TACC: Starting up job 308422 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 i129-405.ranger.tacc.utexas.edu tg455593 Info: Running on 64 processors. Info: 20407 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is kcsa_popcwieq-04.conf TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE kcsa_popcwieq-03.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 752000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 67.846 0 0 Info: PERIODIC CELL BASIS 2 0 70.5798 0 Info: PERIODIC CELL BASIS 3 0 0 96.4845 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_popcwieq-03.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-04.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 753000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME kcsa_popcwieq-04.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME kcsa_popcwieq-04 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME kcsa_popcwieq-04.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 1.29045e-05 4.4874e-05 2.65213e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE 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 100 100 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 1225339925 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_popcwieq-03.restart.coor Info: FIRST TIMESTEP 752000 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 61156 kB of memory in use. Info: Entering startup phase 1 with 61157 kB of memory in use. Info: Entering startup phase 2 with 70725 kB of memory in use. Info: Entering startup phase 3 with 71094 kB of memory in use. Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 5 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0144794 -0.00452209 0.00288002 Info: LARGEST PATCH (23) HAS 649 ATOMS Info: CREATING 2997 COMPUTE OBJECTS Info: Entering startup phase 4 with 76556 kB of memory in use. Info: PME using 50 and 50 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 1 2 3 5 6 7 9 10 11 13 ... Info: PME TRANS LOCATIONS: 1 2 3 4 5 6 8 9 10 12 ... Info: Entering startup phase 5 with 76556 kB of memory in use. Info: Entering startup phase 6 with 71458 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 71478 kB of memory in use. Info: CREATING 2997 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: Entering startup phase 8 with 72845 kB of memory in use. Info: Finished startup with 72847 kB of memory in use. TCL: Running for 250000 steps PRESSURE: 752000 -98.8437 112.107 16.9815 112.107 -120.481 -104.971 16.9815 -104.971 52.5038 GPRESSURE: 752000 -127.13 -65.5036 28.7096 202.424 -58.8681 -93.3282 -67.9624 -202.259 80.6635 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 -120651.8241 1389.3047 0.0000 0.0000 32025.6815 -65182.7159 311.8613 -64960.5737 -64960.5737 311.8613 -55.6071 -35.1116 462021.5386 -55.6071 -35.1116 OPENING EXTENDED SYSTEM TRAJECTORY FILE PRESSURE: 752050 353.843 21.8019 57.1939 21.8019 -533.283 -76.8471 57.1939 -76.8471 -392.898 GPRESSURE: 752050 327.233 38.2524 24.3422 21.8028 -569.143 70.341 171.9 -28.0335 -219.811 PRESSAVG: 752050 -189.256 66.0239 43.0168 66.0239 -164.234 96.3635 43.0168 96.3635 -12.1015 GPRESSAVG: 752050 -185.947 53.8321 33.4205 63.0094 -179.309 107.112 32.7148 91.2521 -7.11268 ENERGY: 752050 2854.5446 12384.8229 6534.0817 272.6773 -120556.2955 1425.9272 0.0000 0.0000 31814.5204 -65269.7213 309.8050 -65047.5336 -65049.0603 310.6740 -190.7796 -153.9069 462264.6736 -121.8639 -124.1229 PRESSURE: 752100 -173.219 467.372 -75.8216 467.372 5.53606 254.276 -75.8216 254.276 275.9 GPRESSURE: 752100 -57.8146 410.097 -147.503 417.047 -29.658 326.376 -90.7582 117.965 271.407 PRESSAVG: 752100 -83.0428 140.242 5.28733 140.242 -148.446 51.1447 5.28733 51.1447 -39.9474 GPRESSAVG: 752100 -83.7007 145.586 8.99998 145.837 -150.239 50.8711 10.8802 49.8657 -41.5304 Info: Initial time: 64 CPUs 0.0422823 s/step 0.244689 days/ns 75696 kB memory ENERGY: 752100 2902.8173 12350.8887 6487.5442 262.9415 -120744.3494 1467.7426 0.0000 0.0000 31982.1505 -65290.2647 311.4374 -65068.5192 -65070.5548 309.7083 36.0722 61.3116 461193.3760 -90.4787 -91.8234 PRESSURE: 752150 -222.917 29.3659 -352.703 29.3659 -290.718 83.095 -352.703 83.095 -148.187 GPRESSURE: 752150 -296.771 57.7112 -235.608 101.707 -203.087 30.8625 -214.586 134.409 -101.885 PRESSAVG: 752150 215.227 108.447 28.7644 108.447 -109.247 73.6129 28.7644 73.6129 -88.702 GPRESSAVG: 752150 210.968 113.297 29.7393 97.1967 -104.444 55.5839 27.1448 82.7363 -84.4717 ENERGY: 752150 2955.8752 12455.2529 6469.1163 253.2179 -120277.5705 1282.8601 0.0000 0.0000 31583.9946 -65277.2534 307.5602 -65053.0737 -65066.4530 309.8048 -220.6074 -200.5811 461350.3368 5.7594 7.3508 LDB: TIME 15.4633 LOAD: AVG 2.54789 MAX 4.17164 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.744276 Info: Adjusted background load on 42 nodes. LDB: TIME 15.4702 LOAD: AVG 2.63132 MAX 2.68574 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 Alg7 0.827708 LDB: TIME 15.4703 LOAD: AVG 2.63132 MAX 2.68574 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 Alg7 0.827708 PRESSURE: 752200 -90.2316 -7.58304 208.818 -7.58304 -235.722 -106.66 208.818 -106.66 -56.5284 GPRESSURE: 752200 -26.4724 -20.4225 120.902 -11.4742 -308.084 -62.276 174.411 -147.795 38.7118 PRESSAVG: 752200 -115.452 21.781 21.6093 21.781 -68.5137 -45.44 21.6093 -45.44 -40.9917 GPRESSAVG: 752200 -115.561 15.882 18.7587 23.5508 -76.1527 -44.9103 16.9475 -48.3737 -38.8731 Info: Initial time: 64 CPUs 0.0417665 s/step 0.241704 days/ns 76126 kB memory ENERGY: 752200 2873.5167 12590.9113 6492.7145 268.3528 -120356.3905 1294.4241 0.0000 0.0000 31727.4801 -65108.9911 308.9575 -64885.6910 -64896.4068 310.3567 -127.4939 -98.6148 461647.6209 -74.9858 -76.8624 PRESSURE: 752250 -218.872 23.6251 33.1211 23.6251 35.7486 -380.772 33.1211 -380.772 212.938 GPRESSURE: 752250 -217.637 98.7164 -84.1303 56.905 139.881 -335.514 31.4608 -470.733 159.19 PRESSAVG: 752250 -38.0727 110.632 130.627 110.632 -234.201 -34.3888 130.627 -34.3888 -76.3879 GPRESSAVG: 752250 -25.8811 105.946 133.306 106.41 -235.789 -26.9256 158.414 -36.1953 -86.3777 ENERGY: 752250 2853.6118 12368.4338 6504.8983 265.8844 -120487.9787 1423.1322 0.0000 0.0000 31946.5527 -65125.4655 311.0907 -64908.3326 -64893.2659 310.5523 9.9384 27.1445 460804.4295 -116.2206 -116.0158 LDB: TIME 18.4031 LOAD: AVG 2.62474 MAX 2.81122 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.791467 LDB: TIME 18.4053 LOAD: AVG 2.62474 MAX 2.67714 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.791467 PRESSURE: 752300 -53.0063 83.7569 46.2361 83.7569 46.8863 -29.0308 46.2361 -29.0308 -289.709 GPRESSURE: 752300 -92.9403 -76.6815 2.10261 217.972 16.7856 -64.2893 -14.1279 178.786 -137.515 PRESSAVG: 752300 -27.5203 41.3781 -18.2475 41.3781 -12.8598 -132.009 -18.2475 -132.009 68.4153 GPRESSAVG: 752300 -36.2246 53.0258 -20.0557 42.9369 -4.81579 -142.003 -36.6401 -125.177 66.8951 Info: Initial time: 64 CPUs 0.0289825 s/step 0.167723 days/ns 76314 kB memory ENERGY: 752300 2851.3236 12584.2939 6482.3477 255.1706 -120584.4475 1297.7753 0.0000 0.0000 31883.3371 -65230.1993 310.4752 -65005.6324 -65015.1904 310.7462 -98.6096 -71.2231 460468.2624 9.3450 8.6183 PRESSURE: 752350 -4.38119 188.16 -234.056 188.16 -489.249 185.42 -234.056 185.42 -373.119 GPRESSURE: 752350 -28.7407 227.158 -157.018 9.36569 -456.068 285.718 -138.112 21.7998 -305.121 PRESSAVG: 752350 120.274 17.7894 42.0205 17.7894 -86.0569 -8.25249 42.0205 -8.25249 -9.08533 GPRESSAVG: 752350 127.644 7.24841 52.6342 15.218 -93.9774 3.97758 34.3186 -17.4109 -7.1957 ENERGY: 752350 2975.8605 12456.9699 6551.2796 236.5420 -120463.8134 1370.6133 0.0000 0.0000 31689.6184 -65182.9297 308.5888 -64967.4300 -64945.1370 310.2025 -288.9166 -263.3099 461046.1063 8.3772 8.8236 LDB: TIME 21.2956 LOAD: AVG 2.63006 MAX 2.80048 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.794942 LDB: TIME 21.2974 LOAD: AVG 2.63006 MAX 2.67897 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.794942 PRESSURE: 752400 389.205 80.7444 -40.8814 80.7444 329.854 115.157 -40.8814 115.157 153.075 GPRESSURE: 752400 306.786 119.382 -116.542 177.948 471.908 49.3828 -91.9981 3.33426 206.826 PRESSAVG: 752400 220.257 -3.78693 13.7061 -3.78693 -128.148 -44.6624 13.7061 -44.6624 67.5928 GPRESSAVG: 752400 219.436 6.02715 12.8132 -4.77753 -123.584 -43.1871 12.9271 -43.0558 67.3373 Info: Benchmark time: 64 CPUs 0.0287238 s/step 0.166226 days/ns 76394 kB memory ENERGY: 752400 2834.8903 12474.0791 6535.1046 261.8443 -120794.0641 1554.9730 0.0000 0.0000 31945.9690 -65187.2038 311.0851 -64966.9628 -64962.1109 310.4031 290.7109 328.5069 460815.1951 53.2340 54.3965 PRESSURE: 752450 6.00783 -10.1398 -112.404 -10.1398 63.8481 -238.323 -112.404 -238.323 70.4252 GPRESSURE: 752450 151.555 -170.298 -76.4017 -72.9783 -5.74459 -247.621 -147.586 -269.494 47.9348 PRESSAVG: 752450 -11.5337 78.1827 -13.1043 78.1827 -50.8718 -70.4234 -13.1043 -70.4234 -26.108 GPRESSAVG: 752450 -17.0035 80.9443 -12.06 72.1951 -41.8833 -74.1844 -0.706014 -66.2207 -25.7914 ENERGY: 752450 2788.7679 12512.8983 6600.1109 260.9544 -120600.6025 1466.0946 0.0000 0.0000 31725.1487 -65246.6277 308.9347 -65026.6011 -65021.2786 310.8956 46.7604 64.5817 460994.1933 -29.5045 -28.2261 PRESSURE: 752500 14.043 -34.5081 -103.841 -34.5081 -323.962 45.2753 -103.841 45.2753 -547.521 GPRESSURE: 752500 -12.9923 -37.0904 -76.0097 -177.531 -344.526 80.654 24.3147 42.4686 -457.784 PRESSAVG: 752500 195.89 13.8571 -52.6405 13.8571 -74.7846 73.6281 -52.6405 73.6281 -27.5525 GPRESSAVG: 752500 196.923 16.1407 -47.2119 9.50832 -82.1558 74.7877 -50.6266 71.7425 -21.8635 Info: Benchmark time: 64 CPUs 0.0283566 s/step 0.1641 days/ns 76370 kB memory TIMING: 752500 CPU: 17.4359, 0.0342404/step Wall: 17.4359, 0.0342404/step, 2.37305 hours remaining, 76370 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 752500 2839.7144 12314.1565 6538.0506 258.2636 -120284.4392 1206.4995 0.0000 0.0000 31909.4044 -65218.3502 310.7290 -64998.5443 -64994.0723 309.7539 -285.8133 -271.7674 461578.9396 31.1844 30.9679 PRESSURE: 752550 -261.631 100.561 -174.071 100.561 -183.302 -64.1522 -174.071 -64.1522 -231.499 GPRESSURE: 752550 -232.201 82.0764 -171.56 65.1684 -224.63 -158.236 -94.7321 -43.8909 -115.321 PRESSAVG: 752550 -92.1121 100.039 -22.5477 100.039 -103.599 -105.683 -22.5477 -105.683 8.11296 GPRESSAVG: 752550 -98.6829 91.6436 -13.5655 102.599 -97.3247 -106.134 -24.4224 -112.825 6.5926 ENERGY: 752550 2897.6603 12402.3840 6535.5058 266.7729 -120334.1977 1223.9204 0.0000 0.0000 31917.7991 -65090.1551 310.8108 -64871.7318 -64862.3203 310.6277 -225.4774 -190.7173 461922.5201 -62.5327 -63.1383 PRESSURE: 752600 7.04664 14.3684 88.1501 14.3684 -417.126 -137.424 88.1501 -137.424 265.643 GPRESSURE: 752600 49.0278 70.0685 11.0979 171.025 -393.36 -116.855 123.972 23.6929 282.082 PRESSAVG: 752600 -71.1555 30.7025 42.6382 30.7025 -205.612 2.10227 42.6382 2.10227 -13.7777 GPRESSAVG: 752600 -62.4556 30.9628 38.9626 34.3396 -210.273 4.8407 34.1136 9.06218 -19.5091 Info: Benchmark time: 64 CPUs 0.028472 s/step 0.164769 days/ns 76405 kB memory ENERGY: 752600 2863.9294 12499.5425 6575.8444 261.8093 -120462.1216 1240.4780 0.0000 0.0000 31850.9016 -65169.6165 310.1593 -64945.5616 -64959.4766 310.2546 -48.1455 -20.7498 461449.9356 -96.8482 -97.4124 PRESSURE: 752650 -158.153 298.021 -44.342 298.021 -233.599 -52.6754 -44.342 -52.6754 -124.863 GPRESSURE: 752650 -62.784 186.874 62.2101 275.191 -258.656 179.587 -85.9853 -101.362 -118.732 PRESSAVG: 752650 -22.6897 137.001 -48.9145 137.001 -127.647 -127.274 -48.9145 -127.274 -9.94005 GPRESSAVG: 752650 -27.6621 143.661 -56.1382 127.349 -132.154 -125.678 -50.2131 -125.891 -2.72966 ENERGY: 752650 2916.1950 12265.1755 6523.2593 245.9290 -120351.2619 1222.6007 0.0000 0.0000 32066.5725 -65111.5299 312.2595 -64889.7779 -64889.2235 310.8877 -172.2051 -146.7238 461609.9549 -53.4255 -54.1820 PRESSURE: 752700 -119.617 244.296 -187.891 244.296 23.1903 -21.3353 -187.891 -21.3353 -273.551 GPRESSURE: 752700 -87.0246 222.194 -10.9281 292.853 142.19 -167.715 -90.6034 -0.59409 -268.442 PRESSAVG: 752700 84.3556 93.1153 -19.4399 93.1153 -18.7104 76.8966 -19.4399 76.8966 -76.5944 GPRESSAVG: 752700 85.1183 81.2754 -26.3087 105.614 -20.5698 84.4327 -9.12094 72.7355 -78.1895 ENERGY: 752700 2916.4638 12397.3299 6519.6322 248.1215 -120277.8563 1248.2859 0.0000 0.0000 31843.5812 -65104.4418 310.0880 -64880.7973 -64888.2749 311.1788 -123.3260 -71.0923 460925.9808 -3.6497 -4.5470 PRESSURE: 752750 456.668 161.159 -372.954 161.159 249.647 -4.977 -372.954 -4.977 146.731 GPRESSURE: 752750 409.134 278.886 -357.296 19.2661 389.668 210.329 -321.22 -15.3352 136.479 PRESSAVG: 752750 27.6581 53.6644 -19.323 53.6644 133.428 1.37969 -19.323 1.37969 45.0278 GPRESSAVG: 752750 33.3872 57.9527 -24.0581 56.312 138.137 -4.63774 -28.1808 -6.52319 37.6365 ENERGY: 752750 2894.0116 12474.0992 6509.0330 247.1895 -120751.7994 1673.2517 0.0000 0.0000 31851.8760 -65102.3383 310.1688 -64880.7108 -64880.9638 311.0819 284.3488 311.7601 459623.7261 68.7047 69.7203 PRESSURE: 752800 -135.559 -13.7262 94.6422 -13.7262 -96.7032 1.25084 94.6422 1.25084 -215.553 GPRESSURE: 752800 -124.916 59.3633 88.2516 101.304 -104.22 -28.5186 52.6427 -43.8639 -140.325 PRESSAVG: 752800 4.91885 77.403 26.0834 77.403 150.627 -2.01567 26.0834 -2.01567 -55.1064 GPRESSAVG: 752800 7.42624 87.6066 30.2143 66.4502 150.215 -6.80918 37.6295 2.56281 -50.6914 ENERGY: 752800 2906.6979 12458.1338 6462.0395 265.0166 -120595.9060 1345.2521 0.0000 0.0000 31968.6092 -65190.1568 311.3055 -64966.3381 -64975.7526 311.4506 -149.2715 -123.1535 460092.9387 33.4800 35.6500 PRESSURE: 752850 -61.833 22.1018 -13.3191 22.1018 198.033 263.328 -13.3191 263.328 -71.3159 GPRESSURE: 752850 -46.4932 -31.7996 70.1134 -34.1426 233.965 406.95 -79.4867 312.64 -61.4966 PRESSAVG: 752850 -11.1733 -26.2378 88.07 -26.2378 82.0669 83.4904 88.07 83.4904 56.3343 GPRESSAVG: 752850 -18.7744 -28.3067 83.4411 -30.3074 87.2772 89.4664 86.1276 66.5941 51.0378 ENERGY: 752850 2868.8901 12352.9458 6460.8153 258.3596 -120563.7780 1327.5011 0.0000 0.0000 32123.2684 -65171.9977 312.8116 -64952.7259 -64947.1305 311.5244 21.6279 41.9918 459882.7743 42.4093 39.8469 PRESSURE: 752900 -94.0366 256.29 293.47 256.29 274.326 -114.582 293.47 -114.582 507.692 GPRESSURE: 752900 43.2773 151.766 245.54 170.381 226.49 45.6504 341.869 -139.209 484.303 PRESSAVG: 752900 -241.655 -67.6376 34.5237 -67.6376 145.545 76.0403 34.5237 76.0403 -56.0712 GPRESSAVG: 752900 -237.903 -75.6556 51.5218 -70.6685 144.29 78.2341 32.2607 93.6622 -56.8005 ENERGY: 752900 2917.1831 12448.6429 6507.2961 275.7104 -120863.7246 1504.3837 0.0000 0.0000 31890.0659 -65320.4424 310.5407 -65100.4917 -65094.5543 310.4588 229.3270 251.3570 459317.4188 -50.7269 -50.1380 PRESSURE: 752950 29.9091 328.759 401.681 328.759 505.425 23.3769 401.681 23.3769 -497.847 GPRESSURE: 752950 14.1983 320.764 178.06 351.159 468.443 -38.0038 430.439 27.5451 -369.743 PRESSAVG: 752950 27.0686 37.1096 162.811 37.1096 -40.7998 74.0668 162.811 74.0668 -15.8101 GPRESSAVG: 752950 32.5508 38.3958 139.021 45.5341 -39.7999 62.4402 163.249 78.8938 -16.5998 ENERGY: 752950 2848.9040 12490.9122 6570.0668 271.0144 -120784.3344 1399.7894 0.0000 0.0000 31867.1747 -65336.4728 310.3178 -65115.1033 -65115.8064 310.5713 12.4955 37.6328 460226.7579 -9.8471 -7.9496 PRESSURE: 753000 -34.923 48.3398 -113.09 48.3398 -155.276 116.392 -113.09 116.392 291.393 GPRESSURE: 753000 -10.0908 112.385 -34.8022 -136.92 -44.0879 27.4945 -184.059 201.967 203.048 PRESSAVG: 753000 59.5386 14.5674 47.0867 14.5674 122.748 44.8508 47.0867 44.8508 46.5825 GPRESSAVG: 753000 56.0138 19.8585 63.2421 14.3876 125.906 48.1512 45.3392 33.2812 49.9561 TIMING: 753000 CPU: 31.7532, 0.0286346/step Wall: 31.7532, 0.0286346/step, 1.98056 hours remaining, 80636 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 753000 2900.1291 12577.7777 6524.5448 248.0089 -120864.5861 1491.2504 0.0000 0.0000 31916.0061 -65206.8691 310.7933 -64984.5956 -64988.4280 310.8630 33.7310 49.6231 460344.5980 76.2897 77.2919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 753000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 753000 WRITING COORDINATES TO RESTART FILE AT STEP 753000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 753000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 753050 -267.657 -50.0361 75.5551 -50.0361 434.976 -173.86 75.5551 -173.86 193.506 GPRESSURE: 753050 -106.491 -62.0801 134.425 -132.296 429.332 -208.298 -10.3067 -210.148 147.66 PRESSAVG: 753050 0.364552 84.8758 39.4939 84.8758 -29.7807 -10.1401 39.4939 -10.1401 -68.1199 GPRESSAVG: 753050 0.905264 81.3856 43.8425 73.1164 -28.3753 2.7382 42.9895 -18.3019 -71.7965 ENERGY: 753050 2914.8243 12505.6485 6537.6755 265.2123 -120686.2985 1476.9328 0.0000 0.0000 31841.7871 -65144.2180 310.0706 -64919.5478 -64931.7234 311.3187 120.2748 156.8337 460084.2363 -32.5120 -33.0888 PRESSURE: 753100 228.384 104.272 -8.79614 104.272 -107.037 -150.502 -8.79614 -150.502 -74.0199 GPRESSURE: 753100 60.4651 -46.1927 38.4641 195.413 0.561349 -320.27 -63.0814 -23.5332 94.9878 PRESSAVG: 753100 65.1893 -61.2703 51.9007 -61.2703 -18.1436 -1.35012 51.9007 -1.35012 -72.0394 GPRESSAVG: 753100 54.4133 -61.0888 49.7459 -54.2793 -11.1178 -8.36497 53.7868 11.7057 -66.0521 ENERGY: 753100 2852.6920 12449.4720 6462.6604 262.2703 -120665.7012 1447.1686 0.0000 0.0000 32272.4596 -64918.9784 314.2644 -64698.1982 -64694.3041 311.5567 15.7758 52.0048 460696.3380 -8.3312 -7.5855 PRESSURE: 753150 40.518 482.044 84.9707 482.044 83.8023 46.7254 84.9707 46.7254 16.9918 GPRESSURE: 753150 45.694 299.237 -38.1461 374.301 188.15 104.99 165.014 40.994 -48.1999 PRESSAVG: 753150 4.38009 35.5997 128.385 35.5997 84.0317 145.186 128.385 145.186 -62.0918 GPRESSAVG: 753150 3.87926 36.7493 123.615 32.9268 80.6802 140.312 127.343 146.687 -60.2406 ENERGY: 753150 2902.1304 12394.6375 6527.0026 262.3527 -120513.4436 1432.3589 0.0000 0.0000 32037.2807 -64957.6807 311.9742 -64739.6910 -64727.9068 311.7290 47.1040 61.8813 460766.9355 8.7733 8.1063 PRESSURE: 753200 204.429 23.0306 61.0933 23.0306 187.229 147.792 61.0933 147.792 -353.077 GPRESSURE: 753200 287.92 74.2196 164.948 88.6868 177.17 54.392 -85.0966 10.9328 -361.269 PRESSAVG: 753200 89.5923 -42.0626 91.974 -42.0626 10.03 7.82103 91.974 7.82103 3.90559 GPRESSAVG: 753200 95.1943 -39.1415 91.204 -50.1779 10.0746 14.8622 100.297 0.625819 -0.100534 ENERGY: 753200 2842.1371 12661.5426 6486.4228 260.4054 -120693.8026 1438.3970 0.0000 0.0000 32087.9878 -64916.9100 312.4680 -64692.2077 -64704.4385 312.4047 12.8600 34.6072 460429.2993 34.5093 35.0561 PRESSURE: 753250 -90.2624 96.1166 158.752 96.1166 -393.556 -26.0328 158.752 -26.0328 383.917 GPRESSURE: 753250 -58.9047 33.922 118.359 -14.4706 -210.385 143.769 105.966 -13.3312 285.336 PRESSAVG: 753250 204.988 16.4419 82.8336 16.4419 141.576 -5.97884 82.8336 -5.97884 16.8771 GPRESSAVG: 753250 202.769 12.3486 87.8579 19.7091 141.045 -5.90983 79.083 -0.478333 14.0733 ENERGY: 753250 2873.6205 12519.3298 6530.9239 248.4975 -120527.6056 1355.5076 0.0000 0.0000 32105.4134 -64894.3129 312.6377 -64671.6740 -64676.6205 312.1227 -33.3004 5.3489 461003.0642 121.1472 119.2959 PRESSURE: 753300 573.683 -160.265 56.4258 -160.265 214.62 7.6973 56.4258 7.6973 409.545 GPRESSURE: 753300 485.717 -134.4 20.6155 -342.771 262.096 -60.9609 163.088 15.608 524.272 PRESSAVG: 753300 -53.7303 -28.7646 -1.19179 -28.7646 -42.8653 -33.6685 -1.19179 -33.6685 40.7851 GPRESSAVG: 753300 -53.0575 -27.6152 -8.51668 -35.4857 -38.0379 -37.4042 3.92267 -33.0438 39.9967 ENERGY: 753300 2911.1604 12586.9946 6538.8668 267.6421 -120612.9147 1591.8139 0.0000 0.0000 31920.0359 -64796.4009 310.8325 -64574.5951 -64573.2675 311.9508 399.2827 424.0283 460026.4531 -18.6035 -17.0329 PRESSURE: 753350 130.931 -83.8305 -313.383 -83.8305 236.457 165.21 -313.383 165.21 -88.6162 GPRESSURE: 753350 197.194 26.6516 -143.834 -62.9577 254.242 154.722 -446.821 140.996 -66.4747 PRESSAVG: 753350 118.289 46.4329 -95.7343 46.4329 201.078 14.8196 -95.7343 14.8196 43.7062 GPRESSAVG: 753350 120.632 42.1083 -94.8151 51.4844 193.408 17.54 -97.8123 17.0065 47.4106 ENERGY: 753350 2898.9838 12490.8394 6520.8418 268.5823 -120431.1800 1490.0097 0.0000 0.0000 31942.5746 -64819.3483 311.0520 -64597.6352 -64594.9736 312.5752 92.9238 128.3203 460683.8469 121.0246 120.4835 PRESSURE: 753400 -248.911 243.527 206.773 243.527 -67.1524 261.439 206.773 261.439 -108.033 GPRESSURE: 753400 -241.087 -9.94736 195.06 365.121 10.9006 201.863 151.906 175.466 -122.374 PRESSAVG: 753400 2.48949 100.863 43.7798 100.863 -159.354 -23.365 43.7798 -23.365 -34.9169 GPRESSAVG: 753400 3.11293 98.7839 32.8149 97.4867 -152.976 -33.1378 48.7218 -25.0539 -37.2066 ENERGY: 753400 2892.9424 12553.4055 6532.1801 252.1666 -120363.4783 1313.4592 0.0000 0.0000 32033.9753 -64785.3492 311.9421 -64559.3265 -64569.5884 312.6236 -141.3654 -117.5202 460251.4143 -63.9270 -62.3564 PRESSURE: 753450 426.294 -339.03 341.303 -339.03 273.302 -209.919 341.303 -209.919 126.534 GPRESSURE: 753450 473.25 -226.705 309.473 -142.372 191.463 -212.603 79.1929 -66.9867 263.839 PRESSAVG: 753450 -56.4216 65.5105 91.0705 65.5105 95.2835 -128.643 91.0705 -128.643 34.6398 GPRESSAVG: 753450 -52.0525 69.214 87.1924 66.2269 86.5932 -125.618 67.887 -141.28 39.1261 ENERGY: 753450 2858.7155 12605.7529 6497.9940 265.6319 -120518.4954 1482.4154 0.0000 0.0000 31951.2323 -64856.7534 311.1363 -64632.4993 -64636.7530 312.3466 275.3766 309.5173 459358.5214 24.5006 24.5556 PRESSURE: 753500 294.573 82.2378 238.987 82.2378 -250.109 290.127 238.987 290.127 -760.248 GPRESSURE: 753500 168.853 -117.224 291.828 -14.7509 -92.4866 56.039 311.613 173.15 -689.452 PRESSAVG: 753500 159.246 -13.5876 -62.6847 -13.5876 185.389 -42.5829 -62.6847 -42.5829 65.1677 GPRESSAVG: 753500 153.612 -17.7394 -60.5654 -2.05766 195.36 -42.5117 -39.5882 -39.7924 59.4235 TIMING: 753500 CPU: 46.1182, 0.0287299/step Wall: 46.1182, 0.0287299/step, 1.98316 hours remaining, 81097 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 753500 2860.5888 12481.1792 6501.3072 270.2165 -120491.2747 1318.8958 0.0000 0.0000 32027.7261 -65031.3610 311.8812 -64810.4279 -64800.8193 312.4846 -238.5947 -204.3620 459633.0955 136.6008 136.1318 PRESSURE: 753550 151.256 183.316 100.807 183.316 -112.617 -345.057 100.807 -345.057 -218.456 GPRESSURE: 753550 298.533 109.024 162.059 85.012 -175.281 -252.657 39.0293 -137.821 -245.968 PRESSAVG: 753550 60.9454 20.4017 176.506 20.4017 -89.9642 79.4202 176.506 79.4202 -66.7398 GPRESSAVG: 753550 61.4179 19.2354 184.668 3.88012 -97.8461 80.6405 164.786 85.4816 -63.3837 ENERGY: 753550 2953.4416 12514.7437 6526.7441 261.1347 -120608.8023 1392.5818 0.0000 0.0000 32030.7134 -64929.4431 311.9103 -64710.6820 -64696.5256 311.5650 -59.9390 -40.9050 459724.6860 -31.9195 -33.2706 PRESSURE: 753600 -154.973 -4.19133 364.582 -4.19133 -225.439 -8.73996 364.582 -8.73996 -195.148 GPRESSURE: 753600 -123.376 -1.03226 356.995 108.741 -197.419 -37.6554 170.904 91.1845 -184.444 PRESSAVG: 753600 142.121 -24.541 48.2954 -24.541 -3.54089 19.8326 48.2954 19.8326 -51.8882 GPRESSAVG: 753600 147.596 -23.1655 61.2301 -13.9473 -2.03349 16.4888 30.2686 17.6003 -60.5398 ENERGY: 753600 2908.9064 12397.1139 6550.3069 259.4856 -120382.3030 1228.6906 0.0000 0.0000 32162.3344 -64875.4651 313.1920 -64652.7370 -64654.0978 312.0740 -191.8532 -168.4131 460091.8205 28.8973 28.3409 PRESSURE: 753650 133.351 -368.939 -88.2184 -368.939 192.957 -228.922 -88.2184 -228.922 13.2206 GPRESSURE: 753650 113.922 -305.814 -84.9018 -435.372 262.672 -240.788 284.052 -170.662 -0.567236 PRESSAVG: 753650 10.1842 26.8134 30.207 26.8134 202.142 12.8586 30.207 12.8586 64.257 GPRESSAVG: 753650 5.25844 22.0952 20.7869 25.2763 197.261 11.1382 51.6535 5.01289 74.9779 ENERGY: 753650 2908.0027 12511.8535 6544.7260 258.4296 -120601.8688 1440.1025 0.0000 0.0000 32024.9288 -64913.8257 311.8540 -64688.4372 -64699.0145 312.2690 113.1765 125.3421 459400.5925 92.1944 92.4990 PRESSURE: 753700 335.386 150.31 23.8897 150.31 -181.351 140.173 23.8897 140.173 318.036 GPRESSURE: 753700 308.322 130.893 31.7453 190.174 -67.1561 112.234 26.0741 95.9279 240.554 PRESSAVG: 753700 54.5809 58.8478 24.4114 58.8478 144.604 57.4131 24.4114 57.4131 82.1641 GPRESSAVG: 753700 52.1946 60.8867 18.6193 63.1252 145.177 57.5605 37.8222 65.6616 75.6603 ENERGY: 753700 2865.1882 12530.7394 6514.4124 284.3798 -120847.9568 1495.1098 0.0000 0.0000 32053.8226 -65104.3046 312.1353 -64883.9017 -64874.9816 311.2422 157.3570 160.5731 459602.3526 93.7829 91.0106 PRESSURE: 753750 -272.076 -127.349 -35.9473 -127.349 -142.719 18.2793 -35.9473 18.2793 -501.954 GPRESSURE: 753750 -160.692 -56.7048 3.50876 -76.8771 -255.202 91.5522 -40.1796 -54.8245 -409.825 PRESSAVG: 753750 80.3985 93.2761 5.77566 93.2761 97.9826 8.66689 5.77566 8.66689 30.3413 GPRESSAVG: 753750 78.0059 85.4692 3.99748 89.118 91.5387 9.8502 10.1787 3.07308 39.4221 ENERGY: 753750 2928.1180 12494.0534 6490.9046 243.4381 -120703.0302 1543.9901 0.0000 0.0000 31985.9483 -65016.5778 311.4744 -64791.8830 -64803.8526 311.7432 -305.5827 -275.2397 460439.8626 69.5742 69.6555 PRESSURE: 753800 -6.81998 -48.2694 139.816 -48.2694 -497.411 -202.221 139.816 -202.221 -136.539 GPRESSURE: 753800 15.4778 -114.389 -56.4753 44.1933 -517.422 -360.991 131.154 -48.6207 -51.9291 PRESSAVG: 753800 97.7126 -81.4021 87.0025 -81.4021 -10.0909 -21.8654 87.0025 -21.8654 -87.3433 GPRESSAVG: 753800 93.5628 -90.8361 94.777 -75.9401 -20.9635 -23.0805 71.9533 -11.801 -84.6326 ENERGY: 753800 2928.4128 12552.6128 6459.2420 289.5420 -120629.9708 1309.0396 0.0000 0.0000 32040.1598 -65050.9618 312.0023 -64824.4726 -64843.3145 312.3066 -213.5899 -184.6246 460579.2113 0.0928 -4.0111 PRESSURE: 753850 362.52 -48.224 299.058 -48.224 71.996 -361.952 299.058 -361.952 82.1602 GPRESSURE: 753850 405.768 5.26702 332.151 26.9996 125.545 -345.568 48.8886 -217.108 55.7322 PRESSAVG: 753850 135.006 13.9204 -48.478 13.9204 28.5293 8.8966 -48.478 8.8966 14.5145 GPRESSAVG: 753850 136.082 24.9368 -51.9605 -1.18228 29.039 15.3411 -54.0378 4.30279 5.75717 ENERGY: 753850 2930.8241 12412.6068 6506.8580 253.8117 -120826.4005 1568.3197 0.0000 0.0000 32086.1050 -65067.8752 312.4497 -64849.2156 -64835.3383 311.7672 172.2254 195.6815 460383.3283 59.3499 56.9595 PRESSURE: 753900 -181.788 154.758 -226.38 154.758 636.207 -87.9891 -226.38 -87.9891 110.308 GPRESSURE: 753900 -54.2538 173.686 -180.627 339.39 611.812 -63.5596 -199.309 -112.811 121.782 PRESSAVG: 753900 -31.2857 54.5329 14.2641 54.5329 106.925 53.894 14.2641 53.894 49.9124 GPRESSAVG: 753900 -29.5845 58.8747 -1.71235 73.0316 114.167 56.6626 11.6302 55.0736 51.025 ENERGY: 753900 2887.5958 12501.3070 6513.6431 268.8048 -120708.7058 1450.3301 0.0000 0.0000 32078.2277 -65008.7973 312.3730 -64786.0071 -64785.6364 312.3627 188.2421 226.4466 460170.0171 41.8507 45.2025 PRESSURE: 753950 91.6322 248.909 -204.354 248.909 -83.5303 129.611 -204.354 129.611 -47.3147 GPRESSURE: 753950 70.1964 207.594 43.9996 232.41 -13.8157 31.1247 -251.349 192.978 -40.7907 PRESSAVG: 753950 354.161 238.013 -53.4764 238.013 97.704 -20.5448 -53.4764 -20.5448 -22.3444 GPRESSAVG: 753950 344.785 230.242 -42.3508 231.306 92.2026 -23.9126 -49.3744 -14.8232 -10.2146 ENERGY: 753950 2940.5564 12448.9873 6528.4513 271.6604 -120716.8043 1482.4987 0.0000 0.0000 32027.0416 -65017.6086 311.8745 -64792.6633 -64799.4161 311.6442 -13.0710 5.1967 459981.3439 143.1734 142.2576 WRITING COORDINATES TO DCD FILE AT STEP 754000 WRITING COORDINATES TO RESTART FILE AT STEP 754000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 754000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 754000 288.161 -195.51 39.4952 -195.51 118.919 -25.3705 39.4952 -25.3705 180.135 GPRESSURE: 754000 321.614 15.0815 -85.5976 -47.0989 109.133 78.6945 -22.3007 -181.891 250.04 PRESSAVG: 754000 20.0168 97.2343 34.9704 97.2343 191.678 -37.6391 34.9704 -37.6391 -7.10977 GPRESSAVG: 754000 20.9767 104.816 34.4195 95.9702 185.803 -31.215 37.2147 -47.1881 -8.10679 TIMING: 754000 CPU: 60.5017, 0.0287671/step Wall: 60.5017, 0.0287671/step, 1.98174 hours remaining, 81230 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 754000 2916.9517 12496.8718 6563.6603 272.7809 -121142.4714 1832.7080 0.0000 0.0000 31810.8057 -65248.6930 309.7689 -65028.0025 -65018.3864 310.9410 195.7385 226.9294 459858.0705 68.1950 66.2244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 754000 PRESSURE: 754050 -304.524 -401.837 9.40288 -401.837 -93.8242 175.158 9.40288 175.158 219.608 GPRESSURE: 754050 -97.8997 -507.738 -74.9113 -337.104 -77.9501 106.855 -130.931 272.058 114.69 PRESSAVG: 754050 178.494 25.604 -4.08897 25.604 5.55173 43.854 -4.08897 43.854 21.3989 GPRESSAVG: 754050 178.149 27.285 -17.2323 31.1759 11.3095 45.0189 -2.94896 54.9183 20.4351 ENERGY: 754050 2964.2816 12477.5715 6504.7371 245.7318 -120748.7730 1271.9590 0.0000 0.0000 31963.6372 -65320.8548 311.2571 -65099.3810 -65092.4707 310.9770 -59.5799 -20.3865 459991.3022 68.4815 69.9645 PRESSURE: 754100 -148 107.12 -74.6432 107.12 14.6159 -41.3024 -74.6432 -41.3024 28.2131 GPRESSURE: 754100 -117.568 -10.6463 -104.982 150.337 36.9251 -64.6363 -7.97275 -118.382 40.7947 PRESSAVG: 754100 -53.332 121.46 17.3771 121.46 -103.98 -41.8796 17.3771 -41.8796 -64.9242 GPRESSAVG: 754100 -49.5585 116.927 23.0614 106.266 -110.564 -35.5315 18.9951 -37.594 -62.7164 ENERGY: 754100 2949.5204 12344.8981 6538.5608 262.0215 -120496.2036 1183.1962 0.0000 0.0000 31873.1639 -65344.8427 310.3761 -65123.6337 -65116.4853 310.4079 -35.0570 -13.2827 460150.5087 -74.0786 -74.2795 PRESSURE: 754150 -60.126 165.128 65.5752 165.128 -190.81 278.73 65.5752 278.73 148.47 GPRESSURE: 754150 -69.494 307.287 -16.2103 107.842 -139.703 389.317 -94.2962 354.07 178.474 PRESSAVG: 754150 -176.573 59.3303 8.53128 59.3303 -239.098 -113.91 8.53128 -113.91 -47.9063 GPRESSAVG: 754150 -175.152 68.5719 9.62974 72.0957 -240.435 -110.498 10.7369 -103.904 -47.0234 ENERGY: 754150 2919.8150 12445.8397 6550.2265 267.9115 -120604.0537 1215.0310 0.0000 0.0000 31887.7610 -65317.4691 310.5182 -65096.1669 -65093.2104 310.2147 -34.1552 -10.2410 459277.0353 -154.5257 -154.2035 PRESSURE: 754200 -15.5079 210.671 -45.4652 210.671 223.473 158.389 -45.4652 158.389 -78.2514 GPRESSURE: 754200 48.8431 321.098 -78.3133 189.588 279.917 1.11917 -80.5456 23.9114 -141.009 PRESSAVG: 754200 43.2281 118.293 4.08873 118.293 195.487 99.6365 4.08873 99.6365 133.248 GPRESSAVG: 754200 46.7824 118.707 4.748 112.521 195.199 102.047 -6.24654 74.2177 122.282 ENERGY: 754200 2856.4365 12523.6728 6546.2632 255.4577 -120872.7999 1507.5726 0.0000 0.0000 31956.5434 -65226.8537 311.1880 -65005.6874 -65002.4135 310.8213 43.2378 62.5836 459683.4428 123.9877 121.4212 PRESSURE: 754250 -52.3289 87.4257 -164.515 87.4257 -875.855 -360.001 -164.515 -360.001 -221.568 GPRESSURE: 754250 -126.059 163.696 -115.401 75.0425 -711.557 -347.074 -119.064 -258.875 -181.344 PRESSAVG: 754250 56.8322 78.4442 25.3842 78.4442 -50.0487 -56.3429 25.3842 -56.3429 -37.4637 GPRESSAVG: 754250 52.3365 75.7908 33.2078 88.8695 -47.6673 -54.7362 14.0891 -40.4872 -35.4536 ENERGY: 754250 2895.0024 12422.8988 6553.3296 254.9184 -120427.7779 1137.1032 0.0000 0.0000 31844.6641 -65319.8615 310.0986 -65098.2494 -65097.5003 310.8150 -383.2506 -339.6531 459666.1090 -10.2267 -10.2615 PRESSURE: 754300 -26.9717 166.809 -71.522 166.809 -62.769 -16.0737 -71.522 -16.0737 -135.844 GPRESSURE: 754300 -65.8733 135.666 -55.0882 -8.30745 -23.4455 93.7193 -126.754 -144.976 -34.2326 PRESSAVG: 754300 -258.822 73.9018 19.0069 73.9018 -31.8829 -14.2277 19.0069 -14.2277 -54.8498 GPRESSAVG: 754300 -255.031 71.0858 12.1136 69.3072 -27.1809 -10.215 26.8436 -29.0952 -50.21 ENERGY: 754300 2894.3540 12423.9133 6560.6606 277.3620 -120547.5300 1255.3055 0.0000 0.0000 31811.4791 -65324.4554 309.7754 -65104.4957 -65098.4859 310.2670 -75.1948 -41.1838 459668.3132 -115.1850 -110.8072 PRESSURE: 754350 167.387 -72.5897 -24.8916 -72.5897 -56.3344 -136.534 -24.8916 -136.534 -2.60357 GPRESSURE: 754350 111.638 -66.952 -66.0989 149.418 -46.0347 -362.501 -135.023 -189.464 126.389 PRESSAVG: 754350 -22.9913 31.63 0.0414894 31.63 41.2754 -6.66771 0.0414894 -6.66771 55.1582 GPRESSAVG: 754350 -17.7855 32.422 -10.8536 22.3964 38.9611 -0.27526 7.98331 4.0206 54.7026 ENERGY: 754350 2955.3813 12440.4139 6573.0963 271.7834 -120680.8637 1408.8529 0.0000 0.0000 31803.6138 -65227.7221 309.6988 -65006.8050 -65004.9706 310.3865 36.1496 63.9973 460374.2606 24.4808 25.2927 PRESSURE: 754400 -225.434 347.521 141.236 347.521 -310.852 -138.688 141.236 -138.688 -208.78 GPRESSURE: 754400 -139.623 197.722 230.485 298.231 -398.349 -155.044 26.5465 -141.001 -140.547 PRESSAVG: 754400 45.0469 107.057 16.2541 107.057 56.9859 -23.1087 16.2541 -23.1087 11.2492 GPRESSAVG: 754400 41.08 107.186 16.0887 109.624 58.2648 -31.8107 13.9845 -22.7415 17.2242 ENERGY: 754400 2882.1850 12378.8336 6529.9981 286.5867 -120519.2321 1414.4841 0.0000 0.0000 31830.1022 -65197.0425 309.9568 -64978.2641 -64967.5877 310.4119 -248.3551 -226.1729 460035.8072 37.7607 38.8563 PRESSURE: 754450 -263.944 74.9408 -117.993 74.9408 -102.457 -56.3085 -117.993 -56.3085 -170.828 GPRESSURE: 754450 -288.952 -20.3048 -63.5674 17.4308 -50.5952 -21.5169 62.3418 8.11256 -124.414 PRESSAVG: 754450 133.248 -50.496 110.546 -50.496 -15.9629 -25.9779 110.546 -25.9779 -2.20597 GPRESSAVG: 754450 140.777 -46.7593 121.871 -60.2686 -19.1314 -25.1525 101.197 -18.651 -6.69794 ENERGY: 754450 2824.1939 12443.4283 6570.8825 272.7576 -120281.3158 1219.8465 0.0000 0.0000 31886.7291 -65063.4778 310.5082 -64841.9048 -64841.9863 310.3776 -179.0762 -154.6536 460429.9706 38.3597 38.3160 PRESSURE: 754500 191.727 48.1966 329.993 48.1966 185.175 52.1008 329.993 52.1008 330.812 GPRESSURE: 754500 171.854 53.8857 130.485 88.7889 201.382 9.41566 233.279 -19.9882 439.558 PRESSAVG: 754500 97.0667 -34.5798 -63.3706 -34.5798 11.3911 27.468 -63.3706 27.468 26.8863 GPRESSAVG: 754500 98.6767 -35.5164 -58.6082 -25.7202 12.1291 25.6646 -56.5327 15.4981 24.0355 TIMING: 754500 CPU: 74.8794, 0.0287552/step Wall: 74.8793, 0.0287553/step, 1.97692 hours remaining, 81101 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 754500 2880.1471 12415.2689 6543.3434 286.6504 -120565.6419 1428.6171 0.0000 0.0000 31787.8775 -65223.7375 309.5456 -65003.0062 -64998.0566 310.3252 235.9045 270.9315 460298.0246 45.1147 44.9471 PRESSURE: 754550 28.1373 79.42 -227.454 79.42 118.791 -351.997 -227.454 -351.997 -570.325 GPRESSURE: 754550 39.2677 84.0524 -172.63 37.281 3.69308 -199.252 -160.618 -206.006 -401.283 PRESSAVG: 754550 142.206 127.613 130.324 127.613 51.71 -73.4207 130.324 -73.4207 -43.1215 GPRESSAVG: 754550 142.935 118.172 118.112 131.012 46.7455 -64.9865 127.387 -76.3707 -37.6675 ENERGY: 754550 2802.0125 12523.5992 6540.4363 247.1498 -120690.0636 1514.4411 0.0000 0.0000 31851.8096 -65210.6149 310.1682 -64991.1455 -64982.8654 309.9075 -141.1323 -119.4408 460569.5341 50.2649 50.6709 PRESSURE: 754600 -122.662 468.244 -212.592 468.244 -701.053 297.022 -212.592 297.022 -135.053 GPRESSURE: 754600 -110.055 477.47 -111.166 364.187 -624.399 343.622 -53.0615 211.078 -162.373 PRESSAVG: 754600 44.798 100.86 -173.943 100.86 84.942 16.3517 -173.943 16.3517 6.58982 GPRESSAVG: 754600 41.2279 106.062 -176.874 102.921 87.9483 13.6146 -166.356 8.79502 7.13905 ENERGY: 754600 2902.6677 12413.9883 6586.6739 266.9797 -120539.6698 1408.3186 0.0000 0.0000 31784.8470 -65176.1947 309.5161 -64954.8139 -64951.6591 310.7269 -319.5895 -298.9426 460073.1446 45.4433 45.4384 PRESSURE: 754650 587.507 286.128 -104.044 286.128 885.863 181.956 -104.044 181.956 -153.06 GPRESSURE: 754650 693.225 182.228 -47.5911 319.471 879.331 238.592 -64.5098 133.178 -136.305 PRESSAVG: 754650 82.9182 78.6359 52.6944 78.6359 61.6754 15.6669 52.6944 15.6669 1.2686 GPRESSAVG: 754650 80.5659 76.6492 58.5352 74.5385 65.1948 7.68442 47.1296 19.5171 -4.21038 ENERGY: 754650 2814.6005 12478.5428 6547.0958 260.9195 -120618.2273 1523.1389 0.0000 0.0000 31945.6470 -65048.2830 311.0819 -64826.5011 -64827.5921 310.5917 440.1035 478.7504 459616.3481 48.6207 47.1834 PRESSURE: 754700 -449.946 79.3906 18.6921 79.3906 46.3661 -282.036 18.6921 -282.036 -683.451 GPRESSURE: 754700 -520.789 -11.7431 14.5448 58.7831 130.428 -302.928 12.5956 -249.966 -629.94 PRESSAVG: 754700 -95.1148 -0.260437 39.6633 -0.260437 80.741 -1.49234 39.6633 -1.49234 -53.2666 GPRESSAVG: 754700 -92.4844 2.85597 39.968 -1.35847 77.7013 2.28484 30.0075 -2.1085 -45.9188 ENERGY: 754700 2893.9083 12411.0872 6555.0961 264.2211 -120366.4829 1191.1647 0.0000 0.0000 32003.9485 -65047.0571 311.6497 -64826.5076 -64819.1689 311.7593 -362.3434 -340.1004 461143.1273 -22.5468 -20.2340 PRESSURE: 754750 -413.023 11.8221 313.034 11.8221 -440.884 50.3323 313.034 50.3323 -543.889 GPRESSURE: 754750 -471.891 -82.4204 468.703 14.4765 -281.573 110.987 148.323 17.0891 -521.592 PRESSAVG: 754750 -154.654 124.718 10.1199 124.718 -88.3656 64.2971 10.1199 64.2971 -63.9308 GPRESSAVG: 754750 -153.384 118.233 6.13357 136.652 -86.2601 73.3284 15.6422 55.95 -62.9286 ENERGY: 754750 2869.4138 12520.8985 6581.8208 273.2362 -120161.9531 957.1036 0.0000 0.0000 31907.1473 -65052.3329 310.7070 -64829.8705 -64829.9664 311.1270 -465.9320 -425.0187 461087.4324 -102.3169 -100.8576 PRESSURE: 754800 -327.634 99.0167 64.1198 99.0167 -67.9895 6.8219 64.1198 6.8219 401.275 GPRESSURE: 754800 -253.802 168.062 71.6323 34.7308 -35.7885 59.7427 191.29 11.7813 329.942 PRESSAVG: 754800 -244.115 -29.5725 111.374 -29.5725 -309.754 191.426 111.374 191.426 -118.172 GPRESSAVG: 754800 -247.296 -18.741 116.347 -45.9454 -307.069 187.304 108.882 211.043 -116.851 ENERGY: 754800 2880.9400 12427.3574 6571.3993 267.7316 -120601.2141 1235.4996 0.0000 0.0000 31975.1408 -65243.1453 311.3691 -65016.8740 -65031.0447 310.3383 1.8836 13.4506 460047.4229 -224.0136 -223.7391 PRESSURE: 754850 73.5998 -146.351 -132.146 -146.351 -315.792 245.038 -132.146 245.038 344.312 GPRESSURE: 754850 26.646 70.0437 -299.705 16.8381 -237.249 188.766 -165.251 182.778 398.586 PRESSAVG: 754850 -3.8288 16.9365 23.5061 16.9365 -80.3841 41.1366 23.5061 41.1366 42.5103 GPRESSAVG: 754850 -3.10685 17.9489 19.2852 18.9214 -80.4909 38.089 19.2326 45.5213 38.1245 ENERGY: 754850 2882.0289 12451.7033 6598.9952 265.3317 -120604.8948 1348.8194 0.0000 0.0000 31825.3956 -65232.6206 309.9109 -65010.9482 -65010.5259 310.3682 34.0399 62.6608 459440.3267 -13.9008 -15.1577 PRESSURE: 754900 -595.154 277.38 44.2445 277.38 323.909 21.1966 44.2445 21.1966 -50.1462 GPRESSURE: 754900 -571.076 236.765 62.8793 90.7544 376.823 210.997 198.612 -58.9783 -32.7074 PRESSAVG: 754900 -109.655 100.649 -26.4092 100.649 -149.625 103.305 -26.4092 103.305 37.1187 GPRESSAVG: 754900 -114.776 103.634 -19.3179 101.318 -146.923 102.559 -25.8557 104.425 44.3131 ENERGY: 754900 2942.1353 12262.7276 6610.1152 269.6506 -120541.8940 1318.7437 0.0000 0.0000 31823.5090 -65315.0125 309.8926 -65096.6116 -65082.7822 309.8132 -107.1305 -75.6535 460168.0559 -74.0535 -72.4619 PRESSURE: 754950 -267.478 -67.7354 10.1604 -67.7354 -22.5323 54.9857 10.1604 54.9857 -134.184 GPRESSURE: 754950 -177.745 31.1373 120.133 -61.3111 9.59454 -2.95024 89.2083 -25.5831 -194.206 PRESSAVG: 754950 -2.34219 83.2403 -10.2017 83.2403 -1.34136 -16.3689 -10.2017 -16.3689 -19.1389 GPRESSAVG: 754950 5.22061 71.4368 -8.56171 80.4574 -3.66235 -19.2065 -2.77617 -20.9419 -24.5298 ENERGY: 754950 2890.4641 12434.8192 6531.7294 253.8773 -120876.3935 1424.5371 0.0000 0.0000 31871.3630 -65469.6034 310.3586 -65251.0645 -65237.2496 309.9585 -141.3981 -120.7855 460093.7660 -7.6075 -7.6572 WRITING COORDINATES TO DCD FILE AT STEP 755000 WRITING COORDINATES TO RESTART FILE AT STEP 755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 755000 -128.961 -128.499 124.852 -128.499 159.116 -83.3116 124.852 -83.3116 145.861 GPRESSURE: 755000 -66.4685 -58.9981 60.46 12.4036 122.02 -42.2612 25.4277 -196.092 225.264 PRESSAVG: 755000 -51.1574 19.5661 68.8284 19.5661 -57.623 -119.584 68.8284 -119.584 -20.9461 GPRESSAVG: 755000 -55.6621 27.9038 68.5421 32.7984 -56.0888 -114.818 57.7222 -131.605 -18.6639 TIMING: 755000 CPU: 89.2332, 0.0287077/step Wall: 89.2332, 0.0287077/step, 1.96967 hours remaining, 81263 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 755000 2886.0658 12254.8187 6579.4881 264.9528 -120688.3355 1526.7509 0.0000 0.0000 31807.3333 -65368.9258 309.7351 -65148.0283 -65148.6857 309.7214 58.6718 93.6051 460022.8585 -43.2422 -43.4716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 755000 PRESSURE: 755050 174.381 96.5954 173.393 96.5954 202.995 -64.8828 173.393 -64.8828 -46.0708 GPRESSURE: 755050 243.379 45.4144 254.626 109.428 71.1595 24.5908 320.475 -190.151 5.90679 PRESSAVG: 755050 17.2559 7.86138 12.0839 7.86138 170.889 -51.5009 12.0839 -51.5009 -2.60894 GPRESSAVG: 755050 18.7313 13.6887 3.34963 1.4102 164.598 -51.5063 23.4916 -42.0163 1.1669 ENERGY: 755050 2860.3901 12401.9304 6588.7753 283.3022 -120716.2626 1372.7217 0.0000 0.0000 31856.8849 -65352.2582 310.2176 -65128.0394 -65138.1662 310.3920 110.4351 106.8152 460081.3794 61.8452 61.4989 PRESSURE: 755100 177.609 -94.8975 44.4855 -94.8975 -286.122 17.4403 44.4855 17.4403 -342.419 GPRESSURE: 755100 55.4169 8.20109 -41.3707 -83.6592 -145.693 -50.8555 -102.022 -119.941 -272.458 PRESSAVG: 755100 125.448 -81.983 63.7273 -81.983 14.9348 29.1764 63.7273 29.1764 95.0793 GPRESSAVG: 755100 127.013 -82.588 75.3468 -81.0885 16.6838 18.919 55.5867 35.8667 91.248 ENERGY: 755100 2907.3391 12429.9377 6575.8137 261.3501 -120876.4673 1526.1992 0.0000 0.0000 31796.0626 -65379.7648 309.6253 -65155.3624 -65165.0800 309.9696 -150.3107 -120.9116 460607.9353 78.4874 78.3151 PRESSURE: 755150 -337.487 202.588 120.153 202.588 -213.776 28.3069 120.153 28.3069 -522.777 GPRESSURE: 755150 -286.633 120.844 91.2091 326.276 -197.438 100.148 36.7625 135.807 -494.268 PRESSAVG: 755150 -116.885 41.0293 -8.00767 41.0293 57.5962 -33.7317 -8.00767 -33.7317 -64.064 GPRESSAVG: 755150 -117.33 38.2463 -20.2336 45.0447 54.3468 -27.2209 -4.77819 -32.1983 -64.1307 ENERGY: 755150 2923.8275 12410.6386 6552.6777 257.0214 -120726.4739 1382.6819 0.0000 0.0000 31854.7579 -65344.8689 310.1969 -65121.3073 -65128.6625 310.1210 -358.0132 -326.1130 460455.9536 -41.1175 -42.3714 PRESSURE: 755200 322.958 -211.792 127.005 -211.792 487.057 -237.011 127.005 -237.011 -53.8866 GPRESSURE: 755200 363.933 -142.576 231.842 -149.919 537.583 -202.857 88.6576 -234.013 -66.354 PRESSAVG: 755200 -46.9591 143.388 -37.0118 143.388 102.71 -48.7518 -37.0118 -48.7518 -3.07889 GPRESSAVG: 755200 -42.5288 145.385 -38.7011 145.682 94.3633 -56.3771 -31.6259 -59.015 -7.01346 ENERGY: 755200 2857.3969 12369.6551 6531.0604 275.1140 -120624.2267 1278.6608 0.0000 0.0000 31963.5382 -65348.8014 311.2562 -65126.1359 -65130.3634 310.1080 252.0426 278.3875 460664.9932 17.5574 14.9403 PRESSURE: 755250 110.467 -127.642 166.748 -127.642 -262.929 131.915 166.748 131.915 -322.08 GPRESSURE: 755250 57.6477 -192.717 167.336 -183.591 -154.79 138.33 -12.814 150.062 -359.681 PRESSAVG: 755250 46.7537 22.7854 67.7856 22.7854 -99.4079 43.9549 67.7856 43.9549 -36.7311 GPRESSAVG: 755250 40.4757 22.2097 61.8253 20.867 -94.781 51.9428 65.212 57.3472 -30.7561 ENERGY: 755250 2910.9005 12470.6607 6490.4807 269.3321 -120980.8887 1547.7655 0.0000 0.0000 31887.4818 -65404.2674 310.5155 -65182.0531 -65186.2214 310.0944 -158.1808 -152.2744 460703.6997 -29.7951 -28.3538 PRESSURE: 755300 -79.8264 -15.7343 142.589 -15.7343 465.735 42.613 142.589 42.613 569.895 GPRESSURE: 755300 32.1583 111.072 201.502 -156.245 498.907 80.0357 114.025 124.085 416.562 PRESSAVG: 755300 34.8363 -28.6908 119.905 -28.6908 138.64 82.9111 119.905 82.9111 -30.7595 GPRESSAVG: 755300 30.8997 -29.9258 121.042 -43.5775 135.142 74.1672 112.807 76.921 -27.3379 ENERGY: 755300 2813.6286 12436.8337 6542.4786 259.8649 -120562.2384 1542.7406 0.0000 0.0000 31705.9779 -65260.7141 308.7481 -65038.5800 -65043.0145 309.9869 318.6011 315.8759 460550.2000 47.5724 46.2345 PRESSURE: 755350 -792.797 -133.864 -170.823 -133.864 -470.723 34.8771 -170.823 34.8771 -471.583 GPRESSURE: 755350 -761.618 -1.59514 -92.573 -304.463 -436.123 169.636 -57.2997 96.0379 -473.904 PRESSAVG: 755350 -43.7769 45.8388 -40.927 45.8388 -78.5172 26.7155 -40.927 26.7155 -36.7703 GPRESSAVG: 755350 -33.2233 44.6812 -39.1333 59.9938 -90.3514 39.8628 -31.3797 30.0178 -40.1017 ENERGY: 755350 2997.1750 12451.0308 6568.6819 277.3139 -120368.8660 1128.0638 0.0000 0.0000 31691.0801 -65255.5207 308.6030 -65032.0981 -65041.0663 309.3192 -578.3678 -557.2150 460650.1094 -53.0215 -54.5588 PRESSURE: 755400 -103.096 47.2465 175.432 47.2465 79.7294 -94.8456 175.432 -94.8456 305.763 GPRESSURE: 755400 57.3131 -7.71447 149.866 20.8096 52.8036 -26.2911 186.681 -184.241 215.344 PRESSAVG: 755400 -260.413 50.4999 -24.5803 50.4999 -205.066 -17.6318 -24.5803 -17.6318 -93.2002 GPRESSAVG: 755400 -259.968 50.6253 -19.7199 49.2242 -202.209 -37.3159 -27.7434 -28.107 -88.5966 ENERGY: 755400 2855.1684 12486.9081 6518.9636 288.7595 -120387.5782 1196.0865 0.0000 0.0000 31761.7599 -65279.9321 309.2913 -65058.6773 -65058.9683 310.1760 94.1322 108.4870 459569.8570 -186.2264 -183.5913 PRESSURE: 755450 41.8566 -91.5097 -238.897 -91.5097 -98.4089 -198.743 -238.897 -198.743 13.7441 GPRESSURE: 755450 65.671 -117.768 -188.266 -13.9916 38.68 -150.041 -239.377 -120.517 -95.7453 PRESSAVG: 755450 57.6386 17.3487 -79.7043 17.3487 79.9457 -95.0661 -79.7043 -95.0661 13.7325 GPRESSAVG: 755450 55.0635 14.9543 -73.7266 4.31376 83.2407 -88.4592 -80.5899 -95.9605 16.7038 ENERGY: 755450 2906.8848 12348.3693 6528.1361 268.5697 -120774.9663 1470.2153 0.0000 0.0000 32025.7317 -65227.0595 311.8618 -65009.9725 -64993.0228 309.9344 -14.2694 2.8686 458881.3434 50.4389 51.6693 PRESSURE: 755500 457.982 1.46554 246.223 1.46554 228.992 85.0587 246.223 85.0587 334.066 GPRESSURE: 755500 495.168 92.8257 249.093 59.1117 249.655 70.7067 350.579 173.196 343.358 PRESSAVG: 755500 127.849 54.4372 79.7475 54.4372 114.034 24.9933 79.7475 24.9933 -2.3244 GPRESSAVG: 755500 120.89 57.2968 80.0978 63.1197 113.246 22.4144 86.0641 29.4023 -3.40218 TIMING: 755500 CPU: 103.582, 0.0286974/step Wall: 103.582, 0.0286974/step, 1.96497 hours remaining, 81112 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 755500 2891.0934 12550.7553 6579.0910 247.6034 -121010.3673 1668.4816 0.0000 0.0000 31928.1174 -65145.2250 310.9112 -64921.8053 -64929.2323 310.6327 340.3468 362.7271 458313.4859 79.8529 76.9112 PRESSURE: 755550 155.785 215.622 -157.801 215.622 -221.269 -207.072 -157.801 -207.072 347.897 GPRESSURE: 755550 199.376 225.923 -207.716 255.83 -183.985 -130.328 -33.9743 -152.367 305.876 PRESSAVG: 755550 130.223 127.631 77.6203 127.631 -24.9207 -79.4903 77.6203 -79.4903 -3.70824 GPRESSAVG: 755550 133.633 118.532 67.0596 127.716 -18.1813 -71.9735 84.1137 -85.1972 -12.9275 ENERGY: 755550 2971.7681 12455.5510 6570.2462 258.9206 -120611.4881 1398.2846 0.0000 0.0000 31781.2991 -65175.4185 309.4815 -64948.8057 -64963.8680 310.8029 94.1378 107.0891 459209.5984 33.8648 34.1749 PRESSURE: 755600 298.803 214.319 157.689 214.319 267.613 197.116 157.689 197.116 23.482 GPRESSURE: 755600 423.793 211.735 96.85 129.15 126.231 112.794 105.439 248.149 125.926 PRESSAVG: 755600 -5.58389 48.1105 8.49158 48.1105 101.132 -29.4578 8.49158 -29.4578 7.88324 GPRESSAVG: 755600 -8.55781 54.0137 12.4879 51.9857 98.2054 -33.0885 3.37723 -22.8292 18.5952 ENERGY: 755600 2837.0884 12468.1211 6593.4738 250.9738 -120779.3961 1480.8943 0.0000 0.0000 31974.5068 -65174.3378 311.3630 -64951.0366 -64949.2365 311.2449 196.6329 225.3170 459540.7203 34.4770 36.0810 PRESSURE: 755650 205.852 -23.6648 88.4217 -23.6648 -217.123 -77.3445 88.4217 -77.3445 -3.22854 GPRESSURE: 755650 102.928 13.5566 74.521 -3.83217 -49.3544 -61.3321 123.524 -50.6274 -52.1942 PRESSAVG: 755650 164.809 114.482 60.0064 114.482 1.67935 78.5645 60.0064 78.5645 -89.7688 GPRESSAVG: 755650 169.019 118.341 55.5308 111.934 3.50086 90.3006 64.39 67.037 -94.0537 ENERGY: 755650 2896.9466 12669.0473 6515.4040 261.3555 -120588.4459 1336.8554 0.0000 0.0000 31769.1325 -65139.7047 309.3631 -64919.7086 -64910.7117 310.8513 -4.8329 0.4598 460140.7561 25.5732 26.1555 PRESSURE: 755700 -428.257 -12.0958 182.763 -12.0958 -442.694 18.8887 182.763 18.8887 -63.914 GPRESSURE: 755700 -457.694 59.5847 196.746 -10.8287 -418.712 -61.5605 134.849 47.0799 7.87017 PRESSAVG: 755700 -4.95062 40.6659 7.46981 40.6659 -212.407 -76.2103 7.46981 -76.2103 -128.682 GPRESSAVG: 755700 -8.23247 45.9248 12.5891 42.8641 -206.554 -89.2611 3.1228 -70.9637 -129.465 ENERGY: 755700 2923.9106 12616.9036 6534.1311 249.6784 -120626.9709 1249.6653 0.0000 0.0000 31970.8147 -65081.8672 311.3270 -64855.8794 -64870.0776 311.9061 -311.6214 -289.5119 459857.1256 -115.3465 -114.7503 PRESSURE: 755750 -349.08 315.473 116.571 315.473 209.212 -225.789 116.571 -225.789 -182.198 GPRESSURE: 755750 -296.219 116.63 79.102 183.758 176.883 -163.703 74.1292 -171.829 -97.1868 PRESSAVG: 755750 -94.0761 49.4557 -2.33795 49.4557 -40.2365 175.149 -2.33795 175.149 -18.5756 GPRESSAVG: 755750 -89.6208 42.6074 -6.03366 33.6547 -41.2595 184.569 3.01389 167.913 -20.6966 ENERGY: 755750 2873.0286 12606.3424 6572.3433 270.9329 -120651.5153 1355.1615 0.0000 0.0000 31858.5518 -65115.1548 310.2338 -64894.9816 -64882.6334 311.0967 -107.3557 -72.1742 459717.5129 -50.9627 -50.5257 PRESSURE: 755800 65.6963 276.88 -121.292 276.88 353.936 -264.112 -121.292 -264.112 126.276 GPRESSURE: 755800 164.253 132.834 -23.1529 264.803 383.485 -284.468 -69.0627 -161.346 65.9933 PRESSAVG: 755800 102.526 124.547 133.223 124.547 90.3167 -94.1878 133.223 -94.1878 41.765 GPRESSAVG: 755800 104.014 119.62 141.049 132.306 88.5767 -94.8534 128.813 -102.482 42.701 ENERGY: 755800 2927.1345 12556.1105 6531.5198 254.1880 -120775.3390 1360.1783 0.0000 0.0000 32062.8089 -65083.3989 312.2228 -64862.2239 -64854.0501 312.1135 181.9695 204.5768 460112.5702 78.2026 78.4305 PRESSURE: 755850 488.478 -106.412 12.6479 -106.412 -227.229 102.482 12.6479 102.482 -785.331 GPRESSURE: 755850 309.623 -100.551 -127.26 -53.7748 -209.562 94.3989 62.4678 48.8885 -593.641 PRESSAVG: 755850 32.0502 -31.6325 -17.6594 -31.6325 -138.108 -55.3936 -17.6594 -55.3936 -46.2304 GPRESSAVG: 755850 21.0319 -25.804 -26.5142 -36.6779 -128.694 -60.6455 -12.3292 -50.1135 -44.0219 ENERGY: 755850 2906.5215 12543.7535 6579.9447 255.0805 -120664.7450 1322.3349 0.0000 0.0000 31760.6098 -65296.5000 309.2801 -65074.1220 -65074.0836 311.0035 -174.6941 -164.5264 459792.4305 -50.7627 -50.5612 PRESSURE: 755900 39.5759 302.285 90.8032 302.285 53.4022 46.9239 90.8032 46.9239 20.65 GPRESSURE: 755900 161.72 157.708 -44.6062 286.8 -1.31631 205.943 54.8039 153.755 67.0388 PRESSAVG: 755900 151.273 112.971 -67.4257 112.971 -5.55699 29.3684 -67.4257 29.3684 33.3783 GPRESSAVG: 755900 145.198 116.278 -63.6551 111.392 -10.8843 23.419 -77.2907 29.9962 45.1188 ENERGY: 755900 2863.9530 12416.4417 6579.6248 268.0654 -120784.9590 1509.5434 0.0000 0.0000 31808.0765 -65339.2543 309.7423 -65117.7327 -65117.5687 309.9268 37.8760 75.8142 459783.7236 59.6980 59.8109 PRESSURE: 755950 51.5095 86.4011 247.363 86.4011 -93.9474 90.8318 247.363 90.8318 328.347 GPRESSURE: 755950 72.6003 -67.0072 308.413 67.1431 -16.749 38.8735 302.014 16.2254 313.703 PRESSAVG: 755950 236.388 87.6785 -16.3953 87.6785 -43.5473 -114.155 -16.3953 -114.155 79.5732 GPRESSAVG: 755950 255.078 87.5196 -18.0213 98.8528 -47.2001 -113.93 -7.8144 -108.477 68.9532 ENERGY: 755950 2849.3424 12524.4029 6506.7382 261.4532 -120825.6317 1471.5091 0.0000 0.0000 31916.5952 -65295.5907 310.7990 -65070.0568 -65087.9237 310.3365 95.3030 123.1846 459495.5040 90.8045 92.2769 WRITING COORDINATES TO DCD FILE AT STEP 756000 WRITING COORDINATES TO RESTART FILE AT STEP 756000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 756000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 756000 81.1276 -72.8353 24.5858 -72.8353 96.4776 -85.0782 24.5858 -85.0782 648.736 GPRESSURE: 756000 30.5192 43.5377 48.5393 -18.7125 147.312 -200.199 179.689 -114.419 700.33 PRESSAVG: 756000 71.1922 9.67625 -7.28595 9.67625 18.0902 131.884 -7.28595 131.884 -34.3601 GPRESSAVG: 756000 69.8138 10.348 -13.4761 -0.422621 19.1234 133.506 1.83897 126.258 -34.857 TIMING: 756000 CPU: 118.061, 0.0289586/step Wall: 118.061, 0.0289586/step, 1.97884 hours remaining, 81233 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 756000 2796.1431 12479.3571 6570.6903 250.1536 -120630.9379 1600.3926 0.0000 0.0000 31716.3552 -65217.8460 308.8491 -65000.7156 -64986.5663 309.5364 275.4471 292.7205 460097.0241 18.3075 18.0267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 756000 PRESSURE: 756050 -342.682 -188.474 52.3137 -188.474 297.892 -64.7868 52.3137 -64.7868 413.276 GPRESSURE: 756050 -143.706 -176.721 -42.7112 -125.373 267.344 -60.8013 -69.2644 59.1028 360.752 PRESSAVG: 756050 1.21715 10.1225 99.3841 10.1225 75.6291 -54.3251 99.3841 -54.3251 106.68 GPRESSAVG: 756050 -6.07411 4.51421 108.596 20.8132 75.2287 -48.783 85.8227 -53.4712 114.614 ENERGY: 756050 2803.6270 12396.7209 6523.2309 272.3324 -120779.8239 1515.0599 0.0000 0.0000 32116.5443 -65152.3084 312.7461 -64927.0577 -64940.2377 310.5350 122.8284 161.4632 460199.5588 61.1755 61.2561 PRESSURE: 756100 299.94 -164.139 -268.29 -164.139 -145.651 40.8111 -268.29 40.8111 290.382 GPRESSURE: 756100 298.142 -245.655 -406.238 -198.673 -51.4294 -2.33694 -83.3024 71.3596 304.61 PRESSAVG: 756100 46.1367 3.10042 -12.1822 3.10042 52.4716 -5.27076 -12.1822 -5.27076 -28.4682 GPRESSAVG: 756100 46.3189 -2.4113 -14.4991 6.78477 55.2731 -11.6415 -4.12959 -2.99603 -32.3038 ENERGY: 756100 2848.5002 12474.2783 6546.5011 273.5277 -120849.1301 1623.4399 0.0000 0.0000 31873.3450 -65209.5378 310.3779 -64982.4529 -65002.5831 310.8744 148.2241 183.7740 459778.6573 23.3800 23.0961 PRESSURE: 756150 -105.125 -170.346 -63.0342 -170.346 180.424 -92.3149 -63.0342 -92.3149 -180.271 GPRESSURE: 756150 -109.098 -216.108 -202.58 -222.676 278.863 -170.045 -176.152 -166.962 -233.466 PRESSAVG: 756150 -81.0922 13.5355 -59.6282 13.5355 1.2984 81.243 -59.6282 81.243 38.4664 GPRESSAVG: 756150 -88.1351 24.103 -56.7908 -1.0877 5.16354 92.8474 -56.0037 70.3077 45.2803 ENERGY: 756150 2780.7205 12570.3190 6569.7165 276.3089 -120576.8456 1206.9112 0.0000 0.0000 31979.8194 -65193.0502 311.4147 -64969.8391 -64975.6712 311.1233 -34.9906 -21.2336 459358.2834 -13.7758 -12.5638 PRESSURE: 756200 104.658 112.562 67.5905 112.562 -50.0279 -226.673 67.5905 -226.673 -335.833 GPRESSURE: 756200 225.319 89.4154 31.5344 38.0914 -137.097 -158.846 215.938 -176.109 -249.075 PRESSAVG: 756200 0.291718 -36.8071 17.4032 -36.8071 -45.9458 -62.5767 17.4032 -62.5767 29.1013 GPRESSAVG: 756200 6.86698 -35.3963 15.432 -29.2227 -53.4793 -74.6317 14.0639 -37.6148 34.0482 ENERGY: 756200 2938.2951 12383.6195 6546.8318 274.2791 -120716.1713 1244.3467 0.0000 0.0000 32111.6900 -65217.1092 312.6988 -64999.6746 -64981.8426 311.1995 -93.7342 -53.6177 459209.8895 -5.5176 -4.1881 PRESSURE: 756250 761.164 -126.781 -285.919 -126.781 -156.455 114.618 -285.919 114.618 295.087 GPRESSURE: 756250 713.345 -270.733 -325.757 -59.6718 -40.7661 221.958 -164.748 202.588 308.027 PRESSAVG: 756250 -131.021 133 -103.503 133 95.1027 42.0087 -103.503 42.0087 38.0957 GPRESSAVG: 756250 -134.581 121.913 -98.5717 135.389 104.88 41.7728 -99.2815 38.6803 28.7409 ENERGY: 756250 2939.0523 12546.2427 6597.6827 265.6411 -120826.1097 1556.7792 0.0000 0.0000 31864.4195 -65056.2924 310.2909 -64832.7331 -64839.5226 311.0356 299.9320 326.8686 459460.7102 0.7258 -0.3202 PRESSURE: 756300 -256.221 65.2432 48.8622 65.2432 172.929 249.586 48.8622 249.586 178.302 GPRESSURE: 756300 -111.807 4.86589 -30.8658 96.7274 129.946 210.455 79.1056 267.071 143.665 PRESSAVG: 756300 -82.1791 66.1052 -17.0471 66.1052 -123.46 31.1024 -17.0471 31.1024 -169.865 GPRESSAVG: 756300 -80.2723 66.7305 -24.3556 73.2718 -127.973 35.0735 -16.9988 26.1035 -171.138 ENERGY: 756300 2813.8047 12530.0963 6587.3789 271.2015 -120476.5621 1209.2491 0.0000 0.0000 31898.2459 -65166.5857 310.6203 -64944.0687 -64944.5820 310.1774 31.6702 53.9346 460667.4991 -125.1680 -126.4611 PRESSURE: 756350 -256.947 297.98 -187.835 297.98 56.9431 204.459 -187.835 204.459 -226.647 GPRESSURE: 756350 -238.458 378.289 -228.23 351.687 96.9917 238.623 -199.105 181.284 -141.382 PRESSAVG: 756350 -51.6732 -37.8919 91.2456 -37.8919 71.3163 77.5983 91.2456 77.5983 3.32557 GPRESSAVG: 756350 -52.0048 -23.0844 86.7517 -50.9048 72.7208 77.9739 76.4168 75.1216 2.85722 ENERGY: 756350 2900.3425 12573.0902 6563.0024 270.7548 -120755.8150 1529.6301 0.0000 0.0000 31752.5495 -65166.4455 309.2016 -64939.8180 -64958.1057 310.3655 -142.2168 -94.2829 461019.7414 7.6562 7.8577 LDB: TIME 136.372 LOAD: AVG 2.63847 MAX 2.7866 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.80077 LDB: TIME 136.374 LOAD: AVG 2.63847 MAX 2.68975 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.80077 PRESSURE: 756400 -256.2 -86.8173 -225.666 -86.8173 120.651 -89.0755 -225.666 -89.0755 281.268 GPRESSURE: 756400 -202.287 -58.6413 -186.442 -17.8309 146.433 82.017 8.90439 23.7865 300.832 PRESSAVG: 756400 -94.155 -13.3099 -98.6531 -13.3099 -68.4378 0.951471 -98.6531 0.951471 -77.9033 GPRESSAVG: 756400 -87.4592 -16.0332 -103.595 -7.54006 -64.0331 8.35852 -83.6871 13.2383 -77.6968 ENERGY: 756400 2837.3935 12529.4364 6588.9689 240.3577 -120711.3205 1538.7193 0.0000 0.0000 31865.1577 -65111.2870 310.2981 -64888.2328 -64893.5037 310.2535 48.5734 81.6591 461170.8569 -80.1654 -76.3963 PRESSURE: 756450 -131.765 56.7778 314.485 56.7778 -508.177 96.6473 314.485 96.6473 -68.3769 GPRESSURE: 756450 -253.441 152.654 359.915 131.132 -398.8 95.8594 376.914 154.927 -12.9841 PRESSAVG: 756450 -73.5573 72.5899 3.97378 72.5899 -63.4144 85.6525 3.97378 85.6525 -12.2787 GPRESSAVG: 756450 -79.5078 77.419 23.9807 76.5853 -55.5311 79.3788 4.96717 80.0836 -14.2388 ENERGY: 756450 2955.2076 12546.0677 6577.4859 264.0452 -120583.4492 1498.9054 0.0000 0.0000 31661.0019 -65080.7356 308.3101 -64856.1085 -64866.4692 310.5798 -236.1063 -221.7417 461039.5752 -49.7501 -49.7593 PRESSURE: 756500 55.4269 95.6284 43.4387 95.6284 -186.739 22.5862 43.4387 22.5862 -38.8688 GPRESSURE: 756500 86.1776 36.8558 138.496 -24.8649 -162.614 161.658 -47.5262 141.472 28.5453 PRESSAVG: 756500 1.67389 102.397 7.04541 102.397 -181.483 78.575 7.04541 78.575 -13.2164 GPRESSAVG: 756500 13.2228 96.5799 4.9662 111.073 -183.968 76.4575 -0.942847 83.5504 -16.6264 TIMING: 756500 CPU: 132.513, 0.0289041/step Wall: 132.513, 0.0289041/step, 1.9711 hours remaining, 81106 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 756500 2868.5279 12508.8470 6499.1415 264.2392 -120614.0246 1470.9801 0.0000 0.0000 31836.5798 -65165.7092 310.0198 -64943.6143 -64943.0126 311.0180 -56.7269 -15.9637 461081.2337 -64.3419 -62.4573 PRESSURE: 756550 -72.7906 141.249 -217.981 141.249 -213.135 -178.801 -217.981 -178.801 -499.009 GPRESSURE: 756550 -33.7084 220.056 -201.795 207.814 -233.121 12.9107 -299.491 -108.939 -456.022 PRESSAVG: 756550 27.2366 -13.5612 50.7411 -13.5612 -165.43 -38.0726 50.7411 -38.0726 -51.6357 GPRESSAVG: 756550 13.0293 -12.964 42.4607 -34.3098 -162.666 -34.0255 45.9963 -47.6967 -36.413 ENERGY: 756550 2845.2029 12585.9490 6581.8218 264.9428 -120644.6839 1271.7123 0.0000 0.0000 32001.7348 -65093.3202 311.6281 -64868.9049 -64876.0959 310.8478 -261.6447 -240.9505 460432.8143 -63.2762 -62.0166 PRESSURE: 756600 -200.025 187.253 -88.3036 187.253 413.932 134.327 -88.3036 134.327 174.6 GPRESSURE: 756600 -106.309 181.961 -83.0559 52.3075 382.536 -120.105 -90.3006 174.749 208.607 PRESSAVG: 756600 -227.711 -4.98522 6.91698 -4.98522 7.01333 101.818 6.91698 101.818 -3.15599 GPRESSAVG: 756600 -215.124 -0.100133 10.3345 -6.0619 6.7841 99.5767 20.6134 104.818 -6.41773 ENERGY: 756600 2866.1781 12550.2355 6622.0316 259.3914 -120955.3579 1481.2379 0.0000 0.0000 31987.2358 -65189.0476 311.4869 -64969.1808 -64959.6799 311.4552 129.5025 161.6112 459281.8194 -74.6178 -71.5859 PRESSURE: 756650 123.685 -264.752 -25.2862 -264.752 60.7533 -213.741 -25.2862 -213.741 207.037 GPRESSURE: 756650 206.89 -211.114 -137.415 -200.639 27.1733 -138.996 -130.552 -164.515 224.553 PRESSAVG: 756650 236.274 -17.9363 46.5379 -17.9363 225.074 -81.3144 46.5379 -81.3144 141.983 GPRESSAVG: 756650 237.352 -15.5746 36.6671 -7.90859 223.409 -82.2103 38.647 -84.3232 144.865 ENERGY: 756650 2820.1250 12470.5709 6591.8939 252.8813 -121119.2967 1741.2102 0.0000 0.0000 32101.2461 -65141.3691 312.5971 -64921.8719 -64911.6148 311.9942 130.4918 152.8722 459321.6643 201.1103 201.8754 PRESSURE: 756700 28.2689 100.445 95.2526 100.445 -72.4226 59.5121 95.2526 59.5121 325.906 GPRESSURE: 756700 50.7761 -6.92584 -9.91804 138.329 -29.7394 29.6823 13.615 73.33 309.797 PRESSAVG: 756700 -9.49472 39.0027 -69.1604 39.0027 10.2738 22.6008 -69.1604 22.6008 -35.895 GPRESSAVG: 756700 -9.53406 34.7174 -61.6916 36.13 7.04325 21.0032 -71.7015 31.0899 -34.481 ENERGY: 756700 2911.5632 12422.3057 6568.6853 263.5375 -120904.5204 1586.1452 0.0000 0.0000 31962.9637 -65189.3197 311.2506 -64968.4626 -64963.6812 311.5836 93.9173 110.2778 458679.7301 -11.7053 -12.3239 PRESSURE: 756750 269.488 22.6516 80.3138 22.6516 215.831 186.038 80.3138 186.038 -80.1162 GPRESSURE: 756750 335.316 -128.134 92.3515 -74.3682 232.411 131.144 35.2125 153.612 -12.8096 PRESSAVG: 756750 121.069 -35.888 146.256 -35.888 65.1338 40.4708 146.256 40.4708 46.0704 GPRESSAVG: 756750 115.053 -41.6652 141.635 -43.6047 75.9514 57.7784 146.513 21.0854 44.9889 ENERGY: 756750 2904.7446 12453.3668 6602.6956 264.2964 -120958.3347 1679.4258 0.0000 0.0000 31847.6224 -65206.1830 310.1274 -64981.0022 -64993.5534 311.2708 135.0675 184.9723 458750.4543 77.4245 78.6646 PRESSURE: 756800 300.812 232.955 47.8355 232.955 466.648 -289.899 47.8355 -289.899 351.843 GPRESSURE: 756800 357.923 87.5856 -29.4539 189.773 472.83 -393.544 90.6341 -261.324 359.503 PRESSAVG: 756800 193.06 88.2004 -62.492 88.2004 51.719 -180.244 -62.492 -180.244 43.7891 GPRESSAVG: 756800 199.13 94.5386 -68.6839 80.1536 43.8269 -181.641 -62.5988 -165.772 48.7357 ENERGY: 756800 2810.4384 12425.6845 6544.1615 288.8217 -120820.3135 1584.3707 0.0000 0.0000 31938.3274 -65228.5092 311.0107 -65006.9827 -65006.0674 311.3237 373.1011 396.7521 457819.2038 96.1893 97.2310 PRESSURE: 756850 -51.0152 -367.166 -113.357 -367.166 -255.922 -116.502 -113.357 -116.502 182.175 GPRESSURE: 756850 -46.3881 -158.113 -109.518 -438.965 -215.98 -131.098 0.530515 -26.5339 200.722 PRESSAVG: 756850 112.879 -61.8735 54.969 -61.8735 106.215 -18.91 54.969 -18.91 50.0737 GPRESSAVG: 756850 110.464 -59.1966 53.4388 -66.051 118.18 -13.2166 57.618 -22.4245 44.1355 ENERGY: 756850 2872.6676 12518.6833 6547.1045 274.4964 -120558.1871 1312.0496 0.0000 0.0000 31861.4434 -65171.7423 310.2620 -64952.6894 -64942.7725 311.0855 -41.5873 -20.5486 459404.7713 89.7227 90.9266 PRESSURE: 756900 -376.466 -62.2524 64.1618 -62.2524 -577.882 91.6346 64.1618 91.6346 257.449 GPRESSURE: 756900 -169.517 -87.1986 69.3951 -85.2879 -649.972 92.8519 43.4956 -9.0902 170.769 PRESSAVG: 756900 -244.439 -25.6735 -9.29746 -25.6735 -201.976 -103.701 -9.29746 -103.701 13.8752 GPRESSAVG: 756900 -238.352 -18.99 -6.13667 -23.0369 -215.788 -95.311 -10.4639 -106.415 25.198 ENERGY: 756900 2933.3465 12307.4931 6544.5264 255.6039 -120427.6324 1211.9668 0.0000 0.0000 32025.2742 -65149.4216 311.8573 -64931.1487 -64918.3834 310.7692 -232.2994 -216.2403 459972.1821 -144.1802 -142.9806 PRESSURE: 756950 147.404 -87.541 159.975 -87.541 -598.299 -81.1308 159.975 -81.1308 -204.114 GPRESSURE: 756950 152.43 71.4218 185.231 -132.617 -576.685 33.8478 27.3018 -228.217 -169.711 PRESSAVG: 756950 -16.9593 20.2912 -71.7866 20.2912 -144.516 -98.7562 -71.7866 -98.7562 75.7819 GPRESSAVG: 756950 -15.8418 8.6497 -57.4299 17.5334 -143.866 -104.63 -74.0782 -88.6014 74.221 ENERGY: 756950 2829.2106 12515.5212 6560.0263 260.1593 -120490.7701 1286.9605 0.0000 0.0000 31889.8884 -65149.0037 310.5390 -64928.0049 -64924.6099 310.8390 -218.3363 -197.9885 460388.0553 -28.5645 -28.4957 PRESSURE: 757000 -79.7926 76.9379 -137.1 76.9379 -80.8162 110.258 -137.1 110.258 -398.396 GPRESSURE: 757000 -108.976 -6.64936 -244.569 6.20002 -61.3357 20.4342 -93.3875 275.646 -308.306 PRESSAVG: 757000 -240.86 -6.03285 -79.084 -6.03285 -236.819 98.4615 -79.084 98.4615 -113.51 GPRESSAVG: 757000 -248.527 -6.36354 -88.7501 11.302 -239.84 98.7783 -73.6082 90.508 -110.693 TIMING: 757000 CPU: 146.762, 0.0284969/step Wall: 146.762, 0.0284969/step, 1.93937 hours remaining, 81254 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 757000 2868.2542 12387.6837 6509.1552 251.4203 -120423.4086 1253.5027 0.0000 0.0000 32002.7520 -65150.6404 311.6380 -64928.8560 -64929.1479 310.1589 -186.3351 -159.5392 461182.4362 -197.0627 -199.6866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 757000 WRITING COORDINATES TO DCD FILE AT STEP 757000 WRITING COORDINATES TO RESTART FILE AT STEP 757000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 757000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 757050 -720.817 128.036 350.185 128.036 27.1743 -76.0854 350.185 -76.0854 51.803 GPRESSURE: 757050 -615.246 307.346 440.279 79.0038 87.2844 -45.3205 167.446 10.797 -32.8129 PRESSAVG: 757050 -95.3592 53.8774 19.1293 53.8774 -185.389 95.9791 19.1293 95.9791 -82.1653 GPRESSAVG: 757050 -96.3197 50.1345 19.8065 54.2754 -182.958 94.1242 24.9826 100.997 -83.264 ENERGY: 757050 2917.2167 12451.6623 6588.5287 243.9194 -120669.4644 1395.1950 0.0000 0.0000 31828.3553 -65244.5871 309.9398 -65026.7333 -65008.8075 310.6827 -213.9464 -186.9247 460613.5977 -120.9711 -120.8472 PRESSURE: 757100 323.061 12.8613 -280.219 12.8613 851.088 -137.888 -280.219 -137.888 -117.514 GPRESSURE: 757100 478.916 -51.7588 -244.433 65.2853 752.857 -142.503 -246.676 15.6163 -129.672 PRESSAVG: 757100 -19.6195 99.2258 -57.0632 99.2258 -205.486 -82.2869 -57.0632 -82.2869 -75.8989 GPRESSAVG: 757100 -16.7336 102.615 -55.3881 94.5107 -220.303 -88.342 -54.4609 -77.3753 -68.5998 ENERGY: 757100 2816.9667 12533.4073 6523.0063 251.1700 -120829.6453 1459.1314 0.0000 0.0000 31996.2500 -65249.7137 311.5747 -65023.7939 -65037.3224 310.7334 352.2117 367.3670 461114.7945 -100.3348 -101.8788 PRESSURE: 757150 132.966 81.6516 -213.425 81.6516 -117.753 196.834 -213.425 196.834 428.474 GPRESSURE: 757150 217.673 134.836 -40.0057 1.22179 -66.8844 31.469 -144.91 276.057 350.407 PRESSAVG: 757150 -66.2059 42.1287 -78.6928 42.1287 85.8452 -43.7901 -78.6928 -43.7901 92.6461 GPRESSAVG: 757150 -73.6708 48.5327 -81.1633 33.3785 99.6471 -39.3252 -78.1325 -50.1722 79.1324 ENERGY: 757150 2898.1202 12636.2513 6544.4776 262.5852 -120901.3388 1532.8606 0.0000 0.0000 31668.8282 -65358.2157 308.3863 -65136.1994 -65132.4290 310.3831 147.8956 167.0651 460354.6086 37.4285 35.0363 PRESSURE: 757200 -1.16028 -233.511 -29.6841 -233.511 14.2334 148.174 -29.6841 148.174 -249.823 GPRESSURE: 757200 42.2081 -345.607 -192.937 -98.5195 -0.6092 73.905 -96.4164 254.338 -159.559 PRESSAVG: 757200 16.4463 32.6489 -1.49003 32.6489 38.7241 -52.1602 -1.49003 -52.1602 -39.2992 GPRESSAVG: 757200 19.1806 22.2911 9.137 37.8848 32.0165 -61.1709 -18.9534 -49.0268 -36.306 ENERGY: 757200 2924.5211 12509.6103 6539.6477 275.3237 -120696.8266 1489.4811 0.0000 0.0000 31595.1386 -65363.1041 307.6687 -65143.9287 -65130.1232 309.2884 -78.9167 -39.3200 460244.6818 5.2904 4.9637 PRESSURE: 757250 13.1837 40.6637 284.745 40.6637 179.243 123.743 284.745 123.743 308.075 GPRESSURE: 757250 45.4461 90.2303 285.239 135.737 217.918 233.697 329.184 86.8159 336.951 PRESSAVG: 757250 60.3507 59.7256 -7.12356 59.7256 -9.08178 -30.2622 -7.12356 -30.2622 -72.2787 GPRESSAVG: 757250 69.1745 69.2425 -14.8478 60.5316 -4.62136 -21.0241 -4.63797 -24.7052 -77.7051 ENERGY: 757250 2922.4545 12343.7232 6489.8741 248.6704 -120680.6204 1402.5485 0.0000 0.0000 31848.4360 -65424.9138 310.1353 -65204.2556 -65199.1675 309.1947 166.8337 200.1051 459993.1781 -7.0033 -4.3840 PRESSURE: 757300 -86.6784 44.9403 369.076 44.9403 -73.0901 -1.96815 369.076 -1.96815 -58.0499 GPRESSURE: 757300 94.3509 -74.5079 498.77 50.0972 -89.0387 -198.829 421.603 230.921 -150.625 PRESSAVG: 757300 74.1672 15.6889 106.539 15.6889 -154.644 -26.7306 106.539 -26.7306 81.6234 GPRESSAVG: 757300 78.372 9.67874 98.0864 26.8501 -157.405 -35.8137 108.906 -32.4042 87.1553 ENERGY: 757300 2900.1008 12458.9927 6522.6019 252.4498 -120735.1441 1524.4536 0.0000 0.0000 31650.7719 -65425.7734 308.2105 -65203.7868 -65206.9146 309.6810 -72.6061 -48.4375 460334.2571 0.3822 2.7076 PRESSURE: 757350 -181.097 -216.33 115.191 -216.33 -285.526 -20.4987 115.191 -20.4987 82.7071 GPRESSURE: 757350 -76.2373 -284.247 308.242 -215.722 -191.323 33.524 -152.954 65.6925 -22.4199 PRESSAVG: 757350 -122.053 -29.3012 -16.1543 -29.3012 -94.1567 4.83494 -16.1543 4.83494 -65.6371 GPRESSAVG: 757350 -120.863 -20.6078 -3.62853 -48.8324 -90.333 17.3189 -14.7253 9.18787 -67.8523 ENERGY: 757350 2797.5487 12518.5548 6531.1055 255.9195 -120626.3337 1424.4183 0.0000 0.0000 31537.6671 -65561.1198 307.1091 -65340.9364 -65337.0161 309.0645 -127.9719 -96.6600 460453.8777 -93.9490 -93.0159 PRESSURE: 757400 155.975 257.249 -350.114 257.249 6.35628 21.4098 -350.114 21.4098 217.096 GPRESSURE: 757400 221.949 113.843 -319.524 239.54 56.9189 52.3076 -238.345 -7.90524 158.059 PRESSAVG: 757400 33.845 13.0642 -42.6312 13.0642 -91.0876 29.1681 -42.6312 29.1681 5.1483 GPRESSAVG: 757400 37.6519 0.839193 -57.3335 27.5031 -86.1007 19.5584 -54.4661 32.259 4.63777 ENERGY: 757400 2828.8325 12495.3269 6510.5088 255.7755 -120804.7422 1468.5537 0.0000 0.0000 31625.0903 -65620.6547 307.9604 -65400.2804 -65400.1625 308.3151 126.4759 145.6422 459700.3599 -17.3648 -14.6037 PRESSURE: 757450 -219.809 176.172 -298.382 176.172 39.2025 83.4292 -298.382 83.4292 -510.137 GPRESSURE: 757450 -213.497 226.601 -261.311 91.9701 106.657 113.082 -193.724 -43.3639 -507.164 PRESSAVG: 757450 -46.1011 127.391 -146.173 127.391 84.3773 -8.3639 -146.173 -8.3639 -30.0154 GPRESSAVG: 757450 -54.2314 129.211 -136.43 122.803 87.1208 -3.88911 -132.246 -16.837 -26.9569 ENERGY: 757450 2938.6773 12496.7412 6502.0235 255.0969 -120794.2964 1328.3285 0.0000 0.0000 31608.6307 -65664.7983 307.8001 -65440.8924 -65451.3467 308.9487 -230.2480 -204.6682 459662.8529 2.7536 1.9775 PRESSURE: 757500 1.72064 183.798 -15.0877 183.798 -376.092 -27.0745 -15.0877 -27.0745 238.849 GPRESSURE: 757500 48.7019 192.227 30.6598 156.975 -319.289 28.5488 -37.8039 -93.3938 217.25 PRESSAVG: 757500 -75.0348 100.52 -87.9853 100.52 71.975 91.9454 -87.9853 91.9454 92.1362 GPRESSAVG: 757500 -71.7881 92.9848 -85.8773 96.5709 71.8598 81.2309 -95.4978 103.737 93.9986 TIMING: 757500 CPU: 161.123, 0.0287224/step Wall: 161.123, 0.0287224/step, 1.95073 hours remaining, 81123 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 757500 2903.8316 12419.0129 6477.7365 285.1720 -120929.7760 1466.2477 0.0000 0.0000 31818.0678 -65559.7076 309.8396 -65337.7092 -65341.8533 310.3717 -45.1742 -17.7792 459197.6256 29.6921 31.3567 PRESSURE: 757550 -191.626 61.887 -176.831 61.887 34.1028 223.478 -176.831 223.478 104.866 GPRESSURE: 757550 -75.7259 37.2503 -101.007 -36.1322 -19.633 209.01 -87.134 252.351 87.6748 PRESSAVG: 757550 -269.377 35.1071 -4.81817 35.1071 -133.257 1.59032 -4.81817 1.59032 -109.335 GPRESSAVG: 757550 -263.139 28.2543 -4.09364 35.7772 -128.272 0.103471 0.776844 -1.30141 -115.133 ENERGY: 757550 2824.9753 12516.6253 6501.5195 272.5985 -120795.9873 1268.2317 0.0000 0.0000 31845.3104 -65566.7266 310.1049 -65342.5135 -65352.4354 310.1413 -17.5522 -2.5614 459987.8929 -170.6561 -168.8477 PRESSURE: 757600 -484.605 133.161 329.984 133.161 -616.7 284.603 329.984 284.603 95.6412 GPRESSURE: 757600 -470.679 211.075 345.596 -44.3229 -619.264 93.2048 253.706 381.608 123.76 PRESSAVG: 757600 -52.1389 130.414 -18.7076 130.414 -116.521 -24.035 -18.7076 -24.035 46.3889 GPRESSAVG: 757600 -58.7604 141.307 -10.6573 119.227 -122.689 -17.2066 -25.8379 -29.6956 54.1323 ENERGY: 757600 2911.8512 12446.9529 6510.8380 249.9928 -120709.7530 1309.2689 0.0000 0.0000 31811.1543 -65469.6948 309.7723 -65246.8899 -65256.1290 309.2908 -335.2215 -322.0609 459691.2757 -40.7570 -42.4389 PRESSURE: 757650 174.551 29.7336 6.36252 29.7336 -180.917 -326.243 6.36252 -326.243 252.758 GPRESSURE: 757650 116.072 87.4136 -23.6336 -53.5977 -14.0377 -289.032 214.925 -440.451 217.329 PRESSAVG: 757650 118.238 -4.72943 59.4202 -4.72943 -269.622 -2.35293 59.4202 -2.35293 89.2994 GPRESSAVG: 757650 120.316 -9.33199 55.4562 5.37619 -268.928 1.2454 68.0264 3.16524 85.2916 ENERGY: 757650 2885.8274 12499.4044 6535.6457 270.9987 -120958.4491 1475.7595 0.0000 0.0000 31762.7910 -65528.0223 309.3013 -65305.8571 -65310.2677 309.6536 82.1307 106.4547 459971.5511 -20.6948 -21.1069 PRESSURE: 757700 -397.955 -28.9001 -13.586 -28.9001 -66.2184 214.072 -13.586 214.072 -51.5979 GPRESSURE: 757700 -397.587 -101.656 -113.523 -29.8113 38.8656 236.571 -14.0355 102.308 -74.5889 PRESSAVG: 757700 -82.9982 106.822 17.5607 106.822 144.235 87.6199 17.5607 87.6199 -9.76355 GPRESSAVG: 757700 -78.505 97.7944 11.1681 109.893 138.717 72.1321 30.4368 79.0487 -8.34795 ENERGY: 757700 2969.3698 12355.9029 6494.0479 267.0157 -120784.9159 1364.5234 0.0000 0.0000 31699.9586 -65634.0976 308.6895 -65413.9313 -65411.3186 309.0437 -171.9239 -144.4368 460222.4402 17.1579 17.2880 PRESSURE: 757750 68.724 144.869 -6.11247 144.869 -56.2736 -93.1734 -6.11247 -93.1734 -125.571 GPRESSURE: 757750 175.738 226.593 63.3188 120.268 -77.8646 85.687 -129.774 -125.799 -131.798 PRESSAVG: 757750 134.76 73.3141 126.496 73.3141 87.6171 -43.9909 126.496 -43.9909 -37.3934 GPRESSAVG: 757750 134.461 91.4491 130.807 74.8402 87.4669 -33.1586 113.509 -31.8935 -35.0681 ENERGY: 757750 2865.8779 12352.5995 6438.5977 279.1250 -121051.5685 1530.2275 0.0000 0.0000 31999.9446 -65585.1961 311.6107 -65365.0870 -65362.5110 309.5270 -37.7070 -11.3081 459407.4819 61.6611 62.2865 PRESSURE: 757800 238.025 317.003 167.109 317.003 151.38 14.457 167.109 14.457 186.582 GPRESSURE: 757800 262.786 307.881 124.622 337.927 286.647 -67.898 142.437 -9.55357 124.28 PRESSAVG: 757800 -52.8689 141.904 -17.2042 141.904 -74.9308 90.2626 -17.2042 90.2626 -50.8199 GPRESSAVG: 757800 -50.7678 136.97 -14.3356 140.316 -74.3158 91.1062 -22.2305 82.3187 -50.3452 ENERGY: 757800 2897.1348 12524.3342 6493.1383 267.9409 -120821.1886 1290.6535 0.0000 0.0000 31735.0388 -65612.9482 309.0311 -65389.0734 -65398.6966 310.0329 191.9954 224.5708 459180.1076 -59.5399 -58.4762 PRESSURE: 757850 -147.481 1.33135 346.913 1.33135 -403.882 213.48 346.913 213.48 -453.186 GPRESSURE: 757850 -86.0444 -39.5026 352.857 104.624 -248.854 162.79 268.331 67.7402 -557.3 PRESSAVG: 757850 -35.8284 -1.77135 105.212 -1.77135 -77.3695 67.2729 105.212 67.2729 -14.7961 GPRESSAVG: 757850 -49.6091 10.1166 98.7335 -16.6819 -65.4238 67.3351 106.386 72.0034 -10.915 ENERGY: 757850 2851.6943 12592.3415 6521.1663 268.4786 -120887.9747 1320.1380 0.0000 0.0000 31761.4351 -65572.7210 309.2881 -65355.9662 -65341.2375 308.7787 -334.8495 -297.3995 459282.0955 -42.6647 -41.9826 PRESSURE: 757900 -69.3329 6.77126 34.4859 6.77126 262.382 -2.35416 34.4859 -2.35416 -289.199 GPRESSURE: 757900 -5.65475 -46.9653 72.2201 163.039 149.559 59.6326 1.13795 31.9475 -204.095 PRESSAVG: 757900 174.226 -1.34614 4.35854 -1.34614 200.777 -13.5707 4.35854 -13.5707 79.3026 GPRESSAVG: 757900 177.918 7.40339 -0.371901 1.91538 189.159 -13.7783 19.1981 -13.9061 83.936 ENERGY: 757900 2856.9067 12464.4090 6469.0805 258.4299 -120808.9172 1366.2488 0.0000 0.0000 31843.7263 -65550.1160 310.0894 -65330.9247 -65323.8497 309.9451 -32.0499 -20.0637 460108.7139 151.4351 150.3379 PRESSURE: 757950 71.0558 80.6134 223.831 80.6134 -307.22 174.012 223.831 174.012 -620.499 GPRESSURE: 757950 78.2152 111.995 117.022 153.37 -209.284 112.918 304.68 251.691 -636.195 PRESSAVG: 757950 -57.2761 -96.4032 88.1663 -96.4032 37.5113 -75.1105 88.1663 -75.1105 -58.4775 GPRESSAVG: 757950 -58.8466 -101.166 86.8356 -90.8453 36.6463 -72.4331 81.623 -64.0284 -61.5089 ENERGY: 757950 2921.4735 12471.6155 6580.7401 247.9573 -120941.0110 1342.9730 0.0000 0.0000 31770.7642 -65605.4873 309.3789 -65385.0405 -65379.8159 310.0011 -285.5543 -255.7547 459741.0623 -26.0808 -27.9031 WRITING COORDINATES TO DCD FILE AT STEP 758000 WRITING COORDINATES TO RESTART FILE AT STEP 758000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 758000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 758000 -446.798 -100.733 123.065 -100.733 -56.3064 122.381 123.065 122.381 168.041 GPRESSURE: 758000 -467.594 -162.52 196.235 -131.135 -43.3386 150.448 159.461 226.602 241.078 PRESSAVG: 758000 -136.566 24.4088 63.4412 24.4088 -173.582 64.9409 63.4412 64.9409 27.8726 GPRESSAVG: 758000 -137.694 15.1097 75.0754 13.8592 -169.809 60.4398 59.0703 57.4101 29.1046 TIMING: 758000 CPU: 175.449, 0.0286515/step Wall: 175.449, 0.0286515/step, 1.94193 hours remaining, 81266 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 758000 2884.7694 12513.4679 6556.2854 259.5166 -120871.3902 1210.9686 0.0000 0.0000 31830.3636 -65616.0188 309.9593 -65393.8487 -65397.4935 309.4618 -111.6875 -89.9514 458925.8160 -94.0916 -92.7994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 758000 PRESSURE: 758050 -344.43 -224.265 226.924 -224.265 -22.0435 -200.117 226.924 -200.117 -100.667 GPRESSURE: 758050 -341.466 -48.4686 245.277 -154.614 -30.5203 -187.482 208.501 -199.446 -30.5676 PRESSAVG: 758050 8.03186 29.9544 82.6596 29.9544 -15.1232 -94.0863 82.6596 -94.0863 37.5206 GPRESSAVG: 758050 9.5184 33.4154 88.1226 28.8729 -13.3611 -91.83 70.4944 -92.5532 29.4729 ENERGY: 758050 2866.6790 12521.2661 6477.7759 260.3489 -121101.7060 1583.1794 0.0000 0.0000 31886.2587 -65506.1979 310.5036 -65285.0616 -65283.7415 309.8632 -155.7132 -134.1846 459435.3425 10.1431 8.5434 PRESSURE: 758100 -235.495 81.5722 -159.842 81.5722 -726.056 -1.17386 -159.842 -1.17386 59.6242 GPRESSURE: 758100 -261.694 10.5854 -141.585 -32.2145 -671.177 -12.3162 -51.1254 73.1567 166.114 PRESSAVG: 758100 -168.123 -35.4335 40.5595 -35.4335 -227.616 35.5703 40.5595 35.5703 -39.6 GPRESSAVG: 758100 -164.652 -18.6473 29.7079 -41.5943 -224.847 40.7273 52.9409 38.7582 -40.7894 ENERGY: 758100 2852.2549 12364.3307 6495.6296 262.9001 -120796.4064 1304.2485 0.0000 0.0000 31797.6750 -65719.3676 309.6410 -65497.4549 -65497.1932 309.1716 -300.6422 -255.5859 459722.8420 -145.1129 -143.4292 PRESSURE: 758150 -248.38 34.872 -137.793 34.872 -63.3679 -37.5961 -137.793 -37.5961 264.494 GPRESSURE: 758150 -139.359 -1.68035 -71.6209 -91.0803 -157.601 -114.717 -16.2125 75.2269 352.563 PRESSAVG: 758150 -71.1618 75.0295 43.2504 75.0295 -104.966 55.134 43.2504 55.134 19.5287 GPRESSAVG: 758150 -70.1082 58.0471 35.399 81.0843 -104.359 52.1516 57.8562 50.4306 24.4492 ENERGY: 758150 2910.6409 12597.1887 6539.2117 251.0305 -121157.5704 1480.4586 0.0000 0.0000 31694.6889 -65684.3512 308.6381 -65460.6250 -65469.8594 308.7020 -15.7512 18.5345 458236.6317 -52.1999 -50.0059 PRESSURE: 758200 202.617 109.717 281.563 109.717 -276.954 375.827 281.563 375.827 -169.074 GPRESSURE: 758200 246.013 232.446 223.491 30.9994 -324.845 274.981 339.648 261.445 -90.8442 PRESSAVG: 758200 119.49 82.6431 54.6254 82.6431 63.1773 71.5714 54.6254 71.5714 129.607 GPRESSAVG: 758200 127.015 80.6061 54.3753 82.1209 56.462 70.4563 37.0398 76.3314 122.391 ENERGY: 758200 2854.3178 12503.4690 6502.5423 252.8202 -121184.1740 1493.2738 0.0000 0.0000 31839.6201 -65738.1308 310.0495 -65515.5337 -65517.4059 310.1635 -81.1371 -56.5585 457908.7570 104.0915 101.9560 PRESSURE: 758250 435.645 251.473 128.699 251.473 707.898 -11.9775 128.699 -11.9775 277.907 GPRESSURE: 758250 528.8 197.56 236.178 173.989 693.019 103.263 27.1844 -87.0805 306.936 PRESSAVG: 758250 154.188 23.7971 173.411 23.7971 -123.774 6.40341 173.411 6.40341 -1.81024 GPRESSAVG: 758250 149.42 31.1864 189.401 26.4288 -111.647 12.0414 173.03 5.40415 2.34653 ENERGY: 758250 2857.3248 12544.8787 6546.8876 261.9203 -121160.2716 1708.9739 0.0000 0.0000 31531.4756 -65708.8107 307.0488 -65486.2762 -65491.5979 309.1685 473.8168 509.5852 457464.2581 9.5344 13.3731 PRESSURE: 758300 166.4 288.184 88.2217 288.184 -291.609 -341.697 88.2217 -341.697 33.433 GPRESSURE: 758300 358.697 367.278 17.8538 280.533 -314.563 -454.989 204.204 -363.252 -81.0118 PRESSAVG: 758300 119.618 -26.7377 69.3499 -26.7377 -35.1298 11.0615 69.3499 11.0615 19.8798 GPRESSAVG: 758300 121.715 -30.1158 60.1616 -44.3846 -36.8619 0.554482 71.3031 10.7876 15.0375 ENERGY: 758300 2843.3790 12424.7488 6530.5429 254.5316 -120848.8523 1301.6986 0.0000 0.0000 31908.5019 -65585.4495 310.7202 -65364.3905 -65364.6787 309.5620 -30.5918 -12.2926 457152.2253 34.7895 33.2969 PRESSURE: 758350 74.6975 -62.8119 61.7649 -62.8119 154.306 86.245 61.7649 86.245 43.2407 GPRESSURE: 758350 61.7507 -103.537 -39.9672 83.4885 139.591 36.8059 39.7351 189.637 108.081 PRESSAVG: 758350 216.884 61.9232 65.6794 61.9232 77.9273 -119.42 65.6794 -119.42 125.017 GPRESSAVG: 758350 215.625 60.0989 60.7663 71.7129 69.8435 -108.467 79.4011 -122.003 130.393 ENERGY: 758350 2884.9310 12440.6655 6471.6209 273.1569 -120844.9372 1406.0166 0.0000 0.0000 31686.4605 -65682.0858 308.5580 -65461.0744 -65457.3856 310.5542 90.7482 103.1407 457427.8335 139.9428 138.6207 PRESSURE: 758400 -114.705 138.82 114.672 138.82 -443.46 -0.655304 114.672 -0.655304 1.43496 GPRESSURE: 758400 -166.3 244.273 141.189 78.5332 -285.949 201.365 155.241 -43.4752 44.2788 PRESSAVG: 758400 112.948 -3.14177 104.477 -3.14177 37.6552 -151.385 104.477 -151.385 -28.8773 GPRESSAVG: 758400 107.106 4.99864 110.21 -4.64556 49.7541 -155.746 88.5428 -142.582 -30.4269 ENERGY: 758400 2964.0511 12425.9748 6541.6656 275.5242 -120976.6079 1316.2937 0.0000 0.0000 31946.9157 -65506.1828 311.0943 -65286.3773 -65281.5387 310.1992 -185.5767 -135.9901 458235.8742 40.5753 42.1444 PRESSURE: 758450 -197.448 -29.7435 204.985 -29.7435 -100.766 -207.084 204.985 -207.084 -611.21 GPRESSURE: 758450 -199.368 -28.7957 172.865 44.005 -39.5075 -159.545 202.505 -158.674 -574.597 PRESSAVG: 758450 -31.6384 12.7568 149.777 12.7568 -31.3629 -92.1756 149.777 -92.1756 -48.9563 GPRESSAVG: 758450 -30.7445 16.7393 149.907 14.503 -30.1448 -89.49 154.242 -92.616 -47.6649 ENERGY: 758450 2866.4559 12306.9170 6548.3082 241.1963 -120855.3889 1412.4905 0.0000 0.0000 31912.2357 -65567.7854 310.7566 -65347.2028 -65340.6283 309.5704 -303.1416 -271.1572 459084.9750 -37.3192 -36.1847 PRESSURE: 758500 43.3187 46.5157 -176.334 46.5157 170.366 4.70093 -176.334 4.70093 285.775 GPRESSURE: 758500 197.699 30.825 -235.343 92.9887 190.967 -71.5848 -205.745 47.3757 153.001 PRESSAVG: 758500 3.14823 -19.1709 -20.3783 -19.1709 -7.5968 -61.5464 -20.3783 -61.5464 -79.8829 GPRESSAVG: 758500 3.36363 -29.66 -16.7426 -22.3279 -6.40709 -63.0174 -24.2461 -62.373 -89.6374 TIMING: 758500 CPU: 189.869, 0.0288399/step Wall: 189.869, 0.0288399/step, 1.9507 hours remaining, 81122 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 758500 2817.6486 12355.7473 6484.7567 272.5702 -121025.7065 1432.6847 0.0000 0.0000 32045.8197 -65616.4792 312.0574 -65400.5551 -65379.0041 309.1951 166.4866 180.5557 458611.9601 -28.1105 -30.8936 PRESSURE: 758550 -234.53 154.743 274.976 154.743 256.845 3.52931 274.976 3.52931 257.215 GPRESSURE: 758550 -171.377 63.9051 228.216 204.477 313.364 -93.8763 247.322 -61.1797 200.469 PRESSAVG: 758550 55.2779 -2.30101 -56.1337 -2.30101 15.2332 -7.55794 -56.1337 -7.55794 54.9048 GPRESSAVG: 758550 49.399 7.02013 -49.8829 -1.36308 12.0451 1.28414 -58.754 -15.4833 64.7848 ENERGY: 758550 2891.0169 12384.8548 6519.8327 256.5124 -120827.4875 1341.8582 0.0000 0.0000 31864.9033 -65568.5092 310.2957 -65348.9854 -65345.1836 309.8280 93.1765 114.1518 458097.5217 41.8053 42.0763 PRESSURE: 758600 -307.951 -38.2226 75.4345 -38.2226 -161.784 -315.155 75.4345 -315.155 -335.234 GPRESSURE: 758600 -306.841 -0.25736 100.246 -53.2422 -173.131 -168.256 53.5418 -380.035 -241.424 PRESSAVG: 758600 -359.249 91.4542 61.3948 91.4542 -99.0191 10.1882 61.3948 10.1882 -16.1379 GPRESSAVG: 758600 -360.412 85.5739 59.8046 88.4838 -100.806 11.3153 55.2335 3.68058 -17.1359 ENERGY: 758600 2903.5350 12432.2265 6479.8104 256.9792 -120727.7413 1183.4484 0.0000 0.0000 31949.4156 -65522.3262 311.1186 -65305.4410 -65292.0867 310.0504 -268.3230 -240.4654 458099.9228 -158.1353 -159.4513 PRESSURE: 758650 44.9401 31.0531 -81.959 31.0531 -239.452 -311.237 -81.959 -311.237 67.9743 GPRESSURE: 758650 98.7389 78.3357 -60.6643 22.9357 -215.162 -460.567 -116.801 -328.099 4.49687 PRESSAVG: 758650 -233.314 -94.8869 -37.5695 -94.8869 21.2159 -199.556 -37.5695 -199.556 -19.5603 GPRESSAVG: 758650 -236.502 -94.7656 -42.7915 -99.4946 21.6487 -215.457 -27.9033 -196.03 -16.5044 ENERGY: 758650 2877.7055 12448.2799 6508.0080 261.5978 -120805.8224 1289.8207 0.0000 0.0000 31861.1155 -65559.2951 310.2588 -65338.7260 -65338.9977 309.6657 -42.1791 -37.3087 458953.1943 -77.2194 -77.1193 PRESSURE: 758700 69.1136 45.0284 262.216 45.0284 624.546 19.4088 262.216 19.4088 222.137 GPRESSURE: 758700 215.521 36.7626 354.481 13.5542 567.587 -8.10971 185.629 76.9484 225.895 PRESSAVG: 758700 -81.1124 90.5332 74.6635 90.5332 -98.4937 -115.922 74.6635 -115.922 -15.832 GPRESSAVG: 758700 -71.1703 92.8255 73.5767 90.0232 -98.6552 -108.989 58.4665 -107.63 -18.2472 ENERGY: 758700 2873.8858 12390.4648 6524.0000 260.5362 -120870.5965 1454.9052 0.0000 0.0000 31888.5290 -65478.2755 310.5257 -65254.7197 -65265.5565 310.1139 305.2656 336.3344 458449.2913 -65.1460 -62.6909 PRESSURE: 758750 5.33916 413.083 160.08 413.083 -22.2557 120.313 160.08 120.313 -270.271 GPRESSURE: 758750 26.6378 322.208 132.693 444.989 -12.3043 40.2127 345.083 -160.252 -244.759 PRESSAVG: 758750 70.4372 131.593 79.0776 131.593 29.3833 -116.825 79.0776 -116.825 -10.1465 GPRESSAVG: 758750 68.1268 123.315 78.8276 131.632 31.2108 -112.958 91.9198 -129.678 -9.78464 ENERGY: 758750 2857.5256 12425.8583 6534.0840 275.3864 -120788.3368 1398.0820 0.0000 0.0000 31842.8555 -65454.5450 310.0810 -65231.1098 -65240.2701 309.8455 -95.7291 -76.8084 458968.4561 29.8913 29.8510 PRESSURE: 758800 249.107 19.8393 -10.3849 19.8393 -111.648 233.715 -10.3849 233.715 -320.737 GPRESSURE: 758800 157.536 -78.1743 15.2997 99.708 -24.8663 73.5818 28.2073 132.734 -254.414 PRESSAVG: 758800 -22.929 112.542 75.8232 112.542 -115.391 -43.0747 75.8232 -43.0747 7.56662 GPRESSAVG: 758800 -27.724 130.859 81.3096 106.411 -104.549 -44.1732 69.6273 -50.1642 5.71721 ENERGY: 758800 2940.5934 12435.7134 6538.4213 258.7858 -120566.5020 1277.9463 0.0000 0.0000 31781.9128 -65333.1291 309.4875 -65114.2778 -65106.1570 310.6106 -61.0927 -40.5816 459540.0740 -43.5844 -42.1854 PRESSURE: 758850 -119.096 60.3709 -47.4032 60.3709 99.3182 -102.298 -47.4032 -102.298 162.25 GPRESSURE: 758850 -104.787 118.026 -19.5937 184.657 105.104 -192.844 -65.5752 -107.184 225.735 PRESSAVG: 758850 83.5223 2.35861 -59.5564 2.35861 118.485 -156.396 -59.5564 -156.396 24.0828 GPRESSAVG: 758850 85.0835 1.19434 -61.8571 2.43904 112.449 -169.511 -51.6925 -149.16 34.5136 ENERGY: 758850 2887.8234 12344.3111 6528.3785 271.4010 -120727.4773 1513.3156 0.0000 0.0000 31727.0641 -65455.1836 308.9534 -65232.1209 -65238.5929 310.4808 47.4908 75.3504 459210.7401 75.3634 77.3485 PRESSURE: 758900 -262.71 106.649 -206.367 106.649 -127.188 -66.8714 -206.367 -66.8714 -151.278 GPRESSURE: 758900 -248.38 16.2749 -326.682 221.23 -92.8982 -121.981 -123.02 -114.556 -164.925 PRESSAVG: 758900 -112.292 124.462 -24.0652 124.462 -96.423 -25.6955 -24.0652 -25.6955 -67.3133 GPRESSAVG: 758900 -106.163 115.11 -27.7189 128.977 -91.7575 -16.2346 -22.3144 -32.9786 -71.3667 ENERGY: 758900 2869.7053 12440.8120 6589.8635 289.7936 -120974.4939 1559.9834 0.0000 0.0000 31666.3506 -65557.9856 308.3622 -65335.2452 -65341.0967 309.2714 -180.3922 -168.7344 459800.0769 -92.0095 -89.7624 PRESSURE: 758950 627.42 47.3691 -84.6376 47.3691 2.69087 141.463 -84.6376 141.463 71.6095 GPRESSURE: 758950 506.694 -35.4369 -244.757 34.0912 123.89 174.161 -67.8002 198.88 102.054 PRESSAVG: 758950 -31.9249 -64.7638 -46.4697 -64.7638 -1.12456 -64.0072 -46.4697 -64.0072 10.7149 GPRESSAVG: 758950 -31.8191 -57.8177 -48.9036 -76.4743 2.00063 -61.5417 -42.8663 -63.1289 13.8232 ENERGY: 758950 2817.9907 12498.4075 6536.3778 272.1590 -120989.1555 1563.2286 0.0000 0.0000 31742.0988 -65558.8933 309.0998 -65337.2678 -65340.3751 309.3100 233.9068 244.2125 459460.4537 -7.4449 -5.3317 WRITING COORDINATES TO DCD FILE AT STEP 759000 WRITING COORDINATES TO RESTART FILE AT STEP 759000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 759000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 759000 -50.0304 -125.104 63.6736 -125.104 122.967 -138.555 63.6736 -138.555 189.404 GPRESSURE: 759000 22.9302 56.0597 44.1612 20.4556 153.511 -174.86 114.015 -221.733 182.499 PRESSAVG: 759000 72.8521 -32.8815 -25.8191 -32.8815 -3.80811 44.4025 -25.8191 44.4025 92.8169 GPRESSAVG: 759000 71.81 -33.5007 -25.0417 -16.9738 -5.10615 46.6276 -25.7343 43.653 89.0569 TIMING: 759000 CPU: 204.278, 0.0288183/step Wall: 204.278, 0.0288183/step, 1.94524 hours remaining, 81339 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 759000 2917.6879 12419.0802 6550.1868 259.3948 -120907.9964 1411.6409 0.0000 0.0000 32015.7026 -65334.3032 311.7641 -65115.7369 -65108.8414 310.5853 87.4468 119.6469 459107.2487 53.9536 51.9203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 759000 PRESSURE: 759050 304.858 229.162 64.9376 229.162 -130.147 95.9065 64.9376 95.9065 482.514 GPRESSURE: 759050 326.057 104.652 -42.1248 181.071 -154.61 149.965 238.316 48.7604 541.551 PRESSAVG: 759050 -35.0537 37.4224 -40.806 37.4224 -11.3672 97.5503 -40.806 97.5503 23.7878 GPRESSAVG: 759050 -35.5678 40.8893 -36.7266 28.8384 -13.1996 101.386 -46.5408 97.923 21.351 ENERGY: 759050 2845.9781 12480.4194 6513.1519 267.1772 -120628.1142 1364.5488 0.0000 0.0000 31889.7369 -65267.1019 310.5375 -65047.3118 -65041.0093 311.0241 219.0749 237.6661 459181.5705 -7.5443 -9.1388 PRESSURE: 759100 -223.179 146.372 -171.347 146.372 -86.7814 -162.072 -171.347 -162.072 -327.379 GPRESSURE: 759100 -149.447 -14.7588 -270.652 36.2712 -1.71191 -55.6832 -301.483 -177.172 -376.927 PRESSAVG: 759100 -97.0102 24.613 -91.2495 24.613 -296.468 11.6171 -91.2495 11.6171 -19.0644 GPRESSAVG: 759100 -92.5198 17.4367 -103.181 28.7814 -291.508 4.22031 -91.3823 16.1021 -25.3646 ENERGY: 759100 2927.1987 12531.9638 6506.5885 260.9885 -120463.9258 1086.2356 0.0000 0.0000 31869.5017 -65281.4490 310.3404 -65055.8761 -65071.9178 310.6309 -212.4466 -176.0287 458903.0132 -137.5141 -136.4641 PRESSURE: 759150 304.046 -164.087 -623.334 -164.087 -106.364 -180.246 -623.334 -180.246 171.004 GPRESSURE: 759150 308.36 -125.716 -485.089 -145.653 -52.0525 -172.073 -377.459 -122.298 174.279 PRESSAVG: 759150 -33.1086 40.2068 -116.146 40.2068 99.0494 -68.7381 -116.146 -68.7381 33.9025 GPRESSAVG: 759150 -34.7986 43.7441 -107.007 30.2069 89.1511 -63.2793 -109.916 -71.6963 37.1017 ENERGY: 759150 2857.0877 12461.9665 6435.7967 282.0198 -120822.7172 1564.0712 0.0000 0.0000 31890.1332 -65331.6422 310.5413 -65109.2128 -65110.2306 310.8388 122.8952 143.5288 459067.3942 33.2811 30.4847 PRESSURE: 759200 -100.929 234.14 11.7288 234.14 63.3784 55.9949 11.7288 55.9949 -52.9939 GPRESSURE: 759200 -77.7954 124.426 -3.44675 365.374 103.77 -21.9709 34.3222 146.95 -78.1952 PRESSAVG: 759200 -90.8817 -24.5708 -12.468 -24.5708 26.4747 35.1082 -12.468 35.1082 -23.4935 GPRESSAVG: 759200 -96.0241 -22.8975 -17.9233 -13.4565 30.2146 36.3331 -6.88167 41.4039 -28.7002 ENERGY: 759200 2865.5864 12530.6484 6528.2283 258.9287 -120686.0728 1320.5344 0.0000 0.0000 31695.2621 -65486.8844 308.6437 -65264.5973 -65265.3025 309.9893 -30.1815 -17.4069 459560.4049 -29.3002 -31.5032 PRESSURE: 759250 -139.441 207.57 83.2695 207.57 -28.401 -87.1704 83.2695 -87.1704 219.911 GPRESSURE: 759250 -30.2844 92.6545 119.536 291.496 -23.5511 77.9745 24.8124 -83.5676 167.705 PRESSAVG: 759250 -73.2818 14.097 -30.8442 14.097 -102.34 -76.4329 -30.8442 -76.4329 -47.4257 GPRESSAVG: 759250 -74.008 6.9729 -23.3029 21.8661 -99.1406 -73.1792 -35.6433 -88.2992 -47.8897 ENERGY: 759250 2887.4276 12365.4165 6510.7163 273.6582 -120966.3827 1573.4455 0.0000 0.0000 31746.2906 -65609.4280 309.1406 -65386.4113 -65391.3063 309.3419 17.3561 37.9566 459462.9724 -74.3491 -73.6794 PRESSURE: 759300 123.415 -48.9599 130.971 -48.9599 -307.83 -56.6989 130.971 -56.6989 92.0054 GPRESSURE: 759300 198.535 -66.6979 133.797 72.7593 -348.422 -4.68141 50.4819 2.34832 171.441 PRESSAVG: 759300 13.4042 -15.266 114.118 -15.266 -149.928 -137.084 114.118 -137.084 -14.6596 GPRESSAVG: 759300 13.449 -8.02385 124.54 -23.1252 -157.973 -149.139 111.762 -129.527 -8.07807 ENERGY: 759300 2819.0175 12421.4342 6514.5134 259.5896 -121000.5746 1514.7356 0.0000 0.0000 31799.7474 -65671.5368 309.6612 -65444.5450 -65464.9682 309.9108 -30.8033 7.1848 459271.1909 -50.3944 -50.8673 PRESSURE: 759350 -25.5097 280.928 172.385 280.928 35.125 -6.61318 172.385 -6.61318 642.208 GPRESSURE: 759350 69.6225 278.559 93.9305 177.049 89.0391 60.8906 255.643 -178.353 615.913 PRESSAVG: 759350 2.90643 70.4199 57.8331 70.4199 -237.019 1.86196 57.8331 1.86196 30.1513 GPRESSAVG: 759350 9.47891 67.8948 48.5145 75.0584 -240.969 -4.92565 59.5302 2.64829 27.9364 ENERGY: 759350 2875.9257 12409.0956 6542.3320 249.2157 -120871.4219 1332.6555 0.0000 0.0000 31871.5188 -65590.6786 310.3601 -65367.2606 -65373.6409 310.0797 217.2745 258.1915 459342.1390 -67.9870 -67.8513 PRESSURE: 759400 39.2252 203.963 -105.612 203.963 -68.415 145.837 -105.612 145.837 278.647 GPRESSURE: 759400 22.5018 97.0775 69.4605 181.5 -60.2719 125.328 -4.47716 146.306 338.739 PRESSAVG: 759400 -116.485 116.777 84.4656 116.777 -234.134 2.06994 84.4656 2.06994 81.5912 GPRESSAVG: 759400 -133.649 118.26 85.8131 108.825 -227.698 10.4801 99.3945 1.22453 91.6303 ENERGY: 759400 2888.0957 12466.9348 6502.2943 257.4912 -120733.3423 1344.6671 0.0000 0.0000 31850.0049 -65423.8544 310.1506 -65204.3076 -65191.9687 310.3671 83.1524 100.3231 459474.2717 -89.6759 -89.9056 PRESSURE: 759450 -387.032 391.032 -142.078 391.032 -126.795 103.631 -142.078 103.631 -206.806 GPRESSURE: 759450 -275.156 321.23 -197.881 191.76 -147.036 99.6442 -71.9727 147.788 -245.863 PRESSAVG: 759450 127.9 -30.4635 -71.1078 -30.4635 48.5986 12.0169 -71.1078 12.0169 -21.6662 GPRESSAVG: 759450 137.621 -27.9334 -71.918 -49.1347 41.7546 9.37176 -71.3791 19.0692 -26.1181 ENERGY: 759450 2885.4554 12493.9341 6551.5702 270.5614 -120785.4579 1222.3532 0.0000 0.0000 31900.1339 -65461.4498 310.6387 -65237.3352 -65239.2626 310.4481 -240.2108 -222.6848 459712.6657 51.6109 51.0859 PRESSURE: 759500 464.806 89.3389 200.897 89.3389 118.222 -77.7825 200.897 -77.7825 380.356 GPRESSURE: 759500 531.578 60.2722 136.653 152.299 108.659 -31.3521 260.18 -192.799 368.851 PRESSAVG: 759500 -3.85269 64.6144 -121.278 64.6144 -141.057 80.2689 -121.278 80.2689 -46.5163 GPRESSAVG: 759500 -2.11616 56.1707 -109.794 88.5109 -138.187 81.8567 -119.336 80.9801 -44.5343 TIMING: 759500 CPU: 218.746, 0.0289358/step Wall: 218.746, 0.0289358/step, 1.94915 hours remaining, 81173 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 759500 2902.2314 12543.3569 6513.1954 263.1954 -121225.9999 1597.7990 0.0000 0.0000 31952.3046 -65453.9173 311.1468 -65230.2197 -65230.3529 310.0549 321.1280 336.3629 459211.1425 -63.8086 -61.6126 PRESSURE: 759550 -102.528 60.8754 275.465 60.8754 -388.613 -215.195 275.465 -215.195 117.301 GPRESSURE: 759550 -58.4334 71.1017 196.597 -5.29233 -413.16 -156.504 240.031 -103.363 188.394 PRESSAVG: 759550 63.6063 -14.0113 133.438 -14.0113 -251.71 -7.57435 133.438 -7.57435 25.6448 GPRESSAVG: 759550 66.0113 -7.04607 117.482 -22.3986 -254.708 9.44886 126.172 -20.961 29.8377 ENERGY: 759550 2920.7185 12494.1631 6571.4831 253.2208 -120909.0040 1360.5484 0.0000 0.0000 31745.9502 -65562.9201 309.1373 -65338.3879 -65339.7920 309.5230 -124.6133 -94.3997 459222.6248 -54.1530 -52.9529 PRESSURE: 759600 -21.6381 123.003 123.148 123.003 74.3238 -133.505 123.148 -133.505 763.906 GPRESSURE: 759600 13.5892 126.371 52.3455 82.3605 17.6931 -83.6426 122.716 -201.608 841.787 PRESSAVG: 759600 123.739 -35.3557 -73.5141 -35.3557 71.5781 -42.8092 -73.5141 -42.8092 112.832 GPRESSAVG: 759600 119.19 -34.665 -70.4194 -31.4587 78.5548 -58.9871 -59.448 -32.8716 107.64 ENERGY: 759600 2917.6011 12511.9005 6560.3696 274.3616 -121341.0982 1713.7105 0.0000 0.0000 31819.1849 -65543.9699 309.8505 -65318.8504 -65327.4985 309.8389 272.1971 291.0229 458336.9582 102.7162 101.7951 PRESSURE: 759650 61.6241 500.807 216.92 500.807 -58.9265 -69.0542 216.92 -69.0542 68.4517 GPRESSURE: 759650 200.871 587.054 194.057 291.297 -114.513 5.29672 135.466 -61.5077 51.6784 PRESSAVG: 759650 73.3579 117.109 -11.6562 117.109 -68.7778 -15.6898 -11.6562 -15.6898 -20.1921 GPRESSAVG: 759650 70.7101 122.889 -14.1112 113.064 -68.2457 -17.1851 -23.6299 -23.4756 -23.9251 ENERGY: 759650 2915.5314 12510.7174 6543.1361 252.9353 -120929.7673 1369.4584 0.0000 0.0000 31811.0001 -65526.9885 309.7708 -65307.6691 -65294.2564 310.4396 23.7164 46.0123 458459.9538 -5.2040 -7.1536 PRESSURE: 759700 379.423 49.9777 -49.9226 49.9777 -165.81 106.923 -49.9226 106.923 255.09 GPRESSURE: 759700 374.216 122.609 -91.803 57.2931 -144.723 121.114 -55.8314 109.237 261.994 PRESSAVG: 759700 161.268 -9.03022 47.2517 -9.03022 -88.283 14.9637 47.2517 14.9637 74.1736 GPRESSAVG: 759700 163.914 -10.2127 35.7421 -18.9895 -91.3694 12.5111 52.7657 17.4561 69.6024 ENERGY: 759700 2870.4014 12488.9377 6470.6678 263.7809 -120992.7170 1486.0440 0.0000 0.0000 31932.6939 -65480.1913 310.9558 -65262.3807 -65243.6903 310.9903 156.2341 163.8291 458178.1282 49.0528 47.3823 PRESSURE: 759750 -214.136 -136.144 -77.8682 -136.144 201.941 26.4005 -77.8682 26.4005 -429.501 GPRESSURE: 759750 -270.714 -202.133 -49.4883 -68.354 284.296 -86.5176 -74.2944 -11.8184 -322.394 PRESSAVG: 759750 -100.645 -6.99609 -36.3463 -6.99609 13.3912 -102.462 -36.3463 -102.462 -58.3185 GPRESSAVG: 759750 -101.121 -4.30964 -25.579 7.42039 8.62341 -88.9026 -44.1977 -94.4948 -50.6068 ENERGY: 759750 2929.9621 12473.3044 6520.5878 279.2164 -120621.1442 1240.2018 0.0000 0.0000 31799.9836 -65377.8882 309.6635 -65152.0181 -65166.1809 309.7150 -147.2321 -102.9371 458604.1791 -48.5242 -47.7013 PRESSURE: 759800 -97.8178 -67.535 -167.826 -67.535 15.8949 -197.351 -167.826 -197.351 -49.8925 GPRESSURE: 759800 -48.4446 -58.9409 -139.748 -106.257 47.9692 -114.097 -229.819 -138.987 -79.5561 PRESSAVG: 759800 -114.41 -6.29631 -23.1725 -6.29631 -181.762 -68.0431 -23.1725 -68.0431 -24.2842 GPRESSAVG: 759800 -114.701 -7.84058 -28.5024 -22.9208 -173.481 -67.6009 -22.3043 -77.6756 -25.8761 ENERGY: 759800 2844.7161 12447.2581 6574.7868 263.0702 -120786.1789 1329.8744 0.0000 0.0000 31966.9162 -65359.5571 311.2890 -65137.5506 -65136.5080 311.0457 -43.9385 -26.6772 458745.8958 -106.8186 -104.6860 PRESSURE: 759850 -21.7673 -151.641 68.1902 -151.641 379.394 -137.436 68.1902 -137.436 283.108 GPRESSURE: 759850 59.5203 31.1946 107.181 -187.5 372.797 -148.103 61.8739 -102.349 256.423 PRESSAVG: 759850 67.8905 -1.94861 -97.7632 -1.94861 68.9089 -74.7702 -97.7632 -74.7702 13.3687 GPRESSAVG: 759850 64.9858 -10.2846 -98.0517 8.68649 62.1472 -82.823 -94.7568 -69.1395 17.1777 ENERGY: 759850 2882.6513 12552.8773 6546.9019 264.8252 -121267.0376 1584.0471 0.0000 0.0000 31992.2640 -65443.4707 311.5359 -65218.6730 -65224.8953 311.0923 213.5782 229.5800 456937.2672 50.0560 48.1036 PRESSURE: 759900 110.735 -71.5086 -169.519 -71.5086 -2.77243 -137.933 -169.519 -137.933 338.828 GPRESSURE: 759900 228.801 -90.4461 -108.01 -110.126 -15.0325 -299.916 -333.256 -53.2332 340.918 PRESSAVG: 759900 -55.52 -98.4778 -113.836 -98.4778 16.0384 83.8837 -113.836 83.8837 -1.16418 GPRESSAVG: 759900 -53.9803 -103.573 -109.632 -102.422 17.5004 68.9334 -121.542 80.9764 -3.60918 ENERGY: 759900 2919.1366 12559.3302 6592.4599 255.8320 -121287.2501 1543.8467 0.0000 0.0000 31929.5713 -65487.0733 310.9254 -65264.6529 -65261.6291 310.8807 148.9300 184.8953 456871.7407 -13.5486 -13.3630 PRESSURE: 759950 -369.325 90.8244 -2.32132 90.8244 82.6515 -92.0292 -2.32132 -92.0292 -426.259 GPRESSURE: 759950 -302.66 93.4098 37.7918 190.402 -40.3676 -105.319 -81.4718 -117.668 -287.306 PRESSAVG: 759950 -115.964 -79.5433 -0.304583 -79.5433 124.147 -71.5232 -0.304583 -71.5232 -55.6888 GPRESSAVG: 759950 -116.515 -67.4045 -8.71034 -79.6903 126.571 -61.647 7.81585 -69.034 -51.505 ENERGY: 759950 2920.0265 12491.5575 6617.7532 282.7671 -120985.7626 1344.1134 0.0000 0.0000 31918.3615 -65411.1834 310.8162 -65190.0872 -65183.1120 311.0456 -237.6440 -210.1109 457982.9807 -15.8355 -13.8164 WRITING COORDINATES TO DCD FILE AT STEP 760000 WRITING COORDINATES TO RESTART FILE AT STEP 760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 760000 65.9627 116.388 -320.977 116.388 173.824 -115.455 -320.977 -115.455 151.357 GPRESSURE: 760000 100.971 230.173 -319.076 101.77 117.831 -377.196 -214.916 57.9143 254.204 PRESSAVG: 760000 50.0798 -51.5813 -84.3673 -51.5813 -31.0498 -66.8748 -84.3673 -66.8748 124.135 GPRESSAVG: 760000 50.118 -59.9132 -73.4963 -55.8508 -33.1181 -69.9326 -78.606 -68.1104 127.009 TIMING: 760000 CPU: 233.198, 0.0289039/step Wall: 233.198, 0.0289039/step, 1.94298 hours remaining, 81360 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760000 2864.4672 12521.8990 6616.0231 281.5522 -121030.3471 1609.1414 0.0000 0.0000 31895.2745 -65241.9897 310.5914 -65017.0683 -65024.6380 311.6681 130.3811 157.6688 457488.1354 47.7216 48.0029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 760000 PRESSURE: 760050 93.132 -97.5345 -70.6469 -97.5345 -151.548 -424.348 -70.6469 -424.348 -174.694 GPRESSURE: 760050 141.611 -40.6064 -58.7465 -14.0308 -113.232 -514.954 -168.225 -294.565 -211.927 PRESSAVG: 760050 107.782 -70.821 -139.715 -70.821 157.292 -68.6604 -139.715 -68.6604 34.6779 GPRESSAVG: 760050 114.532 -65.9451 -150.87 -67.2562 162.462 -67.1695 -134.085 -60.0012 23.5266 ENERGY: 760050 2882.8543 12613.3308 6600.8219 257.3053 -121094.7843 1564.5909 0.0000 0.0000 32001.2080 -65174.6732 311.6230 -64947.9212 -64958.8879 312.0968 -77.7033 -61.1826 458497.0374 99.9174 100.1736 PRESSURE: 760100 307.758 22.2025 49.0784 22.2025 -186.562 -90.1215 49.0784 -90.1215 168.254 GPRESSURE: 760100 369 -15.3039 172.832 64.1486 -267.247 -77.8252 11.4417 -92.5742 289.448 PRESSAVG: 760100 282.148 -50.1901 41.6538 -50.1901 -46.4187 -108.833 41.6538 -108.833 38.2309 GPRESSAVG: 760100 279.636 -51.2526 45.5727 -54.1533 -55.3384 -108.235 30.5031 -119.707 47.8533 ENERGY: 760100 2949.4566 12559.9031 6567.8517 265.6649 -120850.4813 1375.0740 0.0000 0.0000 32058.7733 -65073.7576 312.1835 -64846.3235 -64859.2429 311.4863 96.4833 130.4002 458178.8805 91.3200 90.7171 PRESSURE: 760150 313.086 -66.1706 177.164 -66.1706 37.1041 93.2857 177.164 93.2857 -218.363 GPRESSURE: 760150 346.376 62.8899 147.829 36.3469 -49.3301 8.52589 102.454 199.621 -92.892 PRESSAVG: 760150 92.008 -65.4624 -47.443 -65.4624 -61.0553 -44.7827 -47.443 -44.7827 141.008 GPRESSAVG: 760150 84.0191 -67.0795 -58.6819 -61.4967 -57.2763 -46.9911 -46.0198 -32.6807 140.798 ENERGY: 760150 2897.4438 12538.1693 6549.2145 275.8870 -121063.4791 1506.1364 0.0000 0.0000 32105.1567 -65191.4714 312.6352 -64969.7763 -64958.8319 312.6286 43.9425 68.0512 458961.5262 57.3203 55.8469 PRESSURE: 760200 42.0459 -113.994 -152.501 -113.994 -253.922 -424.762 -152.501 -424.762 -549.498 GPRESSURE: 760200 -6.56202 -52.6825 -114.816 -210.031 -229.172 -275.099 -158.044 -389.69 -521.5 PRESSAVG: 760200 95.6121 -52.7624 -9.76252 -52.7624 -34.4173 -120.669 -9.76252 -120.669 -41.1399 GPRESSAVG: 760200 106.56 -56.5596 -4.3726 -40.2559 -36.0785 -120.048 -12.5706 -122.643 -50.2073 ENERGY: 760200 2900.8237 12475.5488 6534.5981 275.9135 -120829.6459 1367.2937 0.0000 0.0000 31988.7718 -65286.6962 311.5019 -65063.1539 -65062.8024 311.1355 -253.7913 -252.4112 459327.7806 6.6850 6.7581 PRESSURE: 760250 14.2722 -24.7429 337.03 -24.7429 295.571 18.1367 337.03 18.1367 -8.52921 GPRESSURE: 760250 -8.70361 111.917 115.645 3.74321 312.235 48.8137 344.426 -41.4997 78.6454 PRESSAVG: 760250 144.961 7.04204 -27.7827 7.04204 105.699 -71.5495 -27.7827 -71.5495 76.7627 GPRESSAVG: 760250 134.271 11.4056 -36.5061 -5.923 108.924 -70.9534 -29.1947 -70.8579 81.11 ENERGY: 760250 2855.4502 12449.8240 6547.9289 264.9115 -121076.0467 1595.8679 0.0000 0.0000 32045.2744 -65316.7897 312.0521 -65095.5860 -65089.6772 311.0248 100.4379 127.3922 458985.9519 109.1408 108.1019 PRESSURE: 760300 -318.445 323.814 32.1501 323.814 417.312 -68.2448 32.1501 -68.2448 536.228 GPRESSURE: 760300 -219.664 269.994 51.4711 324.577 415.092 -140.484 6.96616 -121.866 538.496 PRESSAVG: 760300 -85.3162 8.84684 -247.852 8.84684 71.3293 -23.7589 -247.852 -23.7589 22.1876 GPRESSAVG: 760300 -81.9755 1.90556 -237.152 9.40766 69.4704 -32.0111 -242.675 -27.4617 19.1772 ENERGY: 760300 2828.1178 12289.8102 6568.8991 255.8727 -120588.8902 1276.1434 0.0000 0.0000 32001.4031 -65368.6438 311.6249 -65150.8573 -65133.8779 310.9877 211.6985 244.6416 459435.5115 2.7336 2.2240 PRESSURE: 760350 -147.878 -84.6319 87.9868 -84.6319 255.92 -82.0343 87.9868 -82.0343 160.295 GPRESSURE: 760350 -22.131 -82.1853 15.1339 -47.4863 222.192 -142.55 -65.0033 -167.774 168.066 PRESSAVG: 760350 48.8912 -123.862 31.6504 -123.862 -19.4635 -3.39778 31.6504 -3.39778 -34.3762 GPRESSAVG: 760350 56.8247 -118.025 35.4251 -122.539 -22.5442 4.09408 20.0186 -5.75242 -35.8332 ENERGY: 760350 2895.4492 12550.0384 6582.2912 253.0697 -120656.6905 1143.2699 0.0000 0.0000 31909.8984 -65322.6739 310.7338 -65104.7071 -65091.6756 310.0620 89.4455 122.7089 459529.0416 -1.6495 -0.5176 LDB: TIME 251.468 LOAD: AVG 2.64649 MAX 2.78105 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.804482 LDB: TIME 251.469 LOAD: AVG 2.64649 MAX 2.69727 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.804482 PRESSURE: 760400 230.746 244.527 -371.999 244.527 -2.48801 -112.031 -371.999 -112.031 94.3323 GPRESSURE: 760400 203.136 383.934 -206.106 247.446 163.292 -151.844 -333.597 -203.666 83.2654 PRESSAVG: 760400 76.5094 58.8293 -106.498 58.8293 -70.4599 -41.0787 -106.498 -41.0787 97.3354 GPRESSAVG: 760400 73.8995 69.3141 -110.324 54.5371 -72.8632 -41.5305 -94.0239 -40.6905 97.1969 ENERGY: 760400 2867.1825 12409.8360 6503.8227 262.3774 -120923.4825 1626.6032 0.0000 0.0000 31864.2793 -65389.3815 310.2896 -65168.3867 -65165.2133 310.5436 107.5303 149.8977 458821.1747 34.4617 32.7444 PRESSURE: 760450 176.003 -205.59 367.462 -205.59 313.017 -194.961 367.462 -194.961 -204.407 GPRESSURE: 760450 294.018 -213.488 385.991 -321.244 286.733 -114.116 211.502 -152.748 -208.291 PRESSAVG: 760450 -18.4784 -131.487 -75.2841 -131.487 80.6544 -50.5378 -75.2841 -50.5378 6.10054 GPRESSAVG: 760450 -24.133 -150.682 -78.726 -125.232 73.9727 -42.514 -78.7998 -51.965 12.2732 ENERGY: 760450 2832.3968 12325.3888 6506.4305 252.5368 -120724.6783 1442.2618 0.0000 0.0000 31844.9978 -65520.6657 310.1018 -65302.3856 -65287.7822 309.8891 94.8709 124.1533 459101.4875 22.7589 20.7043 PRESSURE: 760500 -445.826 250.316 -98.5591 250.316 -389.698 -65.0492 -98.5591 -65.0492 -194.517 GPRESSURE: 760500 -448.241 192.954 -38.9576 256.754 -390.629 1.52792 -85.4473 -128.076 -92.1843 PRESSAVG: 760500 -140.544 8.4519 106.772 8.4519 -59.4645 46.9583 106.772 46.9583 -28.6295 GPRESSAVG: 760500 -147.177 12.4845 114.198 9.504 -54.1027 38.6327 98.6821 42.3882 -32.4612 TIMING: 760500 CPU: 247.622, 0.0288496/step Wall: 247.622, 0.0288496/step, 1.93533 hours remaining, 81214 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760500 2881.1150 12430.1324 6570.4995 256.1542 -120465.3087 1251.6037 0.0000 0.0000 31584.5973 -65491.2064 307.5661 -65270.6688 -65268.7411 309.4230 -343.3471 -310.3514 460262.0860 -76.2128 -77.9135 PRESSURE: 760550 -381.539 66.3798 193.156 66.3798 367.503 221.275 193.156 221.275 451.961 GPRESSURE: 760550 -343.853 197.448 23.7538 33.8661 312.187 155.88 172.027 323.593 545.944 PRESSAVG: 760550 -293.206 79.5553 -115.99 79.5553 -134.06 39.723 -115.99 39.723 1.62424 GPRESSAVG: 760550 -283.88 76.1888 -127.946 79.3111 -144.922 35.537 -93.5039 45.5178 6.15989 ENERGY: 760550 2819.7739 12371.2164 6469.3819 260.9724 -120539.1485 1328.2325 0.0000 0.0000 31686.7840 -65602.7875 308.5612 -65380.2462 -65383.9965 308.7868 145.9750 171.4260 459304.3123 -141.8805 -140.8808 PRESSURE: 760600 337.922 71.5899 89.6844 71.5899 -190.854 258.98 89.6844 258.98 1.65519 GPRESSURE: 760600 251.893 175.841 98.7202 164.462 -27.8601 194.796 112.554 217.533 -7.94599 PRESSAVG: 760600 37.0079 62.0481 158.069 62.0481 -68.9418 25.1145 158.069 25.1145 58.6165 GPRESSAVG: 760600 34.6481 66.6595 160.629 59.5356 -56.3869 29.4472 155.069 15.2001 57.7035 ENERGY: 760600 2890.0039 12379.0013 6561.2476 261.9779 -120843.3830 1331.6951 0.0000 0.0000 31767.7336 -65651.7237 309.3494 -65430.0201 -65433.3282 308.0006 49.5745 72.0290 458565.7205 8.8942 11.9882 PRESSURE: 760650 -164.732 212.01 -155.238 212.01 -77.1679 -175.781 -155.238 -175.781 -562.135 GPRESSURE: 760650 11.263 -80.6216 -83.8018 136.85 -151.375 -221.131 -136.337 -202.762 -577.056 PRESSAVG: 760650 94.7536 3.91612 -2.5229 3.91612 136.271 53.0503 -2.5229 53.0503 -0.398448 GPRESSAVG: 760650 95.1415 -8.20652 2.79422 6.12477 139.049 50.3724 -8.48214 48.1063 0.287242 ENERGY: 760650 2885.2213 12383.6354 6514.8283 261.5238 -120823.3889 1274.5313 0.0000 0.0000 31667.6572 -65835.9916 308.3749 -65618.6910 -65605.1010 308.6855 -268.0116 -239.0561 459500.9300 76.8753 78.1591 PRESSURE: 760700 47.704 56.6291 -116.924 56.6291 127.582 176.774 -116.924 176.774 123.934 GPRESSURE: 760700 74.5092 243.572 -154.667 152.129 83.5409 172.572 -192.561 172.859 243.455 PRESSAVG: 760700 2.49223 90.664 -61.7438 90.664 153.079 54.0929 -61.7438 54.0929 77.7885 GPRESSAVG: 760700 6.13973 90.6193 -71.4532 78.2274 145.951 49.9958 -59.5886 58.5819 78.0244 ENERGY: 760700 2825.1441 12344.4651 6485.9672 259.1227 -120984.9762 1417.5736 0.0000 0.0000 31681.0356 -65971.6679 308.5052 -65750.2895 -65754.0406 307.4845 99.7401 133.8352 459382.2619 77.7865 76.7050 PRESSURE: 760750 -740.148 -81.4941 -335.397 -81.4941 -531.8 -352.768 -335.397 -352.768 -569.807 GPRESSURE: 760750 -793.562 -60.0182 -394.64 -149.522 -416.447 -330.683 -238.154 -200.077 -489.672 PRESSAVG: 760750 43.9884 77.4914 -17.4598 77.4914 26.5649 -5.90653 -17.4598 -5.90653 -68.6157 GPRESSAVG: 760750 42.2256 79.9284 -21.862 88.6611 29.9132 -6.43728 -15.473 -2.28757 -67.1455 ENERGY: 760750 2855.5160 12295.2884 6527.1047 268.8764 -120815.9730 1260.4329 0.0000 0.0000 31795.5064 -65813.2481 309.6199 -65590.5017 -65598.8738 308.2524 -613.9184 -566.5603 459476.7732 0.6459 1.6644 PRESSURE: 760800 -19.0419 -124.405 -79.6674 -124.405 382.267 109.665 -79.6674 109.665 305.902 GPRESSURE: 760800 40.7337 5.62718 -105.489 -215.212 425.738 99.2006 -54.2002 -81.2763 307.082 PRESSAVG: 760800 -148.849 61.6736 -29.7184 61.6736 -162.076 41.9867 -29.7184 41.9867 -41.0294 GPRESSAVG: 760800 -150.611 62.6437 -20.2181 50.475 -158.234 34.4716 -30.5689 46.4679 -41.0608 ENERGY: 760800 2830.0970 12283.3230 6509.7635 252.4847 -120667.8039 1228.0410 0.0000 0.0000 31753.9501 -65810.1445 309.2152 -65594.7792 -65575.6646 308.1320 223.0422 257.8512 459370.3108 -117.3180 -116.6352 PRESSURE: 760850 -288.31 -29.5055 -84.7114 -29.5055 -255.984 -81.8881 -84.7114 -81.8881 -350.796 GPRESSURE: 760850 -328.502 -19.7195 -115.066 -185.226 -121.243 -106.367 -120.837 -162.519 -339.25 PRESSAVG: 760850 -121.997 72.7676 -58.0606 72.7676 -18.3633 -94.0176 -58.0606 -94.0176 -39.9977 GPRESSAVG: 760850 -117.172 71.6522 -53.0568 82.3508 -18.6683 -99.5253 -57.1985 -92.1406 -46.1492 ENERGY: 760850 2890.9205 12493.1272 6525.4185 288.4719 -120675.5018 1167.3455 0.0000 0.0000 31633.0067 -65677.2115 308.0375 -65457.1133 -65457.4532 309.2320 -298.3633 -262.9984 458325.4102 -60.1194 -60.6633 PRESSURE: 760900 516.897 -78.2068 8.25443 -78.2068 -126.612 -94.586 8.25443 -94.586 -522.423 GPRESSURE: 760900 505.238 -56.3268 130.685 20.6132 -108.35 -35.5654 13.7932 -117.355 -401.797 PRESSAVG: 760900 105.555 -22.8359 87.2563 -22.8359 3.49977 -12.0923 87.2563 -12.0923 29.2153 GPRESSAVG: 760900 99.7871 -13.254 91.6132 -25.8025 1.07697 -17.7522 79.2321 -3.39552 35.3694 ENERGY: 760900 2860.1820 12371.7387 6535.2438 261.1027 -120915.9514 1334.1558 0.0000 0.0000 31869.4298 -65684.0985 310.3397 -65465.0175 -65461.4775 309.3271 -44.0461 -1.6367 458543.7870 46.0902 45.4112 PRESSURE: 760950 176.013 -101.513 41.8609 -101.513 225.838 -43.7162 41.8609 -43.7162 269.118 GPRESSURE: 760950 327.451 -84.7637 99.6899 -239.559 220.658 35.7714 103.447 -89.5621 267.697 PRESSAVG: 760950 110.624 -52.8464 104.962 -52.8464 112.416 61.5183 104.962 61.5183 -10.6137 GPRESSAVG: 760950 116.008 -73.9899 93.4328 -54.8387 108.909 74.9779 114.17 45.9455 -5.07184 ENERGY: 760950 2756.9223 12457.7250 6518.8395 267.6741 -121011.3225 1534.4772 0.0000 0.0000 31812.2675 -65663.4168 309.7831 -65440.0470 -65452.1715 309.7866 223.6561 271.9353 458808.0417 70.8085 73.2814 WRITING COORDINATES TO DCD FILE AT STEP 761000 WRITING COORDINATES TO RESTART FILE AT STEP 761000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 761000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 761000 195.832 -331.363 -188.733 -331.363 -87.6377 164.352 -188.733 164.352 17.8209 GPRESSURE: 761000 82.5012 -204.069 -296.138 -198.216 -88.2359 172.577 97.5132 126.589 146.345 PRESSAVG: 761000 26.2794 -49.4223 -66.107 -49.4223 130.801 80.1644 -66.107 80.1644 17.9663 GPRESSAVG: 761000 22.9354 -31.7403 -59.563 -47.0519 137.136 70.1078 -66.8847 86.0382 15.9924 TIMING: 761000 CPU: 262.002, 0.0287592/step Wall: 262.002, 0.0287591/step, 1.92527 hours remaining, 81366 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 761000 2905.9538 12354.3530 6524.0440 271.3203 -120844.9800 1387.5067 0.0000 0.0000 31746.2017 -65655.6006 309.1398 -65435.6057 -65433.5535 309.5290 42.0052 46.8701 457933.1941 58.3490 58.6878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 761000 PRESSURE: 761050 -156.016 477.309 -144.787 477.309 377.558 -77.5876 -144.787 -77.5876 -239.505 GPRESSURE: 761050 -141.726 408.54 -87.3768 342.708 342.797 24.1083 -118.925 -119.823 -136.748 PRESSAVG: 761050 -157.766 76.275 -45.3773 76.275 28.1187 9.07895 -45.3773 9.07895 17.1016 GPRESSAVG: 761050 -159.684 67.9026 -45.7607 75.5744 24.5605 13.1882 -44.1648 13.2713 20.464 ENERGY: 761050 2889.8901 12290.0351 6587.7134 259.6113 -120829.3129 1207.2875 0.0000 0.0000 31954.0663 -65640.7092 311.1639 -65420.1347 -65418.4031 309.4223 -5.9878 21.4408 458784.1209 -37.5153 -38.2198 PRESSURE: 761100 -219.206 211.662 207.463 211.662 211.447 73.8221 207.463 73.8221 72.7852 GPRESSURE: 761100 -137.334 243.857 249.741 177.721 267.567 -70.3274 166.964 111.815 3.30236 PRESSAVG: 761100 1.09543 -29.013 99.7484 -29.013 150.666 -175.121 99.7484 -175.121 -51.099 GPRESSAVG: 761100 1.0601 -30.3827 99.7325 -28.2817 152.925 -183.608 91.0667 -175.265 -53.523 ENERGY: 761100 2803.3776 12431.0950 6506.5026 258.5783 -120839.1656 1493.5791 0.0000 0.0000 31809.0891 -65536.9438 309.7521 -65316.9164 -65314.6043 310.0906 21.6757 44.5115 458691.8065 33.5542 33.4875 PRESSURE: 761150 -121.432 38.2756 94.8801 38.2756 56.5951 -7.8689 94.8801 -7.8689 -351.181 GPRESSURE: 761150 -143.497 -11.5817 24.8307 -33.2201 74.5186 224.302 221.412 -80.4266 -250.628 PRESSAVG: 761150 92.0343 14.0242 66.0443 14.0242 39.6464 -15.1061 66.0443 -15.1061 -82.5744 GPRESSAVG: 761150 91.1475 19.6949 59.044 15.7299 46.2034 -0.672571 68.8751 -23.1769 -86.6892 ENERGY: 761150 2808.0185 12356.7261 6535.4184 261.2564 -121010.5286 1601.3556 0.0000 0.0000 31953.9293 -65493.8243 311.1626 -65272.5051 -65274.1061 310.4370 -138.6724 -106.5352 458906.7269 16.3688 16.8872 PRESSURE: 761200 67.3555 -280.505 -139.299 -280.505 480.015 52.0581 -139.299 52.0581 -65.1723 GPRESSURE: 761200 155.981 -199.261 -270.519 -235.238 360.218 88.0224 -43.25 -61.1304 24.2114 PRESSAVG: 761200 163.653 -77.6837 -32.3834 -77.6837 165.741 -55.9583 -32.3834 -55.9583 13.9207 GPRESSAVG: 761200 169.554 -84.0366 -28.642 -75.3952 163.839 -51.1417 -27.709 -56.4723 16.8193 ENERGY: 761200 2818.0283 12536.0184 6510.4645 243.2271 -120641.6035 1443.2019 0.0000 0.0000 31532.1708 -65558.4926 307.0556 -65336.3122 -65341.5277 309.9129 160.7329 180.1367 459014.3458 114.4382 116.7374 PRESSURE: 761250 125.1 -149.096 471.206 -149.096 167.879 275.227 471.206 275.227 58.31 GPRESSURE: 761250 232.632 -224.369 495.297 -80.097 226.557 245.245 538.515 156.306 -7.88507 PRESSAVG: 761250 56.2332 73.7697 -69.2322 73.7697 161.309 39.2538 -69.2322 39.2538 -5.88574 GPRESSAVG: 761250 55.3852 79.9139 -70.4646 76.7524 163.224 39.4824 -75.1698 34.1706 -7.78531 ENERGY: 761250 2833.1155 12443.1520 6519.2365 264.3753 -120835.1998 1388.8222 0.0000 0.0000 31766.2671 -65620.2311 309.3352 -65401.2479 -65397.1611 309.4652 117.0962 150.4344 458546.7506 70.5522 70.2746 PRESSURE: 761300 -10.5965 219.88 -70.6867 219.88 -51.4425 120.869 -70.6867 120.869 192.726 GPRESSURE: 761300 16.4447 291.884 -133.128 127.385 82.5276 128.33 -76.6605 41.2473 141.535 PRESSAVG: 761300 3.36302 142.684 -5.55235 142.684 198.718 32.3281 -5.55235 32.3281 19.2102 GPRESSAVG: 761300 0.279003 149.07 -0.874681 125.107 203.99 27.2123 -2.49156 36.5014 18.4144 ENERGY: 761300 2856.9588 12491.7780 6510.3247 260.3579 -120834.4012 1262.3739 0.0000 0.0000 31857.5346 -65595.0732 310.2239 -65371.9499 -65384.3198 310.5343 43.5623 80.1689 458432.4000 73.7637 74.2279 PRESSURE: 761350 -580.786 46.0762 216.567 46.0762 -32.9094 159.071 216.567 159.071 -300.652 GPRESSURE: 761350 -518.138 50.6475 126.27 64.8047 -60.0065 240.454 185.77 -1.53309 -255.011 PRESSAVG: 761350 79.1597 103.155 -45.5202 103.155 81.3605 23.1657 -45.5202 23.1657 31.7671 GPRESSAVG: 761350 77.7479 99.9205 -39.8226 113.216 73.6107 19.2319 -43.8983 15.7585 33.6334 ENERGY: 761350 2864.8492 12392.9433 6515.3084 265.1552 -120595.0592 1211.2460 0.0000 0.0000 31757.1910 -65588.3661 309.2468 -65365.2190 -65378.7873 310.1146 -304.7826 -277.7185 459056.3858 64.0958 61.6640 PRESSURE: 761400 -296.997 196.043 -346.001 196.043 425.178 -342.914 -346.001 -342.914 286.018 GPRESSURE: 761400 -337.914 307.887 -257.764 153.613 480.967 -323.93 -319.659 -215.63 255.748 PRESSAVG: 761400 78.1447 -30.4834 -81.6362 -30.4834 18.7326 -90.9767 -81.6362 -90.9767 -16.1376 GPRESSAVG: 761400 71.7219 -16.0544 -86.0248 -43.8881 26.7495 -83.3434 -85.4856 -88.6871 -11.7643 ENERGY: 761400 2815.3437 12357.8172 6526.8079 267.9007 -120967.6983 1540.7189 0.0000 0.0000 31897.9598 -65561.1501 310.6176 -65338.0584 -65351.1456 310.0612 138.0667 132.9337 458472.8704 26.9132 28.9024 PRESSURE: 761450 172.913 147.651 139 147.651 433.586 -66.8762 139 -66.8762 -30.082 GPRESSURE: 761450 215.52 21.4347 -25.4346 310.874 391.18 -163.062 140.044 -14.7362 72.2759 PRESSAVG: 761450 -120.853 16.7207 -59.4524 16.7207 74.6043 -35.1994 -59.4524 -35.1994 64.3997 GPRESSAVG: 761450 -115.842 15.6747 -64.9894 23.7305 66.7924 -39.0098 -46.8259 -26.0744 55.2328 ENERGY: 761450 2884.7006 12378.7754 6531.7467 256.3352 -120916.2872 1233.4183 0.0000 0.0000 32038.0936 -65593.2174 311.9822 -65369.6299 -65384.3210 310.2188 192.1391 226.3254 458563.1611 6.0502 2.0612 PRESSURE: 761500 85.4325 -1.92823 86.1721 -1.92823 -11.6775 -206.617 86.1721 -206.617 -115.135 GPRESSURE: 761500 21.7549 -7.0176 134.44 22.2806 41.6559 -186.788 -21.0673 -153.02 25.5352 PRESSAVG: 761500 -62.1827 -90.0154 -88.274 -90.0154 -6.20074 -19.4384 -88.274 -19.4384 -32.6191 GPRESSAVG: 761500 -75.0462 -98.5799 -81.8396 -87.4055 -5.6663 -19.0316 -103.814 -32.6332 -19.1151 TIMING: 761500 CPU: 276.366, 0.028728/step Wall: 276.366, 0.028728/step, 1.91919 hours remaining, 81221 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 761500 2876.7824 12378.5663 6535.4684 255.6768 -121113.0076 1455.5964 0.0000 0.0000 31879.9224 -65730.9949 310.4419 -65506.0491 -65521.7007 309.8481 -13.7934 29.6487 458455.9997 -33.6675 -33.2759 PRESSURE: 761550 -336.523 -145.658 -126.115 -145.658 99.1715 226.786 -126.115 226.786 26.256 GPRESSURE: 761550 -216.391 -145.722 -52.854 -7.86489 153.77 191.347 -48.2781 165.883 -87.0051 PRESSAVG: 761550 -56.9587 -38.133 36.0947 -38.133 1.03475 28.1425 36.0947 28.1425 55.2469 GPRESSAVG: 761550 -55.8686 -33.4204 31.0917 -39.0053 7.95151 35.9067 37.7748 18.8982 41.7888 ENERGY: 761550 2851.8353 12401.9492 6488.3254 271.8242 -120919.5677 1458.8466 0.0000 0.0000 31681.4797 -65765.3073 308.5095 -65541.2452 -65554.2723 309.8577 -70.3650 -49.8754 458561.5187 -0.2257 -2.0428 PRESSURE: 761600 284.088 66.9867 25.0641 66.9867 109.696 217.264 25.0641 217.264 95.0382 GPRESSURE: 761600 206.842 72.1203 -60.2667 102.959 195.985 120.19 32.4246 264.771 190.544 PRESSAVG: 761600 36.738 31.5687 -57.948 31.5687 241.352 63.7719 -57.948 63.7719 28.1286 GPRESSAVG: 761600 41.1513 20.9552 -49.4338 43.0575 233.869 61.6897 -51.2944 66.3346 30.1533 ENERGY: 761600 2811.3367 12341.8558 6450.0260 259.4787 -121186.1261 1579.5996 0.0000 0.0000 31935.1954 -65808.6340 310.9802 -65590.2744 -65584.0125 308.8800 162.9407 197.7904 458264.1692 102.0729 101.7245 PRESSURE: 761650 -87.0093 129.458 68.9239 129.458 243.089 -98.8336 68.9239 -98.8336 -110.789 GPRESSURE: 761650 -82.3614 181.36 135.949 139.69 211.176 -208.514 -45.7763 -150.711 -55.0825 PRESSAVG: 761650 101.917 -10.7617 83.7123 -10.7617 123.544 -32.0192 83.7123 -32.0192 -7.0973 GPRESSAVG: 761650 97.0841 0.945368 82.2825 -11.0187 122.042 -41.1574 87.1708 -26.8914 -3.79071 ENERGY: 761650 2824.1547 12343.1402 6517.7003 257.0538 -121050.9695 1575.4221 0.0000 0.0000 31654.2814 -65879.2170 308.2447 -65661.2875 -65655.1681 307.9847 15.0968 24.5773 458537.2501 72.7881 71.7785 PRESSURE: 761700 325.408 64.9484 -94.4537 64.9484 -109.871 -52.4216 -94.4537 -52.4216 -220.589 GPRESSURE: 761700 423.366 35.1276 -43.0829 -59.9711 -178.722 16.3019 -176.408 -190.666 -198.962 PRESSAVG: 761700 73.7651 63.4063 -50.1914 63.4063 -27.266 -52.5039 -50.1914 -52.5039 -2.31075 GPRESSAVG: 761700 75.6267 65.2757 -56.7109 56.2036 -28.7861 -51.2494 -49.6576 -58.4097 1.60515 ENERGY: 761700 2856.0126 12281.5675 6505.5515 245.8882 -120991.6930 1374.6783 0.0000 0.0000 31895.9726 -65832.0223 310.5982 -65611.0965 -65618.1440 309.3796 -1.6841 15.2276 457828.0157 14.7294 16.1486 PRESSURE: 761750 34.0735 118.776 -59.0144 118.776 -156.426 66.2741 -59.0144 66.2741 256.375 GPRESSURE: 761750 -5.99167 -4.14508 30.2249 204.004 -81.8286 -9.60706 -112.748 94.1173 246.602 PRESSAVG: 761750 -76.2644 32.3974 -81.4817 32.3974 -0.918748 38.4069 -81.4817 38.4069 42.9812 GPRESSAVG: 761750 -73.7643 22.6379 -70.0738 26.7132 5.91735 28.5463 -85.9536 47.1855 38.2166 ENERGY: 761750 2835.2099 12357.6987 6593.5740 277.0609 -120875.6354 1447.2134 0.0000 0.0000 31598.5934 -65766.2850 307.7024 -65546.1607 -65550.4359 309.0097 44.6742 52.9272 458378.9208 -11.4007 -9.8768 PRESSURE: 761800 313.581 -166.795 251.646 -166.795 327.695 -149.802 251.646 -149.802 118.172 GPRESSURE: 761800 192.874 -290.736 226.826 -256.399 321.006 -53.2021 219.465 -127.557 217.403 PRESSAVG: 761800 87.2331 -38.2488 54.8434 -38.2488 8.81507 -95.1995 54.8434 -95.1995 32.1287 GPRESSAVG: 761800 82.8062 -42.0432 55.1246 -26.9802 5.73119 -83.9553 60.9472 -109.35 36.2702 ENERGY: 761800 2827.0281 12404.0583 6571.6713 256.3415 -120814.5901 1338.2778 0.0000 0.0000 31857.8181 -65559.3949 310.2267 -65340.1735 -65342.0129 308.9795 253.1494 243.7610 457775.7257 42.7256 41.6025 PRESSURE: 761850 -192.238 6.53049 -142.709 6.53049 -381.656 53.3167 -142.709 53.3167 75.9384 GPRESSURE: 761850 -86.0981 -160.803 -44.37 2.77099 -293.439 -15.3246 -209.143 100.066 -55.9112 PRESSAVG: 761850 231.306 -72.7325 105.271 -72.7325 43.7067 26.7805 105.271 26.7805 -46.7082 GPRESSAVG: 761850 236.121 -74.8394 104.909 -78.0653 39.0938 18.6042 101.754 41.1751 -53.0001 ENERGY: 761850 2875.6391 12488.4662 6567.0162 251.1232 -120461.6058 1149.7617 0.0000 0.0000 31677.4304 -65452.1689 308.4701 -65236.0228 -65226.6785 309.8067 -165.9851 -145.1496 458184.3986 76.1015 74.0715 PRESSURE: 761900 152.269 40.7286 -107.489 40.7286 37.7217 -39.3755 -107.489 -39.3755 -204.918 GPRESSURE: 761900 216.067 171.674 -103.85 -4.94901 27.3417 22.6722 -134.67 -37.1892 -179.194 PRESSAVG: 761900 -3.01026 -64.3002 -56.4873 -64.3002 -129.668 -27.3631 -56.4873 -27.3631 -46.6054 GPRESSAVG: 761900 -11.8533 -54.7066 -66.0855 -62.4021 -125.926 -29.5771 -45.3846 -31.8605 -46.9502 ENERGY: 761900 2846.3418 12381.7346 6493.9711 248.9283 -120688.9488 1419.5315 0.0000 0.0000 31960.5352 -65337.9061 311.2269 -65118.9348 -65119.7198 310.0961 -4.9758 21.4048 458633.3850 -59.7613 -61.5765 PRESSURE: 761950 79.2919 205.958 65.4408 205.958 -144.584 -92.8248 65.4408 -92.8248 -329.276 GPRESSURE: 761950 162.492 145.236 85.9932 79.5093 -195.324 -101.938 116.741 98.8654 -289.406 PRESSAVG: 761950 180.292 77.9106 -11.7507 77.9106 -136.236 -112.347 -11.7507 -112.347 -51.0692 GPRESSAVG: 761950 181.177 65.2148 -17.32 73.1385 -141.97 -113.468 -5.27382 -103.306 -50.759 ENERGY: 761950 2819.2423 12248.1736 6479.3648 263.5709 -120350.8631 1005.9597 0.0000 0.0000 31967.6510 -65566.9008 311.2962 -65351.5609 -65332.7616 310.0346 -131.5227 -107.4128 458713.1021 -2.3377 -3.8509 PRESSURE: 762000 145.329 -275.017 -90.1554 -275.017 54.0179 -113.014 -90.1554 -113.014 -147.478 GPRESSURE: 762000 180.555 -180.703 -40.6023 -82.9329 79.3709 -120.446 -270.602 -37.9947 -137.174 PRESSAVG: 762000 -6.81029 -54.1917 -48.4675 -54.1917 68.9318 11.0338 -48.4675 11.0338 34.3624 GPRESSAVG: 762000 -1.79911 -44.528 -34.6603 -53.7095 65.0408 22.1687 -60.9285 5.31223 31.3469 TIMING: 762000 CPU: 290.79, 0.0288489/step Wall: 290.79, 0.0288489/step, 1.92326 hours remaining, 81363 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 762000 2840.1082 12389.2405 6475.4080 230.6070 -120535.5266 1416.0414 0.0000 0.0000 31581.0542 -65603.0674 307.5316 -65387.5075 -65374.6248 308.5195 17.2899 40.9172 458538.9094 32.1613 31.5295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 762000 WRITING COORDINATES TO DCD FILE AT STEP 762000 WRITING COORDINATES TO RESTART FILE AT STEP 762000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 762000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 762050 16.591 206.186 -0.0594707 206.186 -265.768 44.1477 -0.0594706 44.1477 -313.099 GPRESSURE: 762050 10.9617 124.658 72.318 327.673 -241.45 -146.998 -8.44877 -46.8554 -297.79 PRESSAVG: 762050 -99.2698 57.6973 48.31 57.6973 -88.1748 -24.1695 48.31 -24.1695 8.26713 GPRESSAVG: 762050 -94.7906 54.4385 45.1292 61.2065 -86.8116 -24.8284 49.4714 -35.9313 2.08414 ENERGY: 762050 2890.2895 12293.4618 6510.3284 244.5253 -120819.7395 1205.9174 0.0000 0.0000 32000.6908 -65674.5263 311.6179 -65453.5161 -65463.2766 309.3238 -187.4252 -176.0928 458712.4437 -59.7258 -59.8394 PRESSURE: 762100 126.436 138.661 -189.598 138.661 6.7699 149.452 -189.598 149.452 -305.047 GPRESSURE: 762100 265.681 151.236 -126.98 136.021 -34.5405 85.815 -344.301 378.793 -266.305 PRESSAVG: 762100 106.589 102.596 -26.8429 102.596 -131.574 106.942 -26.8429 106.942 -1.7446 GPRESSAVG: 762100 107.467 94.6132 -25.6037 98.6293 -127.478 105.17 -28.4819 110.256 -2.18437 ENERGY: 762100 2872.1805 12304.9827 6535.3268 252.3691 -120998.9860 1545.0922 0.0000 0.0000 31767.3250 -65721.7097 309.3455 -65498.0643 -65516.0287 309.3554 -57.2804 -11.7215 458177.1403 -8.9096 -7.3985 PRESSURE: 762150 108.49 24.7338 -154.079 24.7338 341.155 44.1246 -154.079 44.1246 10.8195 GPRESSURE: 762150 95.114 18.4686 -6.14216 -31.1727 424.55 28.9765 -284.133 13.4204 63.9502 PRESSAVG: 762150 49.8283 17.0173 -107.257 17.0173 125.141 9.92801 -107.257 9.92801 -1.97484 GPRESSAVG: 762150 41.7047 17.9611 -104.818 16.2373 125.406 12.5369 -108.156 17.7385 5.46359 ENERGY: 762150 2854.5950 12287.9683 6510.6170 258.3904 -121072.7810 1556.1414 0.0000 0.0000 31991.1614 -65613.9075 311.5251 -65392.9588 -65400.1912 310.1048 153.4882 194.5379 457927.1634 57.6650 57.5248 PRESSURE: 762200 167.292 151.819 99.5397 151.819 -16.4645 87.8889 99.5397 87.8889 45.5116 GPRESSURE: 762200 96.3311 341.968 103.164 124.245 96.021 17.1032 124.648 -30.2949 72.5931 PRESSAVG: 762200 34.8012 10.1416 -23.3582 10.1416 32.4715 -27.2743 -23.3582 -27.2743 -31.3535 GPRESSAVG: 762200 28.4225 23.3527 -22.4513 13.2984 29.0278 -40.141 -20.3887 -27.6099 -25.5056 ENERGY: 762200 2846.7110 12368.8831 6554.3505 274.7338 -120929.8150 1505.8134 0.0000 0.0000 31602.7091 -65776.6142 307.7425 -65550.4088 -65573.7261 309.7235 65.4464 88.3151 458150.1817 11.9731 10.6482 PRESSURE: 762250 491.637 278.556 -75.0059 278.556 -283.528 32.3516 -75.0059 32.3516 58.9572 GPRESSURE: 762250 448.1 259.704 18.3846 272.271 -222.805 16.0781 -101.285 -30.155 107.323 PRESSAVG: 762250 152.718 41.2425 1.14557 41.2425 -36.6408 -59.5465 1.14557 -59.5465 34.1234 GPRESSAVG: 762250 154.113 33.5705 -3.07514 41.9761 -36.9945 -65.3501 -3.64007 -57.9823 31.201 ENERGY: 762250 2791.3998 12402.4453 6531.4666 238.8544 -120852.5674 1394.9558 0.0000 0.0000 31795.0512 -65698.3942 309.6154 -65481.8135 -65472.3273 308.8572 89.0222 110.8726 458727.3607 50.0669 49.4397 PRESSURE: 762300 -175.701 -97.4993 -162.383 -97.4993 -412.285 -310.842 -162.383 -310.842 -261.96 GPRESSURE: 762300 -120.855 21.0778 -99.0784 -56.6242 -361.474 -260.047 -155.343 -71.2805 -284.975 PRESSAVG: 762300 110.996 4.46289 33.0253 4.46289 -93.4706 -35.0446 33.0253 -35.0446 -90.7422 GPRESSAVG: 762300 110.288 14.0081 31.4773 -7.75796 -94.5677 -27.1543 30.6493 -34.404 -92.8844 ENERGY: 762300 2847.1661 12501.8793 6549.2299 252.5940 -120928.4523 1334.2554 0.0000 0.0000 31700.6009 -65742.7268 308.6957 -65520.7831 -65530.1770 309.4107 -283.3156 -255.7681 458448.8708 -24.4058 -25.7213 PRESSURE: 762350 26.498 -408.181 -68.1199 -408.181 447.474 -200.411 -68.1199 -200.411 381.415 GPRESSURE: 762350 142.402 -259.655 -42.3008 -322.785 445.188 -226.169 -118.954 -347.853 317.639 PRESSAVG: 762350 243.145 55.9934 -63.1557 55.9934 170.091 -97.873 -63.1557 -97.873 -33.0036 GPRESSAVG: 762350 246.984 45.1565 -58.3531 68.5196 175.437 -95.6526 -57.9276 -96.6165 -43.1007 ENERGY: 762350 2895.0446 12304.5582 6511.8586 257.8268 -121098.0308 1502.1999 0.0000 0.0000 31778.1073 -65848.4354 309.4505 -65626.8212 -65631.5678 309.0170 285.1290 301.7431 457856.3303 126.7439 126.4401 PRESSURE: 762400 -495.375 248.179 -13.5862 248.179 -403.184 -196.116 -13.5862 -196.116 -546.16 GPRESSURE: 762400 -558.821 313.521 -202.258 270.37 -291.307 -126.955 155.696 -48.5651 -487.419 PRESSAVG: 762400 -66.6051 134.989 -73.7054 134.989 -25.1102 4.69916 -73.7054 4.69916 25.4778 GPRESSAVG: 762400 -73.5264 139.74 -73.7676 127.231 -28.1524 2.29947 -87.1109 9.23862 30.9849 ENERGY: 762400 2858.3343 12439.6308 6467.1404 250.1423 -120601.2496 1042.4674 0.0000 0.0000 31726.9309 -65816.6035 308.9521 -65595.1583 -65600.3510 308.4666 -481.5731 -445.8490 459410.8548 -22.0792 -23.5646 PRESSURE: 762450 -107.024 110.15 18.317 110.15 -2.78458 107.984 18.317 107.984 -56.485 GPRESSURE: 762450 -96.8016 233.212 -14.6511 148.491 -45.1932 108.441 33.9865 181.452 8.68071 PRESSAVG: 762450 -0.0543638 69.9181 -36.1684 69.9181 -3.48784 -13.0118 -36.1684 -13.0118 -52.5815 GPRESSAVG: 762450 -4.96156 76.5809 -53.2591 63.7962 -2.32619 -17.1889 -31.2626 -14.9275 -53.6835 ENERGY: 762450 2937.1497 12411.8303 6504.4667 263.7638 -121118.7834 1431.4394 0.0000 0.0000 31774.0332 -65796.1003 309.4108 -65577.8223 -65569.7860 308.3925 -55.4313 -44.4380 459340.6721 -18.7079 -20.3238 PRESSURE: 762500 -52.5209 96.4054 119.982 96.4054 312.687 538.712 119.982 538.712 145.82 GPRESSURE: 762500 -60.4964 48.0258 32.8558 0.521753 330.845 546.521 23.9834 442.963 195.394 PRESSAVG: 762500 -86.6552 81.0586 38.2367 81.0586 56.4147 20.0502 38.2367 20.0502 -10.5451 GPRESSAVG: 762500 -84.0622 87.1861 46.0054 84.1893 49.3709 16.0581 27.3187 18.9504 -11.5071 TIMING: 762500 CPU: 305.416, 0.0292518/step Wall: 305.416, 0.0292518/step, 1.94606 hours remaining, 81229 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 762500 2889.7057 12395.7109 6533.0923 255.5486 -121081.6853 1554.1338 0.0000 0.0000 31767.1290 -65686.3649 309.3435 -65466.3542 -65467.4304 308.7590 135.3286 155.2475 459259.0205 -13.5952 -15.3995 PRESSURE: 762550 342.549 75.162 -206.768 75.162 -82.9732 -35.3032 -206.768 -35.3032 -8.18065 GPRESSURE: 762550 398.213 -30.7382 -191.746 173.208 -139.29 -103.572 -295.913 54.9802 -30.6744 PRESSAVG: 762550 -165.085 -16.5988 48.3723 -16.5988 -4.50617 35.8905 48.3723 35.8905 69.9961 GPRESSAVG: 762550 -169.75 -14.5154 48.9907 -21.1742 -7.13082 32.5479 60.1464 35.3502 72.8927 ENERGY: 762550 2790.1131 12370.7040 6515.0795 258.4298 -120846.2007 1347.4016 0.0000 0.0000 31807.0419 -65757.4308 309.7322 -65532.5947 -65547.0157 309.5915 83.7982 76.0828 458876.0006 -33.1983 -34.6628 PRESSURE: 762600 16.0979 153.19 -59.4103 153.19 112.993 -29.5973 -59.4103 -29.5973 -215.561 GPRESSURE: 762600 112.52 241.334 -134.009 201.411 -4.84291 138.692 -12.4095 60.0512 -115.605 PRESSAVG: 762600 278.78 167.996 -95.5682 167.996 50.1377 -101.601 -95.5682 -101.601 66.3142 GPRESSAVG: 762600 280.786 177.146 -102.502 179.019 50.9956 -97.7489 -101.305 -102.065 59.246 ENERGY: 762600 2891.1070 12403.8840 6485.7943 274.4234 -120999.2501 1532.9114 0.0000 0.0000 31805.4693 -65605.6606 309.7169 -65385.4635 -65381.0200 309.3461 -28.8235 -2.6425 459178.2818 131.7439 130.3426 PRESSURE: 762650 65.9706 203.491 -53.3056 203.491 -183.077 84.7062 -53.3056 84.7062 -44.2813 GPRESSURE: 762650 80.1807 249.732 -24.3064 238.76 -84.5528 8.76838 -137.263 183.472 -24.1207 PRESSAVG: 762650 152.111 96.1131 92.7568 96.1131 48.1806 -6.66816 92.7568 -6.66816 15.9058 GPRESSAVG: 762650 153.641 90.7158 92.4283 86.6238 41.5628 -10.8949 107.067 -9.16216 18.233 ENERGY: 762650 2886.7140 12433.5462 6508.3741 246.9173 -121004.4731 1465.3971 0.0000 0.0000 31821.0964 -65642.4279 309.8691 -65418.4361 -65427.9466 309.6452 -53.7959 -9.4976 458515.5477 72.0657 71.1456 PRESSURE: 762700 -74.6272 249.3 68.5982 249.3 131.457 -47.885 68.5982 -47.885 19.9938 GPRESSURE: 762700 -14.9963 304.201 -4.16934 298.63 130.491 -80.344 4.03962 -24.0716 22.8837 PRESSAVG: 762700 0.759482 38.1096 -134.55 38.1096 8.64217 -6.37735 -134.55 -6.37735 5.65272 GPRESSAVG: 762700 -5.57719 44.9793 -123.848 39.7192 24.529 1.66699 -140.335 -9.6259 -0.783404 ENERGY: 762700 2786.8813 12438.4648 6517.2667 249.2539 -120926.1788 1389.7301 0.0000 0.0000 31883.1050 -65661.4769 310.4729 -65439.4753 -65439.7336 309.8542 25.6079 46.1262 458559.9446 5.0181 6.0561 PRESSURE: 762750 -156.877 -133.736 143.784 -133.736 -177.366 50.2227 143.784 50.2227 -193.698 GPRESSURE: 762750 -141.183 -57.9759 3.22613 -159.708 -224.24 -102.97 45.6607 84.728 -104.986 PRESSAVG: 762750 72.7883 -106.673 -51.788 -106.673 -103.403 -56.1385 -51.788 -56.1385 -48.0746 GPRESSAVG: 762750 76.7238 -102.298 -56.1147 -107.542 -101.304 -67.031 -63.9331 -43.6019 -53.5124 ENERGY: 762750 2884.5572 12454.3200 6466.9318 270.0787 -121103.7631 1499.6475 0.0000 0.0000 32012.9465 -65515.2814 311.7373 -65294.4184 -65288.7531 310.4795 -175.9805 -156.8032 458581.7764 -26.2299 -26.0310 PRESSURE: 762800 295.949 243.719 -335.655 243.719 110.328 -40.8939 -335.655 -40.8939 229.357 GPRESSURE: 762800 253.785 72.1488 -382.37 229.876 210.575 -60.86 -221.108 -57.8133 194.484 PRESSAVG: 762800 134.06 -9.54827 -104.079 -9.54827 79.8676 -130.141 -104.079 -130.141 58.3639 GPRESSAVG: 762800 133.92 -11.2701 -107.953 -0.984976 69.8023 -133.281 -97.3734 -127.985 70.1461 ENERGY: 762800 2926.0544 12405.9247 6489.0300 261.7657 -120804.2020 1304.6214 0.0000 0.0000 31935.8193 -65480.9865 310.9862 -65257.9509 -65261.9609 310.0857 211.8777 219.6145 458200.5801 90.7637 91.2894 PRESSURE: 762850 378.167 -118.102 -81.1623 -118.102 565.108 -223.777 -81.1623 -223.777 46.677 GPRESSURE: 762850 249.093 -177.445 -182.316 -124.942 576.171 -264.106 -40.3833 -219.198 197.474 PRESSAVG: 762850 290.899 29.4528 -140.981 29.4528 137.644 -8.68126 -140.981 -8.68126 56.1858 GPRESSAVG: 762850 289.384 18.7633 -120.438 23.2603 145.398 -2.98595 -145.069 -19.7318 51.5539 ENERGY: 762850 2931.6362 12448.2357 6473.6999 270.2441 -121074.6061 1589.6757 0.0000 0.0000 31947.4891 -65413.6253 311.0999 -65189.8483 -65192.3005 310.5609 329.9838 340.9126 457801.8517 161.5762 162.1119 PRESSURE: 762900 18.7557 38.3932 -131.033 38.3932 219.212 79.2394 -131.033 79.2394 -19.782 GPRESSURE: 762900 185.415 -40.4174 -139.004 94.6614 233.347 132.272 -239.339 103.6 -88.224 PRESSAVG: 762900 192.101 -32.1898 28.9949 -32.1898 123.303 19.0997 28.9949 19.0997 -77.4882 GPRESSAVG: 762900 197.78 -29.3053 16.0981 -23.4001 116.852 20.2427 38.3011 23.5722 -72.3289 ENERGY: 762900 2830.7201 12518.2906 6544.8882 265.4940 -120713.3484 1250.9637 0.0000 0.0000 31976.8130 -65326.1787 311.3854 -65106.8210 -65095.2208 310.9247 72.7286 110.1792 458850.0081 79.3052 80.7677 PRESSURE: 762950 197.075 321.305 -199.118 321.305 436.778 -292.934 -199.118 -292.934 -94.4707 GPRESSURE: 762950 161.748 418.081 -163.016 324.708 483.065 -277.456 -46.7586 -429.116 -19.3496 PRESSAVG: 762950 133.461 -6.04371 -118.782 -6.04371 211.738 -42.5154 -118.782 -42.5154 -53.8133 GPRESSAVG: 762950 127.981 3.56668 -123.581 -19.9848 219.995 -39.6084 -122.034 -33.3235 -55.868 ENERGY: 762950 2849.8429 12419.2214 6551.7629 247.4942 -120911.2866 1566.8416 0.0000 0.0000 31732.8493 -65543.2743 309.0097 -65320.7089 -65321.3583 310.6436 179.7941 208.4877 458187.8299 97.1286 97.3692 WRITING COORDINATES TO DCD FILE AT STEP 763000 WRITING COORDINATES TO RESTART FILE AT STEP 763000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 763000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 763000 268.034 22.0985 -37.7006 22.0985 359.707 -71.2124 -37.7006 -71.2124 305.098 GPRESSURE: 763000 302.474 -45.2961 -135.305 7.51768 358.652 5.11421 -44.2084 49.3738 300.919 PRESSAVG: 763000 373.628 6.63959 -82.795 6.63959 134.949 -45.5249 -82.795 -45.5249 25.8668 GPRESSAVG: 763000 371.768 -1.88139 -71.7236 19.2957 131.811 -34.3309 -86.7026 -53.2292 31.341 TIMING: 763000 CPU: 320.126, 0.02942/step Wall: 320.126, 0.02942/step, 1.95316 hours remaining, 81353 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 763000 2811.3924 12520.4996 6494.8159 262.3409 -121321.8286 1708.3162 0.0000 0.0000 31985.0688 -65539.3947 311.4658 -65318.0768 -65319.0185 309.9143 310.9462 320.6819 457953.9538 178.1479 178.3067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 763000 PRESSURE: 763050 -355.445 146.314 202.19 146.314 3.63394 -126.35 202.19 -126.35 -188.403 GPRESSURE: 763050 -301.464 101.568 220.405 238.46 99.5262 -87.3963 327.828 -129.867 -287.162 PRESSAVG: 763050 134.171 38.7041 65.4116 38.7041 100.055 -55.9965 65.4116 -55.9965 -64.8654 GPRESSAVG: 763050 135.84 43.124 63.577 37.6316 99.051 -58.4923 63.5601 -50.8039 -62.0703 ENERGY: 763050 2799.7208 12494.5453 6462.5499 272.6123 -120926.8532 1434.4051 0.0000 0.0000 31711.9291 -65751.0907 308.8060 -65529.4805 -65529.2131 309.6021 -180.0714 -163.0332 458344.9290 56.4536 57.6071 PRESSURE: 763100 713.423 221.995 46.1211 221.995 370.593 24.186 46.1211 24.186 -16.3279 GPRESSURE: 763100 683.93 196.642 69.2122 141.449 461.961 66.1326 24.2123 -126.033 -67.236 PRESSAVG: 763100 301.177 -21.6262 28.4315 -21.6262 275.957 -85.9387 28.4315 -85.9387 6.43336 GPRESSAVG: 763100 294.26 -22.9926 31.3953 -22.3754 278.182 -74.7885 20.554 -99.9507 7.36564 ENERGY: 763100 2864.0574 12420.7168 6506.9884 254.4195 -121401.8034 1835.6375 0.0000 0.0000 31887.4901 -65632.4936 310.5156 -65411.0244 -65411.8878 309.9355 355.8958 359.5518 458094.9162 194.5224 193.2694 PRESSURE: 763150 399.176 -150.27 -30.3749 -150.27 -45.7341 74.4969 -30.3749 74.4969 105.631 GPRESSURE: 763150 366.347 -69.4914 -84.7223 -80.2024 111.028 23.8398 -60.5273 92.7593 13.7077 PRESSAVG: 763150 344.975 67.2377 8.12355 67.2377 187.497 -56.964 8.12355 -56.964 -69.4613 GPRESSAVG: 763150 352.883 72.0568 -1.96936 75.0345 188.711 -69.5765 19.9073 -45.8264 -75.2 ENERGY: 763150 2878.5769 12545.7489 6486.5022 257.4382 -121012.8916 1550.2926 0.0000 0.0000 31748.6998 -65545.6331 309.1641 -65323.9933 -65324.4988 310.5386 153.0245 163.6943 458987.7910 154.3368 155.4647 PRESSURE: 763200 6.13632 72.1695 -99.8804 72.1695 174.958 70.6101 -99.8804 70.6101 -293.189 GPRESSURE: 763200 51.7106 -82.0407 -126.064 106.459 53.7802 155.903 -117.674 130.338 -136.825 PRESSAVG: 763200 76.2787 -74.8121 -134.77 -74.8121 87.4662 72.9299 -134.77 72.9299 -178.361 GPRESSAVG: 763200 68.9485 -68.7849 -144.535 -80.378 80.9814 71.6056 -136.098 77.3428 -163.352 ENERGY: 763200 2860.5269 12449.5053 6460.5203 242.1690 -120785.4211 1275.4037 0.0000 0.0000 31887.2338 -65610.0621 310.5131 -65392.2739 -65373.7539 309.6728 -37.3649 -10.4448 458687.0741 -4.8721 -4.4742 PRESSURE: 763250 130.943 295.804 -89.5945 295.804 572.852 -50.5065 -89.5945 -50.5065 -362.604 GPRESSURE: 763250 226.238 221.541 -257.788 204.608 525.222 88.0064 9.20876 53.1533 -284.256 PRESSAVG: 763250 307.668 -43.6428 14.4732 -43.6428 151.103 -14.0742 14.4732 -14.0742 124.186 GPRESSAVG: 763250 308.136 -48.4686 19.0858 -45.5137 152.369 -8.65328 26.4307 -17.8145 119.469 ENERGY: 763250 2851.9188 12378.6982 6445.5603 283.3486 -120743.3729 1467.0849 0.0000 0.0000 31787.7018 -65529.0603 309.5439 -65305.4413 -65311.9995 309.4137 113.7307 155.7347 458300.9567 194.3189 193.3247 PRESSURE: 763300 -8.29295 236.339 -74.8436 236.339 -339.869 -66.9595 -74.8436 -66.9595 18.2441 GPRESSURE: 763300 43.8645 205.199 18.9564 307.67 -287.672 -133.549 -95.0932 -2.27176 -26.3622 PRESSAVG: 763300 74.1002 55.2556 -137.132 55.2556 252.171 71.6271 -137.132 71.6271 -35.3507 GPRESSAVG: 763300 79.4071 65.7251 -136.734 53.8398 251.231 68.679 -147.696 70.6283 -36.6817 ENERGY: 763300 2889.7454 12367.6495 6432.5471 250.6133 -120602.1108 1330.8198 0.0000 0.0000 31714.9448 -65615.7910 308.8354 -65389.9004 -65403.7230 309.3948 -109.9727 -90.0564 458581.2039 96.9734 97.9853 PRESSURE: 763350 204.849 -114.786 -298.187 -114.786 39.4921 -123.984 -298.187 -123.984 151.89 GPRESSURE: 763350 299.81 -97.5362 -276.13 -31.4768 62.4362 -127.981 -224.302 3.53495 87.3292 PRESSAVG: 763350 -35.1594 -17.8147 -26.8932 -17.8147 -94.8105 -68.0975 -26.8932 -68.0975 14.6504 GPRESSAVG: 763350 -38.6048 -28.2547 -27.4171 -19.781 -88.2441 -72.7658 -12.7413 -50.6283 14.9506 ENERGY: 763350 2759.3755 12631.4085 6567.5094 266.2206 -120816.3252 1304.5119 0.0000 0.0000 31832.0435 -65455.2556 309.9757 -65231.1577 -65240.8971 309.2876 132.0772 149.8586 459425.1134 -38.4399 -37.2994 PRESSURE: 763400 55.4354 87.6183 277.825 87.6183 75.3003 119.4 277.825 119.4 -260.852 GPRESSURE: 763400 165.997 126.153 246.323 13.8558 117.186 99.7177 177.109 68.4843 -261.606 PRESSAVG: 763400 69.085 -43.8729 173.436 -43.8729 38.1667 -17.5299 173.436 -17.5299 -80.2735 GPRESSAVG: 763400 77.3053 -52.6574 173.61 -37.7573 40.6071 -12.7945 165.849 -26.0312 -91.3519 ENERGY: 763400 2906.6327 12467.1314 6463.1733 261.2601 -120779.5848 1346.1927 0.0000 0.0000 31851.0530 -65484.1416 310.1608 -65265.1679 -65255.9977 309.7559 -43.3720 7.1925 460098.0823 8.9927 8.8535 PRESSURE: 763450 -62.9531 -41.6765 -48.4018 -41.6765 -418.237 529.118 -48.4018 529.118 8.58442 GPRESSURE: 763450 -114.663 -70.8583 -139.311 2.31767 -254.783 448.981 -18.2074 441.807 -18.8262 PRESSAVG: 763450 121.795 -5.56361 -17.9207 -5.56361 132.678 56.0747 -17.9207 56.0747 -22.458 GPRESSAVG: 763450 117.353 -5.13698 -34.8357 -12.0852 122.428 44.5241 -5.29576 59.323 -16.8629 ENERGY: 763450 2919.9801 12483.0314 6439.8324 266.7214 -120858.9608 1332.5981 0.0000 0.0000 31958.7403 -65458.0571 311.2094 -65235.8386 -65239.4245 309.6646 -157.5354 -129.4241 460045.7014 77.3381 74.3063 PRESSURE: 763500 220.899 -95.4764 44.4819 -95.4764 -353.44 -53.2163 44.4819 -53.2163 -137.227 GPRESSURE: 763500 229.686 -71.9109 220.046 -186.957 -382.872 85.4106 7.85518 -81.5603 -81.9036 PRESSAVG: 763500 50.7028 35.6722 -7.17024 35.6722 -13.0946 -54.6018 -7.17024 -54.6018 -7.90757 GPRESSAVG: 763500 42.4953 45.4386 4.78055 31.4455 -3.20829 -45.3616 -10.1163 -56.11 -8.95661 TIMING: 763500 CPU: 334.638, 0.029023/step Wall: 334.638, 0.029023/step, 1.92277 hours remaining, 81224 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 763500 2898.7813 12517.2007 6438.4308 242.9689 -120587.5121 1258.8555 0.0000 0.0000 31790.3385 -65440.9363 309.5696 -65222.2113 -65212.9357 310.2535 -89.9227 -78.3631 460273.6313 9.9002 10.1101 PRESSURE: 763550 118.679 74.2429 126.926 74.2429 253.382 -10.3975 126.926 -10.3975 368.45 GPRESSURE: 763550 343.084 124.896 -15.4256 112.749 128.656 18.8029 94.9941 -9.19617 312.209 PRESSAVG: 763550 76.156 -47.387 -13.0198 -47.387 221.991 -97.8277 -13.0198 -97.8277 -73.0734 GPRESSAVG: 763550 87.0398 -54.7307 -16.8242 -33.7789 217.879 -93.2201 -19.6258 -96.5195 -69.0317 ENERGY: 763550 2859.5545 12393.5709 6542.8974 268.4021 -120859.6532 1632.3450 0.0000 0.0000 31777.4792 -65385.4041 309.4443 -65166.3646 -65154.8482 310.0644 246.8372 261.3161 459438.4161 75.0244 78.6292 PRESSURE: 763600 267.203 -10.407 -291.62 -10.407 -35.8159 188.05 -291.62 188.05 357.139 GPRESSURE: 763600 317.001 -124.646 -106.057 -3.56037 81.2463 82.0041 -164.868 177.857 252.608 PRESSAVG: 763600 293.589 -7.72692 49.3964 -7.72692 30.1117 156.117 49.3964 156.117 43.2253 GPRESSAVG: 763600 294.942 -16.5911 58.2458 -13.8341 43.6051 142.043 45.576 160.214 38.3485 ENERGY: 763600 2916.7057 12506.2395 6540.6424 270.3467 -121309.2674 1768.4721 0.0000 0.0000 31853.1215 -65453.7394 310.1809 -65228.8710 -65237.6651 310.4417 196.1753 216.9517 458889.7312 122.3086 125.6318 PRESSURE: 763650 399.057 -87.3708 89.9453 -87.3708 11.5895 -85.34 89.9453 -85.34 -417.73 GPRESSURE: 763650 259.033 -174.905 -5.38675 -20.872 41.314 -127.004 -12.4272 106.832 -294.332 PRESSAVG: 763650 227.801 -11.9782 0.0129167 -11.9782 20.7177 17.1605 0.0129167 17.1605 105.281 GPRESSAVG: 763650 226.612 -7.64473 -12.8946 -17.6486 24.7694 14.6768 16.537 10.766 104.32 ENERGY: 763650 2876.3161 12387.8430 6475.3673 286.4646 -120882.4687 1368.4356 0.0000 0.0000 31911.5920 -65576.4501 310.7503 -65351.9014 -65361.3717 310.6294 -2.3612 2.0051 459635.3969 117.9333 118.5670 PRESSURE: 763700 75.2144 -28.543 19.9565 -28.543 -377.262 -115.475 19.9565 -115.475 -360.232 GPRESSURE: 763700 179.591 94.0304 -73.7211 107.613 -394.32 -59.4514 -14.4609 -179.351 -401.279 PRESSAVG: 763700 147.278 -91.5257 28.4078 -91.5257 -101.13 25.7671 28.4078 25.7671 -52.5729 GPRESSAVG: 763700 149.236 -82.4448 32.3184 -90.268 -103.928 29.2173 17.7545 20.194 -48.4048 ENERGY: 763700 2853.8334 12428.6730 6475.9907 257.0343 -120814.4548 1308.2653 0.0000 0.0000 31868.6594 -65621.9987 310.3322 -65402.6131 -65394.8267 309.9106 -220.7600 -205.3359 460603.7299 -2.1417 -1.0320 PRESSURE: 763750 452.43 -128.451 -39.1758 -128.451 -343.882 173.225 -39.1758 173.225 687.235 GPRESSURE: 763750 400.342 -51.3545 -28.5561 -189.537 -224.47 29.3812 -9.13493 68.9883 703.753 PRESSAVG: 763750 119.658 9.69206 -93.9194 9.69206 -124.135 -32.6148 -93.9194 -32.6148 42.1862 GPRESSAVG: 763750 126.363 0.50649 -90.1281 13.9685 -125.988 -20.3128 -88.4274 -34.9522 40.0716 ENERGY: 763750 2835.3822 12364.8919 6531.6369 264.8379 -121170.4304 1507.6270 0.0000 0.0000 31991.8664 -65674.1882 311.5320 -65452.8889 -65450.9207 310.1364 265.2611 293.2083 459649.0764 12.5698 13.4824 PRESSURE: 763800 236.47 288.567 -82.5713 288.567 -87.3506 -225.111 -82.5713 -225.111 523.57 GPRESSURE: 763800 203.297 370.265 19.6361 215.724 -7.53286 -361.545 -224.819 -261.016 577.368 PRESSAVG: 763800 153.358 104.732 -67.1499 104.732 -292.094 148.467 -67.1499 148.467 140.635 GPRESSAVG: 763800 144.879 116.959 -56.5458 88.6398 -290.384 140.368 -81.5581 148.432 150.325 ENERGY: 763800 2817.8476 12374.5364 6499.6679 275.1022 -120994.7722 1607.8048 0.0000 0.0000 31797.7230 -65622.0904 309.6415 -65402.3355 -65397.5355 309.6786 224.2297 257.7107 460071.6068 0.6331 1.6066 PRESSURE: 763850 566.674 -16.6507 67.3794 -16.6507 44.0799 -145.251 67.3794 -145.251 -175.944 GPRESSURE: 763850 433.794 70.8568 72.4376 162.33 160.746 -114.429 34.9696 -129.725 -57.3503 PRESSAVG: 763850 115.79 16.9883 -48.9023 16.9883 -79.8433 -66.0753 -48.9023 -66.0753 -5.99328 GPRESSAVG: 763850 118.057 15.6962 -49.2532 24.8681 -81.4558 -67.3349 -41.0362 -53.6723 -11.6779 ENERGY: 763850 2914.4294 12348.6259 6474.7410 260.0383 -120864.4345 1367.0594 0.0000 0.0000 31904.0820 -65595.4586 310.6772 -65375.7487 -65370.3314 308.7634 144.9369 179.0632 460180.3816 9.9844 8.3077 PRESSURE: 763900 -424.068 -206.303 -339.43 -206.303 30.8519 269.054 -339.43 269.054 -16.6352 GPRESSURE: 763900 -393.302 11.5345 -366.103 -276.45 -29.8898 227.734 -354.972 170.476 56.7724 PRESSAVG: 763900 -95.7428 -14.598 8.51521 -14.598 13.1251 7.65361 8.51521 7.65361 95.7538 GPRESSAVG: 763900 -105.909 -22.163 -2.60385 -10.5045 16.9747 14.6025 5.31802 6.05564 101.508 ENERGY: 763900 2899.9308 12520.6826 6485.2012 258.1462 -120901.3453 1602.3220 0.0000 0.0000 31570.9644 -65564.0982 307.4333 -65343.6410 -65340.9409 309.6303 -136.6169 -122.1398 460027.5470 4.3787 4.1912 PRESSURE: 763950 -159.018 -206.268 40.3135 -206.268 -273.182 211.891 40.3135 211.891 -384.073 GPRESSURE: 763950 -62.253 -331.808 -69.1337 -286.031 -315.716 149.494 -129.879 134.142 -349.941 PRESSAVG: 763950 -64.943 39.2527 -145.652 39.2527 -175.887 -8.13822 -145.652 -8.13822 -67.9172 GPRESSAVG: 763950 -60.2883 37.739 -146.091 32.5797 -180.038 -6.53627 -140.488 -18.0352 -71.9789 ENERGY: 763950 2848.0733 12344.3031 6577.4769 277.3023 -120922.4800 1514.9812 0.0000 0.0000 31742.7756 -65617.5676 309.1064 -65398.7044 -65391.6199 309.1694 -272.0914 -242.6366 460315.4812 -102.9156 -104.1018 WRITING COORDINATES TO DCD FILE AT STEP 764000 WRITING COORDINATES TO RESTART FILE AT STEP 764000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 764000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 764000 314.473 -176.655 28.0273 -176.655 255.147 259.195 28.0273 259.195 139.978 GPRESSURE: 764000 360.296 -153.351 -196.578 -147.035 250.408 202.6 1.44712 205.337 150.819 PRESSAVG: 764000 -66.5563 -84.1873 57.6951 -84.1873 14.7143 15.0376 57.6951 15.0376 -93.7511 GPRESSAVG: 764000 -70.5305 -81.0593 58.1085 -84.3861 17.4628 11.4499 57.7848 24.1987 -97.3731 TIMING: 764000 CPU: 349.009, 0.0287419/step Wall: 349.009, 0.0287419/step, 1.90016 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: 764000 2786.1899 12409.5294 6499.5646 263.2887 -121199.4451 1605.4583 0.0000 0.0000 31981.1306 -65654.2836 311.4275 -65435.1912 -65426.1355 309.4087 236.5327 253.8410 459672.9688 -48.5310 -50.1469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 764000 PRESSURE: 764050 -397.011 27.9755 50.0318 27.9755 -356.252 151.606 50.0318 151.606 -253.202 GPRESSURE: 764050 -294.163 -159.019 26.6785 138.611 -398.137 136.899 7.88019 42.5579 -248.148 PRESSAVG: 764050 -64.0842 77.6389 -33.4901 77.6389 -77.989 -31.4103 -33.4901 -31.4103 37.0753 GPRESSAVG: 764050 -61.3781 70.6266 -35.4053 90.1886 -79.4168 -33.3651 -27.3936 -26.8549 39.3425 ENERGY: 764050 2899.4842 12319.1213 6535.1133 265.7641 -121023.8611 1491.1936 0.0000 0.0000 31913.5369 -65599.6477 310.7692 -65379.2862 -65376.5756 310.2447 -335.4885 -313.4826 459437.7187 -34.9993 -33.8175 PRESSURE: 764100 406.351 5.06741 152.955 5.06741 342.7 167.229 152.955 167.229 76.6606 GPRESSURE: 764100 356.619 -52.4633 176.44 32.1265 485.56 168.674 84.1177 -1.7589 75.9901 PRESSAVG: 764100 -37.1651 -23.5683 48.4581 -23.5683 9.90396 6.31025 48.4581 6.31025 36.7067 GPRESSAVG: 764100 -27.4708 -17.308 49.9133 -31.522 7.91999 1.17468 50.261 3.08605 34.73 ENERGY: 764100 2897.9499 12420.2484 6522.2237 267.3654 -121022.1883 1537.1616 0.0000 0.0000 31786.2017 -65591.0375 309.5293 -65369.3764 -65371.3932 309.8402 275.2374 306.0565 459450.4860 3.1485 5.0597 PRESSURE: 764150 -218.689 -173.004 -253.762 -173.004 378.437 -274.716 -253.762 -274.716 -97.3563 GPRESSURE: 764150 -312.823 -162.516 -311.198 -89.4748 340.177 -159.745 -269.447 -285.584 176.743 PRESSAVG: 764150 44.6397 -67.6299 -153.995 -67.6299 15.6054 16.9269 -153.995 16.9269 20.4249 GPRESSAVG: 764150 48.3841 -76.061 -160.717 -61.2204 17.8029 19.8761 -152.767 24.7868 15.3019 ENERGY: 764150 2930.5039 12550.0172 6525.0249 257.2309 -121271.2112 1765.1060 0.0000 0.0000 31681.2074 -65562.1207 308.5069 -65344.7571 -65326.8094 310.0828 20.7973 68.0324 459873.3731 26.8900 27.1630 PRESSURE: 764200 -231.471 -85.2446 160.764 -85.2446 -48.0899 -48.5054 160.764 -48.5054 468.343 GPRESSURE: 764200 -159.395 -110.995 91.5873 -58.1777 -5.1858 18.1725 53.4859 -101.41 436.233 PRESSAVG: 764200 18.4327 -100.008 55.5922 -100.008 96.0129 -48.9297 55.5922 -48.9297 -29.0426 GPRESSAVG: 764200 16.2143 -80.296 48.4882 -101.199 97.9847 -54.2577 56.0595 -47.6266 -19.8016 ENERGY: 764200 2917.1750 12421.2437 6533.4827 262.8899 -121269.2120 1627.2022 0.0000 0.0000 31830.6684 -65676.5500 309.9623 -65455.7892 -65448.9910 310.4573 62.9276 90.5507 460402.9773 28.4676 31.4658 PRESSURE: 764250 -176.564 92.9296 17.5282 92.9296 -6.96866 -31.1197 17.5282 -31.1197 173.135 GPRESSURE: 764250 -45.5007 54.5935 -1.93215 -78.5346 57.3773 -100.201 182.506 37.2793 30.1822 PRESSAVG: 764250 -63.0971 55.2104 -53.9249 55.2104 -126.159 15.7165 -53.9249 15.7165 -43.7753 GPRESSAVG: 764250 -61.5493 44.3921 -42.0448 49.4751 -126.343 21.7117 -56.2283 11.6649 -43.1874 ENERGY: 764250 2863.3223 12441.2916 6543.7043 262.6755 -121184.2112 1595.4644 0.0000 0.0000 31788.4303 -65689.3230 309.5510 -65466.6213 -65469.1866 310.0864 -3.4660 14.0196 460894.9993 -77.6770 -77.0266 PRESSURE: 764300 -410.513 -329.493 20.6377 -329.493 -316.44 111.616 20.6377 111.616 -169.073 GPRESSURE: 764300 -311.702 -329.473 -239.049 -106.756 -339.659 25.2397 42.2682 123.291 -205.428 PRESSAVG: 764300 -271.077 -203.068 -62.4208 -203.068 -116.27 -14.6657 -62.4208 -14.6657 -50.3872 GPRESSAVG: 764300 -269.407 -204.021 -71.0693 -192.237 -121.779 -18.8305 -58.4064 -19.6111 -55.9735 ENERGY: 764300 2930.0096 12489.2154 6453.3300 279.6988 -121041.3334 1286.2223 0.0000 0.0000 31746.7303 -65856.1270 309.1449 -65636.6398 -65626.7035 309.7273 -298.6752 -285.5964 460963.9209 -145.9115 -149.0533 PRESSURE: 764350 -138.574 127.691 271.059 127.691 -240.56 -68.4382 271.059 -68.4382 -90.2981 GPRESSURE: 764350 -116.41 100.733 324.509 24.3156 -241.745 7.51198 209.998 59.0332 -31.1545 PRESSAVG: 764350 -22.761 -41.3573 -21.6517 -41.3573 -185.389 7.67816 -21.6517 7.67816 7.60336 GPRESSAVG: 764350 -25.1543 -30.7728 -4.77805 -49.8779 -185.407 13.014 -36.0836 16.5511 7.01851 ENERGY: 764350 2931.7293 12480.5326 6494.0743 255.8417 -121190.8461 1434.7567 0.0000 0.0000 31698.2692 -65895.6423 308.6730 -65675.7261 -65666.8922 309.2012 -156.4774 -129.7697 460236.6313 -66.8489 -67.8476 LDB: TIME 367.264 LOAD: AVG 2.64324 MAX 2.76641 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.80503 LDB: TIME 367.266 LOAD: AVG 2.64324 MAX 2.69563 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.80503 PRESSURE: 764400 -105.128 -12.7315 71.3662 -12.7315 -35.0593 55.4347 71.3662 55.4347 -112.031 GPRESSURE: 764400 -155.051 62.9534 110.04 -3.10171 -12.6427 61.7184 21.7366 -134.588 -39.5782 PRESSAVG: 764400 -69.9797 -42.5538 0.18193 -42.5538 -70.8987 20.9519 0.18193 20.9519 -49.8144 GPRESSAVG: 764400 -73.4782 -53.8212 -1.60377 -44.2528 -65.3046 29.8022 20.4304 17.769 -51.0165 ENERGY: 764400 2892.2220 12431.7657 6506.2256 259.7366 -121138.0483 1433.2366 0.0000 0.0000 31724.0540 -65890.8078 308.9241 -65670.7703 -65663.9906 308.5368 -84.0726 -69.0906 459730.5019 -63.5643 -63.2664 PRESSURE: 764450 13.6276 -201.863 150.717 -201.863 368.409 277.653 150.717 277.653 -102.903 GPRESSURE: 764450 110.157 -114.829 111.438 -281.487 265.078 257.201 57.6056 63.4869 -64.8017 PRESSAVG: 764450 96.6931 -47.5102 -30.5939 -47.5102 10.1785 10.4819 -30.5939 10.4819 -22.6006 GPRESSAVG: 764450 101.489 -46.806 -45.4956 -48.1755 8.37076 11.531 -42.2317 1.51916 -16.5196 ENERGY: 764450 2827.7568 12544.7200 6498.2256 261.9659 -121112.1036 1461.9913 0.0000 0.0000 31640.4819 -65876.9621 308.1103 -65655.4430 -65654.8598 308.8752 93.0446 103.4778 459380.5717 28.0903 31.1134 PRESSURE: 764500 -186.001 9.99976 70.6943 9.99976 314.436 -122.579 70.6943 -122.579 139.628 GPRESSURE: 764500 -265.23 -116.84 74.8602 -95.3733 326.789 -70.811 34.9127 -162.947 310.94 PRESSAVG: 764500 -29.212 -20.3463 -16.7601 -20.3463 34.8446 38.2657 -16.7601 38.2657 92.3003 GPRESSAVG: 764500 -25.7663 -18.5859 -18.3474 -11.885 40.3511 25.286 -7.1745 50.9293 86.5762 TIMING: 764500 CPU: 363.405, 0.0287932/step Wall: 363.405, 0.0287932/step, 1.89955 hours remaining, 81239 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 764500 2884.4500 12696.9669 6471.1882 243.7328 -121484.6141 1749.5859 0.0000 0.0000 31706.8273 -65731.8631 308.7563 -65506.1662 -65517.3091 309.5078 89.3545 124.1662 458444.2413 32.6443 33.7204 PRESSURE: 764550 205.189 29.0493 272.365 29.0493 145.813 167.531 272.365 167.531 99.1352 GPRESSURE: 764550 194.821 9.33755 228.82 -98.3356 232.032 187.014 293.26 42.7661 132.426 PRESSAVG: 764550 -22.5746 88.5087 24.4676 88.5087 2.54002 57.2602 24.4676 57.2602 74.8546 GPRESSAVG: 764550 -27.6265 90.4192 42.6995 88.1073 0.557438 73.6283 15.4696 40.921 80.2049 ENERGY: 764550 2865.7881 12456.6492 6554.3501 256.4532 -121095.3862 1425.3094 0.0000 0.0000 31929.5949 -65607.2413 310.9256 -65382.9402 -65387.8036 310.3721 150.0458 186.4264 459566.0560 18.2734 17.7120 PRESSURE: 764600 -83.1757 -19.2147 317.223 -19.2147 30.6003 56.8874 317.223 56.8874 -233.001 GPRESSURE: 764600 -85.1555 120.755 313.386 -227.565 60.9549 18.8241 279.9 58.3242 -181.524 PRESSAVG: 764600 -210.185 -113.59 -4.7778 -113.59 -23.3361 -8.4902 -4.7778 -8.4902 -6.78115 GPRESSAVG: 764600 -213.509 -106.956 -16.877 -107.599 -28.8949 -17.292 5.50045 -10.793 -3.71433 ENERGY: 764600 2869.2249 12593.9749 6510.6633 264.6355 -121001.8350 1417.3875 0.0000 0.0000 31739.7652 -65606.1837 309.0771 -65381.2397 -65386.5365 308.9744 -95.1921 -68.5750 459772.1552 -80.1007 -82.0394 PRESSURE: 764650 -313.528 50.3994 37.9285 50.3994 183.324 -68.3005 37.9285 -68.3005 395.69 GPRESSURE: 764650 -108.579 80.3597 -167.706 42.5663 117.048 -99.7273 96.4405 -27.3692 320.044 PRESSAVG: 764650 250.214 143.134 13.7732 143.134 104.695 5.59349 13.7732 5.59349 87.418 GPRESSAVG: 764650 251.643 127.128 12.8426 146.263 108.758 -7.58122 23.6657 31.4749 76.5699 ENERGY: 764650 2987.4925 12576.1509 6438.2779 258.4913 -121316.1958 1620.0137 0.0000 0.0000 31854.2897 -65581.4798 310.1923 -65356.3859 -65360.5085 309.7385 88.4953 109.5045 460044.1312 147.4422 145.6568 PRESSURE: 764700 183.65 100.092 6.90077 100.092 -312.414 163.788 6.90077 163.788 -425.33 GPRESSURE: 764700 191.378 148.418 -34.4532 -14.3058 -369.003 171.805 6.42095 187.654 -298.303 PRESSAVG: 764700 -137.781 -27.7301 51.6814 -27.7301 -102.173 -47.2636 51.6814 -47.2636 -94.5531 GPRESSAVG: 764700 -140.83 -23.8035 39.6289 -39.0204 -101.695 -32.1081 40.1092 -57.9891 -94.1148 ENERGY: 764700 2915.4503 12504.1676 6507.4719 284.8162 -120814.8081 1145.0309 0.0000 0.0000 31971.1864 -65486.6849 311.3306 -65263.6819 -65260.4704 310.4516 -184.6978 -158.6427 460184.7477 -111.5023 -112.2132 PRESSURE: 764750 116.967 412.898 168.352 412.898 -236.825 65.3806 168.352 65.3806 185.044 GPRESSURE: 764750 77.2189 281.051 135.434 455.118 -167.706 -14.5855 131.689 -62.417 278.54 PRESSAVG: 764750 28.4955 146.905 -112.097 146.905 -69.6937 43.0703 -112.097 43.0703 -34.0905 GPRESSAVG: 764750 24.9322 146.451 -111.248 160.998 -72.102 38.7384 -98.0092 40.4324 -32.0211 ENERGY: 764750 2940.6636 12607.3323 6564.7504 265.9517 -121282.8566 1581.7858 0.0000 0.0000 31818.8211 -65503.5517 309.8469 -65276.5873 -65288.8218 310.2721 21.7287 62.6842 458733.9217 -25.0962 -26.3970 PRESSURE: 764800 -173.235 -24.303 -208.463 -24.303 -39.9986 -180.484 -208.463 -180.484 -387.287 GPRESSURE: 764800 -131.916 -41.8679 -197.517 -60.9581 -15.4796 -247.219 -162.477 -223.799 -369.171 PRESSAVG: 764800 8.86575 65.4295 -34.7614 65.4295 88.95 -95.3642 -34.7614 -95.3642 81.1992 GPRESSAVG: 764800 11.5016 71.0207 -29.4814 52.0145 94.1116 -84.759 -34.9082 -100.312 75.2233 ENERGY: 764800 2954.3480 12567.9109 6553.6366 254.0291 -121090.8700 1401.7796 0.0000 0.0000 31965.5013 -65393.6644 311.2753 -65166.9380 -65177.9592 310.7327 -200.1736 -172.1890 458616.5379 59.6716 60.2788 PRESSURE: 764850 -242.035 -199.427 54.3056 -199.427 -124.84 -292.695 54.3056 -292.695 111.173 GPRESSURE: 764850 -200.476 -87.5161 20.4725 -91.867 -163.072 -336.638 35.0302 -58.4826 234.519 PRESSAVG: 764850 -27.3532 101.83 12.512 101.83 -22.9088 -12.4572 12.512 -12.4572 32.869 GPRESSAVG: 764850 -27.8186 105.062 16.8708 104.592 -20.5309 -19.0046 1.1775 2.91099 30.7443 ENERGY: 764850 2877.2456 12672.3524 6541.8288 242.4640 -120838.9559 1280.5586 0.0000 0.0000 31691.5469 -65532.9596 308.6075 -65307.7114 -65310.5177 310.3698 -85.2343 -43.0097 458925.0353 -5.7977 -5.8684 PRESSURE: 764900 -254.639 -196.001 166.404 -196.001 198.595 -95.0119 166.404 -95.0119 232.018 GPRESSURE: 764900 -211.899 -9.98136 93.344 -246.781 282.453 -97.6254 133.83 -177.383 186.811 PRESSAVG: 764900 -33.411 -2.8164 38.2391 -2.8164 70.0814 -137.449 38.2391 -137.449 27.9042 GPRESSAVG: 764900 -36.8159 4.7563 39.2877 -9.67995 66.8801 -137.004 43.582 -128.249 30.2647 ENERGY: 764900 2862.9003 12529.7549 6571.3762 268.2699 -120625.1751 1155.2437 0.0000 0.0000 31787.1420 -65450.4882 309.5384 -65227.6245 -65227.9631 309.4377 58.6579 85.7884 458472.1889 21.5249 20.1096 PRESSURE: 764950 198.071 579.592 640.399 579.592 -187.798 33.1964 640.399 33.1964 60.2587 GPRESSURE: 764950 247.248 591.483 642.825 615.961 -279.962 -8.51953 246.761 -28.3444 158.732 PRESSAVG: 764950 -152.41 112.731 160.654 112.731 44.5204 39.5749 160.654 39.5749 62.6112 GPRESSAVG: 764950 -148.938 110.273 147.197 113.124 46.6597 52.069 155.331 28.7599 57.7855 ENERGY: 764950 2887.7499 12598.4128 6508.0233 267.6657 -120779.6909 1331.6416 0.0000 0.0000 31831.9159 -65354.2817 309.9744 -65131.1461 -65132.8333 310.2582 23.5107 42.0063 459316.7657 -15.0929 -14.8308 WRITING COORDINATES TO DCD FILE AT STEP 765000 WRITING COORDINATES TO RESTART FILE AT STEP 765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 765000 -348.84 377.95 -104.573 377.95 33.117 -35.53 -104.573 -35.53 215.816 GPRESSURE: 765000 -317.399 313.188 -104.091 349.477 93.5062 48.7001 108.436 -181.471 230.354 PRESSAVG: 765000 126.881 112.949 36.8769 112.949 -119.82 -0.868347 36.8769 -0.868347 45.2465 GPRESSAVG: 765000 129.006 110.352 56.0011 108.362 -121.545 -14.161 37.9262 0.250988 50.0649 TIMING: 765000 CPU: 377.733, 0.0286547/step Wall: 377.733, 0.0286547/step, 1.88644 hours remaining, 81397 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 765000 2931.3763 12570.6520 6528.3897 267.5604 -121058.4273 1463.7399 0.0000 0.0000 31810.0211 -65486.6878 309.7612 -65265.1716 -65258.6788 309.6412 -33.3024 2.1537 458579.1868 17.4359 19.1753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 765000 PRESSURE: 765050 27.8844 229.418 207.676 229.418 -190.42 -147.517 207.676 -147.517 318.448 GPRESSURE: 765050 141.652 239.49 157.651 253.295 -87.1924 -67.7862 44.7971 -416.657 192.679 PRESSAVG: 765050 -204.576 162.698 82.0639 162.698 25.0616 -110.003 82.0639 -110.003 -35.1495 GPRESSAVG: 765050 -200.733 164.081 70.3183 156.69 19.6928 -104.967 88.6591 -113.7 -37.5526 ENERGY: 765050 2889.5631 12429.4645 6573.6638 278.7409 -121105.8510 1373.7410 0.0000 0.0000 32108.4572 -65452.2205 312.6674 -65232.2075 -65223.8249 310.5277 51.9708 82.3795 458301.8207 -71.5546 -72.8642 PRESSURE: 765100 146.145 -116.535 220.135 -116.535 -154.955 35.2317 220.135 35.2317 -187.02 GPRESSURE: 765100 196.802 -77.2209 219.317 157.135 -112.33 -6.80052 169.812 58.9868 -208.199 PRESSAVG: 765100 -17.2991 9.25129 93.0695 9.25129 129.867 -18.7902 93.0695 -18.7902 6.66716 GPRESSAVG: 765100 -18.6457 10.0457 85.5115 24.4786 134.069 -17.8908 84.7783 -24.0463 6.55216 ENERGY: 765100 2895.9694 12436.9793 6570.3276 277.4985 -121063.9780 1511.2607 0.0000 0.0000 31875.5301 -65496.4124 310.3991 -65276.5817 -65268.2352 310.0116 -65.2768 -41.2425 458609.2879 39.7450 40.6584 PRESSURE: 765150 -115.283 93.4775 -25.8861 93.4775 85.5786 -131.235 -25.8861 -131.235 0.735729 GPRESSURE: 765150 -2.50177 11.6586 162.543 128.483 143.25 -221.499 -102.559 -164.372 -61.0592 PRESSAVG: 765150 32.7087 86.5575 131.693 86.5575 17.0006 27.2665 131.693 27.2665 -43.8705 GPRESSAVG: 765150 33.1429 97.56 136.405 68.1201 15.7018 20.4659 131.785 35.1708 -42.1117 ENERGY: 765150 2823.3193 12546.9875 6544.2642 278.9079 -120857.2148 1350.2610 0.0000 0.0000 32025.1617 -65288.3132 311.8562 -65070.8850 -65054.8997 310.1117 -9.6563 26.5629 459204.4338 1.9463 2.2443 PRESSURE: 765200 -81.2661 -41.3092 -105.135 -41.3092 20.9636 13.6024 -105.135 13.6024 241.897 GPRESSURE: 765200 -69.0729 -59.2256 -241.484 24.6497 84.9659 -97.8967 13.2057 46.8529 254.51 PRESSAVG: 765200 -88.7882 6.759 108.058 6.759 63.8617 80.5028 108.058 80.5028 74.976 GPRESSAVG: 765200 -84.1242 -8.05356 117.635 12.6235 58.6929 81.8227 118.054 70.4094 76.327 ENERGY: 765200 2992.7094 12554.1869 6498.4741 245.8561 -120867.4729 1285.4635 0.0000 0.0000 32085.4738 -65205.3092 312.4435 -64986.3865 -64972.3039 310.9276 60.5316 90.1344 459171.0706 16.6832 16.9652 PRESSURE: 765250 48.7785 22.0944 -299.467 22.0944 516.533 48.2538 -299.467 48.2538 295.102 GPRESSURE: 765250 158.24 21.3546 -289.587 -65.8944 525.628 -37.74 -255.653 69.4512 293.186 PRESSAVG: 765250 -31.6954 68.4706 75.1487 68.4706 73.9857 -6.09029 75.1487 -6.09029 20.8468 GPRESSAVG: 765250 -23.9495 73.9901 81.7605 80.4001 74.8592 -11.9415 77.6423 3.39114 13.8632 ENERGY: 765250 2904.7161 12555.8152 6547.4786 256.1173 -121025.7012 1504.7730 0.0000 0.0000 32125.6087 -65131.1923 312.8344 -64909.8295 -64903.8772 312.2340 286.8046 325.6850 459286.7539 21.0457 21.5910 PRESSURE: 765300 35.807 97.4904 -206.775 97.4904 226.881 -168.183 -206.775 -168.183 297.501 GPRESSURE: 765300 -50.847 129.997 -126.563 157.562 212.137 -198.481 -103.401 -208.246 475.626 PRESSAVG: 765300 -34.9439 -66.9898 92.1365 -66.9898 6.2854 -82.9968 92.1365 -82.9968 -24.3963 GPRESSAVG: 765300 -41.5351 -70.1733 104.81 -79.4324 7.06726 -78.3419 78.3584 -96.22 -20.5383 ENERGY: 765300 2882.1980 12504.9689 6540.5941 285.5084 -121038.4103 1585.3750 0.0000 0.0000 32193.5592 -65046.2067 313.4961 -64819.8796 -64829.7371 312.3610 186.7296 212.3053 458835.1690 -17.6849 -18.3354 PRESSURE: 765350 -156.511 7.66977 -240.747 7.66977 -445.956 -169.435 -240.747 -169.435 263.433 GPRESSURE: 765350 -115.511 -177.494 -212.645 34.0748 -313.235 -39.0951 -293.226 -209.155 215.55 PRESSAVG: 765350 -78.136 48.8789 3.51544 48.8789 66.3785 -27.048 3.51544 -27.048 148.095 GPRESSAVG: 765350 -73.3797 41.6099 -5.44043 63.7939 62.3446 -31.7948 16.4686 -25.0447 145.798 ENERGY: 765350 3015.0878 12560.8176 6519.9375 282.6002 -120984.2382 1562.2108 0.0000 0.0000 31931.3416 -65112.2427 310.9426 -64883.6230 -64899.3562 312.5785 -113.0114 -71.0654 459521.1218 45.4459 44.9210 PRESSURE: 765400 -148.913 389.607 61.9904 389.607 170.011 -310.439 61.9904 -310.439 132.102 GPRESSURE: 765400 -208.651 293.27 213.163 281.517 263.398 -179.587 -23.6 -282.129 179.021 PRESSAVG: 765400 -114.149 97.3119 31.7685 97.3119 108.437 -17.9429 31.7685 -17.9429 -50.4817 GPRESSAVG: 765400 -111.425 100.636 40.0452 88.5469 106.105 -14.7605 27.3224 -17.6191 -57.1342 ENERGY: 765400 2871.2390 12544.2071 6492.1489 253.7491 -121108.9171 1625.4287 0.0000 0.0000 32114.6684 -65207.4758 312.7278 -64987.4143 -64971.7867 311.8365 51.0665 77.9226 459806.9660 -18.7313 -20.8180 PRESSURE: 765450 134.612 22.3914 -295.811 22.3914 -214.172 13.2292 -295.811 13.2292 -822.213 GPRESSURE: 765450 149.852 146.571 -280.647 6.07623 -246.889 -90.6301 -55.9674 92.3067 -713.591 PRESSAVG: 765450 188.527 -51.7397 -50.1992 -51.7397 46.8954 89.162 -50.1992 89.162 50.7363 GPRESSAVG: 765450 192.529 -50.2246 -56.9291 -43.3292 43.8419 88.7422 -48.4073 90.3388 53.3403 ENERGY: 765450 2840.9691 12624.7423 6547.3296 264.3816 -120706.5384 1304.6345 0.0000 0.0000 31884.6384 -65239.8428 310.4878 -65017.6420 -65013.5493 310.8835 -300.5911 -270.2092 459814.9449 95.3863 96.5706 PRESSURE: 765500 150.692 -323.997 300.813 -323.997 78.5497 105.91 300.813 105.91 489.679 GPRESSURE: 765500 270.598 -269.895 107.608 -364.462 57.3022 177.837 169.829 -30.6381 522.651 PRESSAVG: 765500 -96.3582 20.7695 9.96898 20.7695 -32.928 -2.27213 9.96898 -2.27213 -87.137 GPRESSAVG: 765500 -98.139 26.4615 -0.653193 16.7603 -27.0635 -5.36276 13.717 -3.36922 -80.8496 TIMING: 765500 CPU: 392.052, 0.0286391/step Wall: 392.052, 0.0286391/step, 1.88143 hours remaining, 81248 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 765500 2877.3914 12580.5821 6548.7685 251.6712 -120968.4904 1513.2766 0.0000 0.0000 31924.3525 -65272.4482 310.8746 -65048.5206 -65053.6283 310.6925 239.6403 283.5172 459289.4845 -72.1411 -68.6840 PRESSURE: 765550 188.299 85.8838 180.727 85.8838 -229.25 -139.078 180.727 -139.078 -483.253 GPRESSURE: 765550 199.942 -94.8334 180.575 91.7068 -147.299 -15.5037 26.3084 -232.385 -528.441 PRESSAVG: 765550 250.926 -22.5866 87.7542 -22.5866 -9.62589 67.408 87.7542 67.408 -1.53776 GPRESSAVG: 765550 244.469 -28.2979 90.2354 -20.5616 -11.8117 63.8237 70.8977 66.2503 0.0782627 ENERGY: 765550 2926.2156 12445.6002 6563.0077 268.0964 -120845.0131 1383.2251 0.0000 0.0000 31995.0152 -65263.8529 311.5627 -65043.6039 -65033.1146 312.1124 -174.7344 -158.5992 459239.4139 79.9209 77.5786 PRESSURE: 765600 351.266 -88.5792 -42.2895 -88.5792 293.247 67.1621 -42.2895 67.1621 -11.8424 GPRESSURE: 765600 301.643 -126.079 -4.94349 -71.8481 376.073 115.69 -13.7839 -34.3671 -8.61507 PRESSAVG: 765600 -4.45489 41.79 -148.704 41.79 -17.7836 -7.08083 -148.704 -7.08083 12.0871 GPRESSAVG: 765600 -7.19832 41.8121 -152.755 36.9711 -16.1572 1.38165 -135.825 -12.2536 3.19719 ENERGY: 765600 2816.4513 12563.6045 6554.8228 250.7498 -120660.1441 1317.4650 0.0000 0.0000 31854.6370 -65302.4137 310.1957 -65079.8481 -65081.1753 310.7470 210.8900 223.0338 459049.1929 -3.3838 -6.7194 PRESSURE: 765650 -522.28 271.085 352.025 271.085 -386.289 -243.051 352.025 -243.051 -236.518 GPRESSURE: 765650 -456.029 308.154 337.934 390.051 -382.757 -243.971 233.661 -249.355 -182.058 PRESSAVG: 765650 68.7113 -12.5507 27.9108 -12.5507 -36.9334 22.5729 27.9108 22.5729 -7.29326 GPRESSAVG: 765650 70.8658 -12.4018 30.2798 3.51923 -43.5243 15.6373 28.2496 33.9868 1.18693 ENERGY: 765650 2853.6247 12666.9012 6502.5261 267.8965 -120665.7189 1252.7637 0.0000 0.0000 31761.4021 -65360.6045 309.2878 -65136.1420 -65144.5189 310.9642 -381.6955 -340.2815 458604.5685 8.1615 9.5095 PRESSURE: 765700 159.034 -213.977 56.668 -213.977 -451.678 -41.2767 56.668 -41.2767 -239.894 GPRESSURE: 765700 83.339 -226.765 24.0555 -228.843 -394.487 85.2994 162.538 -149.99 -200.839 PRESSAVG: 765700 40.7311 8.41072 39.7435 8.41072 18.7048 -116.469 39.7435 -116.469 78.3888 GPRESSAVG: 765700 44.5389 16.6787 42.3308 -3.1183 23.2455 -103.713 45.5474 -120.104 69.4788 ENERGY: 765700 2862.6553 12523.5391 6563.4485 281.0469 -120884.8752 1307.4028 0.0000 0.0000 31840.6683 -65506.1144 310.0597 -65285.5436 -65279.0311 310.1641 -177.5127 -170.6624 458805.7321 45.9416 45.7544 PRESSURE: 765750 181.667 -68.8008 36.6301 -68.8008 128.905 -58.4451 36.6301 -58.4451 -37.7604 GPRESSURE: 765750 190.821 -15.8802 -11.1 -106.807 118.963 -87.1454 171.998 -112.126 -7.28042 PRESSAVG: 765750 84.1922 -62.9389 88.9823 -62.9389 -49.6786 -25.116 88.9823 -25.116 -30.6172 GPRESSAVG: 765750 79.5893 -71.5124 95.1555 -63.2273 -46.1155 -33.63 88.6323 -37.493 -30.7222 ENERGY: 765750 2800.0683 12479.1699 6484.0900 257.0279 -120848.3102 1506.1823 0.0000 0.0000 31890.1707 -65431.6010 310.5417 -65209.1549 -65211.1177 309.7731 90.9374 100.8343 458795.2014 1.2988 0.9172 PRESSURE: 765800 111.419 -108.463 -104.497 -108.463 -112.909 -385.348 -104.497 -385.348 -32.0895 GPRESSURE: 765800 180.289 -25.2155 -138.418 -11.9932 -150.757 -318.089 -7.83142 -270.766 27.7295 PRESSAVG: 765800 100.351 -42.6743 -8.34733 -42.6743 -64.7791 -35.3586 -8.34733 -35.3586 36.7621 GPRESSAVG: 765800 100.751 -35.7273 6.43889 -33.6518 -71.6474 -44.0326 -18.2878 -13.4501 32.269 ENERGY: 765800 2870.4769 12433.2531 6601.5331 271.4567 -120714.3444 1229.3544 0.0000 0.0000 31854.2032 -65454.0669 310.1915 -65237.9269 -65216.8204 309.8616 -11.1932 19.0874 459243.4170 24.1113 20.4575 PRESSURE: 765850 -156.133 66.8126 254.434 66.8126 -95.6553 -219.322 254.434 -219.322 -390.715 GPRESSURE: 765850 -80.3202 79.4162 110.155 -47.005 -133.079 -116.219 394.993 -329.111 -405.735 PRESSAVG: 765850 -20.9375 121.163 13.3209 121.163 -135.947 -99.822 13.3209 -99.822 -23.1649 GPRESSAVG: 765850 -24.9882 113.875 3.80826 108.175 -135.723 -98.1185 20.3945 -101.312 -17.8005 ENERGY: 765850 2915.4031 12511.2576 6562.6747 274.9837 -120369.4686 1088.1563 0.0000 0.0000 31672.6907 -65344.3025 308.4239 -65122.5147 -65126.0928 310.1225 -214.1677 -206.3781 459651.5827 -60.0166 -59.5038 PRESSURE: 765900 3.18987 138.3 465.633 138.3 -279.707 -266.601 465.633 -266.601 -311.516 GPRESSURE: 765900 76.8044 218.745 410.308 193.003 -211.221 -202.732 439.184 -116.956 -361.569 PRESSAVG: 765900 18.0241 13.745 46.8974 13.745 -163.421 -52.1374 46.8974 -52.1374 -52.2027 GPRESSAVG: 765900 20.4586 13.3216 46.5659 24.7888 -166.276 -40.0646 41.1091 -50.442 -57.7332 ENERGY: 765900 2877.0836 12495.8517 6542.7070 251.2072 -120756.8434 1294.8573 0.0000 0.0000 31965.5695 -65329.5671 311.2759 -65105.8404 -65117.0539 310.0187 -196.0110 -165.3285 459245.0865 -65.8664 -67.8503 PRESSURE: 765950 138.524 -202.587 427.066 -202.587 103.901 -23.3302 427.066 -23.3302 211.24 GPRESSURE: 765950 203.579 -202.111 334.313 -190.047 69.7728 -16.9634 401.599 -74.3104 292.014 PRESSAVG: 765950 16.9564 131.79 137.931 131.79 33.0971 87.2554 137.931 87.2554 -49.9401 GPRESSAVG: 765950 14.883 137.812 138.454 132.389 36.038 72.5151 133.085 89.6738 -42.3596 ENERGY: 765950 2789.7946 12436.2329 6610.6177 282.4985 -120865.5611 1472.5837 0.0000 0.0000 31920.4044 -65353.4292 310.8361 -65132.4776 -65131.0950 311.0574 151.2213 188.4553 458871.4424 0.0378 2.8538 PRESSURE: 766000 27.6792 -91.3175 256.43 -91.3175 -646.574 198.619 256.43 198.619 -153.107 GPRESSURE: 766000 45.4603 -93.7033 205.365 -83.2545 -421.2 220.78 287.123 180.025 -304.241 PRESSAVG: 766000 115.264 44.6063 145.356 44.6063 132.65 53.8119 145.356 53.8119 59.338 GPRESSAVG: 766000 116.902 28.6694 143.094 43.6275 128.054 50.7429 143.73 46.4446 60.7068 TIMING: 766000 CPU: 406.326, 0.0285467/step Wall: 406.326, 0.0285467/step, 1.8714 hours remaining, 81342 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 766000 2880.3670 12374.7102 6584.0328 265.9809 -120643.0715 1275.9396 0.0000 0.0000 31915.0237 -65347.0175 310.7837 -65125.8611 -65125.0453 311.2766 -257.3342 -226.6605 458785.3219 102.4176 101.8876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 766000 WRITING COORDINATES TO DCD FILE AT STEP 766000 WRITING COORDINATES TO RESTART FILE AT STEP 766000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 766000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 766050 -350.953 47.415 293.63 47.415 -129.353 -51.0691 293.63 -51.0691 -81.3753 GPRESSURE: 766050 -379.383 234.261 201.177 93.595 -108.116 -61.1019 219.511 -91.4288 -83.0117 PRESSAVG: 766050 -24.2181 -89.1717 43.8037 -89.1717 -21.6791 10.6174 43.8037 10.6174 51.4199 GPRESSAVG: 766050 -26.0217 -74.4771 42.9603 -77.282 -11.1916 14.5301 49.0364 11.6127 38.1886 ENERGY: 766050 2888.0330 12505.0649 6521.9632 264.1178 -120747.9853 1333.4488 0.0000 0.0000 32057.6399 -65177.7178 312.1725 -64958.7604 -64953.2915 310.7728 -187.2273 -190.1702 459469.3083 1.8409 0.3251 PRESSURE: 766100 -120.462 81.6258 -34.2665 81.6258 -64.4139 21.9458 -34.2665 21.9458 80.1455 GPRESSURE: 766100 -66.6346 35.9795 -46.2809 46.5628 -102.136 -98.6944 161.561 60.0988 169.61 PRESSAVG: 766100 -150.29 61.2608 0.00796747 61.2608 -109.168 -74.1549 0.00796746 -74.1549 8.91277 GPRESSAVG: 766100 -144.898 56.0767 1.59151 56.9115 -121.777 -81.7965 6.52677 -64.1302 12.5842 ENERGY: 766100 2868.8574 12423.7530 6535.1330 245.7247 -120539.3588 1278.1740 0.0000 0.0000 32068.2881 -65119.4287 312.2762 -64897.6292 -64902.5201 311.1474 -34.9101 0.2801 459839.1953 -83.5149 -84.6969 PRESSURE: 766150 7.65567 144.718 136.289 144.718 195.902 15.3008 136.289 15.3008 221.786 GPRESSURE: 766150 25.3497 151.176 46.3041 177.561 317.579 69.0122 187.467 -101.82 154.455 PRESSAVG: 766150 7.88353 -79.4989 -39.8528 -79.4989 32.1082 59.1676 -39.8528 59.1676 107.786 GPRESSAVG: 766150 7.04472 -70.4891 -39.2533 -76.0991 30.7315 58.47 -32.7796 54.9106 111.539 ENERGY: 766150 2892.4769 12458.4185 6535.0722 256.2072 -120537.3250 1247.5828 0.0000 0.0000 32087.2639 -65060.3035 312.4610 -64838.1386 -64840.5551 312.0040 141.7814 165.7945 459726.5203 49.2594 49.7717 PRESSURE: 766200 -227.488 -296.118 283.197 -296.118 186.72 69.693 283.197 69.693 -254.156 GPRESSURE: 766200 -128.875 -500.659 398.875 -215.728 103.843 135.261 231.86 -6.2111 -214.803 PRESSAVG: 766200 17.1011 47.7079 105.099 47.7079 17.1596 -13.4591 105.099 -13.4591 -24.3494 GPRESSAVG: 766200 19.4108 40.5209 101.721 37.7977 18.7354 -9.49482 93.5267 -19.7599 -27.9377 ENERGY: 766200 2905.2672 12497.1033 6569.2098 255.4272 -120780.5835 1532.1041 0.0000 0.0000 31893.9536 -65127.5184 310.5785 -64908.3036 -64896.2558 311.0737 -98.3082 -79.9450 459012.1054 3.3037 3.4028 PRESSURE: 766250 343.725 -76.9141 -41.7081 -76.9141 -188.615 111.596 -41.7081 111.596 -219.722 GPRESSURE: 766250 301.64 -35.2449 -31.0217 -94.0105 -219.308 32.6354 -22.1132 213.133 -88.0022 PRESSAVG: 766250 134.661 -41.8444 45.3542 -41.8444 -21.6595 -76.9003 45.3542 -76.9003 21.2774 GPRESSAVG: 766250 135.361 -50.3033 45.4774 -32.3801 -35.4414 -69.817 49.4793 -71.0592 28.6877 ENERGY: 766250 2882.8607 12563.5444 6531.6483 264.0548 -120831.7895 1471.0935 0.0000 0.0000 31922.9090 -65195.6788 310.8605 -64966.9440 -64987.7202 312.0208 -21.5373 -1.8901 459141.5781 44.7598 42.8692 PRESSURE: 766300 -30.1938 -123.398 -75.776 -123.398 -605.965 -152 -75.776 -152 -541.354 GPRESSURE: 766300 -64.8347 -147.593 -204.789 -32.1971 -535.129 -170.593 6.60311 -173.176 -473.507 PRESSAVG: 766300 68.0294 82.9929 -53.3524 82.9929 -38.7389 23.4956 -53.3524 23.4956 23.7761 GPRESSAVG: 766300 51.7372 88.4691 -50.3852 77.8 -23.9603 16.0582 -66.4875 25.5199 24.2346 ENERGY: 766300 2958.0627 12551.5847 6548.2993 281.4145 -120515.7875 1269.4209 0.0000 0.0000 31823.6631 -65083.3423 309.8941 -64860.2379 -64864.5759 311.0897 -392.5043 -357.8236 459126.9080 17.6889 17.3372 PRESSURE: 766350 -70.2122 380.782 56.1269 380.782 -413.019 -174.512 56.1269 -174.512 -66.9442 GPRESSURE: 766350 11.3298 238.125 132.654 351.443 -334.002 -218.573 -2.0826 -54.3499 -146.741 PRESSAVG: 766350 40.9422 41.5243 97.8108 41.5243 -13.854 58.3616 97.8108 58.3616 4.488 GPRESSAVG: 766350 50.2664 47.3336 87.66 49.2343 -24.3366 63.6164 101.596 46.3097 4.12259 ENERGY: 766350 2887.2009 12512.7586 6544.9352 249.9013 -120643.1787 1213.2794 0.0000 0.0000 32125.4328 -65109.6706 312.8327 -64889.0042 -64883.1712 311.6253 -183.3917 -156.4711 458651.2320 10.5254 10.0175 PRESSURE: 766400 362.455 -106.404 141.786 -106.404 -26.5024 -85.5298 141.786 -85.5298 -540.587 GPRESSURE: 766400 304.986 -37.4455 59.2132 -14.5341 56.3311 -182.453 148.1 -90.166 -503.031 PRESSAVG: 766400 114.443 54.6151 -50.3144 54.6151 26.7356 8.08034 -50.3144 8.08034 -41.077 GPRESSAVG: 766400 120.089 51.9372 -50.3964 57.289 25.3539 3.88957 -45.3655 9.68955 -40.4372 ENERGY: 766400 2904.2505 12538.0240 6553.4226 253.3742 -121054.8118 1521.1609 0.0000 0.0000 32022.1265 -65262.4532 311.8267 -65036.8613 -65046.0297 312.3045 -68.2117 -47.2380 458792.8892 33.3672 35.0017 PRESSURE: 766450 -14.4747 -185.866 -89.9096 -185.866 68.0937 -205.8 -89.9096 -205.8 252.438 GPRESSURE: 766450 18.9584 -155.905 -36.0299 -204.002 102.548 -142.368 -109.336 -215.236 262.368 PRESSAVG: 766450 12.1219 -26.1289 -20.3728 -26.1289 192.979 -76.9358 -20.3728 -76.9358 -80.7665 GPRESSAVG: 766450 12.319 -23.8179 -16.4927 -20.1494 192.208 -75.4142 -16.9999 -73.2317 -79.6402 ENERGY: 766450 2919.0359 12579.5065 6543.9600 259.2720 -120766.4780 1374.2902 0.0000 0.0000 31832.0096 -65258.4038 309.9753 -65031.8642 -65044.0487 311.9109 102.0188 127.9581 458573.9985 41.4447 41.6288 PRESSURE: 766500 206.481 107.378 184.476 107.378 326.395 33.6625 184.476 33.6625 -15.9761 GPRESSURE: 766500 323.953 109.308 185.851 161.777 315.987 77.5983 157.428 76.3881 5.72712 PRESSAVG: 766500 -15.7793 0.747908 65.952 0.747908 -49.5324 32.419 65.952 32.419 -75.7582 GPRESSAVG: 766500 -14.9494 -3.99652 69.0199 -4.05796 -41.379 31.0086 64.0364 30.9446 -74.2634 TIMING: 766500 CPU: 420.687, 0.0287225/step Wall: 420.687, 0.0287225/step, 1.87893 hours remaining, 81231 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 766500 2938.0571 12622.3652 6539.5738 265.1133 -120845.8804 1281.3429 0.0000 0.0000 31906.4617 -65292.9664 310.7003 -65066.7154 -65078.0634 310.9065 172.3000 215.2224 458607.0999 -47.0233 -43.5306 PRESSURE: 766550 449.218 300.962 138.289 300.962 -361.435 19.9865 138.289 19.9865 9.4568 GPRESSURE: 766550 367.499 261.034 135.099 288.638 -276.8 201.038 103.4 133.16 48.4299 PRESSAVG: 766550 49.736 95.1908 37.4192 95.1908 31.7805 -110.401 37.4192 -110.401 26.4538 GPRESSAVG: 766550 53.0905 102.321 35.1068 91.1942 29.3022 -110.525 40.5659 -109.025 32.7712 ENERGY: 766550 2844.9712 12381.9825 6522.1188 268.4480 -120756.7934 1263.0590 0.0000 0.0000 32046.5037 -65429.7102 312.0641 -65210.2313 -65198.0797 311.0442 32.4132 46.3763 458184.0571 35.9901 38.3880 PRESSURE: 766600 111.516 31.2094 -218.471 31.2094 -102.766 9.3476 -218.471 9.3476 353.478 GPRESSURE: 766600 75.7206 69.7682 26.9868 39.7861 -101.428 36.0263 -218.08 -52.5897 418.777 PRESSAVG: 766600 194.504 -31.0062 31.4687 -31.0062 -184.659 129.694 31.4687 129.694 92.2548 GPRESSAVG: 766600 187.309 -28.1243 34.2893 -26.8232 -178.09 123.089 41.2246 116.488 94.1955 ENERGY: 766600 2811.8309 12387.7165 6587.3331 276.4817 -121045.2461 1590.1820 0.0000 0.0000 31989.5765 -65402.1253 311.5097 -65184.2537 -65168.7766 310.7795 120.7426 131.0234 458166.9371 34.0331 34.4714 PRESSURE: 766650 60.0095 220.625 24.0811 220.625 -81.9616 -19.3093 24.0811 -19.3093 -146.561 GPRESSURE: 766650 105.83 324.32 27.0584 154.168 -118.24 25.4518 -63.5125 31.389 -58.0134 PRESSAVG: 766650 210.971 67.5705 118.922 67.5705 -104.931 2.39299 118.922 2.39299 -100.387 GPRESSAVG: 766650 212.079 66.6669 121.936 60.4223 -110.821 0.854514 109.84 6.34203 -101.306 ENERGY: 766650 2888.4243 12299.8086 6539.6139 263.7631 -120803.1986 1366.9126 0.0000 0.0000 31895.3615 -65549.3146 310.5923 -65329.1104 -65323.5720 309.7354 -56.1711 -23.4745 458161.7050 1.8845 -0.0162 PRESSURE: 766700 60.3712 -53.5904 -234.216 -53.5904 -198.045 -26.0028 -234.216 -26.0028 144.311 GPRESSURE: 766700 120.873 -100.684 -271.252 51.5395 -182.524 -187.863 -157.515 60.0889 96.6997 PRESSAVG: 766700 307.413 82.8529 -76.5612 82.8529 149.638 -19.0316 -76.5612 -19.0316 30.0464 GPRESSAVG: 766700 308.248 81.0702 -79.8405 94.0304 156.309 -19.0395 -74.7463 -9.57214 29.7159 ENERGY: 766700 2929.3536 12491.6072 6490.4745 241.7476 -120777.8884 1475.2066 0.0000 0.0000 31733.5245 -65415.9744 309.0163 -65192.3472 -65201.3761 310.2812 2.2124 11.6829 457916.9660 162.3658 164.7574 PRESSURE: 766750 -274.708 206.176 -65.5053 206.176 28.3408 -209.685 -65.5053 -209.685 -551.082 GPRESSURE: 766750 -278.757 143.184 -94.0543 241.674 -48.8361 -240.305 -81.8433 -109.809 -442.403 PRESSAVG: 766750 -87.0387 84.444 -3.04102 84.444 22.1582 -117.748 -3.04102 -117.748 -51.9365 GPRESSAVG: 766750 -79.2525 85.1365 -4.32024 69.8627 14.7647 -122.641 -0.613267 -122.098 -60.1745 ENERGY: 766750 2944.2296 12449.1121 6554.7690 267.3031 -120789.4113 1340.8280 0.0000 0.0000 31824.3038 -65408.8657 309.9003 -65187.8611 -65185.4209 309.8911 -265.8164 -256.6655 459076.9393 -38.9390 -41.5541 PRESSURE: 766800 125.588 -25.828 114.872 -25.828 -367.705 -4.41015 114.872 -4.41015 220.767 GPRESSURE: 766800 218.389 40.7605 86.6297 -29.0113 -240.031 -33.0507 165.67 113.199 109.858 PRESSAVG: 766800 241.831 132.369 -52.1204 132.369 102.359 -57.7723 -52.1204 -57.7723 -53.9935 GPRESSAVG: 766800 240.633 130.606 -53.8676 139.007 101.441 -49.7708 -40.6812 -50.0955 -49.8049 ENERGY: 766800 2901.7018 12464.6376 6492.0574 270.1796 -120977.1987 1531.4173 0.0000 0.0000 31825.3934 -65491.8116 309.9109 -65268.1673 -65275.1117 310.5104 -7.1169 29.4052 458484.7400 96.7322 97.4231 PRESSURE: 766850 639.97 -189.486 156.145 -189.486 106.221 252.334 156.145 252.334 89.7684 GPRESSURE: 766850 590.68 -116.547 140.299 -84.6933 191.743 240.353 156.595 238.109 130.206 PRESSAVG: 766850 389.585 -103.664 -46.3875 -103.664 -21.2763 -77.3989 -46.3875 -77.3989 38.1875 GPRESSAVG: 766850 391.778 -103.995 -46.9384 -93.799 -25.1541 -80.4326 -56.589 -79.1138 39.7408 ENERGY: 766850 2818.3688 12436.7329 6542.7144 280.4199 -120886.9071 1454.6519 0.0000 0.0000 31748.0981 -65605.9211 309.1582 -65381.2985 -65393.4526 310.0363 278.6531 304.2095 458091.2639 135.4988 135.4550 PRESSURE: 766900 -68.0914 -130.969 -427.464 -130.969 -144.639 41.9754 -427.464 41.9754 76.182 GPRESSURE: 766900 -9.00342 -136.57 -377.455 -134.746 -215.514 16.7272 -522.609 111.301 137.082 PRESSAVG: 766900 -26.4752 -5.61111 -96.5444 -5.61111 5.23573 136.938 -96.5444 136.938 -66.2679 GPRESSAVG: 766900 -29.3207 -6.39371 -99.0171 -11.7021 1.44022 140.089 -88.9108 134.305 -64.546 ENERGY: 766900 2877.0302 12549.4372 6563.7553 261.6146 -120965.6493 1349.4776 0.0000 0.0000 31871.5842 -65492.7502 310.3607 -65272.9742 -65267.4080 309.8419 -45.5160 -29.1450 457868.1042 -29.1691 -30.8088 PRESSURE: 766950 -193.635 -77.4372 275.413 -77.4372 -328.051 -87.4733 275.413 -87.4733 -352.148 GPRESSURE: 766950 -162.107 -18.5714 189.948 -100.766 -320.903 33.4167 230.574 -172.71 -349.122 PRESSAVG: 766950 136.857 71.8988 -22.8441 71.8988 -0.463699 44.0801 -22.8441 44.0801 -51.2333 GPRESSAVG: 766950 142.155 77.5824 -22.6586 80.1919 -9.21672 54.4506 -22.7229 35.4186 -49.1299 ENERGY: 766950 2861.6089 12410.1366 6540.8956 257.8649 -120658.4275 1183.2825 0.0000 0.0000 31890.9229 -65513.7161 310.5490 -65291.7919 -65294.6262 310.4271 -291.2780 -277.3772 459049.1985 28.3868 27.9363 WRITING COORDINATES TO DCD FILE AT STEP 767000 WRITING COORDINATES TO RESTART FILE AT STEP 767000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 767000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 767000 218.262 30.2347 170.577 30.2347 -355.295 290.15 170.577 290.15 365.158 GPRESSURE: 767000 213.32 -0.676157 325.358 35.3733 -264.325 180.451 26.6185 279.781 351.034 PRESSAVG: 767000 -141.992 84.6187 -35.0983 84.6187 -111.136 128.784 -35.0983 128.784 -9.59186 GPRESSAVG: 767000 -138.742 81.1053 -22.2763 75.1297 -109.864 115.286 -44.9971 142.996 -13.1307 TIMING: 767000 CPU: 435.066, 0.0287585/step Wall: 435.066, 0.0287585/step, 1.87729 hours remaining, 81395 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 767000 2832.4097 12356.8700 6541.3563 261.4258 -121016.7761 1395.2295 0.0000 0.0000 31995.3268 -65634.1580 311.5657 -65413.2576 -65409.8340 309.7634 76.0417 100.0094 458059.0464 -87.5730 -87.2454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 767000 PRESSURE: 767050 -179.641 167.825 -9.14055 167.825 -190.482 164.914 -9.14055 164.914 -49.9044 GPRESSURE: 767050 -129.759 173.452 60.2544 166.242 -237.951 304.134 30.8021 213.833 -11.216 PRESSAVG: 767050 148.031 31.8338 39.2649 31.8338 0.204619 153.316 39.2649 153.316 -26.9652 GPRESSAVG: 767050 147.93 27.0829 35.9642 35.1394 4.93699 159.132 49.6605 148.512 -24.0861 ENERGY: 767050 2835.4946 12570.7149 6506.3962 262.3771 -121153.8325 1458.9925 0.0000 0.0000 31852.8859 -65666.9713 310.1786 -65446.9917 -65438.9564 310.1217 -140.0092 -126.3089 457327.2357 40.4234 42.9271 PRESSURE: 767100 169.078 339.437 198.87 339.437 -287.412 -7.07445 198.87 -7.07445 -173.231 GPRESSURE: 767100 174.657 302.157 183.234 206.81 -293.799 -73.2024 74.3568 184.265 -128.927 PRESSAVG: 767100 75.1463 31.5398 -38.164 31.5398 85.2845 57.3166 -38.164 57.3166 8.36968 GPRESSAVG: 767100 73.2404 41.9876 -45.9563 23.0529 79.6292 59.6619 -32.6801 67.12 17.4109 ENERGY: 767100 2858.3393 12430.1692 6555.4360 258.3191 -120883.5493 1317.1974 0.0000 0.0000 31761.3733 -65702.7150 309.2875 -65483.5275 -65472.0044 310.3923 -97.1884 -82.6896 457433.5222 56.2668 56.7602 PRESSURE: 767150 107.222 -223.229 333.766 -223.229 170.066 192.053 333.766 192.053 -344.062 GPRESSURE: 767150 140.381 -76.4721 288.475 -240.232 164.095 163.101 378.611 151.861 -329.815 PRESSAVG: 767150 221.219 71.9398 166.39 71.9398 -22.1113 34.9103 166.39 34.9103 32.345 GPRESSAVG: 767150 222.068 76.1873 169.012 65.0591 -17.7288 36.2478 165.936 17.6592 18.4716 ENERGY: 767150 2955.0331 12347.9673 6565.0816 266.0582 -121177.2325 1489.1862 0.0000 0.0000 31786.1370 -65767.7692 309.5286 -65544.7069 -65552.5026 309.5111 -22.2581 -8.4461 457946.1333 77.1510 74.2704 PRESSURE: 767200 127.751 156.844 -13.3317 156.844 618.239 329.284 -13.3317 329.284 -258.699 GPRESSURE: 767200 64.1989 73.4306 111.641 216.339 659.33 393.708 40.037 191.006 -208.569 PRESSAVG: 767200 203.776 -28.0605 -21.4341 -28.0605 -4.1047 79.2062 -21.4341 79.2062 -83.4704 GPRESSAVG: 767200 201.97 -39.5812 -13.738 -15.089 -8.44004 71.13 -24.9848 81.5085 -71.5831 ENERGY: 767200 2840.4955 12521.1761 6490.3330 264.1182 -121002.9609 1348.9808 0.0000 0.0000 31859.5622 -65678.2951 310.2436 -65456.4841 -65457.7345 309.4578 162.4301 171.6532 458174.0752 38.7336 40.6491 PRESSURE: 767250 292.361 -176.089 -11.6153 -176.089 -277.349 -54.1831 -11.6153 -54.1831 549.982 GPRESSURE: 767250 347.254 -276.958 -64.9828 -133.069 -164.441 -56.6515 31.876 9.9544 492.25 PRESSAVG: 767250 -182.223 32.3965 -79.2072 32.3965 -52.0329 52.7626 -79.2072 52.7626 -34.2281 GPRESSAVG: 767250 -188.913 31.1888 -87.1924 26.5526 -42.5133 56.5778 -66.768 63.9772 -34.2102 ENERGY: 767250 2922.1619 12579.5235 6502.5644 276.1742 -120955.6421 1438.2550 0.0000 0.0000 31650.1766 -65586.7865 308.2047 -65361.0707 -65376.0498 310.3135 188.3313 225.0210 458691.1138 -89.4948 -88.5455 PRESSURE: 767300 -325.785 109.781 79.6156 109.781 -78.4907 235.703 79.6156 235.703 6.39951 GPRESSURE: 767300 -232.121 138.966 37.5348 160.8 -72.5336 282.048 127.583 187.861 -61.1891 PRESSAVG: 767300 -32.1895 4.6098 92.0133 4.6098 23.4611 60.3299 92.0133 60.3299 14.9892 GPRESSAVG: 767300 -22.5182 9.4749 100.191 7.96278 17.7883 57.2938 76.0678 52.6967 5.07879 ENERGY: 767300 2844.9140 12386.7802 6444.5966 270.4761 -120781.5317 1319.8974 0.0000 0.0000 31874.1809 -65640.6865 310.3860 -65418.2119 -65418.7227 309.3001 -132.6255 -121.9480 459210.1739 2.0869 0.1163 PRESSURE: 767350 -303.832 224.828 -2.0681 224.828 398.216 -138.404 -2.0681 -138.404 -185.846 GPRESSURE: 767350 -213.206 208.023 83.0178 204.383 475.739 -1.31296 66.1645 -199.325 -234.576 PRESSAVG: 767350 32.1136 153.41 86.8975 153.41 -31.1442 26.494 86.8975 26.494 75.1375 GPRESSAVG: 767350 33.9976 152.288 95.6278 145.285 -33.3987 34.4591 89.9779 30.7999 70.6788 ENERGY: 767350 2829.6506 12363.9692 6514.2502 281.9308 -120786.5287 1393.8923 0.0000 0.0000 31837.3570 -65565.4787 310.0274 -65343.6785 -65341.4518 309.6054 -30.4870 9.3187 458707.4777 25.3690 23.7592 PRESSURE: 767400 51.2238 130.883 147.202 130.883 -203.377 159.681 147.202 159.681 209.204 GPRESSURE: 767400 136.215 -43.6198 113.358 243.101 -75.933 14.8383 108.976 205.506 49.3145 PRESSAVG: 767400 -73.2811 -50.8055 137.829 -50.8055 -48.0876 30.8187 137.829 30.8187 -20.3358 GPRESSAVG: 767400 -75.5563 -63.445 127.45 -45.42 -49.8175 28.2414 128.218 28.4328 -20.9968 ENERGY: 767400 2802.9637 12409.8301 6528.7985 263.3965 -120705.7599 1312.0637 0.0000 0.0000 31753.3723 -65635.3351 309.2096 -65411.9272 -65413.6883 308.5460 19.0172 36.5320 459021.9424 -47.2348 -48.7902 PRESSURE: 767450 -215.654 -175.778 7.80105 -175.778 -455.233 258.174 7.80105 258.174 21.6838 GPRESSURE: 767450 -289.68 -183.804 117.857 -150.211 -408.102 375.92 0.084799 162.941 161.53 PRESSAVG: 767450 85.4426 18.9649 70.8468 18.9649 -127.871 52.0616 70.8468 52.0616 42.1917 GPRESSAVG: 767450 76.6535 30.4957 64.4574 19.5222 -124.947 56.8713 69.9593 49.0714 46.0569 ENERGY: 767450 2855.2674 12523.1195 6512.1931 285.0883 -120911.4053 1381.4795 0.0000 0.0000 31853.2795 -65500.9781 310.1825 -65276.0084 -65285.6854 309.0792 -216.4010 -178.7507 458439.8513 -0.0788 -0.7455 PRESSURE: 767500 -3.00819 -262.827 259.694 -262.827 269.443 78.5773 259.694 78.5773 479.361 GPRESSURE: 767500 128.125 -298.663 310.186 -146.431 256.018 126.876 260.494 131.01 483.091 PRESSAVG: 767500 43.8148 28.9343 151.355 28.9343 -215.45 100.006 151.355 100.006 -23.4026 GPRESSAVG: 767500 45.5753 19.8573 154.761 32.0049 -212.295 99.3469 154.414 117.915 -28.8942 TIMING: 767500 CPU: 449.504, 0.0288767/step Wall: 449.504, 0.0288767/step, 1.88099 hours remaining, 81244 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 767500 2852.5734 12449.1622 6490.8682 266.8167 -120532.7900 1300.1491 0.0000 0.0000 31719.7492 -65453.4711 308.8822 -65231.7471 -65229.2206 309.4700 248.5984 289.0779 458553.4752 -65.0125 -65.2046 PRESSURE: 767550 272.048 187.838 -1.22339 187.838 151.509 68.5217 -1.22339 68.5217 -287.334 GPRESSURE: 767550 197.786 229.756 16.5197 290.685 180.881 61.561 14.6908 24.4061 -229.644 PRESSAVG: 767550 90.576 16.4375 153.11 16.4375 216.39 72.3978 153.11 72.3978 26.6936 GPRESSAVG: 767550 83.1632 27.1254 149.836 6.74253 213.62 71.412 152.402 70.0877 34.6192 ENERGY: 767550 2880.2711 12396.7148 6575.3600 266.1334 -120742.7098 1369.1610 0.0000 0.0000 31882.9977 -65372.0718 310.4719 -65147.9993 -65154.0391 310.1602 45.4077 49.6742 458874.0805 111.2200 110.4673 PRESSURE: 767600 256.496 -227.637 -36.1548 -227.637 271.972 15.9679 -36.1548 15.9679 209.928 GPRESSURE: 767600 317.504 -153.183 -18.8702 -275.717 205.422 77.4136 -197.687 8.93962 245.261 PRESSAVG: 767600 62.2352 60.8703 20.0063 60.8703 -79.1042 -52.3421 20.0063 -52.3421 -57.3121 GPRESSAVG: 767600 69.5293 56.3336 17.4171 63.8683 -82.5383 -53.5727 26.0449 -49.2516 -58.799 ENERGY: 767600 2813.7512 12504.1681 6543.2794 283.2028 -121007.5025 1555.6795 0.0000 0.0000 32014.9070 -65292.5146 311.7564 -65069.8535 -65069.1715 310.6570 246.1321 256.0620 458965.8785 -24.7270 -23.9360 PRESSURE: 767650 -438.467 103.537 552.042 103.537 -524.616 126.362 552.042 126.362 -151.355 GPRESSURE: 767650 -456.39 129.091 562.735 -8.63919 -542.188 92.8518 361.61 96.9262 -78.1989 PRESSAVG: 767650 -65.5108 -103.228 114.112 -103.228 -112.001 98.7254 114.112 98.7254 7.36195 GPRESSAVG: 767650 -71.3144 -104.464 112.294 -114.08 -115.17 104.887 107.563 97.5627 4.18277 ENERGY: 767650 2859.1042 12584.2018 6595.2184 261.4551 -120902.6989 1358.6019 0.0000 0.0000 31894.8303 -65349.2871 310.5871 -65126.1213 -65129.5449 311.2815 -371.4794 -358.9255 458505.5130 -56.7167 -60.7672 PRESSURE: 767700 -296.525 -83.8671 -136.084 -83.8671 -382.519 336.172 -136.084 336.172 -175.386 GPRESSURE: 767700 -271.104 -74.3891 69.1561 -75.0292 -342.368 485.775 -129.503 166.942 -152.035 PRESSAVG: 767700 -193.601 -26.4591 80.5524 -26.4591 -171.092 75.8194 80.5524 75.8194 23.9978 GPRESSAVG: 767700 -195.355 -37.4396 78.28 -20.1833 -162.568 72.0582 74.7254 66.3887 21.764 ENERGY: 767700 2936.0801 12535.8420 6587.1717 253.8030 -120970.3591 1351.1339 0.0000 0.0000 31875.9795 -65430.3489 310.4035 -65207.4487 -65207.3907 311.6449 -284.8099 -255.1691 459118.6788 -113.5649 -112.0529 PRESSURE: 767750 -232.436 112.227 96.5094 112.227 -326.242 82.8241 96.5094 82.8241 129.407 GPRESSURE: 767750 -205.558 162.656 179.105 118.827 -260.291 58.5727 -10.646 -3.95346 116.543 PRESSAVG: 767750 -7.86663 -6.85735 133.489 -6.85735 48.753 10.9957 133.489 10.9957 24.8047 GPRESSAVG: 767750 -11.1749 -6.26814 140.261 -6.89102 62.3437 2.69824 140.139 11.6434 23.8168 ENERGY: 767750 2934.1170 12341.6913 6513.0600 245.4625 -120954.8852 1563.1010 0.0000 0.0000 31989.3820 -65368.0715 311.5078 -65145.9605 -65144.8771 310.9270 -143.0902 -116.4353 459464.8494 21.8970 24.9952 PRESSURE: 767800 -395.735 17.2284 182.452 17.2284 35.5196 -0.499208 182.452 -0.499208 -204.886 GPRESSURE: 767800 -270.743 -34.4879 118.117 -44.312 11.9411 22.4733 258.814 26.8088 -222.157 PRESSAVG: 767800 -41.1458 -72.3238 197.501 -72.3238 -158.366 122.818 197.501 122.818 9.19938 GPRESSAVG: 767800 -44.2682 -75.7948 194.835 -70.5545 -156.225 136.436 196.02 119.6 9.03508 ENERGY: 767800 2913.8997 12571.6914 6498.0160 259.0443 -120593.3938 1201.9178 0.0000 0.0000 31691.3268 -65457.4979 308.6054 -65231.1527 -65242.9811 310.3549 -188.3672 -160.3194 459957.5406 -63.4375 -63.8195 PRESSURE: 767850 -25.1912 -205.801 -75.1398 -205.801 -281.03 185.13 -75.1398 185.13 -20.9639 GPRESSURE: 767850 -30.7643 -261.141 -112.735 -118.73 -204.367 270.456 11.299 188.969 -24.1039 PRESSAVG: 767850 -292.651 -9.1884 112.683 -9.1884 -50.7745 94.3678 112.683 94.3678 49.2817 GPRESSAVG: 767850 -290.896 1.53652 113.856 -16.6494 -56.6652 98.2574 112.343 92.7662 47.1184 ENERGY: 767850 2912.1235 12428.5997 6506.8524 277.2896 -120940.0134 1312.5292 0.0000 0.0000 32129.4715 -65373.1477 312.8720 -65151.3710 -65147.9890 310.6784 -109.0618 -86.4118 459136.7908 -98.0480 -100.1477 PRESSURE: 767900 -241.046 -213.628 271.99 -213.628 -74.3876 -89.3107 271.99 -89.3107 61.4694 GPRESSURE: 767900 -135.248 -193.59 406.005 -223.763 -58.8764 15.222 248.647 -110.639 -37.5848 PRESSAVG: 767900 -167.641 -60.1927 74.7363 -60.1927 -159.937 -49.0311 74.7363 -49.0311 -83.3736 GPRESSAVG: 767900 -172.112 -56.9978 85.3209 -52.2431 -165.159 -52.4515 76.1036 -46.0513 -76.8088 ENERGY: 767900 2949.3194 12417.7352 6522.5852 274.5649 -120821.7943 1336.6213 0.0000 0.0000 31830.1306 -65490.8377 309.9570 -65268.4765 -65270.1598 309.9224 -84.6546 -77.2363 459568.3862 -136.9838 -138.0267 PRESSURE: 767950 363.617 229.963 166.967 229.963 222.582 120.251 166.967 120.251 202.704 GPRESSURE: 767950 372.819 169.549 157.729 91.9928 226.305 181.759 88.0383 118.033 181.023 PRESSAVG: 767950 -54.8328 -35.8231 -59.1337 -35.8231 57.8299 68.1472 -59.1337 68.1472 -75.8081 GPRESSAVG: 767950 -51.7869 -43.8247 -60.5995 -43.067 57.7427 65.8144 -60.004 64.6031 -83.1448 ENERGY: 767950 2883.0449 12524.8603 6514.8528 240.2171 -121063.0076 1571.9188 0.0000 0.0000 31877.5240 -65450.5897 310.4186 -65224.8945 -65238.5313 310.7896 262.9675 260.0491 458665.0343 -24.2703 -25.7297 WRITING COORDINATES TO DCD FILE AT STEP 768000 WRITING COORDINATES TO RESTART FILE AT STEP 768000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 768000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 768000 -22.3388 -225.728 -46.7768 -225.728 -154.204 -231.804 -46.7768 -231.804 332.609 GPRESSURE: 768000 -31.4975 -207.232 -97.9496 -56.9239 -101.129 -114.59 -43.5016 -203.711 370.163 PRESSAVG: 768000 52.1265 12.7884 127.484 12.7884 -73.7813 27.9958 127.484 27.9958 -2.85203 GPRESSAVG: 768000 47.1606 15.3769 112.354 23.6573 -69.5326 27.712 131.605 33.6937 -0.00300089 TIMING: 768000 CPU: 463.937, 0.0288646/step Wall: 463.937, 0.0288646/step, 1.8762 hours remaining, 81409 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 768000 2834.0737 12491.5430 6563.7809 283.2186 -120743.2873 1257.6661 0.0000 0.0000 31907.0665 -65405.9386 310.7062 -65182.9938 -65185.1060 310.1324 52.0220 79.1788 458642.3732 -8.1689 -7.4583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 768000 PRESSURE: 768050 -32.7563 188.642 -64.3503 188.642 -124.253 -6.0271 -64.3503 -6.0271 147.344 GPRESSURE: 768050 129.826 138.482 63.4346 64.6832 -171.729 22.4608 -39.2957 -20.6309 136.4 PRESSAVG: 768050 4.67709 15.8008 -18.5362 15.8008 142.527 76.9271 -18.5362 76.9271 39.0592 GPRESSAVG: 768050 11.7428 8.60731 -8.04144 16.4817 135.426 76.5208 -20.1885 63.6707 42.2254 ENERGY: 768050 2923.8336 12405.9238 6579.8897 281.5649 -120904.8820 1500.1426 0.0000 0.0000 31669.6081 -65543.9192 308.3939 -65323.6328 -65313.7260 309.8197 -3.2220 31.4990 458610.9535 62.0876 63.1314 PRESSURE: 768100 -268.441 -171.503 56.4806 -171.503 472.771 167.965 56.4806 167.965 152.145 GPRESSURE: 768100 -239.552 -250.349 167.098 -165 481.715 171.697 48.3291 168.735 152.315 PRESSAVG: 768100 -151.199 -166.089 117.62 -166.089 4.1496 63.9254 117.62 63.9254 -23.7747 GPRESSAVG: 768100 -158.464 -160.508 124.781 -175.627 8.0746 72.7545 116.765 75.4791 -26.2741 ENERGY: 768100 2833.7715 12382.1379 6600.6170 269.4856 -120837.4840 1383.9013 0.0000 0.0000 31899.1739 -65468.3968 310.6294 -65248.6438 -65238.6945 309.5635 118.8251 131.4928 458488.3884 -56.9415 -58.8878 PRESSURE: 768150 192.113 -54.322 68.2524 -54.322 -137.967 148.656 68.2524 148.656 -50.5488 GPRESSURE: 768150 164.062 -71.2842 169.117 -125.013 32.7361 80.5988 -26.6681 49.3938 -120.452 PRESSAVG: 768150 -109.03 12.5308 112.6 12.5308 79.9535 -37.722 112.6 -37.722 74.9382 GPRESSAVG: 768150 -96.9705 15.2302 99.2674 10.8604 71.669 -46.4922 113.58 -33.7572 77.0085 ENERGY: 768150 2851.4482 12483.1994 6543.9897 250.3802 -121132.5925 1586.5876 0.0000 0.0000 31856.7549 -65560.2326 310.2163 -65338.8465 -65333.6402 309.9324 1.1990 25.4489 458647.7063 15.2873 17.2357 PRESSURE: 768200 330.072 18.1169 16.6451 18.1169 102.325 257.735 16.6451 257.735 29.7818 GPRESSURE: 768200 305.933 -118.066 73.5025 -5.41215 121.019 306.386 -119.601 294.38 114.607 PRESSAVG: 768200 -61.4932 -16.4832 2.07934 -16.4832 50.7477 -25.6158 2.07934 -25.6158 -30.5123 GPRESSAVG: 768200 -73.7607 -22.1789 3.39181 -16.863 63.3485 -21.4786 1.69998 -26.5518 -32.4779 ENERGY: 768200 2828.4771 12604.0955 6567.3678 276.3187 -120616.2566 1194.5413 0.0000 0.0000 31527.6822 -65617.7739 307.0119 -65392.5120 -65402.4981 309.0591 154.0596 180.5197 459104.8683 -13.7526 -14.2967 PRESSURE: 768250 -87.0756 -407.441 229.769 -407.441 108.473 28.8846 229.769 28.8846 -392.29 GPRESSURE: 768250 -9.72176 -353.499 251.315 -380.289 58.1162 113.467 187.819 181.466 -334.849 PRESSAVG: 768250 73.352 -79.7018 13.4204 -79.7018 69.4433 0.697688 13.4204 0.697688 19.4204 GPRESSAVG: 768250 84.1832 -70.5512 21.032 -73.3147 57.7716 3.77787 16.5826 3.27471 18.8898 ENERGY: 768250 2893.1842 12391.9588 6562.4906 276.1718 -121137.5617 1475.5872 0.0000 0.0000 31973.1459 -65565.0233 311.3497 -65344.7101 -65337.8373 309.5781 -123.6309 -95.4850 459273.2037 54.0719 53.6149 PRESSURE: 768300 345.197 -55.9244 227.593 -55.9244 88.4508 75.6406 227.593 75.6406 -211.7 GPRESSURE: 768300 439.008 -47.1364 254.075 -64.5345 123.258 80.0305 212.814 -45.6923 -297.223 PRESSAVG: 768300 203.432 -6.36753 84.8097 -6.36753 188.813 87.6494 84.8097 87.6494 59.3559 GPRESSAVG: 768300 194.413 -6.5207 79.3356 -12.235 194.912 74.5946 87.993 92.6253 58.921 ENERGY: 768300 2900.1175 12555.0486 6579.4617 242.5155 -121013.5479 1483.8210 0.0000 0.0000 31777.1216 -65475.4620 309.4409 -65253.7668 -65252.3537 310.1463 73.9826 88.3477 459131.9988 150.5338 149.4155 PRESSURE: 768350 152.294 231.093 -101.777 231.093 203.36 351.174 -101.777 351.174 -10.3943 GPRESSURE: 768350 94.7358 355.033 -65.9704 45.5482 277.384 286.27 -110.506 292.997 68.0811 PRESSAVG: 768350 -35.8018 -2.986 -41.316 -2.986 24.9829 -53.1735 -41.316 -53.1735 36.3053 GPRESSAVG: 768350 -29.6653 -5.09018 -36.3459 -19.3964 24.9241 -37.2798 -43.3208 -58.5793 25.7909 ENERGY: 768350 2851.3491 12522.7638 6580.6777 260.4171 -120880.8483 1511.9630 0.0000 0.0000 31757.6421 -65396.0354 309.2512 -65168.5909 -65185.8333 309.8908 115.0864 146.7336 459159.0392 8.4955 7.0166 LDB: TIME 482.213 LOAD: AVG 2.648 MAX 2.77077 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.804391 LDB: TIME 482.215 LOAD: AVG 2.648 MAX 2.6989 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.804391 PRESSURE: 768400 86.9552 -41.8999 108.641 -41.8999 202.713 129.298 108.641 129.298 -225.531 GPRESSURE: 768400 111.755 -35.0844 105.849 -48.9666 294.128 51.0189 8.06958 131.604 -254.003 PRESSAVG: 768400 55.5431 -24.9381 68.632 -24.9381 86.1885 227.565 68.632 227.565 -51.0281 GPRESSAVG: 768400 51.5756 -25.1656 69.8503 -15.7421 90.1906 211.604 70.483 232.431 -41.6189 ENERGY: 768400 2868.1032 12525.4391 6513.3853 258.6515 -120705.8822 1357.6454 0.0000 0.0000 31807.8464 -65374.8114 309.7400 -65152.1795 -65150.3387 310.3713 21.3792 50.6268 459632.4524 30.2345 33.3825 PRESSURE: 768450 -444.208 240.033 88.1195 240.033 -272.26 15.7059 88.1195 15.7059 -260.293 GPRESSURE: 768450 -328.369 172.762 114.549 335.685 -373.298 59.4525 122.759 74.0776 -249.583 PRESSAVG: 768450 -176.927 169.491 -83.1741 169.491 -110.421 60.9035 -83.1741 60.9035 53.547 GPRESSAVG: 768450 -160.944 162.393 -86.4106 184.452 -114.862 75.6052 -71.7278 52.5409 48.6178 ENERGY: 768450 2916.1134 12602.6803 6582.3714 238.0984 -120628.3453 1330.7777 0.0000 0.0000 31626.2748 -65332.0294 307.9719 -65110.7379 -65101.6567 309.7689 -325.5867 -317.0831 459721.4449 -77.9335 -75.7296 PRESSURE: 768500 182.301 -274.904 -50.897 -274.904 -22.9594 361.6 -50.897 361.6 -112.24 GPRESSURE: 768500 209.183 -173.216 -86.9601 -332.678 -64.8086 322.007 -70.4125 497.301 12.7208 PRESSAVG: 768500 -41.5591 44.8158 -30.2196 44.8158 57.0779 55.6358 -30.2196 55.6358 -116.015 GPRESSAVG: 768500 -41.3088 53.6992 -41.3251 34.1061 47.4744 59.2252 -28.8355 59.0796 -106.746 TIMING: 768500 CPU: 478.363, 0.0288536/step Wall: 478.363, 0.0288536/step, 1.87148 hours remaining, 81313 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 768500 2906.4971 12614.3596 6558.9341 261.5013 -120824.0697 1446.3928 0.0000 0.0000 31773.1545 -65263.2302 309.4022 -65036.7695 -65046.8398 310.2415 15.7004 52.3652 459787.7733 -33.4986 -33.5267 PRESSURE: 768550 -236.026 -86.8875 76.6299 -86.8875 332.398 189.737 76.6299 189.737 249.088 GPRESSURE: 768550 -189.822 91.7998 85.5617 -59.1542 376.554 214.355 190.508 136.559 292.166 PRESSAVG: 768550 52.0862 52.2454 -38.4449 52.2454 247.433 140.5 -38.4449 140.5 67.151 GPRESSAVG: 768550 50.4615 52.5715 -25.4054 49.5694 251.453 136.948 -39.4084 136.389 69.066 ENERGY: 768550 2865.1181 12497.0710 6539.4898 265.2358 -121204.4639 1601.0321 0.0000 0.0000 32109.3710 -65327.1462 312.6762 -65104.1723 -65098.4426 311.0221 115.1534 159.6329 459236.3496 122.2234 123.6601 PRESSURE: 768600 461.247 87.5146 172.825 87.5146 111.029 54.6285 172.825 54.6285 -220.483 GPRESSURE: 768600 520.689 66.8059 115.241 93.5944 7.25374 73.0928 321.688 15.1203 -147.7 PRESSAVG: 768600 139.513 41.7157 5.95585 41.7157 135.669 -15.5002 5.95585 -15.5002 -19.6854 GPRESSAVG: 768600 130.823 38.2275 6.42137 42.2795 145.625 -23.0124 13.6855 -8.14003 -18.9969 ENERGY: 768600 2874.1089 12616.8075 6623.3277 252.7780 -121160.9283 1701.5388 0.0000 0.0000 31778.4304 -65313.9371 309.4536 -65089.4246 -65091.2348 311.3919 117.2642 126.7477 459624.8458 85.1655 85.8170 PRESSURE: 768650 -175.775 24.3231 346.974 24.3231 143.581 -112.36 346.974 -112.36 240.605 GPRESSURE: 768650 -67.5136 13.4945 319.462 111.587 210.518 -106.474 447.147 -78.1867 107.869 PRESSAVG: 768650 107.978 -15.9134 -50.7219 -15.9134 124.292 -46.9477 -50.7219 -46.9477 3.36297 GPRESSAVG: 768650 117.503 -18.6696 -39.7668 -21.6525 124.854 -37.6948 -56.1363 -50.3331 -10.8599 ENERGY: 768650 2915.2305 12635.4350 6517.6787 258.5158 -120871.8615 1301.7341 0.0000 0.0000 31974.1430 -65269.1244 311.3594 -65046.9895 -65040.0394 311.2771 69.4705 83.6244 459846.4388 78.5444 77.1658 PRESSURE: 768700 -450.773 59.1115 382.981 59.1115 -264.753 -27.8068 382.981 -27.8068 -112.932 GPRESSURE: 768700 -333.573 20.7303 296.026 30.2218 -300.229 -76.0975 395.798 -169.023 -115.668 PRESSAVG: 768700 -115.021 130.052 139.371 130.052 -70.1582 -43.7119 139.371 -43.7119 36.1171 GPRESSAVG: 768700 -120.763 120.806 127.922 133.79 -74.9695 -54.7654 145.822 -40.6173 41.3827 ENERGY: 768700 2860.4578 12561.2643 6519.9058 271.5852 -120694.9232 1422.5504 0.0000 0.0000 31743.2846 -65315.8751 309.1114 -65092.2720 -65092.4257 310.8479 -276.1524 -249.8234 459243.2458 -49.6873 -51.4498 PRESSURE: 768750 475.582 -29.5965 -106.802 -29.5965 -188.332 -172.523 -106.802 -172.523 -800.353 GPRESSURE: 768750 469.134 106.468 23.5746 -33.1349 -130.742 -242.481 -59.5201 -142.691 -773.774 PRESSAVG: 768750 -26.1428 55.4629 -46.3037 55.4629 -64.9568 12.574 -46.3037 12.574 -20.3731 GPRESSAVG: 768750 -24.4033 62.43 -34.9904 59.0948 -65.4679 4.54972 -53.733 14.7464 -18.2737 ENERGY: 768750 2910.7720 12643.1678 6502.9812 272.3636 -120889.8277 1404.7002 0.0000 0.0000 31823.4286 -65332.4144 309.8918 -65109.0878 -65109.0398 311.1968 -171.0343 -145.1272 459675.3478 -37.1576 -36.0483 PRESSURE: 768800 476.661 173.489 -143.04 173.489 10.4895 -79.0623 -143.04 -79.0623 15.3026 GPRESSURE: 768800 343.605 57.366 42.9447 147.501 98.2676 -24.456 -199.306 70.7334 115.788 PRESSAVG: 768800 348.552 29.6596 20.2237 29.6596 -40.4957 -30.2984 20.2237 -30.2984 -87.3621 GPRESSAVG: 768800 342.826 33.4284 19.9234 13.6687 -43.8831 -25.0529 21.6107 -35.4634 -86.9212 ENERGY: 768800 2921.4335 12493.2990 6488.9904 267.7640 -121145.8052 1608.0600 0.0000 0.0000 31928.0557 -65438.2026 310.9106 -65212.7545 -65218.6627 311.5901 167.4843 185.8871 459262.2849 73.5648 70.6738 PRESSURE: 768850 -12.3298 -137.667 86.8641 -137.667 -133.899 243.595 86.8641 243.595 268.33 GPRESSURE: 768850 73.9241 -146.015 88.0803 -61.7787 2.84825 259.682 -69.5866 242.101 146.536 PRESSAVG: 768850 -42.8323 50.933 -28.0767 50.933 -34.2006 -46.5936 -28.0767 -46.5936 28.8423 GPRESSAVG: 768850 -39.5824 44.9758 -26.223 50.2928 -31.6485 -58.5866 -36.7414 -38.9213 26.917 ENERGY: 768850 2817.9175 12420.5464 6517.3113 272.9806 -120608.8022 1286.6794 0.0000 0.0000 31945.8538 -65347.5131 311.0839 -65128.1042 -65115.5270 310.8857 40.7001 74.4361 460468.4067 -16.0635 -14.7713 PRESSURE: 768900 -140.852 21.9727 172.449 21.9727 -448.126 -135.087 172.449 -135.087 -460.567 GPRESSURE: 768900 -106.167 140.154 70.4864 -147.935 -385.59 -135.697 9.73663 -107.452 -448.184 PRESSAVG: 768900 -49.933 -28.1448 12.3934 -28.1448 -181.865 13.0942 12.3934 13.0942 -86.2513 GPRESSAVG: 768900 -49.5755 -30.0222 18.8519 -22.3132 -179.966 9.06163 6.5817 12.4426 -89.0949 ENERGY: 768900 2856.7166 12362.2501 6484.2855 248.7438 -120405.2631 1246.0422 0.0000 0.0000 31820.0454 -65387.1796 309.8588 -65166.4498 -65160.5546 310.2162 -349.8485 -313.3137 460584.0672 -106.0163 -106.2121 PRESSURE: 768950 -235.569 -117.32 -58.1207 -117.32 -184.369 257.238 -58.1207 257.238 -408.9 GPRESSURE: 768950 -374.803 -160.585 -88.593 9.28 -21.492 384.894 -109.326 209.016 -349.253 PRESSAVG: 768950 -134.882 97.9732 71.538 97.9732 -218.972 52.1958 71.538 52.1958 -6.66995 GPRESSAVG: 768950 -143.472 99.541 71.5338 103.019 -209.848 64.1409 83.0223 46.7492 -3.93662 ENERGY: 768950 2857.8815 12345.5606 6512.1904 245.7408 -120686.8263 1444.2099 0.0000 0.0000 31782.0741 -65499.1690 309.4891 -65277.7929 -65273.8967 309.8683 -276.2793 -248.5161 459946.9373 -120.1746 -119.0856 PRESSURE: 769000 -512.739 -62.1376 103.887 -62.1376 461.826 124.108 103.887 124.108 78.7011 GPRESSURE: 769000 -341.566 -23.3111 55.7341 -58.216 457.412 207.501 172.075 38.6415 4.85587 PRESSAVG: 769000 18.2269 -26.2115 57.2486 -26.2115 169.755 84.5803 57.2486 84.5803 -10.6572 GPRESSAVG: 769000 23.1606 -32.3965 59.2455 -26.722 166.88 76.0716 51.5917 95.3972 -6.00125 TIMING: 769000 CPU: 492.661, 0.0285947/step Wall: 492.661, 0.0285947/step, 1.85071 hours remaining, 81443 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 769000 2903.8003 12378.7911 6563.0707 265.8740 -120929.8921 1452.0362 0.0000 0.0000 31806.8792 -65559.4407 309.7306 -65339.2581 -65334.3348 309.4139 9.2629 40.2340 458893.9735 59.1083 61.3463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 769000 WRITING COORDINATES TO DCD FILE AT STEP 769000 WRITING COORDINATES TO RESTART FILE AT STEP 769000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 769000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 769050 -52.7032 0.129599 2.83199 0.129599 -307.668 200.585 2.83199 200.585 40.647 GPRESSURE: 769050 9.145 75.8121 74.3911 -51.6608 -249.213 191.723 102.56 118.709 37.5142 PRESSAVG: 769050 75.501 -63.1065 3.93466 -63.1065 55.6139 -118.983 3.93466 -118.983 3.11266 GPRESSAVG: 769050 77.8502 -52.6872 1.59762 -76.6379 54.4377 -125.286 9.33135 -128.429 6.49185 ENERGY: 769050 2842.1010 12427.7922 6528.9334 246.5850 -120908.6651 1332.5613 0.0000 0.0000 31894.8461 -65635.8462 310.5872 -65414.4840 -65414.8041 310.1308 -106.5746 -67.5180 458151.1172 44.7425 46.2599 PRESSURE: 769100 313.324 233.525 214.669 233.525 -124.976 2.24247 214.669 2.24247 95.8083 GPRESSURE: 769100 286.206 209.083 103.056 78.8253 -23.3864 47.2883 215.682 101.825 110.085 PRESSAVG: 769100 -80.2528 8.93362 128.007 8.93362 -103.058 155.361 128.007 155.361 34.2072 GPRESSAVG: 769100 -79.6111 -3.74913 123.4 20.5983 -98.0766 161.293 122.227 148.42 28.5445 ENERGY: 769100 2841.3879 12361.8963 6511.2040 253.2606 -120645.0254 1286.3771 0.0000 0.0000 31629.2398 -65761.6596 308.0008 -65545.4578 -65524.4105 309.0706 94.7190 124.3015 458289.8097 -49.7013 -49.7144 PRESSURE: 769150 143.244 -95.4388 -1.20764 -95.4388 205.088 -289.823 -1.20764 -289.823 -201.455 GPRESSURE: 769150 180.72 -69.101 44.6547 -100.886 142.449 -203.981 -71.0802 -177.694 -145.222 PRESSAVG: 769150 -106.793 53.9479 -48.0692 53.9479 19.1198 47.2014 -48.0692 47.2014 -58.7415 GPRESSAVG: 769150 -109.866 51.67 -40.1229 48.5235 19.0573 50.041 -48.4224 52.9579 -55.5545 ENERGY: 769150 2867.1210 12387.7745 6550.5990 263.7773 -121083.2997 1417.7951 0.0000 0.0000 31808.0690 -65788.1638 309.7422 -65564.0066 -65574.3396 309.0876 48.9591 59.3156 458048.9438 -48.8048 -48.7878 PRESSURE: 769200 -480.837 14.1612 -90.4628 14.1612 -179.72 175.026 -90.4628 175.026 -162.414 GPRESSURE: 769200 -545.304 4.82924 -87.3059 31.141 -101.553 117.274 45.1131 246.27 -84.0293 PRESSAVG: 769200 2.51576 -45.3701 -1.67925 -45.3701 -69.6064 103.137 -1.67925 103.137 -4.72932 GPRESSAVG: 769200 0.649196 -20.2286 -3.56377 -50.5791 -70.3208 100.604 14.2239 104.095 -9.38085 ENERGY: 769200 2871.9785 12417.1935 6549.1171 246.4254 -120862.8377 1191.3317 0.0000 0.0000 31781.8583 -65804.9331 309.4870 -65582.4334 -65584.6897 308.9910 -274.3237 -243.6285 458382.4106 -23.9400 -26.3508 PRESSURE: 769250 -201.754 -97.5405 12.2915 -97.5405 -455.657 499.222 12.2915 499.222 -105.74 GPRESSURE: 769250 -191.101 -127.984 -192.699 -260.011 -385.003 433.183 14.4261 532.067 -69.3376 PRESSAVG: 769250 -33.2715 35.9762 9.14613 35.9762 -55.1138 101.133 9.14613 101.133 -54.4451 GPRESSAVG: 769250 -34.0417 15.128 -7.56743 44.6068 -51.3299 101.971 12.643 95.9697 -56.7241 ENERGY: 769250 2875.7382 12433.7413 6486.5122 255.1149 -120959.8817 1372.0861 0.0000 0.0000 31799.4210 -65737.2680 309.6580 -65516.2234 -65512.2664 308.9609 -254.3836 -215.1471 459249.0947 -47.6101 -47.3652 PRESSURE: 769300 174.071 135.146 -474.2 135.146 -77.5905 -134.222 -474.2 -134.222 -93.9748 GPRESSURE: 769300 180.587 63.3508 -421.592 288.269 -147.833 -164.698 -452.331 -250.343 18.6621 PRESSAVG: 769300 -8.29831 10.794 -195.844 10.794 -85.6468 152.905 -195.844 152.905 29.4037 GPRESSAVG: 769300 -10.4737 8.67547 -185.432 13.6517 -93.4878 145.66 -183.674 163.918 34.4715 ENERGY: 769300 2860.9888 12502.6654 6512.9218 255.3062 -120657.0781 1065.1785 0.0000 0.0000 31715.5487 -65744.4685 308.8413 -65520.4752 -65528.5560 308.6228 0.8351 17.1387 458998.2310 -21.5138 -23.1633 PRESSURE: 769350 -213.213 378.071 64.9096 378.071 126.542 142.141 64.9096 142.141 -257.994 GPRESSURE: 769350 -234.099 360.334 116.123 329.644 174.575 100.279 -67.8802 126.86 -269.079 PRESSAVG: 769350 -68.1211 62.7657 -141.307 62.7657 -53.2623 85.1094 -141.307 85.1094 34.7763 GPRESSAVG: 769350 -61.9347 73.1057 -135.839 56.0631 -61.1209 95.7489 -160.678 81.9371 32.3708 ENERGY: 769350 2879.9837 12562.9211 6494.9993 261.1160 -120829.6218 1249.1604 0.0000 0.0000 31635.4813 -65745.9600 308.0616 -65521.3148 -65532.7782 309.5637 -114.8881 -109.5347 459466.0736 -28.8690 -30.2283 PRESSURE: 769400 -467.266 169.551 -245.739 169.551 -241.035 305.183 -245.739 305.183 -149.57 GPRESSURE: 769400 -353.933 196.998 -118.758 228.418 -296.218 414.971 -427.504 263.744 -121.909 PRESSAVG: 769400 -94.9872 -96.2168 12.2706 -96.2168 -79.6871 29.3553 12.2706 29.3553 -1.79838 GPRESSAVG: 769400 -92.3395 -102.443 3.75074 -95.1034 -82.8753 30.6724 18.2967 29.2443 2.37277 ENERGY: 769400 2839.5874 12530.2439 6508.1501 250.7560 -120685.7600 1231.8261 0.0000 0.0000 31639.9908 -65685.2056 308.1055 -65462.6546 -65467.8459 308.8313 -285.9571 -257.3533 458810.7725 -58.8242 -57.6140 PRESSURE: 769450 306.508 171.479 306.046 171.479 -408.263 75.1395 306.046 75.1395 -190.481 GPRESSURE: 769450 272.76 56.3978 148.758 142.976 -312.038 103.192 238.791 148.207 -181.638 PRESSAVG: 769450 -12.4721 -43.0954 113.507 -43.0954 106.225 64.3147 113.507 64.3147 10.0565 GPRESSAVG: 769450 -23.7197 -36.8503 101.633 -51.7127 110.821 68.8531 114.337 70.636 18.4896 ENERGY: 769450 2826.1398 12591.9174 6537.7293 258.0822 -121126.4982 1505.0559 0.0000 0.0000 31771.2594 -65636.3142 309.3838 -65414.5576 -65415.1603 309.6902 -97.4121 -73.6386 458377.3532 34.6030 35.1968 PRESSURE: 769500 19.1479 120.994 -91.7482 120.994 -286.671 -48.7402 -91.7482 -48.7402 -163.588 GPRESSURE: 769500 11.6851 165.621 -94.8489 127.836 -219.852 -113.693 -31.5405 8.64509 -153.283 PRESSAVG: 769500 28.9244 -3.61578 31.8627 -3.61578 -70.9709 59.2149 31.8627 59.2149 23.0328 GPRESSAVG: 769500 31.0874 1.05711 33.9515 2.81493 -70.6487 51.5023 43.2731 62.6422 18.4845 TIMING: 769500 CPU: 507.016, 0.0287108/step Wall: 507.016, 0.0287108/step, 1.85424 hours remaining, 81353 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 769500 2818.2280 12533.2390 6622.5431 256.3297 -120660.6028 1136.5229 0.0000 0.0000 31674.2109 -65619.5292 308.4387 -65396.4748 -65397.0942 309.3651 -143.7036 -120.4835 458987.3882 -6.3379 -7.0256 PRESSURE: 769550 -350.98 103.387 102.391 103.387 -15.9194 -47.7127 102.391 -47.7127 323.023 GPRESSURE: 769550 -267.677 42.214 194.242 59.7812 -2.02035 -54.1335 -31.5316 43.2788 308.477 PRESSAVG: 769550 -259.178 -2.36045 83.7041 -2.36045 -22.9215 20.5244 83.7041 20.5244 20.6952 GPRESSAVG: 769550 -254.849 -0.49258 85.2798 0.075655 -20.9042 27.9096 70.4492 25.0909 23.8811 ENERGY: 769550 2912.9564 12315.2910 6534.6534 254.4285 -120906.5039 1251.3948 0.0000 0.0000 32047.9508 -65589.8290 312.0781 -65366.1959 -65371.8089 309.3174 -14.6256 12.9265 458520.4529 -87.1349 -83.9573 PRESSURE: 769600 620.14 315.51 243.385 315.51 -372.78 -146.496 243.385 -146.496 11.3649 GPRESSURE: 769600 571.555 240.235 217.399 357.151 -307.672 -145.278 289.431 -82.9726 56.0722 PRESSAVG: 769600 -35.1173 106.335 53.6409 106.335 -146.898 -126.209 53.6409 -126.209 -108.017 GPRESSAVG: 769600 -26.9626 92.732 57.5255 98.6496 -149.314 -123.943 54.1219 -128.08 -115.348 ENERGY: 769600 2875.8305 12459.0249 6537.3060 257.7454 -120789.7531 1292.1108 0.0000 0.0000 31837.8269 -65529.9086 310.0320 -65308.0438 -65308.2077 309.4334 86.2417 106.6516 458352.3544 -96.6775 -97.2082 PRESSURE: 769650 248.095 -217.743 36.2902 -217.743 -282.512 -146.505 36.2902 -146.505 115.762 GPRESSURE: 769650 333.173 -71.1926 -112.469 -122.455 -262.864 -150.648 197.355 -133.94 118.391 PRESSAVG: 769650 177.226 144.786 84.0842 144.786 8.81922 -20.2847 84.0842 -20.2847 -29.8181 GPRESSAVG: 769650 162.696 163.436 73.2097 139.605 8.8999 -18.7703 78.6005 -20.1894 -21.2296 ENERGY: 769650 2834.1229 12444.4802 6538.4846 270.5391 -120799.2005 1293.0356 0.0000 0.0000 31875.1023 -65543.4357 310.3950 -65320.4106 -65325.0613 310.1899 27.1150 62.9002 458256.7493 52.0755 50.1222 PRESSURE: 769700 -81.3892 30.0804 -86.7093 30.0804 222.736 -249.622 -86.7093 -249.622 -182.614 GPRESSURE: 769700 -20.3316 -56.5707 -62.7329 111.347 207.8 -366.725 92.2257 -162.934 -134.706 PRESSAVG: 769700 144.491 -58.9461 149.307 -58.9461 -137.1 -57.5714 149.307 -57.5714 -74.089 GPRESSAVG: 769700 151.33 -72.6046 140.893 -49.1256 -134.938 -51.6407 160.036 -62.6832 -77.8356 ENERGY: 769700 2866.1097 12434.2302 6593.5945 264.4254 -120940.8011 1339.1444 0.0000 0.0000 31889.9110 -65553.3860 310.5392 -65331.9991 -65331.4207 310.0317 -13.7559 17.5875 458303.8809 -22.2329 -20.4811 PRESSURE: 769750 65.1324 -130.976 41.9993 -130.976 -644.631 -7.08076 41.9993 -7.08076 -325.943 GPRESSURE: 769750 112.634 -69.5731 121.306 -42.1928 -509.662 19.729 -63.9173 10.0834 -473.034 PRESSAVG: 769750 189.559 9.57756 2.38179 9.57756 -18.1384 -66.7918 2.38179 -66.7918 41.7234 GPRESSAVG: 769750 196.76 10.6144 11.5519 6.74892 -24.7309 -65.2635 -4.49016 -68.848 41.1046 ENERGY: 769750 2850.6867 12328.5872 6541.0234 271.1425 -120706.5420 1303.5333 0.0000 0.0000 31784.7327 -65626.8362 309.5150 -65405.0874 -65405.4877 309.7833 -301.8139 -290.0206 459082.6146 71.0480 71.0447 PRESSURE: 769800 753.541 -15.7562 59.8521 -15.7562 -95.4859 91.0802 59.8521 91.0802 -70.6347 GPRESSURE: 769800 666.517 139.774 171.774 71.7827 -11.8473 55.6496 -74.5515 83.6098 22.1676 PRESSAVG: 769800 153.498 148.516 84.5878 148.516 16.1084 154.868 84.5878 154.868 -5.77636 GPRESSAVG: 769800 150.653 147.692 85.3953 157.935 16.2104 152.538 76.854 147.512 -1.12933 ENERGY: 769800 2795.4664 12423.3866 6463.8779 267.9493 -120734.0690 1381.3295 0.0000 0.0000 31766.1195 -65635.9399 309.3337 -65415.6738 -65413.2527 308.6865 195.8069 225.6124 459196.0937 54.6101 55.2448 PRESSURE: 769850 58.9587 317.941 -100.762 317.941 173.902 16.0371 -100.762 16.0371 -154.455 GPRESSURE: 769850 37.0835 312.489 -111.961 293.427 161.443 4.54899 40.6517 5.3349 -97.6456 PRESSAVG: 769850 54.4967 25.2538 -28.6407 25.2538 -47.0522 9.86914 -28.6407 9.86914 -42.4708 GPRESSAVG: 769850 58.5991 25.9958 -26.6946 23.9367 -52.9228 12.0574 -24.6301 13.0129 -35.8426 ENERGY: 769850 2804.0524 12433.2414 6485.2587 254.0839 -120731.6366 1344.6334 0.0000 0.0000 31822.8096 -65587.5572 309.8858 -65366.9384 -65365.2859 309.2107 26.1352 33.6270 458789.6453 -11.6754 -10.0555 PRESSURE: 769900 -167.013 -65.7798 24.6185 -65.7798 -373.752 22.7297 24.6185 22.7297 349.229 GPRESSURE: 769900 -138.703 -110.755 -122.246 -119.764 -280.422 156.352 51.6992 20.4131 243.116 PRESSAVG: 769900 123.68 91.2246 -98.0575 91.2246 -60.443 -42.7196 -98.0575 -42.7196 142.094 GPRESSAVG: 769900 121.657 102.216 -95.7253 69.2423 -61.8063 -39.3093 -104.356 -45.0093 138.483 ENERGY: 769900 2853.4681 12426.4758 6515.2512 251.9566 -120844.7925 1428.5035 0.0000 0.0000 31795.3945 -65573.7429 309.6188 -65352.0531 -65355.1746 309.4780 -63.8452 -58.6697 459121.9630 68.4436 66.1111 PRESSURE: 769950 116.942 28.6451 -35.6187 28.6451 29.9104 198.726 -35.6187 198.726 5.48342 GPRESSURE: 769950 82.3046 -76.9392 -60.3805 146.671 76.1729 183.07 -65.8235 182.372 69.4726 PRESSAVG: 769950 82.9978 -21.0561 -76.0641 -21.0561 3.65799 47.484 -76.0641 47.484 25.4917 GPRESSAVG: 769950 84.5386 -28.5741 -99.1314 -5.20289 10.5222 36.4589 -68.4216 52.9669 23.9987 ENERGY: 769950 2857.2935 12341.8253 6488.4645 267.7835 -120549.6962 1242.4960 0.0000 0.0000 31679.0254 -65672.8081 308.4856 -65453.2726 -65451.1624 309.0064 50.7786 75.9834 459223.3214 37.3825 39.6865 WRITING COORDINATES TO DCD FILE AT STEP 770000 WRITING COORDINATES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 770000 -72.4294 -88.5175 -41.5849 -88.5175 -236.85 -410.862 -41.5849 -410.862 -177.685 GPRESSURE: 770000 -38.9 -106.258 84.1514 -98.4714 -243.705 -319.724 34.27 -408.054 -158.83 PRESSAVG: 770000 -137.884 -83.212 -66.351 -83.212 -69.8045 -1.44533 -66.351 -1.44533 18.2314 GPRESSAVG: 770000 -131.685 -82.2138 -56.4079 -83.6868 -75.3937 6.69266 -60.7768 -6.04601 21.2113 TIMING: 770000 CPU: 521.332, 0.0286308/step Wall: 521.332, 0.0286308/step, 1.8451 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: 770000 2854.6754 12324.8744 6546.7255 252.8665 -120848.7425 1419.3595 0.0000 0.0000 31639.7164 -65810.5248 308.1028 -65587.0059 -65603.9062 309.2467 -162.3215 -147.1448 458436.9169 -63.1525 -61.9559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 770000 PRESSURE: 770050 349.573 128.197 199.261 128.197 -119.479 276.104 199.261 276.104 165.67 GPRESSURE: 770050 481.518 38.0824 136.982 -16.2689 -107.2 133.408 110.051 386.044 162.433 PRESSAVG: 770050 223.934 57.1696 9.29988 57.1696 -55.9185 -37.601 9.29988 -37.601 50.6599 GPRESSAVG: 770050 224.437 53.035 14.48 53.1368 -57.0814 -44.7887 -0.200302 -38.7083 54.8248 ENERGY: 770050 2823.3628 12401.5877 6521.2524 244.2052 -120727.1776 1332.3727 0.0000 0.0000 31841.9195 -65562.4772 310.0718 -65344.5003 -65344.5257 308.6247 131.9215 178.9169 458511.4797 72.8917 74.0602 PRESSURE: 770100 198.775 -31.1222 -96.9321 -31.1222 -86.4813 -70.1297 -96.9321 -70.1297 265.843 GPRESSURE: 770100 173.894 -120.187 -37.2275 4.6081 -41.0113 -98.5629 36.0411 -130.062 329.12 PRESSAVG: 770100 44.4374 16.5234 -10.7866 16.5234 -38.9954 -43.8022 -10.7866 -43.8022 82.678 GPRESSAVG: 770100 39.8345 12.679 -10.1544 14.5798 -35.6943 -51.5362 -9.35888 -37.7026 82.5748 ENERGY: 770100 2810.9879 12368.1408 6463.9435 264.3496 -120845.8744 1209.7988 0.0000 0.0000 32122.9436 -65605.7102 312.8084 -65387.4949 -65382.9576 309.5275 126.0455 154.0007 459150.8291 29.3733 28.9050 PRESSURE: 770150 -333.47 -181.303 21.6695 -181.303 -133.362 174.576 21.6695 174.576 -335.598 GPRESSURE: 770150 -295.766 -1.3175 87.4777 -110.34 -95.9277 131.883 73.5069 97.0344 -374.802 PRESSAVG: 770150 11.377 -74.1305 81.2867 -74.1305 -125.108 -26.2752 81.2867 -26.2752 -67.454 GPRESSAVG: 770150 13.0639 -64.2886 88.5764 -69.9063 -133.105 -16.1347 73.4276 -35.6368 -73.6238 ENERGY: 770150 2901.4053 12424.2292 6559.2293 275.0838 -121006.7122 1377.8409 0.0000 0.0000 31710.8698 -65758.0537 308.7957 -65532.2414 -65550.1329 309.3702 -267.4765 -255.4988 459557.9179 -60.3949 -64.5549 PRESSURE: 770200 572.55 77.478 129.494 77.478 113.628 117.409 129.494 117.409 -272.571 GPRESSURE: 770200 575.525 33.653 78.2367 58.1006 32.1482 50.2057 92.8476 108.911 -149.495 PRESSAVG: 770200 52.4904 12.4815 20.5228 12.4815 -111.43 76.7374 20.5228 76.7374 50.3049 GPRESSAVG: 770200 51.0928 21.3227 10.0108 14.5373 -107.909 71.998 24.3208 85.4053 49.3351 ENERGY: 770200 2840.9565 12374.1829 6519.4012 254.7769 -120907.2079 1545.3741 0.0000 0.0000 31752.3857 -65620.1307 309.2000 -65401.3784 -65396.3476 308.8860 137.8689 152.7260 460339.0657 -2.8784 -2.4937 PRESSURE: 770250 -358.908 -123.899 -345.486 -123.899 144.241 -322.655 -345.486 -322.655 -98.9996 GPRESSURE: 770250 -322.107 -133.249 -305.394 -180.848 171.988 -317.184 -353.588 -303.673 -100.373 PRESSAVG: 770250 -99.4626 -87.6383 -22.9654 -87.6383 53.5278 16.7837 -22.9654 16.7837 44.9463 GPRESSAVG: 770250 -105.696 -93.9338 -24.9203 -83.0186 50.416 17.7778 -25.845 21.5687 49.5185 ENERGY: 770250 2862.0443 12297.7242 6497.8520 249.9205 -120726.4057 1318.4973 0.0000 0.0000 31839.5842 -65660.7831 310.0491 -65440.0693 -65444.8772 308.4177 -104.5558 -83.4973 460257.4482 -0.3295 -1.9204 PRESSURE: 770300 324.39 -247.412 -4.12015 -247.412 -119.291 -40.8142 -4.12015 -40.8142 -256.348 GPRESSURE: 770300 369.424 -84.9986 -58.8763 -206.023 -108.444 13.9597 -2.94997 -21.1105 -198.688 PRESSAVG: 770300 79.3222 100.176 -25.92 100.176 -294.076 -131.283 -25.92 -131.283 -9.25448 GPRESSAVG: 770300 82.9368 95.6966 -19.1686 107.986 -296.604 -126.982 -20.0538 -135.889 -6.82177 ENERGY: 770300 2830.0011 12487.7267 6558.5275 263.8404 -120927.8719 1395.2828 0.0000 0.0000 31815.6551 -65576.8383 309.8161 -65355.3342 -65362.1067 309.4364 -17.0831 20.7640 460645.2183 -74.6693 -73.4963 PRESSURE: 770350 203.72 148.338 26.215 148.338 92.0135 264.724 26.215 264.724 327.901 GPRESSURE: 770350 243.649 119.305 -20.4396 63.3864 127.153 261.569 66.5069 184.873 373.077 PRESSAVG: 770350 2.76132 89.5244 141.326 89.5244 -22.7191 16.8681 141.326 16.8681 -55.9166 GPRESSAVG: 770350 6.50486 94.4088 136.15 86.391 -24.85 27.6553 131.704 11.4168 -56.9404 ENERGY: 770350 2851.5100 12521.5885 6496.2477 249.5460 -120994.6087 1519.0742 0.0000 0.0000 31730.6159 -65626.0263 308.9880 -65407.2993 -65402.9512 309.8685 207.8781 247.9598 459555.0685 -25.2915 -25.0952 PRESSURE: 770400 99.5423 282.086 16.6667 282.086 200 212.37 16.6667 212.37 -337.02 GPRESSURE: 770400 89.94 280.021 45.0367 290.691 104.695 75.1477 183.67 194.841 -170.339 PRESSAVG: 770400 -93.8991 -83.3383 37.2193 -83.3383 175.122 -1.49044 37.2193 -1.49044 -22.917 GPRESSAVG: 770400 -95.6773 -82.7516 33 -90.4801 173.538 -12.9758 48.2612 1.2815 -15.5929 ENERGY: 770400 2829.8720 12477.2509 6551.5014 272.4024 -120924.5347 1347.7705 0.0000 0.0000 31748.2787 -65697.4589 309.1600 -65479.3307 -65468.8633 309.7090 -12.4926 8.0987 459792.4135 19.4353 20.7559 PRESSURE: 770450 23.7834 67.2908 112.66 67.2908 -125.444 162.351 112.66 162.351 590.144 GPRESSURE: 770450 -74.8102 85.9162 67.3229 129.975 -12.5426 244.914 131.597 232.162 655.021 PRESSAVG: 770450 -10.5296 51.8453 15.8197 51.8453 74.6077 125.976 15.8197 125.976 43.1306 GPRESSAVG: 770450 -12.2956 63.8082 13.7202 51.6846 76.8775 134.22 19.3914 130.087 40.5816 ENERGY: 770450 2866.0076 12427.5445 6486.3625 264.7779 -121176.0006 1563.2109 0.0000 0.0000 31756.7613 -65811.3359 309.2426 -65588.8599 -65597.7529 309.6479 162.8278 189.2226 458966.2678 35.7362 35.0545 PRESSURE: 770500 301.893 -135.097 109.345 -135.097 -302.224 -190.082 109.345 -190.082 -301.884 GPRESSURE: 770500 275.427 -152.482 104.237 -117.988 -251.619 -160.785 13.0069 -209.009 -230.837 PRESSAVG: 770500 52.5277 89.5105 87.1552 89.5105 -218.651 -49.6658 87.1552 -49.6658 34.3175 GPRESSAVG: 770500 43.2026 85.6949 77.3956 86.0418 -202.94 -57.849 91.5447 -42.7494 30.8012 TIMING: 770500 CPU: 535.609, 0.0285552/step Wall: 535.609, 0.0285552/step, 1.83626 hours remaining, 81347 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770500 2824.1721 12427.2126 6520.9669 276.2435 -120769.5575 1455.6209 0.0000 0.0000 31629.6895 -65635.6520 308.0052 -65413.0673 -65422.9235 309.9720 -100.7384 -69.0097 460644.1260 -43.9354 -42.9786 PRESSURE: 770550 255.456 39.0355 86.3452 39.0355 146.582 -208.342 86.3452 -208.342 128.955 GPRESSURE: 770550 315.502 -56.8864 141.536 93.9917 86.461 -242.936 66.2525 -152.204 191.935 PRESSAVG: 770550 -35.4431 -65.9681 -109.788 -65.9681 -81.9704 -53.0015 -109.788 -53.0015 -124.056 GPRESSAVG: 770550 -38.2755 -67.7304 -98.4748 -68.6469 -82.4758 -49.1193 -119.106 -77.8752 -123.187 ENERGY: 770550 2841.6313 12554.3262 6514.1859 244.8930 -120888.7921 1537.0415 0.0000 0.0000 31589.4491 -65607.2652 307.6133 -65386.9086 -65385.5263 308.6682 176.9979 197.9659 461190.1350 -80.4900 -81.3129 PRESSURE: 770600 -216.748 -191.364 -139.405 -191.364 -8.77838 -207.007 -139.405 -207.007 -120.939 GPRESSURE: 770600 -190.667 -129.42 -264.321 -105.304 -34.5776 -72.5787 -64.9755 -105.059 -79.4237 PRESSAVG: 770600 -167.878 55.2188 -159.216 55.2188 -103.019 -23.5174 -159.216 -23.5174 79.1088 GPRESSAVG: 770600 -161.268 54.3021 -159.79 63.9754 -110.569 -18.1595 -144.746 -12.0798 78.0038 ENERGY: 770600 2901.7827 12416.6737 6500.5758 266.0633 -120899.4940 1321.3108 0.0000 0.0000 31806.7205 -65686.3672 309.7291 -65466.8650 -65461.6013 309.3193 -115.4883 -101.5561 460898.0409 -63.9294 -64.6112 PRESSURE: 770650 231.84 -113.15 -227.321 -113.15 246.692 -213.163 -227.321 -213.163 61.0828 GPRESSURE: 770650 242.91 -59.587 -305.555 -201.19 283.601 -166.367 -301.796 -209.32 118.962 PRESSAVG: 770650 -144.314 -121.485 43.0296 -121.485 -48.9395 -25.2753 43.0296 -25.2753 -91.9435 GPRESSAVG: 770650 -145.544 -135.227 35.1688 -125.614 -51.2985 -20.7067 41.7318 -26.4428 -88.7361 ENERGY: 770650 2832.0819 12531.4956 6503.2702 260.7615 -121007.6882 1696.6569 0.0000 0.0000 31518.2463 -65665.1758 306.9200 -65441.6313 -65454.9282 308.6509 179.8719 215.1577 460618.0510 -95.0658 -95.1929 PRESSURE: 770700 484.968 -292.111 -197.651 -292.111 177.106 64.5719 -197.651 64.5719 109.713 GPRESSURE: 770700 516.805 -305.098 -117.668 -257.239 176.869 73.6761 -102.724 87.8685 107.265 PRESSAVG: 770700 115.929 -67.2137 31.698 -67.2137 -155.331 -45.1145 31.698 -45.1145 29.7761 GPRESSAVG: 770700 117.52 -54.3033 28.7052 -71.6289 -146.939 -53.6106 30.4459 -51.1786 17.1772 ENERGY: 770700 2811.8984 12378.4145 6515.9561 253.2878 -121016.4369 1608.5873 0.0000 0.0000 31974.8599 -65473.4329 311.3664 -65258.8038 -65240.2733 309.4637 257.2624 266.9797 459706.3380 -3.2086 -4.0806 PRESSURE: 770750 -15.6747 441.785 0.424568 441.785 -149.723 -51.0877 0.424568 -51.0877 -179.951 GPRESSURE: 770750 -32.5513 319.496 126.052 396.666 -127.87 -69.2172 -36.9797 -27.6094 -154.001 PRESSAVG: 770750 -104.951 74.8123 56.0374 74.8123 -23.3659 -103.036 56.0374 -103.036 20.9654 GPRESSAVG: 770750 -101.818 63.0345 58.0727 84.5597 -24.3613 -105.105 56.3179 -92.3835 19.6856 ENERGY: 770750 2803.7896 12345.3920 6513.3610 264.0126 -120703.9095 1316.5332 0.0000 0.0000 31870.1079 -65590.7131 310.3463 -65375.0946 -65359.0955 309.5893 -115.1165 -104.8076 460167.8166 -35.7839 -35.4978 PRESSURE: 770800 233.392 148.448 398.866 148.448 82.7245 69.7626 398.866 69.7626 527.371 GPRESSURE: 770800 177.313 39.2349 342.003 124.025 266.439 155.674 450.891 -121.003 453.381 PRESSAVG: 770800 -112.694 58.559 27.0398 58.559 -72.1957 -70.1255 27.0398 -70.1255 41.074 GPRESSAVG: 770800 -112.776 65.0651 29.7184 51.6384 -71.0077 -61.3882 24.0514 -67.0311 44.0292 ENERGY: 770800 2806.4009 12436.2512 6480.7303 263.4687 -120750.0065 1449.8684 0.0000 0.0000 31713.3109 -65599.9762 308.8195 -65381.2162 -65380.4467 308.8029 281.1626 299.0443 459666.8877 -47.9386 -46.5847 PRESSURE: 770850 -342.735 132.624 -64.9055 132.624 -328.775 -90.7871 -64.9055 -90.7871 68.671 GPRESSURE: 770850 -213.256 98.9822 -40.3253 110.279 -331.551 -86.3432 -134.677 -186.136 48.7178 PRESSAVG: 770850 -68.058 53.0895 134.733 53.0895 70.2093 -81.4121 134.733 -81.4121 -25.4392 GPRESSAVG: 770850 -66.7813 55.2442 140.131 51.402 68.9856 -84.36 147.403 -93.4224 -28.186 ENERGY: 770850 2920.3901 12257.7128 6537.7066 271.8617 -120655.6766 1121.7969 0.0000 0.0000 31784.7145 -65761.4939 309.5148 -65541.6716 -65540.4197 308.3667 -200.9461 -165.3629 458976.8590 -7.7626 -8.6606 PRESSURE: 770900 -128.727 281.942 -34.6349 281.942 -28.9108 -404.509 -34.6349 -404.509 120.165 GPRESSURE: 770900 -111.25 422.05 -98.6968 208.814 30.6206 -365.859 -182.622 -306.995 110.73 PRESSAVG: 770900 5.81561 -132.246 55.327 -132.246 -30.7084 -32.8737 55.327 -32.8737 28.1173 GPRESSAVG: 770900 -0.049958 -130.638 61.4242 -118.339 -32.2429 -33.5699 33.7911 -29.9563 26.287 ENERGY: 770900 2816.9442 12467.5908 6585.6605 284.1246 -121110.2305 1590.9924 0.0000 0.0000 31581.4953 -65783.4227 307.5359 -65563.8490 -65562.7603 308.1789 -12.4909 10.0334 459708.8805 1.0748 -2.0020 PRESSURE: 770950 -90.7314 -85.3509 -33.4122 -85.3509 -127.613 59.3173 -33.4122 59.3173 -201.269 GPRESSURE: 770950 -68.251 111.649 127.121 4.06103 -64.5506 126.222 10.2495 40.2978 -204.308 PRESSAVG: 770950 91.3466 84.0029 -0.853513 84.0029 12.9132 -58.2851 -0.853513 -58.2851 -61.927 GPRESSAVG: 770950 87.5355 77.2389 9.58243 74.7429 9.99726 -60.5075 4.18795 -58.7337 -54.868 ENERGY: 770950 2840.8826 12414.8907 6537.2267 269.5788 -120977.2067 1425.7311 0.0000 0.0000 31822.1490 -65666.7477 309.8793 -65449.6732 -65438.7001 309.0710 -139.8712 -112.3699 459513.7223 14.1109 14.2216 WRITING COORDINATES TO DCD FILE AT STEP 771000 WRITING COORDINATES TO RESTART FILE AT STEP 771000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 771000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 771000 57.6565 55.128 112.795 55.128 -152.308 -65.8801 112.795 -65.8801 -313.479 GPRESSURE: 771000 135.257 75.058 -7.66117 -89.6633 -101.102 -11.7712 60.1869 -41.154 -360.689 PRESSAVG: 771000 -36.5374 45.941 -58.2267 45.941 40.5199 -29.0761 -58.2267 -29.0761 66.6184 GPRESSAVG: 771000 -29.2269 55.2347 -66.2144 47.048 39.7388 -31.99 -54.6003 -34.7037 68.1456 TIMING: 771000 CPU: 549.918, 0.0286169/step Wall: 549.918, 0.0286169/step, 1.83625 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: 771000 2788.3848 12479.3013 6564.2580 269.8879 -121205.1566 1536.8442 0.0000 0.0000 31824.7909 -65741.6895 309.9051 -65520.4728 -65520.0566 309.2832 -136.0434 -108.8446 459695.9033 23.5337 26.2192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 771000 PRESSURE: 771050 -13.9882 124.051 111.071 124.051 581.643 -28.579 111.071 -28.579 -135.813 GPRESSURE: 771050 -12.3532 71.566 86.1633 73.4825 610.03 64.8621 113.073 -71.3123 -154.612 PRESSAVG: 771050 62.5476 -105.076 -18.0579 -105.076 -26.029 -17.458 -18.0579 -17.458 -57.4789 GPRESSAVG: 771050 60.3349 -109.082 -24.0493 -107.865 -22.8314 -16.9085 -23.5523 -8.00129 -59.4126 ENERGY: 771050 2749.0871 12397.3575 6551.5774 267.8788 -121106.5248 1565.1228 0.0000 0.0000 31913.6280 -65661.8732 310.7701 -65438.2600 -65447.2543 309.8522 143.9471 147.6881 460256.5157 -6.9867 -7.3031 PRESSURE: 771100 254.708 -105.476 -14.6336 -105.476 40.6752 46.5976 -14.6336 46.5976 121.61 GPRESSURE: 771100 308.021 -104.592 -79.0461 -26.6518 24.6085 142.449 18.1971 134.791 208.078 PRESSAVG: 771100 -78.325 -16.195 -52.9199 -16.195 38.6114 68.4878 -52.9199 68.4878 21.4611 GPRESSAVG: 771100 -69.0769 -13.8983 -48.5508 -18.3593 36.9121 78.1581 -58.0159 60.9797 17.1234 ENERGY: 771100 2767.0847 12433.1377 6555.5588 255.9421 -120861.9583 1274.2175 0.0000 0.0000 32007.8576 -65568.1598 311.6877 -65346.5358 -65349.9272 309.4884 138.9977 180.2359 460250.4639 -6.0842 -5.0138 PRESSURE: 771150 -160.718 135.301 -152.792 135.301 -551.684 -93.5831 -152.792 -93.5831 140.529 GPRESSURE: 771150 -160.582 51.6452 -109.556 75.7856 -482.998 -111.885 -62.9608 -72.8815 176.906 PRESSAVG: 771150 21.1287 -27.3054 87.9012 -27.3054 -51.0958 75.4184 87.9012 75.4184 -117.69 GPRESSAVG: 771150 10.9923 -27.1671 80.7033 -32.3852 -38.0488 68.8778 104.341 78.8822 -113.193 ENERGY: 771150 2867.6785 12457.8139 6523.7695 243.7507 -120787.7107 1384.5289 0.0000 0.0000 31714.2787 -65595.8904 308.8289 -65371.0132 -65383.5339 309.5417 -190.6242 -155.5578 460042.4540 -49.2192 -46.7498 PRESSURE: 771200 -147.754 -93.8633 10.8752 -93.8633 -81.3073 72.5722 10.8752 72.5722 176.386 GPRESSURE: 771200 -71.6767 -95.1959 -180.058 -49.6482 -160.264 40.5812 62.2975 71.306 256.733 PRESSAVG: 771200 -195.326 14.7719 -82.0092 14.7719 -116.342 13.3826 -82.0092 13.3826 -7.98758 GPRESSAVG: 771200 -181.494 19.3889 -90.3979 24.2274 -133.676 -1.31357 -83.6969 5.93123 2.16234 ENERGY: 771200 2841.9807 12466.2021 6534.8722 265.4660 -121137.4532 1489.2714 0.0000 0.0000 31879.1077 -65660.5531 310.4340 -65441.0994 -65433.8325 309.4007 -17.5585 8.2640 460288.7444 -106.5518 -104.3359 PRESSURE: 771250 135.209 8.58387 156.06 8.58387 -336.379 175.539 156.06 175.539 39.243 GPRESSURE: 771250 202.624 63.0913 132.127 -15.0587 -377.632 25.6659 56.2866 212.533 28.7681 PRESSAVG: 771250 -48.4466 16.236 -25.5507 16.236 -154.845 49.2176 -25.5507 49.2176 38.4466 GPRESSAVG: 771250 -47.5352 20.5441 -23.5413 5.62754 -154.888 51.8863 -40.1303 58.644 32.7234 ENERGY: 771250 2868.7034 12537.1314 6533.0148 242.8374 -120603.5387 1151.4274 0.0000 0.0000 31536.8199 -65733.6045 307.1008 -65509.7951 -65520.6352 309.1887 -53.9755 -48.7466 459867.9059 -54.9484 -56.5666 PRESSURE: 771300 -425.653 312.494 39.0221 312.494 -127.352 181.248 39.0221 181.248 -180.158 GPRESSURE: 771300 -385.725 306.924 120.438 241.997 -181.7 146.61 -57.1734 113.69 -122.096 PRESSAVG: 771300 -140.589 6.84678 -17.6097 6.84678 -104.431 22.1553 -17.6097 22.1553 -78.4556 GPRESSAVG: 771300 -144.15 -4.90985 -24.4964 9.37707 -99.9854 17.4465 -15.9839 19.0066 -71.8515 ENERGY: 771300 2811.1544 12310.3297 6593.9995 275.8715 -120780.2830 1419.2816 0.0000 0.0000 31718.2333 -65651.4130 308.8674 -65432.2083 -65428.4228 308.6772 -244.3880 -229.8404 459673.8138 -107.8253 -105.3288 PRESSURE: 771350 -47.4446 244.923 -115.302 244.923 65.0802 142.771 -115.302 142.771 210.442 GPRESSURE: 771350 141.531 279.371 -56.969 251.492 91.5507 202.728 -100.565 263.972 82.9052 PRESSAVG: 771350 64.9771 129.456 -43.3105 129.456 -141.315 142.665 -43.3105 142.665 135.522 GPRESSAVG: 771350 69.4523 145.313 -32.2324 122.76 -143.142 137.309 -46.8953 140.034 132.126 ENERGY: 771350 2889.4434 12475.7919 6471.5795 254.3933 -121014.1240 1528.1676 0.0000 0.0000 31864.4082 -65530.3401 310.2908 -65314.4157 -65299.3247 309.5440 76.0259 105.3289 458666.9883 19.7282 19.4788 PRESSURE: 771400 -119.454 -59.8644 -395.635 -59.8644 -69.5987 -24.4479 -395.635 -24.4479 329.491 GPRESSURE: 771400 -130.201 -218.042 -264.827 -73.8576 -11.0826 -84.6751 -546.548 56.5805 355.505 PRESSAVG: 771400 68.9978 34.7701 -71.3082 34.7701 -156.383 44.2582 -71.3082 44.2582 74.8137 GPRESSAVG: 771400 68.5352 24.3634 -76.2715 41.0083 -155.161 44.5716 -70.0732 44.8463 78.1913 ENERGY: 771400 2842.0128 12483.0226 6515.3135 240.5116 -120706.9576 1320.3142 0.0000 0.0000 31840.0591 -65465.7237 310.0537 -65246.6036 -65241.8631 310.0590 46.8127 71.4069 459307.7410 -4.1905 -2.8114 PRESSURE: 771450 -675.578 -402.929 166.31 -402.929 -435.959 -47.7673 166.31 -47.7673 -121.152 GPRESSURE: 771450 -733.588 -275.394 153.351 -344.977 -314.056 -70.9353 90.3931 -124.533 -82.219 PRESSAVG: 771450 -165.253 117 -82.0577 117 -98.1661 96.726 -82.0577 96.726 -49.8085 GPRESSAVG: 771450 -170.56 112.277 -90.4739 115.646 -91.4023 97.0302 -78.3782 88.4501 -46.0056 ENERGY: 771450 2976.3290 12470.4057 6547.1640 281.8719 -120902.8573 1376.5490 0.0000 0.0000 31826.1145 -65424.4232 309.9179 -65202.0130 -65209.9269 310.3504 -410.8965 -376.6212 459552.7943 -104.4091 -102.6561 PRESSURE: 771500 288.055 -9.78187 -57.5428 -9.78187 312.902 67.4908 -57.5428 67.4908 -90.8071 GPRESSURE: 771500 403.492 0.427084 -97.6261 11.1963 81.8602 119.281 -130.516 126.55 97.6488 PRESSAVG: 771500 -6.34263 -34.2391 73.5071 -34.2391 -88.9779 92.3771 73.5071 92.3771 -9.92511 GPRESSAVG: 771500 -0.447929 -34.0386 75.1958 -29.1367 -91.9745 104.986 65.7361 86.4494 -7.41948 TIMING: 771500 CPU: 564.17, 0.028504/step Wall: 564.17, 0.028504/step, 1.82505 hours remaining, 81335 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 771500 2890.1562 12476.2262 6482.9817 260.4694 -120991.3430 1641.9893 0.0000 0.0000 31831.0945 -65408.4257 309.9664 -65184.8578 -65194.7034 310.7028 170.0499 194.3337 459469.5928 -35.0819 -33.2806 PRESSURE: 771550 148.152 -217.381 43.1485 -217.381 -192.076 69.3994 43.1485 69.3994 274.099 GPRESSURE: 771550 142.809 -227.609 89.6711 -159.609 -95.6177 50.7181 15.02 76.2434 241.729 PRESSAVG: 771550 78.0038 -76.1318 -9.55799 -76.1318 131.251 40.5441 -9.55799 40.5441 -36.6888 GPRESSAVG: 771550 74.321 -78.4592 -7.8751 -74.3756 123.612 35.4307 -11.9037 43.7288 -22.4194 ENERGY: 771550 2889.8488 12352.5627 6527.4234 267.0443 -120766.7998 1465.1427 0.0000 0.0000 31807.7967 -65456.9812 309.7396 -65234.2134 -65239.6630 310.1609 76.7250 96.3069 460279.0246 57.5220 58.5044 PRESSURE: 771600 -31.4213 58.8508 129.221 58.8508 -140.717 13.0152 129.221 13.0152 -153.869 GPRESSURE: 771600 -20.8918 -36.4744 144.776 -26.4899 -160.535 99.4434 17.55 111.467 -86.0246 PRESSAVG: 771600 -74.2682 -20.8758 -4.84015 -20.8758 -108.268 -62.9022 -4.84015 -62.9022 -16.1479 GPRESSAVG: 771600 -75.9842 -15.815 -2.40701 -30.6732 -96.3479 -62.0296 -2.92726 -57.6084 -22.2978 ENERGY: 771600 2902.1091 12386.6964 6553.1219 273.0453 -121105.0770 1561.3723 0.0000 0.0000 31976.7535 -65451.9786 311.3848 -65232.7229 -65227.0983 310.5127 -108.6689 -89.1506 460057.7296 -66.2282 -64.8766 PRESSURE: 771650 -261.671 -55.037 92.95 -55.037 -20.3266 -127.771 92.95 -127.771 -539.867 GPRESSURE: 771650 -112.803 -22.3998 66.7943 -15.0921 -144.965 -12.4975 118.746 -100.334 -521.338 PRESSAVG: 771650 -83.6283 -8.93317 175.402 -8.93317 -136.112 21.129 175.402 21.129 40.5383 GPRESSAVG: 771650 -83.872 -3.97421 172.395 -7.81863 -138.736 29.8943 172.176 8.75526 38.4684 ENERGY: 771650 2891.6306 12550.7841 6545.4435 237.1263 -120922.3239 1553.3436 0.0000 0.0000 31657.5168 -65486.4791 308.2762 -65263.5404 -65270.5360 310.3905 -273.9549 -259.7017 460518.3463 -59.7340 -61.3800 PRESSURE: 771700 90.3587 9.23903 -37.0794 9.23903 -92.2577 373.722 -37.0794 373.722 263.422 GPRESSURE: 771700 129.88 24.8512 -48.6944 -104.16 -96.2034 311.365 -23.1132 364.336 280.212 PRESSAVG: 771700 -192.246 -101.911 21.1131 -101.911 -190.182 23.0525 21.1131 23.0525 -40.4762 GPRESSAVG: 771700 -187.137 -104.73 19.3299 -103.683 -193.892 21.9569 25.3446 18.3848 -45.3547 ENERGY: 771700 2868.4863 12393.2814 6482.8663 248.6089 -120814.1383 1477.8594 0.0000 0.0000 31894.3439 -65448.6919 310.5823 -65225.5557 -65235.7503 309.7265 87.1744 104.6293 460663.0179 -140.9680 -142.1281 PRESSURE: 771750 159.629 -134.825 160.376 -134.825 -142.619 26.6052 160.376 26.6052 -95.9799 GPRESSURE: 771750 73.517 -44.8177 131.654 77.4184 -73.4888 24.2014 135.554 -37.3134 -65.1194 PRESSAVG: 771750 7.45172 0.789108 -29.0124 0.789108 36.6255 59.7074 -29.0124 59.7074 -45.701 GPRESSAVG: 771750 -0.867476 0.324828 -24.3693 14.0884 38.4369 48.2443 -41.2474 54.4173 -40.707 ENERGY: 771750 2893.5597 12536.6305 6494.2841 246.4272 -120802.4090 1509.6564 0.0000 0.0000 31538.2807 -65583.5705 307.1151 -65362.2305 -65365.9047 309.5116 -26.3234 -21.6971 460400.1608 -0.5412 -1.0459 PRESSURE: 771800 -655.292 -213.999 277.428 -213.999 133.809 192.429 277.428 192.429 2.27589 GPRESSURE: 771800 -560.615 -155.856 375.653 -276.41 62.5171 196.71 405.056 282.572 34.7653 PRESSAVG: 771800 20.6042 35.0486 200.482 35.0486 58.0067 114.956 200.482 114.956 -24.4748 GPRESSAVG: 771800 25.4928 47.1841 200.371 28.7644 59.8388 114.74 219.469 127.191 -16.7893 ENERGY: 771800 2872.4056 12272.6911 6540.7389 267.6974 -120645.2215 1408.9194 0.0000 0.0000 31828.9894 -65453.7797 309.9459 -65233.9772 -65235.0072 309.3754 -173.0689 -154.4440 459784.1400 18.0454 22.8475 PRESSURE: 771850 -421.109 -42.2273 130.768 -42.2273 150.046 -33.3347 130.768 -33.3347 -220.499 GPRESSURE: 771850 -408.511 -158.739 116.401 -94.2281 108.645 -49.6152 62.0577 64.6417 -127.328 PRESSAVG: 771850 -83.3407 -25.1286 46.3889 -25.1286 135.864 58.3104 46.3889 58.3104 -68.7112 GPRESSAVG: 771850 -85.6816 -39.6332 46.9302 -30.9692 132.411 68.3567 42.6755 46.6828 -61.9528 ENERGY: 771850 2880.8623 12499.2935 6548.5354 286.5657 -120803.0752 1369.6252 0.0000 0.0000 31799.6223 -65418.5708 309.6600 -65202.7176 -65184.8810 310.6440 -163.8543 -142.3978 459625.1136 -5.3961 -5.0744 PRESSURE: 771900 2.83433 89.8651 -208.669 89.8651 -369.157 59.0673 -208.669 59.0673 87.7163 GPRESSURE: 771900 -9.28017 90.9117 -169.563 161.53 -245.827 173.261 -342.898 8.90311 21.7609 PRESSAVG: 771900 -8.17703 -91.2889 -1.72008 -91.2889 12.9404 8.2217 -1.72008 8.2217 67.8494 GPRESSAVG: 771900 -0.988372 -88.0894 -9.03345 -86.086 12.406 12.2777 -6.89767 10.5104 60.7465 ENERGY: 771900 2911.7026 12411.1709 6498.2460 254.9422 -120948.3530 1343.4430 0.0000 0.0000 31987.4414 -65541.4069 311.4889 -65322.4451 -65316.8350 310.3729 -92.8687 -77.7821 459855.9500 24.2043 24.0547 PRESSURE: 771950 -48.3712 37.7617 149.626 37.7617 107.559 -98.9083 149.626 -98.9083 -208.043 GPRESSURE: 771950 -116.33 -26.482 49.9834 35.455 64.8017 -82.991 171.298 -192.98 -93.1647 PRESSAVG: 771950 -41.655 43.2882 138.07 43.2882 2.48416 -31.0282 138.07 -31.0282 -42.5912 GPRESSAVG: 771950 -43.8975 46.8929 133.646 37.1641 4.45972 -41.0325 144.107 -27.8688 -43.2547 ENERGY: 771950 2857.6791 12431.4828 6563.2273 255.0243 -120768.8881 1251.3030 0.0000 0.0000 31841.1859 -65568.9857 310.0647 -65345.3704 -65361.3268 311.2325 -49.6183 -48.2310 459338.3008 -27.2540 -27.5642 PRESSURE: 772000 240.22 119.85 237.943 119.85 180.879 88.5436 237.943 88.5436 282.653 GPRESSURE: 772000 240.094 67.2207 258.973 77.9523 168.857 13.5228 231.658 -43.8256 320.717 PRESSAVG: 772000 -149.407 5.88033 234.468 5.88033 -141.542 8.37028 234.468 8.37028 -86.3707 GPRESSAVG: 772000 -137.819 4.76181 233.896 10.6972 -146.96 20.6424 229.803 -0.904413 -91.1479 TIMING: 772000 CPU: 578.404, 0.0284686/step Wall: 578.404, 0.0284686/step, 1.81883 hours remaining, 81476 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 772000 2850.9864 12555.3217 6540.2172 274.7050 -120885.1209 1289.6056 0.0000 0.0000 31835.7556 -65538.5295 310.0118 -65320.6853 -65314.5681 309.8697 234.5841 243.2228 458696.3030 -125.7729 -125.3089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 772000 WRITING COORDINATES TO DCD FILE AT STEP 772000 WRITING COORDINATES TO RESTART FILE AT STEP 772000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 772000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 772050 223.505 -213.18 228.194 -213.18 -321.493 -42.1835 228.194 -42.1835 -861.406 GPRESSURE: 772050 184.309 -241.892 151.19 -58.7066 -187.851 -17.7963 266.397 -94.4334 -863.419 PRESSAVG: 772050 34.319 37.4634 99.5907 37.4634 6.89925 20.9253 99.5907 20.9253 50.7095 GPRESSAVG: 772050 37.3682 34.2218 105.932 43.2054 5.37046 10.5862 108.665 18.7104 54.3031 ENERGY: 772050 2912.1272 12495.4244 6534.0971 260.5869 -120491.7131 1054.1320 0.0000 0.0000 31805.1311 -65430.2143 309.7136 -65209.1387 -65215.7632 310.1323 -319.7981 -288.9869 459309.8593 30.6426 32.3473 PRESSURE: 772100 -328.504 -25.5066 488.321 -25.5066 -335.166 -79.4243 488.321 -79.4243 -307.647 GPRESSURE: 772100 -219.062 -68.9288 442.341 37.638 -381.576 -110.589 443.473 -4.81444 -340.789 PRESSAVG: 772100 -32.7167 -38.8705 -11.211 -38.8705 -81.8963 38.8354 -11.211 38.8354 -12.3537 GPRESSAVG: 772100 -33.3737 -44.8172 -3.1421 -39.9977 -81.8703 38.7285 -23.612 46.6819 -13.3798 ENERGY: 772100 2986.0155 12387.1361 6512.5081 269.6275 -120630.5638 1287.8463 0.0000 0.0000 31804.4789 -65382.9515 309.7073 -65159.0623 -65174.6522 310.2478 -323.7723 -313.8091 459785.0818 -42.3222 -42.8746 PRESSURE: 772150 -8.6334 4.40177 416.03 4.40177 -137.602 -29.3824 416.03 -29.3824 -189.163 GPRESSURE: 772150 -69.9499 -4.277 357.307 -22.4923 -107.029 -6.96251 359.326 20.3913 -85.9647 PRESSAVG: 772150 -48.4941 -11.2296 212.173 -11.2296 -17.5268 97.9294 212.173 97.9294 116.965 GPRESSAVG: 772150 -48.6667 -1.51281 201.832 -20.3972 -26.9223 95.3687 213.875 109.393 115.323 ENERGY: 772150 2879.3511 12455.7030 6618.1128 245.9767 -120868.7002 1335.0765 0.0000 0.0000 32121.5869 -65212.8933 312.7952 -64995.1473 -64979.7574 312.0843 -111.7992 -87.6478 459242.7763 16.9813 13.2446 PRESSURE: 772200 -571.718 134.537 90.9525 134.537 -349.703 -187.037 90.9525 -187.037 382.906 GPRESSURE: 772200 -532.957 2.22914 3.62707 26.623 -311.01 -40.7578 173.078 -163.07 352.231 PRESSAVG: 772200 -128.829 -150.777 26.2621 -150.777 -111.286 -70.2043 26.2621 -70.2043 64.5939 GPRESSAVG: 772200 -127.025 -157.676 22.1746 -147.677 -103.28 -66.655 32.8829 -74.7776 53.1343 ENERGY: 772200 2908.0059 12475.5503 6534.6934 259.4806 -120713.5721 1309.7132 0.0000 0.0000 31983.3105 -65242.8183 311.4487 -65022.4883 -65016.0947 311.4333 -179.5048 -163.9121 459757.4416 -58.5071 -59.0570 PRESSURE: 772250 -571.068 -158.346 -81.7374 -158.346 -373.814 315.514 -81.7374 315.514 -257.998 GPRESSURE: 772250 -664.232 -65.7912 -90.5011 -243.602 -254.639 64.9175 -7.93178 418.399 -260.831 PRESSAVG: 772250 -359.66 -12.6081 69.3974 -12.6081 -65.7365 50.5348 69.3974 50.5348 74.2225 GPRESSAVG: 772250 -366.94 -17.2539 72.9311 -16.1419 -69.2773 39.9402 72.6197 47.6227 83.1767 ENERGY: 772250 2911.0934 12397.2049 6571.0545 261.6576 -120816.3549 1323.7109 0.0000 0.0000 32007.5817 -65344.0520 311.6850 -65116.9423 -65133.4736 311.5322 -400.9601 -393.2344 460779.7090 -117.0580 -117.6802 PRESSURE: 772300 -485.652 -127.451 -183.142 -127.451 -390.731 -107.924 -183.142 -107.924 190.299 GPRESSURE: 772300 -465.204 -17.3215 -52.5273 10.4119 -251.339 -77.9948 -274.887 -200.177 96.3208 PRESSAVG: 772300 -30.7908 -90.8487 -26.4842 -90.8487 -58.6902 15.5535 -26.4842 15.5535 -71.737 GPRESSAVG: 772300 -29.5574 -81.7824 -23.6614 -95.746 -60.1621 20.6101 -35.3152 5.32995 -75.69 ENERGY: 772300 2913.5881 12444.8353 6537.5515 260.1525 -120855.1046 1400.9854 0.0000 0.0000 31897.4689 -65400.5229 310.6128 -65181.8033 -65170.0888 311.0472 -228.6948 -206.7406 459975.3147 -53.7393 -55.1365 PRESSURE: 772350 -42.3512 -147.557 -43.1053 -147.557 388.208 -35.1116 -43.1053 -35.1116 -632.908 GPRESSURE: 772350 -74.9501 -146.075 -116.643 -93.5087 343.317 -137.363 -119.438 31.471 -513.678 PRESSAVG: 772350 -162.976 97.8368 27.094 97.8368 107.985 -40.7777 27.094 -40.7777 -41.83 GPRESSAVG: 772350 -166.585 94.2731 22.3063 99.1482 105.582 -38.4155 28.1465 -31.9863 -38.5578 ENERGY: 772350 2818.0388 12527.9612 6539.3610 271.4084 -121021.9887 1452.7257 0.0000 0.0000 31937.8018 -65474.6919 311.0055 -65254.2698 -65252.6165 310.2217 -95.6839 -81.7703 460058.4233 -32.2737 -33.1873 LDB: TIME 596.59 LOAD: AVG 2.64347 MAX 2.7407 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.802469 LDB: TIME 596.592 LOAD: AVG 2.64347 MAX 2.69608 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.802469 PRESSURE: 772400 64.7851 48.0466 1.93371 48.0466 221.73 -145.726 1.93371 -145.726 -7.33619 GPRESSURE: 772400 88.179 -69.5929 11.807 175.069 258.773 -88.3109 91.9365 -124.438 -8.11545 PRESSAVG: 772400 26.3238 102.265 38.7713 102.265 220.928 -9.41662 38.7713 -9.41662 -56.1241 GPRESSAVG: 772400 29.8598 101.977 33.8649 95.1846 214.806 -17.2458 41.2779 -13.5762 -46.5103 ENERGY: 772400 2837.6592 12532.6784 6501.8348 254.7661 -121052.3640 1613.0736 0.0000 0.0000 31821.5771 -65490.7748 309.8738 -65269.9045 -65268.3057 310.2539 93.0595 112.9454 459963.1438 63.7092 66.0519 PRESSURE: 772450 -327.162 -144.393 183.053 -144.393 -272.02 -127.841 183.053 -127.841 -245.54 GPRESSURE: 772450 -302.271 -134.464 129.566 -126.356 -230.193 110.246 203.607 -52.0897 -217.37 PRESSAVG: 772450 16.5602 78.6712 94.3646 78.6712 40.2388 89.8017 94.3646 89.8017 -30.3925 GPRESSAVG: 772450 9.32664 87.8575 100.147 66.6673 45.5288 84.7162 87.8243 93.7308 -33.2467 ENERGY: 772450 2811.5020 12411.1302 6535.6188 263.8150 -120737.8113 1336.0224 0.0000 0.0000 31854.6152 -65525.1078 310.1955 -65305.9864 -65296.2047 309.3531 -281.5741 -249.9446 461178.8475 8.8022 7.2029 PRESSURE: 772500 -413.026 40.6217 -83.7797 40.6217 332.761 -210.477 -83.7797 -210.477 126.941 GPRESSURE: 772500 -251.087 77.5325 -58.393 -92.7158 374.87 -89.8692 -23.6547 -77.5601 43.0115 PRESSAVG: 772500 -199.392 -76.0945 117.742 -76.0945 -79.5936 -86.2577 117.742 -86.2577 32.9529 GPRESSAVG: 772500 -190.112 -79.6436 118.782 -57.0878 -82.762 -74.6913 118.389 -86.2282 28.1601 TIMING: 772500 CPU: 592.717, 0.0286255/step Wall: 592.717, 0.0286255/step, 1.82487 hours remaining, 81372 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 772500 2802.5322 12432.3193 6478.4926 276.5082 -121144.9304 1615.8318 0.0000 0.0000 31847.1780 -65692.0683 310.1231 -65472.5062 -65465.9267 309.2246 15.5585 55.5981 461088.3219 -82.0108 -81.5714 PRESSURE: 772550 -44.5997 -76.307 56.9143 -76.307 72.8979 -73.6124 56.9143 -73.6124 -54.7804 GPRESSURE: 772550 11.5292 -187.614 115.202 -32.2458 55.7289 -34.1003 -49.4408 -80.7881 -55.4156 PRESSAVG: 772550 -145.394 -31.1275 83.319 -31.1275 -43.7735 2.09506 83.319 2.09506 43.2433 GPRESSAVG: 772550 -144.34 -34.2225 76.2363 -38.5092 -42.2458 6.56825 89.048 -0.122641 39.5039 ENERGY: 772550 2913.7422 12534.5647 6517.9580 270.0434 -121177.0261 1523.9347 0.0000 0.0000 31754.6755 -65662.1077 309.2223 -65442.4802 -65435.8705 309.6341 -8.8274 3.9475 460634.2268 -48.6412 -49.0272 PRESSURE: 772600 60.5909 -158.147 -34.4184 -158.147 31.8894 252.983 -34.4184 252.983 30.7447 GPRESSURE: 772600 -46.7296 -242.42 -22.6636 -139.087 125.1 127.672 68.7735 186.313 180.684 PRESSAVG: 772600 -16.47 16.6492 66.3923 16.6492 -181.631 -29.5063 66.3923 -29.5063 7.96555 GPRESSAVG: 772600 -17.5109 17.7672 63.4814 13.1154 -178.819 -32.1592 68.4747 -32.2459 12.3266 ENERGY: 772600 2846.8359 12445.0018 6536.2786 268.3032 -120849.6631 1433.5051 0.0000 0.0000 31797.8277 -65521.9107 309.6425 -65301.7025 -65298.3832 309.8035 41.0750 86.3514 460084.4722 -63.3784 -61.3344 PRESSURE: 772650 -54.5302 -31.91 152.171 -31.91 -22.1859 -303.354 152.171 -303.354 779.04 GPRESSURE: 772650 31.7783 -66.2221 183.758 40.0467 8.03111 -300.002 130.306 -298.032 768.504 PRESSAVG: 772650 -48.5828 23.4761 8.92936 23.4761 -89.7268 15.4558 8.92936 15.4558 57.3665 GPRESSAVG: 772650 -55.147 22.4815 3.92605 25.1693 -90.0969 19.1847 13.1895 8.88466 65.7654 ENERGY: 772650 2894.8902 12392.3878 6505.7461 267.3774 -120876.4368 1762.3381 0.0000 0.0000 31741.9385 -65311.7588 309.0982 -65087.3113 -65101.2559 309.4436 234.1080 269.4377 460534.5009 -26.9810 -26.4928 PRESSURE: 772700 64.8862 -125.803 -39.3895 -125.803 -349.305 274.904 -39.3895 274.904 102.591 GPRESSURE: 772700 55.5083 -74.8974 -36.7245 -85.7208 -358.315 310.49 -155.446 173.63 181.726 PRESSAVG: 772700 34.3975 -30.7657 18.541 -30.7657 -168.047 -41.2345 18.541 -41.2345 24.7482 GPRESSAVG: 772700 46.8211 -26.3541 16.5093 -26.2352 -168.764 -52.9243 12.3561 -33.6039 16.4382 ENERGY: 772700 2935.0138 12437.7705 6518.0056 265.0250 -120589.6317 1263.3482 0.0000 0.0000 31706.9225 -65463.5460 308.7573 -65242.8465 -65238.1495 309.5615 -60.6093 -40.3603 461456.0282 -36.3005 -35.1683 PRESSURE: 772750 -81.7209 128.143 -157.691 128.143 -307.948 60.7974 -157.691 60.7974 381.208 GPRESSURE: 772750 -108 167.412 -145.384 13.9163 -228.288 60.7894 -63.7828 0.39201 424.898 PRESSAVG: 772750 -68.7559 53.4463 -32.5419 53.4463 -231.75 18.1507 -32.5419 18.1507 -50.1191 GPRESSAVG: 772750 -68.4237 55.855 -29.4485 39.8511 -237.17 11.4263 -32.4653 12.3083 -38.0514 ENERGY: 772750 2881.3125 12463.5526 6522.6535 236.7161 -120936.3183 1512.9556 0.0000 0.0000 31819.1294 -65499.9986 309.8499 -65282.4872 -65268.0370 309.2043 -2.8202 29.5368 460399.0136 -116.8751 -114.5485 PRESSURE: 772800 -187.612 -99.4191 -58.1216 -99.4191 180.497 116.915 -58.1216 116.915 -360.565 GPRESSURE: 772800 -100.387 22.6537 -57.5401 86.1546 140.826 174.044 -117.709 64.1142 -329.172 PRESSAVG: 772800 10.5152 30.9385 -45.0148 30.9385 -111.468 94.8647 -45.0148 94.8647 12.0655 GPRESSAVG: 772800 6.88216 27.045 -45.4139 45.3362 -111.66 95.1368 -37.9178 102.53 11.2531 ENERGY: 772800 2885.0175 12324.6298 6520.2096 256.5712 -120544.7298 1098.8109 0.0000 0.0000 31991.9469 -65467.5440 311.5328 -65245.6896 -65248.0402 310.2247 -122.5602 -96.2443 460107.4707 -29.6290 -31.1749 PRESSURE: 772850 -285.985 142.763 104.384 142.763 -452.729 78.7682 104.384 78.7682 446.697 GPRESSURE: 772850 -131.175 216.346 109.998 177.661 -389.004 65.0231 40.4216 130.66 334.344 PRESSAVG: 772850 -56.2331 125.776 127.014 125.776 -171.085 -54.9653 127.014 -54.9653 34.4626 GPRESSAVG: 772850 -43.0282 134.525 128.433 124.707 -176.96 -52.0473 117.632 -61.7335 33.5814 ENERGY: 772850 2955.7266 12469.3096 6454.7433 259.4622 -120662.1825 1275.7844 0.0000 0.0000 31859.6179 -65387.5385 310.2442 -65160.3879 -65182.5797 310.8320 -97.3387 -61.9451 459430.1903 -64.2851 -62.1355 PRESSURE: 772900 213.182 67.6581 307.677 67.6581 -176.251 -108.648 307.677 -108.648 -176.626 GPRESSURE: 772900 75.6937 -11.1412 356.168 151.715 -48.001 -57.3237 234.515 -134.504 -113.193 PRESSAVG: 772900 -11.6343 -38.9713 96.8069 -38.9713 -43.7024 95.3776 96.8069 95.3776 117.234 GPRESSAVG: 772900 -18.3344 -41.211 114.794 -48.7871 -41.2926 103.124 97.86 96.5031 123.811 ENERGY: 772900 2933.5987 12449.0932 6531.1356 253.3274 -120814.5174 1369.3761 0.0000 0.0000 31875.1685 -65402.8179 310.3956 -65177.8582 -65185.6407 310.4857 -46.5649 -28.5001 459402.0931 20.6323 21.3948 PRESSURE: 772950 -217.177 62.6777 217.833 62.6777 42.6667 79.0884 217.833 79.0884 -53.314 GPRESSURE: 772950 -134.918 113.691 243.436 48.3103 21.5306 114.184 102.843 60.5548 -64.6987 PRESSAVG: 772950 -53.2364 115.934 92.6378 115.934 -210.866 -92.5015 92.6378 -92.5015 -56.6046 GPRESSAVG: 772950 -43.9523 115.605 77.9897 122.981 -213.027 -98.6146 93.2158 -96.8094 -69.5102 ENERGY: 772950 2889.0031 12464.4965 6543.4073 264.4214 -120996.1061 1371.9991 0.0000 0.0000 31984.7782 -65478.0005 311.4630 -65254.3057 -65255.7968 311.2313 -75.9413 -59.3621 459061.0877 -106.9025 -108.8300 WRITING COORDINATES TO DCD FILE AT STEP 773000 WRITING COORDINATES TO RESTART FILE AT STEP 773000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 773000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 773000 -225.088 -161.016 188.887 -161.016 -434.695 -203.945 188.887 -203.945 37.5383 GPRESSURE: 773000 -181.21 -126.818 107.639 -66.5666 -362.135 -218.51 268.686 -106.299 13.7656 PRESSAVG: 773000 88.501 97.3782 32.336 97.3782 -42.6782 -5.49602 32.336 -5.49602 -8.92601 GPRESSAVG: 773000 86.8637 94.5886 26.4272 98.3374 -37.4668 -1.00704 50.0444 -15.2979 -8.07426 TIMING: 773000 CPU: 606.972, 0.0285105/step Wall: 606.972, 0.0285105/step, 1.81358 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: 773000 2861.0303 12427.9149 6561.9432 244.6262 -120751.5713 1413.5558 0.0000 0.0000 31875.2718 -65367.2291 310.3966 -65148.0043 -65139.8326 310.5900 -207.4148 -176.5265 459419.5730 12.2989 13.7742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 773000 PRESSURE: 773050 314.956 2.30431 44.0811 2.30431 -154.853 -5.70607 44.0811 -5.70607 565.256 GPRESSURE: 773050 380.202 -92.8275 -157.659 -65.1262 -186.73 119.825 9.12527 38.726 627.405 PRESSAVG: 773050 209.614 53.5431 29.5109 53.5431 -130.325 -36.3741 29.5109 -36.3741 93.0709 GPRESSAVG: 773050 212.396 55.5103 30.076 41.1702 -128.275 -35.0539 20.9076 -29.4503 89.3809 ENERGY: 773050 2910.0239 12464.3083 6552.9482 235.5047 -120914.7007 1565.4367 0.0000 0.0000 31877.0376 -65309.4413 310.4138 -65086.2477 -65091.1389 310.9211 241.7861 273.6257 459412.0538 57.4533 57.8340 PRESSURE: 773100 250.013 -4.9869 188.806 -4.9869 263.555 -204.91 188.806 -204.91 126.119 GPRESSURE: 773100 299.96 -35.3121 220.736 -77.8864 204.892 -216.799 426.605 -142.779 204.005 PRESSAVG: 773100 99.672 81.1235 32.9093 81.1235 68.7113 7.28974 32.9093 7.28974 106.116 GPRESSAVG: 773100 100.363 87.5883 32.4003 77.9671 60.1521 4.9443 24.8833 7.20511 115.114 ENERGY: 773100 2879.0781 12426.1920 6573.2301 260.2170 -121018.1433 1515.8945 0.0000 0.0000 31938.5824 -65424.9491 311.0131 -65202.7514 -65199.8663 310.4236 213.2290 236.2855 459410.8410 91.4998 91.8762 PRESSURE: 773150 83.3956 41.9906 52.1025 41.9906 510.493 -87.5248 52.1025 -87.5248 447.436 GPRESSURE: 773150 153.242 96.3539 161.805 274.865 446.332 -44.3254 205.358 -100.523 563.606 PRESSAVG: 773150 -91.7483 182.174 127.067 182.174 -18.2985 0.554988 127.067 0.554988 5.92039 GPRESSAVG: 773150 -93.4403 179.944 137.64 188.711 -17.6954 -6.74402 139.677 -0.089161 4.68259 ENERGY: 773150 2929.6795 12454.1158 6529.9551 263.1908 -120850.7090 1542.9681 0.0000 0.0000 31630.4727 -65500.3269 308.0128 -65276.7070 -65282.8544 310.3906 347.1082 387.7264 459652.0375 -34.7088 -35.4844 PRESSURE: 773200 -317.006 -58.2234 3.33749 -58.2234 0.000410727 -276.62 3.33749 -276.62 -629.629 GPRESSURE: 773200 -202.368 40.1139 1.3172 -66.4011 -93.7667 -200.052 45.1511 -322.259 -535.299 PRESSAVG: 773200 -78.3836 -149.861 -11.4784 -149.861 92.2723 -108.237 -11.4784 -108.237 15.9367 GPRESSAVG: 773200 -83.215 -145.914 -19.9813 -152.981 91.8963 -99.1811 -8.43354 -105.827 16.2563 ENERGY: 773200 2962.4281 12393.9520 6552.9814 281.6971 -120768.9745 1278.1559 0.0000 0.0000 31760.9432 -65538.8168 309.2833 -65316.6469 -65320.3484 309.0898 -315.5451 -277.1446 460749.2092 9.9418 8.3125 PRESSURE: 773250 -0.541618 -104.303 5.96066 -104.303 -172.085 -38.0213 5.96066 -38.0213 -77.549 GPRESSURE: 773250 35.9757 -20.3952 43.22 -129.911 -79.4296 109.073 -0.0381081 -71.3903 -158.611 PRESSAVG: 773250 -121.879 158.839 21.2836 158.839 -87.7924 -67.4888 21.2836 -67.4888 -77.9044 GPRESSAVG: 773250 -112.682 153.041 26.0157 158.913 -94.0242 -78.1936 11.512 -74.6843 -80.1386 ENERGY: 773250 2893.3723 12369.5367 6577.5458 285.7621 -120957.8277 1471.9297 0.0000 0.0000 31824.5222 -65535.1589 309.9024 -65316.8074 -65309.1723 309.7438 -83.3919 -67.3550 460967.6837 -95.8586 -95.6150 PRESSURE: 773300 95.9141 124.243 220.972 124.243 -242.898 -196.99 220.972 -196.99 -207.416 GPRESSURE: 773300 95.8045 111.417 254.264 -12.241 -178.697 -171.984 238.635 -208.769 -215.228 PRESSAVG: 773300 -42.1828 -27.5206 68.0271 -27.5206 -149.202 102.087 68.0271 102.087 5.66048 GPRESSAVG: 773300 -42.8626 -33.5825 68.5932 -29.9728 -145.956 105.988 72.7545 105.018 0.943908 ENERGY: 773300 2875.1116 12478.8053 6498.6304 259.5408 -121118.6807 1552.6826 0.0000 0.0000 32105.9947 -65347.9153 312.6434 -65130.3134 -65119.4938 311.0156 -118.1335 -99.3736 460236.3155 -61.9080 -62.6250 PRESSURE: 773350 -196.954 -88.3313 154.536 -88.3313 -247.934 -267.554 154.536 -267.554 -244.751 GPRESSURE: 773350 -114.12 -79.2273 264.001 41.3345 -263.657 -293.691 -4.07775 -269.465 -197.907 PRESSAVG: 773350 18.0599 147.306 23.1427 147.306 98.85 33.6073 23.1427 33.6073 -34.8294 GPRESSAVG: 773350 15.3757 147.623 25.4589 153.393 102.829 34.7784 21.1556 38.2847 -37.2578 ENERGY: 773350 2919.6380 12414.3676 6508.6091 267.5007 -120732.2782 1392.8842 0.0000 0.0000 31835.8303 -65393.4484 310.0126 -65172.5260 -65168.0356 310.8487 -229.8799 -191.8945 460520.5763 27.3602 26.9822 PRESSURE: 773400 48.4276 99.0635 204.712 99.0635 287.026 267.722 204.712 267.722 257.173 GPRESSURE: 773400 91.9487 107.013 219.495 37.3229 379.87 325.626 -65.3629 330.127 189.455 PRESSAVG: 773400 -4.90881 40.4441 67.5879 40.4441 -79.7989 28.9645 67.5879 28.9645 64.138 GPRESSAVG: 773400 -5.88507 40.7969 68.2551 47.5121 -72.6582 30.5245 56.6534 25.0907 65.6301 ENERGY: 773400 2924.2450 12456.2876 6534.1079 253.8567 -120906.6780 1496.6925 0.0000 0.0000 31847.4160 -65394.0722 310.1254 -65172.1841 -65170.7361 310.2634 197.5423 220.4244 459809.4568 -6.8566 -4.3044 PRESSURE: 773450 218.685 18.8337 -402.727 18.8337 158.321 85.2376 -402.727 85.2376 600.646 GPRESSURE: 773450 185.081 -35.6717 -390.744 16.7093 314.791 237.463 -261.025 36.7584 518.019 PRESSAVG: 773450 -3.37508 78.734 17.5228 78.734 158.61 -59.4837 17.5228 -59.4837 54.5101 GPRESSAVG: 773450 -4.79676 76.8503 7.63827 62.5355 153.617 -57.3826 24.0078 -56.1095 57.7524 ENERGY: 773450 2908.6798 12463.9098 6484.3349 253.5439 -121157.2599 1659.3527 0.0000 0.0000 31891.2186 -65496.2203 310.5519 -65272.3863 -65277.8669 310.8887 325.8840 339.2968 459634.6254 69.9149 68.8576 PRESSURE: 773500 -422.101 -128.482 -143.077 -128.482 79.6511 -102.773 -143.077 -102.773 -398.527 GPRESSURE: 773500 -256.513 52.4396 3.04115 -196.674 -60.4633 -124.087 -84.537 -127.665 -389.626 PRESSAVG: 773500 -60.2905 -75.3743 34.8623 -75.3743 102.893 -40.5699 34.8623 -40.5699 -40.2879 GPRESSAVG: 773500 -64.6083 -75.689 46.6592 -80.2784 108.078 -39.8916 27.6994 -47.9079 -47.2329 TIMING: 773500 CPU: 621.385, 0.0288258/step Wall: 621.385, 0.0288258/step, 1.82964 hours remaining, 81352 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 773500 2989.1973 12355.5959 6565.6080 260.0800 -120836.6247 1476.3193 0.0000 0.0000 31756.6610 -65433.1633 309.2416 -65214.0912 -65204.6889 310.1347 -246.9922 -235.5339 461265.8782 0.7716 -1.2542 PRESSURE: 773550 -114.369 27.3524 -114.722 27.3524 -277.14 17.7735 -114.722 17.7735 73.5489 GPRESSURE: 773550 -103.369 24.3222 -113.925 -92.9819 -190.502 24.5636 -172.774 193.645 64.5533 PRESSAVG: 773550 -54.1261 -102.225 -49.2941 -102.225 74.3677 99.064 -49.2941 99.064 -78.3085 GPRESSAVG: 773550 -54.2582 -108.075 -51.971 -90.7922 65.5325 86.7277 -54.1484 104.971 -71.578 ENERGY: 773550 2867.8768 12505.0410 6550.2139 262.0677 -120773.8803 1531.6289 0.0000 0.0000 31683.7900 -65373.2622 308.5320 -65148.5794 -65160.2914 309.9794 -105.9869 -76.4392 460437.7688 -19.3556 -20.1012 PRESSURE: 773600 391.055 -35.6046 -151.518 -35.6046 97.5561 94.628 -151.518 94.628 426.772 GPRESSURE: 773600 327.219 -63.3653 -143.684 -67.7443 238.454 72.6368 -58.3022 118.35 392.977 PRESSAVG: 773600 138.876 -100.69 15.8552 -100.69 61.5632 -32.8762 15.8552 -32.8762 74.8851 GPRESSAVG: 773600 129.063 -94.6215 10.4974 -102.305 74.0832 -33.1377 26.4545 -32.2811 69.614 ENERGY: 773600 2881.3779 12361.3457 6564.1438 257.2250 -120794.0152 1428.8971 0.0000 0.0000 31853.8655 -65447.1602 310.1882 -65223.8127 -65227.4167 310.3640 305.1277 319.5499 460011.5066 91.7748 90.9201 PRESSURE: 773650 -216.796 163.388 116.279 163.388 -117.942 -143.794 116.279 -143.794 -321.895 GPRESSURE: 773650 -183.801 228.821 190.742 114.127 -87.197 -102.396 43.8308 68.2305 -307.982 PRESSAVG: 773650 -121.845 32.0233 21.8489 32.0233 -126.055 -46.3747 21.8489 -46.3747 4.89539 GPRESSAVG: 773650 -123.847 25.4133 20.6623 28.6575 -131.864 -54.1025 27.728 -41.2686 9.55807 ENERGY: 773650 2829.5459 12502.0609 6565.2438 255.8533 -120726.3369 1309.2025 0.0000 0.0000 31793.3662 -65471.0642 309.5990 -65251.2604 -65243.4812 310.1614 -218.8778 -192.9933 460803.5469 -81.0014 -82.0510 PRESSURE: 773700 -312.184 11.0066 34.6477 11.0066 181.154 55.974 34.6477 55.974 -169.225 GPRESSURE: 773700 -250.433 -69.2678 56.2577 6.88795 196.831 67.3954 72.551 120.761 -209.149 PRESSAVG: 773700 -239.978 29.0071 8.18285 29.0071 -129.082 -89.2986 8.18285 -89.2986 -55.9803 GPRESSAVG: 773700 -244.708 39.973 6.76078 24.8877 -124.98 -79.524 0.624086 -102.05 -60.7635 ENERGY: 773700 2890.6081 12445.1807 6581.1853 267.8106 -120751.1221 1455.9419 0.0000 0.0000 31570.0246 -65540.3710 307.4242 -65318.8638 -65319.4124 309.3169 -100.0849 -87.5838 460515.5096 -141.6802 -143.4841 PRESSURE: 773750 -141.811 -261.373 -239.14 -261.373 -1.16218 -30.1185 -239.14 -30.1185 -229.198 GPRESSURE: 773750 1.92465 -194.89 -265.299 -243.14 -43.1938 -68.5708 -278.043 24.3705 -260.148 PRESSAVG: 773750 -16.9172 -64.6357 54.6912 -64.6357 -156.405 20.675 54.6912 20.675 41.0406 GPRESSAVG: 773750 -6.03735 -71.793 59.0273 -57.3641 -165.67 30.5157 57.4112 20.4665 44.5223 ENERGY: 773750 2896.5733 12509.9606 6523.1614 260.8142 -120951.9122 1513.1825 0.0000 0.0000 31782.1985 -65466.0217 309.4903 -65243.2075 -65252.8484 309.7498 -124.0573 -100.4723 460394.0320 -44.0939 -42.3950 PRESSURE: 773800 120.897 46.7641 -76.0127 46.7641 48.5203 -120.212 -76.0127 -120.212 -24.3008 GPRESSURE: 773800 65.2132 -115.954 -205.566 2.73768 127.477 -179.64 -59.7469 -227.844 43.6819 PRESSAVG: 773800 -206.16 30.8795 -132.471 30.8795 22.1159 -124.397 -132.471 -124.397 -68.6966 GPRESSAVG: 773800 -206.331 17.4699 -130.678 24.5627 28.0526 -129.091 -128.757 -127.968 -70.206 ENERGY: 773800 2892.2808 12299.9368 6569.2146 253.9135 -120712.6655 1461.1667 0.0000 0.0000 31802.5372 -65433.6160 309.6883 -65212.1820 -65215.4288 310.2641 48.3723 78.7908 460926.1976 -84.2471 -82.8283 PRESSURE: 773850 -49.6574 -37.3664 -87.0561 -37.3664 -16.4653 159.31 -87.0561 159.31 241.16 GPRESSURE: 773850 31.234 -61.5939 -63.0962 -9.9693 -1.20072 221.542 -123.355 78.9884 207.69 PRESSAVG: 773850 129.198 -26.7459 31.6809 -26.7459 94.3166 -106.207 31.6809 -106.207 27.9302 GPRESSAVG: 773850 128.581 -18.9858 31.0087 -17.4111 99.8325 -104.986 15.6309 -109.626 25.7045 ENERGY: 773850 2853.6935 12506.3120 6523.1952 264.6222 -120688.8147 1443.8606 0.0000 0.0000 31695.7781 -65401.3530 308.6487 -65182.7860 -65177.2728 309.6938 58.3457 79.2410 461449.3540 83.8148 84.7060 PRESSURE: 773900 -399.482 70.1461 15.8733 70.1461 -252.115 -123.405 15.8733 -123.405 -86.1486 GPRESSURE: 773900 -390.535 104.978 -71.5927 171.815 -68.2502 -239.478 -15.6546 -209.295 -149.85 PRESSAVG: 773900 -51.1487 32.7869 -81.3424 32.7869 -8.77172 -8.49496 -81.3424 -8.49496 -75.6964 GPRESSAVG: 773900 -55.0634 33.771 -87.1443 40.0558 -9.75647 -19.8473 -68.1624 1.96493 -71.8025 ENERGY: 773900 2855.4107 12492.8857 6529.1877 247.8351 -120576.9080 1228.1318 0.0000 0.0000 31777.9113 -65445.5458 309.4485 -65223.7298 -65230.1005 309.3858 -245.9154 -202.8782 461242.5223 -45.2056 -45.5408 PRESSURE: 773950 -270.486 355.143 -186.61 355.143 228.369 94.2569 -186.61 94.2569 -267.253 GPRESSURE: 773950 -203.185 243.398 -112.288 241.753 253.582 113.163 -6.44735 -67.2552 -316.58 PRESSAVG: 773950 -148.179 -4.26524 48.5762 -4.26524 -142.978 -71.8042 48.5762 -71.8042 -34.1537 GPRESSAVG: 773950 -145.926 -7.80127 60.2158 -8.96166 -142.627 -63.1533 50.7413 -81.6917 -45.1648 ENERGY: 773950 2845.0419 12432.5600 6497.1413 288.5729 -120978.9280 1436.5312 0.0000 0.0000 31890.0835 -65588.9972 310.5409 -65368.8232 -65367.9419 309.9481 -103.1232 -88.7279 461454.1266 -108.4369 -111.2392 PRESSURE: 774000 27.2901 -188.521 136.669 -188.521 -235.373 -68.2698 136.669 -68.2698 293.288 GPRESSURE: 774000 51.8974 -119.197 77.7879 -78.986 -192.737 40.2501 278.173 -70.8404 313.442 PRESSAVG: 774000 42.3769 37.8931 -12.6261 37.8931 61.074 -198.069 -12.6261 -198.069 -6.11985 GPRESSAVG: 774000 40.5922 47.1632 -17.4378 18.8704 57.0302 -199.312 -14.704 -189.462 4.22122 TIMING: 774000 CPU: 635.694, 0.0286179/step Wall: 635.694, 0.0286179/step, 1.81246 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: 774000 2801.7819 12336.7665 6512.5117 270.1692 -121049.8846 1612.2416 0.0000 0.0000 31873.5337 -65642.8801 310.3797 -65429.1674 -65406.7889 309.4533 28.4017 57.5338 461021.9726 32.4437 33.9479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 774000 WRITING COORDINATES TO DCD FILE AT STEP 774000 WRITING COORDINATES TO RESTART FILE AT STEP 774000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 774000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 774050 328.881 -167.964 -249.799 -167.964 -62.3087 63.6409 -249.799 63.6409 8.88589 GPRESSURE: 774050 314.155 -171.662 -216.151 -95.2069 -36.2578 -10.4608 -101.405 6.41879 48.3785 PRESSAVG: 774050 23.2985 -128.142 -61.6702 -128.142 -281.886 -65.2376 -61.6702 -65.2376 24.7121 GPRESSAVG: 774050 29.0956 -132.283 -59.1046 -120.326 -281.001 -57.8664 -67.7148 -69.2285 26.0887 ENERGY: 774050 2849.2800 12342.3187 6524.2023 247.3766 -121024.7914 1627.7339 0.0000 0.0000 31722.6210 -65711.2590 308.9101 -65493.8295 -65488.8525 309.3535 91.8195 108.7587 460747.6392 -77.9583 -75.2722 PRESSURE: 774100 44.0735 159.715 78.178 159.715 -142.396 -148.703 78.178 -148.703 105.199 GPRESSURE: 774100 35.2186 24.7135 85.58 173.427 -104.134 -113.186 78.9451 -130.204 162.896 PRESSAVG: 774100 62.4271 -97.5667 -33.7365 -97.5667 -80.4442 -110.661 -33.7365 -110.661 -14.1149 GPRESSAVG: 774100 56.1328 -99.0044 -37.2382 -89.8486 -76.454 -114.476 -30.6634 -109.512 -9.10184 ENERGY: 774100 2820.5365 12379.3568 6546.7643 273.1394 -120884.6120 1411.6216 0.0000 0.0000 31830.0566 -65623.1367 309.9563 -65405.3750 -65401.2795 309.2545 2.2921 31.3269 461448.8600 -10.7107 -9.8077 PRESSURE: 774150 -156.218 -121.274 -151.009 -121.274 507.258 -131.233 -151.009 -131.233 231.771 GPRESSURE: 774150 -54.2304 -41.0606 -123.007 -145.432 517.126 26.2461 -48.8251 -70.5973 207.709 PRESSAVG: 774150 -9.6939 -67.3298 41.3974 -67.3298 17.2612 -35.2609 41.3974 -35.2609 -26.8282 GPRESSAVG: 774150 -4.3237 -71.0322 43.3036 -67.2283 17.2406 -27.0735 51.8575 -39.549 -31.4856 ENERGY: 774150 2834.4655 12326.0072 6550.6112 247.7128 -121012.8691 1665.8780 0.0000 0.0000 31807.7163 -65580.4781 309.7388 -65360.6867 -65366.1367 309.5388 194.2703 223.5349 461683.9120 -6.4203 -6.1896 PRESSURE: 774200 -652.163 -107.622 -111.831 -107.622 -299.567 -86.5498 -111.831 -86.5498 -153.49 GPRESSURE: 774200 -558.134 -41.5904 -89.347 -110.821 -394.155 -166.183 -239.817 -48.3971 -53.7192 PRESSAVG: 774200 -123.539 -72.2291 -57.8942 -72.2291 -28.1289 -21.6547 -57.8942 -21.6547 80.0053 GPRESSAVG: 774200 -127.432 -65.8619 -61.3399 -73.1567 -30.9619 -12.8555 -61.3044 -15.295 87.2278 ENERGY: 774200 2836.8497 12424.3617 6488.8098 248.7508 -120869.4836 1333.2250 0.0000 0.0000 32033.3998 -65504.0867 311.9365 -65287.0768 -65280.2142 309.7375 -368.4065 -335.3359 461687.2663 -23.8874 -23.7219 PRESSURE: 774250 341.847 -147.043 103.692 -147.043 452.288 -76.371 103.692 -76.371 676.743 GPRESSURE: 774250 443.703 -116.2 142.948 8.00143 401.857 -34.1378 138.19 -193.663 690.218 PRESSAVG: 774250 -21.0016 -4.80674 -17.8507 -4.80674 9.52615 -36.0329 -17.8507 -36.0329 13.3029 GPRESSAVG: 774250 -15.8664 -15.2349 -29.1012 -1.24167 11.3352 -46.7187 -17.6555 -44.8667 3.22388 ENERGY: 774250 2761.2244 12561.1530 6539.4532 274.2420 -120991.4773 1534.6241 0.0000 0.0000 31828.8118 -65491.9688 309.9442 -65268.4679 -65281.0579 310.0502 490.2927 511.9260 460958.6234 0.6092 -0.4358 PRESSURE: 774300 30.5563 124.037 439.852 124.037 -79.3369 403.687 439.852 403.687 222.956 GPRESSURE: 774300 134.317 96.4219 401.685 -12.1437 -100.402 427.576 242.954 364.529 240.088 PRESSAVG: 774300 57.1282 33.7022 -4.08682 33.7022 -99.4362 139.109 -4.08682 139.109 0.429428 GPRESSAVG: 774300 59.4831 38.7788 -0.142465 27.03 -93.4753 149.087 -21.952 145.54 -5.73171 ENERGY: 774300 2823.4153 12480.3686 6475.1941 253.7610 -120948.4361 1521.9537 0.0000 0.0000 31744.8757 -65648.8676 309.1268 -65427.5419 -65430.8217 309.2785 58.0586 91.3345 461861.8152 -13.9595 -13.2413 PRESSURE: 774350 72.2241 3.54576 88.6074 3.54576 -492.465 225.672 88.6074 225.672 196.695 GPRESSURE: 774350 -51.7173 -79.8148 112.617 129.79 -407.849 156.977 128.213 326.958 290.557 PRESSAVG: 774350 -138.144 -48.5923 69.3664 -48.5923 -37.9544 136.666 69.3664 136.666 -31.3628 GPRESSAVG: 774350 -141.66 -52.5347 74.371 -50.6005 -39.2707 134.427 70.2354 148.751 -20.9753 ENERGY: 774350 2903.9057 12408.0512 6504.5599 262.9328 -121043.1683 1589.6913 0.0000 0.0000 31658.7874 -65715.2400 308.2885 -65493.9638 -65500.8895 309.4281 -74.5151 -56.3363 461018.3595 -69.1537 -67.3021 PRESSURE: 774400 234.298 -71.5632 135.998 -71.5632 178.756 127.277 135.998 127.277 -18.9489 GPRESSURE: 774400 355.064 3.27699 181.717 -260.189 123.942 114.584 99.7934 120.591 8.65589 PRESSAVG: 774400 124.897 -10.614 69.1401 -10.614 -56.2075 19.9115 69.1401 19.9115 48.413 GPRESSAVG: 774400 120.023 -0.144362 81.5025 -16.737 -52.8089 14.9154 69.9568 7.5537 46.0288 ENERGY: 774400 2833.7111 12472.3099 6523.0863 252.2912 -121107.3517 1710.9177 0.0000 0.0000 31642.5419 -65672.4936 308.1303 -65453.7395 -65452.7097 308.7344 131.3686 162.5540 461335.3066 39.0341 37.7476 PRESSURE: 774450 -353.972 21.3273 -136.693 21.3273 -294.805 106.985 -136.693 106.985 173.803 GPRESSURE: 774450 -384.282 67.295 -126.372 39.0504 -241.569 68.9866 -163.23 31.0014 266.264 PRESSAVG: 774450 56.7234 -81.8723 -69.9919 -81.8723 217.503 96.5366 -69.9919 96.5366 11.0904 GPRESSAVG: 774450 56.885 -82.491 -77.9495 -78.2822 216.481 94.4326 -71.8835 99.632 10.8691 ENERGY: 774450 2855.7176 12482.2510 6467.4473 262.5215 -120867.7128 1505.3684 0.0000 0.0000 31618.9608 -65675.4462 307.9007 -65458.8613 -65447.5133 308.1272 -158.3247 -119.8626 460846.0360 95.1058 94.7449 PRESSURE: 774500 -336.212 -92.1956 -370.694 -92.1956 -241.478 374.733 -370.694 374.733 -133.136 GPRESSURE: 774500 -286.802 -163.628 -405.135 -97.2375 -117.735 410.839 -293.732 261.909 -179.571 PRESSAVG: 774500 -106.525 -32.5468 -99.3058 -32.5468 154.601 100.889 -99.3058 100.889 17.0055 GPRESSAVG: 774500 -113.6 -23.5979 -107.271 -42.1478 166.97 105.044 -97.7613 99.3803 15.4387 TIMING: 774500 CPU: 649.989, 0.0285909/step Wall: 649.989, 0.0285909/step, 1.80678 hours remaining, 81391 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 774500 2848.4594 12488.9956 6543.6692 250.5171 -121267.0595 1532.6689 0.0000 0.0000 31930.8315 -65671.9178 310.9377 -65454.3231 -65446.2137 309.3205 -236.9421 -194.7025 460038.9971 21.6939 22.9361 PRESSURE: 774550 -591.134 -159.789 87.9078 -159.789 -141.539 -115.155 87.9078 -115.155 -82.5187 GPRESSURE: 774550 -454.957 -235.379 37.2834 -208.615 -159.666 -119.189 131.086 -54.4847 -90.7368 PRESSAVG: 774550 20.0054 1.87479 -106.795 1.87479 -44.346 39.8256 -106.795 39.8256 -133.748 GPRESSAVG: 774550 23.912 -10.0859 -103.096 6.17283 -47.2056 42.5861 -102.907 42.7061 -134.631 ENERGY: 774550 2879.9213 12442.9896 6504.7183 244.3619 -120917.3458 1154.5926 0.0000 0.0000 31893.6604 -65797.1017 310.5757 -65578.2886 -65572.4805 309.2785 -271.7308 -235.1199 460444.3028 -52.6963 -52.6417 PRESSURE: 774600 326.258 -39.312 -119.046 -39.312 -233.609 -77.9429 -119.046 -77.9429 -442.531 GPRESSURE: 774600 236.415 84.1024 29.8932 -38.4442 -109.701 -183.108 9.62967 -1.63757 -423.26 PRESSAVG: 774600 53.3253 -14.6704 -52.5069 -14.6704 71.383 -115.532 -52.5069 -115.532 21.3974 GPRESSAVG: 774600 58.2277 -10.6259 -54.1336 -10.5577 72.6635 -121.147 -50.4038 -103.656 24.7719 ENERGY: 774600 2899.2655 12536.6910 6452.1238 242.4247 -121101.0992 1362.7070 0.0000 0.0000 31791.4225 -65816.4647 309.5801 -65594.6843 -65599.5669 310.1168 -116.6272 -98.8485 460581.8763 48.7019 51.8877 PRESSURE: 774650 -287.073 2.39501 -0.938425 2.39501 261.046 4.64919 -0.938425 4.64919 -538.603 GPRESSURE: 774650 -208.966 77.3197 -11.4101 -161.619 219.063 -75.887 19.1786 -68.6139 -525.473 PRESSAVG: 774650 -55.7586 -22.3688 183.639 -22.3688 -102.399 -33.3501 183.639 -33.3501 -9.02779 GPRESSAVG: 774650 -49.2996 -17.5031 183.2 -20.9115 -107.569 -38.5957 184.381 -43.8426 -15.4239 ENERGY: 774650 2870.0644 12415.2887 6498.2032 265.6401 -120865.5156 1258.9156 0.0000 0.0000 31742.5874 -65814.8162 309.1046 -65597.0889 -65588.1628 309.4672 -188.2102 -171.7919 461338.3599 -55.7286 -57.4309 PRESSURE: 774700 68.3729 32.9406 -53.8285 32.9406 -504.723 -1.40202 -53.8285 -1.40202 -233.578 GPRESSURE: 774700 23.3448 -94.4261 33.8118 -144.271 -501.909 142.445 14.2068 -114.384 -119.854 PRESSAVG: 774700 -124.869 -49.4534 -44.2286 -49.4534 -8.77642 -18.7259 -44.2286 -18.7259 23.769 GPRESSAVG: 774700 -120.489 -63.6755 -43.2079 -55.4007 -9.9985 2.1251 -42.4262 -14.8321 16.7194 ENERGY: 774700 2983.8599 12448.4428 6513.6762 271.4755 -121091.6479 1485.9729 0.0000 0.0000 31651.3159 -65736.9048 308.2158 -65514.4747 -65521.0935 309.4082 -223.3094 -199.4728 461325.8575 -36.6254 -37.9227 PRESSURE: 774750 -197.565 32.0243 191.472 32.0243 96.0768 223.381 191.472 223.381 -224.33 GPRESSURE: 774750 -271.94 261.385 120.597 111.135 194.979 43.496 210.039 197.244 -206.368 PRESSAVG: 774750 109.951 5.02387 -5.94662 5.02387 62.2123 94.3355 -5.94662 94.3355 16.2164 GPRESSAVG: 774750 106.429 18.482 4.3348 4.82886 69.2986 84.6091 -8.37764 80.2707 16.5624 ENERGY: 774750 2846.9432 12516.7503 6494.5723 264.4890 -121187.1452 1529.6162 0.0000 0.0000 31842.1386 -65692.6356 310.0740 -65467.5077 -65483.2631 308.8565 -108.6059 -94.4430 460861.4125 62.7934 64.0967 PRESSURE: 774800 -71.6194 -14.6139 29.0143 -14.6139 -400.909 -207.241 29.0143 -207.241 -353.692 GPRESSURE: 774800 -73.7013 -1.16217 -51.0179 -120.319 -312.812 -138.83 -99.8522 -190.23 -369.718 PRESSAVG: 774800 -15.1348 -90.7462 89.0931 -90.7462 -10.197 -68.5871 89.0931 -68.5871 -17.0092 GPRESSAVG: 774800 -16.545 -86.4314 92.2684 -82.7149 -4.18766 -74.7984 92.1049 -61.8426 -19.5897 ENERGY: 774800 2857.8213 12516.6266 6485.1804 259.1541 -120924.4449 1363.6697 0.0000 0.0000 31874.8078 -65567.1850 310.3921 -65349.9417 -65337.9909 309.6867 -275.4068 -252.0773 460936.2356 -14.1137 -13.4408 PRESSURE: 774850 -315.14 356.153 -184.413 356.153 -485.114 -93.366 -184.413 -93.366 -381.937 GPRESSURE: 774850 -312.212 398.923 -147.742 332.587 -448.686 50.3326 -79.7299 -152.893 -380.978 PRESSAVG: 774850 -95.8846 -80.2949 -117.888 -80.2949 -155.679 54.2583 -117.888 54.2583 7.42257 GPRESSAVG: 774850 -92.8706 -79.1993 -119.077 -91.5735 -160.004 60.2763 -112.598 57.6728 12.2068 ENERGY: 774850 2961.9636 12425.4635 6503.9278 233.3879 -120768.2693 1288.6988 0.0000 0.0000 31808.4433 -65546.3843 309.7459 -65321.3031 -65336.8874 309.8948 -394.0639 -380.6253 460929.7157 -81.3803 -80.2225 PRESSURE: 774900 14.0597 -15.7941 -152.505 -15.7941 -124.494 -85.1754 -152.505 -85.1754 -143.89 GPRESSURE: 774900 54.1823 -9.45688 -175.921 -67.51 -144.088 -74.51 -319.857 -84.4022 -147.676 PRESSAVG: 774900 -53.6456 32.4266 13.4875 32.4266 -55.5168 -78.1303 13.4875 -78.1303 -17.7874 GPRESSAVG: 774900 -40.9624 28.4926 7.92478 34.867 -63.464 -86.6843 21.6482 -69.1949 -19.576 ENERGY: 774900 2907.6470 12459.2973 6480.1875 256.1324 -120980.0583 1386.9637 0.0000 0.0000 31800.4199 -65689.4104 309.6677 -65468.2592 -65466.3111 309.2096 -84.7749 -79.1941 461543.3524 -42.3166 -41.3341 PRESSURE: 774950 39.5387 -30.5509 153.178 -30.5509 -6.91969 138.999 153.178 138.999 205.213 GPRESSURE: 774950 -60.1486 -5.86599 3.27907 36.3838 68.6101 79.4191 75.4544 38.2073 280.39 PRESSAVG: 774950 165.243 -12.0394 -123.207 -12.0394 -47.6438 89.2115 -123.207 89.2115 -8.99175 GPRESSAVG: 774950 156.519 -17.4656 -125.299 -4.94547 -31.4951 76.0134 -130.672 73.0645 -9.9947 ENERGY: 774950 2873.3904 12501.0976 6462.4543 251.3535 -121205.2100 1789.3786 0.0000 0.0000 31743.3241 -65584.2116 309.1117 -65359.4402 -65376.1106 309.1764 79.2775 96.2838 461075.0168 36.2023 38.3432 PRESSURE: 775000 -565.215 41.5104 114.982 41.5104 126.931 -30.1811 114.982 -30.1811 81.0939 GPRESSURE: 775000 -321.972 58.955 106.383 -26.3509 12.8864 -31.2516 174.116 75.8644 29.5138 PRESSAVG: 775000 -13.4782 40.1231 -156.195 40.1231 14.1362 -33.3089 -156.195 -33.3089 -33.1018 GPRESSAVG: 775000 -6.15483 36.6015 -145.639 36.7695 12.9504 -19.2232 -154.65 -23.4462 -34.0673 TIMING: 775000 CPU: 664.319, 0.0286594/step Wall: 664.319, 0.0286594/step, 1.80714 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: 775000 2996.1611 12454.6534 6520.0117 247.3263 -120939.2980 1397.2383 0.0000 0.0000 31654.5475 -65669.3596 308.2472 -65446.2822 -65452.3755 309.5303 -119.0635 -93.1904 460956.2903 -10.8146 -9.0906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 775000 WRITING COORDINATES TO DCD FILE AT STEP 775000 WRITING COORDINATES TO RESTART FILE AT STEP 775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 775050 98.5382 -11.4712 257.557 -11.4712 -283.32 -511.146 257.557 -511.146 -265.785 GPRESSURE: 775050 110.25 67.542 280.61 -67.7445 -316.175 -646.654 372.45 -504.807 -197.075 PRESSAVG: 775050 -118.966 -91.1068 -9.94712 -91.1068 -38.711 41.7022 -9.94712 41.7022 22.2298 GPRESSAVG: 775050 -112.122 -81.1252 -12.4258 -94.5745 -39.0989 37.2713 -2.16518 41.4332 20.2088 ENERGY: 775050 2904.3717 12321.4387 6507.0798 278.3844 -120696.7095 1308.4991 0.0000 0.0000 31779.4241 -65597.5116 309.4633 -65380.8798 -65359.8327 309.4379 -150.1888 -134.3333 460856.0012 -45.1492 -43.6707 PRESSURE: 775100 216.531 80.1709 176.616 80.1709 -203.445 -261.549 176.616 -261.549 -114.798 GPRESSURE: 775100 136.733 41.5261 206.362 66.7095 -50.3366 -178.388 172.715 -381.249 -72.9812 PRESSAVG: 775100 67.9439 -14.6341 33.7509 -14.6341 96.9734 -7.21536 33.7509 -7.21536 95.1184 GPRESSAVG: 775100 55.0963 -25.5739 43.1821 -17.835 101.536 -7.23192 22.579 -14.2959 105.391 ENERGY: 775100 2839.1371 12469.5428 6472.9331 265.9148 -121039.5251 1553.3061 0.0000 0.0000 31896.4728 -65542.2183 310.6031 -65322.0435 -65317.3743 309.9025 -33.9042 4.4717 459808.2597 86.6786 87.3411 PRESSURE: 775150 149.502 -349.209 123.57 -349.209 -52.0101 -203.699 123.57 -203.699 76.4779 GPRESSURE: 775150 50.5271 -381.758 170.416 -463.916 61.795 -111.032 71.1667 -161.07 114.926 PRESSAVG: 775150 222.779 -18.813 -52.565 -18.813 174.748 -15.1268 -52.565 -15.1268 147.703 GPRESSAVG: 775150 222.324 -16.435 -60.2285 -5.93043 169.266 -11.4815 -50.451 -15.9843 151.31 ENERGY: 775150 2842.2931 12364.1945 6520.8307 247.1376 -121064.2428 1567.4491 0.0000 0.0000 32042.5362 -65479.8017 312.0254 -65260.7164 -65252.4520 310.3233 57.9899 75.7495 460125.9522 181.7433 180.9665 PRESSURE: 775200 123.988 -82.0559 -255.75 -82.0559 536.45 -85.541 -255.75 -85.541 418.157 GPRESSURE: 775200 231.93 -75.54 -275.549 -65.2534 495.349 -214.132 -228.765 -97.3669 408.071 PRESSAVG: 775200 -24.6626 -11.8487 75.7968 -11.8487 -31.8386 -55.059 75.7968 -55.059 -21.9286 GPRESSAVG: 775200 -21.2136 -3.723 76.2027 -23.8568 -35.325 -43.3892 84.2862 -54.3628 -28.8366 ENERGY: 775200 2886.4978 12392.4424 6482.7964 256.9348 -121286.2357 1780.8416 0.0000 0.0000 31866.7723 -65619.9503 310.3139 -65395.5312 -65400.0148 310.4884 359.5316 378.4499 459450.7977 -26.1433 -28.4584 PRESSURE: 775250 -535.14 310.452 221.034 310.452 -38.2181 108.053 221.034 108.053 148.137 GPRESSURE: 775250 -414.339 231.588 -109.075 270.338 56.067 126.202 102.962 81.4972 23.7182 PRESSAVG: 775250 127.437 15.8484 -70.9264 15.8484 52.7006 -56.3973 -70.9264 -56.3973 35.6038 GPRESSAVG: 775250 123.622 13.5832 -81.513 20.062 56.2526 -61.4828 -76.9951 -57.1643 35.6098 ENERGY: 775250 2900.7910 12409.4528 6473.1804 247.2082 -120946.9318 1469.9261 0.0000 0.0000 31887.5011 -65558.8721 310.5157 -65340.0398 -65326.9688 311.0977 -141.7404 -111.5181 460444.1685 71.9138 71.8282 PRESSURE: 775300 494.283 -104.043 -434.123 -104.043 200.858 119.673 -434.123 119.673 -519.053 GPRESSURE: 775300 459.684 -60.0654 -288.036 -57.7132 136.732 148.739 -417.951 59.6985 -334.377 PRESSAVG: 775300 96.1957 -115.034 -51.5503 -115.034 -39.6982 12.8714 -51.5503 12.8714 7.17308 GPRESSAVG: 775300 90.3808 -113.105 -42.6816 -114.962 -43.2717 24.6627 -43.1621 20.2962 10.5588 ENERGY: 775300 2850.9978 12407.4177 6495.6593 252.8215 -121060.3167 1375.6707 0.0000 0.0000 32071.2194 -65606.5302 312.3047 -65389.2339 -65365.9086 311.1199 58.6961 87.3466 460361.0439 21.2235 19.2226 PRESSURE: 775350 68.1572 81.6529 415.123 81.6529 110.355 62.0918 415.123 62.0918 43.0708 GPRESSURE: 775350 131.696 140.766 417.21 73.3576 98.1953 -5.4415 483.661 -36.2682 81.8648 PRESSAVG: 775350 -85.8855 -68.3251 69.239 -68.3251 11.0626 26.9911 69.239 26.9911 99.6175 GPRESSAVG: 775350 -82.4963 -61.2832 76.906 -72.448 14.2925 19.8303 61.1049 22.9479 98.011 ENERGY: 775350 2899.0898 12527.9714 6480.0211 238.6908 -121186.9755 1430.8650 0.0000 0.0000 32136.9742 -65473.3633 312.9450 -65253.9703 -65240.4104 311.2131 73.8610 103.9188 459664.5938 8.2648 9.9357 PRESSURE: 775400 430.553 109.827 160.281 109.827 -410.628 115.696 160.281 115.696 139.522 GPRESSURE: 775400 361.982 101.019 81.0368 181.537 -388.445 -11.418 152.851 109.237 222.557 PRESSAVG: 775400 81.7832 -85.1729 96.5468 -85.1729 -172.886 19.7169 96.5468 19.7169 11.404 GPRESSAVG: 775400 77.1713 -96.5371 98.8174 -70.047 -174.117 18.5865 94.3413 31.3788 15.5017 ENERGY: 775400 2967.4970 12538.1603 6469.4813 275.8570 -120889.0040 1321.1931 0.0000 0.0000 31829.8659 -65486.9494 309.9545 -65262.8063 -65267.5183 310.5161 53.1489 65.3647 459836.5172 -26.5662 -27.1480 PRESSURE: 775450 -285.206 13.2715 -10.3233 13.2715 -70.6841 -48.8362 -10.3233 -48.8362 146.226 GPRESSURE: 775450 -127.083 -87.5014 -71.1105 191.042 -65.6605 -95.8419 -144.411 -29.2795 48.7112 PRESSAVG: 775450 -8.65408 63.4736 40.4671 63.4736 64.9764 -50.136 40.4671 -50.136 -53.9697 GPRESSAVG: 775450 1.08381 69.924 29.9044 67.8853 64.383 -51.7569 37.3096 -45.5793 -58.7051 ENERGY: 775450 2889.1534 12460.0390 6577.8343 286.5011 -121028.2364 1378.0558 0.0000 0.0000 31921.9783 -65514.6746 310.8514 -65293.5965 -65287.3715 309.6322 -69.8878 -48.0106 459633.6389 0.7842 2.2539 PRESSURE: 775500 27.922 95.6724 -52.4285 95.6724 49.627 12.0078 -52.4285 12.0078 -9.74697 GPRESSURE: 775500 96.835 84.739 -168.429 -37.7209 -19.4507 -176.706 92.8043 71.3662 69.0599 PRESSAVG: 775500 6.3641 -13.0163 -9.61298 -13.0163 194.778 -191.127 -9.61298 -191.127 78.7506 GPRESSAVG: 775500 -3.85122 -9.48539 5.22799 -9.63179 200.833 -186.762 -2.75786 -199.103 76.8066 TIMING: 775500 CPU: 678.669, 0.0287006/step Wall: 678.669, 0.0287006/step, 1.80575 hours remaining, 81357 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 775500 2850.6558 12470.9717 6478.7549 270.4558 -121171.3512 1493.2500 0.0000 0.0000 31894.9521 -65712.3110 310.5883 -65495.9371 -65471.4418 311.1682 22.6007 48.8147 459455.0862 93.2977 91.2628 PRESSURE: 775550 18.278 -232.203 15.3362 -232.203 -201.082 66.534 15.3362 66.534 36.4831 GPRESSURE: 775550 54.1124 -191.296 -5.07268 -274.863 -121.947 -55.7335 -110.363 213.152 22.4713 PRESSAVG: 775550 -302.509 -91.7975 -74.0109 -91.7975 -16.6683 -3.25858 -74.0109 -3.25858 55.1054 GPRESSAVG: 775550 -293.96 -85.8522 -83.1641 -99.4129 -22.4536 0.603882 -71.2957 1.38222 49.1721 ENERGY: 775550 2874.6596 12485.5298 6523.8007 280.0355 -121211.8199 1449.6516 0.0000 0.0000 31851.1606 -65746.9821 310.1618 -65529.3345 -65515.7227 309.6001 -48.7737 -15.1210 459900.1767 -88.0240 -89.0807 PRESSURE: 775600 -65.8302 210.719 378.205 210.719 -207.65 -182.029 378.205 -182.029 -216.272 GPRESSURE: 775600 -163.883 116.991 387.975 260.659 -157.747 -317.194 324.914 -110.317 -34.4233 PRESSAVG: 775600 -104.216 -77.1396 38.8759 -77.1396 -47.0636 18.0499 38.8759 18.0499 -46.1992 GPRESSAVG: 775600 -111.302 -61.4476 39.5043 -79.5888 -40.0974 12.2802 31.2323 11.6242 -42.9467 ENERGY: 775600 2910.1266 12486.1307 6538.1566 265.5781 -121430.2362 1691.7212 0.0000 0.0000 31896.7425 -65641.7804 310.6057 -65423.2004 -65412.4788 309.8747 -163.2506 -118.6845 460126.1707 -65.8262 -64.7820 PRESSURE: 775650 101.998 -127.14 -59.0056 -127.14 329.008 88.7879 -59.0056 88.7879 45.0387 GPRESSURE: 775650 149.804 -188.287 -19.2229 80.954 313.644 -15.2807 -76.3023 256.887 112.729 PRESSAVG: 775650 -72.4249 18.9043 64.2892 18.9043 170.513 -65.3965 64.2892 -65.3965 63.4528 GPRESSAVG: 775650 -66.381 9.81858 63.9806 30.9598 166.961 -74.0781 70.7595 -61.1315 62.6625 ENERGY: 775650 2893.0840 12580.9534 6528.4966 271.7572 -121518.3872 1657.6137 0.0000 0.0000 31895.0902 -65691.3920 310.5896 -65467.4950 -65473.6362 310.5106 158.6815 192.0590 459588.6550 53.8468 54.4141 PRESSURE: 775700 236.041 171.501 624.787 171.501 -493.95 90.4367 624.787 90.4367 -156.12 GPRESSURE: 775700 288.694 66.2278 557.779 110.586 -406.291 -85.047 657.817 30.5486 -197.802 PRESSAVG: 775700 178.406 -33.8678 -2.00974 -33.8678 -190.162 32.2049 -2.00974 32.2049 -59.5551 GPRESSAVG: 775700 171.123 -43.5598 -4.43691 -37.783 -188.963 25.54 -0.874032 36.5436 -56.7808 ENERGY: 775700 2952.2466 12528.6401 6513.5204 259.1068 -121458.2897 1639.9104 0.0000 0.0000 31837.0396 -65727.8257 310.0243 -65505.3972 -65505.9350 310.5157 -138.0097 -105.1329 459559.0419 -23.7704 -24.8738 PRESSURE: 775750 -106.803 -105.909 -48.7683 -105.909 -0.678754 -148.333 -48.7683 -148.333 64.5446 GPRESSURE: 775750 -33.6349 -162.204 -1.14006 -0.563938 -68.5083 -59.9626 49.7732 -142.29 189.816 PRESSAVG: 775750 -114.705 38.4655 113.122 38.4655 16.5835 4.99685 113.122 4.99685 -34.6195 GPRESSAVG: 775750 -100.16 39.7827 121.434 26.0533 13.8544 14.297 116.385 5.11902 -36.3088 ENERGY: 775750 2878.0715 12344.9453 6479.9027 257.2451 -121169.2535 1622.7322 0.0000 0.0000 31845.7419 -65740.6146 310.1091 -65520.7730 -65513.9020 309.4764 -14.3125 29.2242 459953.3541 -44.2469 -40.8714 PRESSURE: 775800 107.701 380.197 -24.0767 380.197 -157.892 21.4438 -24.0767 21.4438 182.416 GPRESSURE: 775800 140.25 468.902 -152.522 407.599 -93.7784 18.4911 -72.3126 53.0984 163.922 PRESSAVG: 775800 -128.731 -12.8754 -73.6813 -12.8754 26.9711 -31.7816 -73.6813 -31.7816 -60.4214 GPRESSAVG: 775800 -127.753 -15.1831 -74.3022 -2.23684 24.6193 -23.4027 -87.2373 -29.9309 -57.4509 ENERGY: 775800 2841.6973 12507.3539 6502.5033 261.5905 -121151.3826 1603.1570 0.0000 0.0000 31635.3351 -65799.7455 308.0602 -65574.1393 -65588.0847 309.1517 44.0749 70.1312 459684.6413 -54.0605 -53.5282 PRESSURE: 775850 -288.361 -89.4011 90.3121 -89.4011 239.778 -263.26 90.3121 -263.26 41.0998 GPRESSURE: 775850 -139.529 -4.93342 82.8814 14.3624 130.615 -174.717 169.397 -391.103 130.591 PRESSAVG: 775850 -69.0582 -61.8785 -94.184 -61.8785 -72.0813 9.38688 -94.184 9.38688 45.2278 GPRESSAVG: 775850 -61.1409 -45.5859 -100.082 -63.6119 -74.7005 8.29858 -74.5383 3.19458 45.6728 ENERGY: 775850 2911.0447 12508.5819 6448.2478 245.0458 -121144.9063 1451.1191 0.0000 0.0000 31845.1748 -65735.6922 310.1035 -65509.6645 -65524.3427 309.3445 -2.4943 40.5590 459451.7373 -31.9705 -30.0562 PRESSURE: 775900 -32.2142 -168.166 -130.582 -168.166 -133.85 -157.017 -130.582 -157.017 199.29 GPRESSURE: 775900 -104.368 -290.118 -38.0814 -166.948 41.775 -213.101 -66.8387 -33.6091 182.185 PRESSAVG: 775900 -108.903 2.65126 -101.436 2.65126 -21.0924 -109.035 -101.436 -109.035 65.7182 GPRESSAVG: 775900 -118.418 -10.6278 -96.9729 -2.61725 -18.9988 -113.811 -116.287 -119.951 67.5271 ENERGY: 775900 2942.6760 12365.0365 6486.3152 252.5220 -121254.3253 1505.9123 0.0000 0.0000 31878.2629 -65823.6004 310.4258 -65599.7691 -65606.7170 309.2667 11.0753 39.8642 458653.5957 -21.4258 -23.2967 PRESSURE: 775950 -244.15 -128.503 25.2888 -128.503 -535.151 -62.098 25.2888 -62.098 -419.701 GPRESSURE: 775950 -331.337 -113.17 125.473 -261.971 -435.228 -71.5651 -6.70564 0.256702 -368.997 PRESSAVG: 775950 -22.378 -3.36614 -5.08889 -3.36614 -64.7374 -22.1712 -5.08889 -22.1712 75.8914 GPRESSAVG: 775950 -24.9781 -5.22993 2.69828 -5.47211 -59.4793 -11.3271 0.488863 -15.6389 73.9896 ENERGY: 775950 2954.6530 12338.9152 6501.2117 252.4034 -120975.7966 1373.9582 0.0000 0.0000 31594.6762 -65959.9790 307.6642 -65739.2764 -65734.6672 308.8423 -399.6675 -378.5205 459172.8200 -3.7413 -3.4893 PRESSURE: 776000 -205.729 -220.222 2.66263 -220.222 -291.367 338.658 2.66263 338.658 -503.729 GPRESSURE: 776000 -234.075 -246.578 -10.3203 -296.841 -304.19 308.995 -107.413 225.094 -391.985 PRESSAVG: 776000 -199.184 -138.024 39.5428 -138.024 -160.98 60.9908 39.5428 60.9908 -46.8201 GPRESSAVG: 776000 -196.425 -129.56 41.7621 -148.476 -166.53 48.0999 37.8297 63.5431 -44.7033 TIMING: 776000 CPU: 692.912, 0.028485/step Wall: 692.912, 0.028485/step, 1.78823 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: 776000 2930.4536 12410.7026 6526.4565 259.4869 -121273.7687 1465.3880 0.0000 0.0000 31674.9627 -66006.3184 308.4460 -65786.7726 -65780.6765 308.3489 -333.6083 -310.0834 459093.3554 -135.6616 -135.8862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 776000 WRITING COORDINATES TO DCD FILE AT STEP 776000 WRITING COORDINATES TO RESTART FILE AT STEP 776000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 776000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 776050 106.771 47.6697 -90.9454 47.6697 308.998 -281.476 -90.9454 -281.476 28.5434 GPRESSURE: 776050 216.133 44.9848 -196.504 17.7332 284.028 -201.5 66.4329 -351.729 -17.2349 PRESSAVG: 776050 13.6481 -21.9548 -31.8253 -21.9548 63.5091 17.8783 -31.8253 17.8783 30.3787 GPRESSAVG: 776050 14.9002 -21.2801 -41.9411 -16.5643 68.6159 15.2739 -37.8469 11.5052 24.3493 ENERGY: 776050 2862.0710 12468.5135 6491.7464 261.6695 -121055.8577 1354.4835 0.0000 0.0000 31642.8611 -65974.5126 308.1334 -65755.8031 -65750.5479 308.3737 148.1041 160.9752 458734.8408 35.8453 35.9552 PRESSURE: 776100 148.39 -175.101 -155.51 -175.101 30.1736 -93.9433 -155.51 -93.9433 -482.988 GPRESSURE: 776100 68.6918 -294.477 -85.8262 -50.2372 109.878 -48.9567 -40.812 -116.714 -417.657 PRESSAVG: 776100 -66.6732 -43.8293 1.72257 -43.8293 -88.6882 -0.698758 1.72257 -0.698758 -104.266 GPRESSAVG: 776100 -71.9435 -53.7801 9.19135 -28.6263 -94.6873 4.52817 4.77068 2.48931 -96.8688 ENERGY: 776100 2869.9749 12292.1007 6444.5775 272.6692 -120917.9336 1391.9088 0.0000 0.0000 31584.7323 -66061.9703 307.5674 -65840.3572 -65844.9757 308.3922 -101.4746 -79.6957 458510.3214 -86.5424 -87.8332 PRESSURE: 776150 -111.655 353.328 194.74 353.328 -270.388 144.426 194.74 144.426 231.36 GPRESSURE: 776150 -27.8864 224.235 143.44 342.785 -211.395 123.244 137.728 96.2388 219.749 PRESSAVG: 776150 -178.636 -34.5381 68.9774 -34.5381 -73.1656 73.2383 68.9774 73.2383 -19.2697 GPRESSAVG: 776150 -178.333 -23.6343 58.3546 -43.3758 -69.166 70.7658 75.3428 66.5236 -24.1231 ENERGY: 776150 2931.2209 12364.6909 6489.2537 249.7801 -121377.8336 1599.1226 0.0000 0.0000 31712.0744 -66031.6908 308.8074 -65810.4048 -65815.6005 308.5128 -50.2277 -6.5109 457571.1858 -90.3572 -90.5408 PRESSURE: 776200 -122.074 46.9028 387.482 46.9028 -130.923 129.547 387.482 129.547 329.325 GPRESSURE: 776200 -111.655 33.985 427.743 105.409 -103.042 154.422 206.77 63.1713 360.591 PRESSAVG: 776200 106.658 -56.902 111.157 -56.902 7.79107 131.13 111.157 131.13 5.43652 GPRESSAVG: 776200 106.591 -59.3074 113.96 -66.058 9.49401 138.155 110.565 132.385 2.69842 ENERGY: 776200 2875.1181 12222.3252 6536.8508 271.0764 -121130.2759 1458.7874 0.0000 0.0000 31784.0069 -65982.1111 309.5079 -65763.5791 -65757.5393 309.7401 25.4427 48.6314 458129.3429 39.9617 39.5945 PRESSURE: 776250 -48.5913 -267.687 -226.559 -267.687 254.549 -167.447 -226.559 -167.447 382.126 GPRESSURE: 776250 -25.4278 -178.639 94.2868 -203.621 210.115 -199.427 -244.881 -161.366 403.724 PRESSAVG: 776250 145.634 -22.6037 88.0994 -22.6037 118.916 -86.0232 88.0994 -86.0232 78.7709 GPRESSAVG: 776250 149.661 -23.124 95.5078 -18.8443 106.635 -98.9521 79.4829 -84.6041 75.9497 ENERGY: 776250 2861.0491 12498.0214 6564.7975 249.0189 -121125.4673 1509.3426 0.0000 0.0000 31529.7338 -65913.5040 307.0318 -65692.3589 -65700.3249 308.7691 196.0276 196.1369 458105.7814 114.4404 110.7484 PRESSURE: 776300 -102.81 -154.876 -26.0665 -154.876 -243.653 239.093 -26.0665 239.093 -169.622 GPRESSURE: 776300 -163.791 -37.5975 -2.89112 -299.985 -132.505 317.819 -126.581 196.35 -151.939 PRESSAVG: 776300 -67.2236 36.0683 -40.1842 36.0683 -20.3531 79.168 -40.1842 79.168 -70.4852 GPRESSAVG: 776300 -75.4067 42.0691 -45.6551 32.0006 -17.8661 80.752 -46.5097 75.5648 -59.8663 ENERGY: 776300 2864.0814 12377.9885 6491.3859 278.0568 -120941.2886 1379.4755 0.0000 0.0000 31688.6423 -65861.6582 308.5793 -65646.1673 -65631.3360 308.7639 -172.0280 -149.4115 459096.0800 -52.6873 -51.0464 PRESSURE: 776350 41.5324 -267.422 -58.6173 -267.422 660.815 100.569 -58.6173 100.569 176.438 GPRESSURE: 776350 88.7042 -246.06 -55.245 -231.534 666.219 187.178 -244.017 227.148 178.218 PRESSAVG: 776350 -175.397 -19.5489 16.3485 -19.5489 47.4605 66.2114 16.3485 66.2114 57.3649 GPRESSAVG: 776350 -176.383 -35.1753 4.94555 -6.8168 56.4181 79.1821 23.6311 65.7568 48.2506 ENERGY: 776350 2848.4688 12334.8137 6503.2328 268.8085 -121220.0993 1587.3516 0.0000 0.0000 31854.8260 -65822.5980 310.1975 -65600.0792 -65610.4328 309.6438 292.9282 311.0470 458884.4137 -23.5237 -23.9048 LDB: TIME 711.126 LOAD: AVG 2.64928 MAX 2.76647 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.803719 LDB: TIME 711.128 LOAD: AVG 2.64928 MAX 2.70152 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.803719 PRESSURE: 776400 -192.137 -79.6846 -39.4694 -79.6846 334.279 10.126 -39.4694 10.126 -31.1782 GPRESSURE: 776400 -160.433 -35.5426 32.7523 72.0578 288.382 -43.7089 -93.4099 -168.461 -1.7628 PRESSAVG: 776400 58.3161 -178.786 -1.48947 -178.786 210.675 -34.0556 -1.48947 -34.0556 -14.7264 GPRESSAVG: 776400 61.7234 -174.335 -1.97153 -183.694 203.413 -44.415 -10.8352 -32.9621 -15.4524 ENERGY: 776400 2857.8769 12310.9583 6467.3888 272.7496 -121124.1522 1462.3401 0.0000 0.0000 31722.8344 -66030.0041 308.9122 -65809.3845 -65811.4501 309.2930 36.9880 42.0620 458915.9678 84.7549 83.2278 PRESSURE: 776450 -62.4864 -79.3394 61.0536 -79.3394 124.242 -81.7289 61.0536 -81.7289 31.7216 GPRESSURE: 776450 -7.72213 -77.1056 -13.7054 -53.3263 144.728 -82.386 180.582 10.3666 7.0854 PRESSAVG: 776450 12.5749 24.4968 36.0264 24.4968 57.5922 -70.6536 36.0264 -70.6536 -8.88849 GPRESSAVG: 776450 9.20267 16.2729 38.8698 25.3602 64.2535 -73.3553 41.7099 -74.3151 -8.68421 ENERGY: 776450 2959.9094 12389.5985 6527.3113 271.8077 -120996.5698 1320.2633 0.0000 0.0000 31575.9229 -65951.7567 307.4816 -65729.5617 -65735.2781 308.6891 31.1591 48.0305 458835.7671 20.4262 21.5907 PRESSURE: 776500 -410.406 275.618 45.2861 275.618 38.687 108.482 45.2861 108.482 -3.87492 GPRESSURE: 776500 -427.471 141.196 -59.2046 132.656 114.677 70.5448 14.3939 255.605 -5.85574 PRESSAVG: 776500 -327.87 99.6798 -22.6432 99.6798 -57.1293 -57.4315 -22.6432 -57.4315 3.17642 GPRESSAVG: 776500 -320.152 105.089 -24.4297 84.3137 -61.7967 -46.6421 -15.6276 -57.7595 -2.51016 TIMING: 776500 CPU: 707.274, 0.0287241/step Wall: 707.274, 0.0287241/step, 1.79924 hours remaining, 81407 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 776500 2840.0060 12418.1353 6534.7756 261.2286 -121145.2100 1383.5910 0.0000 0.0000 31826.9188 -65880.5546 309.9258 -65658.4696 -65665.1140 308.8566 -125.1979 -106.2165 459293.6086 -127.2743 -128.1529 PRESSURE: 776550 -235.176 -31.6203 -179.835 -31.6203 -195.565 -295.946 -179.835 -295.946 -8.53383 GPRESSURE: 776550 -233.098 48.1285 -154.386 16.2433 -113.583 -326.265 -208.223 5.2998 -4.80868 PRESSAVG: 776550 -69.4965 -0.422488 61.9604 -0.422488 -145.664 -48.5804 61.9604 -48.5804 -57.4797 GPRESSAVG: 776550 -78.8119 -5.79686 76.8471 10.8058 -148.515 -63.9163 51.283 -33.3981 -44.8992 ENERGY: 776550 2917.1844 12464.9702 6547.4517 247.6221 -121430.9030 1704.0740 0.0000 0.0000 31599.0883 -65950.5123 307.7072 -65728.5108 -65731.6591 309.0388 -146.4249 -117.1633 458903.7968 -90.8800 -90.7421 PRESSURE: 776600 -610.17 -288.144 -252.465 -288.144 410.206 -4.10829 -252.465 -4.10829 -39.065 GPRESSURE: 776600 -539.216 -180.633 -231.518 -213.71 299.894 25.1726 -235.905 -122.773 52.1634 PRESSAVG: 776600 -36.5254 9.68533 -16.3168 9.68533 85.1758 -24.0879 -16.3168 -24.0879 57.3322 GPRESSAVG: 776600 -31.0915 13.4292 -23.6173 11.1594 88.0501 -13.5002 -1.88862 -44.7304 43.1039 ENERGY: 776600 2923.3122 12413.6491 6562.8628 271.1854 -121191.3091 1513.6276 0.0000 0.0000 31618.8106 -65887.8615 307.8992 -65664.7053 -65671.7935 308.7719 -79.6763 -62.3864 458690.3866 35.3275 33.3542 PRESSURE: 776650 582.269 -18.3744 202.26 -18.3744 52.5371 151.157 202.26 151.157 320.28 GPRESSURE: 776650 470.592 -1.34695 139.876 -31.4843 71.1951 77.7025 285.849 30.569 448.62 PRESSAVG: 776650 -53.5824 -145.275 29.5938 -145.275 118.915 31.0745 29.5938 31.0745 -44.4338 GPRESSAVG: 776650 -53.2985 -150.998 31.0588 -142.873 111.82 36.9553 40.9611 37.4329 -33.373 ENERGY: 776650 2851.6113 12570.3568 6576.4346 262.4871 -121194.9492 1537.6286 0.0000 0.0000 31536.2222 -65860.2086 307.0950 -65636.4040 -65648.2548 308.7672 318.3618 330.1356 458279.7523 6.9663 8.3829 PRESSURE: 776700 157.465 -254.393 158.307 -254.393 131.513 -2.92633 158.307 -2.92633 105.422 GPRESSURE: 776700 119 -310.746 106.664 -167.776 246.895 73.7993 123.589 0.617158 93.2387 PRESSAVG: 776700 148.74 -63.4267 -87.4352 -63.4267 35.0975 20.6029 -87.4352 20.6029 -71.2224 GPRESSAVG: 776700 136.831 -57.0986 -89.596 -67.0261 42.1765 20.9274 -113.214 19.824 -64.5321 ENERGY: 776700 2780.8563 12333.5165 6508.8419 236.3389 -120987.9825 1420.0676 0.0000 0.0000 31727.3939 -65980.9673 308.9566 -65760.0672 -65759.9671 308.6602 131.4671 153.0445 458432.4959 37.5384 38.1586 PRESSURE: 776750 -342.418 38.7322 156.474 38.7322 -69.9464 -6.81187 156.474 -6.81187 42.2708 GPRESSURE: 776750 -279.589 86.1027 70.3273 14.5982 -87.2265 108.687 158.248 -71.3607 92.1674 PRESSAVG: 776750 -142.5 -50.7332 162.418 -50.7332 -30.4821 -65.4651 162.418 -65.4651 -18.1219 GPRESSAVG: 776750 -134.34 -41.3062 155.887 -34.6491 -32.9263 -61.5638 177.043 -67.8224 -19.2668 ENERGY: 776750 2840.2355 12425.8005 6469.7999 247.5393 -121162.8082 1430.3802 0.0000 0.0000 31803.4375 -65945.6152 309.6971 -65724.8455 -65725.1706 308.6622 -123.3645 -91.5494 457834.8695 -63.7013 -62.1777 PRESSURE: 776800 213.966 -59.1891 -85.9165 -59.1891 -558.351 -29.4157 -85.9165 -29.4157 -78.6282 GPRESSURE: 776800 235.843 -82.6809 -162.026 2.33517 -500.972 19.9077 -138.903 -19.3882 -58.694 PRESSAVG: 776800 221.949 -92.545 19.845 -92.545 38.7347 -86.6502 19.845 -86.6502 58.0046 GPRESSAVG: 776800 220.416 -111.934 13.2639 -84.8304 39.4925 -94.9963 19.768 -80.427 59.7414 ENERGY: 776800 2907.2790 12358.2231 6520.4931 252.6541 -120937.9544 1467.8688 0.0000 0.0000 31542.1750 -65889.2613 307.1530 -65664.7566 -65677.8585 308.8503 -141.0043 -107.9410 457106.6652 106.2296 106.5500 PRESSURE: 776850 196.453 82.8209 -217.522 82.8209 238.557 54.5909 -217.522 54.5909 211.894 GPRESSURE: 776850 201.651 161.369 -230.084 -0.97234 279.654 -75.2236 -138.936 180.234 262.49 PRESSAVG: 776850 115.043 17.5165 -21.164 17.5165 7.32991 31.1559 -21.164 31.1559 -14.5213 GPRESSAVG: 776850 112.459 33.1713 -23.1538 9.24587 12.097 24.2893 -9.87415 42.1366 -13.8751 ENERGY: 776850 2844.3515 12476.8252 6485.3606 252.4766 -120979.5569 1474.9514 0.0000 0.0000 31482.2255 -65963.3662 306.5692 -65742.1983 -65743.2444 308.4039 215.6347 247.9321 458239.6008 35.9504 36.8935 PRESSURE: 776900 -211.225 115.379 120.207 115.379 -122.03 -245.804 120.207 -245.804 -240.762 GPRESSURE: 776900 -159.103 49.5123 131.913 -91.4398 -172.931 -370.319 176.206 -226.156 -160.455 PRESSAVG: 776900 -194.88 26.4467 22.1436 26.4467 -116.27 2.13979 22.1436 2.13979 -57.1325 GPRESSAVG: 776900 -189.225 27.5924 42.8323 10.4228 -121.143 13.4633 7.26091 -5.85372 -57.1677 ENERGY: 776900 2898.4687 12547.1341 6427.7078 243.5872 -121417.9809 1514.9199 0.0000 0.0000 31811.0466 -65975.1166 309.7712 -65753.1256 -65755.6654 308.5564 -191.3392 -164.1629 458006.5601 -122.7609 -122.5121 PRESSURE: 776950 6.38283 -134.748 167.226 -134.748 -29.0467 14.9771 167.226 14.9771 -380.818 GPRESSURE: 776950 -14.3535 -81.2193 70.5506 -46.3442 25.6687 -184.704 97.5627 138.286 -318.326 PRESSAVG: 776950 -3.70441 -67.444 153.275 -67.444 18.5832 -190.672 153.275 -190.672 7.31143 GPRESSAVG: 776950 -10.1747 -66.3527 136.037 -68.1194 22.4052 -187.588 156.563 -193.243 10.2689 ENERGY: 776950 2960.5948 12485.0510 6521.5397 251.3870 -121008.4469 1325.8769 0.0000 0.0000 31742.8763 -65721.1212 309.1074 -65495.3192 -65514.4676 309.5438 -134.4940 -102.3369 458986.9752 7.3967 7.4998 WRITING COORDINATES TO DCD FILE AT STEP 777000 WRITING COORDINATES TO RESTART FILE AT STEP 777000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 777000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 777000 -678.446 45.2023 67.0704 45.2023 558.897 -58.7344 67.0704 -58.7344 193.283 GPRESSURE: 777000 -467.307 108.316 -67.2403 174.286 484.44 -0.450217 170.122 -77.2425 110.167 PRESSAVG: 777000 -68.0048 75.3998 -33.9472 75.3998 64.7674 -6.5848 -33.9472 -6.5848 14.728 GPRESSAVG: 777000 -70.3533 78.5777 -17.2647 91.9608 58.7985 -11.2989 -39.3628 -3.78549 18.7422 TIMING: 777000 CPU: 721.644, 0.0287407/step Wall: 721.644, 0.0287407/step, 1.79629 hours remaining, 81533 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 777000 2843.6619 12352.6429 6574.8238 244.4775 -120868.5373 1320.3102 0.0000 0.0000 31640.4516 -65892.1693 308.1100 -65670.8567 -65669.8204 308.9702 24.5779 42.4334 457712.9603 3.8302 2.3958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 777000 PRESSURE: 777050 167.509 -13.4315 -55.7175 -13.4315 42.6703 -407.283 -55.7175 -407.283 -204.666 GPRESSURE: 777050 123.218 105.399 -64.7388 -67.642 48.816 -394.789 -21.8599 -453.656 -44.0211 PRESSAVG: 777050 -212.002 -43.171 16.3022 -43.171 109.769 -24.2423 16.3022 -24.2423 -59.0848 GPRESSAVG: 777050 -206.039 -39.5309 6.28572 -50.7884 105.621 -6.99861 23.4283 -28.0207 -62.6852 ENERGY: 777050 2817.5772 12502.9823 6490.4197 246.4204 -120986.1302 1414.4703 0.0000 0.0000 31566.4769 -65947.7834 307.3896 -65725.4904 -65729.9785 308.6352 1.8379 42.6709 457657.2119 -53.7728 -54.3678 PRESSURE: 777100 55.8707 -288.049 64.9402 -288.049 167.387 87.2685 64.9402 87.2685 26.2882 GPRESSURE: 777100 -45.7892 -337.631 36.231 -234.576 313.32 214.17 20.7055 84.069 80.5655 PRESSAVG: 777100 46.5798 -101.982 -135.283 -101.982 134.64 -22.2312 -135.283 -22.2312 90.302 GPRESSAVG: 777100 46.6219 -120.298 -140.976 -89.1932 136.586 -34.7759 -135.092 -19.8071 88.462 ENERGY: 777100 2881.3761 12363.7805 6542.5630 250.5854 -121295.7527 1583.6462 0.0000 0.0000 31720.0141 -65953.7874 308.8847 -65732.3889 -65735.1866 309.1939 83.1820 116.0322 457565.0579 90.5072 90.5566 PRESSURE: 777150 -362.74 -48.5844 -325.594 -48.5844 -440.994 -363.28 -325.594 -363.28 297.569 GPRESSURE: 777150 -245.531 -86.9917 -261.667 -0.149835 -396.77 -246.897 -322.735 -170.66 188.933 PRESSAVG: 777150 -90.9984 -5.49767 50.0609 -5.49767 69.6649 -83.0145 50.0609 -83.0145 79.5862 GPRESSAVG: 777150 -94.2341 3.10592 63.9634 -10.874 68.2366 -82.694 54.1082 -81.4581 78.1421 ENERGY: 777150 2932.8505 12443.6342 6562.1753 275.0027 -121153.8790 1315.4225 0.0000 0.0000 31630.5290 -65994.2646 308.0134 -65773.1418 -65774.0710 308.7622 -168.7215 -151.1229 458055.5826 19.4175 17.3815 PRESSURE: 777200 -149.824 155.833 -174.905 155.833 -594.413 211.632 -174.905 211.632 -57.4263 GPRESSURE: 777200 -111.624 272.468 -125.592 -34.1497 -583.986 93.4902 -241.899 159.391 -12.8352 PRESSAVG: 777200 -36.9557 12.0033 -210.919 12.0033 -57.8929 33.2039 -210.919 33.2039 -18.7545 GPRESSAVG: 777200 -35.8184 4.10389 -202.31 6.77991 -63.0116 30.0825 -220.517 22.2607 -14.1136 ENERGY: 777200 2862.9069 12415.9804 6484.8536 268.8976 -121344.2150 1578.5006 0.0000 0.0000 31597.1715 -66135.9044 307.6885 -65909.9867 -65929.4232 308.5811 -267.2211 -236.1483 458660.0047 -37.8677 -37.6479 PRESSURE: 777250 588.955 83.8392 -214.714 83.8392 119.946 -215.739 -214.714 -215.739 -191.013 GPRESSURE: 777250 534.572 108.164 -127.552 136.229 203.841 -374.531 -311.125 -259.893 -137.993 PRESSAVG: 777250 67.229 22.6195 106.754 22.6195 34.1076 49.9444 106.754 49.9444 36.1294 GPRESSAVG: 777250 61.0575 33.1959 100.536 17.4037 35.5313 45.8472 108.198 40.9641 37.2014 ENERGY: 777250 2853.2148 12432.2568 6442.8060 244.4102 -121112.5889 1448.0938 0.0000 0.0000 31667.2084 -66024.5988 308.3705 -65805.0437 -65800.9103 308.6787 172.6296 200.1401 458586.5171 45.8220 44.5967 PRESSURE: 777300 176.908 141.918 69.6229 141.918 -63.3074 -171.083 69.6229 -171.083 -405.555 GPRESSURE: 777300 191.194 38.3718 31.0254 -6.14545 -61.8529 -107.882 43.5952 -218.758 -327.786 PRESSAVG: 777300 116.146 -15.7409 -158.2 -15.7409 105.418 -91.7981 -158.2 -91.7981 -8.08398 GPRESSAVG: 777300 129.805 -13.4115 -162.395 -24.7775 101.41 -83.1799 -147.715 -82.5186 -17.6587 ENERGY: 777300 2847.9512 12336.6914 6494.7679 240.1135 -121326.8390 1534.4455 0.0000 0.0000 31866.9871 -66005.8824 310.3160 -65789.6979 -65774.4690 308.3302 -97.3180 -66.1483 458995.2107 71.1601 71.1854 PRESSURE: 777350 142.112 -336.819 -63.7055 -336.819 357.36 33.2022 -63.7055 33.2022 141.294 GPRESSURE: 777350 213.189 -382.369 -23.2245 -160.507 381.465 78.9429 2.49541 20.6727 165.342 PRESSAVG: 777350 130.741 111.004 23.9755 111.004 127.388 15.7694 23.9755 15.7694 26.5032 GPRESSAVG: 777350 120.616 108.1 16.3514 112.301 130.448 15.6472 20.6567 5.45196 23.8877 ENERGY: 777350 2830.3724 12309.7277 6519.8224 268.0197 -121196.5655 1713.8641 0.0000 0.0000 31729.2356 -65825.5236 308.9745 -65606.9713 -65600.1699 308.6618 213.5885 253.3321 459159.2073 94.8771 91.6508 PRESSURE: 777400 391.374 -79.6038 -278.801 -79.6038 548.975 -219.445 -278.801 -219.445 235.656 GPRESSURE: 777400 411.045 -32.3323 -194.258 -88.1058 505.501 -289.273 -247.356 -126.672 337.053 PRESSAVG: 777400 10.912 17.2858 -18.8059 17.2858 47.9157 -95.2445 -18.8059 -95.2445 -22.2133 GPRESSAVG: 777400 16.8609 21.3766 -8.88212 25.4951 43.0787 -107.569 -10.5302 -85.0261 -22.4404 ENERGY: 777400 2868.9130 12404.8192 6513.3999 276.6985 -120945.4025 1447.9387 0.0000 0.0000 31687.7241 -65745.9092 308.5703 -65524.4894 -65529.6012 308.4897 392.0014 417.8662 459027.4538 12.2048 12.4997 PRESSURE: 777450 113.166 -127.719 163.464 -127.719 311.665 -76.2145 163.464 -76.2145 113.814 GPRESSURE: 777450 168.662 -102.994 128.141 -138.654 218.087 -174.131 133.716 -38.4523 191.4 PRESSAVG: 777450 -106.511 28.0702 -67.1904 28.0702 -22.3579 -96.142 -67.1904 -96.142 62.104 GPRESSAVG: 777450 -107.264 34.5954 -80.0421 28.9577 -19.4537 -86.1395 -62.673 -100.51 55.5933 ENERGY: 777450 2826.0275 12519.9782 6558.1777 265.3518 -120963.8221 1426.4232 0.0000 0.0000 31784.2721 -65583.5916 309.5105 -65362.0007 -65365.2787 309.1203 179.5484 192.7162 458769.9233 -22.2549 -23.7082 PRESSURE: 777500 -414.9 -37.0751 -349.373 -37.0751 -131.197 -50.9021 -349.373 -50.9021 155.559 GPRESSURE: 777500 -463.007 -63.3678 -256.466 -19.2917 -45.2723 -86.1089 -312.8 -3.85662 224.066 PRESSAVG: 777500 -23.9759 9.01395 80.9903 9.01395 114.007 28.5537 80.9903 28.5537 35.5276 GPRESSAVG: 777500 -29.5891 1.93226 94.8585 0.0757129 117.739 23.1515 62.9815 21.8837 39.4788 TIMING: 777500 CPU: 735.983, 0.0286778/step Wall: 735.983, 0.0286778/step, 1.78838 hours remaining, 81383 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 777500 2802.6182 12531.7511 6547.4044 251.4452 -120869.6960 1410.5363 0.0000 0.0000 31663.9070 -65662.0338 308.3384 -65437.9094 -65449.2614 309.9735 -130.1793 -94.7379 459115.7699 41.8530 42.5430 PRESSURE: 777550 -49.2136 -307.645 62.8522 -307.645 88.6456 -420.975 62.8522 -420.975 -52.8576 GPRESSURE: 777550 -85.0074 -251.938 117.977 -158.18 185.949 -453.117 57.1506 -459.658 -45.9178 PRESSAVG: 777550 -162.149 33.2977 -5.1735 33.2977 -182.457 -122.836 -5.1735 -122.836 21.0645 GPRESSAVG: 777550 -160.768 23.589 0.964004 51.4165 -182.677 -120.799 2.19999 -105.086 22.268 ENERGY: 777550 2879.8076 12382.6537 6495.8125 246.0768 -120693.0268 1384.4441 0.0000 0.0000 31680.9350 -65623.2971 308.5042 -65403.0492 -65399.2940 308.4845 -4.4752 18.3411 459763.4437 -107.8472 -107.0593 PRESSURE: 777600 -21.6433 -213.955 188.506 -213.955 -127.827 -45.0576 188.506 -45.0576 -342.418 GPRESSURE: 777600 166.596 -236.289 258.888 -89.7106 -245.584 -123.117 70.7228 -5.88519 -311.319 PRESSAVG: 777600 -37.4491 -10.9459 4.59763 -10.9459 111.331 -59.0399 4.59763 -59.0399 10.4701 GPRESSAVG: 777600 -31.4087 -10.8981 -6.63823 -8.01013 95.9205 -60.3683 4.66587 -58.3792 7.32507 ENERGY: 777600 2876.8784 12457.0712 6577.5599 242.2530 -120940.6151 1345.2326 0.0000 0.0000 31742.3023 -65699.3178 309.1018 -65474.3957 -65487.0714 309.4952 -163.9627 -130.1022 459303.2993 28.1172 23.9456 PRESSURE: 777650 -145.752 413.115 4.27451 413.115 -229.059 214.338 4.27451 214.338 -162.86 GPRESSURE: 777650 -175.749 279.373 120.506 497.528 -215.001 227.738 30.8356 192.903 -110.673 PRESSAVG: 777650 50.5488 51.1978 73.8387 51.1978 -90.8578 -65.9834 73.8387 -65.9834 33.5253 GPRESSAVG: 777650 48.2027 56.0968 70.7892 41.2191 -88.99 -56.9192 76.9889 -64.6518 31.5879 ENERGY: 777650 2834.0801 12504.7127 6518.9987 269.6080 -120907.6088 1288.5625 0.0000 0.0000 31911.1763 -65580.4705 310.7463 -65360.7961 -65356.6536 310.1708 -179.2237 -167.1409 459523.1125 -2.2612 -3.0665 PRESSURE: 777700 -597.226 -99.6766 152.692 -99.6766 -361.623 -63.3577 152.692 -63.3577 269.646 GPRESSURE: 777700 -573.617 -66.7254 122.385 -48.1659 -321.75 -95.9008 187.139 153.267 298.898 PRESSAVG: 777700 129.923 -46.16 131.179 -46.16 -223.094 60.7765 131.179 60.7765 41.8249 GPRESSAVG: 777700 123.653 -39.3052 122.398 -43.6293 -216.399 62.2874 146.526 60.778 39.7106 ENERGY: 777700 2877.2601 12413.4008 6575.3636 271.7617 -121088.7359 1539.8922 0.0000 0.0000 31874.0736 -65536.9838 310.3850 -65321.6200 -65303.7024 310.0055 -229.7345 -198.8226 459943.2089 -17.1154 -17.6783 PRESSURE: 777750 257 -56.4194 -188.248 -56.4194 -311.45 262.915 -188.248 262.915 591.873 GPRESSURE: 777750 156.31 -169.117 -81.0622 -238.838 -125.319 178.196 -164.046 282.264 593.605 PRESSAVG: 777750 159.488 -35.0736 50.6905 -35.0736 93.1096 -44.0564 50.6905 -44.0564 65.6387 GPRESSAVG: 777750 147.709 -38.0591 65.9147 -31.11 105 -47.3137 44.0606 -43.0911 62.4846 ENERGY: 777750 2876.8697 12649.0484 6563.8481 251.4805 -121221.6704 1531.5190 0.0000 0.0000 31872.8901 -65476.0147 310.3734 -65255.7061 -65255.8031 310.7918 179.1410 208.1983 459739.8492 106.0788 105.0646 PRESSURE: 777800 -192.315 -318.681 102.883 -318.681 44.3099 24.3437 102.883 24.3437 -474.114 GPRESSURE: 777800 -223.638 -230.6 7.28072 -154.843 -7.14971 141.409 169.002 29.548 -289.405 PRESSAVG: 777800 2.87415 -30.0823 46.8144 -30.0823 -105.866 -3.82728 46.8144 -3.82728 65.8805 GPRESSAVG: 777800 4.1158 -25.411 46.3573 -29.0582 -118.623 3.79086 55.5346 -7.44976 71.1163 ENERGY: 777800 2889.6052 12542.1567 6518.9957 256.8032 -120851.7148 1402.0447 0.0000 0.0000 31750.4844 -65491.6250 309.1815 -65274.2743 -65261.7149 310.3922 -207.3730 -173.3974 459524.8299 -12.3703 -14.4636 PRESSURE: 777850 263.752 28.3013 36.0642 28.3013 -329.819 -199.485 36.0642 -199.485 -79.1015 GPRESSURE: 777850 275.381 61.6425 -191.625 -79.1 -296.703 -180.902 -14.7484 -122.928 -27.0688 PRESSAVG: 777850 45.0832 -65.056 -0.657375 -65.056 -173.005 -44.8861 -0.657375 -44.8861 -18.7535 GPRESSAVG: 777850 45.6302 -57.1021 -2.74892 -63.6064 -170.574 -50.7108 -12.2268 -34.8782 -19.7178 ENERGY: 777850 2914.2556 12358.5414 6565.4176 267.7289 -120780.8575 1381.9162 0.0000 0.0000 31827.3287 -65465.6691 309.9298 -65244.3205 -65249.7507 310.1867 -48.3895 -16.1303 459494.5499 -48.8917 -48.2207 PRESSURE: 777900 -117.337 132.932 -5.82379 132.932 -536.008 24.873 -5.82379 24.873 19.5389 GPRESSURE: 777900 -87.4866 -63.0657 15.7452 218.402 -466.889 -14.9094 10.0001 59.9476 -37.5836 PRESSAVG: 777900 161.918 -109.885 20.9012 -109.885 -1.02454 -35.5268 20.9012 -35.5268 -26.3858 GPRESSAVG: 777900 162.089 -127.994 16.0227 -105.487 -0.0574067 -36.6873 29.4611 -47.0502 -33.7262 ENERGY: 777900 2895.4897 12390.6258 6579.8720 281.2961 -121118.7103 1603.7868 0.0000 0.0000 31914.9184 -65452.7215 310.7827 -65227.9656 -65243.4892 311.6821 -211.2687 -197.3197 460116.8495 44.8359 42.7684 PRESSURE: 777950 -277.049 141.942 44.0032 141.942 12.5825 24.9168 44.0032 24.9168 -191.328 GPRESSURE: 777950 -192.502 94.9591 227.775 271.194 -42.278 27.0063 146.631 -141.135 -191.515 PRESSAVG: 777950 35.7099 -75.4286 -120.788 -75.4286 -42.3616 -25.9002 -120.788 -25.9002 -35.3581 GPRESSAVG: 777950 32.8546 -73.6991 -110.629 -78.6818 -45.6813 -18.4138 -125.427 -23.6872 -28.5676 ENERGY: 777950 2825.6071 12384.9914 6563.6189 253.1833 -120839.1193 1398.5884 0.0000 0.0000 31833.0502 -65580.0799 309.9855 -65357.2252 -65367.2529 309.5688 -151.9315 -142.0982 461223.0198 -14.0033 -13.7981 PRESSURE: 778000 59.8471 228.452 404.953 228.452 -225.205 -109.34 404.953 -109.34 27.1768 GPRESSURE: 778000 113.581 280.168 401.834 196.354 -163.429 -120.017 151.383 10.4224 -19.4969 PRESSAVG: 778000 -110.797 11.004 98.8438 11.004 -170.294 -108.131 98.8438 -108.131 -9.85492 GPRESSAVG: 778000 -112.702 19.8472 93.9422 8.45286 -161.915 -120.235 102.716 -103.585 -13.2787 TIMING: 778000 CPU: 750.285, 0.0286035/step Wall: 750.285, 0.0286035/step, 1.77977 hours remaining, 81510 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 778000 2828.6364 12368.2404 6545.9756 256.0814 -120650.9638 1469.7123 0.0000 0.0000 31677.4353 -65504.8824 308.4701 -65280.7715 -65294.2721 309.8478 -46.0603 -23.1150 460734.5782 -96.9820 -95.9651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 778000 WRITING COORDINATES TO DCD FILE AT STEP 778000 WRITING COORDINATES TO RESTART FILE AT STEP 778000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 778000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 778050 160.325 126.305 -35.7385 126.305 -315.406 266.189 -35.7385 266.189 -165.637 GPRESSURE: 778050 101.235 123.49 -102.856 144.584 -198.119 221.895 -96.6046 310.156 -149.883 PRESSAVG: 778050 40.6406 147.361 -125.252 147.361 -105.557 6.05172 -125.252 6.05172 -89.7388 GPRESSAVG: 778050 46.7566 151.821 -131.683 146.563 -115.94 7.34925 -133.796 10.526 -91.1123 ENERGY: 778050 2889.4063 12228.8108 6555.3492 256.2789 -120783.5064 1381.4543 0.0000 0.0000 31833.2608 -65638.9461 309.9875 -65419.3021 -65415.9464 309.1541 -106.9060 -82.2557 459451.8293 -51.5519 -53.4318 PRESSURE: 778100 -196.884 55.8627 -36.8132 55.8627 52.6341 22.1278 -36.8132 22.1278 -372.979 GPRESSURE: 778100 -218.316 11.0657 -8.57528 24.9517 18.8087 -71.2688 -115.386 21.6117 -300.701 PRESSAVG: 778100 -151.274 57.3976 90.0588 57.3976 128.607 -38.0904 90.0588 -38.0904 10.3198 GPRESSAVG: 778100 -151.667 48.2583 100.62 54.383 126.11 -27.339 78.2947 -44.6307 16.6864 ENERGY: 778100 2895.2425 12378.7476 6583.0021 249.2783 -120683.9452 1391.5849 0.0000 0.0000 31689.3290 -65496.7608 308.5859 -65275.8477 -65280.9645 309.5742 -172.4095 -166.7361 459555.6297 -4.1157 -2.9566 PRESSURE: 778150 -67.2674 315.855 -125.751 315.855 180.93 -75.8927 -125.751 -75.8927 -14.9758 GPRESSURE: 778150 -5.80808 241.326 -138.3 383.083 183.789 -63.2416 36.4756 -148.099 -25.2782 PRESSAVG: 778150 -47.4209 125.888 -34.5175 125.888 -17.6758 -67.0943 -34.5175 -67.0943 -12.6849 GPRESSAVG: 778150 -40.149 121.612 -40.1394 126.629 -29.6085 -65.6443 -24.5419 -65.2287 -16.5063 ENERGY: 778150 2893.1122 12438.6363 6498.8312 256.4825 -120980.9315 1467.7286 0.0000 0.0000 31951.5812 -65474.5596 311.1397 -65255.9795 -65248.4099 310.3667 32.8955 50.9008 460545.4164 -25.9272 -28.7546 PRESSURE: 778200 77.3763 -42.979 73.3222 -42.979 -459.078 120.247 73.3222 120.247 -90.9887 GPRESSURE: 778200 53.5321 80.1186 61.9158 -59.9203 -314.066 23.9093 -61.1808 41.2067 -130.052 PRESSAVG: 778200 38.9901 37.2015 -81.5723 37.2015 -36.3835 -122.32 -81.5723 -122.32 33.4944 GPRESSAVG: 778200 42.731 45.0879 -76.3315 38.5795 -31.2158 -131.788 -96.8948 -115.879 32.0309 ENERGY: 778200 2903.2591 12385.2022 6577.2399 253.5182 -120634.1619 1372.7768 0.0000 0.0000 31609.1553 -65533.0105 307.8052 -65313.5988 -65308.5042 309.6334 -157.5634 -130.1955 459986.2234 12.0336 14.5154 PRESSURE: 778250 27.4583 100.894 -294.917 100.894 92.3847 95.6056 -294.917 95.6056 219.616 GPRESSURE: 778250 15.4678 81.0657 -203.193 -37.5325 131.051 91.8346 -153.621 -61.8372 286.343 PRESSAVG: 778250 -118.42 122.921 -52.7817 122.921 -134.661 12.2487 -52.7817 12.2487 5.02702 GPRESSAVG: 778250 -123.425 125.347 -59.4263 112.122 -135.092 8.92703 -33.5812 15.32 15.0702 ENERGY: 778250 2900.1520 12445.0209 6528.1124 262.0941 -120888.7573 1327.6143 0.0000 0.0000 31869.6551 -65556.1085 310.3419 -65336.1056 -65337.7990 309.4127 113.1529 144.2871 459916.1215 -82.6848 -81.1491 PRESSURE: 778300 -166.283 180.288 -182.964 180.288 -258.582 49.3627 -182.964 49.3627 -480.069 GPRESSURE: 778300 11.6018 264.105 -131.898 212.792 -227.049 108.55 -100.354 242.618 -553.664 PRESSAVG: 778300 -15.669 75.3316 -94.5439 75.3316 -59.4762 22.8086 -94.5439 22.8086 87.8219 GPRESSAVG: 778300 0.222374 64.5344 -77.486 86.0932 -69.2197 24.1933 -102.237 19.3303 86.8367 ENERGY: 778300 2846.3351 12303.2582 6473.5862 267.6251 -121010.4744 1447.6171 0.0000 0.0000 32000.0803 -65671.9725 311.6120 -65453.1007 -65447.6414 310.1633 -301.6446 -256.3705 460053.7638 4.2255 5.9464 PRESSURE: 778350 -190.351 175.732 136.33 175.732 -353.621 156.696 136.33 156.696 -283.918 GPRESSURE: 778350 -52.3162 -37.9381 74.3231 208.723 -274.682 120.635 29.1976 29.3987 -363.434 PRESSAVG: 778350 37.0989 35.0951 32.0667 35.0951 18.9047 -53.2855 32.0667 -53.2855 39.42 GPRESSAVG: 778350 35.9124 39.932 37.2636 28.7584 25.0476 -48.2045 21.3515 -55.3114 35.786 ENERGY: 778350 2869.1090 12258.2435 6540.9830 267.7271 -120840.8121 1379.2839 0.0000 0.0000 31840.9832 -65684.4825 310.0627 -65466.9066 -65458.4248 310.0523 -275.9635 -230.1440 459740.9459 31.8079 32.2487 PRESSURE: 778400 -88.6125 194.911 268.761 194.911 463.31 194.679 268.761 194.679 -208.383 GPRESSURE: 778400 -106.271 216.004 172.088 210.707 490.011 254.81 217.326 75.8711 -171.518 PRESSAVG: 778400 5.72022 -29.5552 -29.1303 -29.5552 38.3597 1.08967 -29.1303 1.08967 16.2974 GPRESSAVG: 778400 -0.443006 -37.0973 -44.6055 -37.9915 47.2247 5.48228 -20.1966 -6.7305 13.1609 ENERGY: 778400 2905.1067 12430.2777 6519.6555 254.0131 -121001.9597 1357.2100 0.0000 0.0000 31817.7488 -65717.9478 309.8365 -65501.5025 -65485.5234 309.5779 55.4382 70.7405 459832.6038 20.1258 19.9809 PRESSURE: 778450 -354.716 77.5816 -399.56 77.5816 -280.474 152.649 -399.56 152.649 9.15454 GPRESSURE: 778450 -379.899 209.043 -393.282 209.925 -131.49 123.476 -445.031 144.72 -33.5199 PRESSAVG: 778450 16.09 88.9618 -49.3611 88.9618 -36.6682 38.397 -49.3611 38.397 -7.8788 GPRESSAVG: 778450 18.2088 104.263 -38.1706 87.445 -41.9157 38.5279 -50.2945 46.41 -5.86873 ENERGY: 778450 2874.4742 12355.8215 6497.0579 266.0042 -120863.1842 1233.3337 0.0000 0.0000 31796.8528 -65839.6399 309.6330 -65622.3720 -65609.8880 308.7338 -208.6784 -181.6363 459803.7724 -9.4856 -9.8585 PRESSURE: 778500 -261.291 45.0088 -226.846 45.0088 -428.776 -343.914 -226.846 -343.914 -580.503 GPRESSURE: 778500 -289.725 97.8455 -189.493 3.13373 -397.166 -352.38 -257.445 -235.372 -475.787 PRESSAVG: 778500 -233.077 -58.0512 55.8815 -58.0512 -64.0982 -84.624 55.8815 -84.624 -52.9927 GPRESSAVG: 778500 -228.444 -72.27 46.7105 -58.8929 -65.6577 -94.5873 59.0958 -81.4672 -51.0147 TIMING: 778500 CPU: 764.572, 0.0285746/step Wall: 764.572, 0.0285746/step, 1.77401 hours remaining, 81376 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 778500 2892.3246 12450.9978 6459.4856 268.7352 -120788.7695 1178.2551 0.0000 0.0000 31857.8207 -65681.1505 310.2267 -65461.0991 -65462.8054 308.8627 -423.5232 -387.5595 459455.2933 -116.7226 -115.0389 PRESSURE: 778550 224.363 -89.0676 187.537 -89.0676 90.1983 170.748 187.537 170.748 84.1435 GPRESSURE: 778550 175.361 -66.7322 133.836 -103.341 97.8401 156.421 254.358 315.381 216.044 PRESSAVG: 778550 82.3622 60.8425 -65.3635 60.8425 11.2677 -151.149 -65.3635 -151.149 74.7341 GPRESSAVG: 778550 87.2518 58.5267 -53.7506 64.7429 6.17689 -147.208 -69.1674 -152.896 80.9177 ENERGY: 778550 2859.6618 12415.5196 6492.7051 260.3302 -121024.1906 1624.5494 0.0000 0.0000 31767.1612 -65604.2635 309.3439 -65384.1281 -65383.9496 309.3058 132.9016 163.0816 459093.8374 56.1213 58.1155 PRESSURE: 778600 -555.357 11.8612 76.6337 11.8612 -197.258 3.30796 76.6337 3.30796 160.003 GPRESSURE: 778600 -624.498 49.1798 -44.8733 88.6985 -152.958 -55.5655 -44.3567 51.1593 248.984 PRESSAVG: 778600 -179.036 0.895241 -167.913 0.895241 -26.2395 -122.987 -167.913 -122.987 -44.7842 GPRESSAVG: 778600 -172.46 7.19828 -177.026 -8.33348 -26.2553 -132.656 -161.019 -123.516 -55.1389 ENERGY: 778600 2855.1029 12599.5268 6483.4914 268.9689 -120553.8482 990.3198 0.0000 0.0000 31775.9541 -65580.4843 309.4295 -65357.7429 -65362.5013 309.1935 -197.5371 -176.1570 459236.0918 -83.3534 -84.6182 PRESSURE: 778650 155.245 -9.99437 254.304 -9.99437 -101.952 -101.294 254.304 -101.294 134.725 GPRESSURE: 778650 75.7698 -36.0777 205.201 -69.6152 -51.7657 43.2524 327.352 -147.969 265.784 PRESSAVG: 778650 67.0063 -89.59 -40.7122 -89.59 -208.579 -56.2245 -40.7122 -56.2245 -35.3792 GPRESSAVG: 778650 55.9548 -89.2055 -50.7983 -95.4993 -205.647 -48.7738 -44.0267 -63.0785 -19.2656 ENERGY: 778650 2838.3165 12359.4092 6550.1474 271.8817 -120945.9185 1409.4915 0.0000 0.0000 31690.8286 -65825.8436 308.6005 -65605.3741 -65599.3497 309.6910 62.6727 96.5961 459005.1080 -58.9840 -56.3194 PRESSURE: 778700 68.0325 -131.09 71.3541 -131.09 -116.615 210.109 71.3541 210.109 -113.825 GPRESSURE: 778700 218.327 -122.18 141.409 -197.976 -179.065 37.1923 8.38899 185.72 -156.323 PRESSAVG: 778700 -22.6717 -46.4723 32.0008 -46.4723 -276.241 -29.0432 32.0008 -29.0432 -28.6371 GPRESSAVG: 778700 -13.1096 -52.7489 23.6394 -33.7097 -278.097 -34.6552 36.1382 -29.6667 -35.6132 ENERGY: 778700 2864.9855 12510.1670 6513.1590 268.4400 -121028.5144 1328.7344 0.0000 0.0000 31929.1534 -65613.8752 310.9213 -65392.9006 -65393.3271 309.7124 -54.1360 -39.0203 459202.3751 -109.1834 -108.9400 PRESSURE: 778750 -144.552 76.795 116.63 76.795 -349.397 -232.461 116.63 -232.461 -324.968 GPRESSURE: 778750 -106.251 189.584 121.109 13.3257 -309.306 -275.706 2.8846 -133.92 -322.583 PRESSAVG: 778750 1.41654 -113.951 23.6243 -113.951 -96.8511 59.5358 23.6243 59.5358 17.2111 GPRESSAVG: 778750 -3.04228 -109.074 35.6314 -117.857 -98.8787 60.1053 25.5848 64.7168 21.9925 ENERGY: 778750 2920.2380 12529.7500 6520.5541 280.0610 -120978.1121 1345.8157 0.0000 0.0000 31653.6000 -65728.0934 308.2380 -65505.1843 -65507.2823 309.6292 -272.9726 -246.0465 459638.5499 -26.0745 -26.6428 PRESSURE: 778800 -25.4452 -143.054 -13.9223 -143.054 -204.954 -191.668 -13.9223 -191.668 36.1941 GPRESSURE: 778800 -33.3552 -225.764 -170.62 -108.137 -130.133 -69.2946 -39.6246 -75.6628 46.2083 PRESSAVG: 778800 -136.414 80.2568 -3.97783 80.2568 134.38 -40.9643 -3.97783 -40.9643 -10.6376 GPRESSAVG: 778800 -135.381 77.6598 -1.03579 83.4235 138.355 -33.7416 -22.1677 -42.5901 -10.9348 ENERGY: 778800 2958.1773 12472.2220 6496.1799 246.5699 -121185.0825 1521.1722 0.0000 0.0000 31895.6542 -65595.1070 310.5951 -65372.6620 -65377.6429 309.4335 -64.7350 -39.0932 459637.7778 -4.2240 -2.6538 PRESSURE: 778850 -5.38379 -24.3029 123.028 -24.3029 117.537 133.219 123.028 133.219 14.6377 GPRESSURE: 778850 -7.08647 67.4439 125.798 -2.5024 182.756 152.983 157.572 86.4654 9.22253 PRESSAVG: 778850 232.08 41.9396 -60.5084 41.9396 16.0687 -90.6893 -60.5084 -90.6893 43.3285 GPRESSAVG: 778850 227.055 44.6753 -66.982 45.6087 20.8887 -89.102 -51.8866 -95.3763 42.7057 ENERGY: 778850 2945.1126 12460.1460 6508.3362 255.6502 -121439.0691 1659.8277 0.0000 0.0000 31897.2891 -65712.7074 310.6110 -65488.4357 -65495.6708 310.7089 42.2637 61.6307 459189.5364 97.1591 96.8831 PRESSURE: 778900 36.2859 -488.005 115.628 -488.005 7.69335 -204.884 115.628 -204.884 154.433 GPRESSURE: 778900 158.048 -584.828 191.58 -421.429 -15.3025 -134.863 77.8791 -148.57 136.478 PRESSAVG: 778900 -20.3946 -35.3089 -88.2762 -35.3089 -160.517 40.7183 -88.2762 40.7183 -35.0384 GPRESSAVG: 778900 -15.5875 -37.4079 -91.7985 -44.1749 -170.222 37.2777 -82.9444 40.0881 -35.3808 ENERGY: 778900 2907.2618 12458.3340 6549.0488 262.0280 -121149.2464 1409.7515 0.0000 0.0000 31907.4396 -65655.3827 310.7099 -65436.5971 -65422.5163 310.9124 66.1375 93.0744 459835.5444 -71.9832 -73.7301 PRESSURE: 778950 110.378 197.872 260.541 197.872 52.2736 6.43368 260.541 6.43368 -405.361 GPRESSURE: 778950 12.0222 259.88 161.157 169.271 117.773 -20.4824 238.244 19.6879 -282.894 PRESSAVG: 778950 181.763 -57.5802 57.4175 -57.5802 100.148 1.03863 57.4175 1.03863 -39.3658 GPRESSAVG: 778950 182.68 -65.9446 64.5033 -52.7594 93.222 1.79289 40.7119 4.0591 -34.1151 ENERGY: 778950 2878.7189 12487.9838 6594.1328 252.0072 -121159.7628 1411.3396 0.0000 0.0000 31961.6685 -65573.9120 311.2379 -65352.8093 -65349.1701 310.5541 -80.9031 -51.0331 460101.4767 80.8482 80.5957 PRESSURE: 779000 -86.0364 -431.556 -184.581 -431.556 -415.183 -45.0218 -184.581 -45.0218 -105.828 GPRESSURE: 779000 -19.5342 -439.191 -104.155 -192.405 -342.675 103.02 -101.345 -100.413 -148.925 PRESSAVG: 779000 29.785 -40.9307 -3.95459 -40.9307 -199.622 61.5538 -3.95459 61.5538 -52.5618 GPRESSAVG: 779000 21.2938 -32.9555 -0.715923 -34.1418 -195.204 64.2491 5.95467 66.3111 -56.4211 TIMING: 779000 CPU: 779.201, 0.0292579/step Wall: 779.201, 0.0292579/step, 1.81236 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: 779000 2943.4642 12499.7118 6566.5523 251.3088 -121103.9124 1462.7597 0.0000 0.0000 31779.1825 -65600.9331 309.4609 -65378.3427 -65380.3017 309.6040 -202.3492 -170.3778 459307.2095 -74.1329 -76.7770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 779000 WRITING COORDINATES TO DCD FILE AT STEP 779000 WRITING COORDINATES TO RESTART FILE AT STEP 779000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 779000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 779050 49.7711 120.513 -106.857 120.513 80.7466 103.896 -106.857 103.896 205.431 GPRESSURE: 779050 208.915 77.503 -3.26324 197.222 51.9345 123.617 -192.006 197.253 178.119 PRESSAVG: 779050 41.8585 17.1407 -65.5484 17.1407 -67.4778 25.9553 -65.5484 25.9553 34.3109 GPRESSAVG: 779050 52.4922 13.1864 -75.3137 12.5079 -65.0939 31.4818 -58.3856 20.2448 28.5646 ENERGY: 779050 2807.8142 12447.6542 6493.4841 267.9617 -120987.2978 1456.3762 0.0000 0.0000 31828.2856 -65685.7219 309.9391 -65463.2848 -65461.6512 310.1588 111.9828 146.3229 458526.4877 2.8972 5.3210 PRESSURE: 779100 220.214 -145.652 300.488 -145.652 -360.193 137.495 300.488 137.495 -376.655 GPRESSURE: 779100 231.227 -252.844 258.446 -10.2722 -351.562 105.888 101.244 162.515 -290.023 PRESSAVG: 779100 136.091 -21.4686 -31.3168 -21.4686 -76.0772 115.151 -31.3168 115.151 25.9266 GPRESSAVG: 779100 129.179 -20.2776 -27.2427 -30.4405 -74.5124 110.876 -31.6882 122.386 28.7176 ENERGY: 779100 2886.8036 12452.8443 6568.2694 254.9259 -121231.0322 1432.1050 0.0000 0.0000 31911.6168 -65724.4671 310.7505 -65501.9232 -65497.2393 310.3640 -172.2114 -136.7859 458434.0709 28.6468 27.7948 PRESSURE: 779150 130.073 -62.5569 -65.2938 -62.5569 -83.9093 42.8084 -65.2938 42.8084 294.163 GPRESSURE: 779150 100.426 -9.25268 66.8393 -46.3583 -39.3613 45.5601 -113.075 59.6619 328.855 PRESSAVG: 779150 90.3136 126.887 -46.0765 126.887 -38.3675 -9.1745 -46.0765 -9.1745 35.6569 GPRESSAVG: 779150 80.3537 128.434 -35.9232 125.06 -31.0782 -6.57942 -44.3099 -13.8532 41.1992 ENERGY: 779150 2908.0561 12408.4210 6581.0778 267.8055 -121244.0629 1541.2370 0.0000 0.0000 31806.6353 -65730.8302 309.7283 -65511.6022 -65498.6864 309.7481 113.4422 129.9731 459354.2269 29.2010 30.1582 PRESSURE: 779200 253.495 -60.5451 -77.8498 -60.5451 144.863 -75.0675 -77.8498 -75.0675 84.3331 GPRESSURE: 779200 260.453 -17.4742 48.0211 -48.4258 119.438 -188.375 -241.511 87.0333 131.306 PRESSAVG: 779200 20.9358 9.02575 -18.557 9.02575 -10.5737 -49.6465 -18.557 -49.6465 -8.02681 GPRESSAVG: 779200 30.7005 17.2309 -20.4032 9.09189 -2.58414 -42.2491 -18.5413 -43.7694 -18.4568 ENERGY: 779200 2825.8924 12331.5239 6542.0004 267.6161 -121020.1325 1451.8568 0.0000 0.0000 31822.3203 -65778.9225 309.8810 -65555.8980 -65559.6704 309.3010 160.8971 170.3990 459649.4358 0.7784 3.2199 PRESSURE: 779250 -176.051 -10.1419 108.248 -10.1419 203.618 -242.167 108.248 -242.167 -243.537 GPRESSURE: 779250 -59.1616 -71.8458 98.2217 -52.4377 105.648 -310.117 27.921 -203.792 -186.698 PRESSAVG: 779250 119.642 13.3976 -35.8389 13.3976 39.7439 48.1211 -35.8389 48.1211 44.0563 GPRESSAVG: 779250 127.363 6.62259 -52.7537 23.4801 31.296 44.6119 -40.7262 50.4532 50.7755 ENERGY: 779250 2839.7795 12443.4373 6507.2295 284.6802 -121128.9999 1680.7832 0.0000 0.0000 31797.5578 -65575.5323 309.6399 -65353.3677 -65357.9943 310.0698 -71.9899 -46.7371 460428.3785 67.8142 69.8114 PRESSURE: 779300 97.0152 10.8261 160.024 10.8261 -199.253 -145.607 160.024 -145.607 -412.095 GPRESSURE: 779300 161.973 -110.422 234.619 27.0998 -195.502 -15.0199 202.172 -187.067 -412.527 PRESSAVG: 779300 50.4843 -53.4373 99.0292 -53.4373 2.1817 -78.2847 99.0292 -78.2847 -105.561 GPRESSAVG: 779300 46.243 -56.3345 104.231 -48.133 4.78953 -63.3604 99.776 -79.7178 -103.668 ENERGY: 779300 2893.1185 12454.5116 6504.8399 255.4215 -121328.6059 1568.8415 0.0000 0.0000 32203.8169 -65448.0561 313.5959 -65228.0122 -65222.1316 310.9599 -171.4442 -148.6850 459856.7704 -17.6317 -17.5450 PRESSURE: 779350 542.551 232.449 356.105 232.449 482.421 103.563 356.105 103.563 281.471 GPRESSURE: 779350 625.654 122.35 248.832 266.869 419.783 54.3274 356.529 -80.7485 299.649 PRESSAVG: 779350 226.232 16.3851 -33.4462 16.3851 240.146 -38.9968 -33.4462 -38.9968 10.4011 GPRESSAVG: 779350 230.936 21.4594 -38.4232 8.7051 235.87 -59.2461 -26.1484 -48.1879 11.5522 ENERGY: 779350 2894.5140 12515.5704 6575.5198 263.1768 -121490.7431 1708.0946 0.0000 0.0000 31991.1362 -65542.7313 311.5249 -65321.2938 -65316.6385 311.0709 435.4807 448.3620 459057.2624 158.9262 159.4527 PRESSURE: 779400 377.236 -127.427 6.40403 -127.427 386.192 319.105 6.40403 319.105 -520.535 GPRESSURE: 779400 403.73 -206.944 -98.51 -82.2652 407.987 313.617 -147.951 328.051 -502.176 PRESSAVG: 779400 181.9 70.2266 117.071 70.2266 195.713 -17.5361 117.071 -17.5361 20.3608 GPRESSAVG: 779400 172.54 57.4132 115.619 76.2504 196.826 -16.3872 117.502 -18.3317 20.6346 ENERGY: 779400 2830.2676 12468.6327 6521.1130 261.2949 -121185.6085 1447.6078 0.0000 0.0000 31960.0179 -65696.6745 311.2219 -65471.1435 -65479.7157 310.4561 80.9644 103.1803 459024.4168 132.6580 130.0003 PRESSURE: 779450 -454.575 10.52 -242.096 10.52 -146.625 -2.74879 -242.096 -2.74879 -247.654 GPRESSURE: 779450 -388.485 -106.514 -73.8148 159.714 -54.7371 67.3363 -232.923 -192.431 -278.971 PRESSAVG: 779450 32.1929 -65.824 -0.2749 -65.824 -21.7666 17.9236 -0.2749 17.9236 43.0274 GPRESSAVG: 779450 38.0203 -62.6427 6.94769 -62.3578 -29.4998 16.8775 -1.97594 30.8669 40.5991 ENERGY: 779450 2929.9560 12519.4036 6539.6595 280.7164 -121095.5700 1364.0894 0.0000 0.0000 31838.2153 -65623.5298 310.0358 -65400.2554 -65402.8528 310.8359 -282.9513 -240.7309 458163.2745 17.8179 16.3732 PRESSURE: 779500 -10.4872 182.66 -59.1807 182.66 -37.45 -80.3392 -59.1807 -80.3392 -153.297 GPRESSURE: 779500 -42.5554 12.3822 -320.612 163.461 35.6797 -140.545 2.804 67.6387 -127.916 PRESSAVG: 779500 105.26 -0.263211 37.911 -0.263211 39.6179 118.766 37.911 118.766 -99.4825 GPRESSAVG: 779500 99.6191 -5.48777 42.814 -8.10742 38.8065 118.841 26.1975 111.599 -92.3066 TIMING: 779500 CPU: 793.648, 0.0288949/step Wall: 793.648, 0.0288949/step, 1.78586 hours remaining, 81393 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 779500 2888.2563 12474.5524 6546.2895 270.3913 -121036.7879 1326.6831 0.0000 0.0000 31910.2059 -65620.4094 310.7368 -65394.8608 -65407.9222 310.4077 -67.0780 -44.9304 458046.0713 15.1319 15.3730 PRESSURE: 779550 560.523 66.8649 178.517 66.8649 -48.0033 -136.999 178.517 -136.999 280.92 GPRESSURE: 779550 537.459 -49.7815 167.571 312.951 87.0795 -53.4989 161.005 11.6323 235.703 PRESSAVG: 779550 198.596 -51.677 -28.385 -51.677 111.547 -5.95993 -28.385 -5.95993 21.5913 GPRESSAVG: 779550 195.724 -49.5932 -44.0757 -55.6434 122.075 -4.11937 -24.2105 6.78361 15.157 ENERGY: 779550 2794.0027 12338.1580 6557.2336 268.2158 -121328.3019 1629.0739 0.0000 0.0000 31947.9546 -65793.6631 311.1044 -65574.1364 -65565.6367 309.8448 264.4802 286.7471 457156.0978 110.5782 110.9853 PRESSURE: 779600 -516.613 4.29464 -342.625 4.29464 2.64183 248.939 -342.625 248.939 -292.665 GPRESSURE: 779600 -377.416 112.178 -233.571 -16.5381 -128.81 17.7462 -139.134 235.153 -201.854 PRESSAVG: 779600 -73.271 -79.9436 -120.76 -79.9436 52.0633 131.967 -120.76 131.967 -7.52808 GPRESSAVG: 779600 -69.5543 -75.8503 -102.783 -67.3869 50.0827 138.367 -127.249 119.124 -1.91243 ENERGY: 779600 2856.1555 12396.1082 6537.7925 286.1293 -120957.6476 1169.9102 0.0000 0.0000 31889.0322 -65822.5197 310.5306 -65603.6104 -65592.4299 310.0285 -268.8788 -236.0267 457741.7976 -9.5786 -7.1280 PRESSURE: 779650 133.988 -196.748 -8.69479 -196.748 239.737 93.1787 -8.69479 93.1787 58.8495 GPRESSURE: 779650 200.049 -278.51 -43.6701 -198.341 235.154 49.2409 -56.0282 50.5515 92.0345 PRESSAVG: 779650 234.42 -6.61612 34.6351 -6.61612 250.153 42.2404 34.6351 42.2404 60.8478 GPRESSAVG: 779650 237.636 -10.0899 27.9453 -23.2706 259.357 34.2027 43.1545 50.0469 49.3049 ENERGY: 779650 2830.7990 12575.7288 6518.6394 261.8644 -121063.9973 1487.2221 0.0000 0.0000 31588.0493 -65801.6942 307.5997 -65580.1384 -65583.0919 309.0913 144.1915 175.7459 458041.1906 181.8072 182.0991 PRESSURE: 779700 505.885 -378.119 215.581 -378.119 308.651 123.27 215.581 123.27 -166.119 GPRESSURE: 779700 465.401 -395.782 279.638 -362.738 350.127 85.459 238.457 223.789 -113.854 PRESSAVG: 779700 91.5474 -94.3618 -31.3868 -94.3618 73.1102 -41.3658 -31.3868 -41.3658 -19.9098 GPRESSAVG: 779700 89.8521 -98.2408 -26.7616 -88.8067 65.9815 -42.7908 -32.7022 -46.6236 -11.5512 ENERGY: 779700 2879.8457 12321.2004 6521.9040 266.7976 -121157.9293 1416.2543 0.0000 0.0000 31961.1836 -65790.7438 311.2332 -65570.0272 -65570.9575 309.7842 216.1389 233.8912 457332.0705 48.2493 48.0941 PRESSURE: 779750 13.6348 -322.104 -90.9825 -322.104 -255.361 162.369 -90.9825 162.369 -138.125 GPRESSURE: 779750 8.71787 -305.497 20.6451 -344.645 -129.759 140.828 -21.9934 22.2328 -134.046 PRESSAVG: 779750 213.487 89.2832 -113.185 89.2832 187.848 39.1578 -113.185 39.1578 43.8036 GPRESSAVG: 779750 214.944 104.902 -115.698 84.9953 189.317 36.5953 -107.187 32.4499 35.2985 ENERGY: 779750 2876.3271 12526.3103 6628.1810 269.6482 -121198.9600 1352.5520 0.0000 0.0000 31843.5011 -65702.4403 310.0872 -65479.1105 -65490.4144 309.7898 -126.6171 -85.0290 457658.0978 148.3795 146.5197 PRESSURE: 779800 -43.7541 4.42365 282.285 4.42365 -282.087 -302.331 282.285 -302.331 -61.0907 GPRESSURE: 779800 -81.2162 -97.9981 215.297 68.2987 -255.655 -254.624 117.265 -308.067 48.6484 PRESSAVG: 779800 51.9477 -35.3402 -60.3807 -35.3402 93.7711 -77.7004 -60.3807 -77.7004 22.0583 GPRESSAVG: 779800 46.1371 -48.7482 -65.9021 -29.7429 87.3432 -66.6865 -62.4419 -71.4448 35.0478 ENERGY: 779800 2896.7280 12497.5489 6589.6712 281.0040 -121290.8437 1361.4938 0.0000 0.0000 31942.2179 -65722.1798 311.0485 -65501.8766 -65495.9616 310.2701 -128.9774 -96.0743 457871.2776 55.9257 56.1760 PRESSURE: 779850 -23.7612 95.8603 286.539 95.8603 785.586 101.123 286.539 101.123 760.675 GPRESSURE: 779850 48.9646 0.71036 158.916 248.586 821.362 -12.7696 287.026 -82.8877 741.493 PRESSAVG: 779850 174.557 -126.256 31.7419 -126.256 313.186 -89.8525 31.7419 -89.8525 42.6604 GPRESSAVG: 779850 175.026 -122.622 25.7513 -127.465 315.994 -110.05 30.9579 -77.502 44.4153 ENERGY: 779850 2864.5878 12614.8956 6581.9225 249.8290 -121407.7175 1534.3613 0.0000 0.0000 31901.6879 -65660.4334 310.6539 -65437.0382 -65441.4094 309.9838 507.4999 537.2733 456833.6105 176.8011 178.4787 PRESSURE: 779900 333.572 -61.6221 -226.858 -61.6221 -97.6192 -42.0123 -226.858 -42.0123 -631.198 GPRESSURE: 779900 293.464 -132.25 -181.896 4.96967 -16.1704 -228.414 -305.015 -20.8716 -583.781 PRESSAVG: 779900 -76.4151 -14.3008 -88.5278 -14.3008 228.223 -41.3001 -88.5278 -41.3001 40.3904 GPRESSAVG: 779900 -76.4287 -15.3366 -75.8067 -11.4717 232.021 -33.505 -85.4277 -53.5407 37.7918 ENERGY: 779900 2945.2543 12589.0824 6522.1961 277.6344 -121185.0553 1373.5992 0.0000 0.0000 31938.3000 -65538.9890 311.0104 -65316.6747 -65315.5198 311.1520 -131.7484 -102.1624 457391.1364 64.0660 64.4614 PRESSURE: 779950 211.724 44.7572 96.6464 44.7572 -108.011 49.4744 96.6464 49.4744 -24.5099 GPRESSURE: 779950 196.702 -36.5176 -44.2434 -70.7409 -135.085 -42.1192 105.961 81.358 85.5517 PRESSAVG: 779950 245.86 25.6471 -181.048 25.6471 -57.2196 36.4573 -181.048 36.4573 -27.9051 GPRESSAVG: 779950 240.908 30.4464 -185.03 19.7607 -57.5945 46.6442 -193.446 25.7899 -24.7768 ENERGY: 779950 2864.0434 12455.8745 6537.3656 256.8922 -121111.1371 1416.8102 0.0000 0.0000 31998.0994 -65582.0517 311.5927 -65357.8025 -65358.5697 311.3029 26.4012 49.0564 456961.3895 53.5783 52.8456 PRESSURE: 780000 -120.803 230.047 86.586 230.047 626.817 -34.5277 86.586 -34.5277 404.58 GPRESSURE: 780000 -28.5377 194.439 281.982 240.25 572.447 -48.1125 158.852 -85.4413 390.756 PRESSAVG: 780000 -5.08157 32.4516 -77.6674 32.4516 182.496 -122.884 -77.6674 -122.884 7.70559 GPRESSAVG: 780000 0.557675 19.4938 -89.2134 34.0058 171.821 -134.305 -65.8346 -115.244 7.98063 TIMING: 780000 CPU: 808.019, 0.0287415/step Wall: 808.019, 0.0287415/step, 1.77239 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: 780000 2866.6677 12545.6494 6526.8238 272.0984 -120928.6540 1341.7146 0.0000 0.0000 31776.3083 -65599.3918 309.4329 -65376.6429 -65376.0610 310.3982 303.5311 311.5551 457761.3885 61.7068 60.1198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 780000 WRITING COORDINATES TO DCD FILE AT STEP 780000 WRITING COORDINATES TO RESTART FILE AT STEP 780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 780050 37.4246 -174.406 -139.231 -174.406 -511.042 -364.801 -139.231 -364.801 -462.698 GPRESSURE: 780050 -10.5578 -30.3676 -206.566 -165.241 -382.751 -361.814 -70.9412 -290.951 -466.25 PRESSAVG: 780050 41.8732 -35.2725 -94.6895 -35.2725 155.579 -123.045 -94.6895 -123.045 -89.6818 GPRESSAVG: 780050 38.3792 -25.9499 -89.6417 -33.2986 164.552 -117.221 -100.267 -120.843 -94.5373 ENERGY: 780050 2950.6863 12484.2504 6491.9994 257.8231 -120985.8558 1357.3631 0.0000 0.0000 31766.1961 -65677.5373 309.3345 -65458.5800 -65445.0612 309.8712 -312.1050 -286.5196 458899.4812 35.9235 36.1313 PRESSURE: 780100 -60.3067 -110.098 103.586 -110.098 237.53 25.4351 103.586 25.4351 37.76 GPRESSURE: 780100 123.843 -146.566 18.7298 -158.96 145.614 -88.6933 -62.739 -9.87356 25.084 PRESSAVG: 780100 107.464 12.4441 -66.8521 12.4441 110.855 -79.3334 -66.8521 -79.3334 -5.25805 GPRESSAVG: 780100 102.837 14.0865 -68.1336 6.72358 107.406 -77.919 -64.5298 -80.9512 0.633169 ENERGY: 780100 2846.5009 12518.0220 6498.2029 266.4415 -120834.7354 1272.0612 0.0000 0.0000 31828.7541 -65604.7529 309.9436 -65384.2514 -65381.0174 308.9875 71.6611 98.1802 458704.4217 71.0204 70.2917 PRESSURE: 780150 97.3482 24.15 -113.245 24.15 75.97 -346.491 -113.245 -346.491 -357.662 GPRESSURE: 780150 11.9658 181.742 -123.536 -53.2054 205.889 -337.387 -171.115 -272.908 -356.218 PRESSAVG: 780150 -92.6826 -6.60012 -16.1197 -6.60012 -36.3739 -56.1305 -16.1197 -56.1305 50.9758 GPRESSAVG: 780150 -80.4134 -10.3101 -18.6137 -5.45947 -42.5195 -51.1405 -11.7398 -55.1775 54.5048 ENERGY: 780150 2874.5436 12500.7693 6459.6301 260.6883 -121055.7276 1504.2160 0.0000 0.0000 31835.5261 -65620.3543 310.0096 -65398.1547 -65397.8517 310.0978 -61.4478 -46.1209 458486.0140 -26.0269 -22.8094 PRESSURE: 780200 -93.7178 -50.4753 -88.1061 -50.4753 75.9123 175.508 -88.1061 175.508 -336.842 GPRESSURE: 780200 6.17884 -178.793 -52.6766 -215.742 33.0884 65.6996 -120.204 76.1485 -312.518 PRESSAVG: 780200 84.3228 89.8986 -37.7784 89.8986 105.901 -33.0821 -37.7784 -33.0821 -47.1063 GPRESSAVG: 780200 73.7427 89.5957 -37.3939 84.7388 111.738 -28.5634 -41.1562 -39.1539 -44.4714 ENERGY: 780200 2905.6002 12554.6026 6492.0935 259.8433 -120959.7599 1329.3083 0.0000 0.0000 31784.0894 -65634.2227 309.5087 -65409.2849 -65417.0133 309.9488 -118.2159 -91.0837 457921.0743 47.7059 47.0030 PRESSURE: 780250 64.4508 -96.2514 68.0425 -96.2514 200.446 -245.703 68.0425 -245.703 -57.4415 GPRESSURE: 780250 96.029 -90.8814 132.273 -72.4753 222.902 -302.612 79.5699 -208.505 -38.7318 PRESSAVG: 780250 -22.0494 -65.9413 -78.8729 -65.9413 1.34006 -36.0086 -78.8729 -36.0086 20.2876 GPRESSAVG: 780250 -7.8592 -65.4066 -69.5315 -57.9723 -8.43889 -34.4061 -75.3139 -32.6433 16.3082 ENERGY: 780250 2822.4181 12452.6708 6490.2467 253.9430 -120872.6940 1211.0672 0.0000 0.0000 32020.9411 -65621.4072 311.8151 -65397.9459 -65401.8745 309.9947 69.1517 93.3998 457787.3061 -0.1406 0.0034 PRESSURE: 780300 133.188 40.4148 50.9257 40.4148 148.539 187.369 50.9257 187.369 562.2 GPRESSURE: 780300 91.8231 143.873 56.6899 167.465 201.536 280.49 -74.2332 78.3963 609.128 PRESSAVG: 780300 99.4411 14.8453 -100.486 14.8453 59.7259 -47.7439 -100.486 -47.7439 97.3173 GPRESSAVG: 780300 90.2984 22.4558 -114.811 9.70864 71.4345 -47.4135 -98.8302 -48.2802 92.6105 ENERGY: 780300 2870.2867 12636.1259 6530.5486 273.1485 -121364.2147 1621.0133 0.0000 0.0000 31726.1238 -65706.9680 308.9442 -65482.6501 -65488.2707 310.1576 281.3089 300.8289 457693.4345 85.4948 84.7811 PRESSURE: 780350 -287.515 -237.233 4.17124 -237.233 -237.943 -233.457 4.17124 -233.457 63.1769 GPRESSURE: 780350 -153.676 -209.082 -20.8082 -10.2349 -246.941 -277.34 -1.07432 -131.041 39.9218 PRESSAVG: 780350 212.777 16.6424 20.1824 16.6424 -83.4498 19.9568 20.1824 19.9568 2.94897 GPRESSAVG: 780350 213.389 25.2882 23.1438 13.6394 -88.6749 12.3439 27.3188 25.9737 9.59847 ENERGY: 780350 2849.9743 12530.0855 6482.9206 269.5290 -121087.9163 1257.9538 0.0000 0.0000 31959.9130 -65737.5400 311.2208 -65517.1454 -65513.1856 309.6525 -154.0936 -120.2319 457532.2188 44.0920 44.7708 LDB: TIME 826.376 LOAD: AVG 2.65148 MAX 2.78268 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.802276 LDB: TIME 826.378 LOAD: AVG 2.65148 MAX 2.70443 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.802276 PRESSURE: 780400 186.077 394.01 -200.019 394.01 2.90642 56.0957 -200.019 56.0957 -435.837 GPRESSURE: 780400 191.901 384.836 -185.047 338.268 72.9242 153.542 -123.731 -9.76806 -392.814 PRESSAVG: 780400 -12.004 -74.0385 -60.4936 -74.0385 -58.2315 57.9806 -60.4936 57.9806 11.3655 GPRESSAVG: 780400 -3.53083 -86.2654 -48.2317 -66.9366 -56.6705 68.4716 -66.5207 61.9393 1.59164 ENERGY: 780400 2846.5586 12452.6500 6535.5555 263.1641 -121024.4356 1221.2978 0.0000 0.0000 31982.8216 -65722.3879 311.4439 -65503.6014 -65490.7003 309.8757 -82.2845 -42.6629 458241.1881 -19.6233 -19.5366 PRESSURE: 780450 472.96 -152.816 -183.474 -152.816 -410.743 571.677 -183.474 571.677 -369.879 GPRESSURE: 780450 279.995 -186.763 -162.49 -159.832 -201.311 471.85 -235.739 628.19 -321.363 PRESSAVG: 780450 152.86 26.5268 -64.5923 26.5268 -49.0695 31.2735 -64.5923 31.2735 29.2132 GPRESSAVG: 780450 145.049 33.47 -80.7542 27.5105 -49.3346 25.1955 -54.9492 14.6757 36.4248 ENERGY: 780450 2964.7789 12516.1051 6476.5574 262.8605 -121249.8056 1577.4829 0.0000 0.0000 31713.8795 -65738.1413 308.8250 -65514.1311 -65519.5709 309.8826 -102.5539 -80.8929 458008.4507 44.3344 44.0464 PRESSURE: 780500 191.301 -17.0371 -286.668 -17.0371 234.167 -209.014 -286.668 -209.014 493.558 GPRESSURE: 780500 274.96 -64.5556 -252.338 -151.131 240.891 -28.1305 -188.821 -180.031 439.488 PRESSAVG: 780500 195.747 -3.30456 -62.4933 -3.30456 126.434 -82.7901 -62.4933 -82.7901 15.002 GPRESSAVG: 780500 191.067 2.47615 -57.9631 -14.1184 129.87 -80.3611 -67.3361 -62.6973 12.3038 TIMING: 780500 CPU: 822.572, 0.0291057/step Wall: 822.572, 0.0291057/step, 1.79081 hours remaining, 81349 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780500 2864.7527 12624.8630 6448.9657 259.4163 -121358.2918 1512.4963 0.0000 0.0000 31870.8337 -65776.9640 310.3534 -65552.8232 -65558.6533 310.1074 306.3421 318.4465 457924.5094 112.3946 111.0803 PRESSURE: 780550 -149.892 -163.536 34.0685 -163.536 -392.132 342.772 34.0685 342.772 -178.368 GPRESSURE: 780550 -164.821 -197.7 65.0191 -266.408 -347.741 503.372 89.8327 170.256 -124.723 PRESSAVG: 780550 5.31299 1.78846 -9.78866 1.78846 -133.497 -33.2573 -9.78866 -33.2573 -42.6945 GPRESSAVG: 780550 9.06423 -1.55623 -4.709 -2.00811 -136.16 -41.4903 -0.932079 -39.9375 -43.8722 ENERGY: 780550 2922.1321 12530.3796 6480.3146 245.1402 -121104.4658 1399.7885 0.0000 0.0000 31781.8968 -65744.8139 309.4874 -65526.2707 -65513.6070 309.7514 -240.1307 -212.4284 458486.3611 -56.9594 -56.9895 PRESSURE: 780600 -237.768 -222.965 -111.232 -222.965 -351.406 114.216 -111.232 114.216 -136.043 GPRESSURE: 780600 -180.623 -123.696 -160.913 -262.21 -300.158 159.499 -215.989 140.327 -162.392 PRESSAVG: 780600 215.607 -40.2218 -32.5428 -40.2218 55.8459 80.1044 -32.5428 80.1044 83.0044 GPRESSAVG: 780600 218.248 -45.3377 -41.7037 -34.4896 52.149 84.9886 -30.3535 82.7033 81.8502 ENERGY: 780600 2899.3831 12525.7261 6544.4035 258.4211 -121014.4722 1342.2497 0.0000 0.0000 31707.9837 -65736.3051 308.7676 -65513.0869 -65515.9050 308.8674 -241.7389 -214.3912 457881.4443 118.1523 117.4158 PRESSURE: 780650 -400.515 201.85 -4.03577 201.85 633.897 -74.6073 -4.03577 -74.6073 237.87 GPRESSURE: 780650 -268.543 248.389 19.7678 135.171 556.8 5.03242 60.5693 -63.4741 205.05 PRESSAVG: 780650 131.694 43.0661 46.36 43.0661 117.662 -15.8585 46.36 -15.8585 49.1261 GPRESSAVG: 780650 127.711 44.2848 56.2295 34.9647 117.086 -15.8581 41.3683 -20.5485 47.1575 ENERGY: 780650 2867.4040 12498.8172 6500.1632 275.7087 -121072.7324 1284.7724 0.0000 0.0000 31899.8514 -65746.0155 310.6360 -65522.4896 -65527.4049 309.5152 157.0841 164.4357 457054.4752 99.4938 97.3183 PRESSURE: 780700 -53.0757 -156.712 47.4411 -156.712 424.536 -183.219 47.4411 -183.219 -217.879 GPRESSURE: 780700 -0.555637 -97.8404 70.5733 -5.43214 506.948 -355.849 -109 -245.248 -259.684 PRESSAVG: 780700 65.3553 45.2729 -82.2382 45.2729 1.12582 -43.3922 -82.2382 -43.3922 -26.222 GPRESSAVG: 780700 71.4113 47.2689 -86.3584 55.3953 9.40202 -52.5095 -73.9116 -43.5936 -28.6556 ENERGY: 780700 2859.3632 12500.9550 6540.9880 259.1261 -121151.1378 1315.1586 0.0000 0.0000 32039.7702 -65635.7766 311.9985 -65415.7513 -65412.6578 310.5629 51.1940 82.2362 457584.0818 13.4197 17.3859 PRESSURE: 780750 -85.9148 -215.41 132.741 -215.41 43.7181 186.776 132.741 186.776 55.0649 GPRESSURE: 780750 -114.73 -279.613 131.524 -350.79 84.3613 20.4476 10.4287 261.085 154.093 PRESSAVG: 780750 -50.1853 -10.7952 -77.9863 -10.7952 205.001 -6.59849 -77.9863 -6.59849 -42.5069 GPRESSAVG: 780750 -48.4185 -9.29209 -69.7081 -2.94713 196.856 -2.00566 -84.3873 -7.06888 -34.3657 ENERGY: 780750 2902.6684 12422.2680 6555.1601 267.3688 -120856.0644 1379.0513 0.0000 0.0000 31783.4685 -65546.0792 309.5027 -65322.9553 -65328.4379 309.5537 4.2894 41.2415 457570.3923 37.4363 38.0240 PRESSURE: 780800 26.2756 147.312 -232.942 147.312 -98.7159 55.1926 -232.942 55.1926 167.068 GPRESSURE: 780800 -18.607 162.105 -180.014 120.104 -147.262 25.6425 -179.132 -56.528 287.676 PRESSAVG: 780800 20.2791 -51.4127 -116.923 -51.4127 54.7898 32.3871 -116.923 32.3871 -60.902 GPRESSAVG: 780800 34.4843 -56.0633 -122.66 -63.2891 53.1265 23.42 -99.0868 35.9033 -68.0848 ENERGY: 780800 2910.6547 12514.2429 6516.2319 266.1938 -120845.7747 1275.5812 0.0000 0.0000 31746.7814 -65616.0888 309.1454 -65397.2031 -65384.7782 309.4525 31.5427 40.6025 457846.8803 4.7223 6.5087 PRESSURE: 780850 33.9261 224.672 -212.597 224.672 -127.494 137.921 -212.597 137.921 -77.6573 GPRESSURE: 780850 35.0109 158.167 -193.041 263.731 -25.5755 131.408 -92.9377 236.89 -76.9551 PRESSAVG: 780850 163.332 100.753 -37.3896 100.753 -32.569 142.596 -37.3896 142.596 -6.1265 GPRESSAVG: 780850 153.806 97.8332 -27.0373 107.885 -33.9769 147.774 -46.905 146.498 -0.515342 ENERGY: 780850 2851.3470 12662.3050 6477.8129 252.3963 -120836.7135 1257.0517 0.0000 0.0000 31656.0372 -65679.7634 308.2618 -65456.7588 -65460.7770 308.8744 -57.0752 -22.5066 458310.4660 41.5456 39.7712 PRESSURE: 780900 -260.618 150.316 239.332 150.316 333.84 231.61 239.332 231.61 54.3076 GPRESSURE: 780900 -180.662 118.688 175.312 227.822 290.207 173.168 179.49 146.589 111.599 PRESSAVG: 780900 -7.4518 11.565 23.342 11.565 -171.491 170.85 23.342 170.85 92.077 GPRESSAVG: 780900 -16.128 10.21 15.117 4.89902 -170.908 155.325 30.9051 175.351 91.0375 ENERGY: 780900 2799.6201 12403.7474 6528.1257 281.0676 -120934.2004 1356.3890 0.0000 0.0000 32007.0723 -65558.1782 311.6801 -65336.1320 -65336.6788 309.4738 42.5097 73.7146 458089.3693 -28.9552 -31.9995 PRESSURE: 780950 -109.847 50.9397 -59.4435 50.9397 -235.44 -17.9621 -59.4435 -17.9621 -119.141 GPRESSURE: 780950 -85.7754 91.4649 7.75306 -4.77248 -269.351 -41.0578 -110.482 25.4221 -13.1348 PRESSAVG: 780950 -25.9412 -24.1299 -85.675 -24.1299 107.286 8.61997 -85.675 8.61997 -66.8062 GPRESSAVG: 780950 -24.128 -14.9476 -73.9972 -21.3125 103.408 14.8432 -99.787 10.5022 -62.9974 ENERGY: 780950 2918.0643 12468.3755 6429.3064 260.5214 -120814.1325 1439.7394 0.0000 0.0000 31895.2648 -65402.8607 310.5913 -65181.4742 -65179.7626 309.9595 -154.8094 -122.7537 457908.8751 4.8460 5.4275 WRITING COORDINATES TO DCD FILE AT STEP 781000 WRITING COORDINATES TO RESTART FILE AT STEP 781000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 781000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 781000 122.841 -100.035 -176.045 -100.035 -290.933 -293.15 -176.045 -293.15 254.949 GPRESSURE: 781000 121.813 -90.6501 -120.078 -73.1928 -237.809 -284.065 -179.419 -252.967 286.781 PRESSAVG: 781000 169.28 -15.3325 -10.5758 -15.3325 -26.4271 -92.9321 -10.5758 -92.9321 12.4402 GPRESSAVG: 781000 175.371 -21.2744 -4.43749 -30.9224 -28.2898 -90.4085 -1.18628 -94.635 16.8662 TIMING: 781000 CPU: 837.017, 0.02889/step Wall: 837.017, 0.02889/step, 1.77352 hours remaining, 81507 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 781000 2916.8120 12478.0786 6547.0761 280.1818 -120704.8162 1314.1736 0.0000 0.0000 31902.0754 -65266.4188 310.6576 -65045.7976 -65041.9301 310.7973 28.9526 56.9283 457448.0718 51.7644 54.6492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 781000 PRESSURE: 781050 173.561 -159.98 253.733 -159.98 -3.69497 132.368 253.733 132.368 315.55 GPRESSURE: 781050 307.233 -145.34 59.7119 -166.345 18.9247 67.2569 214.378 2.63955 285.551 PRESSAVG: 781050 93.2249 -94.038 -15.8445 -94.038 94.0597 -35.7624 -15.8445 -35.7624 -54.2826 GPRESSAVG: 781050 89.3546 -100.822 -33.7877 -83.6801 93.7652 -39.157 -19.4039 -41.4654 -45.9958 ENERGY: 781050 2877.4653 12385.0561 6498.6145 259.4589 -120749.9218 1348.0133 0.0000 0.0000 32080.7056 -65300.6082 312.3971 -65080.4225 -65072.6731 311.3145 161.8051 203.9030 458212.2251 44.3340 45.7080 PRESSURE: 781100 -369.108 -37.2712 -291.051 -37.2712 164.71 -190.395 -291.051 -190.395 16.9264 GPRESSURE: 781100 -211.431 134.716 -142.416 -16.2658 144.025 -174.872 -290.968 -112.371 -5.57118 PRESSAVG: 781100 117.993 -50.283 -80.63 -50.283 145.981 21.7659 -80.63 21.7659 81.3972 GPRESSAVG: 781100 117.298 -35.5988 -68.0871 -41.6014 148.66 23.2287 -69.0657 29.4292 80.7026 ENERGY: 781100 2878.1077 12465.3308 6460.5318 258.7208 -120819.7264 1352.6376 0.0000 0.0000 32059.2649 -65345.1329 312.1883 -65127.6641 -65109.6516 311.3265 -62.4905 -24.3257 458879.2937 115.1237 115.5537 PRESSURE: 781150 12.7585 229.65 216.14 229.65 -73.6547 -360.023 216.14 -360.023 -624.815 GPRESSURE: 781150 -12.2014 158.177 99.1264 81.062 -65.8213 -336.188 117.276 -203.655 -450.389 PRESSAVG: 781150 13.1956 86.1188 37.5601 86.1188 -67.645 25.8022 37.5601 25.8022 -41.4503 GPRESSAVG: 781150 18.8873 80.0756 32.0948 79.4685 -73.4813 34.4607 35.3971 29.3883 -38.4222 ENERGY: 781150 2831.4101 12518.2592 6520.0491 264.9199 -120633.0137 1248.6348 0.0000 0.0000 31939.6455 -65310.0951 311.0235 -65088.2241 -65090.0762 310.3186 -228.5705 -176.1372 458475.2974 -31.9665 -31.0054 PRESSURE: 781200 -69.5308 131.966 -28.4001 131.966 -175.746 75.1668 -28.4001 75.1668 121.541 GPRESSURE: 781200 -37.7534 132.757 -111.302 38.8818 -67.7964 51.6513 -41.8201 189.273 91.4232 PRESSAVG: 781200 77.8023 27.597 -74.4669 27.597 6.19904 -36.5286 -74.4669 -36.5286 -51.4182 GPRESSAVG: 781200 77.5815 24.6342 -71.224 33.6074 20.0232 -49.9224 -78.0345 -41.7377 -56.8341 ENERGY: 781200 2886.7843 12388.2923 6566.5072 264.4977 -120687.8213 1344.0555 0.0000 0.0000 31842.2665 -65395.4178 310.0752 -65174.1161 -65170.8438 310.5430 -41.2452 -4.7089 458637.7155 10.8610 13.5902 PRESSURE: 781250 37.3853 235.008 -82.249 235.008 244.82 208.17 -82.249 208.17 118.416 GPRESSURE: 781250 123.114 187.202 -179.909 165.377 249.276 210.791 70.4983 79.9882 145.377 PRESSAVG: 781250 -79.313 64.1248 -71.5381 64.1248 -96.6042 -4.47621 -71.5381 -4.47621 0.644836 GPRESSAVG: 781250 -74.2974 66.215 -72.6246 59.8961 -96.6772 -4.78945 -75.3495 1.8138 -0.86341 ENERGY: 781250 2923.4789 12464.0437 6466.0132 266.4669 -120703.4443 1372.8421 0.0000 0.0000 31860.3407 -65350.2588 310.2512 -65130.9754 -65125.3109 310.3543 133.5407 172.5891 458078.5885 -58.4241 -57.2794 PRESSURE: 781300 119.723 -257.953 81.7834 -257.953 -219.691 262.21 81.7834 262.21 -85.933 GPRESSURE: 781300 115.967 -262.493 106.895 -109.269 -133.17 293.035 122.166 216.402 -108.69 PRESSAVG: 781300 105.767 -24.629 -120.413 -24.629 39.5335 152.381 -120.413 152.381 53.8838 GPRESSAVG: 781300 111.108 -40.9719 -130.647 -29.146 33.6346 158.555 -112.386 155.11 57.8953 ENERGY: 781300 2882.7554 12402.9764 6501.7274 266.0162 -120752.0893 1354.9496 0.0000 0.0000 31899.0340 -65444.6302 310.6280 -65228.0229 -65210.7663 310.2868 -61.9670 -41.9645 458063.1502 66.3949 67.5461 PRESSURE: 781350 276.389 392.47 149.378 392.47 -157.714 311.893 149.378 311.893 201.317 GPRESSURE: 781350 255.356 403.317 283.088 506.233 -158.711 224.808 101.217 95.6228 218.45 PRESSAVG: 781350 108.538 -24.1917 64.5296 -24.1917 156.854 29.5267 64.5296 29.5267 -31.3803 GPRESSAVG: 781350 102.421 -2.08873 67.275 -25.5634 154.658 21.6482 63.2837 24.1825 -25.5896 ENERGY: 781350 2883.9410 12419.7481 6499.6089 264.4152 -121056.3707 1702.2418 0.0000 0.0000 31927.3110 -65359.1047 310.9034 -65135.7921 -65146.8066 310.7849 106.6637 105.0318 458149.5191 78.0039 77.1632 PRESSURE: 781400 -125.851 -96.937 -90.1942 -96.937 -12.0257 150.076 -90.1942 150.076 -89.0855 GPRESSURE: 781400 -181.202 -182.128 -57.3987 -28.4943 8.77619 32.0831 -70.2401 228.871 -19.6257 PRESSAVG: 781400 63.0006 -26.3469 21.067 -26.3469 42.1658 28.4487 21.067 28.4487 113.105 GPRESSAVG: 781400 57.633 -36.2829 22.659 -24.5939 46.1695 41.5917 25.7838 21.7363 116.145 ENERGY: 781400 2841.6089 12362.7675 6565.7114 278.9351 -120728.3102 1452.3301 0.0000 0.0000 31793.8399 -65433.1172 309.6037 -65210.9348 -65215.9344 310.5122 -75.6539 -64.0172 459010.8858 72.7571 73.3160 PRESSURE: 781450 394.614 10.0263 -36.8641 10.0263 -27.2944 187.312 -36.8641 187.312 118.667 GPRESSURE: 781450 379.903 -20.5653 -66.6839 -65.1364 -15.4749 177.531 -188.552 123.06 192.382 PRESSAVG: 781450 114.844 65.8364 28.0949 65.8364 75.6596 -35.1207 28.0949 -35.1207 8.71163 GPRESSAVG: 781450 117.404 63.7821 20.5165 60.1826 78.0466 -35.7688 30.0225 -23.4201 7.63367 ENERGY: 781450 2873.2692 12342.9201 6466.3262 259.9206 -120856.0106 1524.0846 0.0000 0.0000 31983.8666 -65405.6233 311.4541 -65185.3903 -65181.6848 310.6771 161.9953 185.6034 458766.7915 66.4051 67.6948 PRESSURE: 781500 181.889 -219.938 -9.1673 -219.938 -23.0763 -106.011 -9.1673 -106.011 5.70671 GPRESSURE: 781500 142.853 -126.185 27.8774 -201.1 -25.3029 -59.9983 -214.258 -170.999 105.279 PRESSAVG: 781500 -10.0952 -126.654 39.9688 -126.654 177.436 21.6728 39.9688 21.6728 41.3789 GPRESSAVG: 781500 -4.48049 -121.792 39.2435 -120.865 176.533 22.7587 31.2928 11.9461 36.9038 TIMING: 781500 CPU: 851.416, 0.0287988/step Wall: 851.416, 0.0287989/step, 1.76393 hours remaining, 81338 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 781500 2909.9523 12492.3848 6505.4091 234.5195 -120738.6245 1351.6037 0.0000 0.0000 31918.3611 -65326.3938 310.8162 -65104.7060 -65108.2771 310.8097 54.8397 74.2765 459445.5268 69.5731 69.6519 PRESSURE: 781550 -193.97 -48.7188 -128.367 -48.7188 -344.491 23.1694 -128.367 23.1694 -841.309 GPRESSURE: 781550 -181.296 -187.671 -52.0255 -47.0877 -219.136 -119.242 -173.189 137.165 -897.712 PRESSAVG: 781550 -126.391 -55.8285 -48.1435 -55.8285 -169.202 -75.018 -48.1435 -75.018 -55.0008 GPRESSAVG: 781550 -127.138 -54.1217 -50.9139 -64.1459 -167.091 -79.576 -43.2709 -67.6939 -55.2336 ENERGY: 781550 2866.3437 12539.5854 6487.4276 260.0158 -120736.2595 1316.1139 0.0000 0.0000 31911.1090 -65355.6640 310.7456 -65135.1585 -65132.5586 311.0134 -459.9232 -432.7147 459468.0152 -116.8648 -116.4875 PRESSURE: 781600 -119.876 -26.6719 84.7214 -26.6719 308.082 -320.409 84.7214 -320.409 65.9524 GPRESSURE: 781600 -11.37 -156.549 13.3218 -6.64357 238.274 -287.174 -22.3587 -211.666 91.9933 PRESSAVG: 781600 -90.3914 2.87381 81.8549 2.87381 -11.7516 -41.6573 81.8549 -41.6573 -64.9586 GPRESSAVG: 781600 -91.5532 -0.317565 86.9803 9.88567 -10.8598 -30.2589 83.7166 -49.4997 -62.7737 ENERGY: 781600 2750.7681 12517.1922 6551.4816 273.1127 -120551.3814 1324.1280 0.0000 0.0000 31707.9592 -65426.7395 308.7674 -65203.9092 -65212.3433 310.3772 84.7196 106.2993 460216.9362 -55.7006 -55.0622 PRESSURE: 781650 -84.6941 73.0908 -281.349 73.0908 86.8744 85.5719 -281.349 85.5719 -234.117 GPRESSURE: 781650 -67.21 167.095 -316.157 60.7215 99.1832 116.828 -239.979 202.743 -193.914 PRESSAVG: 781650 -132.886 6.30389 -65.9009 6.30389 -190.579 -51.0608 -65.9009 -51.0608 -56.8265 GPRESSAVG: 781650 -121.208 7.03868 -69.2749 12.2308 -193.414 -51.7097 -69.5731 -41.6769 -61.9068 ENERGY: 781650 2836.5224 12467.4838 6500.0993 265.3546 -120588.4729 1301.0452 0.0000 0.0000 31816.0933 -65401.8744 309.8204 -65180.2031 -65182.5535 310.1440 -77.3122 -53.9802 460203.4742 -126.7637 -125.5098 PRESSURE: 781700 124.336 245.404 12.9135 245.404 27.4635 0.182985 12.9135 0.182985 77.9592 GPRESSURE: 781700 191.417 63.6446 -155.934 232.404 54.6609 155.183 -56.636 47.8313 91.866 PRESSAVG: 781700 -201.815 -0.444337 -37.3021 -0.444337 -202.986 -36.4508 -37.3021 -36.4508 -64.6359 GPRESSAVG: 781700 -207.492 -5.31626 -45.7321 2.49505 -203.06 -28.8973 -38.9263 -44.5108 -54.2804 ENERGY: 781700 2861.2049 12553.0492 6513.3760 257.8630 -121154.5549 1572.0844 0.0000 0.0000 31853.3919 -65543.5856 310.1836 -65320.1325 -65325.5574 310.8029 76.5861 112.6479 459553.7900 -156.4790 -154.9439 PRESSURE: 781750 -28.3844 -273.981 42.943 -273.981 -278.645 -92.586 42.943 -92.586 99.0087 GPRESSURE: 781750 39.4684 -253.077 -40.1712 -382.329 -260.319 -25.24 107.995 -20.6667 54.0616 PRESSAVG: 781750 87.2318 -8.14644 -17.3454 -8.14644 -38.1407 43.9769 -17.3454 43.9769 109.686 GPRESSAVG: 781750 88.8229 -9.40877 -19.1872 -10.9098 -42.848 42.7503 -18.5345 55.4011 107.194 ENERGY: 781750 2885.4352 12486.1345 6529.4781 262.8247 -120966.2619 1548.5186 0.0000 0.0000 31790.8800 -65462.9909 309.5748 -65242.6032 -65235.0800 310.7273 -69.3404 -55.5965 459217.2601 52.9257 51.0564 PRESSURE: 781800 -283.268 -218.51 -47.2172 -218.51 -351.981 191.13 -47.2172 191.13 -359.011 GPRESSURE: 781800 -237.412 -273.536 10.7899 -161.942 -305.266 224.082 56.2741 92.0289 -352.59 PRESSAVG: 781800 -4.74127 -61.7095 -92.4107 -61.7095 -35.482 90.8243 -92.4107 90.8243 72.4591 GPRESSAVG: 781800 0.643887 -56.513 -80.4478 -58.9574 -42.8141 90.9348 -97.0406 83.4087 73.95 ENERGY: 781800 2852.7044 12513.3805 6511.5757 270.5411 -120974.6993 1212.2052 0.0000 0.0000 32163.5076 -65450.7848 313.2034 -65233.1769 -65214.6756 311.3469 -331.4199 -298.4229 459209.7593 10.7453 10.5933 PRESSURE: 781850 -364.564 0.521572 -313.206 0.521572 102.754 -42.6452 -313.206 -42.6452 -22.2138 GPRESSURE: 781850 -311.185 29.4508 -269.589 -52.6343 108.145 -50.4928 -355.055 58.0734 5.16241 PRESSAVG: 781850 116.847 -195.635 -139 -195.635 -197.934 -28.7521 -139 -28.7521 -47.9642 GPRESSAVG: 781850 115.518 -185.636 -136.429 -202.034 -193.548 -27.9914 -137.282 -25.495 -48.1658 ENERGY: 781850 2968.6884 12570.2331 6542.5838 257.2031 -120975.1395 1468.4309 0.0000 0.0000 31756.9369 -65411.0631 309.2443 -65189.0251 -65190.1703 310.6659 -94.6745 -65.9592 459782.7990 -43.0173 -42.0654 PRESSURE: 781900 -185.09 -115.895 -28.0522 -115.895 135.883 68.1357 -28.0522 68.1357 122.969 GPRESSURE: 781900 -50.681 -67.1159 -28.9819 -28.7929 63.3497 0.435584 -35.2208 93.4964 109.583 PRESSAVG: 781900 -188.388 -161.204 33.4141 -161.204 75.8737 133.296 33.4141 133.296 24.4497 GPRESSAVG: 781900 -179.789 -156.982 30.418 -161.489 72.899 133.044 33.8219 134.209 24.2977 ENERGY: 781900 2905.9494 12497.6684 6479.9782 261.5959 -120949.3668 1410.4305 0.0000 0.0000 31806.9412 -65586.8031 309.7312 -65362.1059 -65370.8875 311.0859 24.5874 40.7505 459366.1019 -29.3548 -27.5307 PRESSURE: 781950 98.3194 -239.613 -283.07 -239.613 435.2 -76.2259 -283.07 -76.2259 301.17 GPRESSURE: 781950 107.79 -167.387 -227.788 -197.554 459.621 34.4744 -263.125 -121.219 357.045 PRESSAVG: 781950 64.2189 -59.5939 -43.5823 -59.5939 164.28 -7.025 -43.5823 -7.025 -36.0728 GPRESSAVG: 781950 54.2584 -59.7639 -62.113 -64.9039 178.96 -1.39583 -33.1173 -6.46861 -39.9879 ENERGY: 781950 2832.3975 12450.2624 6479.2347 254.4513 -121174.2096 1727.2871 0.0000 0.0000 31846.4771 -65584.0994 310.1162 -65364.0701 -65358.2357 309.7071 278.2300 308.1519 458346.5915 64.1420 64.4102 WRITING COORDINATES TO DCD FILE AT STEP 782000 WRITING COORDINATES TO RESTART FILE AT STEP 782000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 782000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 782000 358.187 -254.133 -92.2726 -254.133 -31.0198 247.901 -92.2726 247.901 242.921 GPRESSURE: 782000 416.655 -245.534 -72.9432 -335.985 59.1593 243.643 62.5301 272.012 144.194 PRESSAVG: 782000 -87.5556 33.6296 36.3858 33.6296 208.979 49.8123 36.3858 49.8123 134.334 GPRESSAVG: 782000 -85.7403 23.8575 47.5452 29.5547 210.847 47.9147 32.9246 47.2349 126.116 TIMING: 782000 CPU: 865.711, 0.0285898/step Wall: 865.711, 0.0285898/step, 1.74715 hours remaining, 81497 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 782000 2915.1884 12522.7925 6547.3606 237.4783 -121068.2236 1479.5435 0.0000 0.0000 31764.5283 -65601.3319 309.3182 -65380.5639 -65375.4987 310.0232 190.0294 206.6694 458647.9696 85.2523 83.7408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 782000 PRESSURE: 782050 -66.8888 28.8367 308.71 28.8367 136.791 -260.393 308.71 -260.393 -148.175 GPRESSURE: 782050 39.0467 -225.884 304.942 64.8982 82.9946 -216.003 328.982 -293.034 -101.391 PRESSAVG: 782050 -39.3177 -138.635 -34.067 -138.635 147.694 -50.224 -34.067 -50.224 72.7524 GPRESSAVG: 782050 -39.2245 -129.621 -41.3539 -141.106 146.312 -51.4422 -32.0542 -49.4027 78.8318 ENERGY: 782050 2863.4542 12499.5836 6501.2166 262.8027 -120604.8332 1350.6366 0.0000 0.0000 31661.4254 -65465.7142 308.3142 -65248.3073 -65232.1969 309.8324 -26.0907 6.8836 460272.6389 60.3763 61.9732 PRESSURE: 782100 159.264 489.555 -16.2475 489.555 77.7805 -48.5675 -16.2475 -48.5675 406.823 GPRESSURE: 782100 208.638 442.494 -11.948 398.515 79.8991 -202.701 38.8049 -95.7078 432.602 PRESSAVG: 782100 -158.329 45.2812 109.279 45.2812 -238.209 -32.7693 109.279 -32.7693 12.8069 GPRESSAVG: 782100 -158.443 39.9306 111.133 40.9719 -239.367 -25.5845 110.344 -33.2454 14.0547 ENERGY: 782100 2798.9490 12581.8801 6492.5146 267.0223 -120750.7935 1461.5085 0.0000 0.0000 31818.1799 -65330.7391 309.8407 -65108.9984 -65110.5875 310.5816 214.6224 240.3797 460211.6155 -127.9103 -127.9183 PRESSURE: 782150 -187.512 -368.233 -132.472 -368.233 -237.233 10.0596 -132.472 10.0596 -68.7351 GPRESSURE: 782150 -175.83 -137.564 -203.437 -370.543 -174.752 -48.7128 -44.4164 -48.4763 -61.4563 PRESSAVG: 782150 -41.7499 79.5449 21.6038 79.5449 163.955 -87.0733 21.6038 -87.0733 -20.8441 GPRESSAVG: 782150 -37.0753 85.9177 26.7924 84.5866 162.524 -88.4377 13.1705 -74.694 -26.3616 ENERGY: 782150 2903.7082 12533.1423 6521.7159 257.0266 -120482.0268 1197.4842 0.0000 0.0000 31790.4092 -65278.5403 309.5702 -65059.3806 -65048.3161 309.7398 -164.4935 -137.3461 460314.4690 33.7871 33.0291 PRESSURE: 782200 -103.522 -161.697 -10.0835 -161.697 -163.406 -193.602 -10.0835 -193.602 -44.2735 GPRESSURE: 782200 -248.544 -259.989 -62.4468 -114.97 -72.145 -276.41 142.832 -238.368 46.7584 PRESSAVG: 782200 -96.8267 -81.4032 -39.3793 -81.4032 -56.5562 -52.41 -39.3793 -52.41 -131.582 GPRESSAVG: 782200 -97.8155 -99.78 -57.778 -79.9315 -62.437 -44.9273 -25.6451 -59.3226 -128.014 ENERGY: 782200 2955.9565 12498.0940 6516.0471 251.3863 -120893.9994 1444.4422 0.0000 0.0000 31957.2922 -65270.7812 311.1953 -65048.1102 -65046.0771 311.0273 -103.7339 -91.3103 460387.5433 -94.9884 -96.0888 PRESSURE: 782250 55.3288 -20.7259 184.738 -20.7259 25.2438 -116.59 184.738 -116.59 -74.4978 GPRESSURE: 782250 12.1974 45.8499 139.048 50.0041 102.567 -138.176 279.13 -201.31 -93.2113 PRESSAVG: 782250 -74.6431 -5.66525 -5.31665 -5.66525 144.266 -107.763 -5.31665 -107.763 82.4615 GPRESSAVG: 782250 -72.9247 4.86513 14.1072 -18.1346 142.957 -114.25 -22.5271 -108.561 78.0181 ENERGY: 782250 2894.3927 12549.9154 6505.1260 259.6173 -120928.5815 1483.8247 0.0000 0.0000 31857.2426 -65378.4628 310.2211 -65153.3716 -65160.7581 310.6144 2.0249 7.1844 459798.8282 50.6947 49.3501 PRESSURE: 782300 -18.7221 277.591 -12.0482 277.591 322.356 58.6869 -12.0482 58.6869 217.837 GPRESSURE: 782300 95.3691 334.292 -81.9693 443.385 372.946 235.479 10.2344 43.7474 207.583 PRESSAVG: 782300 83.5838 26.8567 41.4468 26.8567 128.252 -6.17741 41.4468 -6.17741 28.0776 GPRESSAVG: 782300 80.9567 29.9606 30.7761 31.546 132.367 -5.07962 41.3203 -5.62685 21.1967 ENERGY: 782300 2884.7330 12350.7907 6535.1796 250.3443 -121092.4586 1629.0248 0.0000 0.0000 31840.2236 -65602.1626 310.0553 -65378.6486 -65379.0607 309.8818 173.8237 225.2995 459785.3170 79.9712 78.1734 PRESSURE: 782350 -416.771 -63.0187 -379.52 -63.0187 -347.226 240.979 -379.52 240.979 -450.057 GPRESSURE: 782350 -350.016 -191.482 -415.133 -108.937 -312.622 123.792 -342.08 286.558 -474.774 PRESSAVG: 782350 114.498 -5.47593 -58.9159 -5.47593 168.069 53.48 -58.9159 53.48 -52.4577 GPRESSAVG: 782350 111.413 -5.35626 -60.978 -6.71094 159.813 57.3925 -51.5441 54.8262 -48.8594 ENERGY: 782350 2868.0990 12489.9391 6415.4574 241.8581 -120775.7321 1312.3778 0.0000 0.0000 31845.4650 -65602.5357 310.1064 -65382.9539 -65374.6882 310.3021 -404.6848 -379.1372 459959.3005 76.7029 74.1225 PRESSURE: 782400 -2.97291 -9.09193 -180.62 -9.09193 261.42 -283.482 -180.62 -283.482 481.997 GPRESSURE: 782400 8.92252 74.2726 -98.3601 0.171991 353.774 -248.319 -73.5794 -454.228 397.623 PRESSAVG: 782400 -61.5442 6.16546 13.5445 6.16546 2.90258 29.4634 13.5445 29.4634 94.1746 GPRESSAVG: 782400 -66.1853 10.308 18.0556 0.773336 7.20406 23.5397 9.96629 16.4616 95.5979 ENERGY: 782400 2832.1776 12311.2685 6571.2032 246.8640 -121051.8909 1611.0676 0.0000 0.0000 31946.9759 -65532.3341 311.0949 -65313.0121 -65306.0339 309.5088 246.8147 253.4399 460266.5730 11.8443 12.2055 PRESSURE: 782450 -456.325 -257.493 -9.4196 -257.493 318.322 -20.0443 -9.4196 -20.0443 -340.066 GPRESSURE: 782450 -366.096 -159.258 -28.4329 -88.1795 217.03 -3.85421 -61.8564 103.304 -211.24 PRESSAVG: 782450 41.2449 56.2831 36.4442 56.2831 74.1748 20.1707 36.4442 20.1707 -46.3301 GPRESSAVG: 782450 38.3753 52.5021 30.5198 65.1491 75.8324 22.9578 41.273 33.4947 -44.5765 ENERGY: 782450 2864.0400 12393.3615 6517.4546 286.7000 -120558.7082 1204.9207 0.0000 0.0000 31878.4051 -65413.8263 310.4271 -65192.8320 -65193.6446 310.5225 -159.3563 -120.1021 460580.4619 23.0299 23.2104 PRESSURE: 782500 64.6692 -136.957 -244.982 -136.957 -155.466 220.938 -244.982 220.938 -238.035 GPRESSURE: 782500 65.7125 -120.76 -67.6075 -130.106 -159.672 183.417 -334.273 187.404 -173.479 PRESSAVG: 782500 -157.596 2.84184 -5.13809 2.84184 -164.688 68.0951 -5.13809 68.0951 -81.0167 GPRESSAVG: 782500 -156.86 7.14594 2.99026 -4.2637 -162 62.4515 -10.9903 70.965 -84.1147 TIMING: 782500 CPU: 880.052, 0.0286815/step Wall: 880.052, 0.0286815/step, 1.74878 hours remaining, 81344 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 782500 2907.0619 12304.3755 6503.6902 247.5177 -120522.3921 1239.6717 0.0000 0.0000 31963.0430 -65357.0321 311.2513 -65142.1416 -65116.6879 310.7888 -109.6104 -89.1461 460275.5206 -134.4337 -134.3248 PRESSURE: 782550 -19.9647 -12.3014 166.864 -12.3014 439.353 -166.746 166.864 -166.746 -207.254 GPRESSURE: 782550 40.2672 86.6591 86.8086 -16.1526 505.87 -135.814 87.0549 -78.7326 -221.946 PRESSAVG: 782550 84.3562 -15.436 -49.6318 -15.436 118.417 -24.5032 -49.6318 -24.5032 23.6148 GPRESSAVG: 782550 80.1659 -16.9118 -46.39 -16.852 118.154 -30.7407 -62.515 -34.6346 25.1524 ENERGY: 782550 2815.9905 12618.7156 6490.8757 245.1738 -120486.6789 1295.9637 0.0000 0.0000 31729.1623 -65290.7973 308.9738 -65071.3285 -65063.9991 309.5780 70.7114 108.0639 460368.5211 75.4627 74.4907 PRESSURE: 782600 181.478 -187.505 99.258 -187.505 -290.004 55.3879 99.258 55.3879 -38.7777 GPRESSURE: 782600 173.069 -166.199 111.317 -229.158 -284.012 138.186 103.273 -97.6126 10.2415 PRESSAVG: 782600 123.612 -16.5565 85.0109 -16.5565 15.4963 -49.0755 85.0109 -49.0755 27.7893 GPRESSAVG: 782600 123.11 -23.2182 74.204 -24.821 18.086 -47.7658 98.6498 -40.1902 27.1624 ENERGY: 782600 2971.5288 12549.5822 6473.9732 249.1894 -120699.6436 1415.1196 0.0000 0.0000 31885.9543 -65154.2960 310.5007 -64930.1745 -64938.2162 310.3694 -49.1013 -33.5671 460368.0067 55.6326 56.1195 PRESSURE: 782650 120.857 53.6161 404.133 53.6161 -50.111 -304.3 404.133 -304.3 -123.376 GPRESSURE: 782650 92.6089 4.04519 437.475 62.9734 -78.0048 -115.509 459.907 -291.848 -31.5295 PRESSAVG: 782650 99.4024 -118.979 98.4079 -118.979 9.52224 54.7741 98.4079 54.7741 6.54613 GPRESSAVG: 782650 98.3491 -132.742 106.412 -106.903 5.14128 50.6469 89.9149 60.3088 8.37962 ENERGY: 782650 2862.7634 12375.5307 6518.3473 256.4897 -120799.4546 1501.6462 0.0000 0.0000 31842.0344 -65442.6430 310.0730 -65223.6369 -65210.1242 310.6538 -17.5434 -5.6418 460551.6034 38.4903 37.2900 PRESSURE: 782700 146.995 124.854 284.746 124.854 -150.586 423.926 284.746 423.926 -196.684 GPRESSURE: 782700 139.727 36.5301 208.949 126.963 -122.907 191.861 215.476 386.152 -135.613 PRESSAVG: 782700 -51.3189 9.46862 39.3536 9.46862 65.7194 66.7337 39.3536 66.7337 -34.3546 GPRESSAVG: 782700 -46.7285 14.0883 32.2324 6.40405 55.5054 70.7139 46.6085 58.3765 -30.2571 ENERGY: 782700 2922.0940 12405.9937 6525.6407 256.8583 -120796.3450 1370.6339 0.0000 0.0000 31712.6664 -65602.4580 308.8132 -65379.4989 -65382.6097 309.2565 -66.7583 -39.5974 460290.5154 -6.6514 -7.1601 PRESSURE: 782750 227.127 -4.88648 167.79 -4.88648 -283.532 -190.661 167.79 -190.661 -7.95314 GPRESSURE: 782750 168.098 48.6806 152.781 89.0867 -256.545 -181.115 181.829 -255.965 59.4378 PRESSAVG: 782750 40.7916 -56.4079 -43.4514 -56.4079 57.0572 4.32084 -43.4514 4.32084 -51.5712 GPRESSAVG: 782750 42.654 -48.844 -40.6443 -60.1274 61.3294 7.29029 -45.5387 -2.77087 -53.2372 ENERGY: 782750 2870.8718 12412.2403 6524.1936 245.4560 -121057.1694 1528.1460 0.0000 0.0000 31757.7142 -65718.5475 309.2519 -65501.2017 -65486.7650 308.5106 -21.4527 -9.6700 460076.6371 15.4259 16.9154 PRESSURE: 782800 -106.911 167.519 105.07 167.519 -67.8023 -3.91034 105.07 -3.91034 -189.307 GPRESSURE: 782800 -96.579 136.689 199.081 148.615 -0.201868 217.043 196.312 -89.9863 -157.712 PRESSAVG: 782800 -15.1531 -5.37976 20.0333 -5.37976 135.679 -70.9397 20.0333 -70.9397 -31.4139 GPRESSAVG: 782800 -17.7066 -17.8583 22.2045 1.38439 140.558 -63.7907 27.5665 -77.1847 -33.6048 ENERGY: 782800 2847.3399 12328.3842 6474.4581 265.0667 -120690.7253 1345.1056 0.0000 0.0000 31573.4918 -65856.8791 307.4579 -65634.0586 -65641.8892 308.9447 -121.3402 -84.8311 460014.1702 29.7041 29.7489 PRESSURE: 782850 -86.1557 -22.7381 356.289 -22.7381 226.096 136.542 356.289 136.542 66.4052 GPRESSURE: 782850 13.7846 -34.077 413.96 45.5458 267.203 122.721 144.379 258.244 41.2598 PRESSAVG: 782850 13.4296 6.15289 89.0725 6.15289 25.2992 78.8717 89.0725 78.8717 2.62953 GPRESSAVG: 782850 10.9986 2.59034 91.1358 6.89863 15.0972 64.1888 69.1706 92.8062 14.5853 ENERGY: 782850 2881.6639 12437.1641 6537.8998 252.1832 -120821.6520 1398.2873 0.0000 0.0000 31512.9975 -65801.4562 306.8689 -65580.0910 -65582.2107 307.7679 68.7818 107.4157 460396.2257 13.7861 13.5604 PRESSURE: 782900 140.65 -15.4821 -148.85 -15.4821 -338.554 294.008 -148.85 294.008 -228.016 GPRESSURE: 782900 71.4538 77.9093 -136.357 40.1449 -210.714 286.411 -209.693 345.371 -263.375 PRESSAVG: 782900 -85.2312 83.2711 136.003 83.2711 39.1279 27.2309 136.003 27.2309 -65.5732 GPRESSAVG: 782900 -86.8592 89.2228 134.876 78.5897 50.596 28.9374 145.764 31.8015 -72.7959 ENERGY: 782900 2867.5888 12380.1975 6481.6810 252.9018 -120483.5894 1078.1287 0.0000 0.0000 31805.3389 -65617.7527 309.7156 -65397.9728 -65395.1197 308.8557 -141.9733 -134.2117 460468.5222 -37.2255 -36.3530 PRESSURE: 782950 -350.673 -122.934 -117.732 -122.934 453.18 672.464 -117.732 672.464 232.209 GPRESSURE: 782950 -283.528 -156.742 -105.702 -104.959 402.251 654.548 -202.904 638.119 254.945 PRESSAVG: 782950 45.8868 93.853 -154.681 93.853 15.4333 166.432 -154.681 166.432 6.09666 GPRESSAVG: 782950 45.3643 92.6081 -162.441 97.9216 7.03844 173.246 -154.422 156.619 16.2887 ENERGY: 782950 2827.3687 12468.3488 6491.6798 254.8186 -120968.2168 1408.8847 0.0000 0.0000 31887.9300 -65629.1862 310.5199 -65408.6663 -65407.9153 309.6178 111.5722 124.5561 460098.7119 22.4722 22.8972 PRESSURE: 783000 181.116 125.854 34.2589 125.854 -0.746199 131.23 34.2589 131.23 202.27 GPRESSURE: 783000 170.204 83.9705 50.4073 151.658 92.2293 -19.0819 97.8856 327.313 217.893 PRESSAVG: 783000 155.658 37.0266 111.68 37.0266 227.317 30.013 111.68 30.013 26.4687 GPRESSAVG: 783000 147.271 39.6312 112.537 24.2753 236.415 39.4289 117.519 28.9419 22.9131 TIMING: 783000 CPU: 894.353, 0.028601/step Wall: 894.353, 0.028601/step, 1.73989 hours remaining, 81451 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 783000 2910.1901 12469.5599 6557.1178 263.5951 -121062.8714 1551.5414 0.0000 0.0000 31830.8955 -65479.9717 309.9645 -65254.9150 -65270.0857 309.9226 127.5467 160.1089 459495.3097 136.4813 135.5330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 783000 WRITING COORDINATES TO DCD FILE AT STEP 783000 WRITING COORDINATES TO RESTART FILE AT STEP 783000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 783000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 783050 -116.266 -31.6623 -131.513 -31.6623 -327.431 -19.7065 -131.513 -19.7065 -530.48 GPRESSURE: 783050 -46.7045 193.821 -26.6137 86.4028 -355.311 -34.5972 -154.616 -14.6387 -546.408 PRESSAVG: 783050 130.869 80.7419 16.5358 80.7419 65.8858 -4.69462 16.5358 -4.69462 100.37 GPRESSAVG: 783050 134.21 74.756 33.1039 93.6779 53.2283 -8.26364 13.818 2.06465 102.173 ENERGY: 783050 2875.0527 12481.8061 6550.3625 252.4650 -120700.5376 1166.3386 0.0000 0.0000 31915.5627 -65458.9499 310.7890 -65242.2273 -65222.9007 310.6878 -324.7258 -316.1411 459813.0292 99.0418 96.5369 PRESSURE: 783100 -123.695 -384.249 -73.9817 -384.249 -222.879 79.6874 -73.9817 79.6874 -407.337 GPRESSURE: 783100 -149.58 -283.587 -212.347 -272.408 -128.913 44.2 7.24948 -102.141 -377.866 PRESSAVG: 783100 -188.601 -47.9897 -49.5448 -47.9897 -79.1383 25.2287 -49.5448 25.2287 -56.6164 GPRESSAVG: 783100 -179.628 -43.2594 -58.7932 -55.7885 -83.8831 20.4041 -42.7089 12.1952 -62.4802 ENERGY: 783100 2917.2103 12374.3005 6460.3543 253.1312 -120811.9295 1515.1349 0.0000 0.0000 31834.5471 -65457.2511 310.0001 -65239.9271 -65221.0840 309.7851 -251.3039 -218.7865 459620.7992 -108.1187 -108.6636 PRESSURE: 783150 89.3987 -53.6429 168.32 -53.6429 23.266 105.984 168.32 105.984 57.973 GPRESSURE: 783150 19.0673 -152.804 101.25 -22.4738 119.43 56.1478 43.6281 144.032 38.8223 PRESSAVG: 783150 131.051 -49.8614 -69.7186 -49.8614 87.2305 96.2454 -69.7186 96.2454 40.8041 GPRESSAVG: 783150 118.083 -57.7399 -78.781 -35.2685 95.5681 89.9871 -76.1744 103.076 43.3486 ENERGY: 783150 2864.4978 12511.2385 6522.6939 250.0743 -121098.7990 1630.9617 0.0000 0.0000 31848.9680 -65470.3647 310.1405 -65250.3858 -65241.0238 310.3099 56.8792 59.1067 460054.6645 86.3618 85.6667 PRESSURE: 783200 212.794 98.1682 -210.226 98.1682 -145.706 -330.628 -210.226 -330.628 197.569 GPRESSURE: 783200 338.313 92.271 -171.304 127.506 -44.8538 -301.326 -100.501 -275.815 72.6493 PRESSAVG: 783200 69.6795 -38.7482 135.219 -38.7482 100.991 31.3363 135.219 31.3363 47.2298 GPRESSAVG: 783200 73.9602 -44.7253 151.362 -52.3398 102.32 24.5941 136.088 34.5744 39.7366 ENERGY: 783200 2927.6882 12420.0187 6469.2772 268.3735 -120631.0089 1319.9246 0.0000 0.0000 31688.1752 -65537.5515 308.5747 -65312.8936 -65321.0215 309.9324 88.2191 122.0360 460309.1554 72.6334 72.0055 PRESSURE: 783250 -428.114 -258.089 361.333 -258.089 -326.71 23.7235 361.333 23.7235 -194.764 GPRESSURE: 783250 -368.033 -159.688 319.195 -174.869 -319.775 -0.408032 247.911 67.4519 -169.382 PRESSAVG: 783250 -122.665 -16.4688 -14.4983 -16.4688 -3.17551 -103.011 -14.4983 -103.011 -58.0085 GPRESSAVG: 783250 -116.367 -3.17881 -19.9819 -15.7718 -0.16019 -88.3423 -20.1517 -112.939 -65.489 ENERGY: 783250 2800.1207 12557.6390 6517.3226 270.7334 -121015.1935 1515.0017 0.0000 0.0000 31893.0355 -65461.3405 310.5696 -65238.3577 -65243.4191 309.8181 -316.5294 -285.7300 459175.2644 -61.2831 -60.6721 PRESSURE: 783300 -390.829 32.4561 -298.853 32.4561 62.0734 -277.961 -298.853 -277.961 -32.609 GPRESSURE: 783300 -203.355 59.7739 -173.005 -17.4772 -4.77326 -286.675 -267.343 -210.633 -74.9123 PRESSAVG: 783300 175.243 36.0181 -115.891 36.0181 307.673 -23.2503 -115.891 -23.2503 26.6102 GPRESSAVG: 783300 168.383 32.3779 -109.734 29.7998 304.267 -25.794 -111.326 -12.1129 38.5987 ENERGY: 783300 2856.7153 12423.1242 6556.4632 240.7954 -120908.5547 1544.0011 0.0000 0.0000 31906.3290 -65381.1264 310.6991 -65156.9088 -65165.8794 310.0462 -120.4548 -94.3467 459284.0105 169.8420 170.4164 PRESSURE: 783350 -57.2368 -83.4208 113.104 -83.4208 380.406 21.846 113.104 21.846 -320.814 GPRESSURE: 783350 79.6764 -84.3271 106.481 -125.247 413.583 6.35745 83.2766 4.8466 -409.252 PRESSAVG: 783350 3.85421 -42.0511 15.3069 -42.0511 0.379356 -80.8004 15.3069 -80.8004 -102.013 GPRESSAVG: 783350 13.7969 -46.4404 8.39833 -49.5314 0.0581903 -76.1585 24.8576 -99.0924 -110.608 ENERGY: 783350 2862.6267 12547.7956 6503.7575 267.8403 -120745.6673 1324.6359 0.0000 0.0000 31732.4198 -65506.5915 309.0056 -65286.0653 -65279.1774 310.1693 0.7851 28.0025 459860.3953 -32.5932 -32.2509 PRESSURE: 783400 -139.7 -85.3454 379.003 -85.3454 -71.2827 -244.699 379.003 -244.699 59.3254 GPRESSURE: 783400 -219.262 -91.619 405.118 -75.0196 -72.4828 -185.006 289.851 -179.748 240.68 PRESSAVG: 783400 24.9753 -30.6623 16.5181 -30.6623 196.361 -32.3112 16.5181 -32.3112 -56.8395 GPRESSAVG: 783400 22.1847 -32.4252 12.2928 -27.3529 196.755 -26.373 12.0521 -26.9574 -50.8078 ENERGY: 783400 2849.2070 12358.2428 6522.9530 264.9703 -121019.8404 1549.9463 0.0000 0.0000 31975.3961 -65499.1250 311.3716 -65278.1822 -65275.3112 309.2796 -50.5523 -17.0216 458987.2860 54.8323 56.0440 PRESSURE: 783450 -178.621 -134.45 92.0717 -134.45 -275.344 245.728 92.0717 245.728 145.359 GPRESSURE: 783450 -149.689 -255.733 87.4985 58.6334 -213.267 70.2335 132.455 109.515 111.697 PRESSAVG: 783450 -64.5482 -23.1045 -50.8241 -23.1045 -26.6983 -34.9521 -50.8241 -34.9521 59.8407 GPRESSAVG: 783450 -64.9841 -25.4774 -54.0823 -5.8178 -28.2011 -40.5314 -53.8023 -26.8773 59.0884 ENERGY: 783450 2858.2499 12420.1868 6487.6134 269.6227 -120753.0131 1290.8520 0.0000 0.0000 31860.1175 -65566.3708 310.2491 -65345.3606 -65342.6641 310.5181 -102.8686 -83.7529 459171.0300 -10.4686 -11.3656 PRESSURE: 783500 -166.649 98.4613 -344.034 98.4613 -28.7953 -105.472 -344.034 -105.472 -461.488 GPRESSURE: 783500 -222.097 103.885 -374.631 -10.134 -99.6348 -141.198 -372.013 -77.1212 -323.584 PRESSAVG: 783500 -84.6352 -103.107 -122.376 -103.107 61.3384 4.46775 -122.376 4.46775 33.1877 GPRESSAVG: 783500 -84.6817 -99.2956 -128.899 -119.908 72.583 -12.1986 -125.504 1.87703 29.6878 TIMING: 783500 CPU: 908.764, 0.0288228/step Wall: 908.764, 0.0288228/step, 1.74939 hours remaining, 81369 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 783500 2916.6424 12476.2845 6532.2373 278.3960 -120777.6448 1310.2063 0.0000 0.0000 31714.5410 -65549.3372 308.8315 -65328.5261 -65330.4373 309.6753 -218.9773 -215.1055 459893.2229 3.2970 5.8630 PRESSURE: 783550 -226.361 -82.4873 1.86114 -82.4873 103.284 -196.868 1.86114 -196.868 200.138 GPRESSURE: 783550 -303.309 -20.2015 -61.7675 -80.0802 105.862 -125.75 -128.16 -198.406 313.207 PRESSAVG: 783550 -84.1465 23.0784 -156.574 23.0784 19.5708 -10.2764 -156.574 -10.2764 82.9118 GPRESSAVG: 783550 -88.4793 24.9835 -154.37 19.9694 18.065 5.36929 -165.84 -6.33298 87.6785 ENERGY: 783550 2850.3264 12456.5007 6522.8715 258.0109 -121077.7071 1483.6205 0.0000 0.0000 31883.0848 -65623.2923 310.4727 -65404.6190 -65396.6949 309.0538 25.6866 38.5868 458956.4438 6.1120 5.7547 PRESSURE: 783600 212.714 -63.2845 184.614 -63.2845 -27.0115 122.587 184.614 122.587 244.824 GPRESSURE: 783600 165.765 -8.49904 19.9702 8.08619 96.0741 -44.9356 133.941 28.5087 276.901 PRESSAVG: 783600 -109.537 -85.3957 -9.06084 -85.3957 -14.9258 -7.93375 -9.06084 -7.93375 -21.2781 GPRESSAVG: 783600 -112.341 -81.499 -10.7753 -81.9026 -15.535 -9.35052 6.46553 -7.25712 -21.2445 ENERGY: 783600 2863.2571 12528.6596 6554.4782 262.7656 -121113.9064 1476.8832 0.0000 0.0000 31884.4950 -65543.3678 310.4864 -65318.4375 -65334.9845 310.2941 143.5086 179.5800 459307.0832 -48.5802 -49.7068 PRESSURE: 783650 -51.3737 -63.4391 -201.851 -63.4391 133.787 239.836 -201.851 239.836 -375.438 GPRESSURE: 783650 -7.19526 -4.32411 -204.467 -260.114 185.199 218.588 -297.342 162.886 -375.001 PRESSAVG: 783650 -82.4216 -63.6827 25.3819 -63.6827 -99.5316 -5.79819 25.3819 -5.79819 -67.2455 GPRESSAVG: 783650 -80.1394 -57.8755 28.1508 -62.0156 -89.3777 -12.743 17.2541 5.87777 -64.2267 ENERGY: 783650 2867.4581 12374.3966 6492.6619 268.7821 -120698.0481 1225.7759 0.0000 0.0000 31793.8507 -65675.1227 309.6038 -65456.8249 -65446.0584 309.6355 -97.6747 -65.6659 459625.7393 -83.0662 -77.9146 PRESSURE: 783700 -268.434 405.31 -158.126 405.31 477.139 79.9532 -158.126 79.9532 -391.518 GPRESSURE: 783700 -272.036 372.737 -178.515 381.574 423.815 87.8528 -99.6375 -45.2799 -298.082 PRESSAVG: 783700 -67.8501 132.472 42.6811 132.472 83.0043 137.769 42.6811 137.769 9.98609 GPRESSAVG: 783700 -62.4219 124.373 49.921 128.053 78.6989 139.585 41.8879 122.21 10.3403 ENERGY: 783700 2826.3819 12380.3131 6451.6046 243.5174 -120738.8566 1474.4583 0.0000 0.0000 31611.8670 -65750.7143 307.8316 -65529.7087 -65531.2718 308.9232 -60.9375 -48.7677 459532.5716 8.3801 8.8724 PRESSURE: 783750 324.459 40.4625 -272.361 40.4625 -388.787 164.432 -272.361 164.432 -152.41 GPRESSURE: 783750 244.543 -9.67686 -246.993 144.285 -256.476 100.74 -234.878 87.1385 -122.035 PRESSAVG: 783750 -71.2001 -86.1362 -56.4377 -86.1362 26.8846 67.3342 -56.4377 67.3342 76.7828 GPRESSAVG: 783750 -78.4633 -76.1071 -65.9746 -85.9936 33.4942 73.6966 -44.1534 67.7184 72.1284 ENERGY: 783750 2843.4399 12473.5760 6510.5852 282.1512 -120914.0140 1357.8883 0.0000 0.0000 31634.7542 -65811.6191 308.0545 -65591.2532 -65592.5600 308.9281 -72.2462 -44.6558 459226.0718 10.8224 9.0531 PRESSURE: 783800 -323.738 -40.9313 -238.979 -40.9313 -370.283 -61.0349 -238.979 -61.0349 -296.782 GPRESSURE: 783800 -240.416 -37.2909 -196.241 -93.8836 -409.417 -122.741 -142.358 -86.7777 -286.397 PRESSAVG: 783800 148.454 5.17521 32.0447 5.17521 -22.9343 85.4029 32.0447 85.4029 -3.20591 GPRESSAVG: 783800 155.007 3.32543 38.0295 -1.93547 -23.307 83.5109 29.1951 71.8135 -10.2722 ENERGY: 783800 2898.7320 12447.6864 6538.2862 262.8669 -120923.3270 1343.6009 0.0000 0.0000 31644.4628 -65787.6919 308.1490 -65566.0403 -65573.0351 309.0331 -330.2675 -312.0767 459516.9383 40.7711 40.4760 PRESSURE: 783850 -165.138 156.998 142.586 156.998 91.5354 84.0097 142.586 84.0097 -95.4236 GPRESSURE: 783850 -301.925 -51.8819 126.946 123.697 171.203 -31.179 117.032 -17.9401 -15.6691 PRESSAVG: 783850 50.9369 35.272 -85.5365 35.272 -78.7055 50.772 -85.5365 50.772 -56.1658 GPRESSAVG: 783850 49.9019 34.1061 -79.8304 26.6011 -86.3644 41.2723 -95.7386 52.9262 -49.6022 ENERGY: 783850 2873.6779 12533.4510 6510.3176 276.7544 -120805.2688 1351.9203 0.0000 0.0000 31483.0196 -65776.1280 306.5769 -65553.2344 -65562.4502 308.5052 -56.3421 -48.7971 460182.8013 -27.9782 -28.6882 PRESSURE: 783900 -220.925 -170.988 128.001 -170.988 -354.945 88.786 128.001 88.786 342.993 GPRESSURE: 783900 -194.577 -52.3763 99.9396 -178.788 -279.024 84.454 123.803 134.195 338.227 PRESSAVG: 783900 56.4169 10.9481 94.2093 10.9481 -212.533 118.714 94.2093 118.714 75.2804 GPRESSAVG: 783900 46.68 6.50871 94.2485 17.399 -204.184 126.263 96.3402 119.753 72.7674 ENERGY: 783900 2899.9418 12151.4229 6544.0630 274.6471 -120981.4457 1438.4894 0.0000 0.0000 31879.0508 -65793.8308 310.4334 -65574.9216 -65567.9108 308.3154 -77.6256 -45.1244 459228.3761 -26.9452 -28.2454 PRESSURE: 783950 -387.882 -528.979 306.845 -528.979 -64.1157 71.5792 306.845 71.5792 -80.7414 GPRESSURE: 783950 -436.281 -489.586 324.883 -408.831 -18.7268 -52.8696 247.018 132.739 -26.4808 PRESSAVG: 783950 -134.74 -74.7915 73.2947 -74.7915 78.6389 -8.16165 73.2947 -8.16165 67.3424 GPRESSAVG: 783950 -126.035 -70.2232 68.4809 -74.5253 76.7572 -17.6913 88.0442 4.17204 65.5008 ENERGY: 783950 2887.9874 12382.1422 6482.3856 250.6047 -121077.7190 1325.1060 0.0000 0.0000 31835.8281 -65913.6651 310.0125 -65696.2176 -65680.6111 308.7579 -177.5795 -160.4961 460115.7415 3.7471 5.4076 WRITING COORDINATES TO DCD FILE AT STEP 784000 WRITING COORDINATES TO RESTART FILE AT STEP 784000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 784000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 784000 77.223 276.313 421.943 276.313 16.0029 58.3202 421.943 58.3202 22.295 GPRESSURE: 784000 110.27 231.311 358.258 128.995 141.327 167.904 243.833 52.2013 -51.3121 PRESSAVG: 784000 -24.299 58.6341 16.56 58.6341 72.4528 138.816 16.56 138.816 55.2163 GPRESSAVG: 784000 -32.7189 56.5228 11.2188 53.0084 80.6954 149.449 14.5434 121.528 55.4394 TIMING: 784000 CPU: 923.12, 0.0287113/step Wall: 923.12, 0.0287113/step, 1.73863 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: 784000 2878.6523 12491.5063 6533.2667 272.2189 -121032.7939 1368.3279 0.0000 0.0000 31596.5236 -65892.2983 307.6822 -65670.1844 -65671.1621 308.7041 38.5070 66.7616 460598.8722 34.4567 34.4720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 784000 PRESSURE: 784050 -154.244 165.388 12.2815 165.388 81.2705 539.903 12.2815 539.903 -1004.95 GPRESSURE: 784050 -100.5 51.5617 -12.6 180.777 -3.59356 545.605 59.8473 395.587 -935.39 PRESSAVG: 784050 90.7913 -8.48937 46.0747 -8.48937 -53.8922 33.9924 46.0747 33.9924 -90.4095 GPRESSAVG: 784050 105.274 -6.35586 60.0926 -4.92386 -60.641 33.7421 32.6326 45.4983 -87.9139 ENERGY: 784050 2863.9432 12446.4186 6502.7130 232.6863 -121026.1515 1308.4575 0.0000 0.0000 31752.4083 -65919.5245 309.2002 -65698.1897 -65694.9024 308.6728 -359.3069 -346.4945 460805.8917 -17.8368 -14.4270 PRESSURE: 784100 201.493 -242.133 210.652 -242.133 -198.693 -136.629 210.652 -136.629 -211.794 GPRESSURE: 784100 49.5654 -221.909 241.873 -164.062 29.4812 -33.3107 126.759 -65.8289 -177.159 PRESSAVG: 784100 -31.2697 34.7501 -140.251 34.7501 66.9948 137.248 -140.251 137.248 63.4173 GPRESSAVG: 784100 -29.5779 32.4646 -137.131 37.6397 64.6669 133.849 -132.136 131.238 63.3175 ENERGY: 784100 2856.9227 12288.4785 6555.6131 273.1043 -121136.2794 1513.8535 0.0000 0.0000 31648.8102 -65999.4971 308.1914 -65782.1728 -65765.8691 308.2120 -69.6646 -32.7043 459924.5687 33.0475 32.8022 PRESSURE: 784150 -78.3471 126.594 212.783 126.594 480.097 -11.0201 212.783 -11.0201 251.12 GPRESSURE: 784150 76.1302 60.2661 195.658 271.996 393.539 -88.0435 65.8129 58.4505 232.283 PRESSAVG: 784150 -4.25917 154.483 -18.974 154.483 28.0524 40.0437 -18.974 40.0437 -57.2085 GPRESSAVG: 784150 -7.41029 162.402 -17.3357 159.151 27.2814 36.0423 -23.8152 52.4309 -60.3486 ENERGY: 784150 2820.2391 12335.8062 6476.7041 274.5298 -121324.9767 1589.8916 0.0000 0.0000 31729.5957 -66098.2102 308.9781 -65877.4954 -65877.3030 307.6722 217.6233 233.9839 460019.1794 -11.1384 -13.4925 PRESSURE: 784200 68.0451 -13.5753 80.1548 -13.5753 -414.811 74.5753 80.1548 74.5753 -271.887 GPRESSURE: 784200 87.3565 -45.4565 167.177 66.5841 -464.393 65.6611 48.6278 151.73 -126.548 PRESSAVG: 784200 -43.2874 -30.7103 66.4632 -30.7103 -26.0667 101.931 66.4632 101.931 -77.4563 GPRESSAVG: 784200 -46.0165 -43.5172 54.4944 -27.8708 -27.9437 101.686 72.6462 86.9944 -70.2029 ENERGY: 784200 2838.0767 12424.0630 6533.6404 251.5260 -120989.6271 1308.5094 0.0000 0.0000 31677.1635 -65956.6480 308.4675 -65734.5357 -65741.8186 307.5229 -206.2177 -167.8615 460142.2608 -48.9368 -48.0544 PRESSURE: 784250 38.8852 25.8644 -222.266 25.8644 -243.716 -354.06 -222.266 -354.06 415.038 GPRESSURE: 784250 24.4455 139.71 -238.047 72.524 -116.9 -419.702 -81.1911 -256.569 374.698 PRESSAVG: 784250 -155.191 98.7986 -89.401 98.7986 32.703 48.6748 -89.401 48.6748 31.594 GPRESSAVG: 784250 -152.423 90.9263 -69.5628 89.416 35.6919 51.7269 -90.4422 59.3482 31.6767 ENERGY: 784250 2892.2622 12302.5567 6520.3771 261.9344 -121293.7608 1593.7352 0.0000 0.0000 31756.3689 -65966.5262 309.2388 -65749.0937 -65737.9474 307.8632 70.0691 94.0813 459907.1596 -30.2980 -28.3514 PRESSURE: 784300 -283.773 161.243 6.98092 161.243 -18.9405 -44.4269 6.98092 -44.4269 -41.5681 GPRESSURE: 784300 -219.725 78.8003 3.67291 283.039 106.747 -131.1 -64.5123 -112.803 -87.8784 PRESSAVG: 784300 105.791 68.2735 -75.2595 68.2735 -12.67 49.1483 -75.2595 49.1483 -6.49951 GPRESSAVG: 784300 100.858 78.5743 -77.8352 80.9712 -1.95834 43.8765 -66.2421 52.6376 -7.46079 ENERGY: 784300 2807.3341 12488.9731 6544.6164 273.7387 -121044.0659 1425.7303 0.0000 0.0000 31610.2816 -65893.3916 307.8162 -65674.0842 -65666.4706 308.2143 -114.7606 -66.9522 459965.0303 28.8737 30.4796 PRESSURE: 784350 -192.472 -22.0596 146.712 -22.0596 375.911 86.6014 146.712 86.6014 121.779 GPRESSURE: 784350 -65.6089 -89.4044 -59.6244 16.0727 247.855 14.8486 59.5159 30.9644 162.142 PRESSAVG: 784350 -253.596 126.73 37.4929 126.73 -15.8063 -32.1807 37.4929 -32.1807 -67.3537 GPRESSAVG: 784350 -250.548 132.639 35.8101 115.717 -20.4592 -26.6543 27.9712 -41.7194 -67.327 ENERGY: 784350 2818.6947 12342.3216 6469.3988 248.0253 -120881.6519 1427.5500 0.0000 0.0000 31640.9786 -65934.6831 308.1151 -65717.0545 -65701.2267 307.6136 101.7395 114.7959 459840.0844 -112.2521 -112.7780 LDB: TIME 941.358 LOAD: AVG 2.64539 MAX 2.79825 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.803896 LDB: TIME 941.36 LOAD: AVG 2.64539 MAX 2.69652 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.803896 PRESSURE: 784400 -8.14554 271.671 -209.891 271.671 -148.098 -54.975 -209.891 -54.975 -135.293 GPRESSURE: 784400 0.487237 221.558 -153.504 265.19 -26.6388 -89.9016 -77.2656 -101.117 -137.401 PRESSAVG: 784400 -71.5763 40.5731 -100.428 40.5731 -83.3212 19.3128 -100.428 19.3128 28.1782 GPRESSAVG: 784400 -65.1753 35.4959 -94.8344 28.3156 -78.3148 22.2499 -102.435 18.2803 17.8845 ENERGY: 784400 2856.4229 12332.1688 6486.9166 252.7707 -121189.2746 1588.3797 0.0000 0.0000 31784.5677 -65888.0481 309.5134 -65663.0388 -65671.9260 308.7319 -97.1788 -54.5176 459080.1822 -42.2398 -41.8685 PRESSURE: 784450 216.462 31.1624 438.689 31.1624 120.373 -40.1787 438.689 -40.1787 424.86 GPRESSURE: 784450 176.644 71.2107 399.197 -6.72493 130.219 -66.8417 337.196 -108.808 498.104 PRESSAVG: 784450 71.1624 -26.3158 42.5195 -26.3158 75.2308 109.677 42.5195 109.677 -59.3014 GPRESSAVG: 784450 65.4703 -24.2538 33.1401 -15.3182 77.0886 105.225 43.9512 117.496 -47.6368 ENERGY: 784450 2835.0431 12473.0288 6521.0085 274.7053 -121152.8745 1600.5807 0.0000 0.0000 31655.3224 -65793.1856 308.2548 -65573.4521 -65565.4407 308.3130 253.8983 268.3224 458435.2287 29.0306 31.6407 PRESSURE: 784500 -233.308 299.884 83.5568 299.884 147.754 291.391 83.5568 291.391 -66.9578 GPRESSURE: 784500 -142.296 188.34 -60.9474 377.885 121.991 162.09 155.432 383.229 -36.1559 PRESSAVG: 784500 -33.7271 73.6254 256.933 73.6254 149.689 -58.0345 256.933 -58.0345 1.56339 GPRESSAVG: 784500 -24.6162 72.3546 251.677 73.9771 154.207 -71.5761 257.009 -50.2258 -4.82638 TIMING: 784500 CPU: 937.494, 0.0287495/step Wall: 937.494, 0.0287495/step, 1.73695 hours remaining, 81404 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 784500 2821.8094 12390.6025 6476.0912 277.8795 -121092.6798 1390.9406 0.0000 0.0000 31804.5015 -65930.8551 309.7075 -65712.7644 -65698.6432 309.0775 -50.8375 -18.8204 459255.6917 39.1752 41.5880 PRESSURE: 784550 -616.21 -11.859 -169.176 -11.859 50.0521 -168.109 -169.176 -168.109 -169.234 GPRESSURE: 784550 -682.853 -3.88005 -83.8318 0.227671 94.2522 -29.7743 -46.0216 -229.197 -50.7034 PRESSAVG: 784550 -47.9666 20.0202 -27.9704 20.0202 -49.9306 38.6662 -27.9704 38.6662 37.443 GPRESSAVG: 784550 -50.7183 12.2004 -19.8123 20.9343 -51.8039 57.5592 -21.8663 25.6081 42.0499 ENERGY: 784550 2845.8192 12380.4464 6559.4225 275.3283 -120721.5852 1316.9563 0.0000 0.0000 31411.4460 -65932.1665 305.8800 -65706.2073 -65726.2674 307.2735 -245.1307 -213.1015 459794.6999 -20.1514 -20.1574 PRESSURE: 784600 171.413 -181.29 52.102 -181.29 92.3927 -46.5544 52.102 -46.5544 -193.104 GPRESSURE: 784600 200.576 -218.461 -47.9249 -181.614 30.3667 -127.192 35.9519 -75.1171 -76.6628 PRESSAVG: 784600 -218.764 -67.4112 -23.3841 -67.4112 48.4279 -4.93801 -23.3841 -4.93801 13.0465 GPRESSAVG: 784600 -216.345 -59.5335 -23.215 -63.7342 43.2592 -12.1595 -21.7106 -0.252201 11.4923 ENERGY: 784600 2799.7387 12441.8219 6520.7966 256.3658 -120960.8074 1368.0622 0.0000 0.0000 31590.5926 -65983.4296 307.6245 -65760.7338 -65768.9953 306.8186 23.5674 51.4267 460095.9985 -52.4299 -53.8644 PRESSURE: 784650 156.489 60.5029 -42.6966 60.5029 251.72 19.2718 -42.6966 19.2718 282.091 GPRESSURE: 784650 199.342 8.29932 25.303 -196.038 308.957 -37.8927 -114.922 59.5495 260.208 PRESSAVG: 784650 -4.93538 8.30911 98.2463 8.30911 -68.8122 -19.2667 98.2463 -19.2667 5.56616 GPRESSAVG: 784650 -7.58157 1.76631 99.2307 -1.34641 -61.2916 -15.2288 91.8246 -19.7757 1.17843 ENERGY: 784650 2901.9806 12324.6075 6431.8775 264.1643 -120798.4160 1328.2139 0.0000 0.0000 31690.6510 -65856.9214 308.5988 -65639.5322 -65632.1623 308.2142 230.1000 256.1687 459760.7407 -22.7271 -22.5649 PRESSURE: 784700 112.434 -253.171 212.547 -253.171 121.629 -16.4803 212.547 -16.4803 -39.2586 GPRESSURE: 784700 195.049 -197.67 231.29 -199.438 30.8281 -44.2412 255.47 -139.277 38.242 PRESSAVG: 784700 141.359 -58.1575 48.8199 -58.1575 -274.191 11.8938 48.8199 11.8938 36.3077 GPRESSAVG: 784700 136.753 -52.0509 63.502 -64.6392 -277.608 15.2443 49.5413 14.91 38.0604 ENERGY: 784700 2846.3030 12311.5344 6517.3604 274.2484 -121056.0612 1511.9735 0.0000 0.0000 31633.4503 -65961.1911 308.0418 -65741.2709 -65741.3914 308.1201 64.9350 88.0398 458989.6915 -32.1749 -34.2648 PRESSURE: 784750 -202.798 -168.205 -7.26747 -168.205 -164.679 211.929 -7.26747 211.929 -571.589 GPRESSURE: 784750 -140.001 -171.321 39.9961 -167.931 -113.117 289.78 15.2278 215.72 -581.629 PRESSAVG: 784750 6.81342 40.4157 -65.8688 40.4157 187.772 70.1928 -65.8688 70.1928 -1.16825 GPRESSAVG: 784750 17.3796 46.147 -72.6968 42.9906 184.827 74.0336 -67.6575 64.5025 -8.738 ENERGY: 784750 2871.6499 12259.0022 6527.7917 264.3266 -120954.3188 1432.0761 0.0000 0.0000 31737.2126 -65862.2596 309.0522 -65642.1006 -65643.2557 308.6733 -313.0217 -278.2493 459474.2585 64.4723 64.4897 PRESSURE: 784800 -28.52 49.1553 128.991 49.1553 -374.103 -79.8449 128.991 -79.8449 -141.02 GPRESSURE: 784800 34.1796 36.7617 185.387 -81.4986 -272.929 -132.676 83.5111 8.01926 -226.261 PRESSAVG: 784800 -236.931 -58.9033 43.2142 -58.9033 2.3362 -43.8935 43.2142 -43.8935 15.2573 GPRESSAVG: 784800 -235.125 -70.719 41.9774 -47.7728 1.9756 -55.242 27.504 -29.678 10.9505 ENERGY: 784800 2890.3390 12315.0433 6551.9385 259.6519 -120754.8781 1210.2233 0.0000 0.0000 31732.3601 -65795.3219 309.0050 -65576.5167 -65574.1489 308.2652 -181.2143 -155.0033 460120.0424 -73.1126 -74.0662 PRESSURE: 784850 -33.6057 31.4048 241.607 31.4048 -161.563 71.6961 241.607 71.6961 -83.4113 GPRESSURE: 784850 7.83686 203.182 137.512 185.082 -145.783 189.025 244.429 74.2861 2.52456 PRESSAVG: 784850 -29.9207 -5.86485 -38.0631 -5.86485 -191.688 74.3883 -38.0631 74.3883 -10.9141 GPRESSAVG: 784850 -18.0521 0.651593 -43.4904 -9.68332 -195.574 76.1396 -26.334 70.9422 -16.3342 ENERGY: 784850 2934.0785 12486.9925 6529.5370 257.4477 -120897.1247 1453.7914 0.0000 0.0000 31517.1798 -65718.0978 306.9096 -65500.0711 -65492.2510 308.8213 -92.8599 -45.1406 460029.8016 -77.5077 -76.6535 PRESSURE: 784900 -286.894 -392.713 128.851 -392.713 -3.14918 106.896 128.851 106.896 -381.085 GPRESSURE: 784900 -296.985 -443.587 148.372 -316.352 -41.0568 129.413 -88.7759 63.4686 -311.435 PRESSAVG: 784900 -148.389 -47.6955 20.9342 -47.6955 -163.189 117.637 20.9342 117.637 -33.13 GPRESSAVG: 784900 -154.794 -52.6091 27.565 -40.8783 -166.945 132.174 16.4698 120.858 -27.9952 ENERGY: 784900 2864.3969 12390.5949 6489.7902 253.3967 -120698.1939 1298.4530 0.0000 0.0000 31738.3538 -65663.2084 309.0633 -65444.8409 -65438.4302 308.4263 -223.7096 -216.4922 460598.2311 -114.9028 -116.5779 PRESSURE: 784950 -171.781 506.306 96.2276 506.306 76.6243 -129.462 96.2276 -129.462 5.26119 GPRESSURE: 784950 -189.832 454.515 -24.9633 474.542 163.024 -86.4395 194.163 -102.88 41.9358 PRESSAVG: 784950 -30.2157 11.0476 -56.7265 11.0476 -37.1964 15.4508 -56.7265 15.4508 -15.352 GPRESSAVG: 784950 -33.7627 19.2694 -63.6155 7.08679 -29.7744 3.12086 -52.7229 14.7337 -11.6687 ENERGY: 784950 2913.6753 12462.5391 6534.5673 271.6653 -120914.7964 1378.0179 0.0000 0.0000 31650.4077 -65703.9237 308.2069 -65478.3967 -65498.0866 308.8652 -29.9651 5.0427 461260.2150 -27.5880 -25.0686 WRITING COORDINATES TO DCD FILE AT STEP 785000 WRITING COORDINATES TO RESTART FILE AT STEP 785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 785000 -31.7358 -151.573 -87.2605 -151.573 -75.3566 -124.347 -87.2605 -124.347 78.8531 GPRESSURE: 785000 44.2843 -187.237 61.1603 -93.5179 34.2553 -59.6002 -145.426 -178.913 3.2162 PRESSAVG: 785000 -127.385 48.7931 -114.816 48.7931 -158.259 28.4003 -114.816 28.4003 -140.885 GPRESSAVG: 785000 -117.93 40.8009 -121.522 45.4793 -163.591 43.2601 -114.985 25.9206 -146.659 TIMING: 785000 CPU: 951.829, 0.0286684/step Wall: 951.829, 0.0286683/step, 1.72806 hours remaining, 81510 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 785000 2892.6966 12290.3496 6520.4294 265.0287 -120823.6827 1504.6461 0.0000 0.0000 31620.6592 -65729.8731 307.9172 -65505.2493 -65523.3519 308.0152 -9.4131 27.2519 460926.9139 -142.1763 -142.7266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 785000 PRESSURE: 785050 133.382 121.351 -24.9473 121.351 24.7307 290.355 -24.9473 290.355 427.285 GPRESSURE: 785050 93.9289 110.226 -87.7888 189.451 181.761 342.313 30.1419 165.521 370.837 PRESSAVG: 785050 63.117 197.964 43.9606 197.964 -119.642 12.3233 43.9606 12.3233 -27.4358 GPRESSAVG: 785050 58.6858 200.536 52.2313 194.938 -118.343 11.9089 46.6202 3.39278 -25.4833 ENERGY: 785050 2824.6017 12389.2000 6470.9290 252.8607 -120830.5702 1468.6220 0.0000 0.0000 31722.4326 -65701.9242 308.9083 -65480.5113 -65483.1455 309.1306 195.1325 215.5090 460152.6139 -27.9869 -28.3801 PRESSURE: 785100 -267.937 -36.9025 59.4853 -36.9025 447.018 -40.7542 59.4853 -40.7542 -376.844 GPRESSURE: 785100 -100.038 15.4798 20.8159 -132.062 287.038 26.1217 133.161 -46.1703 -322.91 PRESSAVG: 785100 -152.651 13.2728 34.3296 13.2728 -68.7639 82.1828 34.3296 82.1828 -2.92289 GPRESSAVG: 785100 -151.832 22.4526 32.3718 14.211 -75.0643 72.0516 29.7225 89.1678 -3.51102 ENERGY: 785100 2877.5453 12344.7833 6504.5416 268.7108 -120783.2761 1282.3884 0.0000 0.0000 31675.0457 -65830.2612 308.4469 -65607.8501 -65616.6125 307.8045 -65.9209 -45.3033 460060.8290 -74.7793 -76.8025 PRESSURE: 785150 -197.453 12.4113 -80.0822 12.4113 -169.978 249.079 -80.0822 249.079 -389.452 GPRESSURE: 785150 -171.577 -54.9851 -38.4142 -112.183 -120.052 378.311 -124.543 209.28 -380.502 PRESSAVG: 785150 -198.829 32.1748 -35.3461 32.1748 82.2268 109.627 -35.3461 109.627 64.9683 GPRESSAVG: 785150 -197.691 16.1266 -32.924 39.899 83.0887 114.135 -29.6965 106.032 64.6373 ENERGY: 785150 2919.8866 12374.0911 6500.8442 250.5718 -120676.8713 1270.3010 0.0000 0.0000 31595.6319 -65765.5448 307.6735 -65539.2906 -65561.8507 308.6364 -252.2942 -224.0435 460248.2830 -17.2112 -16.6550 PRESSURE: 785200 -109.373 24.6391 28.9514 24.6391 -129.562 88.0805 28.9514 88.0805 55.4982 GPRESSURE: 785200 -119.532 -34.6341 -82.4401 97.6343 -73.3525 -22.7401 -22.4477 121.871 103.818 PRESSAVG: 785200 -100.773 -38.4486 -166.157 -38.4486 -190.046 70.572 -166.157 70.572 56.5011 GPRESSAVG: 785200 -105.156 -42.2339 -166.977 -41.8497 -189.464 63.7683 -182.585 75.0231 59.6324 ENERGY: 785200 2879.1010 12266.0201 6504.4578 264.9048 -120664.5050 1279.6755 0.0000 0.0000 31796.4041 -65673.9418 309.6286 -65454.8616 -65452.2063 308.5224 -61.1456 -29.6886 459965.2131 -78.1061 -78.3292 PRESSURE: 785250 -355.783 75.3695 88.7868 75.3695 -21.4756 67.5057 88.7868 67.5057 -676.623 GPRESSURE: 785250 -407.671 -1.84216 127.151 215.916 -15.2303 207.155 41.2928 -94.1106 -611.42 PRESSAVG: 785250 -193.946 -48.2069 -77.1529 -48.2069 25.5729 -31.2636 -77.1529 -31.2636 -52.4484 GPRESSAVG: 785250 -198.161 -36.9011 -78.5393 -60.8576 22.6027 -29.6463 -51.8363 -34.6817 -48.5302 ENERGY: 785250 2824.1496 12284.1075 6522.8145 248.1126 -120629.9661 1247.7675 0.0000 0.0000 31876.1905 -65626.8240 310.4056 -65411.6593 -65391.7644 308.8606 -351.2939 -344.7739 459781.8220 -73.6071 -74.6960 PRESSURE: 785300 -338.55 -100.962 -118.029 -100.962 146.691 289.512 -118.029 289.512 433.004 GPRESSURE: 785300 -196.023 -1.69372 -74.4525 -73.9921 242.128 226.855 -222.116 344.807 335.24 PRESSAVG: 785300 -136.403 -14.9038 50.3209 -14.9038 -98.0928 75.7687 50.3209 75.7687 3.68123 GPRESSAVG: 785300 -130.872 -11.9454 45.0898 -10.5205 -98.9804 76.2121 31.8759 78.4423 -3.23831 ENERGY: 785300 2889.4723 12396.4328 6551.5543 284.0571 -121056.3106 1376.4978 0.0000 0.0000 31827.2877 -65731.0084 309.9294 -65509.8281 -65509.9202 309.2441 80.3816 127.1153 458856.5083 -76.9382 -77.6968 PRESSURE: 785350 -404.874 -43.1635 -393.999 -43.1635 -38.2885 116.885 -393.999 116.885 -544.829 GPRESSURE: 785350 -437.721 -72.54 -464.413 -96.4891 -23.7011 190.218 -418.565 -18.1151 -453.844 PRESSAVG: 785350 -5.9454 -55.021 6.7018 -55.021 70.2765 -72.1241 6.7018 -72.1241 -25.7705 GPRESSAVG: 785350 -13.9074 -54.776 7.8364 -51.1613 73.6929 -76.9183 12.6528 -61.6955 -21.9034 ENERGY: 785350 2952.4906 12430.1876 6502.5539 273.4434 -120729.7244 1205.3327 0.0000 0.0000 31801.5036 -65564.2125 309.6783 -65341.8842 -65344.9666 309.3019 -329.3303 -305.0890 459978.0868 12.8535 12.6274 PRESSURE: 785400 -123.958 51.7223 94.9601 51.7223 135.753 -151.825 94.9601 -151.825 -603.822 GPRESSURE: 785400 -96.578 210.928 140.172 77.0681 154.055 -64.4069 -7.41875 -158.745 -610.642 PRESSAVG: 785400 -16.5492 -120.571 8.42027 -120.571 28.5166 25.0848 8.42027 25.0848 -50.7196 GPRESSAVG: 785400 -16.4552 -131.506 12.4051 -118.783 26.9522 34.6169 -5.04279 19.0046 -47.563 ENERGY: 785400 2824.8557 12424.0299 6558.3972 257.5013 -120829.4222 1383.6895 0.0000 0.0000 31863.8293 -65517.1192 310.2852 -65295.5284 -65294.0529 309.4504 -197.3423 -184.3882 459847.3807 -12.9174 -12.3554 PRESSURE: 785450 210.878 118.158 167.296 118.158 368.254 83.6931 167.296 83.6931 242.108 GPRESSURE: 785450 357.941 -44.2671 144.967 212.127 319.549 21.0823 246.889 -117.564 232.673 PRESSAVG: 785450 80.9163 91.8934 23.4904 91.8934 -6.44411 -57.4436 23.4904 -57.4436 -120.342 GPRESSAVG: 785450 81.2672 97.3088 24.2066 98.8588 2.30368 -63.7693 30.5858 -61.1157 -128.761 ENERGY: 785450 2818.9092 12615.0644 6497.0294 283.7515 -121100.8689 1572.4971 0.0000 0.0000 31897.5282 -65416.0889 310.6134 -65189.0226 -65211.4355 310.2592 273.7466 303.3878 458922.0147 -15.2900 -15.0633 PRESSURE: 785500 30.4552 238.57 48.2392 238.57 -445.38 136.999 48.2392 136.999 156.22 GPRESSURE: 785500 -33.9248 75.2325 9.00912 180.515 -365.95 228.594 38.4999 42.4442 201.46 PRESSAVG: 785500 39.0688 31.1783 16.9177 31.1783 86.3165 8.16329 16.9177 8.16329 54.9012 GPRESSAVG: 785500 44.0824 29.2287 19.9626 16.3473 83.2128 3.03973 20.1334 10.22 55.6126 TIMING: 785500 CPU: 966.217, 0.0287773/step Wall: 966.217, 0.0287773/step, 1.73064 hours remaining, 81392 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 785500 2922.1254 12288.5119 6581.1568 269.6180 -120978.5571 1596.0883 0.0000 0.0000 31891.0362 -65430.0204 310.5501 -65207.7225 -65211.0423 310.7715 -86.2350 -66.1383 458996.3232 60.0955 60.9693 PRESSURE: 785550 -458.788 -353.521 -314.519 -353.521 -448.05 -104.706 -314.519 -104.706 -432.271 GPRESSURE: 785550 -404.699 -278.193 -274.585 -287.055 -378.438 -117.854 -166.911 -44.8631 -477.009 PRESSAVG: 785550 123.429 29.8301 -87.1955 29.8301 36.5681 70.4705 -87.1955 70.4705 15.239 GPRESSAVG: 785550 122.833 36.6892 -85.8001 45.3424 34.532 73.9345 -91.2413 76.4327 15.42 ENERGY: 785550 2941.5112 12409.2690 6485.6923 264.8201 -120705.9592 1232.0525 0.0000 0.0000 31860.7615 -65511.8525 310.2553 -65287.0544 -65298.4169 310.2669 -446.3700 -420.0489 459219.3786 58.4119 57.5951 PRESSURE: 785600 -198.149 -136.043 -149.862 -136.043 328.621 -261.507 -149.862 -261.507 38.2558 GPRESSURE: 785600 -157.314 -168.098 -61.0812 -146.798 327.458 -223.259 -204.218 -168.528 81.5374 PRESSAVG: 785600 -38.3944 97.5068 -39.9366 97.5068 -64.7498 52.2843 -39.9366 52.2843 -55.9861 GPRESSAVG: 785600 -43.7107 97.0182 -41.3969 94.2717 -67.2003 54.3313 -34.941 48.5926 -51.9541 ENERGY: 785600 2955.4797 12363.6469 6502.3594 272.1858 -120866.2971 1361.8699 0.0000 0.0000 31756.8916 -65653.8639 309.2439 -65431.3609 -65436.1092 309.5829 56.2428 83.8937 459091.7989 -53.0434 -54.2884 PRESSURE: 785650 52.6021 228.438 -27.6802 228.438 7.97459 135.234 -27.6802 135.234 -268.614 GPRESSURE: 785650 -34.1987 162.023 -52.328 283.629 107.041 154.907 -79.6688 247.103 -211.422 PRESSAVG: 785650 -35.3744 -5.1429 -183.898 -5.1429 4.65993 64.7671 -183.898 64.7671 -36.4911 GPRESSAVG: 785650 -40.1471 -16.6556 -187.678 -4.5427 7.88743 52.6085 -179.88 69.3174 -36.3362 ENERGY: 785650 2945.1992 12226.7585 6495.6272 257.7430 -120987.9620 1403.1122 0.0000 0.0000 31904.3638 -65755.1580 310.6799 -65536.3118 -65528.3019 309.1915 -69.3458 -46.1931 459060.9823 -22.4019 -22.8653 PRESSURE: 785700 73.3904 -107.86 -153.019 -107.86 91.7493 -258.012 -153.019 -258.012 140.364 GPRESSURE: 785700 78.3623 64.1374 -233.209 -140.86 152.312 -69.1495 -275.625 -292.017 175.539 PRESSAVG: 785700 -63.0004 22.4849 -36.6839 22.4849 194.524 -36.3907 -36.6839 -36.3907 -42.5422 GPRESSAVG: 785700 -64.6892 29.0412 -39.2643 12.9931 191.783 -36.1526 -40.9969 -34.0923 -44.7238 ENERGY: 785700 2930.4614 12312.2335 6477.1766 274.7599 -121019.1935 1495.2568 0.0000 0.0000 31721.9561 -65807.3492 308.9037 -65586.1707 -65587.7225 309.5404 101.8344 135.4046 459163.9762 29.6606 27.4566 PRESSURE: 785750 100.624 -81.4154 -230.82 -81.4154 -21.3345 172.23 -230.82 172.23 163.982 GPRESSURE: 785750 21.2022 -173.236 -210.34 62.7211 14.0393 198.585 -290.705 183.933 251.063 PRESSAVG: 785750 29.4054 48.9985 -70.3209 48.9985 -118.983 -56.1669 -70.3209 -56.1669 -29.2857 GPRESSAVG: 785750 24.7207 56.5407 -66.5783 54.1138 -120.224 -50.4207 -63.9228 -40.0389 -21.7741 ENERGY: 785750 2839.1674 12364.3945 6434.1430 277.1355 -120898.3840 1333.2124 0.0000 0.0000 31890.7011 -65759.6303 310.5469 -65542.9821 -65529.2721 308.6849 81.0902 95.4347 460258.9620 -39.6212 -39.0923 PRESSURE: 785800 369.635 -195.314 98.5365 -195.314 -149.208 -17.2888 98.5365 -17.2888 286.11 GPRESSURE: 785800 480.874 -297.434 163.732 -342.277 -86.6006 -13.4532 38.0649 -55.4107 155.384 PRESSAVG: 785800 40.7276 -8.44841 43.1719 -8.44841 -62.9503 41.2301 43.1719 41.2301 45.8539 GPRESSAVG: 785800 44.5173 -15.0394 49.8806 -15.9963 -59.4219 38.1578 33.6281 33.3465 43.3513 ENERGY: 785800 2879.6786 12405.6463 6489.1826 248.8486 -121283.1900 1776.3936 0.0000 0.0000 31700.3517 -65783.0885 308.6933 -65564.0637 -65560.8956 309.1274 168.8455 183.2192 459803.3211 7.8771 9.4822 PRESSURE: 785850 282.882 -180.025 190.463 -180.025 258.155 -11.7915 190.463 -11.7915 -318.913 GPRESSURE: 785850 248.236 -264.969 160.224 0.95581 256.993 77.14 249.066 13.696 -271.4 PRESSAVG: 785850 94.3004 -85.0171 15.254 -85.0171 116.423 22.8121 15.254 22.8121 64.412 GPRESSAVG: 785850 97.6981 -78.3492 -2.0837 -87.9353 116.939 35.999 27.8368 20.4332 67.5114 ENERGY: 785850 2832.9504 12447.2440 6488.0406 253.1324 -121039.8526 1513.6258 0.0000 0.0000 31678.8965 -65825.9629 308.4844 -65608.3502 -65597.2897 309.1206 74.0411 77.9428 459786.3631 91.7117 94.0496 PRESSURE: 785900 105.284 -360.584 -71.943 -360.584 256.716 14.7482 -71.943 14.7482 205.835 GPRESSURE: 785900 113.339 -165.681 26.3585 -276.289 349.423 198.091 49.2051 -63.3706 166.622 PRESSAVG: 785900 340.448 -4.66733 63.3013 -4.66733 288.961 118.876 63.3013 118.876 45.3617 GPRESSAVG: 785900 341.333 -13.1316 66.4942 9.85967 289.108 108.342 67.0224 116.385 45.2421 ENERGY: 785900 2886.3377 12421.2643 6512.7847 255.4504 -121144.1922 1508.0793 0.0000 0.0000 31827.6535 -65732.6224 309.9329 -65511.2272 -65514.2263 309.9972 189.2784 209.7947 458648.3587 224.9234 225.2279 PRESSURE: 785950 1.71612 71.965 -99.2508 71.965 151.87 -248.412 -99.2508 -248.412 -395.771 GPRESSURE: 785950 127.448 54.0821 -265.468 -58.7968 117.506 -342.782 -151.488 -35.2825 -462.215 PRESSAVG: 785950 200.88 38.9554 -30.9798 38.9554 180.65 94.3866 -30.9798 94.3866 152.002 GPRESSAVG: 785950 204.317 36.6721 -33.1908 34.7502 182.948 103.515 -32.503 97.9782 153.526 ENERGY: 785950 2876.1312 12300.1657 6473.8232 275.2717 -120971.1443 1457.6801 0.0000 0.0000 31985.6214 -65602.4508 311.4712 -65383.7457 -65373.0256 310.6668 -80.7282 -72.4201 459122.8412 177.8442 180.2637 WRITING COORDINATES TO DCD FILE AT STEP 786000 WRITING COORDINATES TO RESTART FILE AT STEP 786000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 786000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 786000 636.126 -31.6553 -69.1353 -31.6553 295.718 -104.941 -69.1353 -104.941 378.253 GPRESSURE: 786000 632.333 97.4707 -66.4995 146.625 458.239 -56.8811 58.3787 -179.258 328.605 PRESSAVG: 786000 71.9464 -13.2059 119.318 -13.2059 50.3406 44.4267 119.318 44.4267 -1.44326 GPRESSAVG: 786000 74.2509 -0.741764 117.229 -18.8864 54.7065 30.1434 125.98 57.3261 -3.09441 TIMING: 786000 CPU: 980.524, 0.0286137/step Wall: 980.524, 0.0286137/step, 1.71682 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: 786000 2869.1285 12479.4365 6534.7622 260.1476 -121056.7971 1622.2607 0.0000 0.0000 31855.3451 -65435.7167 310.2026 -65215.4114 -65209.2157 310.6084 436.6991 473.0588 458673.3276 40.2813 41.9543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 786000 PRESSURE: 786050 202.158 155.158 -161.172 155.158 -213.114 82.8308 -161.172 82.8308 116.426 GPRESSURE: 786050 206.612 -11.3916 -110.316 36.5469 -67.6571 201.512 -284.19 37.8306 133.807 PRESSAVG: 786050 126.466 76.0177 -69.162 76.0177 -71.5117 -2.09801 -69.162 -2.09801 -43.6699 GPRESSAVG: 786050 125.967 63.553 -70.8315 80.0757 -67.4741 1.16503 -70.3118 -15.8946 -42.2094 ENERGY: 786050 2880.4340 12499.6445 6512.8665 240.2205 -120675.2795 1178.4094 0.0000 0.0000 31908.9220 -65454.7826 310.7243 -65229.6104 -65241.5974 310.1950 35.1569 90.9209 459476.0540 3.7616 5.4278 PRESSURE: 786100 -29.8428 163.896 146.533 163.896 250.321 -26.9598 146.533 -26.9598 -104.62 GPRESSURE: 786100 -58.0771 29.3597 47.8998 361.203 265.387 120.538 97.3298 -5.90577 -103.39 PRESSAVG: 786100 11.6039 85.016 -100.038 85.016 67.6109 -46.2764 -100.038 -46.2764 52.6025 GPRESSAVG: 786100 13.243 80.8037 -97.258 89.3063 63.1897 -47.5302 -108.858 -52.6772 57.9181 ENERGY: 786100 2949.4752 12493.5908 6504.5175 278.9546 -120963.0013 1436.0981 0.0000 0.0000 31793.0552 -65507.3099 309.5960 -65289.0106 -65272.4242 310.3186 38.6194 34.6398 459194.9135 43.9391 44.7836 PRESSURE: 786150 187.962 -339.644 -49.409 -339.644 -273.959 78.7354 -49.409 78.7354 435.938 GPRESSURE: 786150 223.797 -227.597 -150.251 -492.38 -311.913 183.424 -24.4992 133.964 473.861 PRESSAVG: 786150 114.17 -94.712 17.0872 -94.712 -44.489 45.1274 17.0872 45.1274 -51.2821 GPRESSAVG: 786150 112.347 -95.9113 8.45733 -100.837 -45.9681 38.7651 32.8054 60.0135 -52.31 ENERGY: 786150 2885.4285 12381.6372 6531.8364 270.8295 -120878.7880 1474.1185 0.0000 0.0000 31856.0032 -65478.9347 310.2090 -65256.6227 -65257.1806 309.9319 116.6470 128.5818 458892.5941 6.1330 4.6895 PRESSURE: 786200 389.17 139.561 180.698 139.561 116.015 266.515 180.698 266.515 687.982 GPRESSURE: 786200 328.003 81.3013 117.275 42.0101 282.101 253.855 115.166 213.433 697.469 PRESSAVG: 786200 47.5462 -81.6124 137.207 -81.6124 5.50556 203.32 137.207 203.32 75.175 GPRESSAVG: 786200 59.4012 -79.1342 143.646 -77.161 14.2333 191.821 124.076 201.089 63.5989 ENERGY: 786200 2759.9262 12369.3078 6478.1064 250.5841 -120818.9431 1509.2988 0.0000 0.0000 32019.3567 -65432.3631 311.7997 -65209.2548 -65210.4250 310.7767 397.7225 435.8575 458693.3293 42.7423 45.7445 PRESSURE: 786250 -496.551 25.8172 -151.215 25.8172 -228.095 -210.48 -151.215 -210.48 -514.113 GPRESSURE: 786250 -456.092 -72.624 -207.91 23.6736 -307.384 -224.699 -64.1513 -313.204 -411.781 PRESSAVG: 786250 -69.7467 -31.8027 168.088 -31.8027 -28.2442 -11.7901 168.088 -11.7901 47.9038 GPRESSAVG: 786250 -72.9115 -24.5008 168.665 -39.7322 -25.8069 -9.36466 181.657 -25.4941 53.2493 ENERGY: 786250 2867.2602 12353.0489 6537.4105 279.5104 -120682.2404 1278.8538 0.0000 0.0000 31919.1958 -65446.9608 310.8244 -65224.6808 -65221.6954 310.7109 -412.9197 -391.7524 459584.2171 -16.6957 -15.1563 PRESSURE: 786300 -27.6434 -103.914 -56.1855 -103.914 -427.895 -128.216 -56.1855 -128.216 -90.1624 GPRESSURE: 786300 -53.2327 -39.1095 -314.862 -96.0944 -327.846 -21.5826 -117.599 -59.9572 -82.3603 PRESSAVG: 786300 -68.0379 67.4605 -14.974 67.4605 -142.94 53.0946 -14.974 53.0946 -77.4894 GPRESSAVG: 786300 -65.7579 68.801 -22.5161 69.4896 -150.654 51.8737 -13.2896 61.8591 -68.76 ENERGY: 786300 2866.1169 12442.8826 6527.5192 275.4773 -120395.2430 1028.6317 0.0000 0.0000 31787.8258 -65466.7895 309.5451 -65244.3321 -65243.7717 310.2543 -181.9004 -154.4796 460557.9418 -96.1559 -95.0574 PRESSURE: 786350 306.022 340.386 -162.779 340.386 -420.214 -28.1529 -162.779 -28.1529 136.546 GPRESSURE: 786350 302.22 179.447 -28.3392 246.054 -256.986 -1.6532 -125.545 -115.184 67.0372 PRESSAVG: 786350 -167.362 -69.4679 -35.1216 -69.4679 -237.909 -82.6057 -35.1216 -82.6057 -46.7449 GPRESSAVG: 786350 -165.34 -80.2984 -19.419 -60.432 -224.35 -79.8796 -43.5174 -80.6656 -54.718 ENERGY: 786350 2938.9605 12443.7337 6549.4542 257.5897 -120518.6131 1178.6771 0.0000 0.0000 31752.2416 -65397.9563 309.1986 -65178.2724 -65169.9375 309.8437 7.4512 37.4238 459727.3592 -150.6719 -148.1359 PRESSURE: 786400 -126.699 -282.057 42.6314 -282.057 -75.8314 -151.75 42.6314 -151.75 171.901 GPRESSURE: 786400 -93.9363 -268.555 -48.4723 -240.17 -100.417 3.07684 51.6283 -225.57 240.649 PRESSAVG: 786400 53.7143 -34.4317 32.0739 -34.4317 -144.847 -44.5497 32.0739 -44.5497 39.464 GPRESSAVG: 786400 60.9903 -32.5638 30.5472 -31.7931 -153.314 -50.4614 43.3957 -47.2032 47.1001 ENERGY: 786400 2874.0723 12579.7698 6451.6880 267.8484 -121124.1322 1422.3735 0.0000 0.0000 32089.7789 -65438.6012 312.4855 -65215.5739 -65217.8632 311.0572 -10.2097 15.4320 458926.9364 -17.2227 -15.0747 PRESSURE: 786450 55.9013 -76.466 -153.155 -76.466 -322.475 116.574 -153.155 116.574 59.3622 GPRESSURE: 786450 -27.5824 71.1885 -203.561 -198.202 -222.6 62.9836 -205.061 2.33891 73.716 PRESSAVG: 786450 193.889 -216.977 -63.6881 -216.977 28.5173 142.427 -63.6881 142.427 89.1941 GPRESSAVG: 786450 188.837 -203.823 -67.8543 -222.666 23.4757 137.264 -76.3513 143.714 92.7477 ENERGY: 786450 2925.8783 12518.5452 6596.3344 258.8969 -121132.6587 1444.5822 0.0000 0.0000 31901.2252 -65487.1965 310.6494 -65263.1963 -65267.2678 310.7067 -69.0704 -58.8222 459015.8789 103.8667 101.6868 PRESSURE: 786500 -204.268 -260.553 205.174 -260.553 -273.641 76.9395 205.174 76.9395 -768.892 GPRESSURE: 786500 -78.4436 -349.171 244.588 -304.718 -237.195 -11.2791 160.145 122.775 -828.871 PRESSAVG: 786500 11.9533 92.55 18.9862 92.55 -103.299 -15.924 18.9862 -15.924 -43.825 GPRESSAVG: 786500 17.3976 88.2741 33.2342 99.0521 -94.428 -11.1397 26.1993 -3.87929 -54.8504 TIMING: 786500 CPU: 994.867, 0.028686/step Wall: 994.867, 0.028686/step, 1.71718 hours remaining, 81339 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 786500 2938.4635 12432.1198 6562.2416 258.9504 -121088.0045 1388.4028 0.0000 0.0000 32032.9403 -65474.8862 311.9320 -65253.7760 -65249.9097 311.2378 -415.6001 -381.5032 459510.0740 -45.0568 -43.9603 PRESSURE: 786550 452.472 -38.9557 -204.877 -38.9557 241.144 -201.824 -204.877 -201.824 511.078 GPRESSURE: 786550 503.955 -163.682 -147.737 6.59655 235.531 -277.418 -159.266 -221.589 538.301 PRESSAVG: 786550 139.554 73.1747 -58.762 73.1747 26.584 -26.0016 -58.762 -26.0016 -51.4922 GPRESSAVG: 786550 139.9 63.4686 -65.3449 71.4467 14.3104 -31.7336 -62.15 -34.8602 -43.5636 ENERGY: 786550 2882.4858 12588.0571 6527.5314 261.2104 -121370.8144 1730.9997 0.0000 0.0000 31988.6073 -65391.9226 311.5003 -65170.9323 -65165.2825 311.0606 401.5646 425.9291 458198.1701 38.2153 36.8823 PRESSURE: 786600 12.342 138.108 -101.272 138.108 258.056 103.375 -101.272 103.375 -370.051 GPRESSURE: 786600 30.8513 207.086 -83.1697 165.773 308.576 -83.7755 -71.3873 195.779 -334.022 PRESSAVG: 786600 72.1054 -52.2656 -11.3393 -52.2656 116.609 110.738 -11.3393 110.738 18.7696 GPRESSAVG: 786600 64.9158 -52.6915 -9.70107 -50.7811 124.057 104.22 -3.45047 103.954 23.0045 ENERGY: 786600 2929.2333 12558.8969 6534.4404 255.6073 -121030.8251 1557.9779 0.0000 0.0000 31856.1324 -65338.5369 310.2102 -65119.6931 -65106.3651 311.6629 -33.2176 1.8017 459159.7086 69.1615 70.6592 PRESSURE: 786650 -192.185 304.237 69.5609 304.237 -111.753 251.547 69.5609 251.547 111.285 GPRESSURE: 786650 -140.01 293.046 -48.9463 402.808 -20.9308 325.341 217.19 324.999 53.4613 PRESSAVG: 786650 134.581 37.6736 -53.9479 37.6736 66.2362 -12.6557 -53.9479 -12.6557 -29.1035 GPRESSAVG: 786650 139.479 46.0668 -50.8017 41.331 71.9452 -4.70695 -52.449 -0.578634 -34.3771 ENERGY: 786650 2897.0071 12601.9211 6519.2139 271.0527 -121150.4229 1647.0605 0.0000 0.0000 31821.3764 -65392.7912 309.8718 -65166.4270 -65182.7263 310.9459 -64.2173 -35.8264 459635.6264 57.2379 59.0158 PRESSURE: 786700 -257.768 -63.233 64.6677 -63.233 380.606 128.082 64.6677 128.082 -118.525 GPRESSURE: 786700 -262.781 -64.4678 132.648 -98.9367 441.77 133.763 -45.1441 47.9022 -105.574 PRESSAVG: 786700 -156.811 42.069 40.2849 42.069 -7.78049 -54.2411 40.2849 -54.2411 -59.71 GPRESSAVG: 786700 -157.169 35.821 45.6642 43.5941 -19.9058 -64.8861 28.4485 -59.9395 -50.8101 ENERGY: 786700 2846.6520 12483.9735 6556.0690 273.6101 -120904.5853 1535.0891 0.0000 0.0000 31760.7623 -65448.4294 309.2815 -65227.6722 -65220.9952 310.5044 1.4376 24.4718 459974.0638 -74.7671 -75.9618 PRESSURE: 786750 -345.035 -101.629 -61.4653 -101.629 -256.96 214.408 -61.4653 214.408 -24.0579 GPRESSURE: 786750 -213.273 -144.948 -123.141 -172.557 -209.565 121.365 72.0977 428.102 -141.473 PRESSAVG: 786750 -45.4703 42.1069 -13.6921 42.1069 41.2225 150.198 -13.6921 150.198 75.0363 GPRESSAVG: 786750 -52.3833 38.7776 -19.4512 50.616 50.1536 144.438 -0.240426 153.337 64.8313 ENERGY: 786750 2884.3325 12513.2498 6584.7164 262.6572 -121067.8286 1330.7668 0.0000 0.0000 31920.7128 -65571.3931 310.8391 -65352.8027 -65336.1109 310.3761 -208.6842 -188.1038 459617.9831 23.5962 20.8672 PRESSURE: 786800 -402.62 83.5163 117.995 83.5163 73.4742 -233.851 117.995 -233.851 -210.244 GPRESSURE: 786800 -330.902 120.332 85.1193 38.5535 63.5756 -338.421 30.9392 -79.4089 -218.453 PRESSAVG: 786800 -63.1544 -13.9612 10.7835 -13.9612 -86.4047 -10.0275 10.7835 -10.0275 25.2406 GPRESSAVG: 786800 -52.9926 -2.15333 11.2915 -20.3476 -97.5984 -0.818754 5.74329 -10.6095 23.0073 ENERGY: 786800 2828.3034 12405.7651 6527.7443 258.1230 -120993.9892 1482.9750 0.0000 0.0000 31866.4708 -65624.6076 310.3109 -65400.3454 -65408.3622 310.0840 -179.7965 -161.9263 459555.7330 -41.4395 -42.5279 PRESSURE: 786850 -31.3575 -76.1311 52.2981 -76.1311 -169.018 -7.55114 52.2981 -7.55114 -293.946 GPRESSURE: 786850 0.208106 3.9614 119.079 -132.697 -123.28 36.4666 81.4183 126.705 -232.945 PRESSAVG: 786850 -146.36 -12.3448 72.631 -12.3448 -62.7918 -41.1508 72.631 -41.1508 34.1407 GPRESSAVG: 786850 -152.032 -21.5444 78.2433 -16.4773 -56.4086 -30.7025 74.5942 -44.3617 37.647 ENERGY: 786850 2989.6182 12542.7723 6513.3293 278.7428 -120775.7773 1199.2558 0.0000 0.0000 31489.2359 -65762.8230 306.6375 -65541.1762 -65541.8253 309.3923 -164.7738 -118.6723 460027.6701 -58.3370 -56.9311 PRESSURE: 786900 166.189 -334.174 -15.7282 -334.174 210.985 -130.385 -15.7282 -130.385 -116.217 GPRESSURE: 786900 135.812 -186.589 88.1598 -324.884 289.423 -132.149 -35.7009 -177.876 -111.645 PRESSAVG: 786900 46.6427 -39.7435 -35.5648 -39.7435 83.5665 48.0755 -35.5648 48.0755 73.7017 GPRESSAVG: 786900 49.7489 -39.0885 -36.2015 -34.2951 83.5038 35.2285 -29.7359 55.2187 71.3205 ENERGY: 786900 2813.7370 12496.2217 6577.2747 295.2114 -120939.6491 1197.2217 0.0000 0.0000 31723.4110 -65836.5716 308.9178 -65613.6178 -65620.3543 308.2952 86.9857 104.5303 459801.7655 67.9703 68.1911 PRESSURE: 786950 178.762 -86.9178 70.995 -86.9178 -358.242 -397.107 70.995 -397.107 -155.13 GPRESSURE: 786950 220.412 -263.36 88.399 14.02 -317.666 -317.444 116.283 -177.685 -154.06 PRESSAVG: 786950 -23.312 57.6194 53.2606 57.6194 -11.7294 -82.51 53.2606 -82.51 78.1537 GPRESSAVG: 786950 -17.1542 57.3156 46.9699 75.3569 -10.097 -78.2397 48.7676 -80.8737 76.1214 ENERGY: 786950 2915.4940 12426.8994 6581.8663 263.1706 -121242.3311 1349.3151 0.0000 0.0000 31801.6826 -65903.9031 309.6800 -65684.6880 -65674.1957 308.6348 -111.5369 -83.7713 459089.4222 14.3708 16.2900 WRITING COORDINATES TO DCD FILE AT STEP 787000 WRITING COORDINATES TO RESTART FILE AT STEP 787000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 787000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 787000 -411.754 225.973 205.524 225.973 114.756 -20.1828 205.524 -20.1828 413.215 GPRESSURE: 787000 -377.849 243.092 117.9 38.3936 201.003 -119.058 156.9 -79.4368 376.706 PRESSAVG: 787000 -233.15 -126.286 -37.9945 -126.286 26.6 -21.9841 -37.9945 -21.9841 -21.8065 GPRESSAVG: 787000 -229.992 -134.099 -35.1313 -137.651 17.5466 -20.0687 -42.607 -31.0965 -19.3723 TIMING: 787000 CPU: 1009.28, 0.0288273/step Wall: 1009.28, 0.0288273/step, 1.72163 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: 787000 2796.3627 12514.0899 6551.5435 268.6516 -120998.1734 1271.9557 0.0000 0.0000 31816.0010 -65779.5689 309.8195 -65558.6741 -65558.5715 308.2550 38.7391 66.6201 459416.8621 -76.1187 -77.2726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 787000 PRESSURE: 787050 167.564 -58.5929 209.928 -58.5929 -691.654 160.764 209.928 160.764 -242.567 GPRESSURE: 787050 103.796 48.0736 200.367 -16.0516 -564.231 110.999 221.666 336.506 -195.01 PRESSAVG: 787050 59.286 88.2345 74.6885 88.2345 -40.8682 -73.5306 74.6885 -73.5306 8.28908 GPRESSAVG: 787050 53.6006 85.1711 61.9779 83.2873 -30.6237 -76.9088 76.6403 -78.244 -3.1684 ENERGY: 787050 2882.1980 12415.9623 6438.4828 270.8733 -120757.6620 1260.7466 0.0000 0.0000 31659.5223 -65829.8766 308.2957 -65609.2151 -65608.8988 308.7322 -255.5524 -218.4818 459973.5829 8.9023 6.6028 PRESSURE: 787100 -170.26 50.5206 -84.6371 50.5206 -4.21692 195.907 -84.6371 195.907 265.943 GPRESSURE: 787100 -33.3123 29.9917 -61.4348 46.071 -68.6851 160.121 -27.11 378.631 258.214 PRESSAVG: 787100 -70.999 -72.6224 -7.3292 -72.6224 -9.53528 -34.7751 -7.3292 -34.7751 2.03018 GPRESSAVG: 787100 -69.2442 -72.2808 -3.89775 -63.9776 -12.8085 -40.5636 -3.51247 -27.2192 5.65001 ENERGY: 787100 2887.7948 12451.3807 6527.3202 266.8011 -121140.0894 1500.4065 0.0000 0.0000 31676.2202 -65830.1660 308.4583 -65607.7679 -65612.1905 308.9038 30.4885 52.0720 459369.0201 -26.1680 -25.4676 PRESSURE: 787150 226.309 -19.1392 22.3919 -19.1392 68.9285 197.027 22.3919 197.027 451.41 GPRESSURE: 787150 248.984 -1.26974 28.2295 -154.507 93.5151 220.347 -159.279 172.375 445.451 PRESSAVG: 787150 82.6106 -38.8489 72.0801 -38.8489 -83.3749 67.2296 72.0801 67.2296 53.6206 GPRESSAVG: 787150 85.9174 -27.4979 79.204 -46.85 -81.7132 73.9802 79.9746 53.9772 56.791 ENERGY: 787150 2864.9482 12447.6752 6495.3200 276.8762 -121077.0625 1667.4077 0.0000 0.0000 31612.4184 -65712.4167 307.8370 -65488.3644 -65499.9018 308.4246 248.8825 262.6503 459544.1234 17.6188 20.3318 PRESSURE: 787200 292.884 199.891 -305.852 199.891 -343.558 309.786 -305.852 309.786 -6.96612 GPRESSURE: 787200 229.637 171.583 -422.136 326.452 -267.749 233.473 -235.141 229.612 72.2448 PRESSAVG: 787200 155.137 -92.7269 33.9556 -92.7269 -23.0552 65.2373 33.9556 65.2373 -33.6973 GPRESSAVG: 787200 150.336 -93.5728 25.768 -103.037 -20.4736 55.9804 24.4565 69.485 -30.3121 ENERGY: 787200 2860.3098 12461.7798 6518.6036 269.2990 -120898.6693 1362.3312 0.0000 0.0000 31843.0357 -65583.3102 310.0827 -65356.9023 -65375.0644 309.4538 -19.2132 11.3775 460486.1837 32.7949 33.1833 PRESSURE: 787250 -376.39 33.0814 126.047 33.0814 109.476 128.212 126.047 128.212 -150.057 GPRESSURE: 787250 -356.746 85.4679 67.9579 99.6568 98.7535 128.627 -35.7342 55.8123 -127.313 PRESSAVG: 787250 1.27804 15.6629 88.8525 15.6629 -104.059 51.875 88.8525 51.875 -82.1481 GPRESSAVG: 787250 -2.0262 22.4341 92.8578 12.2893 -108.506 54.2453 84.2823 46.8944 -78.0633 ENERGY: 787250 2943.2599 12514.7903 6516.6583 255.7025 -120709.5451 1311.1484 0.0000 0.0000 31758.8171 -65409.1687 309.2626 -65186.4876 -65188.1349 309.8268 -138.9904 -128.4352 460312.3232 -61.6430 -62.8652 PRESSURE: 787300 -287.003 -389.599 7.44872 -389.599 -605.207 -118.327 7.44872 -118.327 -268.136 GPRESSURE: 787300 -198.409 -284.586 117.31 -523.114 -647.789 -32.788 28.6703 -35.7162 -296.919 PRESSAVG: 787300 -30.9714 79.0589 -114.992 79.0589 -66.0344 126.574 -114.992 126.574 -159.828 GPRESSAVG: 787300 -25.4293 77.166 -110.03 83.9374 -64.0928 117.972 -114.117 136.139 -162.347 ENERGY: 787300 2938.9623 12535.0124 6520.9307 282.6526 -120719.3504 1317.9977 0.0000 0.0000 31713.8910 -65409.9038 308.8251 -65188.6508 -65185.1035 309.8293 -386.7818 -381.0390 460074.2435 -85.6111 -83.9563 PRESSURE: 787350 157.859 36.3993 48.8948 36.3993 112.32 46.6088 48.8948 46.6088 257.639 GPRESSURE: 787350 133.809 31.3952 143.459 -0.875445 199.953 104.025 53.913 -40.9387 231.736 PRESSAVG: 787350 24.4543 -54.2405 38.5063 -54.2405 184.982 -78.0507 38.5063 -78.0507 70.0908 GPRESSAVG: 787350 19.5064 -67.4184 37.0241 -39.9033 188.393 -76.9612 41.9259 -75.239 63.2927 ENERGY: 787350 2971.1790 12409.9400 6469.2000 273.5908 -120891.3768 1529.0717 0.0000 0.0000 31856.8146 -65381.5806 310.2169 -65158.6070 -65160.2372 310.4276 175.9392 188.4996 459919.3432 93.1756 90.3973 PRESSURE: 787400 -428.489 -100.816 -154.045 -100.816 -183.111 -122.548 -154.045 -122.548 -584.222 GPRESSURE: 787400 -333.894 -221.185 -20.9869 4.39744 -141.311 -111.635 -261.376 -112.932 -673.994 PRESSAVG: 787400 -78.1769 17.6479 -54.002 17.6479 239.89 -21.7379 -54.002 -21.7379 -60.529 GPRESSAVG: 787400 -74.8823 26.7585 -53.9851 6.65448 237.564 -26.0186 -60.3114 -25.4171 -57.1821 ENERGY: 787400 2885.4873 12396.5232 6480.3266 254.0410 -120640.4687 1378.1382 0.0000 0.0000 31862.5631 -65383.3894 310.2729 -65163.4578 -65157.5185 310.6590 -398.6073 -383.0664 461164.1154 33.7279 35.1667 PRESSURE: 787450 283.877 -192.628 -224.555 -192.628 92.0667 176.216 -224.555 176.216 -462.159 GPRESSURE: 787450 218.618 -69.0007 -93.0104 -159.635 179.201 109.491 -182.441 160.599 -383.039 PRESSAVG: 787450 -10.9748 -16.2976 -10.0655 -16.2976 174.651 149.171 -10.0655 149.171 -33.1567 GPRESSAVG: 787450 -6.36831 -16.0133 -23.4338 -11.2401 169.196 151.398 -5.86111 140.516 -26.1125 ENERGY: 787450 2874.2356 12449.0155 6526.1643 273.0532 -120703.7660 1415.3991 0.0000 0.0000 31846.9980 -65318.9002 310.1213 -65096.5366 -65100.8483 310.2041 -28.7386 4.9269 460380.4351 43.5066 45.5716 PRESSURE: 787500 145.625 -46.1942 68.4826 -46.1942 -234.14 -157.627 68.4826 -157.627 -659.819 GPRESSURE: 787500 47.6838 -234.759 128.309 -45.8674 -198.413 -169.893 32.0394 -289.629 -541.326 PRESSAVG: 787500 -75.8271 -39.0778 -119.09 -39.0778 -207.899 -52.5069 -119.09 -52.5069 -124.368 GPRESSAVG: 787500 -76.6963 -42.3599 -108.955 -42.951 -198.371 -45.3281 -119.324 -49.0209 -131.181 TIMING: 787500 CPU: 1023.63, 0.0286943/step Wall: 1023.63, 0.0286943/step, 1.7097 hours remaining, 81377 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 787500 2798.5736 12492.6491 6527.1072 264.4337 -120416.0870 1259.3016 0.0000 0.0000 31748.3206 -65325.7012 309.1604 -65107.8425 -65095.9760 310.3390 -249.4445 -230.6849 461048.8189 -136.0313 -135.4162 PRESSURE: 787550 265.341 125.159 -66.7867 125.159 -117.998 -104.508 -66.7867 -104.508 -411.202 GPRESSURE: 787550 311.371 165.243 -153.738 4.06168 -217.437 -212.104 -70.5699 -81.9388 -318.574 PRESSAVG: 787550 -100.346 -106.018 -5.02162 -106.018 -53.393 -44.9911 -5.02162 -44.9911 -25.9923 GPRESSAVG: 787550 -102.407 -102.22 -3.21414 -110.485 -62.6457 -55.3669 -2.23284 -43.2172 -11.9547 ENERGY: 787550 2902.5546 12427.1455 6526.2040 256.8347 -120560.9013 1404.4794 0.0000 0.0000 31752.3834 -65291.2997 309.2000 -65067.4672 -65076.5966 309.9278 -87.9530 -74.8803 460502.1935 -59.9106 -59.0026 PRESSURE: 787600 -203.883 -30.6922 -28.6345 -30.6922 -61.701 -312.477 -28.6345 -312.477 143.736 GPRESSURE: 787600 -52.9385 24.27 172.089 -5.18829 33.2213 -341.122 77.5289 -212.278 23.8932 PRESSAVG: 787600 146.611 -51.2025 -61.5874 -51.2025 118.307 21.3968 -61.5874 21.3968 69.2317 GPRESSAVG: 787600 151.504 -60.0839 -62.6547 -55.7253 122.19 16.6944 -61.8432 31.2513 63.3867 ENERGY: 787600 2958.8623 12468.4895 6517.6110 254.1229 -120840.6435 1456.9665 0.0000 0.0000 31863.0616 -65321.5297 310.2777 -65102.0157 -65093.9922 310.3316 -40.6160 1.3920 460022.6618 111.3833 112.3602 PRESSURE: 787650 15.3536 299.552 271.041 299.552 -298.964 -207.627 271.041 -207.627 -461.582 GPRESSURE: 787650 33.3036 274.155 195.698 333.911 -301.665 -59.5815 278.499 -140.854 -376.266 PRESSAVG: 787650 -71.2967 12.0785 153.177 12.0785 -45.7664 -45.3211 153.177 -45.3211 18.5326 GPRESSAVG: 787650 -68.5333 16.5931 155.652 10.1137 -41.2188 -32.0654 160.645 -59.7724 10.1066 ENERGY: 787650 2877.2702 12335.7930 6528.6852 254.7518 -120554.6277 1333.6426 0.0000 0.0000 31772.4014 -65452.0835 309.3949 -65232.4769 -65225.0456 309.6166 -248.3973 -214.8756 459860.0331 -32.8435 -33.2152 PRESSURE: 787700 -4.39104 -304.757 204.243 -304.757 -44.1095 -5.87601 204.243 -5.87601 282.44 GPRESSURE: 787700 91.0237 -238.35 42.8268 -390.198 -56.0042 -57.4133 79.3996 -36.1538 258.741 PRESSAVG: 787700 98.5896 0.196983 -68.1851 0.196983 -43.8129 60.493 -68.1851 60.493 -19.7648 GPRESSAVG: 787700 93.1462 5.58405 -69.3271 -4.83502 -41.108 54.374 -86.9453 56.4753 -14.658 ENERGY: 787700 2905.1358 12318.3880 6452.0510 251.1322 -120700.5708 1434.7859 0.0000 0.0000 31792.5483 -65546.5296 309.5911 -65325.9872 -65324.8391 310.3198 77.9798 97.9203 459582.6764 11.6706 12.4600 PRESSURE: 787750 111.956 -136.671 -12.5778 -136.671 -202.284 436.188 -12.5778 436.188 -47.3496 GPRESSURE: 787750 146.697 -75.1359 1.02696 -86.2253 -216.287 422.155 169.809 304.033 -55.0076 PRESSAVG: 787750 152.204 -59.8858 45.9271 -59.8858 45.665 -51.8474 45.9271 -51.8474 105.693 GPRESSAVG: 787750 148.282 -65.2985 40.0235 -51.8089 52.3185 -50.351 60.8097 -58.4161 107.723 ENERGY: 787750 2866.3795 12412.2913 6489.4813 256.9393 -120420.0302 1104.6897 0.0000 0.0000 31759.9862 -65530.2630 309.2740 -65309.4675 -65309.9166 309.0684 -45.8927 -41.5324 459962.0958 101.1871 102.7746 PRESSURE: 787800 -61.0578 -7.68516 -39.8413 -7.68516 374.567 -49.9684 -39.8413 -49.9684 175.694 GPRESSURE: 787800 -33.2839 118.02 -62.324 -26.818 433.608 12.1483 -183.076 32.7407 168.908 PRESSAVG: 787800 -80.3097 6.95867 53.3078 6.95867 -174.038 96.6485 53.3078 96.6485 2.58627 GPRESSAVG: 787800 -77.8285 4.86307 55.7355 10.5541 -181.569 98.0676 51.908 104.158 4.96316 ENERGY: 787800 2821.0747 12424.0893 6538.6752 277.5105 -120662.3866 1319.7139 0.0000 0.0000 31762.4422 -65518.8809 309.2979 -65302.6934 -65283.7168 309.6630 163.0674 189.7443 460575.5276 -83.9206 -84.8115 PRESSURE: 787850 90.7891 9.76308 252.152 9.76308 4.92558 31.9118 252.152 31.9118 65.9023 GPRESSURE: 787850 212.522 69.0074 247.214 123.587 -48.5261 80.28 185.679 133.031 64.5132 PRESSAVG: 787850 -36.4409 137.549 130.616 137.549 0.810482 124.723 130.616 124.723 33.9631 GPRESSAVG: 787850 -35.521 124.707 135.298 126.318 -0.546041 130.005 120.384 123.613 37.0804 ENERGY: 787850 2865.4632 12331.5577 6502.4530 277.5161 -120648.2732 1277.0145 0.0000 0.0000 31895.7331 -65498.5357 310.5959 -65274.5379 -65285.7207 309.7384 53.8723 76.1698 460448.9679 -0.5558 0.3378 PRESSURE: 787900 104.91 325.339 -242.582 325.339 -507.75 185.965 -242.582 185.965 746.996 GPRESSURE: 787900 90.6857 242.875 -229.687 297.039 -352.899 47.4676 -237.383 278.002 676.79 PRESSAVG: 787900 -52.1003 -50.6475 21.509 -50.6475 -254.545 38.097 21.509 38.097 3.69938 GPRESSAVG: 787900 -57.9291 -45.9525 17.8103 -43.0558 -241.545 23.6632 18.9879 50.7219 -5.76432 ENERGY: 787900 2891.8289 12387.0945 6503.2909 275.7875 -120524.6557 1296.4187 0.0000 0.0000 31708.8174 -65461.4178 308.7757 -65243.2768 -65236.5312 309.6140 114.7187 138.1922 460788.6079 -100.9818 -101.7461 PRESSURE: 787950 -516.328 -15.7974 -320.378 -15.7974 -504.75 86.5237 -320.378 86.5237 -630.556 GPRESSURE: 787950 -388.566 -181.371 -272.362 -28.8248 -600.927 -26.6591 -357.046 -16.3786 -590.143 PRESSAVG: 787950 -99.395 49.4002 -12.219 49.4002 -324.037 34.9307 -12.219 34.9307 -103.919 GPRESSAVG: 787950 -101.089 49.987 -9.08983 50.5256 -329.203 39.7961 -11.6638 21.8685 -100.358 ENERGY: 787950 2899.7230 12425.1560 6513.9593 260.6950 -120270.8957 1032.2039 0.0000 0.0000 31664.6559 -65474.5026 308.3457 -65254.2171 -65253.7057 309.1297 -550.5445 -526.5454 461462.7139 -175.7837 -176.8833 WRITING COORDINATES TO DCD FILE AT STEP 788000 WRITING COORDINATES TO RESTART FILE AT STEP 788000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 788000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 788000 454.272 92.4759 160.83 92.4759 -151.835 276.319 160.83 276.319 -188.752 GPRESSURE: 788000 430.498 15.1209 146.827 90.1907 -58.4942 309.499 157.969 373.07 -154.036 PRESSAVG: 788000 -167.224 20.1902 14.1919 20.1902 -78.5292 -115.882 14.1919 -115.882 65.7195 GPRESSAVG: 788000 -162.324 16.4504 19.7018 17.6973 -89.2801 -111.094 11.9858 -113.565 67.7412 TIMING: 788000 CPU: 1038.02, 0.0287786/step Wall: 1038.02, 0.0287786/step, 1.71073 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: 788000 2892.6276 12626.9260 6525.1911 258.1558 -120788.4211 1487.0812 0.0000 0.0000 31734.9615 -65263.4779 309.0303 -65043.0298 -65037.7382 309.5093 37.8951 72.6559 460678.1790 -60.0111 -61.2877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 788000 PRESSURE: 788050 -214.18 -111.683 294.949 -111.683 143.894 81.5274 294.949 81.5274 67.4985 GPRESSURE: 788050 -112.154 -33.228 251.105 -176.226 218.278 -2.31117 296.442 14.6422 -11.3257 PRESSAVG: 788050 -17.8761 -30.9948 41.3379 -30.9948 -263.208 4.57433 41.3379 4.57433 64.3756 GPRESSAVG: 788050 -25.9376 -15.9394 34.5808 -42.5468 -252.827 8.49209 29.8664 11.4419 65.586 ENERGY: 788050 2906.6397 12553.0732 6468.7848 258.7274 -120725.8154 1414.7012 0.0000 0.0000 31859.8511 -65264.0381 310.2465 -65043.6547 -65039.2028 309.9209 -0.9291 31.5992 460863.6313 -72.2360 -71.0596 PRESSURE: 788100 -218.093 10.7529 -197.681 10.7529 -144.892 135.845 -197.681 135.845 -306.299 GPRESSURE: 788100 -162.701 34.0206 -154.833 89.2218 -66.7999 156.63 9.19342 75.4764 -346.279 PRESSAVG: 788100 59.5166 46.767 20.4015 46.767 -18.1782 41.2069 20.4015 41.2069 -72.8917 GPRESSAVG: 788100 58.5081 40.487 21.3292 49.2738 -12.0559 29.2177 35.1834 41.1616 -80.4431 ENERGY: 788100 2887.0056 12498.8581 6543.3672 261.2782 -120471.5202 1363.3297 0.0000 0.0000 31682.1715 -65235.5099 308.5162 -65011.2306 -65018.1505 310.9822 -223.0944 -191.9265 460600.1853 -10.5177 -11.3303 PRESSURE: 788150 -4.3315 194.93 382.131 194.93 -320.726 -161.484 382.131 -161.484 64.7626 GPRESSURE: 788150 20.1659 223.672 421.195 -24.6258 -296.334 -182.182 222.084 -150.523 97.0518 PRESSAVG: 788150 106.688 -43.6186 27.3897 -43.6186 176.22 -111.016 27.3897 -111.016 -14.7185 GPRESSAVG: 788150 105.841 -47.0942 32.0431 -48.0219 177.994 -88.11 4.37752 -115.832 -6.66903 ENERGY: 788150 2951.9945 12447.4183 6498.6058 259.3837 -120686.2610 1365.6461 0.0000 0.0000 31931.1381 -65232.0744 310.9406 -65009.7193 -65005.9223 310.1373 -86.7648 -59.7054 460470.7647 89.3967 92.3887 PRESSURE: 788200 148.635 -24.1796 58.3419 -24.1796 323.192 48.5207 58.3419 48.5207 -222.706 GPRESSURE: 788200 240.209 157.352 57.0999 -41.6007 272.966 95.1715 137.037 76.5963 -239.159 PRESSAVG: 788200 212.953 5.39682 -89.0795 5.39682 -18.4346 -113.563 -89.0795 -113.563 23.6001 GPRESSAVG: 788200 213.178 16.2211 -86.2572 -0.972266 -16.29 -123.779 -78.2488 -109.789 22.5079 ENERGY: 788200 2941.5059 12451.7651 6589.2899 253.7661 -120718.1749 1478.9094 0.0000 0.0000 31803.8240 -65199.1144 309.7009 -64970.6478 -64990.0248 311.4603 83.0406 91.3383 460735.8916 72.7063 73.1320 PRESSURE: 788250 -312.612 -147.64 -369.591 -147.64 658.686 -15.5727 -369.591 -15.5727 -302.958 GPRESSURE: 788250 -247.548 -317.239 -373.248 -21.7775 565.41 41.3009 -178.456 35.1718 -236.263 PRESSAVG: 788250 37.3765 -30.4317 5.29122 -30.4317 167.206 -31.8708 5.29122 -31.8708 26.9027 GPRESSAVG: 788250 38.4121 -37.0672 5.96682 -27.1256 156.813 -31.663 7.79542 -38.5288 31.864 ENERGY: 788250 2829.6167 12428.8586 6572.2651 261.1417 -120738.2394 1521.0941 0.0000 0.0000 31961.7039 -65163.5593 311.2383 -64941.4976 -64936.9644 310.6943 14.3719 27.1997 460477.9502 77.1618 75.6962 PRESSURE: 788300 62.2127 10.6355 -114.103 10.6355 -220.399 -269.328 -114.103 -269.328 -25.7164 GPRESSURE: 788300 111.802 -139.131 -138.051 54.7674 -152.674 -258.032 -253.211 -227.726 -74.0358 PRESSAVG: 788300 -173.032 -34.1587 -21.3384 -34.1587 6.64921 -0.581877 -21.3384 -0.581877 -41.1839 GPRESSAVG: 788300 -182.476 -26.4176 -27.1178 -36.7993 14.1697 0.353867 -18.6327 0.407624 -38.022 ENERGY: 788300 2954.7258 12463.3938 6555.6650 251.8393 -120723.9652 1485.7478 0.0000 0.0000 31950.7166 -65061.8770 311.1313 -64840.0402 -64838.8097 310.9188 -61.3009 -38.3024 460491.4876 -69.1890 -68.7760 PRESSURE: 788350 -248.073 -384.283 192.708 -384.283 10.8606 -272.87 192.708 -272.87 19.6589 GPRESSURE: 788350 -93.8228 -327.775 133.175 -314.096 -31.036 -167.838 161.563 -225.522 -41.6749 PRESSAVG: 788350 -77.5828 62.3686 67.073 62.3686 171.939 -113.032 67.073 -113.032 -37.3027 GPRESSAVG: 788350 -68.5733 43.5921 76.9023 70.9421 165.958 -117.688 62.3806 -117.145 -38.1987 ENERGY: 788350 2931.6037 12447.7125 6532.1079 274.6448 -120758.8069 1482.8942 0.0000 0.0000 31919.8309 -65170.0129 310.8305 -64948.1893 -64946.3229 310.9139 -72.5178 -55.5112 460892.3255 19.0178 19.7286 LDB: TIME 1056.23 LOAD: AVG 2.64224 MAX 2.78648 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.804115 LDB: TIME 1056.23 LOAD: AVG 2.64224 MAX 2.69288 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.804115 PRESSURE: 788400 55.7486 66.5532 -8.00148 66.5532 85.8961 116.808 -8.00148 116.808 527.061 GPRESSURE: 788400 113.883 99.0044 -5.57741 66.4877 212.015 219.947 -55.3109 10.2452 459.665 PRESSAVG: 788400 153.512 42.7265 -91.3788 42.7265 72.557 -53.9275 -91.3788 -53.9275 -97.0546 GPRESSAVG: 788400 148.432 51.4749 -99.4889 49.5439 75.129 -53.5373 -75.3174 -53.581 -99.3108 ENERGY: 788400 2898.1858 12406.8507 6508.0516 247.1727 -120747.8203 1571.4891 0.0000 0.0000 31960.1015 -65155.9689 311.2227 -64936.8930 -64923.9463 310.6396 222.9018 261.8545 460733.3583 43.0049 41.4169 PRESSURE: 788450 -127.925 156.59 -149.63 156.59 -186.599 82.0998 -149.63 82.0998 3.01796 GPRESSURE: 788450 -78.9893 0.451654 -121.057 -8.98458 -109.539 32.5195 -221.405 -66.2206 -31.6971 PRESSAVG: 788450 116.459 -20.6734 -81.4733 -20.6734 -6.82851 -123.503 -81.4733 -123.503 77.4158 GPRESSAVG: 788450 110.699 -14.5714 -80.9897 -34.7376 0.694133 -134.307 -77.9601 -121.928 76.0282 ENERGY: 788450 2888.6163 12351.0272 6500.7538 269.2583 -120551.8784 1458.3582 0.0000 0.0000 31870.7723 -65213.0922 310.3528 -64989.1576 -64998.0724 310.6911 -103.8353 -73.4085 460316.3723 62.3486 62.4736 PRESSURE: 788500 -28.1123 237.803 224.624 237.803 435.721 -162.462 224.624 -162.462 150.753 GPRESSURE: 788500 129.404 335.741 248.938 228.133 474.644 -131.858 -49.4812 -176.406 52.2566 PRESSAVG: 788500 -131.933 69.2515 7.7855 69.2515 -25.675 -89.8555 7.7855 -89.8555 -48.6865 GPRESSAVG: 788500 -128.064 51.913 5.28438 73.2285 -30.7541 -88.0268 -6.27631 -97.5257 -47.1753 TIMING: 788500 CPU: 1052.38, 0.0287276/step Wall: 1052.38, 0.0287276/step, 1.70371 hours remaining, 81469 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 788500 2886.8592 12434.3994 6595.4711 274.1539 -120783.7543 1391.5679 0.0000 0.0000 32029.3894 -65171.9135 311.8974 -64951.8431 -64945.8620 311.1300 186.1203 218.7682 460043.4189 -68.7649 -68.6646 PRESSURE: 788550 -211.745 83.9094 10.9869 83.9094 98.8674 5.47714 10.9869 5.47714 288.663 GPRESSURE: 788550 -240.475 81.4609 38.2132 131.316 205.304 -251.149 150.632 88.9418 265.55 PRESSAVG: 788550 -39.9067 53.8082 32.4935 53.8082 -68.3641 -21.1967 32.4935 -21.1967 -87.1489 GPRESSAVG: 788550 -47.4286 66.3959 39.5834 55.8603 -60.9549 -15.8216 41.2677 -10.0054 -83.4441 ENERGY: 788550 2907.2962 12410.7517 6541.6989 257.9699 -120448.0497 1364.4730 0.0000 0.0000 31793.8795 -65171.9805 309.6040 -64949.9297 -64950.3657 311.1536 58.5950 76.7928 460124.6189 -65.1399 -63.9425 PRESSURE: 788600 -518.177 116.134 -160.988 116.134 168.633 -212.989 -160.988 -212.989 -42.0111 GPRESSURE: 788600 -420.168 182.549 -173.846 10.4271 56.3318 -176.001 -92.2646 -115.661 7.00296 PRESSAVG: 788600 -99.042 29.9079 -6.68571 29.9079 182.537 -25.4322 -6.68571 -25.4322 33.3916 GPRESSAVG: 788600 -92.2933 33.363 5.54675 40.3885 181.939 -27.1782 -15.2426 -35.1703 31.7998 ENERGY: 788600 2864.4312 12523.2480 6477.7086 276.7543 -120666.1553 1486.3654 0.0000 0.0000 31872.0223 -65165.6255 310.3650 -64940.3750 -64952.8549 310.5227 -130.5182 -118.9445 460172.3473 38.9621 40.4818 PRESSURE: 788650 -56.0293 -312.883 -26.2205 -312.883 -447.219 -126.74 -26.2205 -126.74 -130.853 GPRESSURE: 788650 -44.0222 -311.895 45.8593 -76.8003 -384.76 -173.921 -31.6624 -164.838 -86.0579 PRESSAVG: 788650 -170.523 76.4408 -4.74647 76.4408 -149.258 -18.6076 -4.74647 -18.6076 22.8601 GPRESSAVG: 788650 -166.67 62.9853 -13.7651 74.6511 -152.193 -24.1825 -2.27851 -5.45899 17.6545 ENERGY: 788650 2845.6029 12477.5074 6555.8838 254.9610 -120984.1113 1512.5932 0.0000 0.0000 32052.2589 -65285.3041 312.1201 -65062.4276 -65066.5551 311.3145 -211.3672 -171.6133 459620.4382 -98.9736 -100.4029 PRESSURE: 788700 12.422 17.9384 -223.395 17.9384 158.017 79.7629 -223.395 79.7629 192.061 GPRESSURE: 788700 62.5965 -17.3553 -183.565 -74.6834 196.687 204.072 -109.765 93.3928 133.811 PRESSAVG: 788700 162.311 5.42657 -49.3344 5.42657 114.879 -56.5785 -49.3344 -56.5785 -6.92376 GPRESSAVG: 788700 157.096 10.1621 -53.2471 -4.06374 112.928 -45.24 -38.6762 -69.9854 -4.92213 ENERGY: 788700 2890.0859 12551.3230 6561.2752 258.0001 -120892.5673 1480.2638 0.0000 0.0000 31829.3886 -65322.2307 309.9498 -65098.4954 -65102.7938 311.5291 120.8333 131.0315 459367.2732 90.0888 88.3673 PRESSURE: 788750 224.35 -29.3552 -126.295 -29.3552 -9.56293 -325.07 -126.295 -325.07 798.212 GPRESSURE: 788750 190.891 -281.327 -183.635 -122.017 76.7656 -324.904 -284.834 -237.739 797.043 PRESSAVG: 788750 -88.8161 -106.66 23.809 -106.66 39.7383 22.88 23.809 22.88 42.5159 GPRESSAVG: 788750 -90.6773 -107.52 26.6963 -115.374 37.3534 11.0335 18.1111 30.5066 40.8258 ENERGY: 788750 2925.5499 12446.9269 6514.0241 268.8236 -121005.3716 1536.3403 0.0000 0.0000 32057.3856 -65256.3212 312.1700 -65038.5405 -65019.3419 311.1682 337.6665 354.9000 458926.5221 -2.1873 -4.1660 PRESSURE: 788800 -20.0506 6.74551 -353.407 6.74551 -380.365 280.705 -353.407 280.705 -188.455 GPRESSURE: 788800 -113.386 -86.9467 -220.101 38.4152 -350.95 207.868 -225.095 207.628 -109.774 PRESSAVG: 788800 86.1309 10.9029 -5.51689 10.9029 109.715 -8.90878 -5.51689 -8.90878 119.75 GPRESSAVG: 788800 84.303 5.01382 -7.18675 19.6577 119.421 -6.11185 0.322648 -16.4633 114.531 ENERGY: 788800 2930.7821 12501.5281 6544.3522 269.3329 -120899.9370 1353.4554 0.0000 0.0000 32000.3328 -65300.1536 311.6145 -65079.4133 -65068.4138 311.6426 -196.2902 -191.3700 459928.1296 105.1989 106.0849 PRESSURE: 788850 -120.273 160.648 353.948 160.648 -659.129 -263.405 353.948 -263.405 -186.805 GPRESSURE: 788850 -31.5865 64.0723 276.405 147.246 -662.929 -250.34 188.509 -261.782 -200.803 PRESSAVG: 788850 72.6661 -166.54 68.6203 -166.54 70.1162 -70.4576 68.6203 -70.4576 -46.6563 GPRESSAVG: 788850 74.9577 -168.607 70.6079 -158.516 60.9161 -74.3378 72.3225 -65.2229 -40.7945 ENERGY: 788850 2864.7122 12373.5199 6512.4066 257.0813 -120765.9697 1426.6957 0.0000 0.0000 32078.8132 -65252.7407 312.3787 -65028.2052 -65035.9916 311.1263 -322.0691 -298.4396 459997.2986 32.0420 31.6931 PRESSURE: 788900 38.8129 -114.892 241.808 -114.892 225.813 -40.0123 241.808 -40.0123 -308.784 GPRESSURE: 788900 16.6817 4.30746 261.475 -174.075 295.365 203.019 234.236 -138.082 -284.654 PRESSAVG: 788900 -101.988 -29.826 -83.297 -29.826 -30.98 -91.0888 -83.297 -91.0888 104.047 GPRESSAVG: 788900 -97.8296 -24.4217 -89.4321 -35.6858 -28.8796 -85.7424 -88.307 -96.8717 94.353 ENERGY: 788900 2853.0387 12444.8018 6572.0505 266.0257 -120869.8024 1497.8042 0.0000 0.0000 31996.2456 -65239.8358 311.5747 -65016.3961 -65019.0654 311.3426 -14.7196 9.1311 459232.1793 -9.6405 -10.7854 PRESSURE: 788950 137.625 -149.998 -245.248 -149.998 -168.431 153.704 -245.248 153.704 -660.451 GPRESSURE: 788950 90.1011 -231.348 -218.673 -193.345 -74.1157 269.347 -68.4357 -22.6054 -614.951 PRESSAVG: 788950 31.1916 -44.9443 26.2109 -44.9443 -65.2399 0.662791 26.2109 0.662791 -56.0965 GPRESSAVG: 788950 28.6492 -44.0366 20.304 -60.1213 -63.1435 -3.23262 32.8591 6.13283 -51.4981 ENERGY: 788950 2861.0782 12618.6223 6495.5909 257.7256 -120746.3666 1258.9854 0.0000 0.0000 31997.4974 -65256.8668 311.5868 -65034.4062 -65035.2001 312.2238 -230.4191 -199.6552 459149.7900 -30.0483 -28.6641 WRITING COORDINATES TO DCD FILE AT STEP 789000 WRITING COORDINATES TO RESTART FILE AT STEP 789000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 789000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 789000 350.633 -152.22 363.359 -152.22 -222.772 242.685 363.359 242.685 303.977 GPRESSURE: 789000 433.675 -54.0144 304.606 -43.7594 -228.858 350.141 323.896 281.95 272.822 PRESSAVG: 789000 104.097 -18.7127 -73.9067 -18.7127 -150.955 139.968 -73.9067 139.968 70.0409 GPRESSAVG: 789000 101.561 -19.4565 -62.9181 -9.59534 -134.799 140.757 -72.1152 141.754 60.9804 TIMING: 789000 CPU: 1066.75, 0.0287465/step Wall: 1066.75, 0.0287465/step, 1.70084 hours remaining, 81659 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 789000 2837.9955 12514.0135 6587.0658 279.9606 -120640.1403 1165.2863 0.0000 0.0000 31925.3922 -65330.4263 310.8847 -65106.5288 -65112.3049 310.2705 143.9463 159.2130 459156.4039 7.7276 9.2474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 789000 PRESSURE: 789050 -250.262 -103.279 -31.0389 -103.279 -141.905 -18.5856 -31.0389 -18.5856 -351.893 GPRESSURE: 789050 -104.178 -87.3485 -117.408 -90.3604 -271.365 24.66 31.034 -5.31439 -306.521 PRESSAVG: 789050 50.4168 -68.1293 92.36 -68.1293 -328.312 194.177 92.36 194.177 77.4538 GPRESSAVG: 789050 60.9255 -51.1788 80.3182 -66.4684 -334.804 190.402 91.7288 196.188 76.9617 ENERGY: 789050 2885.9284 12368.4926 6501.7770 253.1872 -120383.1241 1089.0151 0.0000 0.0000 31783.9668 -65500.7569 309.5075 -65276.0433 -65286.3991 309.6700 -248.0198 -227.3549 459312.9414 -66.8137 -65.6389 PRESSURE: 789100 50.0754 126.039 13.6123 126.039 40.2031 -27.9189 13.6123 -27.9189 384.031 GPRESSURE: 789100 46.8825 128.527 0.968432 143.536 60.0485 72.1981 65.6293 17.9662 472.818 PRESSAVG: 789100 -19.0655 123.305 149.485 123.305 -11.5792 2.69743 149.485 2.69743 -132.716 GPRESSAVG: 789100 -26.9841 108.996 150.187 123.608 -14.2059 11.6627 156.265 3.47276 -121.345 ENERGY: 789100 2808.6547 12524.2643 6542.0579 277.7571 -120841.0841 1196.1604 0.0000 0.0000 31923.4352 -65568.7545 310.8656 -65346.9834 -65345.0671 309.2814 158.1032 193.2495 458856.0864 -54.4535 -54.1783 PRESSURE: 789150 420.965 -238.119 -88.5368 -238.119 -457.199 359.248 -88.5368 359.248 353.103 GPRESSURE: 789150 320.462 -159.581 -6.01535 -281.267 -305.214 316.69 -107.064 253.902 339.472 PRESSAVG: 789150 12.8815 36.9723 -78.8722 36.9723 -122.789 1.63528 -78.8722 1.63528 35.2417 GPRESSAVG: 789150 10.5049 35.4069 -78.1827 47.597 -118.488 -13.6681 -80.6409 6.58639 28.8731 ENERGY: 789150 2963.1009 12462.2363 6504.8180 256.8559 -120806.7088 1199.5741 0.0000 0.0000 31952.2585 -65467.8653 311.1463 -65247.5688 -65239.4948 310.1789 105.6232 118.2398 458648.8167 -24.8886 -26.3700 PRESSURE: 789200 -755.945 14.1029 -156.118 14.1029 77.44 182.757 -156.118 182.757 -390.093 GPRESSURE: 789200 -558.009 -39.363 27.2043 -69.0729 -76.8305 224.894 -30.388 185.95 -393.446 PRESSAVG: 789200 194.486 -104.048 -69.142 -104.048 -73.8984 44.115 -69.142 44.115 -67.7958 GPRESSAVG: 789200 205.198 -99.3321 -70.0731 -110.387 -77.5503 56.1569 -67.2177 44.4283 -68.2551 ENERGY: 789200 2838.8409 12477.5711 6558.5271 276.9442 -120577.4501 1123.8757 0.0000 0.0000 31916.8603 -65384.8307 310.8016 -65161.2250 -65163.8766 310.7614 -356.1995 -342.7620 459162.6371 17.5972 19.7975 PRESSURE: 789250 -253.139 -135.483 8.5413 -135.483 -221.07 155.448 8.5413 155.448 -15.3577 GPRESSURE: 789250 -387.286 -81.8211 36.9487 -20.8418 -79.4377 166.883 92.7713 89.5135 -8.60675 PRESSAVG: 789250 -117.855 63.2201 -83.8857 63.2201 -156.612 58.5554 -83.8857 58.5554 -49.65 GPRESSAVG: 789250 -118.621 58.6149 -90.5809 76.3364 -156.172 62.3355 -74.8943 45.6857 -46.1637 ENERGY: 789250 2839.3203 12476.1417 6504.9066 276.7860 -120410.1856 1129.2774 0.0000 0.0000 31830.1515 -65353.6020 309.9573 -65134.7076 -65118.4089 310.3399 -163.1888 -158.4435 459207.6947 -108.0387 -106.9857 PRESSURE: 789300 64.9074 -4.52041 -3.17828 -4.52041 -156.399 -117.088 -3.17828 -117.088 140.085 GPRESSURE: 789300 153.996 37.4657 47.716 175.819 -128.866 -159.788 -83.6732 -120.725 125.773 PRESSAVG: 789300 131.505 -131.051 61.4572 -131.051 67.5121 8.42415 61.4572 8.42415 19.642 GPRESSAVG: 789300 130.811 -120.689 65.842 -135.485 68.3035 -0.372378 63.9279 7.51224 16.2166 ENERGY: 789300 2875.6961 12582.8297 6515.3732 272.4782 -121063.0616 1562.3150 0.0000 0.0000 31788.6380 -65465.7315 309.5530 -65240.2616 -65249.2295 310.2850 16.1979 50.3010 458394.1444 72.8864 71.7771 PRESSURE: 789350 423.705 -155.617 -186.294 -155.617 412.33 29.0797 -186.294 29.0797 -113.862 GPRESSURE: 789350 368.323 -205.891 -255.417 1.50639 373.056 75.7547 -61.9124 100.139 10.2492 PRESSAVG: 789350 222.324 -116.305 -41.0347 -116.305 134.543 -21.2485 -41.0347 -21.2485 2.46271 GPRESSAVG: 789350 225.014 -122.38 -36.5453 -121.55 132.744 -7.99424 -44.7091 -22.4104 4.58401 ENERGY: 789350 2891.5398 12578.4175 6559.5134 262.2996 -121389.3456 1751.0847 0.0000 0.0000 31706.6877 -65639.8029 308.7550 -65412.9380 -65424.3296 310.3232 240.7246 250.5426 457481.7801 119.7763 120.7805 PRESSURE: 789400 40.7353 -30.5808 121.242 -30.5808 216.494 202.165 121.242 202.165 417.884 GPRESSURE: 789400 193.576 -26.2935 275.551 -4.0869 219.636 74.5644 18.3339 244.398 330.838 PRESSAVG: 789400 10.8549 -19.2332 -54.4888 -19.2332 -23.192 47.9557 -54.4888 47.9557 -23.5199 GPRESSAVG: 789400 11.1765 -13.4878 -67.1889 -15.858 -16.093 38.8699 -50.063 43.9435 -26.6951 ENERGY: 789400 2874.4631 12455.7586 6530.2561 246.0904 -120885.0845 1411.2269 0.0000 0.0000 31636.1133 -65731.1762 308.0677 -65506.8801 -65513.6017 309.7809 225.0377 248.0164 457847.1424 -11.9523 -10.5372 PRESSURE: 789450 -43.4897 -235.171 -63.8954 -235.171 67.2873 42.6761 -63.8954 42.6761 -208.832 GPRESSURE: 789450 -32.8327 15.0221 190.515 -237.51 102.272 215.208 -24.8149 -62.2746 -130.607 PRESSAVG: 789450 17.813 -20.7754 79.9375 -20.7754 -53.5362 26.1206 79.9375 26.1206 -17.4673 GPRESSAVG: 789450 24.9428 -36.1633 83.8788 -23.7738 -54.4388 22.3768 71.9384 31.4874 -22.028 ENERGY: 789450 2851.8072 12496.9952 6539.8694 262.5575 -120776.7629 1314.7144 0.0000 0.0000 31652.4142 -65658.4049 308.2265 -65437.4404 -65435.8208 308.6848 -61.6782 -20.3890 458408.0718 -17.7302 -17.1746 PRESSURE: 789500 230.977 98.2314 13.9732 98.2314 209.649 -323.738 13.9732 -323.738 244.157 GPRESSURE: 789500 227.704 -114.883 -2.91789 187.122 171.363 -310.854 -67.9635 -264.756 391.582 PRESSAVG: 789500 94.7336 95.8976 90.2834 95.8976 -162.154 -80.6561 90.2834 -80.6561 -90.3892 GPRESSAVG: 789500 86.9353 93.3886 87.8638 99.366 -168.891 -76.1458 95.7643 -74.4087 -80.9347 TIMING: 789500 CPU: 1081.14, 0.0287767/step Wall: 1081.14, 0.0287767/step, 1.69863 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: 789500 2903.9562 12493.5789 6500.6915 278.3568 -120750.0257 1310.3297 0.0000 0.0000 31510.6903 -65752.4223 306.8464 -65526.7372 -65542.6560 308.6923 228.2609 263.5499 458588.3827 -52.6034 -54.2968 PRESSURE: 789550 -196.498 -226.129 371.737 -226.129 -75.4842 35.7057 371.737 35.7057 338.186 GPRESSURE: 789550 -206.909 -277.211 334.929 -298.972 10.4672 -66.105 204.963 128.539 320.005 PRESSAVG: 789550 -108.415 -76.1745 58.3924 -76.1745 -119.257 -24.2899 58.3924 -24.2899 1.72196 GPRESSAVG: 789550 -111.75 -79.5288 48.8318 -68.863 -112.712 -26.032 49.7736 -25.3795 -2.92361 ENERGY: 789550 2918.8501 12300.6289 6470.5562 259.1468 -120831.5601 1304.8329 0.0000 0.0000 31896.2341 -65681.3111 310.6008 -65459.9191 -65459.5701 308.8453 22.0682 41.1877 458525.1516 -75.3167 -75.7950 PRESSURE: 789600 -379.806 19.0226 -184.228 19.0226 -295.233 -16.5185 -184.228 -16.5185 387.553 GPRESSURE: 789600 -311.617 39.9597 3.09309 94.8703 -269.121 92.9335 -10.1148 -32.802 379.278 PRESSAVG: 789600 -23.4245 -40.215 -24.7302 -40.215 -39.0645 -75.8119 -24.7302 -75.8119 106.522 GPRESSAVG: 789600 -16.7798 -36.9024 -17.979 -45.7487 -42.5617 -72.8993 -11.6041 -72.3808 100.467 ENERGY: 789600 2875.4654 12406.5462 6541.7645 235.2863 -120718.0024 1182.5271 0.0000 0.0000 31764.0350 -65712.3779 309.3134 -65492.2907 -65489.8160 310.0060 -95.8286 -67.1532 458792.2784 14.6775 13.7084 PRESSURE: 789650 117.299 -175.624 92.8035 -175.624 116.943 51.1309 92.8035 51.1309 -328.877 GPRESSURE: 789650 27.9245 -42.2004 -71.8705 -278.742 99.6982 -35.5189 200.75 -61.1551 -117.224 PRESSAVG: 789650 30.5833 -26.0336 -32.7475 -26.0336 -92.5052 18.7432 -32.7475 18.7432 -0.547671 GPRESSAVG: 789650 27.012 -27.8482 -35.449 -17.6028 -91.0799 23.4532 -31.2561 11.4007 4.08073 ENERGY: 789650 2869.3541 12322.7199 6564.2887 246.7077 -120891.3452 1331.9465 0.0000 0.0000 31790.7439 -65765.5844 309.5735 -65545.4393 -65544.5579 309.6874 -31.5449 3.4663 458377.7801 -20.8232 -19.9957 PRESSURE: 789700 -183.008 -35.7961 -184.829 -35.7961 209.763 -77.0834 -184.829 -77.0834 -392.407 GPRESSURE: 789700 -110.419 -18.7878 -252.85 -100.109 226.087 -48.8772 -143.434 -264.022 -394.253 PRESSAVG: 789700 37.5303 -35.8138 -43.8453 -35.8138 183.148 6.37928 -43.8453 6.37928 18.8003 GPRESSAVG: 789700 42.7317 -30.5245 -42.6396 -34.3648 178.727 13.4222 -51.2022 9.3802 14.5381 ENERGY: 789700 2869.8660 12525.9454 6568.5949 268.8880 -120932.7451 1331.1366 0.0000 0.0000 31764.1773 -65604.1370 309.3148 -65380.9355 -65393.3490 309.1773 -121.8841 -92.8615 458537.4135 79.8261 78.6655 PRESSURE: 789750 140.792 -312.337 295.663 -312.337 -655.007 -307.325 295.663 -307.325 22.1936 GPRESSURE: 789750 93.2887 -401.648 332.179 -309.242 -460.703 -229.23 212.732 -234.528 -55.2268 PRESSAVG: 789750 239.127 -35.8276 -66.271 -35.8276 -19.0225 -101.45 -66.271 -101.45 3.93711 GPRESSAVG: 789750 234.453 -40.2215 -80.5014 -37.1077 -14.5508 -99.0018 -56.7519 -94.5634 2.62055 ENERGY: 789750 2878.8828 12431.2678 6564.8510 259.9688 -120905.1951 1372.3211 0.0000 0.0000 31755.1388 -65642.7647 309.2268 -65421.5680 -65422.9209 309.8370 -164.0071 -140.8802 458966.2344 74.6807 74.1743 PRESSURE: 789800 19.8697 -432.474 -74.8608 -432.474 -406.529 -61.3046 -74.8608 -61.3046 -230.803 GPRESSURE: 789800 -32.1192 -426.863 -93.699 -378.926 -385.02 -21.9071 -107.039 -83.3975 -112.569 PRESSAVG: 789800 -34.479 -133.944 47.6176 -133.944 -148.122 -28.6667 47.6176 -28.6667 22.0605 GPRESSAVG: 789800 -44.9734 -133.866 51.0576 -133.448 -150.231 -22.9309 35.1913 -28.7109 31.6712 ENERGY: 789800 2920.1279 12510.0750 6541.6831 260.6381 -120742.3443 1201.5368 0.0000 0.0000 31840.6499 -65467.6334 310.0595 -65246.2656 -65247.6190 309.7312 -205.8207 -176.5693 459134.8807 -53.5135 -54.5112 PRESSURE: 789850 -182.949 39.6893 39.692 39.6893 120.042 10.3871 39.692 10.3871 390.887 GPRESSURE: 789850 -83.1397 64.9998 -87.5533 -0.346387 188.529 -42.5927 43.1667 4.39518 289.292 PRESSAVG: 789850 76.2605 8.19841 -126.466 8.19841 -112.873 -37.6194 -126.466 -37.6194 -14.2343 GPRESSAVG: 789850 88.6863 28.8965 -124.026 0.340683 -113.419 -45.7528 -121.339 -29.1298 -25.6461 ENERGY: 789850 2854.0241 12550.6960 6531.8089 282.5110 -120995.1033 1490.0237 0.0000 0.0000 31831.5248 -65454.5149 309.9706 -65232.8631 -65233.0214 309.9122 109.3264 131.5605 458923.2868 -16.9490 -16.7929 PRESSURE: 789900 -302.078 94.4711 -165.45 94.4711 -448.943 -65.3695 -165.45 -65.3695 41.9475 GPRESSURE: 789900 -296.814 5.80374 -126.198 3.08041 -347.261 -87.7751 -125.771 -39.3858 -35.1702 PRESSAVG: 789900 76.3404 -63.5054 -41.6297 -63.5054 59.2305 -60.0936 -41.6297 -60.0936 -91.5145 GPRESSAVG: 789900 70.8865 -74.0432 -48.6835 -58.8286 60.8002 -59.1494 -40.4804 -68.5997 -86.8105 ENERGY: 789900 2854.1471 12422.8346 6556.9456 263.2211 -120723.3486 1211.4559 0.0000 0.0000 31978.8668 -65435.8777 311.4054 -65215.5644 -65211.4810 311.0560 -236.3578 -226.4150 459387.3525 14.6855 14.9587 PRESSURE: 789950 -54.8026 -147.45 10.995 -147.45 -5.76339 320.565 10.995 320.565 -358.232 GPRESSURE: 789950 -27.7862 -134.703 176.63 -143.906 -32.9143 373.933 13.4169 148.381 -293.238 PRESSAVG: 789950 42.2821 -15.3292 -89.4063 -15.3292 -155.769 -42.0323 -89.4063 -42.0323 17.0944 GPRESSAVG: 789950 43.2614 -15.5489 -99.2424 -15.2266 -161.164 -34.4737 -79.1788 -40.0847 13.4495 ENERGY: 789950 2810.3884 12448.5573 6556.4657 251.1335 -120562.1228 1261.0881 0.0000 0.0000 31830.9679 -65403.5218 309.9652 -65182.0501 -65184.6047 309.9543 -139.5993 -117.9795 459319.2664 -32.1307 -34.8176 WRITING COORDINATES TO DCD FILE AT STEP 790000 WRITING COORDINATES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 790000 -358.524 63.3253 175.139 63.3253 -434.05 -177.324 175.139 -177.324 360.533 GPRESSURE: 790000 -268.842 264.763 206.765 -7.36407 -304.098 -258.788 270.859 -264.077 210.454 PRESSAVG: 790000 24.7871 26.5252 -4.45146 26.5252 3.17255 35.7375 -4.45146 35.7375 -16.475 GPRESSAVG: 790000 16.8279 31.6141 10.5994 32.9982 8.66474 29.9947 -19.4194 28.3376 -15.071 TIMING: 790000 CPU: 1095.45, 0.0286198/step Wall: 1095.45, 0.0286198/step, 1.68539 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: 790000 2897.2042 12307.4002 6591.4042 255.2993 -120647.1657 1221.4173 0.0000 0.0000 31895.1865 -65479.2540 310.5906 -65261.8952 -65247.0568 310.1988 -144.0134 -120.8286 459043.3485 3.8282 3.4739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 790000 PRESSURE: 790050 -195.378 -56.0446 -93.1395 -56.0446 59.5016 22.2823 -93.1395 22.2823 95.7997 GPRESSURE: 790050 -143.916 -112.596 34.3799 -99.3265 65.2453 21.309 -188.101 152.31 83.1535 PRESSAVG: 790050 19.4933 -5.10904 -16.9557 -5.10904 102.534 -14.772 -16.9557 -14.772 85.8868 GPRESSAVG: 790050 22.0596 -11.0065 -28.5739 -7.92944 98.2744 -4.00646 -5.03658 -12.7645 85.1341 ENERGY: 790050 2921.3250 12404.2666 6536.3385 272.1815 -121142.5365 1545.8231 0.0000 0.0000 32131.4380 -65331.1639 312.8911 -65111.9278 -65104.1618 310.6876 -13.3588 1.4943 459236.3263 69.3046 68.4894 PRESSURE: 790100 -87.2425 -165.277 -80.7561 -165.277 -249.715 65.4758 -80.7561 65.4758 121.132 GPRESSURE: 790100 -80.9818 -143.607 30.9053 -256.365 -172.655 28.0443 -224.403 5.17659 119.461 PRESSAVG: 790100 72.3524 -13.069 -24.3896 -13.069 -207.818 6.33809 -24.3896 6.33809 31.5665 GPRESSAVG: 790100 65.4927 -21.7555 -18.0125 -4.14703 -200.306 3.30796 -34.8755 11.9007 31.8572 ENERGY: 790100 2939.7874 12414.5308 6553.0011 265.7521 -120690.8859 1222.9764 0.0000 0.0000 32018.2997 -65276.5384 311.7894 -65055.7142 -65051.7505 311.3338 -71.9417 -44.7252 459524.6771 -34.6330 -34.3188 PRESSURE: 790150 -395.49 191.906 -13.062 191.906 261.396 247.461 -13.062 247.461 -255.784 GPRESSURE: 790150 -319.3 199.948 -176.283 99.0097 107.93 178.041 82.0599 182.663 -90.369 PRESSAVG: 790150 -219.335 -89.1523 -73.8534 -89.1523 -38.8118 41.5808 -73.8534 41.5808 -106.207 GPRESSAVG: 790150 -218.666 -70.3513 -87.3955 -94.1113 -37.9272 37.144 -61.7124 35.9665 -110.498 ENERGY: 790150 2956.4553 12464.8920 6580.8914 275.9881 -120906.1180 1454.1131 0.0000 0.0000 31813.8694 -65359.9088 309.7987 -65138.6261 -65136.0152 310.6392 -129.9594 -100.5797 459101.0719 -121.4514 -122.3635 PRESSURE: 790200 -298.643 -5.97901 -288.452 -5.97901 68.3637 -234.617 -288.452 -234.617 154.943 GPRESSURE: 790200 -221.147 -61.5539 -318.217 59.6546 133.198 -214.985 -227.58 -262.75 104.864 PRESSAVG: 790200 -80.6832 12.4091 79.5482 12.4091 1.96937 5.66524 79.5482 5.66524 -26.4406 GPRESSAVG: 790200 -75.6116 6.87229 100.599 10.5729 -3.6272 5.11167 68.8246 5.79202 -29.786 ENERGY: 790200 2918.3244 12501.2915 6544.0398 258.6283 -120686.1711 1261.9463 0.0000 0.0000 31775.0011 -65426.9396 309.4202 -65200.0316 -65220.0741 309.9282 -25.1119 5.6381 458690.1803 -35.0515 -36.3416 PRESSURE: 790250 -170.488 204.558 -482.122 204.558 -520.501 -8.92698 -482.122 -8.92698 -338.778 GPRESSURE: 790250 -268.65 62.9717 -247.562 273.881 -430.662 89.8513 -744.644 35.0445 -236.529 PRESSAVG: 790250 -6.36795 -77.7408 -66.3258 -77.7408 -79.7862 -69.0135 -66.3258 -69.0135 -11.1014 GPRESSAVG: 790250 -7.50723 -74.2543 -68.4084 -73.3389 -79.58 -71.9753 -68.0134 -60.6071 -8.98646 ENERGY: 790250 2962.0552 12418.9282 6508.8444 269.2149 -120664.9486 1326.9750 0.0000 0.0000 31759.3432 -65419.5876 309.2677 -65196.9088 -65204.8527 310.1300 -343.2558 -311.9468 458450.1449 -32.4185 -32.0246 PRESSURE: 790300 -217.524 -84.116 117.925 -84.116 -195.826 -19.495 117.925 -19.495 -110.268 GPRESSURE: 790300 -195.454 -75.9018 283.986 -257.438 -261.521 11.9641 182.452 -52.6779 -35.6021 PRESSAVG: 790300 50.4054 -118.275 -12.9609 -118.275 15.205 -36.8799 -12.9609 -36.8799 53.3117 GPRESSAVG: 790300 49.7737 -121.287 -0.298102 -126.159 16.5435 -32.5354 -23.7037 -35.4851 50.789 ENERGY: 790300 2879.8434 12483.8758 6549.7648 234.7533 -121012.2438 1373.1889 0.0000 0.0000 31984.0765 -65506.7411 311.4562 -65286.6696 -65285.1268 310.4680 -174.5396 -164.1923 458229.3324 39.6407 39.0354 PRESSURE: 790350 -208.236 335.532 -128.686 335.532 -204.943 -21.3071 -128.686 -21.3071 -355.716 GPRESSURE: 790350 -136.717 297.948 -58.0919 316.777 -170.053 -114.058 -338.365 103.511 -394.879 PRESSAVG: 790350 -185.38 -27.6484 39.6586 -27.6484 -28.4292 -138.342 39.6586 -138.342 -46.9203 GPRESSAVG: 790350 -188.672 -25.8934 29.5312 -28.8872 -32.0101 -142.59 37.3818 -139.873 -46.4764 ENERGY: 790350 2947.4112 12507.4019 6555.7051 270.0285 -120824.0039 1270.2119 0.0000 0.0000 31801.7852 -65471.4600 309.6810 -65248.7157 -65258.1123 310.3944 -256.2985 -233.8832 458342.3062 -86.9099 -89.0527 PRESSURE: 790400 -108.378 326.973 34.3073 326.973 -102.001 -420.545 34.3073 -420.545 -484.339 GPRESSURE: 790400 -110.049 216.413 -53.046 305.125 -50.9878 -178.706 80.4915 -466.061 -472.975 PRESSAVG: 790400 46.304 69.1567 -63.9184 69.1567 42.3769 -83.3225 -63.9184 -83.3225 -32.4731 GPRESSAVG: 790400 56.072 68.0938 -58.0351 66.6095 50.1147 -79.9545 -65.9254 -71.0611 -43.9707 ENERGY: 790400 2899.4856 12272.1029 6513.4436 281.9575 -120745.2082 1327.7349 0.0000 0.0000 31716.6387 -65733.8451 308.8519 -65512.7134 -65517.9908 309.5889 -231.5725 -211.3374 458407.6893 18.7360 20.7387 PRESSURE: 790450 -124.42 387.457 -35.9265 387.457 -296.266 135.97 -35.9265 135.97 -36.2996 GPRESSURE: 790450 -144.304 272.475 40.8409 455.149 -293.443 38.3855 -39.585 5.1685 81.9847 PRESSAVG: 790450 105.48 41.5357 -100.922 41.5357 -31.6923 -111.378 -100.922 -111.378 -29.0813 GPRESSAVG: 790450 100.779 34.4694 -102.361 52.1421 -23.6099 -97.8033 -102.919 -123.848 -29.0716 ENERGY: 790450 2949.8037 12383.8303 6518.4077 258.7968 -120778.8676 1093.7111 0.0000 0.0000 31924.7685 -65649.5495 310.8786 -65435.2333 -65416.4884 309.3012 -152.3286 -118.5873 458794.2789 14.9023 16.0327 PRESSURE: 790500 97.1278 -275.406 -30.2724 -275.406 277.805 -119.438 -30.2724 -119.438 -541.065 GPRESSURE: 790500 116.087 -235.908 89.7213 -372.666 309.062 -199.872 55.7873 -176.41 -530.81 PRESSAVG: 790500 46.2651 37.2185 46.488 37.2185 46.7005 30.3676 46.488 30.3676 52.7213 GPRESSAVG: 790500 46.5452 40.1609 39.1184 33.5944 46.5374 19.6442 70.137 26.467 50.3174 TIMING: 790500 CPU: 1109.77, 0.0286384/step Wall: 1109.77, 0.0286384/step, 1.68251 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: 790500 2870.4549 12391.4467 6571.8741 266.0766 -120956.0490 1446.3180 0.0000 0.0000 31775.9598 -65633.9188 309.4295 -65414.0887 -65420.1445 310.1248 -55.3777 -35.2201 458938.5349 48.5623 47.8000 PRESSURE: 790550 -159.409 -173.565 38.1373 -173.565 -244.556 -314.797 38.1373 -314.797 336.116 GPRESSURE: 790550 -117.48 -92.3595 29.1443 -164.216 -191.087 -196.496 122.493 -256.227 371.259 PRESSAVG: 790550 -23.1936 -70.2487 99.9268 -70.2487 133.238 -201.345 99.9268 -201.345 -82.2893 GPRESSAVG: 790550 -19.5271 -62.9018 95.0286 -67.9986 125.72 -198.146 99.8662 -190.65 -81.8686 ENERGY: 790550 2888.1491 12309.1674 6519.0178 264.5655 -121056.0731 1588.6412 0.0000 0.0000 31865.1761 -65621.3561 310.2983 -65400.9931 -65407.0664 310.1663 -22.6164 20.8971 458211.7568 9.2516 8.1082 PRESSURE: 790600 198.282 -368.24 -69.7437 -368.24 -192.799 -141.034 -69.7437 -141.034 348.542 GPRESSURE: 790600 260.719 -428.286 -141.151 -367.294 -149.615 -20.2358 -32.126 -222.241 350.437 PRESSAVG: 790600 -51.8965 -81.3394 -147.057 -81.3394 -62.0742 -69.0341 -147.057 -69.0341 -16.5271 GPRESSAVG: 790600 -47.7184 -89.1682 -144.616 -83.9212 -61.3189 -70.5689 -163.453 -71.7035 -26.1564 ENERGY: 790600 2888.6366 12399.9123 6510.3640 252.9620 -120754.0968 1427.9869 0.0000 0.0000 31740.7995 -65533.4353 309.0872 -65313.3710 -65318.1547 309.8525 118.0082 153.8470 458952.9469 -43.4993 -45.0646 PRESSURE: 790650 -91.5282 -279.781 -17.5765 -279.781 -165.896 42.3465 -17.5765 42.3465 103.156 GPRESSURE: 790650 -18.6609 -264.522 71.1988 -147.447 -158.154 34.1113 -102.401 47.565 112.675 PRESSAVG: 790650 83.9356 -71.6467 -38.0106 -71.6467 -20.2877 -40.2614 -38.0106 -40.2614 -66.5024 GPRESSAVG: 790650 79.7275 -62.7982 -28.456 -62.2771 -25.7565 -40.3084 -39.7921 -27.3397 -58.5377 ENERGY: 790650 2864.4586 12375.3186 6546.0900 267.2830 -120477.4541 1243.1737 0.0000 0.0000 31793.9355 -65387.1948 309.6046 -65166.7295 -65175.7210 310.6485 -51.4230 -21.3801 459335.2357 -0.9515 -1.5222 PRESSURE: 790700 -36.4113 -353.091 9.53052 -353.091 -2.18183 41.1512 9.53052 41.1512 510.705 GPRESSURE: 790700 10.9752 -453.232 22.4744 -264.359 20.1483 124.394 -57.4868 4.35686 573.348 PRESSAVG: 790700 -46.0196 -130 -46.8291 -130 65.7933 1.05618 -46.8291 1.05618 14.7949 GPRESSAVG: 790700 -41.8714 -142.038 -48.8028 -129.439 65.0986 9.20476 -47.5196 -1.51632 20.1814 ENERGY: 790700 2855.6170 12155.1540 6487.3504 262.5955 -120710.8487 1478.7367 0.0000 0.0000 32037.1004 -65434.2947 311.9725 -65218.6491 -65203.9280 310.3181 157.3705 201.4906 458795.5228 11.5229 14.4695 PRESSURE: 790750 -158.662 161.668 -298.174 161.668 -313.581 -186.911 -298.174 -186.911 97.7468 GPRESSURE: 790750 -66.7912 102.673 -237.933 112.936 -332.8 -166.714 -343.612 -168.096 102.703 PRESSAVG: 790750 -74.8632 -72.4466 -94.9294 -72.4466 -98.8216 -40.9356 -94.9294 -40.9356 -42.9325 GPRESSAVG: 790750 -82.4211 -72.1887 -93.8536 -74.1158 -95.1045 -43.9705 -94.2274 -49.5827 -46.6813 ENERGY: 790750 2835.5169 12417.7015 6519.8846 254.1869 -120810.9456 1434.4836 0.0000 0.0000 31853.1668 -65496.0053 310.1814 -65279.2041 -65268.7809 310.4448 -124.8322 -98.9628 458109.7948 -72.2058 -74.7357 PRESSURE: 790800 121.847 12.5013 -72.8503 12.5013 83.7802 205.519 -72.8503 205.519 110.367 GPRESSURE: 790800 104.532 -141.58 -95.7352 -19.5575 110.09 179.506 -126.292 260.197 90.6401 PRESSAVG: 790800 -61.6968 -63.8835 -46.1868 -63.8835 -41.6057 18.3789 -46.1868 18.3789 15.7467 GPRESSAVG: 790800 -54.4334 -58.7285 -44.4582 -72.529 -46.0387 22.6331 -45.3014 20.9439 11.1211 ENERGY: 790800 2913.4544 12448.9510 6493.7272 276.6250 -120911.5279 1462.4230 0.0000 0.0000 31913.7679 -65402.5795 310.7715 -65187.2846 -65170.5102 310.4723 105.3315 101.7540 457543.1279 -29.1853 -29.7837 PRESSURE: 790850 -362.458 -192.981 -0.541176 -192.981 -81.3421 -262.597 -0.541176 -262.597 -232.307 GPRESSURE: 790850 -295.13 -172.301 153.589 -131.685 -51.8097 -204.958 -152.403 -361.628 -280.469 PRESSAVG: 790850 41.7497 -135.861 -1.97255 -135.861 18.1927 -52.6426 -1.97255 -52.6426 92.7793 GPRESSAVG: 790850 43.4701 -142.531 -5.84077 -136.474 19.4262 -59.6111 -4.55229 -49.2165 89.1044 ENERGY: 790850 2850.0607 12502.3933 6506.4649 253.7980 -120653.0995 1254.3687 0.0000 0.0000 31940.4311 -65345.5829 311.0311 -65122.5653 -65132.2477 310.5525 -225.3692 -209.1361 458066.7635 50.9073 50.6669 PRESSURE: 790900 -8.71027 85.9709 123.997 85.9709 267.076 -249.837 123.997 -249.837 42.5364 GPRESSURE: 790900 81.2331 29.3295 115.385 6.69043 216.871 -152.781 223.235 -211.618 72.2518 PRESSAVG: 790900 -0.691641 -44.5605 -28.1011 -44.5605 5.20458 -145.693 -28.1011 -145.693 -11.1101 GPRESSAVG: 790900 -1.8792 -45.0321 -27.6404 -39.4139 -3.54572 -138.4 -22.4515 -146.146 2.88742 ENERGY: 790900 2880.2598 12249.3823 6521.0547 273.9119 -120953.6508 1702.0644 0.0000 0.0000 31953.5833 -65373.3943 311.1592 -65153.5630 -65148.8422 310.3124 100.3008 123.4519 458583.6798 -2.1991 -0.8458 PRESSURE: 790950 153.831 -75.0023 399.349 -75.0023 -125.095 -170.566 399.349 -170.566 -380.727 GPRESSURE: 790950 131.626 -135.862 350.679 -118.398 -12.6802 -0.301352 326.918 -329.689 -392.252 PRESSAVG: 790950 143.868 -127.978 83.6099 -127.978 -105.983 65.4318 83.6099 65.4318 125.604 GPRESSAVG: 790950 144.783 -122.134 78.7837 -133.403 -100.58 68.1753 85.2732 60.6107 118.401 ENERGY: 790950 2940.8842 12557.3520 6454.1302 266.8853 -120841.1079 1372.0013 0.0000 0.0000 31749.9248 -65499.9302 309.1760 -65275.4219 -65288.5915 310.7680 -117.3302 -91.1022 458816.6752 54.4966 54.2013 WRITING COORDINATES TO DCD FILE AT STEP 791000 WRITING COORDINATES TO RESTART FILE AT STEP 791000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 791000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 791000 418.467 -168.315 -200.306 -168.315 348.774 -64.3034 -200.306 -64.3034 11.5974 GPRESSURE: 791000 457.73 -49.0674 -214.284 -163.644 346.703 -94.9943 -156.983 -68.7112 22.6659 PRESSAVG: 791000 44.5316 -125.8 120.779 -125.8 71.1524 -70.0649 120.779 -70.0649 1.51143 GPRESSAVG: 791000 42.8392 -114.766 132.856 -134.29 72.7672 -83.8465 117.855 -67.3041 4.54964 TIMING: 791000 CPU: 1124.23, 0.0289215/step Wall: 1124.23, 0.0289215/step, 1.69512 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: 791000 2769.0024 12493.9579 6517.3452 270.7003 -121115.4374 1636.4260 0.0000 0.0000 31801.1614 -65626.8442 309.6750 -65404.0501 -65410.5798 310.7705 259.6128 275.6996 458185.8907 39.0651 40.0520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 791000 PRESSURE: 791050 -254.824 80.1329 -22.2401 80.1329 -243.917 57.5386 -22.2401 57.5386 -298.653 GPRESSURE: 791050 -230.166 108.609 86.0965 53.8944 -94.708 -13.5635 -9.00613 34.4299 -422.673 PRESSAVG: 791050 -25.4545 73.7779 -15.9444 73.7779 72.806 23.9522 -15.9444 23.9522 -85.2762 GPRESSAVG: 791050 -26.107 70.4935 -19.0884 86.7931 75.4559 30.0454 -18.3218 21.3549 -83.7836 ENERGY: 791050 2915.4810 12427.8910 6548.8040 270.9159 -120800.1646 1415.2958 0.0000 0.0000 31769.2682 -65452.5087 309.3644 -65230.2458 -65235.9954 310.2650 -265.7982 -249.1823 458623.1312 -12.6416 -11.4782 PRESSURE: 791100 -398.925 384.978 -257.528 384.978 99.4244 151.016 -257.528 151.016 -178.3 GPRESSURE: 791100 -286.108 371.757 -78.6409 190.552 -69.3909 163.925 -81.4916 62.2065 -94.2333 PRESSAVG: 791100 -129.695 82.2575 -29.654 82.2575 -118.311 62.8135 -29.654 62.8135 23.7574 GPRESSAVG: 791100 -124.554 82.6211 -34.2946 82.0773 -118.772 62.0929 -31.5442 47.6753 21.1385 ENERGY: 791100 2858.7978 12558.3603 6492.9005 285.3198 -120522.2287 1143.8429 0.0000 0.0000 31630.7090 -65552.2984 308.0151 -65331.2975 -65328.5166 310.0531 -159.2668 -149.9109 458337.8762 -74.7497 -74.0623 PRESSURE: 791150 159.18 -126.619 -22.3975 -126.619 -228.369 -121.815 -22.3975 -121.815 -30.3031 GPRESSURE: 791150 76.4794 -78.9993 96.5712 -152.668 -89.8012 -43.7862 40.5764 -128.346 -13.9982 PRESSAVG: 791150 -16.806 -110.193 39.725 -110.193 -215.221 -49.327 39.725 -49.327 80.0003 GPRESSAVG: 791150 -25.7745 -122.244 31.3432 -105.85 -212.418 -50.1703 48.7978 -44.6148 89.7303 ENERGY: 791150 2911.3075 12428.9435 6524.3957 283.0212 -120893.9290 1358.4769 0.0000 0.0000 31811.6790 -65576.1052 309.7774 -65353.9334 -65354.1275 309.5204 -33.1641 -9.1067 457996.2100 -50.6756 -49.4874 PRESSURE: 791200 -351.152 -305.43 10.0561 -305.43 -352.378 77.6534 10.0561 77.6534 143.741 GPRESSURE: 791200 -232.618 -324.861 2.3749 -201.385 -307.671 96.115 -3.95925 115.738 100.265 PRESSAVG: 791200 40.1378 -127.315 -90.5969 -127.315 -189.903 93.8153 -90.5969 93.8153 -12.1495 GPRESSAVG: 791200 40.6447 -113.718 -89.7051 -127.374 -186.063 104.315 -90.7785 99.9399 -17.1345 ENERGY: 791200 2948.0227 12399.9080 6531.2926 258.6097 -120910.9978 1350.0293 0.0000 0.0000 31717.8553 -65705.2802 308.8637 -65477.4217 -65499.1982 309.3201 -186.5961 -146.6748 457636.7126 -53.9717 -54.1843 PRESSURE: 791250 113.061 112.076 130.978 112.076 -330.122 -228.581 130.978 -228.581 -38.2341 GPRESSURE: 791250 22.3405 5.14575 39.7868 96.6217 -270.281 -180.896 69.2504 -88.3826 78.8044 PRESSAVG: 791250 69.7869 9.82413 92.1787 9.82413 -134.724 82.0451 92.1787 82.0451 14.3292 GPRESSAVG: 791250 68.1116 13.5332 93.6519 3.96449 -133.911 85.4055 82.7968 86.729 13.2043 ENERGY: 791250 2874.1182 12273.8406 6523.8585 250.5619 -120827.5253 1400.0194 0.0000 0.0000 31733.8506 -65771.2762 309.0195 -65553.4971 -65539.3423 308.2980 -85.0985 -56.3787 457989.4108 -16.8695 -17.5317 PRESSURE: 791300 -229.451 -140.012 -65.6274 -140.012 178.533 -224.016 -65.6274 -224.016 255.989 GPRESSURE: 791300 -117.834 -181.753 -86.948 -48.8527 60.2893 -296.732 7.16373 -310.889 280.335 PRESSAVG: 791300 111.728 -119.207 -148.721 -119.207 -46.0093 -128.697 -148.721 -128.697 109.971 GPRESSAVG: 791300 120.555 -124.847 -150.849 -110.967 -56.7712 -128.45 -149.447 -128.783 104.006 ENERGY: 791300 2810.8148 12438.2550 6483.6425 241.3334 -120949.0037 1375.0193 0.0000 0.0000 31700.8780 -65899.0606 308.6984 -65680.4134 -65675.0446 308.1891 68.3570 74.2634 458887.6071 58.5629 55.9302 PRESSURE: 791350 -76.4159 -77.7491 -181.873 -77.7491 116.172 33.8973 -181.873 33.8973 468.101 GPRESSURE: 791350 17.9819 -112.863 -190.145 -7.11308 171.667 -33.876 -239.678 -15.9105 466.524 PRESSAVG: 791350 -2.81255 -13.7692 -115.409 -13.7692 -71.3955 84.6121 -115.409 84.6121 64.6637 GPRESSAVG: 791350 -3.79387 -23.1159 -112.047 -23.054 -64.6166 82.8974 -111.452 72.9621 59.883 ENERGY: 791350 2892.6774 12417.4939 6505.0481 244.6530 -121466.0422 1801.1721 0.0000 0.0000 31807.0797 -65797.9181 309.7326 -65574.8593 -65586.1036 309.3594 169.2859 218.7244 458862.9719 -3.1814 -2.8425 PRESSURE: 791400 -624.399 31.9488 -194.428 31.9488 -279.425 -280.309 -194.428 -280.309 -78.1036 GPRESSURE: 791400 -607.123 82.0272 -81.9499 -116.776 -325.766 -258.875 -142.947 -175.954 -23.3429 PRESSAVG: 791400 -18.124 -61.0365 -43.4086 -61.0365 70.7232 -59.4581 -43.4086 -59.4581 -60.7823 GPRESSAVG: 791400 -20.8673 -57.05 -34.3739 -54.3367 64.7687 -55.3769 -53.918 -64.0187 -56.9105 ENERGY: 791400 2932.9359 12358.5508 6490.0807 258.5039 -120727.7325 1270.5695 0.0000 0.0000 31746.7376 -65670.3540 309.1450 -65450.5982 -65448.5194 309.1361 -327.3093 -318.7438 458667.9284 -2.7277 -4.3364 PRESSURE: 791450 -782.936 19.6979 -224.408 19.6979 -373.246 -409.562 -224.408 -409.562 -364.536 GPRESSURE: 791450 -728.072 2.48306 -117.236 -9.30797 -404.177 -242.374 -267.937 -340.938 -318.61 PRESSAVG: 791450 -143.525 -27.0537 -66.4011 -27.0537 -21.2027 -62.0067 -66.4011 -62.0067 4.19284 GPRESSAVG: 791450 -140.123 -24.7386 -68.3443 -34.0921 -23.8493 -64.9928 -60.8939 -61.7788 3.9773 ENERGY: 791450 2874.8433 12492.5472 6490.0283 255.0450 -120711.4265 1186.2904 0.0000 0.0000 31674.8204 -65737.8519 308.4447 -65516.5962 -65517.1675 308.8180 -506.9062 -483.6195 458297.7642 -53.5117 -53.3316 PRESSURE: 791500 199.676 -48.6625 -347.013 -48.6625 304.054 0.190809 -347.013 0.190809 580.664 GPRESSURE: 791500 169.988 -53.3737 -319.169 -79.6503 388.967 67.4737 -148.406 51.7866 572.325 PRESSAVG: 791500 69.0575 -13.3188 26.0065 -13.3188 12.5516 8.56334 26.0065 8.56334 186.591 GPRESSAVG: 791500 61.7409 -17.6841 22.7149 -11.1975 10.1536 9.0328 29.0766 10.6607 188.395 TIMING: 791500 CPU: 1138.83, 0.0291966/step Wall: 1138.83, 0.0291966/step, 1.70719 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: 791500 2928.7916 12421.4185 6519.3835 252.7798 -121302.0940 1576.2168 0.0000 0.0000 31991.0163 -65612.4875 311.5237 -65393.2780 -65385.5351 309.5519 361.4645 377.0934 457837.3533 89.4000 86.7632 PRESSURE: 791550 -56.1533 -48.0118 1.68178 -48.0118 85.7413 26.1639 1.68178 26.1639 -383.639 GPRESSURE: 791550 -46.6327 -178.812 -28.8228 4.28122 235.154 -14.3152 32.5745 -87.3707 -408.377 PRESSAVG: 791550 68.5692 -34.595 -69.6992 -34.595 81.7977 68.2258 -69.6992 68.2258 -27.8547 GPRESSAVG: 791550 61.2778 -32.3804 -67.4884 -19.7365 89.791 63.7858 -82.9856 60.9936 -27.3432 ENERGY: 791550 2898.4749 12443.6863 6539.6291 264.5407 -121238.9087 1527.4025 0.0000 0.0000 32058.2785 -65506.8967 312.1787 -65289.7023 -65272.4608 310.6924 -118.0169 -73.2853 458460.9713 40.8374 41.2419 PRESSURE: 791600 137.285 53.6408 -138.635 53.6408 161.678 -280.979 -138.635 -280.979 -276.666 GPRESSURE: 791600 192.686 -1.92166 -62.6657 94.9215 123.217 -195.349 -45.7346 -126.106 -207.054 PRESSAVG: 791600 74.0535 -33.8919 -19.5993 -33.8919 231.518 2.94656 -19.5993 2.94656 35.3816 GPRESSAVG: 791600 75.5958 -41.5954 -18.3813 -47.871 231.581 9.39637 -15.7422 17.0126 31.8908 ENERGY: 791600 2920.8135 12486.5945 6560.3583 269.5910 -121234.5032 1589.9755 0.0000 0.0000 31932.3654 -65474.8050 310.9526 -65254.2092 -65247.9729 310.9334 7.4323 36.2833 458646.8074 113.6509 113.0225 PRESSURE: 791650 268.572 -124.141 211.419 -124.141 378.677 144.21 211.419 144.21 -103.502 GPRESSURE: 791650 308.367 -31.5671 332.435 -81.4253 455.372 103.801 166.887 130.047 -135.856 PRESSAVG: 791650 7.03095 138.021 27.4682 138.021 123.097 58.5603 27.4682 58.5603 -83.1295 GPRESSAVG: 791650 7.74687 142.68 35.7137 139.703 124.982 58.5687 27.6956 50.095 -83.7625 ENERGY: 791650 2911.7681 12480.0927 6583.0952 275.1300 -120991.3439 1468.0038 0.0000 0.0000 31917.3858 -65355.8684 310.8067 -65133.4944 -65135.0773 310.5756 181.2491 209.2940 459124.1402 15.6661 16.3220 PRESSURE: 791700 533.081 180.447 80.5339 180.447 -250.525 -112.675 80.5339 -112.675 -35.4518 GPRESSURE: 791700 496.343 252.991 191.691 166.417 -193.337 23.6575 -135.197 -128.84 33.5003 PRESSAVG: 791700 82.2784 51.1979 -28.0339 51.1979 112.776 -74.7824 -28.0339 -74.7824 -3.31957 GPRESSAVG: 791700 79.759 53.7645 -34.849 49.8121 109.665 -75.2644 -31.3404 -68.5699 -0.216172 ENERGY: 791700 2815.2100 12413.8630 6588.1208 280.3544 -121014.8652 1547.6055 0.0000 0.0000 31973.7402 -65395.9712 311.3555 -65174.6851 -65174.2837 309.6315 82.3680 112.1685 458977.5529 63.9118 63.0693 PRESSURE: 791750 366.628 228.88 -107.851 228.88 58.0034 212.191 -107.851 212.191 -458.801 GPRESSURE: 791750 331.229 149.365 -173.184 250.178 -26.125 84.8877 -142.778 173.341 -227.296 PRESSAVG: 791750 150.789 62.6884 -49.3125 62.6884 -2.71694 23.027 -49.3125 23.027 124.628 GPRESSAVG: 791750 155.857 51.9986 -49.2009 58.22 1.34531 31.4027 -48.8648 16.2793 118.394 ENERGY: 791750 2956.1468 12486.0161 6540.7127 233.2039 -120667.7990 1329.0832 0.0000 0.0000 31701.9321 -65420.7041 308.7087 -65197.1339 -65205.3818 309.7543 -11.3901 25.9362 459161.5199 90.9000 91.8654 PRESSURE: 791800 -13.126 -160.486 75.6946 -160.486 57.9893 11.3208 75.6946 11.3208 195.463 GPRESSURE: 791800 -50.4035 -48.583 17.9877 -138.567 162.865 -73.257 165.73 150.27 146.768 PRESSAVG: 791800 -60.5915 21.6786 149.203 21.6786 28.561 -39.0156 149.203 -39.0156 9.45392 GPRESSAVG: 791800 -57.6191 19.4379 142.897 25.9608 24.822 -54.0064 160.659 -37.454 13.1329 ENERGY: 791800 2829.8534 12374.4730 6550.5905 257.5011 -120619.4772 1353.8832 0.0000 0.0000 31662.1437 -65591.0324 308.3212 -65369.2481 -65370.8941 310.4008 80.1089 86.4100 459486.0098 -7.5255 -6.5547 PRESSURE: 791850 -203.992 195.501 -48.8818 195.501 -46.4341 -274.161 -48.8818 -274.161 290.394 GPRESSURE: 791850 -160.303 123.428 -123.202 187.921 -48.8587 -151.641 -88.9582 -295.555 338.317 PRESSAVG: 791850 -68.7846 -9.97583 1.62326 -9.97583 -109.134 -40.7289 1.62326 -40.7289 -123.933 GPRESSAVG: 791850 -68.1457 -2.56591 10.1524 -18.2652 -104.115 -36.1652 -5.75132 -27.0877 -135.816 ENERGY: 791850 2897.6091 12443.7488 6527.6403 262.2899 -121084.0488 1534.2656 0.0000 0.0000 31821.9587 -65596.5365 309.8775 -65374.1189 -65381.9500 309.3148 13.3229 43.0519 459309.6679 -100.6172 -102.6923 PRESSURE: 791900 67.2466 -212.009 -94.2021 -212.009 325.24 48.486 -94.2021 48.486 477.309 GPRESSURE: 791900 30.4517 -240.873 -191.194 -107.655 322.089 88.5053 -145.768 -105.092 605.286 PRESSAVG: 791900 89.572 -92.057 -57.6084 -92.057 -71.7397 83.8564 -57.6084 83.8564 47.9402 GPRESSAVG: 791900 86.4365 -104.731 -56.8395 -86.8775 -77.8078 81.3905 -63.9594 76.011 57.2319 ENERGY: 791900 2862.1308 12344.1259 6525.3179 257.8605 -120896.5384 1383.2603 0.0000 0.0000 31913.5693 -65610.2737 310.7696 -65389.4415 -65392.3044 310.3081 289.9319 319.2758 458488.2431 21.9241 21.9536 PRESSURE: 791950 -497.621 205.429 -15.8317 205.429 -214.067 214.923 -15.8317 214.923 -345.345 GPRESSURE: 791950 -567.381 264.206 23.261 191.058 -38.7289 187.58 -237.806 227.207 -381.362 PRESSAVG: 791950 -66.3757 18.0048 -128.195 18.0048 -75.8329 67.3386 -128.195 67.3386 -2.48956 GPRESSAVG: 791950 -70.2462 22.6127 -134.361 15.0042 -72.0388 68.1118 -132.53 64.5642 1.21474 ENERGY: 791950 2892.2733 12404.3703 6537.0931 256.9902 -120500.7597 1153.5529 0.0000 0.0000 31797.3861 -65459.0937 309.6382 -65240.3154 -65235.5966 309.6637 -352.3441 -329.1575 459055.9151 -48.2327 -47.0234 WRITING COORDINATES TO DCD FILE AT STEP 792000 WRITING COORDINATES TO RESTART FILE AT STEP 792000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 792000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 792000 -20.215 -29.582 -32.1554 -29.582 90.4827 111.343 -32.1554 111.343 -79.9109 GPRESSURE: 792000 89.1112 -52.2409 -85.7432 -105.746 16.1535 212.513 94.7636 105.608 -14.4392 PRESSAVG: 792000 -87.5087 50.4126 -142.657 50.4126 -2.02363 46.2654 -142.657 46.2654 -48.0532 GPRESSAVG: 792000 -82.4726 39.3554 -140.469 57.5317 -7.98721 46.7949 -126.191 42.0939 -52.9861 TIMING: 792000 CPU: 1153.32, 0.0289794/step Wall: 1153.32, 0.0289794/step, 1.69047 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: 792000 2837.1159 12409.2428 6564.7840 251.4976 -120554.2230 1458.2017 0.0000 0.0000 31560.6228 -65472.7583 307.3326 -65250.3642 -65255.0480 309.2288 -3.2144 30.2752 458761.8595 -45.8618 -47.8153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 792000 PRESSURE: 792050 501.867 74.4948 28.0615 74.4948 -25.4953 -2.99715 28.0615 -2.99715 -0.878819 GPRESSURE: 792050 480.703 -86.1981 -45.7452 246.058 57.1442 -60.4618 51.3385 79.186 21.0073 PRESSAVG: 792050 64.0124 103.267 6.02624 103.267 72.9687 -31.1368 6.02624 -31.1368 -3.8628 GPRESSAVG: 792050 53.3435 106.781 9.03706 97.222 73.3953 -45.0546 -11.168 -14.6999 0.52983 ENERGY: 792050 2884.8375 12383.3597 6555.4120 265.1122 -120729.0502 1417.8456 0.0000 0.0000 31805.6300 -65416.8531 309.7185 -65200.5364 -65182.7876 309.3813 158.4977 186.2849 459438.9051 44.3728 42.4229 PRESSURE: 792100 -476.232 -79.5591 -79.4567 -79.5591 47.6772 -142.395 -79.4567 -142.395 -66.8066 GPRESSURE: 792100 -431.899 58.9256 -220.128 -31.4581 74.2115 -281.6 -183.457 16.1946 -83.0989 PRESSAVG: 792100 5.39258 25.2655 -103.27 25.2655 54.6337 79.0492 -103.27 79.0492 74.7447 GPRESSAVG: 792100 5.07976 31.9463 -95.669 30.1433 62.2104 85.8304 -98.7086 76.0327 66.9577 ENERGY: 792100 2832.8956 12358.7426 6523.7462 252.5326 -120739.4058 1477.2660 0.0000 0.0000 31992.5583 -65301.6645 311.5387 -65078.9439 -65087.4202 311.0754 -165.1205 -146.9289 459630.2915 44.9237 44.7493 PRESSURE: 792150 -142.812 -22.1774 -73.5879 -22.1774 -315.404 186.425 -73.5879 186.425 18.4294 GPRESSURE: 792150 -116.632 -45.8959 -99.5345 -18.3289 -227.085 290.473 -44.3925 326.166 -57.5923 PRESSAVG: 792150 -167.012 44.1726 -121.907 44.1726 -5.78088 94.8688 -121.907 94.8688 -79.2147 GPRESSAVG: 792150 -168.957 47.6217 -126.4 24.0886 -8.38819 107.591 -120.211 92.9885 -80.29 ENERGY: 792150 2879.3098 12491.9892 6546.2114 263.4637 -120426.2744 1094.0377 0.0000 0.0000 31896.3154 -65254.9472 310.6015 -65033.3052 -65034.5830 309.9266 -146.5954 -133.7696 459511.7724 -84.0026 -85.8785 PRESSURE: 792200 -7.13119 -33.2934 170.751 -33.2934 -510.656 92.2001 170.751 92.2001 -117.641 GPRESSURE: 792200 -12.1371 24.4467 150.539 -40.4341 -547.901 -50.2245 150.154 240.368 50.0284 PRESSAVG: 792200 -247.926 4.63211 66.2684 4.63211 -222.339 105.716 66.2684 105.716 -73.0729 GPRESSAVG: 792200 -251.237 7.52266 73.189 11.1344 -228.185 98.153 61.8326 119.13 -62.5224 ENERGY: 792200 2875.3186 12327.3134 6558.6402 252.9967 -120486.4923 1268.0460 0.0000 0.0000 31771.2202 -65432.9571 309.3834 -65211.7973 -65210.8584 309.8525 -211.8095 -170.0033 460590.5699 -181.1127 -180.6483 PRESSURE: 792250 69.8956 -126.076 0.372715 -126.076 115.03 160.252 0.372715 160.252 -2.66838 GPRESSURE: 792250 144.544 -49.6003 36.4707 -170.747 121.143 49.1244 4.02472 237.302 -10.9467 PRESSAVG: 792250 -90.469 -7.76939 88.5307 -7.76939 -246.771 79.5887 88.5307 79.5887 6.56862 GPRESSAVG: 792250 -92.1605 -14.1834 82.1973 -2.46877 -252.681 79.3314 95.2796 69.1448 14.1317 ENERGY: 792250 2849.3217 12483.3213 6575.0914 254.4118 -120997.8021 1357.5305 0.0000 0.0000 31991.9429 -65486.1826 311.5328 -65264.2485 -65263.9872 310.2674 60.7525 84.9134 459899.6048 -110.2238 -110.2365 PRESSURE: 792300 -332.213 -159.694 -125.505 -159.694 142.381 131.508 -125.505 131.508 243.602 GPRESSURE: 792300 -255.017 -214.747 -36.002 -196.313 103.038 219.991 -202.295 168.352 319.162 PRESSAVG: 792300 33.7625 20.6489 -11.0905 20.6489 -4.35666 66.1512 -11.0905 66.1512 25.1472 GPRESSAVG: 792300 28.0419 19.2688 -10.6786 21.4838 0.460672 71.1881 -12.7358 73.9256 22.5785 ENERGY: 792300 2864.6069 12415.3877 6609.9439 268.3904 -121042.3944 1633.1902 0.0000 0.0000 31781.6036 -65469.2718 309.4845 -65243.5445 -65258.1135 309.8628 17.9234 55.7277 459279.8008 18.1844 17.0270 PRESSURE: 792350 196.168 70.3159 188.424 70.3159 -264.412 85.8163 188.424 85.8163 594.577 GPRESSURE: 792350 106.446 51.719 223.984 94.1027 -236.61 -51.3079 20.5503 25.7425 683.45 PRESSAVG: 792350 -82.3901 10.0774 -88.1758 10.0774 -35.4165 29.0721 -88.1758 29.0721 95.3336 GPRESSAVG: 792350 -83.3592 18.0543 -86.2058 2.46914 -33.012 32.2233 -96.2359 14.8736 96.0751 ENERGY: 792350 2832.1091 12423.7911 6545.5814 246.9902 -120571.3973 1372.6468 0.0000 0.0000 31782.2672 -65368.0115 309.4910 -65143.2847 -65158.1487 309.3694 175.4444 184.4288 458574.0014 -7.4910 -6.7654 LDB: TIME 1171.59 LOAD: AVG 2.65331 MAX 2.76108 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.806122 LDB: TIME 1171.59 LOAD: AVG 2.65331 MAX 2.70533 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.806122 PRESSURE: 792400 215.484 -128.892 -82.265 -128.892 -161.397 132.035 -82.265 132.035 616.092 GPRESSURE: 792400 252.28 -48.1234 30.0341 -197.772 -172.868 48.2368 -45.1458 88.9833 708.248 PRESSAVG: 792400 -161.524 34.2123 -50.1999 34.2123 -74.4264 -103.787 -50.1999 -103.787 25.2901 GPRESSAVG: 792400 -155.357 30.0879 -58.1873 40.7829 -82.0546 -110.81 -41.3121 -95.1964 24.4128 ENERGY: 792400 2899.9907 12599.6853 6549.5211 267.3041 -120744.6587 1468.7625 0.0000 0.0000 31748.7998 -65210.5952 309.1651 -64984.1923 -65003.2585 309.9281 223.3930 262.5533 458284.8275 -70.2201 -70.9995 PRESSURE: 792450 466.619 -35.6176 -193.562 -35.6176 -180.875 279.905 -193.562 279.905 -304.246 GPRESSURE: 792450 480.309 -143.173 65.9165 -59.574 -122.917 81.1732 -369.774 319.774 -258.544 PRESSAVG: 792450 195.352 24.4086 54.7057 24.4086 22.0094 123.146 54.7057 123.146 130.839 GPRESSAVG: 792450 191.992 26.6252 67.0704 15.9077 29.4773 120.156 52.5282 116.087 125.331 ENERGY: 792450 2882.5954 12486.2862 6510.4905 269.5004 -120789.1729 1611.4317 0.0000 0.0000 31736.7654 -65292.1033 309.0479 -65067.9362 -65071.6431 311.0442 -6.1677 32.9493 459332.9281 116.0670 115.6000 PRESSURE: 792500 74.554 -92.5481 -329.331 -92.5481 66.4765 19.1282 -329.331 19.1282 -444.226 GPRESSURE: 792500 40.9166 -7.86932 -248.219 -62.0569 109.882 29.0045 -463.24 129.087 -402.829 PRESSAVG: 792500 94.2826 21.6391 -83.3772 21.6391 66.5805 7.49025 -83.3772 7.49025 -26.6253 GPRESSAVG: 792500 91.8437 21.0838 -93.3681 33.7433 57.8285 9.89996 -74.5931 10.885 -23.9109 TIMING: 792500 CPU: 1167.75, 0.0288676/step Wall: 1167.75, 0.0288676/step, 1.67993 hours remaining, 81452 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 792500 2941.2902 12503.1858 6532.6295 252.2871 -120879.4238 1481.2845 0.0000 0.0000 32131.9110 -65036.8357 312.8957 -64813.1771 -64816.3864 310.7536 -101.0652 -84.0102 459545.7952 44.7459 41.9204 PRESSURE: 792550 49.676 72.0526 23.883 72.0526 -47.5933 -333.301 23.883 -333.301 122.913 GPRESSURE: 792550 108.957 98.2719 -9.21793 41.9956 -79.1739 -279.635 69.6031 -250.536 179.483 PRESSAVG: 792550 143.408 94.9951 -79.3497 94.9951 -6.45231 -60.8392 -79.3497 -60.8392 -19.952 GPRESSAVG: 792550 144.037 97.6867 -73.4455 86.11 0.203748 -59.6836 -78.2811 -48.3926 -21.3164 ENERGY: 792550 2919.5599 12564.9952 6579.2736 257.1572 -120621.0736 1414.3349 0.0000 0.0000 31813.4004 -65072.3524 309.7941 -64850.2714 -64844.2623 311.7284 41.6650 69.7556 459627.0074 39.0013 40.9747 PRESSURE: 792600 -97.588 266.25 54.0742 266.25 -19.2964 230.053 54.0742 230.053 -332.576 GPRESSURE: 792600 -53.3796 218.862 15.459 162.854 38.6896 175.397 157.967 197.812 -377.231 PRESSAVG: 792600 48.5358 63.2658 -32.7371 63.2658 -13.3442 60.7062 -32.7371 60.7062 30.819 GPRESSAVG: 792600 54.5706 58.8143 -32.7141 59.5532 -21.0238 53.7814 -36.7041 46.9048 28.5426 ENERGY: 792600 2895.8792 12590.0625 6514.3759 253.7227 -120714.1034 1383.8624 0.0000 0.0000 32101.2693 -64974.9313 312.5974 -64752.0585 -64750.2335 311.4866 -149.8203 -130.6403 458860.9048 22.0035 20.6965 PRESSURE: 792650 143.562 -253.245 112.297 -253.245 -105.256 443.354 112.297 443.354 107.275 GPRESSURE: 792650 179.145 -183.621 -60.1779 -131.63 -62.4723 431.841 127.664 403.224 80.2501 PRESSAVG: 792650 128.565 30.5543 -82.858 30.5543 -199.01 -86.8553 -82.858 -86.8553 52.7391 GPRESSAVG: 792650 129.203 20.8014 -88.3534 41.9898 -196.019 -76.6911 -82.1416 -83.6193 45.2448 ENERGY: 792650 2876.4510 12560.4152 6521.5875 260.1143 -120763.3564 1458.6824 0.0000 0.0000 32148.7261 -64937.3799 313.0595 -64714.5565 -64709.4566 312.7054 48.5269 65.6409 458318.5712 -5.9016 -7.1905 PRESSURE: 792700 30.8928 -86.1022 345.159 -86.1022 34.0469 -48.4779 345.159 -48.4779 41.9174 GPRESSURE: 792700 103.038 -73.314 404.703 93.4806 42.4484 -203.943 454.211 -40.8271 -24.3508 PRESSAVG: 792700 162.08 -21.9481 -5.13664 -21.9481 119.188 -1.15665 -5.13664 -1.15665 42.8543 GPRESSAVG: 792700 162.635 -17.3377 -2.8769 -33.4655 110.716 -4.12136 -6.09242 -2.83583 50.992 ENERGY: 792700 2954.2353 12627.4595 6549.5881 243.4291 -120789.8368 1276.0713 0.0000 0.0000 32050.5527 -65088.5009 312.1035 -64863.8047 -64865.9515 311.9257 35.6190 40.3786 458257.3412 108.0407 108.1141 PRESSURE: 792750 41.5097 -202.734 217.201 -202.734 -28.687 -51.3662 217.201 -51.3662 -164.12 GPRESSURE: 792750 31.9307 -132.023 238.404 -371.617 119.394 -22.2958 278.783 62.438 -240.188 PRESSAVG: 792750 189.711 -67.4819 98.8637 -67.4819 242.941 -30.0883 98.8637 -30.0883 42.1002 GPRESSAVG: 792750 188.233 -60.9796 83.5779 -64.8622 249.906 -27.7989 89.7376 -31.6336 37.6583 ENERGY: 792750 2913.4893 12542.4793 6518.5997 263.3203 -121037.7449 1637.3410 0.0000 0.0000 32157.8543 -65004.6609 313.1484 -64778.0983 -64788.3620 312.5896 -50.4323 -29.6211 458166.6707 158.2509 158.5990 PRESSURE: 792800 -134.146 -153.119 -30.5196 -153.119 -43.6513 -235.922 -30.5196 -235.922 323.086 GPRESSURE: 792800 -165.844 -129.508 90.3384 -43.799 45.7163 -296.799 -66.8872 -330.852 323.343 PRESSAVG: 792800 8.32322 -41.4001 50.1094 -41.4001 285.938 1.37204 50.1094 1.37204 58.2031 GPRESSAVG: 792800 12.9657 -39.6284 63.988 -53.0342 283.966 1.73579 53.8259 -0.514693 62.5093 ENERGY: 792800 2925.6272 12468.4129 6536.4773 263.6290 -120758.1448 1464.8582 0.0000 0.0000 32141.9773 -64957.1630 312.9938 -64731.9909 -64738.6346 312.2761 48.4296 67.7385 458486.2934 117.4881 119.8138 PRESSURE: 792850 -356.953 73.2143 -59.5883 73.2143 -111.919 38.7326 -59.5883 38.7326 -325.983 GPRESSURE: 792850 -358.845 119.285 -41.5177 83.3084 -3.28983 149.326 -39.5996 -121.449 -376.817 PRESSAVG: 792850 26.6171 48.2549 -109.486 48.2549 -92.637 -93.3629 -109.486 -93.3629 18.7339 GPRESSAVG: 792850 21.5152 37.1145 -106.994 64.3588 -80.064 -107.04 -112.886 -102.077 17.7118 ENERGY: 792850 2825.7133 12588.5947 6603.0513 272.2596 -120179.0965 914.9435 0.0000 0.0000 32082.9578 -64891.5765 312.4190 -64669.3543 -64661.5651 312.2280 -264.9517 -246.3172 459695.8214 -15.7620 -13.6123 PRESSURE: 792900 -260.438 109.337 60.7307 109.337 67.1423 -16.5299 60.7307 -16.5299 -44.0686 GPRESSURE: 792900 -217.107 44.6229 34.1176 128.465 117.408 121.726 169.575 -10.3468 -46.0917 PRESSAVG: 792900 -146.424 27.1745 -3.05741 27.1745 -225.766 101.381 -3.05741 101.381 -113.774 GPRESSAVG: 792900 -144.217 30.3153 -6.00475 24.5727 -226.333 114.114 -9.63731 110.616 -111.673 ENERGY: 792900 2939.2787 12447.1075 6578.7363 258.1382 -120706.0282 1366.1199 0.0000 0.0000 32291.2291 -64825.4185 314.4472 -64602.3269 -64598.5083 312.3472 -79.1214 -48.5969 459320.1927 -161.9881 -160.7413 PRESSURE: 792950 -463.311 -130.394 3.08676 -130.394 -62.7509 -136.517 3.08676 -136.517 -433.783 GPRESSURE: 792950 -456.065 -113.45 -56.8435 -84.6243 -68.3159 -322.956 172.33 -113.492 -359.53 PRESSAVG: 792950 41.2898 8.19656 0.624761 8.19656 -7.26849 -12.3727 0.624761 -12.3727 58.9939 GPRESSAVG: 792950 43.2015 16.6442 -5.85259 -13.225 -12.2408 -24.4336 -1.04754 -11.5256 64.9383 ENERGY: 792950 2956.3200 12634.6055 6556.9720 257.1988 -120455.9393 1193.0409 0.0000 0.0000 31957.8677 -64899.9343 311.2009 -64674.9837 -64675.7808 312.4183 -319.9481 -294.6369 459567.1082 31.0051 31.9663 PRESSURE: 793000 -393.078 186.655 -77.7512 186.655 -46.9709 -15.5596 -77.7512 -15.5596 307.307 GPRESSURE: 793000 -309.611 146.96 -271.548 124.35 49.7605 -119.484 44.1072 -56.4091 176.659 PRESSAVG: 793000 -105.024 -114.157 83.626 -114.157 -30.7957 12.8688 83.626 12.8688 -42.1574 GPRESSAVG: 793000 -95.7447 -125.687 80.1956 -102.067 -34.9301 5.07314 94.1893 10.2694 -52.0058 TIMING: 793000 CPU: 1182.15, 0.0287983/step Wall: 1182.15, 0.0287983/step, 1.6719 hours remaining, 81558 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 793000 2922.6277 12564.4233 6566.5635 251.2070 -120625.1588 1320.7658 0.0000 0.0000 31978.9762 -65020.5954 311.4065 -64794.5410 -64801.3895 311.4307 -44.2472 -27.7306 459963.5802 -59.3255 -60.8935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 793000 WRITING COORDINATES TO DCD FILE AT STEP 793000 WRITING COORDINATES TO RESTART FILE AT STEP 793000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 793000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 793050 151.056 168.942 175.063 168.942 109.723 138.865 175.063 138.865 -95.0838 GPRESSURE: 793050 271.81 206.389 134.161 236.636 71.375 174.099 125.501 317.333 -116.815 PRESSAVG: 793050 -9.87582 173.702 2.6082 173.702 -59.525 -29.7831 2.6082 -29.7831 -84.5105 GPRESSAVG: 793050 -16.6551 170.96 1.52722 168.66 -65.2848 -28.4729 -16.0203 -22.7258 -78.8985 ENERGY: 793050 2930.2504 12550.8871 6543.5329 266.0181 -120606.2728 1297.9923 0.0000 0.0000 32180.4532 -64837.1387 313.3684 -64613.6324 -64612.0649 312.5322 55.2315 75.4569 459574.4057 -51.3038 -53.6128 PRESSURE: 793100 -123.121 -49.4256 -30.7844 -49.4256 161.362 146.493 -30.7844 146.493 -527.968 GPRESSURE: 793100 -46.1794 -13.5319 -98.578 -178.947 175.992 127.432 -1.78161 197.712 -481.153 PRESSAVG: 793100 57.4086 106.901 -7.2857 106.901 -65.4599 112.07 -7.2857 112.07 25.3876 GPRESSAVG: 793100 56.1174 105.343 1.49903 99.7511 -58.7793 123.017 -2.23585 115.11 24.9389 ENERGY: 793100 2895.5877 12577.2891 6535.7250 246.4319 -120527.7245 1227.8696 0.0000 0.0000 32079.9891 -64964.8320 312.3901 -64741.1464 -64739.9148 311.8323 -163.2424 -117.1135 459606.9433 5.7788 7.4257 PRESSURE: 793150 -38.6832 163.745 177.227 163.745 -113.573 39.3742 177.227 39.3742 16.1747 GPRESSURE: 793150 67.4975 87.8386 335.041 179.902 -178.164 -149.518 44.1583 -25.6868 -22.1892 PRESSAVG: 793150 11.3637 1.82309 -48.6283 1.82309 -25.5471 153.057 -48.6283 153.057 82.1363 GPRESSAVG: 793150 18.2291 8.27961 -50.5257 -6.05535 -32.9941 147.465 -49.0876 146.072 79.0829 ENERGY: 793150 2872.7664 12522.2650 6562.3584 266.7607 -120744.7428 1415.2861 0.0000 0.0000 32088.3601 -65016.9461 312.4716 -64792.3960 -64795.4851 312.0310 -45.3603 -44.2853 459458.0083 22.6509 21.4393 PRESSURE: 793200 -17.4354 -20.4757 -214.274 -20.4757 -7.53452 123.657 -214.274 123.657 96.2032 GPRESSURE: 793200 44.0368 17.6433 -309.851 86.1469 15.708 293.463 -81.3908 123.771 83.3417 PRESSAVG: 793200 -29.0567 130.388 35.7061 130.388 -125.813 93.6573 35.7061 93.6573 -45.1737 GPRESSAVG: 793200 -22.1224 123.843 34.6769 136.55 -125.568 86.361 39.5672 84.3975 -48.1858 ENERGY: 793200 2911.3059 12668.4853 6567.7609 251.7452 -120529.5800 1244.4324 0.0000 0.0000 31900.5887 -64985.2615 310.6432 -64761.0041 -64765.9515 311.0783 23.7444 47.6955 460024.1774 -66.6812 -65.2920 PRESSURE: 793250 406.12 115.563 150.653 115.563 -250.433 -21.747 150.653 -21.747 -346.509 GPRESSURE: 793250 439.889 -22.3265 37.3051 198.91 -210.987 -125.136 -28.129 97.3 -378.39 PRESSAVG: 793250 132.807 37.3277 -73.0398 37.3277 -160.917 16.2622 -73.0398 16.2622 10.4055 GPRESSAVG: 793250 134.038 38.546 -85.1851 42.0007 -164.68 30.8076 -80.4817 20.9127 7.64998 ENERGY: 793250 2887.9699 12484.2402 6564.8304 248.3206 -120621.9159 1408.3428 0.0000 0.0000 31965.8755 -65062.3366 311.2789 -64843.5106 -64829.5837 311.2457 -63.6075 -49.8291 459849.0813 -5.9017 -7.6639 PRESSURE: 793300 82.8742 -295.47 148.407 -295.47 -184.913 -363.911 148.407 -363.911 157.049 GPRESSURE: 793300 129.716 -289.355 102.185 -293.891 -245.158 -308.153 201.284 -263.391 230.054 PRESSAVG: 793300 89.3682 -49.9091 38.9762 -49.9091 -72.2091 34.3518 38.9762 34.3518 27.7498 GPRESSAVG: 793300 94.4977 -47.5375 46.7726 -57.1721 -73.0769 21.2473 45.3395 42.3393 21.7662 ENERGY: 793300 2914.8721 12524.3081 6572.5353 246.2078 -120818.7188 1410.7398 0.0000 0.0000 32098.4863 -65051.5693 312.5703 -64828.1178 -64834.4781 311.6394 18.3369 38.2041 459574.6181 14.9696 14.3957 PRESSURE: 793350 -63.0861 120.172 198.428 120.172 -149.506 96.3616 198.428 96.3616 162.538 GPRESSURE: 793350 -52.4367 248.523 283.396 144.817 -107.408 125.444 53.6712 261.26 166.747 PRESSAVG: 793350 134.143 -77.5186 120.53 -77.5186 -152.913 92.4792 120.53 92.4792 13.2683 GPRESSAVG: 793350 123.477 -77.4511 115.792 -78.3572 -156.448 91.5744 121.224 103.734 25.9252 ENERGY: 793350 2969.6513 12478.2672 6474.6965 259.8046 -120684.5321 1473.6723 0.0000 0.0000 32029.7007 -64998.7395 311.9004 -64781.6625 -64766.1571 311.5316 -16.6845 2.3007 460552.9486 -1.8337 -2.3486 PRESSURE: 793400 229.997 -77.4713 221.203 -77.4713 -377.293 11.7999 221.203 11.7999 -323.619 GPRESSURE: 793400 258.761 -24.4631 191.104 -130.168 -410.378 95.6911 177.164 16.9723 -303.104 PRESSAVG: 793400 201.857 112.45 149.486 112.45 -36.667 6.80652 149.486 6.80652 -4.39782 GPRESSAVG: 793400 212.186 104.021 152.442 116.789 -34.7609 23.9294 143.923 1.86167 -14.0387 ENERGY: 793400 2938.1885 12484.6142 6556.9828 272.7440 -120518.6175 1346.1754 0.0000 0.0000 31978.7176 -64941.1950 311.4040 -64719.6146 -64720.5025 311.7540 -156.9713 -151.5735 460620.4429 53.5972 54.4620 PRESSURE: 793450 -336.491 -0.717944 -129.768 -0.717944 111.392 242.772 -129.768 242.772 -177.309 GPRESSURE: 793450 -251.832 74.9262 -188.325 -7.91399 72.9738 211.6 -100.559 42.4182 -149.002 PRESSAVG: 793450 -50.5986 69.3677 68.8846 69.3677 -14.4102 -1.3548 68.8846 -1.3548 -124.146 GPRESSAVG: 793450 -53.4576 84.4647 64.2266 69.7228 -16.8952 1.58524 70.2269 -6.88762 -117.333 ENERGY: 793450 2923.5905 12414.7329 6548.9763 249.0975 -120418.0606 1251.7379 0.0000 0.0000 32165.3306 -64864.5949 313.2212 -64645.0785 -64637.6506 311.1421 -134.1356 -109.2866 460603.2282 -63.0516 -62.5621 PRESSURE: 793500 140.501 54.0225 -313.378 54.0225 -115.26 -245.081 -313.378 -245.081 363.936 GPRESSURE: 793500 89.57 -25.9716 -322.772 65.9672 -14.3458 -209.807 -155.722 -109.905 367.56 PRESSAVG: 793500 61.5689 -71.018 52.4889 -71.018 -171.538 -55.3456 52.4889 -55.3456 42.1489 GPRESSAVG: 793500 62.5029 -83.0927 54.83 -67.3769 -172.093 -53.0052 56.9347 -58.9773 43.0735 TIMING: 793500 CPU: 1196.57, 0.0288342/step Wall: 1196.57, 0.0288342/step, 1.66998 hours remaining, 81450 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 793500 2892.6079 12516.5159 6540.4243 265.2575 -120674.7188 1559.8982 0.0000 0.0000 31985.2287 -64914.7863 311.4674 -64689.2987 -64703.1396 311.4932 129.7254 147.5948 460367.1690 -22.6066 -22.1723 PRESSURE: 793550 -39.4332 95.2487 518.817 95.2487 142.883 145.406 518.817 145.406 138.641 GPRESSURE: 793550 -72.5998 70.2215 510.925 99.3837 82.2033 117.435 455.308 108.756 286.965 PRESSAVG: 793550 65.9796 0.102284 8.82949 0.102284 -75.0444 4.67385 8.82949 4.67385 -7.71068 GPRESSAVG: 793550 59.3417 1.3095 16.6878 -6.43685 -79.7995 -1.02917 -4.83241 12.2218 1.18349 ENERGY: 793550 2926.1892 12494.7312 6527.8347 242.7688 -120661.4605 1702.0737 0.0000 0.0000 31800.4513 -64967.4115 309.6680 -64743.4742 -64750.1537 311.4905 80.6969 98.8563 460458.3109 -5.5918 -6.4248 PRESSURE: 793600 30.7063 -239.723 126.293 -239.723 -143.941 -84.3201 126.293 -84.3201 -218.033 GPRESSURE: 793600 136.524 -155.268 -41.8998 -155.308 -87.1109 -5.26705 348.293 -174.009 -261.764 PRESSAVG: 793600 -56.2792 22.4636 233.194 22.4636 155.963 -89.6257 233.194 -89.6257 -37.0084 GPRESSAVG: 793600 -51.8868 24.4055 223.241 30.2569 154.058 -94.6853 235.993 -91.5708 -41.2703 ENERGY: 793600 2900.3805 12469.6732 6568.4118 259.4722 -120872.5384 1602.7606 0.0000 0.0000 32127.0527 -64944.7874 312.8484 -64720.3997 -64724.5905 312.2739 -110.4227 -70.7836 461224.3036 20.8917 20.3003 PRESSURE: 793650 55.2737 -120.893 -24.0994 -120.893 -210.605 161.901 -24.0994 161.901 173.297 GPRESSURE: 793650 54.7811 78.1157 -101.08 -280.284 -164.343 14.6262 144.514 190.23 225.924 PRESSAVG: 793650 113.88 -19.1962 46.6983 -19.1962 -131.748 30.8181 46.6983 30.8181 -84.3715 GPRESSAVG: 793650 111.835 -5.82501 43.487 -21.2422 -133.705 39.2934 49.4141 31.5587 -78.4455 ENERGY: 793650 2907.9378 12525.0796 6567.3683 274.6481 -120785.0784 1508.3358 0.0000 0.0000 31970.9388 -65030.7701 311.3282 -64804.6836 -64816.6734 312.2346 5.9883 38.7877 460134.1808 -34.0797 -33.4385 PRESSURE: 793700 -107.193 152.234 -60.1947 152.234 21.3119 -97.2776 -60.1947 -97.2776 81.6952 GPRESSURE: 793700 -66.0975 132.823 -167.405 124.174 101.84 15.1063 64.4709 -37.3226 49.5268 PRESSAVG: 793700 -27.5968 47.1635 80.1032 47.1635 -108.729 5.68629 80.1032 5.68629 20.5843 GPRESSAVG: 793700 -22.9289 40.6206 90.0959 38.6412 -108.077 7.5378 71.1298 -8.84573 17.7134 ENERGY: 793700 2959.3684 12483.1580 6572.2541 251.3737 -120775.3451 1529.3242 0.0000 0.0000 31807.4378 -65172.4290 309.7361 -64947.4563 -64955.2187 310.7893 -1.3952 28.4233 459694.6489 -38.5807 -37.7640 PRESSURE: 793750 -22.0032 -56.1658 16.0292 -56.1658 -133.97 171.68 16.0292 171.68 -44.2906 GPRESSURE: 793750 -34.206 28.7178 -64.5589 35.2971 -207.68 70.5744 41.1608 164.839 97.6187 PRESSAVG: 793750 -117.212 -64.1962 12.4809 -64.1962 79.8239 57.3529 12.4809 57.3529 -14.7881 GPRESSAVG: 793750 -115.026 -57.1658 7.8841 -56.3011 82.9796 60.5477 25.5264 59.4896 -17.8307 ENERGY: 793750 2919.3910 12444.8475 6558.2391 270.6532 -120397.2981 1284.0634 0.0000 0.0000 31739.7945 -65180.3094 309.0774 -64954.6596 -64971.1874 310.3157 -66.7546 -48.0891 459355.0246 -17.3920 -16.6258 PRESSURE: 793800 442.326 -26.0691 -7.74994 -26.0691 -6.84568 -74.2613 -7.74994 -74.2613 284.707 GPRESSURE: 793800 423.361 69.0912 36.6901 40.1458 128.059 -147.189 25.6811 -81.8889 252.471 PRESSAVG: 793800 261.827 -30.003 48.799 -30.003 24.0839 127.841 48.799 127.841 124.362 GPRESSAVG: 793800 256.349 -42.6874 40.8528 -17.635 18.8498 122.616 44.4578 128.877 131.548 ENERGY: 793800 2803.3213 12598.8582 6513.6549 262.7080 -120806.6531 1626.5565 0.0000 0.0000 31801.4607 -65200.0936 309.6779 -64975.9114 -64991.2499 310.4114 240.0624 267.9638 458718.7317 136.7576 135.5821 PRESSURE: 793850 83.8253 78.9335 -214.494 78.9335 -186.986 -19.2 -214.494 -19.2 265.97 GPRESSURE: 793850 160.656 -32.0074 -247.748 -11.3113 -102.953 54.9342 -88.7545 -5.10539 239.286 PRESSAVG: 793850 20.3748 31.8568 115.674 31.8568 11.9353 65.4448 115.674 65.4448 75.0788 GPRESSAVG: 793850 17.6875 32.5998 115.377 22.2486 19.0508 62.9243 126.145 54.4178 78.6206 ENERGY: 793850 2939.9521 12515.7227 6506.7714 272.3708 -120543.5872 1341.4056 0.0000 0.0000 31740.2756 -65227.0890 309.0821 -65003.2655 -65017.7912 310.0828 54.2698 98.9964 458426.7568 35.7963 38.4530 PRESSURE: 793900 -145.783 -155.737 68.8315 -155.737 -4.29519 -63.964 68.8315 -63.964 -29.3573 GPRESSURE: 793900 -110.672 -135.503 76.9412 -240.649 59.913 -5.8567 46.6587 23.5856 -47.4612 PRESSAVG: 793900 117.706 15.6815 4.14746 15.6815 153.255 164.227 4.14746 164.227 106.672 GPRESSAVG: 793900 126.01 19.7964 7.68552 9.64697 147.398 157.598 -6.5172 176.041 109.784 ENERGY: 793900 2877.3697 12513.5918 6488.0667 274.1920 -120728.6989 1404.1707 0.0000 0.0000 31931.5114 -65239.7967 310.9443 -65017.9162 -65024.5074 310.6535 -59.8120 -32.7400 458324.9216 125.8777 127.7304 PRESSURE: 793950 404.17 39.3504 -29.5632 39.3504 -158.325 -198.396 -29.5632 -198.396 425.036 GPRESSURE: 793950 431.501 5.73995 -124.49 3.42414 -17.4388 -129.25 45.2255 -254.478 381.552 PRESSAVG: 793950 -31.9515 60.392 96.4257 60.392 -233.125 54.471 96.4257 54.471 -0.74472 GPRESSAVG: 793950 -26.941 41.4837 104.444 55.8505 -226.061 59.8412 89.8284 39.8548 -13.7036 ENERGY: 793950 2795.1036 12365.3170 6509.7937 272.7989 -120630.2344 1482.1038 0.0000 0.0000 31916.0293 -65289.0880 310.7935 -65071.5542 -65058.2623 310.6475 223.6267 265.2047 458540.9179 -88.6072 -88.9017 WRITING COORDINATES TO DCD FILE AT STEP 794000 WRITING COORDINATES TO RESTART FILE AT STEP 794000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 794000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 794000 603.046 -48.552 75.436 -48.552 -118.753 -62.4178 75.436 -62.4178 308.458 GPRESSURE: 794000 628.442 -11.4913 185.89 76.1538 -42.2899 -142.326 6.32039 -128.051 281.711 PRESSAVG: 794000 110.568 12.7953 -108.92 12.7953 -87.7207 -68.3321 -108.92 -68.3321 -36.3686 GPRESSAVG: 794000 112.998 28.9565 -119.214 22.3918 -91.6016 -51.2002 -98.3253 -65.9307 -33.0061 TIMING: 794000 CPU: 1210.91, 0.0286791/step Wall: 1210.91, 0.0286791/step, 1.65702 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: 794000 2825.5083 12366.4767 6595.5651 262.5676 -120662.1148 1459.9520 0.0000 0.0000 31770.1390 -65381.9062 309.3729 -65163.7116 -65155.7488 310.3474 264.2504 289.2878 458287.8477 -4.5069 -3.8699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 794000 PRESSURE: 794050 246.927 222.895 143.07 222.895 83.368 77.768 143.07 77.768 256.774 GPRESSURE: 794050 291.874 93.4006 73.6058 1.37769 80.0668 126.622 -4.33222 26.0692 293.483 PRESSAVG: 794050 131.245 106.93 -28.1395 106.93 -154.923 67.6925 -28.1395 67.6925 -20.238 GPRESSAVG: 794050 129.008 110.108 -30.3447 86.1546 -152.418 59.377 -24.7849 59.676 -26.024 ENERGY: 794050 2889.7411 12330.4621 6604.8392 275.3257 -120828.5461 1319.3923 0.0000 0.0000 31948.2029 -65460.5827 311.1068 -65244.4102 -65228.2805 310.0348 195.6897 221.8079 458132.2272 -14.6386 -16.4780 PRESSURE: 794100 -146.353 180.071 230.058 180.071 64.5494 82.8246 230.058 82.8246 -166.199 GPRESSURE: 794100 -156.89 198.818 139.37 103.498 81.425 17.0761 291.094 216.97 -146.268 PRESSAVG: 794100 10.624 148.773 -25.2339 148.773 80.1783 -24.419 -25.2339 -24.419 85.2054 GPRESSAVG: 794100 17.2897 144.308 -24.5745 149.453 80.4047 -31.5633 -30.3402 -10.6707 82.3968 ENERGY: 794100 2863.6082 12408.8796 6543.9338 246.4893 -120690.0961 1311.1340 0.0000 0.0000 31857.9966 -65458.0547 310.2284 -65236.0846 -65241.6194 310.2457 -82.6676 -73.9108 458857.5877 58.6692 60.0304 PRESSURE: 794150 -568.029 313.823 176.76 313.823 -163.976 -48.1662 176.76 -48.1662 161.628 GPRESSURE: 794150 -492.582 239.069 218.535 192.104 -163.941 34.3115 -18.3797 -215.682 232.087 PRESSAVG: 794150 -7.84749 27.9959 26.0967 27.9959 25.821 29.125 26.0967 29.125 1.50264 GPRESSAVG: 794150 -8.34529 31.0401 35.6273 22.3978 28.0293 33.2365 17.9515 17.9449 1.46807 ENERGY: 794150 2875.0966 12371.8258 6565.2800 272.5999 -120615.2667 1308.5931 0.0000 0.0000 31651.4701 -65570.4012 308.2173 -65349.4069 -65351.1614 309.9173 -190.1257 -141.4789 458519.7818 6.4921 7.0507 PRESSURE: 794200 154.991 -415.597 132.565 -415.597 434.15 -158.829 132.565 -158.829 205.722 GPRESSURE: 794200 249.98 -408.346 112.571 -628.875 481.122 -170.201 93.4108 -68.3879 171.447 PRESSAVG: 794200 -72.4171 -66.5092 -104.812 -66.5092 -76.999 -33.8556 -104.812 -33.8556 -52.8498 GPRESSAVG: 794200 -71.0274 -76.1882 -98.3733 -56.1317 -73.3221 -26.8629 -104.943 -27.1013 -57.17 ENERGY: 794200 2844.8110 12311.0804 6489.6384 266.5696 -120902.0565 1451.7566 0.0000 0.0000 31869.0539 -65669.1466 310.3361 -65448.3808 -65449.1460 309.3876 264.9544 300.8496 459021.2664 -67.4220 -67.1732 PRESSURE: 794250 272.844 145.858 -69.5211 145.858 -232.697 341.539 -69.5211 341.539 -166.51 GPRESSURE: 794250 155.399 65.5691 37.0668 192.312 -166.536 342.29 -203.73 282.154 -31.9799 PRESSAVG: 794250 -16.082 25.5504 42.2287 25.5504 -47.8109 74.2481 42.2287 74.2481 9.99492 GPRESSAVG: 794250 -23.3473 22.1631 32.4975 31.074 -52.4233 60.0469 31.094 79.8679 20.3275 ENERGY: 794250 2914.6351 12349.2928 6580.9916 266.1544 -121065.6260 1654.7703 0.0000 0.0000 31512.9654 -65786.8164 306.8685 -65566.3208 -65567.6101 308.8643 -42.1206 -14.3720 458970.7731 -17.9660 -18.4811 PRESSURE: 794300 -175.663 -45.6587 -27.4939 -45.6587 43.5154 -58.6561 -27.4939 -58.6561 416.362 GPRESSURE: 794300 -110.99 81.9642 19.1642 103.346 114.599 1.45616 150.907 -21.4102 334.202 PRESSAVG: 794300 -18.4158 135.619 59.9095 135.619 -0.954182 -33.0286 59.9095 -33.0286 -43.8658 GPRESSAVG: 794300 -12.7689 148.07 53.6489 120.576 -10.5916 -22.2366 78.8356 -40.7744 -42.8137 ENERGY: 794300 2871.2225 12361.4280 6575.3832 282.4157 -120670.9133 1213.6601 0.0000 0.0000 31672.8258 -65693.9780 308.4252 -65471.8414 -65481.8897 308.5539 94.7381 112.6035 458110.3026 -21.0786 -22.0581 PRESSURE: 794350 240.965 -230.607 144.953 -230.607 -143.957 -54.3663 144.953 -54.3663 -121.363 GPRESSURE: 794350 333.043 -176.651 59.1652 -302.336 -88.7868 -5.39435 112.681 180.41 -147.473 PRESSAVG: 794350 70.5469 118.46 15.4508 118.46 -123.756 -36.1445 15.4508 -36.1445 49.3186 GPRESSAVG: 794350 69.4125 122.242 6.15186 119.939 -119.773 -27.3107 12.3287 -30.2499 45.2345 ENERGY: 794350 2915.8477 12381.9742 6539.4904 275.0382 -120668.6082 1256.1479 0.0000 0.0000 31730.4045 -65569.7054 308.9859 -65351.0055 -65344.0149 309.5758 -8.1185 32.2611 458381.6608 -1.2969 -1.7087 PRESSURE: 794400 175.966 -38.1452 -86.1253 -38.1452 -23.0575 -115.094 -86.1253 -115.094 -363.894 GPRESSURE: 794400 30.3226 123.447 -115.43 -110.436 134.961 -127.023 -35.1208 -130.339 -291.242 PRESSAVG: 794400 177.443 -46.7636 -18.9745 -46.7636 133.386 -94.882 -18.9745 -94.882 5.55347 GPRESSAVG: 794400 175.978 -46.5391 -13.0584 -43.6886 130.031 -102.699 -27.3662 -90.433 11.8149 ENERGY: 794400 2929.8165 12421.7857 6454.2614 278.0384 -121044.5348 1539.5216 0.0000 0.0000 31565.4584 -65855.6528 307.3797 -65635.2673 -65632.0877 308.9510 -70.3284 -41.9863 458105.7768 105.4606 105.9414 PRESSURE: 794450 71.9473 -127.687 44.5356 -127.687 -534.63 51.7002 44.5356 51.7002 -203.22 GPRESSURE: 794450 18.3718 -117.258 138.617 -72.6604 -326.744 128.569 21.7422 49.1384 -246.638 PRESSAVG: 794450 -14.7457 116.742 -56.4092 116.742 -1.62895 -4.4035 -56.4092 -4.4035 -140.761 GPRESSAVG: 794450 -22.8255 104.994 -42.9244 121.713 4.74952 5.0208 -48.7127 -9.61731 -142.652 ENERGY: 794450 2913.1788 12325.8369 6576.0726 251.6892 -120920.9107 1321.6382 0.0000 0.0000 31707.8972 -65824.5978 308.7668 -65607.1882 -65596.5253 307.8831 -221.9676 -185.0034 458755.8463 -52.3784 -53.5761 PRESSURE: 794500 220.814 -163.165 -31.9266 -163.165 -278.882 3.62372 -31.9266 3.62372 -127.173 GPRESSURE: 794500 200.376 -234.404 -219.104 -282.159 -197.975 17.4692 -63.1629 -231.822 -76.5533 PRESSAVG: 794500 48.6262 30.8528 -91.4846 30.8528 -203.699 35.523 -91.4846 35.523 37.0041 GPRESSAVG: 794500 48.3749 43.3978 -109.281 25.9922 -205.779 31.9789 -93.4225 33.8139 35.3752 TIMING: 794500 CPU: 1225.33, 0.0288452/step Wall: 1225.33, 0.0288452/step, 1.66261 hours remaining, 81457 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 794500 2866.2838 12337.7828 6500.5799 253.6246 -121071.7411 1445.8839 0.0000 0.0000 31695.0901 -65972.4960 308.6420 -65748.8927 -65758.9505 309.3171 -61.7471 -24.7174 458008.3965 -39.3561 -40.6764 PRESSURE: 794550 -55.0932 -92.3533 203.695 -92.3533 -399.52 -176.819 203.695 -176.819 -206.471 GPRESSURE: 794550 -67.2158 -144.353 413.815 -70.4616 -364.252 -306.724 129.614 -164.475 -155.815 PRESSAVG: 794550 315.299 -82.8264 -12.507 -82.8264 133.036 -15.8112 -12.507 -15.8112 -0.841773 GPRESSAVG: 794550 318.596 -87.3045 -2.6268 -91.9386 133.866 -20.0323 -18.3232 -22.4424 -1.44595 ENERGY: 794550 2873.1600 12322.5551 6490.7249 257.5610 -120959.9380 1303.3000 0.0000 0.0000 31812.6266 -65900.0103 309.7866 -65680.8534 -65675.9467 308.4796 -220.3615 -195.7611 457622.4095 149.1645 150.3388 PRESSURE: 794600 310.783 106.814 -324.77 106.814 155.71 -6.80793 -324.77 -6.80793 -87.3165 GPRESSURE: 794600 366.912 82.2445 -267.191 28.0583 113.309 -235.631 -239.486 -84.7186 -80.203 PRESSAVG: 794600 114.74 -99.6767 -11.2115 -99.6767 -20.5745 -105.208 -11.2115 -105.208 128.967 GPRESSAVG: 794600 115.922 -96.1446 -3.19845 -97.1554 -18.6472 -116.889 -5.67262 -93.7692 133.424 ENERGY: 794600 2963.6855 12360.0415 6500.3416 260.0468 -121063.4832 1361.5891 0.0000 0.0000 31721.6407 -65896.1379 308.9006 -65675.5363 -65678.6540 308.7090 126.3921 133.3393 458193.8276 74.3774 76.8997 PRESSURE: 794650 567.791 -148.272 -199.181 -148.272 -133.279 -174.896 -199.181 -174.896 893.972 GPRESSURE: 794650 576.544 -228.209 -121.063 22.1407 13.3725 -97.237 -282.58 -167.996 877.08 PRESSAVG: 794650 135.747 -52.1929 -135.207 -52.1929 157.294 15.6775 -135.207 15.6775 72.244 GPRESSAVG: 794650 133.614 -64.0144 -147.497 -43.6836 156.738 22.3406 -133.081 1.76761 75.1569 ENERGY: 794650 2875.5281 12316.1870 6490.7308 272.7939 -121405.4111 1825.6448 0.0000 0.0000 31653.1682 -65971.3585 308.2338 -65752.4807 -65748.5160 308.9583 442.8278 488.9987 457207.8644 121.7616 121.8364 PRESSURE: 794700 -254.877 -61.4313 -123.265 -61.4313 -670.205 111.983 -123.265 111.983 -382.548 GPRESSURE: 794700 -202.989 56.5682 -33.1383 -101.653 -572.773 135.324 -95.705 -113.418 -435.732 PRESSAVG: 794700 200.696 33.0629 59.3376 33.0629 -2.7679 64.0663 59.3376 64.0663 31.7473 GPRESSAVG: 794700 203.503 40.9266 64.3079 22.4625 -0.532301 63.2873 63.61 61.4398 34.063 ENERGY: 794700 2884.7939 12424.1053 6507.7366 257.8706 -121009.6853 1399.2704 0.0000 0.0000 31744.4944 -65791.4141 309.1231 -65575.6371 -65565.3245 308.9575 -435.8765 -403.8314 458103.0541 76.5585 79.0112 PRESSURE: 794750 -118.073 95.0946 131.578 95.0946 -19.4318 -180.516 131.578 -180.516 -275.085 GPRESSURE: 794750 -107.041 59.3632 57.1201 51.6746 0.970479 -109.847 101.985 -160.343 -279.245 PRESSAVG: 794750 164.889 -71.2653 -164.737 -71.2653 51.0534 -39.1152 -164.737 -39.1152 -60.8864 GPRESSAVG: 794750 164.065 -71.0659 -167.629 -80.0928 56.4912 -53.3488 -166.763 -29.3053 -59.007 ENERGY: 794750 2850.1605 12449.5711 6505.1241 280.9761 -121056.4107 1426.1082 0.0000 0.0000 31806.4694 -65738.0013 309.7266 -65517.3187 -65524.2657 308.9813 -137.5299 -128.4385 458408.8312 51.6853 53.8498 PRESSURE: 794800 91.7704 136.531 78.5665 136.531 -215.936 67.8248 78.5665 67.8248 -251.041 GPRESSURE: 794800 205.773 177.387 15.3195 139.622 -257.716 228.555 113.492 -21.4634 -249.148 PRESSAVG: 794800 93.2746 -11.5487 98.7569 -11.5487 86.672 65.5056 98.7569 65.5056 27.1345 GPRESSAVG: 794800 97.7039 -17.1426 97.2865 -0.569046 87.3736 74.041 99.512 57.5563 25.0445 ENERGY: 794800 2857.8875 12411.0046 6491.4821 251.6009 -120567.5577 1095.7690 0.0000 0.0000 31904.7554 -65555.0580 310.6837 -65334.5999 -65340.4762 309.8237 -125.0689 -100.3636 459401.7207 69.0270 70.0407 PRESSURE: 794850 -8.0433 -43.7019 -151.281 -43.7019 -188.967 -198.177 -151.281 -198.177 166.569 GPRESSURE: 794850 160.439 52.6608 -49.9385 -75.1987 -171.032 -44.6286 -292.193 -278.466 134.047 PRESSAVG: 794850 179.415 -38.2925 73.3399 -38.2925 -146.302 -172.574 73.3399 -172.574 77.4208 GPRESSAVG: 794850 181.008 -23.0999 67.0274 -45.6202 -145.754 -180.05 77.8032 -165.256 75.3038 ENERGY: 794850 2888.3932 12379.9691 6523.1003 263.7763 -120569.5618 1228.0862 0.0000 0.0000 31936.1610 -65350.0756 310.9896 -65131.7598 -65127.7899 310.5120 -10.1473 41.1514 458497.2235 36.8447 36.8525 PRESSURE: 794900 426.939 79.0719 50.0961 79.0719 455.039 299.157 50.0961 299.157 282.532 GPRESSURE: 794900 451.07 -22.5351 110.381 71.325 539.912 103.146 -69.0916 255.731 315.686 PRESSAVG: 794900 169.109 26.3675 -38.6422 26.3675 153.659 134.644 -38.6422 134.644 14.9681 GPRESSAVG: 794900 171.706 4.59974 -30.7478 29.9355 155.097 144.798 -43.6345 127.612 12.7098 ENERGY: 794900 2879.6793 12584.7035 6556.4757 271.5125 -120808.9977 1552.1850 0.0000 0.0000 31752.3143 -65212.1273 309.1993 -64988.8625 -64998.0600 310.7415 388.1697 435.5559 458084.8012 112.5785 113.1709 PRESSURE: 794950 293.453 -121.035 -357.781 -121.035 449.586 -57.2724 -357.781 -57.2724 218.719 GPRESSURE: 794950 420.642 23.6428 -247.173 -83.1308 479.428 -101.131 -460.883 -4.48935 132.72 PRESSAVG: 794950 105.869 22.6727 -50.284 22.6727 197.059 95.5907 -50.284 95.5907 14.2583 GPRESSAVG: 794950 99.3295 27.9907 -53.6631 28.1022 201.419 94.3169 -55.4437 99.7868 17.4954 ENERGY: 794950 2837.3130 12487.2936 6565.1858 275.9828 -120782.9093 1424.7410 0.0000 0.0000 31929.5102 -65262.8829 310.9248 -65039.6864 -65045.2752 311.1202 320.5859 344.2633 457771.9739 105.7290 106.0814 PRESSURE: 795000 219.464 -196.797 8.2801 -196.797 84.8997 342.787 8.2801 342.787 196.978 GPRESSURE: 795000 280.976 -186.17 -18.835 -222.04 -53.6992 331.206 -24.0377 236.56 346.992 PRESSAVG: 795000 240.3 -108.676 -106.725 -108.676 160.21 123.929 -106.725 123.929 47.041 GPRESSAVG: 795000 246.079 -109.287 -93.0042 -110.256 148.123 127.118 -93.7013 114.298 52.1129 TIMING: 795000 CPU: 1239.72, 0.0287807/step Wall: 1239.72, 0.0287807/step, 1.65489 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: 795000 2864.3943 12427.2423 6591.5290 259.9386 -120829.9893 1511.1590 0.0000 0.0000 31973.3163 -65202.4099 311.3514 -64986.8644 -64964.6381 310.8785 167.1140 191.4230 458107.4672 149.1836 148.7716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 795000 WRITING COORDINATES TO DCD FILE AT STEP 795000 WRITING COORDINATES TO RESTART FILE AT STEP 795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 795050 302.847 124.443 135.342 124.443 17.2286 273.906 135.342 273.906 126.045 GPRESSURE: 795050 259.931 32.9509 79.4122 4.45334 65.5279 193.533 114.743 251.208 172.87 PRESSAVG: 795050 -26.983 -146.708 -27.6833 -146.708 10.6575 24.4954 -27.6833 24.4954 -10.1041 GPRESSAVG: 795050 -29.8904 -144.778 -50.3531 -144.138 10.9253 22.5849 -20.4456 29.527 -5.49457 ENERGY: 795050 2929.0047 12381.8504 6571.1467 269.2700 -120801.3226 1538.7402 0.0000 0.0000 31988.0681 -65123.2425 311.4950 -64900.8293 -64905.5296 311.1356 148.7069 166.1097 458613.6452 -8.8098 -8.1532 PRESSURE: 795100 120.034 82.7999 93.7122 82.7999 -140.074 -200.829 93.7122 -200.829 -3.74189 GPRESSURE: 795100 103.264 190.921 -22.1098 105.098 68.7975 -118.179 146.297 -250.183 -158.52 PRESSAVG: 795100 221.955 -66.7109 34.2909 -66.7109 88.7097 -49.2676 34.2909 -49.2676 24.8863 GPRESSAVG: 795100 217.922 -70.3102 39.7462 -70.1746 103.133 -52.4936 32.5602 -53.9843 15.3097 ENERGY: 795100 2874.8748 12480.0590 6555.8216 259.9614 -120609.0615 1352.3639 0.0000 0.0000 31963.9947 -65121.9861 311.2606 -64900.7918 -64901.8911 311.8584 -7.9272 4.5137 459008.4134 111.8503 112.1215 PRESSURE: 795150 383.496 -286.02 -35.2169 -286.02 9.59514 -56.9814 -35.2169 -56.9814 -496.261 GPRESSURE: 795150 423.261 -239.509 -99.915 -177.506 -41.768 -64.4955 35.7831 55.4081 -351.887 PRESSAVG: 795150 44.7294 -63.9318 11.8393 -63.9318 29.2142 -34.8773 11.8393 -34.8773 -99.7964 GPRESSAVG: 795150 54.6642 -73.0406 13.7644 -58.9751 14.4264 -33.9708 -3.22232 -37.5706 -95.0546 ENERGY: 795150 2941.9952 12414.3702 6543.5013 254.8037 -120740.9611 1418.9622 0.0000 0.0000 31869.5041 -65297.8244 310.3405 -65075.2078 -65075.7867 310.8613 -34.3900 9.8687 458488.9768 -8.6176 -8.6547 PRESSURE: 795200 179.503 -217.217 -37.1585 -217.217 123.49 -115.195 -37.1585 -115.195 -546.647 GPRESSURE: 795200 119.759 -239.502 16.3936 -185.48 91.4465 -164.617 -1.72054 -71.8441 -452.535 PRESSAVG: 795200 68.7399 11.9318 156.691 11.9318 99.9308 -1.87017 156.691 -1.87017 -81.7266 GPRESSAVG: 795200 68.9058 14.2334 169.19 8.81837 101.649 -6.25955 158.485 23.0808 -77.5387 ENERGY: 795200 2824.4597 12493.8279 6541.9510 265.1516 -120482.3387 1048.1324 0.0000 0.0000 32015.0644 -65293.7517 311.7579 -65075.4603 -65064.4092 310.5539 -81.2180 -80.4430 459038.7655 28.9814 31.0055 PRESSURE: 795250 290.593 51.3067 4.10729 51.3067 147.957 133.454 4.10729 133.454 -150.285 GPRESSURE: 795250 206.091 149.912 -62.1603 124.932 278.002 14.1617 65.8045 41.1887 -46.8395 PRESSAVG: 795250 286.058 50.0808 90.0798 50.0808 -79.2349 -33.8667 90.0798 -33.8667 92.663 GPRESSAVG: 795250 282.044 46.2267 77.5092 58.0206 -73.7896 -29.7952 94.2661 -42.058 93.6422 ENERGY: 795250 2933.6620 12392.4156 6512.7566 261.4823 -120738.7525 1517.3409 0.0000 0.0000 31910.4240 -65210.6711 310.7389 -64992.7751 -64982.3380 311.2062 96.0885 145.7512 458709.2426 99.8287 100.6321 PRESSURE: 795300 295.018 67.2817 141.798 67.2817 -7.87356 86.749 141.798 86.749 362.55 GPRESSURE: 795300 292.123 156.598 105.491 75.9217 -37.8196 47.4291 37.9632 118.841 464.908 PRESSAVG: 795300 45.8721 -9.14553 107.7 -9.14553 86.9076 43.9957 107.7 43.9957 -41.1606 GPRESSAVG: 795300 49.6699 -0.0732527 112.843 -21.1405 83.2892 39.3175 115.49 46.6999 -39.0071 ENERGY: 795300 2799.6090 12486.9641 6514.2033 286.9950 -120451.4704 1219.3338 0.0000 0.0000 31862.4979 -65281.8674 310.2722 -65062.0505 -65058.6267 310.6166 216.5646 239.7371 460146.8508 30.5397 31.3173 PRESSURE: 795350 -322.539 97.5549 -56.9115 97.5549 -553.927 28.2092 -56.9115 28.2092 -283.575 GPRESSURE: 795350 -326.436 -8.48158 -12.0044 96.9901 -513.288 55.3428 -88.4183 31.1901 -233.461 PRESSAVG: 795350 -110.005 104.471 -113.993 104.471 -355.776 13.3753 -113.993 13.3753 39.6088 GPRESSAVG: 795350 -112.363 95.292 -118.303 107.243 -352.506 11.3408 -108.412 17.8285 38.1929 ENERGY: 795350 2843.0925 12436.7531 6503.2614 281.4793 -120410.4758 1163.4225 0.0000 0.0000 31901.5738 -65280.8931 310.6528 -65060.7155 -65059.2227 310.2731 -386.6804 -357.7282 460656.6136 -142.0576 -142.2256 PRESSURE: 795400 112.11 -388.486 131.331 -388.486 -268.752 -273.93 131.331 -273.93 495.443 GPRESSURE: 795400 105.354 -427.808 147.187 -258.79 -156.036 -116.502 43.6702 -230.021 420.524 PRESSAVG: 795400 80.3569 -0.370031 47.6392 -0.370031 -139.055 -111.675 47.6392 -111.675 -16.745 GPRESSAVG: 795400 89.9249 -7.17343 49.6366 -2.76348 -139.292 -111.331 37.2421 -108.541 -25.9647 ENERGY: 795400 2847.6025 12378.2026 6545.8679 252.8041 -120720.0635 1509.6343 0.0000 0.0000 31953.6029 -65232.3492 311.1594 -65009.5210 -65017.9773 310.6695 112.9339 123.2806 460094.8461 -25.1478 -25.1105 PRESSURE: 795450 255.306 -102.36 -184.204 -102.36 63.5416 -386.242 -184.204 -386.242 489.12 GPRESSURE: 795450 245.701 -146.071 -244.775 -258.996 82.1945 -450.928 -200.196 -183.695 571.871 PRESSAVG: 795450 73.3553 19.8823 -13.1199 19.8823 45.0703 -82.6617 -13.1199 -82.6617 81.8098 GPRESSAVG: 795450 71.4644 16.9133 -4.68262 20.8785 40.9597 -82.4189 -22.9902 -90.5572 88.1441 ENERGY: 795450 2857.5951 12550.4369 6521.9879 248.2248 -120565.5781 1311.5742 0.0000 0.0000 31780.3634 -65295.3957 309.4724 -65070.7755 -65084.6879 310.5017 269.3226 299.9221 460868.8822 66.7451 66.8561 PRESSURE: 795500 -74.5748 30.6496 -182.108 30.6496 33.1583 329.978 -182.108 329.978 -323.3 GPRESSURE: 795500 -111.433 -35.3249 -42.0946 152.534 -5.06622 315.455 -211.804 199.896 -136.191 PRESSAVG: 795500 -120.343 -47.7746 -22.1186 -47.7746 -207.881 -130.351 -22.1186 -130.351 -30.5782 GPRESSAVG: 795500 -121.885 -45.5526 -25.071 -35.5102 -212.142 -127.829 -15.0975 -124.301 -26.187 TIMING: 795500 CPU: 1254.08, 0.0287116/step Wall: 1254.08, 0.0287116/step, 1.64693 hours remaining, 81455 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 795500 2850.2789 12404.5104 6518.1749 258.2319 -120844.1032 1573.1375 0.0000 0.0000 31844.8807 -65394.8889 310.1007 -65174.8980 -65169.8268 309.7550 -121.5723 -84.2300 461471.4101 -119.6007 -120.0715 PRESSURE: 795550 9.20536 -92.9456 -126.84 -92.9456 -323.617 -29.8706 -126.84 -29.8706 -172.137 GPRESSURE: 795550 -46.2982 -79.9579 -117.48 -33.9864 -127.692 51.0287 -169.889 -17.3625 -265.693 PRESSAVG: 795550 162.136 -27.6876 -77.5096 -27.6876 31.2618 -51.67 -77.5096 -51.67 92.7161 GPRESSAVG: 795550 177.755 -26.3738 -74.4962 -31.6941 34.9202 -51.463 -69.5685 -50.919 80.4312 ENERGY: 795550 2906.6641 12478.8951 6493.1320 247.7080 -120327.9269 1157.7657 0.0000 0.0000 31735.0906 -65308.6714 309.0316 -65090.2807 -65079.4146 309.1862 -162.1828 -146.5609 461731.7902 95.3713 97.7023 PRESSURE: 795600 118.912 107.572 169.506 107.572 -122.132 -112.827 169.506 -112.827 -256.807 GPRESSURE: 795600 30.8439 185.57 170.845 -23.082 -18.5012 -133.796 103.293 -126.625 -220.236 PRESSAVG: 795600 -120.539 -51.2642 -88.1942 -51.2642 -168.743 36.8178 -88.1942 36.8178 -176.249 GPRESSAVG: 795600 -132.603 -54.4544 -88.2663 -50.6854 -164.606 33.1465 -97.6146 34.8399 -165.489 ENERGY: 795600 2850.8181 12506.8033 6531.0358 252.8742 -120823.2564 1566.5775 0.0000 0.0000 31839.4549 -65275.6926 310.0478 -65048.5534 -65070.3873 310.5054 -86.6757 -69.2978 460848.7500 -155.1766 -154.2323 PRESSURE: 795650 680.991 -55.1147 -20.3139 -55.1147 -62.2858 -46.0253 -20.3139 -46.0253 -609.771 GPRESSURE: 795650 585.729 -16.4938 -108.167 -66.3545 -75.3561 -10.3205 -25.9472 -123.801 -464.372 PRESSAVG: 795650 148.322 70.5788 -53.2412 70.5788 10.7672 -6.14203 -53.2412 -6.14203 -31.7541 GPRESSAVG: 795650 148.787 83.1522 -48.7291 58.183 7.4396 1.97812 -50.0483 -14.78 -27.4128 ENERGY: 795650 2878.8332 12441.1352 6569.2116 264.0413 -120603.2916 1370.1431 0.0000 0.0000 31859.0977 -65220.8294 310.2391 -64998.4078 -65001.0610 310.7426 2.9779 15.3336 461322.0681 42.4450 42.9379 PRESSURE: 795700 110.266 288.637 -7.24765 288.637 -374.039 -276.793 -7.24765 -276.793 432.317 GPRESSURE: 795700 251.388 265.327 6.99906 303.018 -221.975 -381.82 -52.5331 -178.893 233.809 PRESSAVG: 795700 164.809 16.0395 23.5865 16.0395 -242.653 -137.428 23.5865 -137.428 6.91584 GPRESSAVG: 795700 172.468 5.83617 22.1983 27.5363 -238.985 -149.064 17.5619 -125.455 2.75362 ENERGY: 795700 2893.1352 12266.8305 6554.5551 254.8037 -120415.1251 1368.4776 0.0000 0.0000 31918.1374 -65159.1856 310.8140 -64939.4477 -64930.8100 310.0283 56.1813 87.7407 461526.5813 -23.6427 -21.2547 PRESSURE: 795750 -107.01 64.8467 88.3635 64.8467 -375.344 -323.212 88.3635 -323.212 185.245 GPRESSURE: 795750 -206.792 41.7599 107.741 189.747 -304.903 -300.712 79.0862 -236.895 292.758 PRESSAVG: 795750 -3.68093 112.829 18.815 112.829 -267.106 -145.248 18.815 -145.248 -27.2509 GPRESSAVG: 795750 -3.60804 119.733 14.3541 104.823 -264.07 -154.035 28.7893 -143.223 -26.0822 ENERGY: 795750 2933.4308 12484.7052 6477.0356 259.2829 -120327.3100 1385.1009 0.0000 0.0000 31798.2364 -64989.5182 309.6465 -64764.0197 -64780.4891 310.8620 -99.0362 -72.9793 461214.3333 -99.3459 -97.9200 PRESSURE: 795800 613.725 -179.588 -126.235 -179.588 3.29522 116.67 -126.235 116.67 624.337 GPRESSURE: 795800 583.757 -261.888 -247.281 -276.573 141.514 59.7979 -212.442 106.757 598.066 PRESSAVG: 795800 30.8328 -17.0233 -6.76972 -17.0233 -0.750037 -4.50544 -6.76972 -4.50544 -37.4093 GPRESSAVG: 795800 23.2061 -20.1274 -3.95335 -20.247 -6.48553 6.22499 -18.4071 -10.4898 -37.1189 ENERGY: 795800 2831.7572 12431.8047 6542.8789 265.1338 -120382.4175 1424.3246 0.0000 0.0000 31840.9783 -65045.5399 310.0627 -64828.8478 -64813.0287 310.7705 413.7858 441.1123 460709.7196 -2.4422 -6.7994 PRESSURE: 795850 606.294 90.7843 -23.1949 90.7843 -292.113 -165.092 -23.1949 -165.092 -191.626 GPRESSURE: 795850 479.771 54.3197 -80.1507 199.133 -81.7378 -112.849 101.228 -66.8471 -188.301 PRESSAVG: 795850 150.282 -38.7241 39.91 -38.7241 -2.71128 -10.3222 39.91 -10.3222 1.93483 GPRESSAVG: 795850 153.886 -39.7221 36.7993 -43.8918 -0.657067 -16.7355 46.2995 -18.3835 7.55655 ENERGY: 795850 2942.7905 12618.4733 6561.2881 269.6213 -120657.8723 1344.6151 0.0000 0.0000 31942.5875 -64978.4964 311.0521 -64758.3382 -64752.8025 311.1802 40.8518 69.9110 459956.6075 49.8352 53.5951 PRESSURE: 795900 4.41396 0.795568 -147.826 0.795568 77.1888 21.744 -147.826 21.744 320.083 GPRESSURE: 795900 72.9013 -52.6486 -57.7041 105.746 146.391 86.2172 -119.16 15.7078 276.594 PRESSAVG: 795900 185.585 45.9622 12.2011 45.9622 -81.3167 9.12404 12.2011 9.12404 -54.8655 GPRESSAVG: 795900 192.338 63.4497 10.4766 37.477 -82.1852 13.6071 19.2788 13.712 -54.6157 ENERGY: 795900 2886.0370 12413.5270 6503.1059 255.5920 -120522.1271 1476.9237 0.0000 0.0000 32029.3772 -64957.5643 311.8973 -64737.3725 -64734.2029 312.3196 133.8952 165.2957 459701.8852 16.4675 18.5123 PRESSURE: 795950 84.4779 143.784 -131.996 143.784 -321.323 51.051 -131.996 51.051 -452.038 GPRESSURE: 795950 238.397 29.6541 -69.1133 137.568 -349.805 -78.0021 -94.1619 72.184 -509.872 PRESSAVG: 795950 -64.3572 -3.30076 8.68588 -3.30076 -35.9134 -33.5475 8.68588 -33.5475 39.0963 GPRESSAVG: 795950 -66.4515 -10.8486 12.0364 2.97689 -39.4516 -32.6588 4.63305 -37.3445 37.5317 ENERGY: 795950 2910.3584 12368.2645 6557.2722 260.4855 -120383.6255 1134.4924 0.0000 0.0000 32173.7781 -64978.9744 313.3034 -64761.3544 -64745.5992 311.9407 -229.6275 -207.0936 460185.1353 -20.3914 -22.7905 WRITING COORDINATES TO DCD FILE AT STEP 796000 WRITING COORDINATES TO RESTART FILE AT STEP 796000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 796000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 796000 -55.5159 89.7274 61.8405 89.7274 -264.916 -51.3648 61.8405 -51.3648 78.5226 GPRESSURE: 796000 -86.3023 67.2903 67.1134 204.026 -296.597 -182.156 78.1085 37.8083 175.429 PRESSAVG: 796000 24.7425 120.71 55.6416 120.71 -91.1795 -57.097 55.6416 -57.097 -17.4901 GPRESSAVG: 796000 29.0941 114.125 52.0449 116.455 -87.3983 -62.0052 48.0573 -62.3668 -23.3681 TIMING: 796000 CPU: 1268.45, 0.0287362/step Wall: 1268.45, 0.0287362/step, 1.64435 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: 796000 2914.0072 12436.5329 6554.4953 264.8455 -120009.5329 1005.0690 0.0000 0.0000 31807.2495 -65027.3335 309.7342 -64800.6026 -64820.1140 311.6235 -80.6365 -69.1569 461154.4787 -27.9757 -27.2241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 796000 PRESSURE: 796050 -159.597 16.5838 -136.661 16.5838 -129.971 -436.169 -136.661 -436.169 408.518 GPRESSURE: 796050 -126.209 7.35521 -82.0861 41.3687 -129.851 -274.268 -29.9372 -285.59 451.323 PRESSAVG: 796050 -197.556 123.544 36.9859 123.544 -137.971 -153.986 36.9859 -153.986 4.01596 GPRESSAVG: 796050 -198.908 127.951 33.1733 126.196 -140.465 -154.129 37.1923 -149.541 11.4922 ENERGY: 796050 2868.7083 12329.1052 6534.3975 246.8445 -120442.6283 1240.1570 0.0000 0.0000 31984.6140 -65238.8018 311.4614 -65020.3146 -65010.6893 310.5396 39.6500 65.0875 460133.2470 -110.5036 -109.2935 PRESSURE: 796100 -767.049 15.663 -417.088 15.663 -69.6063 189.902 -417.088 189.902 -599.154 GPRESSURE: 796100 -666.015 123.223 -387.715 -83.4981 -76.5909 247.369 -328.818 99.9499 -675.294 PRESSAVG: 796100 -150.841 47.0674 59.8249 47.0674 -103.913 -106.248 59.8249 -106.248 -52.5375 GPRESSAVG: 796100 -150.098 47.9292 59.6581 45.1013 -105.87 -107.596 67.381 -100.547 -53.7733 ENERGY: 796100 2817.7954 12434.6371 6527.7051 256.4468 -120493.5451 1291.2390 0.0000 0.0000 31883.7040 -65282.0178 310.4787 -65060.9173 -65061.0426 310.4614 -478.6033 -472.6332 460469.6799 -102.4304 -103.2470 PRESSURE: 796150 -543.188 -19.8719 -123.177 -19.8719 -464.498 -2.69013 -123.177 -2.69013 -121.074 GPRESSURE: 796150 -611.686 144.481 -101.798 69.8734 -471.951 -65.7902 -193.626 -12.9618 17.0986 PRESSAVG: 796150 -189.554 -46.9754 1.19507 -46.9754 -285.248 57.1161 1.19507 57.1161 -75.1179 GPRESSAVG: 796150 -197.271 -45.3968 3.0597 -55.4173 -286.135 51.1793 2.47463 50.5586 -70.9168 ENERGY: 796150 2819.7361 12350.2849 6567.6299 259.0078 -120531.3569 1146.8179 0.0000 0.0000 32009.5308 -65378.3494 311.7040 -65158.6460 -65156.5991 310.7253 -376.2532 -355.5130 459731.4596 -183.3064 -184.7741 PRESSURE: 796200 179.923 62.6682 -405.015 62.6682 -141.257 -6.65485 -405.015 -6.65485 330.79 GPRESSURE: 796200 140.068 124.343 -297.221 109.67 -70.8213 43.7497 -256.063 1.31626 322.138 PRESSAVG: 796200 -156.603 -12.8137 42.1842 -12.8137 -251.71 29.2206 42.1842 29.2206 72.5687 GPRESSAVG: 796200 -145.829 -5.05335 39.5547 -0.0247629 -257.888 20.2342 37.3391 35.8014 71.2607 ENERGY: 796200 2867.8047 12395.4033 6550.0830 248.6115 -120580.7523 1260.3830 0.0000 0.0000 31758.3859 -65500.0809 309.2584 -65278.9022 -65281.3935 310.1486 123.1520 130.4615 459592.7462 -111.9146 -110.8186 PRESSURE: 796250 -355.81 51.7857 384.992 51.7857 -322.37 -79.9004 384.992 -79.9004 -106.724 GPRESSURE: 796250 -281.862 -148.447 489.234 120.817 -302.261 -105.233 187.64 -128.301 -98.8713 PRESSAVG: 796250 -9.18872 13.3173 120.572 13.3173 -95.117 -32.4537 120.572 -32.4537 30.2563 GPRESSAVG: 796250 -11.1604 2.55816 123.924 19.6404 -85.9635 -25.2089 117.451 -31.7571 30.953 ENERGY: 796250 2952.1753 12318.0304 6555.8191 238.0264 -120830.6260 1502.1340 0.0000 0.0000 31825.7347 -65438.7062 309.9142 -65220.9944 -65210.5434 310.3395 -261.6346 -227.6648 459112.4809 -24.6832 -22.0569 PRESSURE: 796300 -395.591 -15.8287 306.829 -15.8287 -84.1143 -118.888 306.829 -118.888 -235.339 GPRESSURE: 796300 -355.25 61.561 307.361 51.6511 -70.8503 -203.283 166.667 -199.557 -142.006 PRESSAVG: 796300 -0.866051 53.1252 117.877 53.1252 18.4518 -114.369 117.877 -114.369 24.1631 GPRESSAVG: 796300 9.42467 47.9093 120.513 48.5876 12.8206 -116.972 118.045 -112.739 25.4625 ENERGY: 796300 2902.4215 12377.8497 6491.2252 265.8710 -120649.1934 1331.9983 0.0000 0.0000 31879.8817 -65399.9459 310.4415 -65178.3063 -65183.9957 310.5705 -238.3481 -189.3690 459765.6629 13.9163 15.9026 PRESSURE: 796350 425.574 23.4396 -65.2988 23.4396 -112.202 56.3328 -65.2988 56.3328 7.31695 GPRESSURE: 796350 297.83 111.528 -108.059 -145.306 63.7952 129.831 -162.238 -65.5905 -9.06063 PRESSAVG: 796350 -254.166 12.557 119.85 12.557 -171.699 64.9582 119.85 64.9582 -112.473 GPRESSAVG: 796350 -257.355 27.71 114.25 -4.64929 -162.332 57.9014 121.954 59.7831 -110.039 ENERGY: 796350 2807.7947 12352.4615 6537.5504 256.0948 -120612.8582 1186.8893 0.0000 0.0000 32110.4553 -65361.6122 312.6868 -65145.7903 -65126.7867 309.7827 106.8965 117.5216 459736.9721 -179.4460 -176.5754 LDB: TIME 1286.7 LOAD: AVG 2.64533 MAX 2.78952 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.802154 LDB: TIME 1286.7 LOAD: AVG 2.64533 MAX 2.6965 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.802154 PRESSURE: 796400 -146.391 -74.2853 219.105 -74.2853 -120.197 -60.6316 219.105 -60.6316 -84.7063 GPRESSURE: 796400 -210.252 -33.3445 192.182 -44.8938 -42.4159 -0.531551 250.085 -110.262 -25.5583 PRESSAVG: 796400 -260.997 -89.0209 -109.697 -89.0209 -2.40121 64.8161 -109.697 64.8161 29.8411 GPRESSAVG: 796400 -255.97 -90.821 -107.117 -74.7094 -4.29348 70.0322 -101.1 62.7381 29.4109 ENERGY: 796400 2923.5562 12278.9978 6499.6072 268.9033 -120595.7997 1282.3048 0.0000 0.0000 31808.6353 -65533.7949 309.7477 -65313.0469 -65308.7389 309.6543 -117.0981 -92.7422 459344.9464 -77.8524 -76.9508 PRESSURE: 796450 -11.8702 31.7394 -68.3659 31.7394 281.638 174.92 -68.3659 174.92 801.577 GPRESSURE: 796450 118.206 54.8591 -276.395 -72.1583 150.318 262.308 122.357 251.574 843.727 PRESSAVG: 796450 -272.937 115.611 32.2108 115.611 -45.7297 6.60227 32.2108 6.60227 -51.8856 GPRESSAVG: 796450 -273.741 116.748 32.5017 108.847 -45.131 -8.92631 25.8048 10.386 -54.1619 ENERGY: 796450 2850.9958 12400.8136 6540.8566 272.7231 -120876.9424 1375.6511 0.0000 0.0000 31728.0955 -65707.8066 308.9634 -65486.1199 -65489.8192 308.5771 357.1147 370.7502 458442.2910 -123.5173 -124.3447 PRESSURE: 796500 79.65 -266.766 111.64 -266.766 -13.6952 296.39 111.64 296.39 -248.72 GPRESSURE: 796500 -33.6879 -171.222 -8.90216 -20.7336 142.479 225.786 282.223 267.956 -180.71 PRESSAVG: 796500 19.5778 -47.1506 -29.9832 -47.1506 111.663 16.3885 -29.9832 16.3885 106.286 GPRESSAVG: 796500 18.9737 -53.8012 -31.1695 -37.1658 104.536 23.9334 -28.6274 15.9459 105.692 TIMING: 796500 CPU: 1282.85, 0.0288142/step Wall: 1282.85, 0.0288142/step, 1.64481 hours remaining, 81454 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 796500 2895.7372 12350.4355 6530.4209 267.7379 -120738.6427 1332.3810 0.0000 0.0000 31784.3451 -65577.5852 309.5112 -65356.5747 -65357.3385 310.3083 -60.9216 -23.9731 459002.9902 79.1756 76.4004 PRESSURE: 796550 -144.569 134.004 -58.7495 134.004 113.083 104.871 -58.7495 104.871 123.905 GPRESSURE: 796550 -125.153 -26.0708 -25.1258 19.7317 153.192 94.7254 -65.5492 92.4698 102.843 PRESSAVG: 796550 34.5518 -41.715 -39.996 -41.715 -21.911 -24.1565 -39.996 -24.1565 116.856 GPRESSAVG: 796550 38.8505 -41.2866 -34.671 -43.9413 -17.2241 -20.7678 -36.4854 -33.7522 114.636 ENERGY: 796550 2827.7421 12485.6599 6495.1317 266.5204 -120798.4290 1444.7542 0.0000 0.0000 31733.1904 -65545.4302 309.0131 -65323.8077 -65325.6529 309.8061 30.8065 43.6275 459514.7404 43.1656 45.4207 PRESSURE: 796600 -728.586 237.707 -55.0104 237.707 -272.466 -28.0115 -55.0104 -28.0115 -444.045 GPRESSURE: 796600 -699.923 208.749 -62.7826 102.111 -343.591 118.838 -29.6867 38.8062 -292.457 PRESSAVG: 796600 -24.8313 -44.5552 8.80676 -44.5552 90.7513 -145.262 8.80676 -145.262 -0.171107 GPRESSAVG: 796600 -24.8421 -45.1296 2.21701 -52.4068 79.6452 -146.977 8.80675 -139.082 4.69852 ENERGY: 796600 2823.3936 12553.2785 6494.5508 252.1876 -120536.8220 1083.3163 0.0000 0.0000 31770.1197 -65559.9755 309.3727 -65341.5990 -65332.7085 309.4651 -481.6991 -445.3237 460236.1250 21.9163 19.8339 PRESSURE: 796650 -90.1729 -60.9884 49.8524 -60.9884 -117.245 98.4811 49.8524 98.4811 -14.3115 GPRESSURE: 796650 5.2402 4.25077 32.8119 117.113 -17.9095 135.796 185.822 -36.0631 -49.8867 PRESSAVG: 796650 41.0831 -63.0307 6.85157 -63.0307 -127.334 7.14622 6.85157 7.14622 2.62331 GPRESSAVG: 796650 40.5123 -63.5441 8.34489 -63.8943 -117.606 9.32282 23.1073 10.932 3.65513 ENERGY: 796650 2898.0011 12439.6428 6522.4619 239.9083 -120915.4986 1434.5994 0.0000 0.0000 31882.2773 -65498.6079 310.4648 -65273.5307 -65291.3610 309.5476 -73.9098 -20.8520 459537.2999 -27.8757 -24.4795 PRESSURE: 796700 203.693 -22.6536 225.22 -22.6536 101.362 193.403 225.22 193.403 495.172 GPRESSURE: 796700 253 43.76 353.138 -5.80676 128.683 42.9767 85.7236 231.289 517.64 PRESSAVG: 796700 76.1967 133.012 35.7083 133.012 149.847 47.5041 35.7083 47.5041 -62.1651 GPRESSAVG: 796700 71.953 139.133 37.1035 142.182 148.523 41.5848 28.7203 43.9623 -67.9297 ENERGY: 796700 2877.6331 12402.1579 6480.7660 260.3984 -120914.6814 1594.7166 0.0000 0.0000 31913.2849 -65385.7245 310.7668 -65166.5253 -65160.4660 310.2877 266.7424 299.7744 459584.4508 54.6261 50.8488 PRESSURE: 796750 -88.901 -12.2438 129.481 -12.2438 -371.76 167.787 129.481 167.787 600.159 GPRESSURE: 796750 -128.03 0.970071 96.8206 -80.3235 -352.956 59.2669 1.60555 261.594 667.818 PRESSAVG: 796750 -88.7176 122.25 100.183 122.25 -55.67 -88.6049 100.183 -88.6049 59.3178 GPRESSAVG: 796750 -86.8574 115.943 94.3776 118.791 -63.9903 -93.4201 96.6011 -88.8563 59.2124 ENERGY: 796750 2822.6549 12401.1534 6519.9355 249.2717 -120609.0078 1327.0486 0.0000 0.0000 31965.8281 -65323.1155 311.2784 -65099.4260 -65108.4596 310.0552 46.4994 62.2775 458921.9642 -28.3566 -30.5451 PRESSURE: 796800 214.549 -13.3123 33.7346 -13.3123 -151.645 -134.162 33.7346 -134.162 181.592 GPRESSURE: 796800 128.003 114.265 58.6994 100.378 -84.7177 2.71374 -86.3816 -162.726 255.577 PRESSAVG: 796800 -86.6795 -56.6007 97.4007 -56.6007 -165.865 -51.6726 97.4007 -51.6726 30.8937 GPRESSAVG: 796800 -96.3576 -59.8303 100.806 -51.4404 -161.924 -46.2797 92.3612 -48.1196 35.6116 ENERGY: 796800 2863.3779 12424.8248 6579.9102 268.9494 -120529.0378 1181.2510 0.0000 0.0000 32034.6923 -65176.0322 311.9490 -64952.5559 -64960.4744 310.6769 81.4986 99.6209 459164.3523 -73.8837 -74.2235 PRESSURE: 796850 53.846 308.523 -198.984 308.523 122.192 -119.872 -198.984 -119.872 -53.4433 GPRESSURE: 796850 104.518 369.962 -207.473 101.484 201.151 -60.9132 -144.416 -10.1535 -68.4245 PRESSAVG: 796850 2.68763 82.1395 -18.0994 82.1395 40.374 70.2506 -18.0994 70.2506 104.345 GPRESSAVG: 796850 6.82 92.495 -16.9534 83.1871 45.3048 64.4726 -14.3842 66.1471 92.7904 ENERGY: 796850 3004.4975 12408.1467 6496.9660 243.9620 -120494.7186 1220.7014 0.0000 0.0000 31925.4294 -65195.0155 310.8851 -64970.6954 -64979.5929 311.1775 40.8648 79.0816 459728.6117 49.1356 48.3051 PRESSURE: 796900 109.783 30.0171 -106.851 30.0171 117.226 -222.199 -106.851 -222.199 149.098 GPRESSURE: 796900 153.257 -24.4892 -12.2963 61.8204 101.724 -133.426 -167.335 -311.747 177.205 PRESSAVG: 796900 -87.3311 -84.8539 2.27688 -84.8539 -133.272 -39.7286 2.27688 -39.7286 -1.34756 GPRESSAVG: 796900 -85.8876 -95.2973 6.52891 -77.1207 -145.056 -27.737 2.79638 -36.7843 12.2818 ENERGY: 796900 2863.3962 12611.2257 6467.8324 255.8042 -120402.8218 1278.9601 0.0000 0.0000 31863.6797 -65061.9237 310.2837 -64840.3855 -64838.1978 311.1441 125.3691 144.0620 459733.9175 -73.9835 -72.8873 PRESSURE: 796950 296.156 -141.124 337.219 -141.124 -6.36322 5.80861 337.219 5.80861 33.0044 GPRESSURE: 796950 280.132 -91.4102 260.195 -14.1508 71.5217 43.9359 257.621 -37.1025 26.9615 PRESSAVG: 796950 91.5271 30.1638 -51.5596 30.1638 -150.826 11.162 -51.5596 11.162 101.559 GPRESSAVG: 796950 93.1692 26.1767 -53.9413 30.6789 -153.419 12.0317 -54.8928 11.6421 100.403 ENERGY: 796950 2890.0816 12551.9093 6492.3926 264.8176 -120366.1531 1251.4001 0.0000 0.0000 32001.4671 -64914.0848 311.6255 -64688.1478 -64705.4257 311.8022 107.5991 126.2052 460383.4178 14.0865 13.3846 PRESSURE: 797000 -147.776 -83.6084 -102.728 -83.6084 -243.51 128.401 -102.728 128.401 -166.628 GPRESSURE: 797000 -60.1195 -32.0885 136.72 -2.22797 -187.913 185.424 -119.308 -3.79414 -259.519 PRESSAVG: 797000 3.22584 5.78417 -108.571 5.78417 -32.9771 -79.2475 -108.571 -79.2475 37.3231 GPRESSAVG: 797000 5.8342 4.49248 -104.957 11.5779 -29.4076 -87.7365 -106.341 -86.8736 33.4226 TIMING: 797000 CPU: 1297.22, 0.028734/step Wall: 1297.22, 0.028734/step, 1.63624 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: 797000 2874.0599 12478.7179 6451.1334 266.7684 -120291.5110 1338.3808 0.0000 0.0000 31884.4812 -64997.9695 310.4863 -64774.9876 -64777.2638 311.9235 -185.9712 -169.1837 460424.4389 2.5239 3.2830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 797000 WRITING COORDINATES TO DCD FILE AT STEP 797000 WRITING COORDINATES TO RESTART FILE AT STEP 797000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 797000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 797050 -273.033 68.9926 -68.5868 68.9926 58.8287 -101.76 -68.5868 -101.76 305.07 GPRESSURE: 797050 -119.88 41.9539 -64.1947 -13.6131 -17.568 -79.6571 -134.254 52.0009 295.491 PRESSAVG: 797050 142.426 51.7956 86.5051 51.7956 -12.5483 -58.4895 86.5051 -58.4895 10.412 GPRESSAVG: 797050 149.413 44.8802 82.2032 38.1212 -22.3643 -53.1559 93.2629 -57.5592 19.2752 ENERGY: 797050 2827.6608 12638.3876 6527.9872 277.2489 -120554.9336 1370.9991 0.0000 0.0000 31989.2837 -64923.3663 311.5069 -64699.5403 -64704.5779 311.8319 30.2888 52.6811 459829.1543 46.7633 48.7745 PRESSURE: 797100 317.849 163.723 -177.741 163.723 597.089 250.015 -177.741 250.015 36.2031 GPRESSURE: 797100 358.343 105.236 -172.881 64.8418 632.984 148.854 -62.9618 70.9185 15.9817 PRESSAVG: 797100 78.0516 74.6577 -25.0464 74.6577 156.551 -31.2467 -25.0464 -31.2467 6.02749 GPRESSAVG: 797100 78.9165 81.9597 -11.4098 83.2266 161.325 -30.5192 -31.5487 -32.5569 6.09409 ENERGY: 797100 2865.0048 12393.6396 6524.6352 276.8811 -120491.5934 1412.6856 0.0000 0.0000 32090.3454 -64928.4017 312.4910 -64709.8048 -64693.2040 311.6711 317.0468 335.7696 459825.4753 80.2102 82.1118 PRESSURE: 797150 223.359 -60.8638 148.055 -60.8638 266.347 -39.2138 148.055 -39.2138 105.922 GPRESSURE: 797150 211.934 -5.82596 221.813 -68.1032 365.64 -109.748 137.298 13.7601 131.483 PRESSAVG: 797150 -60.5434 82.0221 59.688 82.0221 115.374 -73.7154 59.688 -73.7154 16.6608 GPRESSAVG: 797150 -56.9483 87.9536 52.9793 71.9184 120.169 -76.7176 69.3188 -79.3854 8.54528 ENERGY: 797150 2909.5522 12587.7909 6536.4471 262.5273 -120453.4014 1186.6212 0.0000 0.0000 31958.5042 -65011.9585 311.2071 -64789.2957 -64787.9298 311.7972 198.5429 236.3523 460384.4340 23.8304 23.9221 PRESSURE: 797200 -101.664 236.917 -156.815 236.917 189.225 -239.544 -156.815 -239.544 -313.591 GPRESSURE: 797200 -110.031 223.86 -160.58 198.593 184.422 -340.444 -222.746 -257.349 -225.833 PRESSAVG: 797200 -153.758 63.8325 -31.2584 63.8325 113.377 -10.0516 -31.2584 -10.0516 8.48335 GPRESSAVG: 797200 -152.112 58.0738 -25.0043 74.3133 113.9 -3.40893 -20.3109 -13.4008 11.9846 ENERGY: 797200 2910.9993 12356.6490 6525.2110 261.2345 -120381.7601 1238.2094 0.0000 0.0000 31862.1107 -65227.3462 310.2685 -65008.6192 -64993.2611 310.8526 -75.3434 -50.4806 460495.4272 -10.6327 -8.7424 PRESSURE: 797250 -64.7968 41.4275 278.245 41.4275 108.995 141.952 278.245 141.952 255.001 GPRESSURE: 797250 -86.5031 -9.5106 323.37 57.8734 129.006 43.3668 63.9565 328.732 296.379 PRESSAVG: 797250 -138.003 -37.4189 12.0837 -37.4189 -114.818 18.6273 12.0837 18.6273 -66.9004 GPRESSAVG: 797250 -136.98 -29.0291 21.8198 -50.1836 -115.103 14.6774 -3.08648 21.3127 -70.2493 ENERGY: 797250 2778.7971 12502.8464 6506.4737 279.3939 -120184.9915 1220.2707 0.0000 0.0000 31771.3902 -65125.8195 309.3850 -64903.9540 -64905.2852 310.3362 99.7330 112.9607 460715.0494 -106.5737 -107.4440 PRESSURE: 797300 127.032 29.6447 -178.077 29.6447 -464.98 -116.025 -178.077 -116.025 -518.262 GPRESSURE: 797300 196.499 -228.53 -153.676 66.5586 -432.588 -50.7432 -87.3641 -168.844 -560.727 PRESSAVG: 797300 -138.402 -118.837 -10.7862 -118.837 -175.685 -50.4508 -10.7862 -50.4508 3.79902 GPRESSAVG: 797300 -141.976 -119.052 -8.26823 -120.495 -176.314 -47.9072 -3.83459 -55.8481 4.14589 ENERGY: 797300 2853.1961 12427.8944 6523.9000 270.2994 -120306.6112 1169.8876 0.0000 0.0000 31886.8092 -65174.6245 310.5090 -64951.0736 -64962.1981 310.1550 -285.4035 -265.6053 461350.1723 -103.4294 -104.7147 PRESSURE: 797350 -148.165 -22.2712 -255.156 -22.2712 401.12 62.7207 -255.156 62.7207 206.092 GPRESSURE: 797350 -15.7992 21.1816 -201.835 0.858518 397.173 22.9294 -213.675 84.1958 185.402 PRESSAVG: 797350 -30.7934 17.8008 -25.8346 17.8008 6.07973 119.435 -25.8346 119.435 40.5637 GPRESSAVG: 797350 -22.8681 7.6687 -34.4432 32.1719 5.21255 106.671 -18.9106 123.269 30.7868 ENERGY: 797350 2861.0039 12394.2034 6519.6629 263.8892 -120583.9570 1416.3081 0.0000 0.0000 32038.5231 -65090.3664 311.9863 -64874.5888 -64856.9645 310.9147 153.0158 188.9253 460442.9549 5.2833 4.3771 PRESSURE: 797400 9.70586 200.166 197.936 200.166 -414.274 313.398 197.936 313.398 14.9542 GPRESSURE: 797400 -40.2867 111.877 278.333 224.378 -378.406 301.249 134.701 234.614 84.9085 PRESSAVG: 797400 -3.76194 28.9181 56.0787 28.9181 52.0186 -55.1033 56.0787 -55.1033 -31.3367 GPRESSAVG: 797400 -8.70539 28.785 75.8502 20.2247 51.1216 -55.9216 41.1323 -48.469 -24.1426 ENERGY: 797400 2940.4919 12273.4598 6572.7658 257.6714 -120441.9733 1257.1342 0.0000 0.0000 32137.2188 -65003.2312 312.9474 -64784.6003 -64774.3557 311.3679 -129.8713 -111.2614 460553.7009 5.6400 6.0912 PRESSURE: 797450 -196.014 126.553 337.237 126.553 -496.25 -23.1187 337.237 -23.1187 133.315 GPRESSURE: 797450 -213.342 154.796 349.643 112.874 -341.627 -241.925 296.508 73.7611 90.9107 PRESSAVG: 797450 -29.0916 11.2367 -87.4712 11.2367 -230.847 49.8347 -87.4712 49.8347 69.2765 GPRESSAVG: 797450 -29.318 14.5925 -99.8763 4.14903 -223.022 54.9255 -76.5457 36.4912 58.6069 ENERGY: 797450 2908.8596 12453.4878 6479.5334 266.2789 -120291.7109 1207.7700 0.0000 0.0000 31911.0174 -65064.7638 310.7447 -64841.0768 -64846.3173 311.0918 -186.3165 -154.6861 460778.6348 -63.5541 -64.5778 PRESSURE: 797500 108.661 99.1974 -305.512 99.1974 214.685 152.453 -305.512 152.453 308.205 GPRESSURE: 797500 132.822 61.9579 -281.094 -3.80422 240.28 -101.171 -269.433 208.002 313.754 PRESSAVG: 797500 -32.8742 -111.874 -35.5527 -111.874 43.562 -50.925 -35.5527 -50.925 5.47429 GPRESSAVG: 797500 -37.1927 -112.947 -36.1742 -106.151 36.5895 -52.6938 -34.9485 -37.7245 6.04329 TIMING: 797500 CPU: 1311.59, 0.0287318/step Wall: 1311.59, 0.0287318/step, 1.63213 hours remaining, 81453 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 797500 2846.5619 12401.9400 6521.3110 284.3611 -120504.1707 1352.0040 0.0000 0.0000 32009.2154 -65088.7774 311.7009 -64864.8690 -64871.1613 311.1748 210.5173 228.9521 460715.6778 5.3874 1.8134 PRESSURE: 797550 64.0628 131.518 9.62992 131.518 -594.737 -60.8493 9.62992 -60.8493 559.057 GPRESSURE: 797550 62.1574 104.588 63.7583 212.995 -482.816 -121.663 205.304 -87.7124 529.641 PRESSAVG: 797550 -79.7011 2.34446 -63.3276 2.34446 -174.17 -80.4697 -63.3276 -80.4697 101.382 GPRESSAVG: 797550 -78.955 6.95092 -56.8956 1.59157 -173.84 -88.657 -74.7161 -81.1228 104.736 ENERGY: 797550 2875.4335 12466.4910 6534.2140 264.1240 -120468.1032 1332.8497 0.0000 0.0000 32023.9829 -64971.0081 311.8448 -64750.9200 -64742.3633 311.6337 9.4610 36.3272 460731.5935 -50.8295 -49.3529 PRESSURE: 797600 -64.5861 211.266 -42.0966 211.266 95.8664 -141.126 -42.0966 -141.126 -204.419 GPRESSURE: 797600 -40.4758 153.04 -59.107 173.168 141.931 -193.969 20.2088 -109.285 -179.526 PRESSAVG: 797600 15.0327 107.539 -121.925 107.539 -132.93 13.6731 -121.925 13.6731 -15.9663 GPRESSAVG: 797600 8.98989 93.2259 -131.253 111.696 -127.756 14.1901 -118.429 19.7958 -13.8285 ENERGY: 797600 2860.5715 12500.9850 6507.6652 247.6681 -120260.2907 1288.8278 0.0000 0.0000 32007.2344 -64847.3388 311.6817 -64626.6480 -64619.2190 311.5060 -57.7127 -26.0235 461489.3075 -44.6211 -44.1983 PRESSURE: 797650 -84.6094 231.759 226.581 231.759 54.821 -114.182 226.581 -114.182 -276.877 GPRESSURE: 797650 -31.8561 421.202 265.679 77.5472 6.42428 -212.743 130.843 15.0018 -176.801 PRESSAVG: 797650 29.7408 9.55406 -90.0317 9.55406 67.2556 -67.3967 -90.0317 -67.3967 47.2361 GPRESSAVG: 797650 32.6352 10.3675 -87.4638 24.6265 61.6297 -60.6179 -88.8773 -73.1916 47.3359 ENERGY: 797650 2875.3259 12463.5264 6535.1262 268.7716 -120000.2124 1144.1485 0.0000 0.0000 31730.6534 -64982.6604 308.9884 -64759.8174 -64759.3335 310.8111 -102.2218 -67.4111 461883.8452 48.0775 47.2003 PRESSURE: 797700 335.001 207.274 -98.1271 207.274 -32.2153 79.2015 -98.1271 79.2015 -252.549 GPRESSURE: 797700 403.177 168.57 -146.627 191.982 -18.3766 4.39358 -83.5577 34.0317 -231.403 PRESSAVG: 797700 6.08089 112.206 -85.2725 112.206 -107.945 62.6732 -85.2725 62.6732 -43.0431 GPRESSAVG: 797700 6.7018 102.183 -83.4763 103.523 -105.904 63.29 -92.8591 48.2431 -44.482 ENERGY: 797700 2883.5530 12595.9272 6528.8748 263.9617 -120611.4390 1551.9968 0.0000 0.0000 31924.7218 -64862.4036 310.8782 -64641.0401 -64639.6812 311.8978 16.7455 51.1324 460588.6615 -48.3023 -47.8948 PRESSURE: 797750 167.966 121.661 157.719 121.661 19.4777 4.25479 157.719 4.25479 233.325 GPRESSURE: 797750 222.023 147.388 315.802 105.956 81.0456 -90.8478 122.919 101.249 176.151 PRESSAVG: 797750 -49.2011 55.6166 -85.7032 55.6166 109.568 -74.3141 -85.7032 -74.3141 34.6155 GPRESSAVG: 797750 -50.9611 56.2098 -78.63 56.6999 115.048 -77.389 -80.7389 -71.3931 28.3439 ENERGY: 797750 2929.7439 12528.6522 6504.5741 254.1768 -120387.0747 1333.5243 0.0000 0.0000 31970.5091 -64865.8945 311.3240 -64641.5923 -64649.1355 312.4479 140.2563 159.7397 459673.3622 31.6609 30.8101 PRESSURE: 797800 204.932 155.425 48.1051 155.425 -110.594 -29.0606 48.1051 -29.0606 -302.725 GPRESSURE: 797800 106.775 186.884 -100.234 106.759 -40.189 -47.2658 -53.8257 -5.33458 -201.909 PRESSAVG: 797800 57.1499 113.106 13.2686 113.106 -77.1826 0.490906 13.2686 0.490906 11.0577 GPRESSAVG: 797800 55.725 115.547 5.57442 117.881 -80.2452 -5.07842 14.8611 9.33039 15.6496 ENERGY: 797800 2922.5876 12476.2435 6502.5001 251.1885 -120354.3059 1233.9077 0.0000 0.0000 32024.6062 -64943.2722 311.8508 -64722.1869 -64721.0949 311.8412 -69.4621 -45.1077 460060.9912 -2.9917 -2.9569 PRESSURE: 797850 -359.347 -30.3233 -132.763 -30.3233 -371.615 64.2197 -132.763 64.2197 -451.323 GPRESSURE: 797850 -311.71 -75.6771 -303.859 20.8811 -385.492 244.677 -45.7339 -19.5828 -338.561 PRESSAVG: 797850 -86.4192 112.868 -71.1657 112.868 6.2009 -33.1385 -71.1657 -33.1385 14.614 GPRESSAVG: 797850 -90.1178 106.194 -70.8942 119.1 11.367 -37.4731 -67.4928 -36.4765 12.4122 ENERGY: 797850 2908.8706 12462.0452 6520.6905 263.3454 -120143.6835 994.5963 0.0000 0.0000 32027.3121 -64966.8233 311.8772 -64744.8399 -64749.2794 311.3876 -394.0950 -345.2543 459989.9286 -21.8681 -22.1129 PRESSURE: 797900 263.387 72.4016 16.7246 72.4016 386.491 85.9775 16.7246 85.9775 -331.975 GPRESSURE: 797900 228.221 105.821 40.211 75.7957 324.78 54.5946 -79.0868 -97.0637 -180.613 PRESSAVG: 797900 84.4187 27.8981 -50.6384 27.8981 -59.7392 -110.744 -50.6384 -110.744 6.08072 GPRESSAVG: 797900 81.034 47.6606 -40.8895 22.9684 -63.3395 -108.897 -52.4731 -109.717 11.1344 ENERGY: 797900 2881.9399 12489.2384 6472.0558 249.2059 -120369.8809 1280.5975 0.0000 0.0000 32000.7381 -64996.1052 311.6184 -64777.7429 -64767.1138 311.5490 105.9678 124.1290 460024.4352 10.2534 9.6097 PRESSURE: 797950 417.379 103.907 -292.575 103.907 -382.111 89.9283 -292.575 89.9283 7.50735 GPRESSURE: 797950 325.304 -82.7293 -330.106 137.475 -281.557 68.7225 -409.901 7.42493 58.6937 PRESSAVG: 797950 -57.1951 35.7011 -94.559 35.7011 -99.5099 -62.8472 -94.559 -62.8472 -49.7612 GPRESSAVG: 797950 -55.1143 26.502 -97.6848 32.4552 -101.38 -62.9252 -100.679 -72.856 -52.8562 ENERGY: 797950 2943.2326 12449.4562 6584.5367 249.9154 -120268.1744 1256.9478 0.0000 0.0000 31653.1201 -65130.9656 308.2333 -64907.3604 -64915.5999 311.4780 14.2587 34.1468 459615.7567 -68.8220 -69.7834 WRITING COORDINATES TO DCD FILE AT STEP 798000 WRITING COORDINATES TO RESTART FILE AT STEP 798000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 798000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 798000 169.364 241.579 -103.858 241.579 82.8381 103.965 -103.858 103.965 -62.8533 GPRESSURE: 798000 98.3707 156.574 -34.9097 294.409 97.806 151.485 -71.0051 107.594 48.4311 PRESSAVG: 798000 -2.72725 11.2786 -37.4344 11.2786 -58.9803 -11.7082 -37.4344 -11.7082 73.2591 GPRESSAVG: 798000 -5.30904 10.7276 -27.3394 20.085 -64.7196 -8.19698 -40.935 -1.20964 75.6554 TIMING: 798000 CPU: 1326.07, 0.0289591/step Wall: 1326.07, 0.0289591/step, 1.64102 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: 798000 2873.1581 12413.8172 6525.1012 247.8301 -120498.1902 1305.2405 0.0000 0.0000 31888.4000 -65244.6432 310.5245 -65025.4057 -65016.5735 310.2019 63.1163 81.5359 459096.1868 3.8505 1.8756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 798000 PRESSURE: 798050 -347.352 -87.3848 139.942 -87.3848 -241.983 117.935 139.942 117.935 329.729 GPRESSURE: 798050 -369.689 -181.027 -2.85573 -16.4992 -206.71 159.306 241.656 49.8649 367.338 PRESSAVG: 798050 -4.44127 100.524 11.49 100.524 -89.2053 -49.9897 11.49 -49.9897 6.83706 GPRESSAVG: 798050 -3.55532 101.277 12.3528 97.5855 -89.5857 -55.8207 13.085 -40.4981 11.3983 ENERGY: 798050 2902.9191 12432.0934 6492.1909 246.6656 -120529.9725 1353.2131 0.0000 0.0000 31727.6666 -65375.2238 308.9593 -65150.4135 -65163.2818 310.1262 -86.5355 -69.6871 459797.4591 -28.9365 -27.2476 PRESSURE: 798100 -159.666 164.428 -206.918 164.428 -250.084 33.4532 -206.918 33.4532 -57.0576 GPRESSURE: 798100 -132.849 190.344 -166.905 78.5259 -104.204 213.197 -114.137 -23.2421 -95.0023 PRESSAVG: 798100 -213.482 29.2336 -191.867 29.2336 -278.372 -28.6525 -191.867 -28.6525 63.4829 GPRESSAVG: 798100 -215.511 30.7795 -198.958 24.8843 -272.205 -22.0947 -188.352 -33.5177 59.4867 ENERGY: 798100 2897.2284 12327.1454 6551.6747 258.2465 -120518.4285 1203.4451 0.0000 0.0000 31671.8716 -65608.8167 308.4159 -65389.5978 -65382.3435 309.3536 -155.6026 -110.6853 459718.2034 -142.7905 -142.7432 PRESSURE: 798150 -74.387 -51.9289 26.2457 -51.9289 -563.087 -206.005 26.2457 -206.005 -172.876 GPRESSURE: 798150 12.0996 -80.553 -8.5999 -121.794 -505.403 -167.263 101.01 -150.025 -233.173 PRESSAVG: 798150 80.3967 52.0976 -29.3947 52.0976 -50.6079 160.704 -29.3947 160.704 -40.4625 GPRESSAVG: 798150 74.7636 39.8633 -19.0094 55.6911 -54.0171 172.482 -39.7397 167.575 -35.5056 ENERGY: 798150 2834.2540 12318.5081 6545.3191 264.9510 -120614.7474 1121.6295 0.0000 0.0000 31841.6652 -65688.4204 310.0694 -65466.4476 -65470.4908 308.7229 -270.1167 -242.1590 459088.7960 -3.5579 -4.9197 PRESSURE: 798200 -433.718 -206.842 -405.363 -206.842 -379.751 -166.667 -405.363 -166.667 29.9567 GPRESSURE: 798200 -453.215 -52.2393 -492.303 -195.956 -342.396 -92.4419 -222.708 58.7585 63.9714 PRESSAVG: 798200 -151.53 130.009 2.85723 130.009 -70.4651 84.2693 2.85723 84.2693 -13.0502 GPRESSAVG: 798200 -148.202 137.263 -7.38903 129.437 -69.9571 77.2955 10.8471 86.3749 -18.8856 ENERGY: 798200 2820.2169 12395.1721 6480.1479 260.4815 -120546.1521 1123.5204 0.0000 0.0000 31790.1788 -65676.4346 309.5680 -65457.0826 -65453.9594 308.6764 -261.1708 -243.8798 459179.4880 -78.3485 -79.0149 PRESSURE: 798250 158.899 130.363 198.69 130.363 -250.174 -38.3945 198.69 -38.3945 -155.902 GPRESSURE: 798250 141.034 59.3911 203.012 28.3541 -216.13 -141.271 149.815 -32.0742 -106.462 PRESSAVG: 798250 -30.4009 15.6894 3.3754 15.6894 75.6164 -72.8308 3.3754 -72.8308 129.653 GPRESSAVG: 798250 -34.2141 18.7413 -0.648107 9.79933 82.9723 -74.1714 1.64218 -82.1554 128.99 ENERGY: 798250 2889.0391 12327.9973 6495.6449 259.1729 -120638.4898 1344.9038 0.0000 0.0000 31529.5060 -65792.2258 307.0296 -65569.8531 -65577.9567 309.2455 -82.3924 -60.5193 459364.0944 58.2896 59.2494 PRESSURE: 798300 -200.879 -183.663 176.312 -183.663 243.259 -125.286 176.312 -125.286 -99.7776 GPRESSURE: 798300 -205.777 -264.368 36.697 -152.049 239.397 -98.7589 123.678 -157.235 45.6185 PRESSAVG: 798300 -182.504 -8.49055 9.95724 -8.49055 -9.67812 -90.8606 9.95724 -90.8606 51.8548 GPRESSAVG: 798300 -183.477 -13.0627 13.8305 -4.65872 -14.7589 -83.0906 11.219 -94.8658 52.7294 ENERGY: 798300 2763.4359 12324.6142 6473.3242 272.3542 -120589.9340 1204.9976 0.0000 0.0000 31748.6422 -65802.5658 309.1635 -65580.4629 -65591.7689 308.6756 -19.1326 26.4130 458894.7546 -46.7759 -48.5023 PRESSURE: 798350 53.5803 -250.589 374.01 -250.589 -45.0265 -25.0361 374.01 -25.0361 -478.329 GPRESSURE: 798350 13.1281 -168.199 169.958 -234.386 11.3419 -7.14966 257.42 -214.619 -420.937 PRESSAVG: 798350 -43.9996 -28.2616 49.4972 -28.2616 -161.269 -52.9839 49.4972 -52.9839 -28.6031 GPRESSAVG: 798350 -34.8645 -27.116 39.0228 -24.5609 -164.048 -46.7157 42.8343 -53.5992 -25.8695 ENERGY: 798350 2858.6389 12318.4626 6517.9550 267.6568 -120806.9119 1435.4747 0.0000 0.0000 31593.2906 -65815.4333 307.6507 -65595.3100 -65599.7539 308.1664 -156.5919 -132.1558 459393.5633 -77.9572 -74.9274 PRESSURE: 798400 547.909 -106.484 -42.6089 -106.484 253.125 -195.896 -42.6089 -195.896 -142.53 GPRESSURE: 798400 403.346 -121.222 41.8331 -140.064 372.458 -148.943 36.6939 -273.041 -70.9349 PRESSAVG: 798400 99.5392 23.7441 29.7365 23.7441 -80.0438 -115.869 29.7365 -115.869 68.7051 GPRESSAVG: 798400 91.2014 25.4047 31.2233 16.7852 -63.7452 -119.611 32.7838 -118.156 70.3504 ENERGY: 798400 2868.2136 12286.0944 6487.6470 256.2708 -120952.3480 1521.5394 0.0000 0.0000 31783.2100 -65749.3727 309.5001 -65528.8623 -65534.6653 309.2945 219.5012 234.9564 458829.5957 29.4002 32.6022 PRESSURE: 798450 -354.586 44.926 174.178 44.926 -84.7959 -33.5934 174.178 -33.5934 49.0847 GPRESSURE: 798450 -303.009 292.651 94.7813 35.3149 28.2481 -97.1312 171.644 -74.418 24.5206 PRESSAVG: 798450 -143.417 -68.5735 -70.9286 -68.5735 21.7014 -98.5621 -70.9286 -98.5621 -32.8503 GPRESSAVG: 798450 -136.632 -63.2195 -70.5146 -64.8829 21.2246 -95.867 -70.3201 -93.0006 -40.7092 ENERGY: 798450 2809.7379 12184.6658 6472.4502 269.9846 -120799.9752 1319.1321 0.0000 0.0000 31842.2253 -65901.7794 310.0748 -65681.1031 -65686.1045 309.4340 -130.0990 -83.4134 458974.9220 -51.5219 -52.0387 PRESSURE: 798500 43.4531 238.055 39.9843 238.055 102.012 -78.3228 39.9843 -78.3228 603.969 GPRESSURE: 798500 106.217 285.638 -89.1839 454.92 132.14 -65.169 66.878 -88.8525 625.362 PRESSAVG: 798500 -106.112 -48.2908 -137.032 -48.2908 -116.868 -97.7945 -137.032 -97.7945 -41.7541 GPRESSAVG: 798500 -102.533 -46.8173 -145.359 -52.8653 -113.463 -94.9938 -146.939 -105.494 -42.5382 TIMING: 798500 CPU: 1340.44, 0.0287384/step Wall: 1340.44, 0.0287384/step, 1.62452 hours remaining, 81448 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 798500 2778.5244 12478.7731 6539.7320 267.7443 -120872.1173 1539.8917 0.0000 0.0000 31495.9980 -65771.4538 306.7033 -65548.7984 -65563.4305 308.1361 249.8115 287.9064 458264.7619 -88.2447 -86.1780 PRESSURE: 798550 -45.104 366.996 100.694 366.996 28.8356 -78.6984 100.694 -78.6984 196.522 GPRESSURE: 798550 -3.92449 333.379 133.139 211.044 11.7017 -115.166 61.178 -44.7183 215.304 PRESSAVG: 798550 -6.9559 8.02949 -38.1099 8.02949 32.0582 -80.9164 -38.1099 -80.9164 122.725 GPRESSAVG: 798550 -5.7182 -1.29487 -37.3041 16.1963 22.9462 -84.9235 -26.2444 -73.4038 126.209 ENERGY: 798550 2813.6985 12406.0388 6499.2467 258.1491 -120772.2518 1339.8871 0.0000 0.0000 31725.6121 -65729.6196 308.9393 -65510.7472 -65511.2632 308.5302 60.0844 74.3605 458982.6544 49.2758 47.8125 PRESSURE: 798600 -20.683 210.536 -171.64 210.536 -374.221 267.942 -171.64 267.942 -97.5228 GPRESSURE: 798600 -55.5214 143.877 -240.175 202.841 -269.831 230.573 -195.382 220.587 -107.62 PRESSAVG: 798600 -151.052 59.3079 -32.8051 59.3079 -89.3952 46.5666 -32.8051 46.5666 -24.107 GPRESSAVG: 798600 -163.174 65.8078 -37.0069 59.501 -88.9249 52.9607 -40.3577 43.2198 -15.3967 ENERGY: 798600 2853.4906 12404.0685 6509.5393 268.7627 -120919.2738 1351.8393 0.0000 0.0000 31726.3894 -65805.1840 308.9468 -65585.4347 -65588.5615 308.3703 -164.1423 -144.3241 458620.1156 -88.1846 -89.1652 PRESSURE: 798650 -161.755 -51.4759 -64.4516 -51.4759 256.664 -169.828 -64.4516 -169.828 377.394 GPRESSURE: 798650 33.6659 -43.7096 56.5458 -118.667 210.07 -158.315 -117.52 -200.982 325.291 PRESSAVG: 798650 14.6683 -54.6562 60.9577 -54.6562 16.4577 -132.611 60.9577 -132.611 18.9071 GPRESSAVG: 798650 21.5155 -62.1057 69.6446 -62.611 10.3707 -152.313 67.841 -127.355 16.3776 ENERGY: 798650 2845.3430 12391.4345 6514.4884 256.7523 -120826.8263 1253.5820 0.0000 0.0000 31747.3093 -65817.9168 309.1505 -65601.3658 -65588.6622 308.5647 157.4345 189.6756 458584.3586 16.6777 16.0879 PRESSURE: 798700 -75.8025 -83.3612 -356.133 -83.3612 -27.3643 19.6963 -356.133 19.6963 -229.699 GPRESSURE: 798700 -90.7237 -110.028 -315.315 -44.5096 -65.5842 131.872 -476.197 -91.7123 -111.387 PRESSAVG: 798700 -126.349 -38.6718 -42.1177 -38.6718 -3.30759 -75.3803 -42.1177 -75.3803 -51.2207 GPRESSAVG: 798700 -131.405 -35.6645 -43.8904 -42.5194 6.49723 -48.9904 -41.2234 -77.7398 -49.9208 ENERGY: 798700 2817.8441 12390.2986 6492.8269 237.3301 -120858.4354 1400.8983 0.0000 0.0000 31655.0047 -65864.2327 308.2517 -65644.1143 -65644.5679 308.5972 -110.9553 -89.2316 459194.3213 -60.2924 -58.2763 PRESSURE: 798750 52.9309 -55.7602 149.942 -55.7602 -283.077 98.8048 149.942 98.8048 181.038 GPRESSURE: 798750 -10.3914 1.35077 280.734 63.453 -141.062 -72.8982 22.4018 56.0757 193.682 PRESSAVG: 798750 -166.259 2.65468 -19.1491 2.65468 1.33963 -241.413 -19.1491 -241.413 73.7479 GPRESSAVG: 798750 -167.424 -1.92256 -14.2675 5.81413 -3.36465 -252.294 -25.7909 -237.508 79.484 ENERGY: 798750 2830.6353 12270.1259 6464.7214 264.8445 -121195.8168 1411.0477 0.0000 0.0000 32127.5414 -65826.9004 312.8532 -65609.2821 -65599.4379 310.0368 -16.3692 14.0762 458603.8914 -30.3903 -30.4348 PRESSURE: 798800 825.683 81.3417 25.3977 81.3417 -39.1088 -185.89 25.3977 -185.89 590.463 GPRESSURE: 798800 868.181 50.9214 48.0517 153.48 45.9209 -50.6176 8.63448 -323.614 616.652 PRESSAVG: 798800 150.367 40.6735 24.8384 40.6735 -21.2586 17.1233 24.8384 17.1233 72.3446 GPRESSAVG: 798800 158.097 53.948 19.1725 43.472 -19.5333 26.8017 26.329 10.8918 68.6212 ENERGY: 798800 2892.1577 12418.1405 6508.2386 260.2341 -121242.7829 1711.4731 0.0000 0.0000 31669.9435 -65782.5953 308.3972 -65563.1311 -65558.1924 309.6579 459.0122 510.2511 458027.4681 67.1511 69.0617 PRESSURE: 798850 -74.7865 -97.6997 41.565 -97.6997 -161.25 -378.431 41.565 -378.431 -58.9777 GPRESSURE: 798850 -81.8668 -29.1057 -22.8756 -118.054 -99.2256 -377.243 36.6299 -222.222 -59.7731 PRESSAVG: 798850 153.809 82.1851 101.847 82.1851 44.2302 -141.872 101.847 -141.872 65.8694 GPRESSAVG: 798850 150.868 77.9551 112.551 74.2071 45.3117 -135.888 104.248 -151.429 66.6611 ENERGY: 798850 2834.3624 12332.3335 6503.4869 275.8228 -120943.6781 1468.8431 0.0000 0.0000 31727.1934 -65801.6360 308.9547 -65584.5720 -65571.7430 309.1764 -98.3379 -80.2885 457940.1612 87.9695 87.6136 PRESSURE: 798900 61.9306 -62.0834 -155.114 -62.0834 -87.4308 159.312 -155.114 159.312 -98.2987 GPRESSURE: 798900 145.245 3.66547 -131.365 33.349 -129.515 152.763 -206.325 70.7115 -105.768 PRESSAVG: 798900 13.1801 48.4139 13.9999 48.4139 -71.0216 -32.8807 13.9999 -32.8807 -15.924 GPRESSAVG: 798900 5.23364 49.7069 5.85703 52.5738 -70.2944 -36.9808 11.9047 -21.0456 -8.05572 ENERGY: 798900 2900.4470 12281.3833 6501.9648 267.6490 -121093.6503 1518.8860 0.0000 0.0000 31970.8842 -65652.4359 311.3277 -65431.0947 -65434.7483 310.4712 -41.2663 -30.0123 458272.1113 -24.5885 -24.3722 PRESSURE: 798950 -305.312 -52.926 257.058 -52.926 31.8431 -68.0586 257.058 -68.0586 49.8972 GPRESSURE: 798950 -282.21 -59.4803 367.931 -86.9424 91.6387 -30.4739 262.976 -15.1743 -15.763 PRESSAVG: 798950 -55.373 47.5595 -10.2864 47.5595 61.9186 68.6488 -10.2864 68.6488 -76.503 GPRESSAVG: 798950 -58.4696 44.5071 -14.1813 47.8792 64.8262 61.3376 -3.52019 83.3776 -87.6974 ENERGY: 798950 2897.0101 12488.2054 6543.2924 273.5488 -121008.3848 1413.4537 0.0000 0.0000 31772.6414 -65620.2328 309.3972 -65399.9075 -65397.2314 310.0227 -74.5240 -68.7781 459429.7290 -23.3191 -27.1136 WRITING COORDINATES TO DCD FILE AT STEP 799000 WRITING COORDINATES TO RESTART FILE AT STEP 799000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 799000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 799000 31.2534 150.036 375.516 150.036 45.7551 -96.4574 375.516 -96.4574 -411.076 GPRESSURE: 799000 14.4343 102.549 264.537 171.087 89.2447 -44.8469 195.264 -113.047 -343.871 PRESSAVG: 799000 274.033 124.379 34.9629 124.379 -99.5187 -121.303 34.9629 -121.303 74.4901 GPRESSAVG: 799000 275.21 118.806 31.1519 124.762 -106.713 -112.672 25.1266 -127.12 80.0427 TIMING: 799000 CPU: 1354.84, 0.0288045/step Wall: 1354.84, 0.0288045/step, 1.62425 hours remaining, 81607 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 799000 2919.7117 12409.8631 6505.0147 270.0029 -121021.7690 1355.2450 0.0000 0.0000 31976.8719 -65585.0597 311.3860 -65361.4172 -65373.2005 309.6840 -111.3558 -80.0641 458856.2637 83.0015 82.8465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 799000 PRESSURE: 799050 -115.417 -346.777 -122.235 -346.777 562.398 87.796 -122.235 87.796 -379.093 GPRESSURE: 799050 -47.3988 -341.195 -121.967 -289.357 461.729 19.0684 -85.4584 31.865 -310.785 PRESSAVG: 799050 -108.527 -80.1365 133.696 -80.1365 84.6597 26.9597 133.696 26.9597 22.1909 GPRESSAVG: 799050 -106.275 -74.8402 147.522 -83.5804 74.6322 17.0411 143.014 24.6135 25.9317 ENERGY: 799050 2861.1312 12424.6670 6547.7525 258.5199 -120983.8168 1382.0391 0.0000 0.0000 31893.6941 -65616.0129 310.5760 -65396.0649 -65389.3580 310.5682 22.6293 34.5151 459013.2048 -0.5588 -1.9036 PRESSURE: 799100 40.3223 137.306 47.6285 137.306 156.49 -151.929 47.6285 -151.929 -122.381 GPRESSURE: 799100 24.8605 176.177 12.5812 128.505 282.938 -215.55 -38.0209 -71.2679 -171.074 PRESSAVG: 799100 -63.193 28.4278 -50.6078 28.4278 16.936 -31.5219 -50.6078 -31.5219 36.9455 GPRESSAVG: 799100 -61.5599 32.4193 -53.5255 29.3952 25.3531 -28.951 -54.1136 -23.7838 32.4886 ENERGY: 799100 2882.4493 12409.1443 6500.6968 260.6763 -120947.8433 1520.6158 0.0000 0.0000 31802.9554 -65571.3053 309.6924 -65352.1426 -65344.0917 309.7769 24.8106 45.5748 458681.3675 -3.1039 -1.2394 PRESSURE: 799150 -401.443 399.139 177.771 399.139 -87.6567 17.9813 177.771 17.9813 112.157 GPRESSURE: 799150 -335.871 407.263 153.518 368.835 23.1606 86.8058 106.626 -127.402 15.2035 PRESSAVG: 799150 17.8893 -121.429 -20.3952 -121.429 -21.1002 50.2163 -20.3952 50.2163 -23.3472 GPRESSAVG: 799150 14.4688 -133.439 -17.3129 -115.671 -20.6647 51.0376 -21.2105 48.7226 -18.2678 ENERGY: 799150 2927.1161 12331.7558 6485.4666 275.4169 -120962.8292 1480.4199 0.0000 0.0000 31815.7369 -65646.9170 309.8169 -65425.9440 -65424.2585 310.1732 -125.6474 -99.1690 458680.9528 -8.8527 -8.1546 PRESSURE: 799200 134.357 -147.602 -0.23173 -147.602 237.152 50.1345 -0.23173 50.1345 -270.632 GPRESSURE: 799200 158.518 -118.358 58.1613 -164.515 202.47 200.862 29.8389 -169.121 -265.647 PRESSAVG: 799200 -72.9166 19.8738 145.784 19.8738 55.9676 -2.51631 145.784 -2.51631 -139.202 GPRESSAVG: 799200 -70.273 22.5685 144.028 9.95064 49.8375 2.13494 144.435 -2.13147 -140.823 ENERGY: 799200 2942.8826 12427.7291 6513.4938 249.8628 -121010.4606 1465.1035 0.0000 0.0000 31843.8842 -65567.5046 310.0910 -65340.9425 -65360.6576 310.8404 33.6257 31.7802 458376.0884 -52.0502 -53.7528 PRESSURE: 799250 188.646 173.2 -86.3365 173.2 -395.26 67.2748 -86.3365 67.2748 98.6023 GPRESSURE: 799250 95.535 198.519 64.5496 221.616 -212.856 112.697 -77.9257 -17.4963 83.2512 PRESSAVG: 799250 111.38 -99.1823 34.9743 -99.1823 -26.2212 12.2034 34.9743 12.2034 22.4483 GPRESSAVG: 799250 111.127 -101.982 38.0893 -88.5909 -26.0698 7.10536 42.9841 11.6861 23.315 ENERGY: 799250 2847.0796 12484.2853 6535.9527 265.6875 -120919.5493 1376.1933 0.0000 0.0000 31893.2039 -65517.1471 310.5712 -65294.2762 -65301.2636 310.4991 -36.0042 -11.3565 457948.3553 35.8690 36.1242 PRESSURE: 799300 -93.879 -242.084 174.497 -242.084 319.886 -119.739 174.497 -119.739 -368.556 GPRESSURE: 799300 45.2313 -96.598 169.235 -109.197 324.173 -154.854 100.471 10.2914 -409.476 PRESSAVG: 799300 144.462 50.1209 53.2074 50.1209 90.1182 -128.407 53.2074 -128.407 55.5138 GPRESSAVG: 799300 151 63.3526 50.1625 52.8008 89.8049 -122.149 48.0885 -133.767 56.1092 ENERGY: 799300 2876.7992 12429.0344 6594.9897 253.6945 -120678.2178 1288.6607 0.0000 0.0000 31776.2682 -65458.7711 309.4325 -65235.4487 -65243.3281 310.3372 -47.5162 -13.3572 458715.7989 96.6981 98.9715 PRESSURE: 799350 394.437 57.6339 85.5196 57.6339 204.92 63.144 85.5196 63.144 349.502 GPRESSURE: 799350 509.995 11.7257 112.856 -46.2504 212.194 92.7329 99.7631 38.5859 299.861 PRESSAVG: 799350 -62.0815 53.8736 -41.2784 53.8736 -84.2383 -22.9569 -41.2784 -22.9569 -17.7767 GPRESSAVG: 799350 -57.8632 43.307 -43.3223 48.9616 -83.8635 -30.5337 -37.5236 -22.2951 -24.2259 ENERGY: 799350 2814.4012 12381.2003 6560.4347 258.7083 -120952.1094 1422.2702 0.0000 0.0000 31955.3224 -65559.7724 311.1761 -65337.4034 -65341.3138 309.7898 316.2865 340.6835 457791.7939 -54.6989 -55.3175 PRESSURE: 799400 -35.8959 -95.5805 -60.0643 -95.5805 -200.301 463.098 -60.0643 463.098 229.788 GPRESSURE: 799400 -2.03212 -106.968 68.7827 -96.2146 -98.9495 299.084 -155.903 308.549 129.839 PRESSAVG: 799400 53.2 109.711 49.9942 109.711 -55.559 -35.269 49.9942 -35.269 84.5422 GPRESSAVG: 799400 54.8751 117.623 50.4932 105.624 -52.908 -35.601 51.9518 -40.4199 88.7564 ENERGY: 799400 2840.3503 12480.3564 6591.1025 252.1861 -120947.8716 1424.9283 0.0000 0.0000 31820.8206 -65538.1274 309.8664 -65314.2370 -65325.0140 310.3586 -2.1361 9.6190 458083.7589 27.3944 30.2412 PRESSURE: 799450 -198.058 296.229 -23.7178 296.229 -574.445 -322.973 -23.7178 -322.973 260.61 GPRESSURE: 799450 -261.032 195.596 -65.0902 195.048 -378.61 -276.219 -142.775 -196.607 192.989 PRESSAVG: 799450 -78.594 6.03611 57.6933 6.03611 121.894 -133.103 57.6933 -133.103 13.6165 GPRESSAVG: 799450 -79.5225 -4.94917 52.4617 10.7632 123.078 -132.766 56.7419 -134.984 8.48519 ENERGY: 799450 2924.2191 12360.8420 6478.3269 252.7129 -120783.3875 1334.4367 0.0000 0.0000 31788.7242 -65644.1256 309.5538 -65424.9552 -65417.1414 309.9704 -170.6310 -148.8841 458503.2339 18.9722 17.3470 PRESSURE: 799500 356.443 39.7721 -24.5808 39.7721 -324.339 -137.735 -24.5808 -137.735 -206.759 GPRESSURE: 799500 298.588 29.1947 -64.3438 96.158 -228.919 -77.0689 13.5494 -36.946 -183.739 PRESSAVG: 799500 -19.8971 165.889 33.8755 165.889 128.101 -32.0371 33.8755 -32.0371 -74.6175 GPRESSAVG: 799500 -22.4317 165.266 32.2449 167.755 131.583 -31.5678 24.6082 -15.7791 -70.4909 TIMING: 799500 CPU: 1369.25, 0.0288196/step Wall: 1369.25, 0.0288196/step, 1.6211 hours remaining, 81452 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 799500 2829.6974 12253.3015 6480.4838 274.0773 -120803.6557 1402.5620 0.0000 0.0000 31940.9618 -65622.5719 311.0363 -65402.7850 -65396.7962 309.4250 -58.2183 -38.0237 458565.5147 11.1955 12.8867 PRESSURE: 799550 -130.613 64.3434 -69.2821 64.3434 206.392 4.22978 -69.2821 4.22978 4.25447 GPRESSURE: 799550 -56.2944 -15.6853 -76.1366 40.5398 187.38 130.244 42.1439 86.2502 27.4621 PRESSAVG: 799550 55.8685 -28.257 -6.14174 -28.257 234.783 -23.4143 -6.14174 -23.4143 39.9007 GPRESSAVG: 799550 61.1653 -25.1282 -7.54394 -41.3193 221.889 -21.9405 8.9715 -32.3527 46.5796 ENERGY: 799550 2831.0065 12326.0072 6554.4254 261.4072 -120835.0011 1289.8689 0.0000 0.0000 31899.5629 -65672.7230 310.6332 -65454.3734 -65445.7753 309.3031 26.6780 52.8491 458943.3965 110.1839 109.8780 PRESSURE: 799600 575.949 65.8623 189.267 65.8623 183.345 223.754 189.267 223.754 164.488 GPRESSURE: 799600 651.878 86.0682 288.799 50.153 184.905 190.423 202.408 48.7364 163.862 PRESSAVG: 799600 97.5473 67.9615 140.312 67.9615 -177.037 94.1188 140.312 94.1188 -95.0116 GPRESSAVG: 799600 107.841 64.3664 136.22 74.991 -178.563 99.5186 137.159 91.9622 -109.871 ENERGY: 799600 2860.1915 12578.3940 6531.5784 270.1112 -120995.7299 1551.9474 0.0000 0.0000 31673.8278 -65529.6796 308.4350 -65303.0574 -65326.8705 309.6876 307.9275 333.5482 459492.5462 -58.1672 -60.1980 PRESSURE: 799650 259.857 336.021 -42.4795 336.021 77.3722 167.722 -42.4795 167.722 231.848 GPRESSURE: 799650 322.709 431.949 -82.9268 200.668 96.21 203.011 -77.7023 178.508 253.444 PRESSAVG: 799650 69.3105 72.9975 41.1512 72.9975 157.303 17.9584 41.1512 17.9584 39.5127 GPRESSAVG: 799650 58.1728 80.5562 43.0653 67.9511 154.64 9.82324 32.1833 20.2394 48.2009 ENERGY: 799650 2800.2333 12388.6713 6571.4641 261.2727 -120417.5773 1242.2897 0.0000 0.0000 31744.9191 -65408.7270 309.1273 -65188.4562 -65189.6501 310.0312 189.6924 224.1211 460137.3886 88.7089 87.0045 PRESSURE: 799700 -426.083 310.797 -0.114697 310.797 -301.45 -59.1021 -0.114697 -59.1021 -441.308 GPRESSURE: 799700 -264.061 249.961 226.938 221.332 -325.845 -91.0775 -120.811 74.7807 -465.66 PRESSAVG: 799700 53.4251 46.303 -39.0631 46.303 -105.966 -134.702 -39.0631 -134.702 69.6315 GPRESSAVG: 799700 60.4126 44.5812 -33.3574 52.6815 -111.862 -120.819 -39.0046 -127.955 71.0443 ENERGY: 799700 2923.5688 12331.3571 6606.7636 270.8781 -120652.7443 1215.1778 0.0000 0.0000 31940.9044 -65364.0944 311.0357 -65143.8657 -65141.3621 310.7718 -389.6135 -351.8553 459766.0480 5.6969 6.5316 PRESSURE: 799750 329.981 274.897 10.6788 274.897 145.093 -400.764 10.6788 -400.764 274.241 GPRESSURE: 799750 272.555 256.9 55.6702 225.284 236.651 -379.884 1.58549 -299.805 318.301 PRESSAVG: 799750 9.44309 54.5918 44.128 54.5918 -32.8615 -7.02172 44.128 -7.02172 26.529 GPRESSAVG: 799750 7.32372 54.2234 42.1742 48.9886 -33.7284 -17.9503 46.4996 1.70332 20.8667 ENERGY: 799750 2896.4552 12323.3167 6561.8104 253.4922 -120506.3327 1221.8222 0.0000 0.0000 31742.4451 -65506.9909 309.1032 -65288.1607 -65279.4016 309.5062 249.7715 275.8360 459464.4799 1.0369 -1.8460 PRESSURE: 799800 225.288 78.8669 38.0914 78.8669 182.965 214.358 38.0914 214.358 -231.435 GPRESSURE: 799800 230.782 144.752 27.219 151.098 163.32 106.641 -101.453 254.623 -108.748 PRESSAVG: 799800 -3.8022 76.6996 48.3153 76.6996 -57.1597 -68.2311 48.3153 -68.2311 -66.4473 GPRESSAVG: 799800 -7.049 87.4706 53.9865 81.8767 -55.938 -77.5733 37.2386 -72.6758 -68.4106 ENERGY: 799800 2966.2015 12358.0491 6527.6242 254.7278 -120708.9755 1402.8256 0.0000 0.0000 31743.6880 -65455.8594 309.1153 -65234.2306 -65239.4823 308.7491 58.9391 95.1180 459164.7418 -42.4697 -43.7992 PRESSURE: 799850 -346.217 194.662 -303.329 194.662 -16.4436 -76.2753 -303.329 -76.2753 -740.983 GPRESSURE: 799850 -288.248 178.63 -150.841 78.728 7.82974 -100.854 -272.357 61.1333 -759.524 PRESSAVG: 799850 225.656 75.0277 39.7941 75.0277 -90.1036 49.4826 39.7941 49.4826 17.8597 GPRESSAVG: 799850 215.077 69.2992 30.498 71.7917 -93.638 51.2212 60.2626 52.273 24.222 ENERGY: 799850 2902.0078 12378.2913 6506.2940 259.1081 -120699.4554 1272.2945 0.0000 0.0000 31838.2846 -65543.1752 310.0364 -65321.1629 -65325.1403 309.4182 -367.8812 -346.6474 459507.5660 51.1372 48.5536 PRESSURE: 799900 149.488 -39.1816 108.272 -39.1816 242.821 -54.5561 108.272 -54.5561 482.623 GPRESSURE: 799900 150.813 48.2916 -10.5922 119.709 236.24 -34.2278 -86.5606 -47.4851 527.385 PRESSAVG: 799900 21.1269 50.1502 -34.7897 50.1502 -170.439 29.0736 -34.7897 29.0736 -68.0632 GPRESSAVG: 799900 25.6751 55.9179 -29.0901 57.0915 -168.648 42.7736 -43.3395 36.8603 -73.702 ENERGY: 799900 2840.9890 12431.7746 6486.7487 253.8048 -120918.2824 1410.2452 0.0000 0.0000 31820.4279 -65674.2921 309.8626 -65453.6919 -65451.8601 309.2787 291.6441 304.8126 459050.3096 -72.4583 -72.2251 PRESSURE: 799950 95.3864 108.136 59.487 108.136 -435.713 -55.1342 59.487 -55.1342 -252.4 GPRESSURE: 799950 -0.3735 116.149 110.572 -28.6225 -371.745 -153.832 41.2923 22.745 -178.199 PRESSAVG: 799950 -65.2436 7.78433 15.1697 7.78433 45.9442 -25.2271 15.1697 -25.2271 0.925817 GPRESSAVG: 799950 -70.1122 5.96623 9.73051 -10.0661 30.1465 -30.4332 6.92966 -38.2236 12.7241 ENERGY: 799950 2882.3442 12476.0447 6507.4590 258.4784 -120621.7498 1270.7859 0.0000 0.0000 31624.3106 -65602.3268 307.9528 -65376.3389 -65393.8952 309.0667 -197.5754 -183.4391 459255.6450 -6.1245 -9.0805 PRESSURE: 800000 -372.939 74.8824 7.67177 74.8824 -528.909 -5.37261 7.67177 -5.37261 118.515 GPRESSURE: 800000 -234.415 163.341 89.6918 -19.6902 -426.429 52.5319 -77.049 213.566 -51.9465 PRESSAVG: 800000 18.162 -41.5471 49.7104 -41.5471 -143.104 35.4989 49.7104 35.4989 -29.5175 GPRESSAVG: 800000 13.1687 -33.2712 51.4442 -34.9314 -137.492 35.9847 57.2166 44.1909 -33.9531 TIMING: 800000 CPU: 1383.63, 0.0287683/step Wall: 1383.63, 0.0287683/step, 1.61422 hours remaining, 81552 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800000 2937.1004 12421.7906 6512.1455 267.0414 -120748.2872 1244.4271 0.0000 0.0000 31712.7876 -65652.9946 308.8144 -65433.3623 -65428.4680 309.4384 -261.1108 -237.5968 459513.0494 -51.4865 -52.7587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800000 WRITING COORDINATES TO DCD FILE AT STEP 800000 WRITING COORDINATES TO RESTART FILE AT STEP 800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 800050 -450.797 -21.8646 8.58076 -21.8646 -349.824 -109.204 8.58076 -109.204 -862.743 GPRESSURE: 800050 -381.056 32.1406 90.4851 -89.7525 -325.564 -60.8939 -118.841 -102.354 -841.408 PRESSAVG: 800050 -100.493 35.6323 114.98 35.6323 -26.669 41.2858 114.98 41.2858 -42.8313 GPRESSAVG: 800050 -96.2427 12.4425 117.423 32.4701 -32.6196 44.4343 112.717 40.739 -38.7665 ENERGY: 800050 2869.6933 12336.7305 6502.5596 270.8755 -120388.7397 1097.5460 0.0000 0.0000 31864.8578 -65446.4769 310.2952 -65228.4594 -65218.3542 310.2500 -554.4544 -516.0095 459762.0282 -56.6645 -55.8762 PRESSURE: 800100 15.8567 45.3643 395.854 45.3643 -152.534 -105.979 395.854 -105.979 -76.646 GPRESSURE: 800100 -0.861934 27.978 301.725 43.1944 -164.246 -100.76 223.637 85.2263 18.9498 PRESSAVG: 800100 -90.4163 61.8043 73.8876 61.8043 -94.4504 61.2419 73.8876 61.2419 -53.0449 GPRESSAVG: 800100 -91.3717 74.3082 71.0506 63.6305 -91.173 56.3107 70.8975 67.3732 -52.8305 ENERGY: 800100 2819.3139 12396.2084 6462.4740 277.4965 -120485.7447 1227.0276 0.0000 0.0000 31842.4179 -65460.8064 310.0767 -65242.4379 -65233.5787 309.8984 -71.1077 -48.7193 458972.5429 -79.3039 -78.4584 PRESSURE: 800150 51.5359 56.5341 -278.09 56.5341 235.803 87.9563 -278.09 87.9563 -237.755 GPRESSURE: 800150 99.7217 -75.1915 -310.423 62.5467 202.096 9.23498 -243.704 -55.7249 -186.057 PRESSAVG: 800150 108.37 -62.1166 215.804 -62.1166 -261.817 -2.00346 215.804 -2.00346 -21.5302 GPRESSAVG: 800150 103.685 -69.3646 208.125 -62.9553 -252.59 -4.16654 219.871 5.90384 -22.2072 ENERGY: 800150 2935.8205 12396.8253 6488.9116 262.4678 -120715.8932 1278.4739 0.0000 0.0000 31995.4465 -65357.9474 311.5669 -65136.5007 -65137.1011 310.9649 16.5279 38.5870 458922.5265 -58.3255 -57.0371 PRESSURE: 800200 341.732 -45.0265 -28.1509 -45.0265 198.356 77.4389 -28.1509 77.4389 -438.965 GPRESSURE: 800200 353.486 48.608 70.4924 -56.6142 156.104 1.14621 -53.9373 226.897 -355.081 PRESSAVG: 800200 105.945 106.869 129.981 106.869 27.1779 -33.4578 129.981 -33.4578 14.9756 GPRESSAVG: 800200 104.949 100.417 134.266 103.372 23.1085 -23.2063 130.163 -48.1576 19.8128 ENERGY: 800200 2906.0179 12485.6739 6536.7946 266.5330 -120613.8169 1257.8381 0.0000 0.0000 31837.5891 -65323.3703 310.0297 -65104.8245 -65090.7648 310.1883 33.7074 51.5032 458741.0639 49.3660 49.2902 PRESSURE: 800250 76.9034 -206.323 124.594 -206.323 -161.718 221.469 124.594 221.469 -148.263 GPRESSURE: 800250 52.7178 -234.639 -54.8294 -89.7142 -113.471 285.987 249.678 282.6 -88.6451 PRESSAVG: 800250 168.676 -10.2637 -25.1021 -10.2637 43.7965 -96.04 -25.1021 -96.04 -84.9462 GPRESSAVG: 800250 169.486 -6.71277 -22.5701 9.92417 42.0705 -86.1547 -19.1917 -87.6197 -85.0887 ENERGY: 800250 2829.1218 12571.4174 6483.6006 275.2967 -120673.2100 1370.5296 0.0000 0.0000 31868.0765 -65275.1674 310.3266 -65052.3676 -65054.5089 310.2821 -77.6927 -49.7996 458278.4865 42.5087 42.1559 PRESSURE: 800300 139.281 74.5793 77.6353 74.5793 -303.103 334.281 77.6353 334.281 -255.539 GPRESSURE: 800300 95.0163 102.638 33.6614 62.4601 -353.207 271.779 170.026 282.798 -55.9561 PRESSAVG: 800300 134.172 31.6792 69.7317 31.6792 67.9897 90.0353 69.7317 90.0353 174.49 GPRESSAVG: 800300 128.777 41.8371 63.4505 13.8292 73.2846 88.3 69.2074 87.3497 174.133 ENERGY: 800300 2897.5653 12466.6421 6577.3828 249.7715 -120668.7122 1334.1707 0.0000 0.0000 31842.4557 -65300.7242 310.0771 -65075.4835 -65088.0890 310.4740 -139.7867 -104.7156 458712.5485 125.5505 125.3983 PRESSURE: 800350 28.668 -40.0206 -54.7335 -40.0206 162.263 132.41 -54.7335 132.41 546.986 GPRESSURE: 800350 21.9758 1.34119 -99.4403 91.3366 151.958 -58.5388 -56.1314 278.357 619.573 PRESSAVG: 800350 -50.5423 47.7363 155.68 47.7363 -177.361 25.5481 155.68 25.5481 37.4699 GPRESSAVG: 800350 -47.9636 43.3778 158.675 50.5411 -176.505 12.9299 163.523 23.6241 36.9704 ENERGY: 800350 2904.9656 12413.7355 6497.9341 241.4736 -120627.0779 1370.5273 0.0000 0.0000 31849.9357 -65348.5061 310.1499 -65126.1343 -65127.3181 310.2541 245.9723 264.5024 458458.1329 -63.4776 -62.4993 LDB: TIME 1401.9 LOAD: AVG 2.65182 MAX 2.8399 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.804681 LDB: TIME 1401.9 LOAD: AVG 2.65182 MAX 2.70279 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.804681 PRESSURE: 800400 -38.9111 -42.0184 26.1877 -42.0184 -141.564 101.193 26.1877 101.193 347.596 GPRESSURE: 800400 56.8418 -199.539 -12.7381 120.104 -97.5072 231.537 57.3003 111.292 306.761 PRESSAVG: 800400 90.4681 14.1425 83.2333 14.1425 54.0119 37.6491 83.2333 37.6491 77.1375 GPRESSAVG: 800400 94.334 16.018 88.9687 25.7026 54.5292 39.79 71.7405 40.8124 76.5268 ENERGY: 800400 2947.3073 12344.7723 6563.6455 242.2410 -120646.8807 1250.7762 0.0000 0.0000 31938.6654 -65359.4730 311.0139 -65140.0849 -65131.4907 310.3716 55.7070 88.6986 458577.6252 73.8725 75.1300 PRESSURE: 800450 -106.478 235.844 149.133 235.844 -255.932 157.277 149.133 157.277 361.907 GPRESSURE: 800450 -88.7626 9.70702 98.197 176.554 -222.817 74.5204 77.305 263.025 364.833 PRESSAVG: 800450 -125.193 11.6327 98.3078 11.6327 -1.26634 179.208 98.3078 179.208 -79.0478 GPRESSAVG: 800450 -119.682 2.51781 91.8224 -6.90952 0.897601 182.493 104.542 195.279 -83.3256 ENERGY: 800450 2891.6133 12384.0844 6538.5433 250.5971 -120843.6325 1325.6768 0.0000 0.0000 32118.1028 -65335.0148 312.7613 -65114.8067 -65106.5378 310.5979 -0.1678 17.7510 458979.3004 -68.5023 -67.3701 PRESSURE: 800500 117.795 44.9317 60.2011 44.9317 -69.9504 145.621 60.2011 145.621 -237.271 GPRESSURE: 800500 122.239 130.528 134.313 75.2132 -109.317 140.84 48.9679 233.622 -213.567 PRESSAVG: 800500 63.757 -171.235 166.411 -171.235 -110.421 63.8021 166.411 63.8021 8.85546 GPRESSAVG: 800500 53.746 -160.985 169.57 -173.88 -112.449 70.6979 169.753 49.6387 14.6837 TIMING: 800500 CPU: 1398.06, 0.0288527/step Wall: 1398.06, 0.0288527/step, 1.61495 hours remaining, 81465 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800500 2914.0524 12464.6599 6589.2853 258.1534 -120976.5310 1449.2497 0.0000 0.0000 32151.9997 -65149.1307 313.0914 -64927.3163 -64924.5962 311.1368 -63.1423 -66.8814 458654.5718 -12.6030 -14.6731 PRESSURE: 800550 -119.075 -31.3458 -44.8146 -31.3458 276.107 -111.785 -44.8146 -111.785 -218.643 GPRESSURE: 800550 78.4176 32.1027 -7.83976 -12.1454 223.069 -217.461 -46.7079 -25.8117 -266.865 PRESSAVG: 800550 211.465 6.63033 -62.6509 6.63033 57.952 -21.5256 -62.6509 -21.5256 -15.4811 GPRESSAVG: 800550 224.83 -2.1853 -64.0413 17.3074 47.6102 -28.0806 -60.3259 -17.7976 -14.4729 ENERGY: 800550 2896.6517 12537.5517 6556.9641 266.0457 -120947.5028 1483.9755 0.0000 0.0000 31861.7937 -65344.5205 310.2654 -65118.1762 -65128.5589 311.4247 -20.5367 11.5405 458520.1124 84.6453 85.9890 PRESSURE: 800600 69.5973 -26.3907 -35.4292 -26.3907 -37.9223 4.89824 -35.4292 4.89824 90.0328 GPRESSURE: 800600 103.093 -63.0076 72.2282 -64.4241 59.4371 79.9181 -36.0254 41.2934 43.7313 PRESSAVG: 800600 142.315 -27.4548 -56.1926 -27.4548 182.785 89.689 -56.1926 89.689 -12.2301 GPRESSAVG: 800600 143.439 -24.6752 -59.8379 -41.9146 186.691 101.584 -50.1637 88.8094 -17.3564 ENERGY: 800600 2941.1517 12462.9870 6565.5827 273.8167 -121084.5859 1519.0933 0.0000 0.0000 31981.1790 -65340.7756 311.4279 -65119.1701 -65113.2394 311.1236 40.5692 68.7538 458607.5707 104.2899 104.2577 PRESSURE: 800650 -102.205 -105.004 129.664 -105.004 -143.186 8.37243 129.664 8.37243 -311.23 GPRESSURE: 800650 -128.697 -134.007 40.7379 52.8886 -56.0532 -45.9855 117.547 24.1454 -350.845 PRESSAVG: 800650 92.3516 -24.1113 1.9094 -24.1113 -111.758 -68.153 1.9094 -68.153 -8.34541 GPRESSAVG: 800650 86.0889 -25.3801 -5.54308 -14.4285 -104.585 -71.6355 -4.67524 -70.286 -5.50296 ENERGY: 800650 2872.7312 12533.9339 6505.3701 225.7682 -120729.0959 1410.3470 0.0000 0.0000 31933.8981 -65247.0473 310.9675 -65024.3391 -65022.5388 311.5859 -185.5402 -178.5316 458888.3384 -9.2507 -7.9996 PRESSURE: 800700 450.088 57.1544 184.221 57.1544 -315.447 -251.168 184.221 -251.168 -99.9409 GPRESSURE: 800700 478.124 186.956 30.0556 -51.0561 -227.336 -134.682 120.138 -210.866 -127.429 PRESSAVG: 800700 135.281 -47.6211 71.0054 -47.6211 10.521 43.9096 71.0054 43.9096 -43.1345 GPRESSAVG: 800700 138.12 -45.0332 67.0259 -59.647 9.09417 36.5179 71.4949 41.3784 -37.7923 ENERGY: 800700 2901.1901 12514.2568 6535.3771 264.4825 -120908.1901 1491.5141 0.0000 0.0000 32093.4453 -65107.9242 312.5212 -64887.2094 -64880.0044 311.8674 11.5666 41.1197 458495.7023 34.2223 36.4741 PRESSURE: 800750 2.404 -109.426 -13.6651 -109.426 -309.832 -96.3787 -13.6651 -96.3787 -41.2395 GPRESSURE: 800750 15.5837 -51.4095 16.5167 -245.807 -294.357 -69.3487 -1.34484 -116.946 -6.18638 PRESSAVG: 800750 -23.0695 -74.4241 49.3478 -74.4241 -144.384 59.6641 49.3478 59.6641 23.3404 GPRESSAVG: 800750 -19.9718 -86.5401 46.6245 -70.7482 -138.703 58.3809 41.5748 53.2421 15.1086 ENERGY: 800750 2912.7585 12488.7603 6507.6548 264.6763 -120630.1236 1145.6596 0.0000 0.0000 32128.1534 -65182.4606 312.8591 -64960.0556 -64955.6443 311.7623 -116.2226 -94.9865 457884.9378 -48.0378 -47.8554 PRESSURE: 800800 107.66 -177.723 228.823 -177.723 192.658 27.8182 228.823 27.8182 233.037 GPRESSURE: 800800 151.167 -223.957 337.23 -27.9371 202.998 87.9152 -7.56313 27.1278 238.653 PRESSAVG: 800800 61.019 -48.9374 -20.7473 -48.9374 -53.6539 44.7814 -20.7473 44.7814 22.9726 GPRESSAVG: 800800 55.3017 -50.116 -20.5772 -44.97 -48.7265 47.0778 -13.9299 55.3283 22.202 ENERGY: 800800 2928.2425 12478.3731 6505.7516 275.2885 -120625.6494 1329.2200 0.0000 0.0000 31952.4553 -65156.3183 311.1482 -64934.3279 -64931.1149 312.8238 177.7852 197.6063 457871.1388 10.1126 9.5924 PRESSURE: 800850 326.151 0.0356289 9.23003 0.0356289 -7.05646 -111.136 9.23003 -111.136 106.624 GPRESSURE: 800850 428.845 -20.8441 65.6716 -80.3358 -96.6464 -43.027 -70.5161 2.53497 186.836 PRESSAVG: 800850 -61.5157 45.7461 38.2628 45.7461 -18.1536 38.894 38.2628 38.894 11.2589 GPRESSAVG: 800850 -59.3765 57.2102 38.1623 34.8256 -24.1894 35.2524 29.8368 29.0256 19.0794 ENERGY: 800850 2891.9541 12491.8679 6517.6500 274.2062 -120814.8107 1431.1262 0.0000 0.0000 32021.0797 -65186.9266 311.8165 -64963.1374 -64963.4346 312.0690 141.9063 173.0116 458496.2426 -22.8035 -21.4955 PRESSURE: 800900 -53.2593 104.202 195.079 104.202 -98.5279 14.8677 195.079 14.8677 333.779 GPRESSURE: 800900 -60.4748 32.3432 241.852 256.586 -15.3081 9.38346 121.66 37.3475 343.7 PRESSAVG: 800900 5.83935 16.6347 122.766 16.6347 188.015 46.6232 122.766 46.6232 46.5544 GPRESSAVG: 800900 7.97134 3.85866 126.849 27.386 186.973 47.1057 131.614 57.0532 45.622 ENERGY: 800900 2868.0274 12441.4568 6541.1322 253.0293 -120741.8766 1342.2543 0.0000 0.0000 32129.8653 -65166.1113 312.8758 -64944.2150 -64938.8045 311.5123 60.6639 89.3055 458634.0429 80.1363 80.1886 PRESSURE: 800950 -442.606 106.596 -47.1013 106.596 -29.3339 308.891 -47.1013 308.891 -98.2947 GPRESSURE: 800950 -444.993 152.621 -79.7311 217.979 -18.2363 294.916 -93.1235 227.332 9.90797 PRESSAVG: 800950 -22.7561 110.826 -47.1345 110.826 58.0267 137.946 -47.1345 137.946 25.0674 GPRESSAVG: 800950 -25.3369 108.446 -42.8977 129.874 62.3587 137.059 -50.5411 138.04 29.5243 ENERGY: 800950 2867.8693 12576.3618 6507.7877 271.9798 -120873.0468 1448.3329 0.0000 0.0000 32055.5575 -65145.1577 312.1522 -64924.3383 -64918.1269 312.3962 -190.0784 -151.1073 459006.4175 20.1127 22.1820 PRESSURE: 801000 91.4027 67.6841 -220.337 67.6841 -11.4068 3.12261 -220.337 3.12261 -2.33518 GPRESSURE: 801000 152.148 50.4539 26.4337 13.2417 73.2503 257.708 -449.138 -192.709 -104.515 PRESSAVG: 801000 18.7329 12.1197 -31.2201 12.1197 221.637 128.525 -31.2201 128.525 50.3298 GPRESSAVG: 801000 31.4429 18.5853 -32.9683 1.05943 217.677 130.525 -19.9135 121.074 52.0428 TIMING: 801000 CPU: 1412.47, 0.0288321/step Wall: 1412.47, 0.0288321/step, 1.60979 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: 801000 2939.9704 12546.0197 6492.6700 260.1094 -120817.7250 1483.2666 0.0000 0.0000 32024.5260 -65071.1628 311.8500 -64845.3816 -64856.7826 312.6427 25.8869 40.2945 458649.0607 96.8999 100.3876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 801000 WRITING COORDINATES TO DCD FILE AT STEP 801000 WRITING COORDINATES TO RESTART FILE AT STEP 801000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 801000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 801050 -242.563 65.7608 -127.554 65.7608 -68.9544 -14.4059 -127.554 -14.4059 -317.622 GPRESSURE: 801050 -226.144 107.905 -31.2018 118.442 -3.5457 -8.04435 -198.942 -94.0051 -358.929 PRESSAVG: 801050 131.581 -66.5901 125.665 -66.5901 235.328 56.3139 125.665 56.3139 44.1124 GPRESSAVG: 801050 126.747 -60.8212 137.89 -76.5605 242.132 71.6633 108.161 53.4839 38.5404 ENERGY: 801050 2904.6909 12573.4083 6493.6798 267.5942 -120469.0246 1040.5337 0.0000 0.0000 32035.9671 -65153.1506 311.9615 -64930.6116 -64927.2192 312.6323 -209.7129 -196.2062 459367.1067 137.0070 135.8063 PRESSURE: 801100 424.086 81.4219 138.046 81.4219 -21.2148 -143.082 138.046 -143.082 -364.472 GPRESSURE: 801100 443.01 -25.4141 228.67 144.801 -7.58766 -43.5458 72.5297 -151.728 -345.265 PRESSAVG: 801100 -137.25 8.15933 98.2891 8.15933 -90.1688 -38.1003 98.2891 -38.1003 -40.4581 GPRESSAVG: 801100 -136.901 5.37307 87.193 12.4026 -90.2212 -48.8522 127.975 -34.9047 -45.8782 ENERGY: 801100 2962.4642 12407.9971 6532.9062 282.9182 -120519.3605 1318.2345 0.0000 0.0000 31904.7291 -65110.1111 310.6835 -64889.2567 -64879.7784 311.8483 12.7997 30.0525 459740.2375 -89.2923 -91.0000 PRESSURE: 801150 -351.937 143.649 172.226 143.649 -321.173 33.9145 172.226 33.9145 -322.282 GPRESSURE: 801150 -354.778 72.2131 12.5087 77.6382 -326.979 56.8949 88.9984 38.5061 -254.196 PRESSAVG: 801150 194.671 83.2885 108.03 83.2885 117.543 53.9569 108.03 53.9569 -66.8943 GPRESSAVG: 801150 197.333 66.2004 100.269 85.3871 114.89 55.6879 98.078 69.8745 -63.8488 ENERGY: 801150 2938.3870 12487.6148 6513.9067 272.5320 -120615.8062 1107.2278 0.0000 0.0000 32162.3336 -65133.8043 313.1920 -64909.3596 -64913.5977 311.8659 -331.7974 -311.9842 458992.5414 81.7734 82.7917 PRESSURE: 801200 412.298 -45.0095 170.015 -45.0095 -19.062 129.854 170.015 129.854 778.952 GPRESSURE: 801200 410.11 71.6423 237.112 -227.293 100.833 45.2519 237.992 95.1324 682.964 PRESSAVG: 801200 25.8908 8.54018 14.1946 8.54018 -48.2436 -159.214 14.1946 -159.214 95.4421 GPRESSAVG: 801200 27.8297 20.0574 19.3855 12.4369 -42.3527 -155.656 10.8267 -157.322 80.1428 ENERGY: 801200 2907.1396 12444.3687 6557.2660 257.4238 -120746.1355 1507.4856 0.0000 0.0000 31800.0296 -65272.4222 309.6639 -65048.8167 -65051.1084 311.3538 390.7294 397.9691 458690.9979 24.3631 21.8733 PRESSURE: 801250 58.1708 199.144 -8.05394 199.144 -344.243 -107.309 -8.05394 -107.309 -135.361 GPRESSURE: 801250 36.1199 117.873 40.0382 112.696 -327.913 -30.6302 -38.9769 -43.9572 -99.4707 PRESSAVG: 801250 -3.44946 -9.23542 5.54003 -9.23542 19.4755 11.3748 5.54003 11.3748 69.1907 GPRESSAVG: 801250 -15.2883 -10.8754 12.6946 -14.217 24.4494 2.39144 3.69962 12.4235 70.4152 ENERGY: 801250 2902.9535 12468.1224 6469.5563 258.0604 -120708.8933 1378.7537 0.0000 0.0000 31953.4122 -65278.0348 311.1575 -65060.0995 -65041.5656 311.0006 -140.4774 -130.4212 459408.5709 28.4056 26.5254 PRESSURE: 801300 228.651 -246.158 185.07 -246.158 293.017 146.953 185.07 146.953 -355.415 GPRESSURE: 801300 411.413 -123.997 134.206 -186.394 97.0329 131.73 107.581 129.836 -274.621 PRESSAVG: 801300 158.182 -30.3124 10.4616 -30.3124 -10.0009 49.8725 10.4616 49.8725 -40.2092 GPRESSAVG: 801300 158.732 -32.291 23.2401 -23.682 -10.7296 64.4906 14.7104 36.3261 -37.8718 ENERGY: 801300 2873.3437 12439.9519 6527.3146 257.5204 -120753.7727 1393.0878 0.0000 0.0000 31854.8432 -65407.7111 310.1977 -65188.3233 -65176.4331 310.2886 55.4175 77.9418 459335.8433 35.9907 36.7100 PRESSURE: 801350 86.8126 400.295 263.179 400.295 -193.961 -111.746 263.179 -111.746 269.582 GPRESSURE: 801350 228.052 169.469 41.6963 258.03 -205.136 -141.338 304.493 -123 253.653 PRESSAVG: 801350 93.413 -0.271842 -31.3552 -0.271842 -82.0072 12.4692 -31.3552 12.4692 -2.87043 GPRESSAVG: 801350 104.61 -9.47227 -54.2115 -9.44821 -90.9382 6.95828 -24.7609 22.8759 -5.62409 ENERGY: 801350 2814.2090 12386.4189 6540.3648 270.7177 -120517.8460 1181.6872 0.0000 0.0000 31851.2891 -65473.1592 310.1631 -65254.8637 -65243.2377 309.7612 54.1446 92.1895 458569.4552 2.8451 2.6824 PRESSURE: 801400 -147.382 3.37475 237.203 3.37475 -281.784 119.757 237.203 119.757 133.857 GPRESSURE: 801400 -220.138 144.808 42.1848 58.3198 -139.337 72.8992 301.119 -20.5325 154.449 PRESSAVG: 801400 26.3916 -88.6657 -59.5291 -88.6657 43.8514 31.6639 -59.5291 31.6639 17.25 GPRESSAVG: 801400 24.1133 -81.6165 -50.4916 -87.8719 49.5366 30.9559 -62.097 33.2705 10.4568 ENERGY: 801400 2903.8485 12476.4993 6521.2025 255.9763 -120792.5622 1273.0498 0.0000 0.0000 31836.6723 -65525.3135 310.0207 -65304.2825 -65305.2041 309.4800 -98.4364 -68.3419 458378.7048 29.1643 28.0356 PRESSURE: 801450 -206.627 -105.035 98.1668 -105.035 -21.242 -240.226 98.1668 -240.226 -134.026 GPRESSURE: 801450 -156.781 -0.113758 67.7625 -147.509 -26.4619 -152.458 237.163 -126.512 -105.177 PRESSAVG: 801450 14.7127 -10.2534 118.893 -10.2534 11.9267 -66.4238 118.893 -66.4238 23.264 GPRESSAVG: 801450 17.9136 -4.78166 118.45 -1.77254 5.53004 -65.6913 120.49 -70.5085 29.8881 ENERGY: 801450 2915.9547 12523.7478 6505.2837 234.0084 -120994.7563 1356.3621 0.0000 0.0000 31944.6729 -65514.7266 311.0724 -65293.7442 -65289.2592 311.3453 -120.6317 -96.1401 458379.0563 16.6345 17.7773 PRESSURE: 801500 -252.912 -34.5102 213.208 -34.5102 -64.0024 105.094 213.208 105.094 21.2053 GPRESSURE: 801500 -242.488 -17.1601 312.364 -182.071 -60.4833 -5.07108 185.419 -20.8104 35.0449 PRESSAVG: 801500 39.2149 -68.9261 -17.228 -68.9261 38.1761 56.3518 -17.228 56.3518 -14.928 GPRESSAVG: 801500 40.9469 -74.2283 -15.0876 -80.0238 43.3856 43.2726 -26.9402 59.6239 -15.4388 TIMING: 801500 CPU: 1426.95, 0.0289487/step Wall: 1426.95, 0.0289487/step, 1.61228 hours remaining, 81458 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 801500 2872.5690 12388.0015 6548.7828 265.4491 -120581.8144 1158.9318 0.0000 0.0000 31761.5153 -65586.5649 309.2889 -65363.7467 -65365.1581 310.3684 -98.5696 -89.3088 458609.8298 20.8210 22.9646 PRESSURE: 801550 67.9124 178.09 -142.391 178.09 271.24 71.9837 -142.391 71.9837 139.56 GPRESSURE: 801550 195.41 219.831 32.1605 109.498 372.484 56.6267 -195.516 124.543 9.19407 PRESSAVG: 801550 -5.58713 -54.2855 -14.3999 -54.2855 -74.6245 -4.02532 -14.3999 -4.02532 -42.4479 GPRESSAVG: 801550 -5.69648 -55.851 -13.475 -56.8031 -70.5943 5.54866 -14.1932 -13.8647 -43.8959 ENERGY: 801550 2879.7446 12311.8392 6522.9573 279.7565 -121034.1984 1576.9324 0.0000 0.0000 31993.0094 -65469.9590 311.5431 -65248.5338 -65246.2216 310.5350 159.5710 192.3625 458238.1369 -40.8865 -40.0622 PRESSURE: 801600 -199.984 -71.3978 26.3156 -71.3978 43.7896 230.359 26.3156 230.359 -48.3745 GPRESSURE: 801600 -218.133 -30.5075 74.6013 -26.1752 66.2037 191.247 72.9078 103.42 50.418 PRESSAVG: 801600 36.1451 -40.0188 -30.1089 -40.0188 174.49 -40.1351 -30.1089 -40.1351 48.5126 GPRESSAVG: 801600 37.8156 -41.4217 -38.6704 -35.1567 176.411 -29.6118 -21.5164 -41.1366 44.1052 ENERGY: 801600 2885.2074 12379.5828 6544.2546 271.2576 -120874.3074 1393.0625 0.0000 0.0000 31832.1730 -65568.7695 309.9769 -65351.0009 -65335.1985 310.6721 -68.1896 -33.8370 458188.2494 86.3826 86.1104 PRESSURE: 801650 100.11 -143.016 -81.224 -143.016 131.972 -204.679 -81.224 -204.679 -111.351 GPRESSURE: 801650 148.04 -182.181 -49.4412 -147.003 111.765 -258.983 -176.182 -118.247 -91.2418 PRESSAVG: 801650 2.2564 -82.3901 27.1161 -82.3901 59.6503 73.4748 27.1161 73.4748 -2.42985 GPRESSAVG: 801650 2.46965 -76.5872 36.3386 -83.6609 61.1076 63.5932 29.4539 76.1513 8.70622 ENERGY: 801650 2897.6153 12409.9462 6513.9576 256.5391 -120858.5203 1315.8474 0.0000 0.0000 31871.1804 -65593.4343 310.3568 -65370.1415 -65375.5783 310.0748 40.2438 56.1876 457801.1650 19.8256 24.0945 PRESSURE: 801700 17.4225 -353.161 240.287 -353.161 -258.535 23.2019 240.287 23.2019 502.767 GPRESSURE: 801700 11.7122 -248.515 236.35 -364.809 -49.9952 20.5788 214.905 -15.164 419.389 PRESSAVG: 801700 33.1703 -13.5117 -26.1424 -13.5117 45.9099 107.976 -26.1424 107.976 35.6664 GPRESSAVG: 801700 33.1453 -13.4527 -30.0917 -10.6499 46.9271 106.566 -27.5825 115.705 31.7529 ENERGY: 801700 2846.2634 12537.1286 6514.1332 278.5926 -120858.0849 1359.8295 0.0000 0.0000 31845.3379 -65476.7998 310.1051 -65252.9214 -65262.6643 309.3121 87.2183 127.0354 458145.7231 38.2489 37.2751 PRESSURE: 801750 -410.44 -88.5782 40.1498 -88.5782 -84.9634 19.7519 40.1498 19.7519 -176.509 GPRESSURE: 801750 -440.93 -222.83 32.5358 -61.263 -204.81 91.1067 -4.31927 58.4906 40.5522 PRESSAVG: 801750 -98.7031 -69.4029 45.74 -69.4029 -5.52464 14.8181 45.74 14.8181 21.1489 GPRESSAVG: 801750 -102.313 -73.3516 53.3667 -75.3572 -7.07034 26.8749 42.1817 11.6596 22.4327 ENERGY: 801750 2936.2570 12497.2235 6509.8494 259.4388 -120681.1100 1228.8203 0.0000 0.0000 31685.7366 -65563.7844 308.5510 -65338.9464 -65348.0820 310.6788 -223.9707 -201.7294 458957.3051 -27.6929 -28.9835 PRESSURE: 801800 325.254 117.646 321.208 117.646 -5.82917 135.282 321.208 135.282 -166.863 GPRESSURE: 801800 412.595 26.9196 372.151 3.36117 -18.4433 16.6798 330.029 155.861 -151.72 PRESSAVG: 801800 -128.937 -12.4139 137.059 -12.4139 -87.1195 124.052 137.059 124.052 -7.18017 GPRESSAVG: 801800 -126.866 -8.22155 123.724 -13.1772 -91.1964 113.444 131.119 116.35 -6.86011 ENERGY: 801800 2834.1174 12440.8247 6496.8052 270.4319 -120699.6440 1213.5266 0.0000 0.0000 31972.7189 -65471.2192 311.3456 -65255.6619 -65232.9502 309.5896 50.8539 80.8106 459791.3280 -74.4121 -74.9741 PRESSURE: 801850 -223.754 -59.2478 -131.318 -59.2478 -164.929 -102.895 -131.318 -102.895 473.85 GPRESSURE: 801850 -119.242 -37.7869 -13.459 -26.3165 -142.749 -25.8389 -169.22 -47.4455 390.029 PRESSAVG: 801850 -46.9578 -28.9655 -79.3469 -28.9655 67.3715 -31.1489 -79.3469 -31.1489 89.1597 GPRESSAVG: 801850 -43.2257 -34.5964 -75.1735 -20.3725 74.065 -22.0112 -79.476 -42.4975 78.4976 ENERGY: 801850 2916.9784 12525.8767 6408.1436 263.1368 -120956.4032 1425.8603 0.0000 0.0000 31958.8984 -65457.5088 311.2110 -65238.3907 -65226.0183 310.7862 28.3889 42.6797 459175.2780 36.5244 36.4456 PRESSURE: 801900 -370.9 355.975 -191.3 355.975 -269.185 -75.4698 -191.3 -75.4698 -361.437 GPRESSURE: 801900 -470.62 249.946 -176.739 264.08 -354.746 -197.467 -129.876 13.1727 -106.462 PRESSAVG: 801900 51.5636 56.7644 55.7973 56.7644 -31.2011 47.1626 55.7973 47.1626 11.3306 GPRESSAVG: 801900 49.4762 64.0689 59.8219 47.96 -37.1353 39.1118 65.4012 55.222 26.9165 ENERGY: 801900 2875.3532 12530.5114 6543.4967 253.5623 -120897.6163 1306.4919 0.0000 0.0000 31972.2398 -65415.9609 311.3409 -65191.9560 -65198.3929 311.7148 -333.8405 -310.6093 459135.2737 10.5644 13.0858 PRESSURE: 801950 87.0601 47.0898 161.61 47.0898 55.1779 174.095 161.61 174.095 350.807 GPRESSURE: 801950 163.449 47.4371 191.206 -25.1676 76.0273 135.871 31.6294 154.797 367.085 PRESSAVG: 801950 -26.4092 45.7205 72.2238 45.7205 51.4112 44.0084 72.2238 44.0084 25.2017 GPRESSAVG: 801950 -26.982 42.19 60.4242 55.56 49.4991 42.5554 68.487 50.7505 23.1136 ENERGY: 801950 2885.1685 12341.3581 6554.6351 261.2242 -120903.2091 1445.0040 0.0000 0.0000 32076.6926 -65339.1265 312.3580 -65114.4457 -65123.9895 311.9483 164.3483 202.1872 458367.2982 16.7346 15.2103 WRITING COORDINATES TO DCD FILE AT STEP 802000 WRITING COORDINATES TO RESTART FILE AT STEP 802000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 802000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 802000 385.656 -457.545 282.322 -457.545 80.8337 144.281 282.322 144.281 -188.843 GPRESSURE: 802000 325.93 -528.388 303.534 -381.787 201.403 115.117 229.201 63.1513 -146.28 PRESSAVG: 802000 231.634 -49.6803 -8.07403 -49.6803 135.888 129.215 -8.07403 129.215 33.077 GPRESSAVG: 802000 231.945 -40.2929 -1.41377 -45.3557 143.521 125.714 -14.1109 116.305 25.6738 TIMING: 802000 CPU: 1441.33, 0.0287557/step Wall: 1441.33, 0.0287557/step, 1.59754 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: 802000 2907.1270 12498.7776 6517.1259 249.3039 -120942.5557 1405.9934 0.0000 0.0000 31890.7127 -65473.5152 310.5470 -65252.5042 -65244.4867 311.1471 92.5490 127.0176 458737.6961 133.5328 133.7136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 802000 PRESSURE: 802050 328.12 -46.0434 73.3443 -46.0434 80.5924 116.5 73.3443 116.5 -227.393 GPRESSURE: 802050 384.445 -127.5 4.92049 47.8175 59.61 242.975 47.012 35.8792 -163.054 PRESSAVG: 802050 105.009 -115.816 19.8383 -115.816 20.3414 -36.3666 19.8383 -36.3666 -77.8427 GPRESSAVG: 802050 101.966 -125.394 18.7004 -126.071 15.739 -35.9696 19.6877 -28.752 -67.0232 ENERGY: 802050 2845.7527 12439.5902 6510.4982 241.9968 -120879.1660 1501.5450 0.0000 0.0000 31914.6707 -65425.1124 310.7803 -65204.4406 -65199.2371 310.6413 60.4395 93.6670 459498.4815 15.8359 16.8940 PRESSURE: 802100 -238.914 -75.4663 -137.217 -75.4663 5.52965 49.5266 -137.217 49.5266 -92.6347 GPRESSURE: 802100 -215.324 -27.5093 -68.3923 -61.187 37.6115 107.993 21.1636 92.4174 -133.628 PRESSAVG: 802100 84.4447 -29.0727 48.3576 -29.0727 111.114 78.8972 48.3576 78.8972 -15.9247 GPRESSAVG: 802100 90.697 -19.4173 39.4497 -25.2293 107.023 69.1354 56.1088 79.9039 -20.0802 ENERGY: 802100 2863.8893 12481.5967 6527.2484 263.9918 -120687.6423 1194.0310 0.0000 0.0000 32047.9635 -65308.9216 312.0783 -65086.1631 -65088.6342 311.4925 -108.6729 -103.7802 459572.5787 59.8779 59.2132 PRESSURE: 802150 -228.278 -6.0237 169.224 -6.0237 -495.671 -12.7827 169.224 -12.7827 -200.733 GPRESSURE: 802150 -217.749 -147.16 121.72 -24.4022 -398.11 -38.8618 193.192 -99.988 -214.998 PRESSAVG: 802150 -116.842 -12.418 22.4986 -12.418 -77.5041 -27.3569 22.4986 -27.3569 -0.432839 GPRESSAVG: 802150 -121.094 -3.97964 26.8542 -3.73488 -71.9296 -11.6677 24.5618 -40.5186 1.62912 ENERGY: 802150 2920.1289 12323.4944 6540.3827 263.8644 -120607.5717 1291.0532 0.0000 0.0000 32005.2186 -65263.4297 311.6620 -65043.7057 -65033.7549 311.1502 -308.2270 -276.9524 459380.5521 -64.9263 -63.7980 PRESSURE: 802200 167.619 230.095 -70.7303 230.095 243.891 69.1022 -70.7303 69.1022 -270.374 GPRESSURE: 802200 186.499 195.087 -55.1789 142.09 234.435 -19.206 -298.26 93.8435 -201.803 PRESSAVG: 802200 93.2025 -43.1983 59.3134 -43.1983 43.2466 51.6755 59.3134 51.6755 32.5527 GPRESSAVG: 802200 94.7972 -52.4356 52.245 -50.2443 40.3416 42.2055 57.9109 57.1635 31.8883 ENERGY: 802200 2894.7944 12448.7364 6530.3930 264.8266 -120706.5889 1353.4221 0.0000 0.0000 32035.6708 -65178.7456 311.9586 -64960.7717 -64946.9959 311.4248 47.0454 73.0435 459893.7649 56.3339 55.6757 PRESSURE: 802250 -60.4375 -288.262 28.4638 -288.262 -570.996 -130.728 28.4638 -130.728 -298.622 GPRESSURE: 802250 -25.7394 -284.446 17.3084 -259.52 -636.278 -161.14 18.3345 -100.07 -228.555 PRESSAVG: 802250 19.9687 -63.2516 5.11769 -63.2516 -246.045 5.82925 5.11769 5.82925 -57.4148 GPRESSAVG: 802250 23.2791 -47.7697 11.5948 -72.8119 -251.381 7.77485 7.18741 7.63535 -51.4671 ENERGY: 802250 2854.0635 12471.3983 6570.2144 278.5373 -120656.8001 1327.8669 0.0000 0.0000 32080.5474 -65074.1724 312.3956 -64856.7478 -64844.1933 311.3572 -310.0185 -296.8575 460035.0637 -94.4970 -93.1895 PRESSURE: 802300 318.738 -271.815 269.754 -271.815 309.219 288.432 269.754 288.432 308.623 GPRESSURE: 802300 362.929 -218.178 338.796 -168.251 277.23 257.204 166.899 232.177 389.993 PRESSAVG: 802300 276.579 -88.6393 48.2803 -88.6393 150.809 -74.6332 48.2803 -74.6332 20.7811 GPRESSAVG: 802300 275.42 -94.3014 46.3876 -69.0917 157.179 -72.3613 60.2007 -71.5909 16.2855 ENERGY: 802300 2878.2618 12332.8206 6519.9089 264.7990 -120824.2836 1579.0336 0.0000 0.0000 32069.7376 -65179.7222 312.2903 -64960.3575 -64952.9555 311.7625 312.1932 343.3841 459430.3913 149.3896 149.6279 PRESSURE: 802350 -108.357 207.049 160.765 207.049 263.766 263.623 160.765 263.623 -167.67 GPRESSURE: 802350 -156.38 182.464 14.0005 142.336 354.258 299.575 229.11 73.5854 -181.103 PRESSAVG: 802350 195.338 -10.5767 86.6251 -10.5767 215.299 5.33363 86.6251 5.33363 0.478007 GPRESSAVG: 802350 192.963 -16.3203 88.3128 -27.8604 211.142 -0.922305 79.0372 6.9643 3.48202 ENERGY: 802350 2858.2784 12452.1514 6492.6091 264.7328 -120695.2757 1400.1036 0.0000 0.0000 31948.9139 -65278.4864 311.1137 -65051.2992 -65072.2764 311.9772 -4.0872 5.5918 459244.9377 137.0386 135.8626 PRESSURE: 802400 -387.277 227.874 32.9588 227.874 -10.6957 41.3708 32.9588 41.3708 -400.851 GPRESSURE: 802400 -359.447 203.797 80.6303 298.545 34.4911 140.89 98.471 31.6013 -422.706 PRESSAVG: 802400 -41.9019 -82.3865 -71.4459 -82.3865 -6.50034 3.05804 -71.4459 3.05804 -49.1044 GPRESSAVG: 802400 -42.4776 -76.575 -80.4087 -77.9042 -9.06848 21.8524 -63.2831 3.00981 -48.759 ENERGY: 802400 2870.5762 12469.9830 6531.4342 282.4422 -120712.9710 1206.3090 0.0000 0.0000 32100.1004 -65252.1260 312.5860 -65036.2497 -65018.5093 311.2042 -266.2744 -249.2207 459092.3104 -32.5022 -33.4350 PRESSURE: 802450 -218.16 -312.888 -74.8546 -312.888 361.704 240.984 -74.8546 240.984 -28.7242 GPRESSURE: 802450 -161.243 -321.853 -185.287 -217.494 288.369 324.59 -43.7667 207.088 41.988 PRESSAVG: 802450 126.407 61.9055 112.286 61.9055 25.8506 56.115 112.286 56.115 -13.5429 GPRESSAVG: 802450 130.8 62.5713 111.245 61.4146 29.8841 48.1013 113.281 56.645 -13.7932 ENERGY: 802450 2856.7144 12429.1720 6540.2143 275.7089 -120827.1824 1507.4784 0.0000 0.0000 31855.9143 -65361.9799 310.2081 -65141.3619 -65137.7341 311.5241 38.2733 56.3714 459262.2368 46.2384 48.9635 PRESSURE: 802500 76.0276 249.017 68.9631 249.017 -430.467 233.778 68.9631 233.778 369.212 GPRESSURE: 802500 130.349 144.97 -90.6542 133.224 -354.377 282.615 -15.9217 131.443 343.358 PRESSAVG: 802500 63.0508 -5.3959 -83.8764 -5.3959 -58.3789 -4.68233 -83.8764 -4.68233 -47.0924 GPRESSAVG: 802500 64.0086 -20.367 -78.1095 4.53407 -55.2647 -8.93826 -87.3113 -8.15108 -42.7048 TIMING: 802500 CPU: 1455.76, 0.0288602/step Wall: 1455.76, 0.0288602/step, 1.59934 hours remaining, 81448 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 802500 2882.8199 12417.7906 6546.2897 261.9847 -120862.3705 1460.0030 0.0000 0.0000 32084.2985 -65209.1841 312.4321 -64982.6758 -65002.2566 311.8785 4.9244 39.7768 459587.7320 -14.1402 -11.3203 PRESSURE: 802550 549.589 68.1391 -27.1835 68.1391 296.014 -210.717 -27.1835 -210.717 -456.205 GPRESSURE: 802550 460.394 167.386 25.7085 70.9017 300.792 -249.423 102.187 10.6352 -269.875 PRESSAVG: 802550 123.854 67.7426 46.1113 67.7426 -161.724 -24.7117 46.1113 -24.7117 -43.3415 GPRESSAVG: 802550 119.349 68.4184 48.1187 59.8865 -160.277 -34.3279 35.8752 -23.0202 -41.6342 ENERGY: 802550 2914.1527 12575.0068 6532.2024 270.0094 -121006.4361 1650.8672 0.0000 0.0000 31953.0510 -65111.1465 311.1540 -64887.1267 -64892.5797 312.4775 129.7993 163.7705 458931.6504 -27.0706 -27.5208 PRESSURE: 802600 -222.321 279.508 -278.999 279.508 -105.698 -204.207 -278.999 -204.207 139.669 GPRESSURE: 802600 -176.823 312.542 -297.759 297.238 -111.383 -440.977 -239.935 -76.2838 166.114 PRESSAVG: 802600 163.841 106.408 -44.4695 106.408 -42.0476 -66.2384 -44.4695 -66.2384 31.6646 GPRESSAVG: 802600 167.359 110.206 -40.6012 99.7448 -48.0124 -71.5325 -33.2333 -61.4273 31.6471 ENERGY: 802600 2915.4968 12557.7690 6570.5869 260.8684 -120748.0081 1376.0657 0.0000 0.0000 31989.7639 -65077.4574 311.5115 -64855.6568 -64848.8360 312.2841 -62.7830 -40.6976 459625.0926 51.1527 50.3314 PRESSURE: 802650 97.5209 -170.414 104.068 -170.414 -611.185 93.7352 104.068 93.7352 65.9873 GPRESSURE: 802650 -0.37625 67.6127 179.137 -80.3315 -521.288 62.724 -28.9741 -56.4119 155.899 PRESSAVG: 802650 29.8405 100.811 -13.39 100.811 -60.918 36.7195 -13.39 36.7195 -87.889 GPRESSAVG: 802650 25.0246 102.387 -31.4512 104.101 -53.8662 42.1372 -18.2519 23.433 -92.8198 ENERGY: 802650 2925.1395 12469.7146 6560.5876 257.2648 -120853.7086 1413.9271 0.0000 0.0000 31970.3438 -65256.7312 311.3224 -65035.8274 -65026.2630 310.9468 -149.2255 -121.9220 459061.4357 -39.6555 -40.5538 PRESSURE: 802700 336.229 55.3234 -129.293 55.3234 339.42 75.9933 -129.293 75.9933 373.487 GPRESSURE: 802700 338.688 -7.36775 3.9648 -3.04412 402.796 202.228 -83.8938 13.4628 374.407 PRESSAVG: 802700 -12.5437 -2.64808 -99.3301 -2.64808 180.929 -85.9664 -99.3301 -85.9664 51.9215 GPRESSAVG: 802700 -21.9044 -5.64895 -86.0226 -4.80054 180.624 -89.4914 -101.033 -81.5663 51.5359 ENERGY: 802700 2876.1664 12562.0648 6511.3897 277.0905 -121252.5213 1707.9028 0.0000 0.0000 32052.1456 -65265.7614 312.1190 -65042.7570 -65040.8914 311.8942 349.7120 371.9636 458771.6730 73.4356 70.0851 PRESSURE: 802750 -864.991 35.846 -499.829 35.846 168.954 317.05 -499.829 317.05 -216.798 GPRESSURE: 802750 -706.865 26.395 -377.224 31.0052 63.9223 274.722 -379.319 393.039 -187.146 PRESSAVG: 802750 -1.12128 -84.8365 -135.626 -84.8365 -98.7868 -130.946 -135.626 -130.946 3.58465 GPRESSAVG: 802750 9.23623 -76.763 -139.451 -93.6622 -105.974 -130.464 -131.061 -131.735 4.55212 ENERGY: 802750 2881.7469 12399.2993 6529.7696 259.4940 -120767.6404 1401.1440 0.0000 0.0000 32030.3898 -65265.7968 311.9071 -65041.0716 -65045.2763 311.4632 -304.2781 -276.6962 459257.5429 -32.1078 -30.7285 PRESSURE: 802800 176.727 -100.226 -376.119 -100.226 14.668 493.434 -376.119 493.434 -194.968 GPRESSURE: 802800 107.216 -80.9474 -340.012 -153.506 -50.0914 422.144 -438.663 442.49 -33.5024 PRESSAVG: 802800 125.744 -102.123 -127.75 -102.123 -76.5674 6.92257 -127.75 6.92257 -51.3699 GPRESSAVG: 802800 122.802 -115.717 -128.711 -87.8248 -74.58 -2.69697 -120.82 10.213 -54.1153 ENERGY: 802800 2832.2109 12415.0072 6564.3377 275.7013 -120574.1453 1179.2789 0.0000 0.0000 32054.4224 -65253.1868 312.1412 -65033.1409 -65020.5206 311.4612 -1.1911 7.8740 459373.8588 -0.7312 -1.9645 PRESSURE: 802850 251.551 -73.7135 -131.931 -73.7135 260.644 -21.0874 -131.931 -21.0874 492.269 GPRESSURE: 802850 260.376 -118.585 -98.6729 -262.4 305.463 4.86126 -263.263 -87.8784 482.856 PRESSAVG: 802850 -136.933 44.944 -177.073 44.944 -140.53 100.359 -177.073 100.359 -27.2172 GPRESSAVG: 802850 -141.589 47.0239 -179.93 38.649 -138.604 106.173 -175.018 102.207 -23.4125 ENERGY: 802850 2801.5308 12415.8320 6584.3866 274.6224 -120982.5801 1482.2238 0.0000 0.0000 32201.3126 -65222.6718 313.5716 -64999.9306 -64996.2947 311.5299 334.8212 349.5652 458153.9288 -101.5600 -101.2017 PRESSURE: 802900 -75.9893 142.123 -160.375 142.123 -296.767 3.88267 -160.375 3.88267 -225.364 GPRESSURE: 802900 -14.617 130.443 -88.2323 18.9356 -249.157 100.393 -142.262 17.9278 -248.544 PRESSAVG: 802900 65.9977 -91.559 43.5022 -91.559 1.88868 93.2853 43.5022 93.2853 28.2241 GPRESSAVG: 802900 68.4012 -81.2743 42.9744 -102.655 13.5776 88.3942 29.7862 88.6744 21.8613 ENERGY: 802900 2931.2526 12612.1914 6545.7293 272.9994 -120633.9883 1199.0656 0.0000 0.0000 31919.5329 -65153.2170 310.8276 -64926.9305 -64938.5154 312.3072 -199.3736 -170.7726 458979.1500 32.0368 34.6133 PRESSURE: 802950 -141.722 -110.756 -141.112 -110.756 -306.085 36.6555 -141.112 36.6555 161.624 GPRESSURE: 802950 -115.594 -147.369 -118.289 -102.409 -227.478 -67.243 -27.7058 -37.6041 133.755 PRESSAVG: 802950 -39.8869 -26.0103 -162.558 -26.0103 -63.4839 -79.6171 -162.558 -79.6171 -64.6552 GPRESSAVG: 802950 -37.6247 -24.6052 -155.159 -30.5603 -63.1555 -65.4891 -165.096 -79.3356 -65.0383 ENERGY: 802950 2828.7158 12453.4001 6601.3346 283.0359 -121179.3222 1545.5777 0.0000 0.0000 32233.6017 -65233.6565 313.8860 -65009.5220 -65013.6608 311.5628 -95.3941 -69.7724 458282.6015 -56.0087 -55.2728 PRESSURE: 803000 194.104 77.6037 -280.367 77.6037 -0.110478 -49.0318 -280.367 -49.0318 -177.35 GPRESSURE: 803000 189.125 83.2441 -257.699 -125.047 66.909 -174.094 -302.545 -41.1886 -193.737 PRESSAVG: 803000 102.254 112.523 -43.963 112.523 61.0098 6.38767 -43.963 6.38767 78.3893 GPRESSAVG: 803000 111.557 100.748 -45.4073 122.878 46.5179 0.433222 -41.9243 14.2325 86.9759 TIMING: 803000 CPU: 1470.17, 0.0288186/step Wall: 1470.17, 0.0288186/step, 1.59303 hours remaining, 81581 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 803000 2970.9153 12616.8209 6578.7037 258.7317 -120788.3141 1170.5780 0.0000 0.0000 31894.4441 -65298.1205 310.5833 -65076.5024 -65072.8901 312.1016 5.5478 20.7657 458758.8701 80.5509 81.6837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 803000 WRITING COORDINATES TO DCD FILE AT STEP 803000 WRITING COORDINATES TO RESTART FILE AT STEP 803000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 803000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 803050 365.995 -214.022 43.3339 -214.022 -84.4773 -242.414 43.3339 -242.414 -218.827 GPRESSURE: 803050 305.497 -152.353 -9.89339 -170.469 31.3712 -289.916 131.414 -336.473 -162.191 PRESSAVG: 803050 92.5952 -49.506 -50.7216 -49.506 206.649 -35.1378 -50.7216 -35.1378 -30.8624 GPRESSAVG: 803050 81.2183 -42.6494 -47.1484 -52.7306 214.936 -39.7641 -47.2943 -50.5191 -29.5142 ENERGY: 803050 2899.7463 12510.1760 6575.1031 263.2591 -121106.1122 1493.6027 0.0000 0.0000 31954.3423 -65409.8827 311.1666 -65188.1463 -65184.2501 311.9733 20.8966 58.2258 458204.8374 89.4605 88.8802 PRESSURE: 803100 236.569 -245.341 -185.406 -245.341 -379.52 287.209 -185.406 287.209 -261.075 GPRESSURE: 803100 211.6 -272.773 17.7989 -310.945 -323.879 355.776 -195.713 323.049 -164.247 PRESSAVG: 803100 187.421 -68.0089 123.078 -68.0089 -118.749 16.5752 123.078 16.5752 -41.7519 GPRESSAVG: 803100 188.831 -86.4044 118.093 -62.9563 -118.196 19.6836 122.604 26.7488 -42.1308 ENERGY: 803100 2846.1834 12544.6334 6551.7482 267.5225 -120944.9372 1326.8237 0.0000 0.0000 31965.3435 -65442.6824 311.2737 -65218.1263 -65227.8117 311.0741 -134.6753 -92.1752 459294.1529 8.9735 9.5015 PRESSURE: 803150 -234.116 -49.7555 -79.3419 -49.7555 48.8131 -60.4137 -79.3419 -60.4137 -9.54575 GPRESSURE: 803150 -78.3418 -62.9957 -76.4051 68.429 -74.3286 -113.893 -28.2403 -185.77 33.9892 PRESSAVG: 803150 25.0132 91.3876 -7.01549 91.3876 130.008 -118.583 -7.01549 -118.583 91.7477 GPRESSAVG: 803150 16.2206 110.994 -11.5896 94.44 126.357 -122.654 -6.17153 -129.211 103.246 ENERGY: 803150 2930.9569 12448.5163 6529.7636 248.1248 -120900.1573 1419.7879 0.0000 0.0000 31812.6173 -65510.3904 309.7865 -65290.2527 -65285.9025 309.6764 -64.9494 -39.5604 459089.4747 82.2564 81.9411 PRESSURE: 803200 300.665 40.4751 -172.855 40.4751 -84.9724 97.7539 -172.855 97.7539 347.573 GPRESSURE: 803200 183.816 134.695 -232.127 84.4376 9.45918 248.735 -261.11 114.68 457.883 PRESSAVG: 803200 128.311 -25.1083 180.597 -25.1083 -57.3105 -105.714 180.597 -105.714 -14.3116 GPRESSAVG: 803200 128.877 -31.9861 174.076 -20.5686 -55.4441 -94.6248 188.496 -99.124 -14.0302 ENERGY: 803200 2911.0245 12475.4166 6540.6257 242.4818 -121014.9185 1491.6199 0.0000 0.0000 31818.0894 -65535.6606 309.8398 -65312.6750 -65320.3710 310.3264 187.7552 217.0528 458641.8717 18.8962 19.8010 PRESSURE: 803250 -315.138 -88.8723 -311.177 -88.8723 161.054 -125.765 -311.177 -125.765 116.632 GPRESSURE: 803250 -241.198 -63.39 -201.555 76.2314 267.439 -65.8759 -493.598 -108.916 35.6011 PRESSAVG: 803250 3.54372 -1.48649 60.9773 -1.48649 99.2832 6.30249 60.9773 6.30249 -40.5894 GPRESSAVG: 803250 -1.916 9.34218 64.3055 -6.77406 108.564 3.05098 50.5641 8.26793 -44.7663 ENERGY: 803250 2875.9236 12456.1603 6548.5034 265.4564 -120843.7402 1339.9024 0.0000 0.0000 31704.5382 -65653.2558 308.7340 -65430.2845 -65435.5216 309.8540 -12.4840 20.6140 459171.4064 20.7459 20.6273 PRESSURE: 803300 121.936 386.184 220.205 386.184 657.447 250.214 220.205 250.214 120.788 GPRESSURE: 803300 223.642 318.295 276.093 456.822 672.686 262.371 66.445 89.25 77.0748 PRESSAVG: 803300 -121.573 24.2671 -35.5922 24.2671 44.2397 11.1221 -35.5922 11.1221 -19.236 GPRESSAVG: 803300 -107.802 17.3348 -32.3433 34.4184 31.5181 -0.919546 -43.3456 16.03 -23.0173 ENERGY: 803300 2935.5358 12419.9025 6490.2997 270.1537 -121219.3239 1590.3981 0.0000 0.0000 31975.5379 -65537.4962 311.3730 -65317.0799 -65311.2010 309.1236 300.0573 324.4675 457972.1010 -32.1899 -33.1004 PRESSURE: 803350 -366.778 177.689 -39.4043 177.689 -347.963 13.0053 -39.4043 13.0053 -219.688 GPRESSURE: 803350 -416.837 93.3589 59.1003 347.197 -283.505 -0.752597 -73.3076 -66.8408 -210.643 PRESSAVG: 803350 -10.9137 30.3383 267.488 30.3383 89.2933 59.7205 267.488 59.7205 -30.6011 GPRESSAVG: 803350 -20.4057 33.97 270.174 31.4307 88.0803 76.7129 272.929 48.5271 -23.4526 ENERGY: 803350 2932.6093 12491.8810 6618.4353 274.1825 -120648.5897 1038.1762 0.0000 0.0000 31752.3106 -65540.9947 309.1992 -65314.2767 -65334.8611 311.0049 -311.4767 -303.6618 458663.9100 15.9262 14.7407 PRESSURE: 803400 -2.62895 402.096 226.48 402.096 718.49 95.2362 226.48 95.2362 500.631 GPRESSURE: 803400 93.1738 340.985 244.776 310.241 631.045 20.2285 116.165 200.786 540.942 PRESSAVG: 803400 -146.758 32.4705 81.4888 32.4705 77.404 4.37105 81.4888 4.37105 8.94877 GPRESSAVG: 803400 -149.403 32.6262 77.0783 29.1915 81.0793 2.64854 86.1279 21.2336 7.49925 ENERGY: 803400 2850.7444 12567.4913 6558.6020 258.1411 -120900.6665 1443.7548 0.0000 0.0000 31790.1149 -65431.8180 309.5674 -65209.1241 -65215.0027 310.2221 405.4971 421.7203 458368.2059 -20.1349 -20.2748 PRESSURE: 803450 -113.876 9.35143 4.25278 9.35143 118.494 38.932 4.25278 38.932 130.52 GPRESSURE: 803450 -42.5289 58.1639 24.2109 31.5223 74.3881 23.2995 -142.727 95.7994 158.547 PRESSAVG: 803450 41.9161 45.4795 22.0905 45.4795 191.07 36.0561 22.0905 36.0561 19.7494 GPRESSAVG: 803450 50.8577 41.6742 28.6712 57.4777 191.809 29.8627 12.3329 40.6176 14.1234 ENERGY: 803450 2863.2912 12431.4328 6562.9183 257.4721 -121113.2791 1767.3157 0.0000 0.0000 31780.6096 -65450.2393 309.4748 -65231.3160 -65220.0779 310.2344 45.0460 63.4686 458219.8925 84.2451 85.5966 PRESSURE: 803500 244.61 -12.7696 -97.4261 -12.7696 704.252 300.596 -97.4261 300.596 -364.284 GPRESSURE: 803500 231.693 38.8067 -156.946 -21.2138 712.368 326.831 126.915 261.891 -227.827 PRESSAVG: 803500 223.601 51.3927 -46.2958 51.3927 259.456 51.8625 -46.2958 51.8625 -3.81507 GPRESSAVG: 803500 208.965 48.8757 -45.0123 55.8569 255.792 57.5963 -40.1874 48.8036 9.19535 TIMING: 803500 CPU: 1484.66, 0.0289823/step Wall: 1484.66, 0.0289823/step, 1.59805 hours remaining, 81454 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 803500 2889.3959 12454.3201 6523.0407 258.0453 -121138.8940 1720.4917 0.0000 0.0000 31805.3103 -65488.2900 309.7154 -65269.1232 -65259.8887 310.1722 194.8597 238.7447 458658.4755 159.7474 157.9842 PRESSURE: 803550 435.738 -301.74 -203.343 -301.74 -311.699 112.29 -203.343 112.29 -85.6992 GPRESSURE: 803550 416.908 -374.354 -71.7528 -293.43 -344.095 87.4059 -291.87 373.048 8.53617 PRESSAVG: 803550 74.0857 -40.9841 16.7014 -40.9841 62.1625 -19.9498 16.7014 -19.9498 -7.70675 GPRESSAVG: 803550 69.9182 -38.8179 19.0147 -50.2707 68.2595 -22.4289 18.9632 -17.8274 -12.4198 ENERGY: 803550 2985.4012 12411.2739 6557.5109 246.7266 -121001.3378 1508.2806 0.0000 0.0000 31878.6621 -65413.4825 310.4296 -65195.4650 -65184.5429 309.7492 12.7799 27.1163 458643.3258 42.8471 41.9193 PRESSURE: 803600 -220.086 19.0358 -81.192 19.0358 -453.256 -423.707 -81.192 -423.707 266.57 GPRESSURE: 803600 -200.596 62.6413 -58.3966 -33.1149 -427.343 -460.037 -114.027 -462.806 347.038 PRESSAVG: 803600 -61.6789 -68.5926 -30.0984 -68.5926 -76.1143 -54.0808 -30.0984 -54.0808 -19.3871 GPRESSAVG: 803600 -64.784 -71.2665 -26.1761 -50.9998 -72.3391 -51.9852 -39.7686 -54.0908 -16.3674 ENERGY: 803600 2903.8296 12481.5781 6598.3084 280.8076 -120999.0507 1499.8527 0.0000 0.0000 31749.6275 -65485.0467 309.1731 -65259.3275 -65274.6194 310.5472 -135.5908 -93.6339 458698.1304 -52.3934 -51.1635 PRESSURE: 803650 14.7729 294.501 47.7803 294.501 -74.1976 310.415 47.7803 310.415 -431.513 GPRESSURE: 803650 124.462 194.618 -161.539 282.235 -146.546 404.347 175.634 364.455 -409.818 PRESSAVG: 803650 86.9901 85.6196 -53.4458 85.6196 92.4811 -0.399979 -53.4458 -0.399979 -32.6976 GPRESSAVG: 803650 92.528 84.2699 -59.8382 79.0224 96.1015 0.471242 -36.297 2.85559 -39.8343 ENERGY: 803650 2827.5156 12502.0739 6556.6934 264.7567 -120870.2781 1165.5538 0.0000 0.0000 32148.3270 -65405.3577 313.0556 -65183.5892 -65185.8325 310.3520 -163.6459 -143.9671 458540.8098 48.9245 49.5984 PRESSURE: 803700 327.944 50.181 302.937 50.181 326.828 -126.663 302.937 -126.663 297.305 GPRESSURE: 803700 286.752 159.422 358.292 146.87 397.853 -128.234 74.9965 -128.137 351.714 PRESSAVG: 803700 215.371 -89.1385 106.286 -89.1385 99.0604 92.8379 106.286 92.8379 -58.2602 GPRESSAVG: 803700 204.766 -91.7381 108.107 -89.0957 91.9385 94.4299 86.367 93.3704 -45.5025 ENERGY: 803700 2851.4141 12442.3193 6469.6071 258.1271 -121289.5378 1833.4414 0.0000 0.0000 31962.4061 -65472.2227 311.2451 -65251.7796 -65245.8409 311.3851 317.3590 345.4396 457537.0120 85.3904 83.7339 PRESSURE: 803750 -31.8085 -29.6808 221.998 -29.6808 123.86 -47.8695 221.998 -47.8695 308.734 GPRESSURE: 803750 15.283 -68.2163 377.643 -137.276 207.188 14.3319 197.259 -130.411 266.06 PRESSAVG: 803750 236.642 -29.9014 64.9492 -29.9014 146.094 17.2315 64.9492 17.2315 19.1229 GPRESSAVG: 803750 236.069 -20.0397 63.4008 -21.6974 155.72 23.5666 76.7616 15.799 12.4743 ENERGY: 803750 2910.1693 12596.7965 6556.1467 254.4143 -120791.6287 1329.5676 0.0000 0.0000 31774.7045 -65369.8298 309.4173 -65143.7679 -65158.2209 311.0955 133.5950 162.8438 458246.2402 133.9532 134.7544 PRESSURE: 803800 -201.851 31.2687 77.0538 31.2687 205.983 108.858 77.0538 108.858 136.937 GPRESSURE: 803800 -166.208 113.413 104.619 -92.6053 213.584 232.44 84.7886 73.6191 141.379 PRESSAVG: 803800 12.127 -52.9023 139.525 -52.9023 35.7171 22.8382 139.525 22.8382 22.8182 GPRESSAVG: 803800 16.6671 -45.8243 143.561 -59.8155 26.1675 10.023 136.386 26.3199 27.7717 ENERGY: 803800 2836.9867 12539.5196 6527.1481 267.8271 -121088.5012 1450.3620 0.0000 0.0000 32138.6237 -65328.0339 312.9611 -65104.1896 -65106.2951 311.3644 47.0228 62.9182 458086.8794 23.5541 23.5354 PRESSURE: 803850 -5.34701 -254.306 64.5242 -254.306 123.05 103.819 64.5242 103.819 -935.906 GPRESSURE: 803850 -68.6779 -313.335 118.239 -218.363 141.927 133.966 -125.059 29.9941 -844.31 PRESSAVG: 803850 -8.69672 -39.5316 39.4828 -39.5316 75.1281 122.77 39.4828 122.77 11.1971 GPRESSAVG: 803850 -22.8592 -43.2878 35.0254 -52.4838 76.9503 133.547 48.5873 116.409 17.0892 ENERGY: 803850 2933.8396 12582.5431 6492.4640 245.6144 -120905.1943 1299.4489 0.0000 0.0000 31958.8022 -65392.4821 311.2100 -65167.1653 -65171.6973 311.8687 -272.7343 -257.0204 458457.7584 25.8762 23.7268 PRESSURE: 803900 10.6884 -110.683 -55.3714 -110.683 234.956 33.2012 -55.3714 33.2012 635.426 GPRESSURE: 803900 69.7219 141.781 7.53385 -163.391 303.929 -118.965 -182.765 12.0727 554.462 PRESSAVG: 803900 59.757 -63.1542 111.044 -63.1542 151.699 -39.4552 111.044 -39.4552 4.25747 GPRESSAVG: 803900 66.9163 -67.1852 105.451 -52.8656 140.812 -46.6426 99.1827 -44.3352 7.47885 ENERGY: 803900 2874.9997 12644.6747 6502.0896 282.4981 -120906.9747 1426.5547 0.0000 0.0000 31786.4193 -65389.7386 309.5314 -65164.5406 -65169.9183 310.5523 293.6902 309.3710 458246.9661 71.9046 71.7356 PRESSURE: 803950 -268.286 66.5397 43.9705 66.5397 -51.5921 -109.966 43.9705 -109.966 -104.178 GPRESSURE: 803950 -251.508 -52.8871 94.7572 74.8714 -55.837 -141.021 -32.6025 97.6425 -60.4491 PRESSAVG: 803950 -123.829 -24.5275 66.8298 -24.5275 -105.862 26.342 66.8298 26.342 1.32957 GPRESSAVG: 803950 -130.956 -28.1282 75.6535 -22.5252 -96.7104 22.6179 76.4585 40.4137 -1.34378 ENERGY: 803950 2864.9166 12537.6259 6510.9785 269.9778 -121018.0772 1367.0047 0.0000 0.0000 32113.5011 -65354.0726 312.7165 -65130.0282 -65131.6237 311.4305 -141.3518 -122.5982 458457.4724 -76.1206 -76.3368 WRITING COORDINATES TO DCD FILE AT STEP 804000 WRITING COORDINATES TO RESTART FILE AT STEP 804000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 804000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 804000 398.713 348.851 163.489 348.851 13.5898 -52.3528 163.489 -52.3528 367.691 GPRESSURE: 804000 391.284 328.265 60.6355 265.087 103.595 -105.401 88.1311 -178.074 390.539 PRESSAVG: 804000 6.25427 100.986 132.623 100.986 -67.352 -5.38128 132.623 -5.38128 75.0379 GPRESSAVG: 804000 7.08677 92.01 129.791 108.356 -69.3604 -9.32234 118.669 -2.11497 73.3685 TIMING: 804000 CPU: 1499.14, 0.0289598/step Wall: 1499.14, 0.0289598/step, 1.59279 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: 804000 2799.5184 12418.4733 6531.8989 267.7097 -120804.7952 1446.0422 0.0000 0.0000 32015.2018 -65325.9508 311.7592 -65103.5355 -65095.9716 311.5054 259.9978 295.1396 458569.1993 4.6467 3.6983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 804000 PRESSURE: 804050 70.1497 -222.368 27.0518 -222.368 -182.289 66.1179 27.0518 66.1179 129.726 GPRESSURE: 804050 112.654 -152.319 131.865 -180.223 -152.819 55.5039 77.2606 70.8871 134.989 PRESSAVG: 804050 77.4713 -67.2547 -4.10332 -67.2547 -122.875 53.8481 -4.10332 53.8481 -37.8841 GPRESSAVG: 804050 69.8942 -65.442 8.95071 -65.001 -119.024 49.759 -3.7098 44.6322 -37.1588 ENERGY: 804050 2931.0368 12567.3254 6523.7879 260.4737 -121172.2846 1513.7984 0.0000 0.0000 31923.0859 -65452.7765 310.8622 -65226.1780 -65235.1724 310.8532 5.8622 31.6081 458152.8625 -27.7628 -28.7629 PRESSURE: 804100 -135.68 -2.75746 274.763 -2.75746 -108.244 -105.842 274.763 -105.842 447.835 GPRESSURE: 804100 -47.8647 -47.3726 156.36 -68.5663 -169.575 -67.8672 324.595 -173.312 492.971 PRESSAVG: 804100 -208.493 -145.389 -0.338692 -145.389 -12.3693 47.7485 -0.338692 47.7485 7.34845 GPRESSAVG: 804100 -199.242 -134.8 -16.6422 -154.318 -16.7121 60.8243 24.2921 46.8559 7.58611 ENERGY: 804100 2948.6050 12437.6271 6550.2489 271.1647 -120929.8475 1395.5084 0.0000 0.0000 31692.5799 -65634.1133 308.6176 -65406.6754 -65420.9583 311.1573 67.9702 91.8440 458209.6938 -71.1711 -69.4560 PRESSURE: 804150 -233.6 -38.8338 513.344 -38.8338 -393.796 100.834 513.344 100.834 -278.694 GPRESSURE: 804150 -301.597 -34.8013 389.84 -29.6277 -378.976 -86.082 515.406 -164.775 -146.075 PRESSAVG: 804150 -52.1333 -42.6641 109.124 -42.6641 -71.1109 -17.0921 109.124 -17.0921 23.2937 GPRESSAVG: 804150 -50.3488 -49.2194 116.964 -44.3048 -75.2875 -27.7522 98.0174 -27.7687 25.3482 ENERGY: 804150 2903.0461 12573.8688 6563.3557 258.6120 -120890.2989 1341.6825 0.0000 0.0000 31566.7048 -65683.0290 307.3918 -65456.9911 -65468.4150 309.8870 -302.0298 -275.5490 459591.7345 -33.3168 -33.4294 PRESSURE: 804200 131.938 -171.371 -152.499 -171.371 87.175 -101.322 -152.499 -101.322 147.432 GPRESSURE: 804200 162.317 -75.4326 -233.713 -206.443 5.82598 -75.5625 -85.2114 -137.557 130.315 PRESSAVG: 804200 -78.8639 -6.89934 78.2532 -6.89934 -109.458 -2.38765 78.2532 -2.38765 -138.354 GPRESSAVG: 804200 -78.9448 -9.32957 89.6351 9.63569 -116.771 -2.67071 77.6721 5.34449 -131.604 ENERGY: 804200 2886.0603 12482.1786 6541.4835 260.9188 -121347.5666 1572.4043 0.0000 0.0000 31912.6412 -65691.8798 310.7605 -65470.9958 -65467.1453 309.5618 122.1817 99.4860 458224.9937 -108.8921 -109.1065 PRESSURE: 804250 197.508 58.7851 -237.138 58.7851 -170.36 268.73 -237.138 268.73 76.9067 GPRESSURE: 804250 224.391 -135.964 -224.283 165.804 -29.3277 185.998 -272.887 189.505 16.0337 PRESSAVG: 804250 -67.4564 -46.5503 -27.5752 -46.5503 -24.7713 30.8472 -27.5752 30.8472 71.9708 GPRESSAVG: 804250 -70.9393 -47.2084 -23.925 -60.4631 -16.6652 38.9168 -37.9408 25.2843 69.2619 ENERGY: 804250 2918.9397 12493.0731 6587.1964 261.3441 -121303.5534 1525.5438 0.0000 0.0000 31868.8776 -65648.5787 310.3344 -65422.4416 -65438.8595 310.9326 34.6848 70.3656 457826.3769 -6.7523 -6.1142 PRESSURE: 804300 -319.723 312.068 277.094 312.068 95.252 97.6089 277.094 97.6089 -670.659 GPRESSURE: 804300 -322.413 203.24 61.2437 260.704 106.532 29.9967 368.383 119.626 -570.383 PRESSAVG: 804300 5.232 -63.8787 85.3735 -63.8787 -127.053 103.143 85.3735 103.143 -66.6605 GPRESSAVG: 804300 3.57876 -59.6253 73.3249 -73.9197 -124.073 92.8485 106.774 105.415 -66.6447 ENERGY: 804300 2943.7384 12443.0354 6570.4241 266.1789 -121020.4701 1311.4533 0.0000 0.0000 31777.9526 -65707.6875 309.4489 -65488.9229 -65476.8902 311.1386 -298.3766 -262.0879 457722.1940 -62.8272 -62.3797 PRESSURE: 804350 -178.521 -321.83 284.202 -321.83 521.121 74.1073 284.202 74.1073 62.5831 GPRESSURE: 804350 -14.3369 -105.08 296.798 -247.362 475.912 121.569 374.264 65.8085 13.2001 PRESSAVG: 804350 -65.9925 -75.4782 128.049 -75.4782 38.2933 -111.292 128.049 -111.292 -5.78458 GPRESSAVG: 804350 -67.9409 -75.6058 128.858 -64.9347 46.0307 -108.585 125.23 -113.521 -9.66535 ENERGY: 804350 2884.2564 12469.4965 6532.7770 255.0050 -121237.9334 1450.1990 0.0000 0.0000 31949.1695 -65697.0300 311.1162 -65471.3398 -65485.2428 311.4526 135.0610 158.2584 457002.1569 -11.1613 -10.5252 LDB: TIME 1517.43 LOAD: AVG 2.6577 MAX 2.79264 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.803566 LDB: TIME 1517.44 LOAD: AVG 2.6577 MAX 2.7101 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.803566 PRESSURE: 804400 -166.195 141.08 -134.08 141.08 -468.19 238.006 -134.08 238.006 479.68 GPRESSURE: 804400 -96.6673 169.647 -111.638 89.0746 -533.457 130.116 -66.4799 351.529 552.563 PRESSAVG: 804400 29.7214 -38.6985 91.0096 -38.6985 -55.0002 88.7849 91.0096 88.7849 74.573 GPRESSAVG: 804400 31.8546 -28.2081 93.7725 -37.8362 -64.9645 90.0019 100.053 86.5998 70.6483 ENERGY: 804400 2878.7053 12635.8431 6595.2384 266.0203 -121284.8333 1496.9910 0.0000 0.0000 31620.4914 -65791.5440 307.9156 -65565.4110 -65578.9084 310.7220 -51.5681 -25.8539 457139.4542 16.4314 12.5128 PRESSURE: 804450 -216.272 273.863 187.055 273.863 28.8486 156.797 187.055 156.797 -201.13 GPRESSURE: 804450 -354.535 148.661 224.414 241.75 149.099 220.681 65.3674 162.727 -95.7232 PRESSAVG: 804450 -55.9812 119.023 63.255 119.023 -7.84744 23.108 63.255 23.108 28.9864 GPRESSAVG: 804450 -62.5234 104.35 68.1295 114.251 -2.70875 29.8778 53.7277 13.1679 30.2605 ENERGY: 804450 2971.5605 12511.4205 6507.1776 266.0990 -120990.1887 1262.0175 0.0000 0.0000 31646.4519 -65825.4617 308.1684 -65606.8473 -65596.5811 309.3333 -129.5179 -100.3865 458519.2291 -11.6141 -11.6572 PRESSURE: 804500 247.016 -160.508 149.125 -160.508 260.967 11.393 149.125 11.393 342.729 GPRESSURE: 804500 315.847 -56.9935 131.535 -180.51 327.854 24.3863 197.16 12.7187 274.391 PRESSAVG: 804500 112.203 38.26 170.79 38.26 -28.4249 -44.6615 170.79 -44.6615 36.6287 GPRESSAVG: 804500 115.159 45.0267 165.885 37.8972 -30.5173 -48.0871 167.106 -28.566 28.0261 TIMING: 804500 CPU: 1513.58, 0.0288934/step Wall: 1513.58, 0.0288935/step, 1.58513 hours remaining, 81465 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 804500 2845.3977 12356.3335 6522.9071 270.5762 -121246.0480 1523.7684 0.0000 0.0000 31797.4695 -65929.5956 309.6390 -65709.6252 -65707.5407 308.7237 283.5708 306.0308 458004.6018 40.1355 37.5560 PRESSURE: 804550 -47.9958 -129.214 -17.7681 -129.214 -339.615 54.9912 -17.7681 54.9912 -393.566 GPRESSURE: 804550 62.4566 -155.631 83.317 -37.5511 -418.568 34.1397 -49.0167 -45.0303 -365.472 PRESSAVG: 804550 137.105 3.97768 47.8886 3.97768 22.3355 -101.573 47.8886 -101.573 -12.8644 GPRESSAVG: 804550 138.529 -6.81944 59.1441 12.3211 24.2811 -98.944 39.9363 -107.262 -8.99692 ENERGY: 804550 2902.5353 12400.4077 6574.5685 281.3602 -121335.1485 1555.7869 0.0000 0.0000 31712.3730 -65908.1170 308.8103 -65685.3206 -65694.8510 309.5717 -260.3921 -240.5279 458649.8018 48.8587 51.2712 PRESSURE: 804600 -513.679 50.1374 58.5688 50.1374 -116.98 36.36 58.5688 36.36 -219.959 GPRESSURE: 804600 -490.228 19.2243 186.092 84.4052 -79.6207 -28.5052 73.4779 53.4336 -220.835 PRESSAVG: 804600 -183.37 71.8514 57.7706 71.8514 50.643 31.567 57.7706 31.567 -17.6715 GPRESSAVG: 804600 -177.523 70.9919 46.5868 79.0681 49.9375 33.0052 60.2569 34.6786 -17.9711 ENERGY: 804600 2938.4385 12377.7999 6576.6270 269.3820 -120901.9086 1112.4780 0.0000 0.0000 31767.0235 -65860.1597 309.3425 -65641.1012 -65636.9721 309.5390 -283.5392 -263.5613 458871.5206 -50.1329 -48.5189 PRESSURE: 804650 -163.723 33.8012 81.7169 33.8012 -268.492 182.54 81.7169 182.54 -16.6045 GPRESSURE: 804650 -57.4646 101.571 123.454 -98.9754 -225.787 89.2567 -17.5027 203.047 -104.278 PRESSAVG: 804650 35.4837 11.4126 96.9165 11.4126 59.5553 0.638266 96.9165 0.638266 -39.8935 GPRESSAVG: 804650 32.6481 23.8343 107.112 6.83217 59.3986 -5.57963 92.9449 6.7272 -33.4388 ENERGY: 804650 2929.2701 12506.4694 6482.8226 259.9745 -121156.9461 1412.5511 0.0000 0.0000 31845.7000 -65720.1583 310.1087 -65495.0999 -65511.6903 309.6803 -149.6067 -129.1765 458327.2176 18.3819 19.5360 PRESSURE: 804700 -367.765 98.133 127.53 98.133 187.618 297.117 127.53 297.117 -365.266 GPRESSURE: 804700 -374.06 -51.2919 -62.4874 122.6 248.174 288.457 74.645 261.105 -327.673 PRESSAVG: 804700 -1.95257 -39.3388 70.0587 -39.3388 -165.337 24.6036 70.0587 24.6036 -0.160345 GPRESSAVG: 804700 0.695518 -53.7884 59.3276 -46.0023 -164.454 30.7684 67.6445 16.0028 -4.11892 ENERGY: 804700 2938.7830 12367.9383 6539.0729 262.0403 -120791.8539 1228.1176 0.0000 0.0000 31751.5462 -65704.3557 309.1918 -65486.4760 -65474.5744 309.6057 -181.8044 -151.1865 458826.1262 -55.8166 -55.9592 PRESSURE: 804750 -304.249 17.8546 -50.2869 17.8546 206.857 -141.11 -50.2869 -141.11 50.789 GPRESSURE: 804750 -383.715 -79.8113 -109.872 38.6963 216.554 -52.2286 -108.423 -15.3779 165.899 PRESSAVG: 804750 -102.018 11.9115 102.896 11.9115 -93.058 -20.65 102.896 -20.65 -30.4019 GPRESSAVG: 804750 -95.2644 14.8395 105.959 18.8253 -95.4657 -15.0499 102.446 -15.9769 -37.137 ENERGY: 804750 2949.0641 12584.9115 6533.5192 268.4710 -121010.3463 1352.9289 0.0000 0.0000 31887.4978 -65433.9538 310.5157 -65211.1216 -65219.9359 310.7283 -15.5343 -0.4206 458809.9919 -75.1594 -75.9557 PRESSURE: 804800 -8.4861 237.737 -237.397 237.737 55.245 59.3797 -237.397 59.3797 370.677 GPRESSURE: 804800 -62.0339 217.187 -225.85 141.859 80.4991 83.96 -220.658 102.173 461.763 PRESSAVG: 804800 -24.8322 12.9721 67.1086 12.9721 80.5988 67.2768 67.1086 67.2768 118.733 GPRESSAVG: 804800 -28.7028 11.2949 72.4423 9.16254 81.7723 65.3057 82.2388 68.3878 123.409 ENERGY: 804800 2939.2935 12552.8400 6565.2037 259.6842 -120852.2088 1361.5019 0.0000 0.0000 31819.8342 -65353.8514 309.8568 -65130.0950 -65136.7508 311.8725 139.1454 160.0761 458744.1318 58.1664 58.8260 PRESSURE: 804850 -195.792 38.1761 178.153 38.1761 -86.6299 -210.013 178.153 -210.013 100.368 GPRESSURE: 804850 -85.7313 105.825 183.245 -39.041 -2.82962 -207.592 -3.85506 -33.1513 37.335 PRESSAVG: 804850 51.8086 -29.2116 195.97 -29.2116 22.4234 21.5285 195.97 21.5285 102.581 GPRESSAVG: 804850 49.6245 -14.4593 192.001 -35.727 26.4313 25.0813 183.543 20.9931 101.246 ENERGY: 804850 2880.5910 12487.1440 6553.5860 270.3474 -120766.6615 1332.3350 0.0000 0.0000 31835.5530 -65407.1051 310.0099 -65183.6369 -65186.7521 309.7243 -60.6847 -17.0753 459357.8043 58.9375 59.1005 PRESSURE: 804900 339.272 -160.828 47.5365 -160.828 144.111 -284.957 47.5365 -284.957 -468.134 GPRESSURE: 804900 321.437 -50.2217 293.449 -287.065 102.375 -297.482 -15.0048 -166.328 -311.417 PRESSAVG: 804900 -75.3938 113.405 82.4871 113.405 -34.7105 2.98587 82.4871 2.98587 -83.7564 GPRESSAVG: 804900 -75.0011 103.512 77.8245 106.992 -34.7075 4.36884 91.2672 8.41184 -82.8532 ENERGY: 804900 2924.0131 12551.6218 6561.3790 273.4900 -121242.2975 1693.9610 0.0000 0.0000 31795.6745 -65442.1581 309.6215 -65217.1055 -65228.3151 310.5770 5.0829 37.4649 459073.8281 -64.6202 -64.1873 PRESSURE: 804950 -448.712 -86.2642 270.523 -86.2642 -147.889 10.6047 270.523 10.6047 -334.261 GPRESSURE: 804950 -412.599 -24.6545 336.308 -70.7474 -192.948 59.4429 228.205 -29.9726 -273.244 PRESSAVG: 804950 29.2345 -17.7781 77.0493 -17.7781 -188.712 -108.871 77.0493 -108.871 3.04665 GPRESSAVG: 804950 32.9247 -17.2325 75.2117 -4.59826 -198.336 -115.674 70.6469 -99.7414 -2.82822 ENERGY: 804950 2829.0423 12621.6878 6516.0629 263.9345 -120958.6313 1349.3340 0.0000 0.0000 31950.7936 -65427.7762 311.1320 -65203.1605 -65213.4755 311.0351 -310.2876 -292.9303 458981.2418 -52.1435 -56.0798 PRESSURE: 805000 178.426 204.513 273.259 204.513 -360.958 275.841 273.259 275.841 32.1727 GPRESSURE: 805000 140.416 168.609 231.155 176.092 -260.251 240.896 370.333 278.889 -12.4366 PRESSAVG: 805000 81.0476 60.0408 115.809 60.0408 135.421 -33.6282 115.809 -33.6282 35.1864 GPRESSAVG: 805000 79.5321 64.7196 114.939 59.3451 143.281 -29.7025 114.777 -37.6054 29.3054 TIMING: 805000 CPU: 1527.93, 0.0287007/step Wall: 1527.93, 0.0287007/step, 1.57057 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: 805000 2913.3110 12506.1920 6514.7433 251.5340 -121086.2353 1447.0374 0.0000 0.0000 31919.0321 -65534.3855 310.8228 -65310.1091 -65317.4832 310.7009 -50.1196 -44.0905 459004.3562 83.8851 84.0396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 805000 WRITING COORDINATES TO DCD FILE AT STEP 805000 WRITING COORDINATES TO RESTART FILE AT STEP 805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 805050 336.145 73.5049 145.929 73.5049 418.953 -132.348 145.929 -132.348 253.842 GPRESSURE: 805050 366.423 212.007 107.989 13.6241 373.616 -104.393 -0.483301 -22.7747 308.266 PRESSAVG: 805050 172.32 -12.0519 91.8627 -12.0519 148.984 18.4817 91.8627 18.4817 23.9278 GPRESSAVG: 805050 167.3 -16.0459 80.9975 -21.0285 149.633 30.8872 86.5528 9.81322 26.4289 ENERGY: 805050 2941.9523 12431.6182 6501.2249 265.9012 -121146.2775 1553.5264 0.0000 0.0000 31931.5817 -65520.4728 310.9450 -65298.1222 -65300.3601 310.1083 336.3132 349.4352 458423.5641 115.0771 114.4539 PRESSURE: 805100 355.108 -29.7316 188.378 -29.7316 -201.291 165.561 188.378 165.561 169.064 GPRESSURE: 805100 297.881 -3.13081 143.118 -19.0004 -253.271 163.174 308.235 22.2222 283.217 PRESSAVG: 805100 189.837 35.8879 142.66 35.8879 -69.4146 67.6092 142.66 67.6092 -65.4049 GPRESSAVG: 805100 191.949 26.1445 151.219 42.065 -69.7823 57.0471 143.735 68.0667 -75.1469 ENERGY: 805100 2909.5059 12488.2630 6476.1897 257.4130 -121184.0627 1519.8846 0.0000 0.0000 32103.3736 -65429.4329 312.6178 -65211.1485 -65198.0599 311.1094 107.6271 109.2758 457728.4846 18.3392 15.6734 PRESSURE: 805150 134.877 475.57 -27.7951 475.57 102.616 325.198 -27.7951 325.198 72.5596 GPRESSURE: 805150 98.6545 349.185 15.2494 559.714 219.863 194.733 21.3562 211.728 68.9559 PRESSAVG: 805150 182.595 42.0652 -55.4885 42.0652 105.417 96.4742 -55.4885 96.4742 -23.2455 GPRESSAVG: 805150 178.517 47.5031 -48.2638 38.5129 108.176 86.4744 -56.5377 100.762 -24.0558 ENERGY: 805150 2926.1002 12508.0250 6481.1341 275.2559 -120840.6024 1375.3950 0.0000 0.0000 31793.2520 -65481.4402 309.5979 -65257.5712 -65265.3957 311.2868 103.3507 129.1580 457920.6027 88.2555 87.5455 PRESSURE: 805200 169.004 83.7631 112.48 83.7631 92.9145 -31.3342 112.48 -31.3342 28.3085 GPRESSURE: 805200 167.236 38.3022 73.4898 44.6652 79.3494 2.91911 -27.0971 13.4296 69.6701 PRESSAVG: 805200 148.277 9.87976 9.3502 9.87976 -20.0867 6.80807 9.3502 6.80807 -54.6927 GPRESSAVG: 805200 137.487 14.7377 -0.921984 9.5079 -17.0507 21.4692 12.1183 -0.0673936 -51.467 ENERGY: 805200 2855.6242 12481.0105 6503.1409 282.4369 -120998.3203 1434.2095 0.0000 0.0000 32023.6531 -65418.2451 311.8415 -65198.0298 -65192.3258 310.4817 96.7423 105.4185 458383.6569 24.4993 22.9897 PRESSURE: 805250 -15.4112 -164.135 -72.7342 -164.135 -352.663 -178.386 -72.7342 -178.386 -322.847 GPRESSURE: 805250 -51.5069 -200.675 -57.4683 -87.3023 -277.205 -117.385 16.8758 50.9078 -208.475 PRESSAVG: 805250 150.037 10.5231 48.1846 10.5231 -40.7274 -41.1831 48.1846 -41.1831 7.35598 GPRESSAVG: 805250 160.007 -2.39393 48.8583 2.17788 -47.9591 -53.541 52.2037 -32.0092 1.527 ENERGY: 805250 2936.1974 12532.7432 6521.3237 257.5747 -120955.2581 1390.0731 0.0000 0.0000 31712.0602 -65605.2858 308.8073 -65382.1498 -65384.0273 310.3780 -230.3069 -179.0624 458797.3523 38.8884 37.8582 PRESSURE: 805300 217.58 -47.8383 -108.23 -47.8383 -501.693 -161.825 -108.23 -161.825 -315.049 GPRESSURE: 805300 177.337 127.142 -166.936 26.4995 -417.699 -278.07 45.7928 -124.883 -252.417 PRESSAVG: 805300 153.711 -45.2396 5.58388 -45.2396 53.5955 -28.3641 5.58388 -28.3641 36.462 GPRESSAVG: 805300 155.405 -25.3376 1.93972 -56.0065 48.9466 -24.3573 -1.53524 -29.1244 49.7777 ENERGY: 805300 2868.8891 12547.1774 6546.4421 275.0244 -121037.1214 1383.2019 0.0000 0.0000 31758.5776 -65657.8089 309.2603 -65433.2973 -65443.2586 310.1695 -199.7206 -164.2597 458583.4743 81.2563 84.7098 PRESSURE: 805350 -144.647 -121.256 -5.81529 -121.256 433.14 -293.535 -5.81529 -293.535 -123.566 GPRESSURE: 805350 -2.96497 -216.224 161.57 -12.2437 380.425 -245.003 -54.4161 -230.895 -106.282 PRESSAVG: 805350 113.68 88.6392 83.8842 88.6392 31.2697 -42.8422 83.8842 -42.8422 10.4671 GPRESSAVG: 805350 114.108 78.4796 91.9369 102.594 32.1844 -42.0706 85.959 -48.5244 7.1158 ENERGY: 805350 2910.9062 12350.2796 6509.2608 255.7135 -120791.0823 1255.7980 0.0000 0.0000 31749.5296 -65759.5946 309.1722 -65542.2380 -65528.2329 309.7931 54.9756 90.3928 458328.8586 51.8056 51.1360 PRESSURE: 805400 -553.228 89.9548 189.735 89.9548 -1.05823 43.39 189.735 43.39 -82.1087 GPRESSURE: 805400 -474.839 62.9132 170.709 130.495 10.4782 6.24042 72.4618 -114.5 -98.1348 PRESSAVG: 805400 -98.6721 180.875 -7.09296 180.875 -30.034 48.4446 -7.09296 48.4446 19.6537 GPRESSAVG: 805400 -105.588 180.161 -12.4098 169.909 -29.385 42.1955 -5.30836 46.3744 21.5259 ENERGY: 805400 2872.9983 12452.9924 6540.6365 262.9412 -120943.2545 1327.2034 0.0000 0.0000 31780.0052 -65706.4775 309.4689 -65484.6446 -65488.2270 309.4402 -212.1316 -187.4987 457783.8076 -36.3508 -37.8157 PRESSURE: 805450 -210.761 48.1381 55.4745 48.1381 6.8551 306.778 55.4745 306.778 -367.435 GPRESSURE: 805450 -201.811 21.2586 30.1292 216.212 125.085 158.764 134.101 223.258 -360.697 PRESSAVG: 805450 -92.6762 63.4729 -53.2706 63.4729 -9.20798 -32.231 -53.2706 -32.231 -8.771 GPRESSAVG: 805450 -87.7393 76.5432 -57.4642 76.9725 -16.0597 -25.5658 -54.1446 -32.3761 -8.21207 ENERGY: 805450 2816.4442 12330.2378 6552.2327 267.6745 -121028.4219 1443.2057 0.0000 0.0000 31854.2122 -65764.4149 310.1916 -65543.0348 -65541.9397 309.6851 -190.4468 -145.8075 457993.0658 -36.8851 -37.3370 PRESSURE: 805500 -241.739 -49.7774 141.269 -49.7774 -65.7077 -272.337 141.269 -272.337 -167.225 GPRESSURE: 805500 -255.773 -213.086 117.551 -14.5789 -21.0404 -265.274 -100.265 -188.589 -102.686 PRESSAVG: 805500 33.1076 -17.1734 69.7921 -17.1734 -40.4108 31.8683 69.7921 31.8683 -26.7763 GPRESSAVG: 805500 34.0237 -20.6695 73.4523 -21.0842 -37.4535 30.2818 56.0136 32.298 -24.6135 TIMING: 805500 CPU: 1542.34, 0.0288056/step Wall: 1542.34, 0.0288056/step, 1.57231 hours remaining, 81470 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 805500 2965.8434 12418.4138 6503.9093 260.6176 -120978.6843 1395.0628 0.0000 0.0000 31684.4917 -65750.3458 308.5388 -65525.9273 -65537.7436 309.3757 -158.2239 -126.4998 457994.5691 -11.3598 -9.3478 PRESSURE: 805550 150.755 66.9206 -80.8355 66.9206 155.962 -185.706 -80.8355 -185.706 229.474 GPRESSURE: 805550 198.5 206.307 -152.663 103.786 184.964 -215.188 -2.36936 -115.322 228.896 PRESSAVG: 805550 60.3671 82.646 34.1032 82.646 168.085 11.7948 34.1032 11.7948 62.7392 GPRESSAVG: 805550 58.1662 85.8887 31.3949 72.7264 179.718 7.35714 47.0548 15.8155 58.9753 ENERGY: 805550 2932.1604 12400.2926 6461.8291 271.5146 -121043.7288 1495.7747 0.0000 0.0000 31779.5116 -65702.6457 309.4641 -65480.8845 -65485.0913 310.2128 178.7304 204.1200 457681.9951 97.0637 98.9532 PRESSURE: 805600 455.058 19.2308 -197.856 19.2308 -39.5178 -114.825 -197.856 -114.825 546.709 GPRESSURE: 805600 541.861 -15.5781 -135.936 -121.253 128.738 -90.6925 -116.332 -89.1333 406.359 PRESSAVG: 805600 131.18 97.0015 -76.5922 97.0015 -17.609 -80.482 -76.5922 -80.482 -32.1243 GPRESSAVG: 805600 138.924 87.3629 -79.527 104.947 -17.4808 -63.3784 -72.0602 -88.5164 -26.3517 ENERGY: 805600 2836.4762 12317.7158 6535.3354 279.1547 -120962.2275 1644.1568 0.0000 0.0000 31564.6968 -65784.6917 307.3723 -65566.0844 -65559.9289 308.9588 320.7497 358.9860 457853.8093 27.1489 31.6973 PRESSURE: 805650 -236.235 69.4626 323.987 69.4626 -194.114 246.3 323.987 246.3 -376.455 GPRESSURE: 805650 -193.363 43.2517 304.049 9.43988 -191.704 244.506 295.814 124.191 -312.167 PRESSAVG: 805650 11.8472 4.04781 190.182 4.04781 -123.545 37.151 190.182 37.151 -7.75142 GPRESSAVG: 805650 16.8712 7.49449 190.004 5.44505 -120.568 26.5056 177.167 39.8083 -10.8511 ENERGY: 805650 2896.8406 12439.2610 6503.4353 275.4927 -120779.6246 1329.4620 0.0000 0.0000 31553.8031 -65781.3299 307.2662 -65562.3723 -65557.1983 308.6058 -268.9347 -232.4113 458642.5412 -39.8165 -38.1827 PRESSURE: 805700 -39.7657 22.1244 -223.92 22.1244 35.2526 220.653 -223.92 220.653 -207.224 GPRESSURE: 805700 7.00514 -3.45063 -225.284 99.0047 28.9088 208.13 -40.0372 150.416 -180.858 PRESSAVG: 805700 135.74 132.704 87.8037 132.704 23.1021 -20.7904 87.8037 -20.7904 44.4558 GPRESSAVG: 805700 123.115 127.266 89.2241 139.018 25.9994 -17.2809 99.7186 -30.7751 51.7304 ENERGY: 805700 2900.8196 12328.7031 6518.0013 279.0728 -121130.6850 1451.3294 0.0000 0.0000 31755.0896 -65897.6692 309.2263 -65679.2740 -65670.6062 308.5764 -70.5792 -48.3147 458178.5131 67.7661 66.9484 PRESSURE: 805750 17.3995 194.868 5.20151 194.868 -111.806 -194.551 5.20151 -194.551 -84.4147 GPRESSURE: 805750 -20.923 154.437 67.9286 324.014 57.0777 -235.978 -38.4777 -269.79 -159.373 PRESSAVG: 805750 100.279 10.8612 213.947 10.8612 22.3704 -142.46 213.947 -142.46 25.0086 GPRESSAVG: 805750 108.76 17.2901 221.361 7.44117 15.747 -158.289 211.693 -117.128 26.3418 ENERGY: 805750 2909.1529 12339.8697 6549.7319 261.4032 -120958.3878 1539.7332 0.0000 0.0000 31499.3804 -65859.1165 306.7363 -65636.0425 -65645.7274 309.0750 -59.6071 -41.0727 458207.3015 49.2192 50.2828 PRESSURE: 805800 50.2441 25.7108 15.1682 25.7108 167.535 -119.82 15.1682 -119.82 255.801 GPRESSURE: 805800 37.5631 66.0525 109.263 -28.2399 215.007 -246.003 9.63815 1.40972 267.706 PRESSAVG: 805800 142.887 80.618 97.1729 80.618 125.238 -131.474 97.1729 -131.474 38.0464 GPRESSAVG: 805800 143.02 95.8939 95.7905 67.5638 128.111 -110.102 95.1478 -145.269 33.0502 ENERGY: 805800 2876.8214 12338.4563 6512.7624 262.7322 -121026.4241 1357.6563 0.0000 0.0000 31801.7644 -65876.2311 309.6808 -65657.8312 -65650.4651 309.0988 157.8601 173.4254 457815.3111 102.0571 101.3936 PRESSURE: 805850 29.7085 111.37 91.577 111.37 314.909 163.104 91.577 163.104 -69.6855 GPRESSURE: 805850 52.7692 180.786 62.5441 8.39413 279.491 84.0601 59.573 75.1483 -2.88919 PRESSAVG: 805850 111.753 47.5861 101.362 47.5861 -92.0914 34.5104 101.362 34.5104 2.82364 GPRESSAVG: 805850 113.837 37.9938 91.7125 57.5493 -93.8427 35.0764 101.135 30.7573 2.82079 ENERGY: 805850 2888.6084 12274.4100 6478.1209 258.9043 -121021.1593 1496.4304 0.0000 0.0000 31703.0048 -65921.6805 308.7191 -65702.7068 -65695.8785 308.7138 91.6440 109.7902 458211.4039 7.4952 7.6050 PRESSURE: 805900 410.243 193.377 -169.82 193.377 -277.785 14.9801 -169.82 14.9801 -329.619 GPRESSURE: 805900 350.592 109.675 -116.838 234.706 -70.9921 57.6188 8.2692 106.76 -395.973 PRESSAVG: 805900 264.672 4.06893 60.6448 4.06893 43.2792 -54.6668 60.6448 -54.6668 -78.6292 GPRESSAVG: 805900 256.331 2.3031 59.8555 19.6474 44.3631 -52.4042 58.8574 -52.1707 -76.5885 ENERGY: 805900 2916.2591 12337.0559 6489.8427 263.1268 -121074.3393 1541.4442 0.0000 0.0000 31606.7145 -65919.8960 307.7815 -65699.9395 -65695.7584 308.4761 -65.7203 -38.7909 457811.6912 76.4407 74.7019 PRESSURE: 805950 -150.338 -143.462 378.734 -143.462 -160.864 128.85 378.734 128.85 -312.414 GPRESSURE: 805950 -85.0666 -212.173 231.452 -117.676 -226.551 43.3512 553.421 136.374 -243.362 PRESSAVG: 805950 60.3679 38.6099 18.2049 38.6099 -12.7705 -64.8099 18.2049 -64.8099 45.1246 GPRESSAVG: 805950 65.8451 46.7056 14.6142 21.9867 -13.3639 -65.1157 22.5187 -61.6393 33.9796 ENERGY: 805950 2925.1662 12471.1910 6503.4319 242.9825 -120931.7514 1342.0508 0.0000 0.0000 31441.1745 -66005.7545 306.1695 -65784.0446 -65793.1832 308.3361 -207.8718 -184.9931 457963.1119 30.9073 28.8203 PRESSURE: 806000 94.6125 245.006 99.227 245.006 -96.1316 181.993 99.227 181.993 -78.3532 GPRESSURE: 806000 108.731 305.017 72.6312 260.301 -44.6736 25.9947 16.4414 49.0973 -119.872 PRESSAVG: 806000 49.6925 20.6525 75.6508 20.6525 56.6114 -118.341 75.6508 -118.341 -38.4627 GPRESSAVG: 806000 49.0126 17.2373 72.6475 28.3873 51.9256 -118.486 75.7886 -140.568 -33.3168 TIMING: 806000 CPU: 1556.73, 0.0287886/step Wall: 1556.73, 0.0287886/step, 1.56738 hours remaining, 81635 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 806000 2923.0316 12359.4156 6542.5837 272.0191 -120912.0047 1290.8425 0.0000 0.0000 31617.4633 -65906.6490 307.8861 -65687.2503 -65687.7248 307.7337 -26.6241 -18.6049 458021.1248 22.6137 22.5405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 806000 WRITING COORDINATES TO DCD FILE AT STEP 806000 WRITING COORDINATES TO RESTART FILE AT STEP 806000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 806000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 806050 122.257 197.416 -207.808 197.416 -184.952 -318.735 -207.808 -318.735 251.511 GPRESSURE: 806050 2.53823 316.975 -232.276 61.6674 -146.191 -96.6929 -191.789 -202.377 336.502 PRESSAVG: 806050 25.3943 -8.0476 60.002 -8.0476 41.3709 -19.4968 60.002 -19.4968 -98.9164 GPRESSAVG: 806050 10.0002 5.36099 60.5611 -19.6826 52.3428 -12.762 60.0245 -17.0711 -101.988 ENERGY: 806050 2925.2507 12461.5676 6511.0983 264.5512 -120978.7048 1152.6777 0.0000 0.0000 31760.8736 -65902.6857 309.2826 -65680.7879 -65688.7241 308.7853 62.9385 64.2831 458680.9155 -10.7171 -13.2151 PRESSURE: 806100 -231.365 -76.9316 -186.189 -76.9316 -182.284 -89.6618 -186.189 -89.6618 -802.528 GPRESSURE: 806100 -220.383 -29.7753 -86.831 -44.9199 -166.958 -98.981 -210.278 13.2822 -779.569 PRESSAVG: 806100 59.485 106.601 -95.3564 106.601 -97.4365 80.9891 -95.3564 80.9891 79.3863 GPRESSAVG: 806100 60.6058 96.6349 -89.3889 127.424 -100.725 74.6859 -88.6895 90.4805 79.8489 ENERGY: 806100 2911.2381 12422.2724 6575.8330 259.3932 -120875.5059 1270.9477 0.0000 0.0000 31583.1160 -65852.7055 307.5517 -65629.0188 -65642.8680 309.6285 -405.3924 -388.9699 458614.1043 13.8116 13.2434 PRESSURE: 806150 247.998 5.32463 461.892 5.32463 10.2379 135.426 461.892 135.426 689.617 GPRESSURE: 806150 252.649 5.38516 461.866 59.8747 10.5453 -95.8008 333.183 122.149 767.124 PRESSAVG: 806150 -20.5277 -77.5112 61.8826 -77.5112 -151.182 65.0653 61.8826 65.0653 -4.37978 GPRESSAVG: 806150 -15.7516 -69.617 61.7663 -77.319 -158.882 58.6556 49.3851 79.8664 -0.576191 ENERGY: 806150 2858.9373 12381.0339 6493.8751 273.2462 -121083.3934 1584.0504 0.0000 0.0000 31727.3067 -65764.9437 308.9558 -65545.9699 -65537.4244 308.8257 315.9510 343.4394 457781.6907 -58.6965 -58.4032 PRESSURE: 806200 -89.7775 138.025 94.0256 138.025 -533.849 -30.0597 94.0256 -30.0597 171.724 GPRESSURE: 806200 -106.208 82.5972 69.7353 35.1767 -382.4 -130.398 47.8016 168.767 47.6419 PRESSAVG: 806200 -83.7335 -9.7135 95.8195 -9.7135 -201.699 -14.2976 95.8195 -14.2976 52.548 GPRESSAVG: 806200 -93.8072 -9.02464 84.6166 -21.0706 -192.478 1.02711 97.4115 -28.3228 46.0939 ENERGY: 806200 2934.2505 12449.5227 6518.9256 257.1562 -120724.4727 1215.3724 0.0000 0.0000 31719.6967 -65629.5486 308.8817 -65408.2334 -65409.1008 309.2871 -150.6343 -146.9887 458143.9938 -77.6281 -80.0637 PRESSURE: 806250 -172.48 0.160075 -109.382 0.160075 -151.504 140.022 -109.382 140.022 -55.4588 GPRESSURE: 806250 -132.743 57.3895 -41.5345 -75.9034 -154.653 85.6614 -137.356 314.942 55.4058 PRESSAVG: 806250 42.0674 109.434 67.9491 109.434 -111.898 19.4743 67.9491 19.4743 72.7003 GPRESSAVG: 806250 46.6109 101.927 78.6693 120.716 -119.851 18.239 68.2665 24.1575 74.7014 ENERGY: 806250 2943.3417 12344.4289 6514.9928 267.7488 -120993.3757 1424.7491 0.0000 0.0000 31923.6281 -65574.4863 310.8675 -65352.1036 -65356.7439 310.0675 -126.4809 -77.3300 458601.5903 0.9566 0.4869 PRESSURE: 806300 349.536 -53.9726 254.538 -53.9726 -294.801 -41.2403 254.538 -41.2403 57.9148 GPRESSURE: 806300 346.193 -164.104 189.312 -37.3182 -191.583 -168.405 418.758 -36.6462 64.6684 PRESSAVG: 806300 62.0523 44.4636 -5.58051 44.4636 -211.749 93.4173 -5.58051 93.4173 -48.6494 GPRESSAVG: 806300 74.3118 55.3625 -3.36877 39.5225 -210.439 86.3302 -4.70995 90.9378 -54.7244 ENERGY: 806300 2930.6660 12441.1637 6468.0386 265.5403 -121037.0940 1490.8053 0.0000 0.0000 31798.1556 -65642.7246 309.6457 -65420.9385 -65423.3387 309.8021 37.5498 73.0929 458254.9885 -66.1155 -63.6172 PRESSURE: 806350 322.844 152.77 -261.477 152.77 -4.68218 321.073 -261.477 321.073 -45.9681 GPRESSURE: 806350 236.181 105.323 -165.978 242.136 60.4208 440.77 -265.238 47.0321 10.6715 PRESSAVG: 806350 149.126 -106.672 -1.31279 -106.672 -80.8359 39.5425 -1.31279 39.5425 0.0834571 GPRESSAVG: 806350 146.696 -111.093 -0.308464 -94.1971 -80.8755 49.1918 -11.8691 42.5138 -2.18345 ENERGY: 806350 2769.3052 12544.6986 6521.7096 267.9837 -120979.6029 1324.3166 0.0000 0.0000 31805.7693 -65745.8199 309.7198 -65528.3437 -65512.4390 310.2197 90.7312 102.4244 458473.6693 22.7913 21.2125 PRESSURE: 806400 221.46 87.6065 59.253 87.6065 -201.034 182.143 59.253 182.143 -364.787 GPRESSURE: 806400 263.194 79.2211 96.125 65.2038 -202.149 294.195 285.923 24.4872 -378.009 PRESSAVG: 806400 117.974 -29.0816 1.85072 -29.0816 -1.34964 -45.3909 1.85072 -45.3909 68.713 GPRESSAVG: 806400 103.002 -23.8376 0.74164 -39.7885 1.66556 -41.2262 13.1276 -50.91 71.8248 ENERGY: 806400 2887.8381 12471.1826 6510.8263 276.6879 -121019.3757 1378.8755 0.0000 0.0000 31685.1891 -65808.7762 308.5456 -65589.7895 -65579.0504 308.8835 -114.7872 -105.6546 458993.4813 61.7792 58.8309 PRESSURE: 806450 -160.798 162.905 -97.3468 162.905 306.886 -39.2368 -97.3468 -39.2368 -124.951 GPRESSURE: 806450 -166.696 122.489 -219.434 115.64 390.984 -97.1346 -106.56 -26.9462 -175.52 PRESSAVG: 806450 42.1826 41.2814 101.965 41.2814 68.7504 -123.716 101.965 -123.716 89.9805 GPRESSAVG: 806450 50.3447 45.0838 103.995 53.1596 71.2186 -127.675 106.89 -119.551 73.7163 ENERGY: 806450 2891.4743 12439.9021 6491.5587 268.6387 -120926.8275 1380.7210 0.0000 0.0000 31737.8403 -65716.6924 309.0583 -65496.9407 -65491.3649 308.9681 7.0455 16.2563 459005.6230 66.9712 65.0932 PRESSURE: 806500 -126.252 79.5115 -121.81 79.5115 -67.58 -190.091 -121.81 -190.091 -307.236 GPRESSURE: 806500 -64.3767 181.956 -24.387 177.285 -94.6237 -205.783 -31.8345 -227.259 -282.252 PRESSAVG: 806500 18.6131 -109.247 -40.8694 -109.247 167.212 -33.5611 -40.8694 -33.5611 38.9022 GPRESSAVG: 806500 8.92753 -117.057 -40.977 -105.139 167.877 -42.7094 -32.44 -35.4236 44.31 TIMING: 806500 CPU: 1571.09, 0.0287129/step Wall: 1571.09, 0.0287129/step, 1.55927 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: 806500 2907.8696 12423.4548 6520.0896 278.1107 -120883.5918 1212.4150 0.0000 0.0000 31931.2117 -65610.4403 310.9414 -65389.5543 -65384.7148 310.7496 -167.0226 -147.0843 459404.0932 74.9092 73.7047 PRESSURE: 806550 87.3486 169.254 -13.4062 169.254 -490.85 -310.52 -13.4062 -310.52 432.103 GPRESSURE: 806550 145.062 135.904 -37.94 327.157 -420.321 -220.375 190.54 -320.716 383.657 PRESSAVG: 806550 14.7826 102.45 -103.647 102.45 -143.092 -20.1974 -103.647 -20.1974 -39.7994 GPRESSAVG: 806550 22.6323 108.674 -106.047 103.362 -142.958 -15.8437 -111.758 -14.8958 -43.1265 ENERGY: 806550 2914.8142 12592.5990 6540.7453 283.7145 -120930.0587 1513.1233 0.0000 0.0000 31677.9930 -65407.0694 308.4756 -65183.8827 -65187.0384 310.0457 9.5340 36.1325 458748.4859 -56.0362 -54.4842 PRESSURE: 806600 -349.327 -244.047 290.536 -244.047 -233.244 273.105 290.536 273.105 -20.2396 GPRESSURE: 806600 -390.705 -322.751 289.098 -253.772 -100.604 200.523 168.077 151.192 -52.4467 PRESSAVG: 806600 109.282 -18.2049 112.26 -18.2049 -186.331 10.7079 112.26 10.7079 74.1436 GPRESSAVG: 806600 110.295 -19.8493 111.303 -10.2016 -188.359 3.33595 120.279 10.0218 77.8917 ENERGY: 806600 2937.5707 12440.2165 6597.4839 258.1281 -120857.8418 1241.6315 0.0000 0.0000 31920.3356 -65462.4754 310.8355 -65241.0208 -65235.8192 310.0965 -200.9367 -181.2517 458448.6813 -0.9684 -0.0571 PRESSURE: 806650 -108.297 -197.497 37.6495 -197.497 27.1734 -43.0636 37.6495 -43.0636 -315.81 GPRESSURE: 806650 40.8901 -84.6845 -15.5117 -157.329 -128.683 -44.9909 -33.6202 -64.8693 -205.42 PRESSAVG: 806650 -76.1363 5.44463 103.468 5.44463 -91.1872 20.145 103.468 20.145 -4.74974 GPRESSAVG: 806650 -73.5029 8.63606 101.324 -1.45231 -97.4624 34.2586 91.6762 7.62609 -1.12779 ENERGY: 806650 2923.0833 12493.2457 6472.0317 249.7723 -120927.6399 1286.0405 0.0000 0.0000 32036.3782 -65467.0882 311.9655 -65244.0855 -65242.8215 310.9598 -132.3112 -97.7373 458020.7255 -57.3577 -57.3643 PRESSURE: 806700 -133.675 -104.38 -503.468 -104.38 193.085 -156.392 -503.468 -156.392 -153.053 GPRESSURE: 806700 -243.139 110.325 -283.737 -109.241 289.777 -300.899 -464.319 -76.1107 -101.926 PRESSAVG: 806700 105.724 -41.0496 211.704 -41.0496 -160.21 21.4572 211.704 21.4572 -27.7629 GPRESSAVG: 806700 100.598 -40.2232 221.954 -33.2766 -159.119 17.2625 210.042 17.6982 -30.3142 ENERGY: 806700 2931.0671 12485.8394 6428.1500 259.2841 -121057.0881 1500.5295 0.0000 0.0000 31934.8379 -65517.3801 310.9767 -65291.2860 -65301.9139 311.5748 -31.2144 -18.4296 457714.4873 -27.4162 -29.6115 PRESSURE: 806750 -34.6816 192.353 -103.481 192.353 -192.236 17.8991 -103.481 17.8991 283.688 GPRESSURE: 806750 -11.1995 3.09215 -115.861 202.426 -110.284 -46.9145 -222.603 19.5176 220.481 PRESSAVG: 806750 227.445 96.8026 53.1021 96.8026 138.379 5.87454 53.1021 5.87454 15.837 GPRESSAVG: 806750 229.048 89.2474 45.7867 104.703 139.872 3.35635 52.3795 4.0349 16.1333 ENERGY: 806750 2911.3530 12525.6314 6503.8415 254.2792 -121084.0490 1436.1011 0.0000 0.0000 31979.4293 -65473.4136 311.4109 -65250.5768 -65248.2480 311.1286 18.9234 32.9994 458233.7448 127.2203 128.3512 PRESSURE: 806800 126.265 -121.101 320.603 -121.101 -266.344 -88.9346 320.603 -88.9346 -36.2372 GPRESSURE: 806800 134.456 -24.3883 287.194 -151.268 -253.32 -54.2427 346.633 -14.7374 10.4831 PRESSAVG: 806800 117.14 8.22283 -13.6876 8.22283 -48.3404 -104.666 -13.6876 -104.666 13.8497 GPRESSAVG: 806800 118.747 6.68722 -10.7859 0.361538 -55.5127 -110.119 -18.3698 -95.2124 18.6083 ENERGY: 806800 2871.6270 12475.4174 6510.1935 262.5788 -120951.7904 1486.5763 0.0000 0.0000 31873.7374 -65471.6599 310.3817 -65251.2016 -65239.9242 311.0522 -58.7720 -36.1269 458930.2117 27.5498 27.2810 PRESSURE: 806850 204.236 -276.413 64.0889 -276.413 -351.575 -45.0672 64.0889 -45.0672 -248.824 GPRESSURE: 806850 182.339 -291.333 165.384 -188.202 -245.954 -121.881 -38.6672 8.52442 -210.474 PRESSAVG: 806850 56.9172 -77.811 12.7696 -77.811 -45.9376 -188.177 12.7696 -188.177 21.261 GPRESSAVG: 806850 56.1466 -75.4691 16.4482 -70.374 -45.8607 -197.7 15.5629 -187.231 19.0664 ENERGY: 806850 2846.5986 12430.0607 6532.2750 272.6679 -120945.6539 1443.1043 0.0000 0.0000 32076.1100 -65344.8373 312.3524 -65126.8472 -65111.5878 310.7359 -132.0540 -91.3630 458632.6086 10.7469 9.7841 PRESSURE: 806900 -703.911 -118.215 274.776 -118.215 -182.839 133.743 274.776 133.743 -34.7701 GPRESSURE: 806900 -545.324 -136.218 212.86 -129.016 -133.179 284.561 183.236 167.033 -162.205 PRESSAVG: 806900 -171.278 -18.9675 -115.639 -18.9675 -194.743 68.8255 -115.639 68.8255 13.1405 GPRESSAVG: 806900 -167.197 -28.7187 -114.595 -19.3956 -197.643 66.8974 -128.65 71.1456 3.59455 ENERGY: 806900 2904.6920 12585.3858 6521.7658 264.7542 -120709.5581 1198.5088 0.0000 0.0000 31974.6026 -65259.8489 311.3639 -65033.2808 -65048.1987 311.7818 -307.1733 -280.2362 458864.0185 -117.6269 -120.4152 PRESSURE: 806950 472.272 92.9147 -86.5901 92.9147 168.689 73.5832 -86.5901 73.5832 -57.6868 GPRESSURE: 806950 433.756 226.551 -9.28264 -18.5601 172.642 92.6251 15.5452 237.448 43.0097 PRESSAVG: 806950 -145.784 45.2123 -43.1998 45.2123 -102.388 -11.7473 -43.1998 -11.7473 30.4831 GPRESSAVG: 806950 -158.614 60.294 -47.5446 39.899 -102.628 3.14021 -31.3961 -22.1846 43.6905 ENERGY: 806950 2825.2704 12467.0168 6514.0949 260.9005 -120715.8426 1354.3617 0.0000 0.0000 32089.3016 -65204.8968 312.4808 -64983.4043 -64976.7377 311.6790 194.4245 216.4692 458830.3873 -72.5630 -72.5170 WRITING COORDINATES TO DCD FILE AT STEP 807000 WRITING COORDINATES TO RESTART FILE AT STEP 807000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 807000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 807000 -64.5927 -128.821 75.5955 -128.821 -63.4342 70.3119 75.5955 70.3119 369.493 GPRESSURE: 807000 -32.0529 -221.712 -41.1104 -128.055 -22.4967 151.069 80.5958 209.951 342.737 PRESSAVG: 807000 -62.1669 -40.3091 64.4794 -40.3091 -75.8073 -0.669905 64.4794 -0.669905 -68.0278 GPRESSAVG: 807000 -54.6182 -55.2904 68.6393 -31.7949 -77.9822 -7.78237 65.9829 9.71031 -75.7544 TIMING: 807000 CPU: 1585.43, 0.0286878/step Wall: 1585.43, 0.0286878/step, 1.55392 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: 807000 2869.3599 12575.6375 6503.8529 256.1687 -120621.1706 1195.1584 0.0000 0.0000 31867.0023 -65353.9908 310.3161 -65131.1999 -65130.0340 311.7975 80.4886 96.0625 458430.3184 -68.6673 -69.4516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 807000 PRESSURE: 807050 131.532 101.733 198.689 101.733 230.193 -256.509 198.689 -256.509 -254.789 GPRESSURE: 807050 181.138 -19.7381 182.205 248.396 241.907 -170.468 113.276 -184.8 -229.288 PRESSAVG: 807050 83.8053 -73.0142 -2.27466 -73.0142 -37.5553 12.4934 -2.27466 12.4934 13.5339 GPRESSAVG: 807050 82.9067 -62.1028 -8.84738 -77.9582 -41.1611 27.3971 -13.6632 1.71318 16.2073 ENERGY: 807050 2904.6275 12609.4428 6523.8653 248.5946 -121053.9401 1279.3376 0.0000 0.0000 32044.9351 -65443.1373 312.0488 -65214.6805 -65236.6239 310.8075 35.6452 64.5857 458653.0042 19.9280 19.3176 PRESSURE: 807100 59.1987 -114.681 57.7294 -114.681 -554.202 78.7888 57.7294 78.7888 96.1079 GPRESSURE: 807100 55.402 -287.966 126.164 -152.369 -366.669 131.37 41.4427 138.726 -23.2543 PRESSAVG: 807100 151.041 -30.8066 -19.4697 -30.8066 91.6602 47.2817 -19.4697 47.2817 112.299 GPRESSAVG: 807100 155.891 -29.8831 -12.0073 -31.7077 94.8926 35.4416 -21.9821 66.4331 106.806 ENERGY: 807100 2936.0045 12381.0067 6523.3289 261.2644 -120997.8128 1458.0338 0.0000 0.0000 31987.0246 -65451.1499 311.4849 -65229.5185 -65224.7855 310.9891 -132.9650 -111.5072 458380.9710 118.3333 119.1965 PRESSURE: 807150 48.4981 -111.181 -170.67 -111.181 16.599 -29.7929 -170.67 -29.7929 -55.5002 GPRESSURE: 807150 138.22 -233.006 -74.171 80.9017 -86.2814 -35.3622 -172.209 240.431 33.8699 PRESSAVG: 807150 -122.152 -44.7263 -95.172 -44.7263 -259.326 106.743 -95.172 106.743 -41.9524 GPRESSAVG: 807150 -120.659 -40.6591 -91.4789 -50.314 -258.167 119.993 -86.3313 99.3589 -40.9267 ENERGY: 807150 2872.0186 12410.4213 6512.9492 265.1134 -120766.4870 1392.7145 0.0000 0.0000 31977.6456 -65335.6245 311.3935 -65112.9199 -65116.2255 310.6204 3.1990 28.6030 458891.5438 -141.1432 -139.9176 PRESSURE: 807200 -335.324 -120.048 -53.5667 -120.048 -32.0734 232.14 -53.5667 232.14 -367.221 GPRESSURE: 807200 -223.208 -129.483 -50.6207 54.4343 -131.873 77.9678 30.2588 176.608 -338.983 PRESSAVG: 807200 40.8854 -50.409 -2.84061 -50.409 -90.5955 -10.6486 -2.84061 -10.6486 -90.9856 GPRESSAVG: 807200 45.3242 -50.961 -12.7457 -42.9153 -95.0654 -20.5121 2.80378 -11.2838 -90.2029 ENERGY: 807200 2906.1099 12564.9461 6542.9388 261.2980 -120899.5714 1354.6679 0.0000 0.0000 31933.9689 -65335.6418 310.9682 -65110.0765 -65122.1017 310.5292 -244.8728 -231.3546 458824.0229 -46.8986 -46.6480 PRESSURE: 807250 31.8662 -108.566 -48.3461 -108.566 -314.852 363.694 -48.3461 363.694 -708.017 GPRESSURE: 807250 16.6416 -57.7871 -192.592 -137.692 -309.484 303.064 107.27 349.132 -635.509 PRESSAVG: 807250 99.8186 -92.0753 27.1304 -92.0753 93.3411 1.26789 27.1304 1.26789 110.538 GPRESSAVG: 807250 93.9813 -85.5584 27.9485 -85.0747 99.8984 7.07414 28.8292 -6.64866 106.34 ENERGY: 807250 2888.8052 12602.0354 6521.2703 264.0826 -121023.8784 1572.4435 0.0000 0.0000 31887.4205 -65287.8209 310.5149 -65063.9615 -65065.4679 311.6972 -330.3345 -309.4505 459867.7100 101.2325 100.0733 PRESSURE: 807300 296.182 -452.922 7.6653 -452.922 -123.016 -166.1 7.6653 -166.1 79.5365 GPRESSURE: 807300 342.827 -344.867 30.2251 -457.005 -84.4416 -214.01 -13.2197 79.4739 68.9204 PRESSAVG: 807300 128.52 -140.525 -27.9704 -140.525 8.5316 21.5842 -27.9704 21.5842 -79.2267 GPRESSAVG: 807300 127.811 -145.563 -32.3536 -139.052 13.274 13.9122 -23.9872 36.2395 -74.7977 ENERGY: 807300 2915.9572 12457.9609 6592.3860 247.4400 -120959.3689 1526.8138 0.0000 0.0000 31854.9485 -65363.8625 310.1987 -65137.0751 -65146.5849 310.9473 84.2342 109.1019 459469.1070 19.2751 22.0958 PRESSURE: 807350 -137.042 155.584 -72.398 155.584 151.697 72.2584 -72.398 72.2584 188.096 GPRESSURE: 807350 -55.2619 128.229 -76.5988 131.896 93.3223 87.6195 -243.039 39.5691 201.162 PRESSAVG: 807350 -94.3676 -44.9894 -93.9357 -44.9894 -70.2436 131.598 -93.9357 131.598 -27.9005 GPRESSAVG: 807350 -82.6588 -50.5212 -86.4652 -42.227 -78.7572 131.183 -99.1847 131.421 -23.879 ENERGY: 807350 2852.4015 12483.6736 6590.1835 263.0669 -120812.6519 1311.6587 0.0000 0.0000 31911.2732 -65400.3945 310.7472 -65177.7853 -65178.2684 310.8296 67.5835 79.7406 458786.8255 -64.1705 -61.7650 PRESSURE: 807400 365.022 -107.863 108.61 -107.863 13.7438 -282.064 108.61 -282.064 -75.1029 GPRESSURE: 807400 400.522 -160.272 92.7689 -225.058 -63.1989 -291.572 130.755 -276.616 11.7521 PRESSAVG: 807400 206.208 56.0893 144.572 56.0893 121.403 -123.089 144.572 -123.089 -1.28855 GPRESSAVG: 807400 198.587 42.8685 143.274 69.9724 126.399 -115.82 141.303 -125.707 2.3273 ENERGY: 807400 2874.0233 12572.8560 6578.0323 271.3653 -121256.4283 1637.2695 0.0000 0.0000 31931.1714 -65391.7105 310.9410 -65168.3895 -65171.1820 310.9682 101.2211 116.3584 458148.1282 108.7740 109.1042 PRESSURE: 807450 536.635 -9.3886 -158.698 -9.3886 -224.343 144.084 -158.698 144.084 -280.029 GPRESSURE: 807450 595.654 145.479 -182.469 9.67997 -235.192 178.514 -124.637 162.4 -228.752 PRESSAVG: 807450 161.187 106.265 -31.3828 106.265 293.262 17.2426 -31.3828 17.2426 97.9365 GPRESSAVG: 807450 158.073 118.04 -33.1415 86.4233 303.831 18.6007 -34.7023 17.9414 87.2315 ENERGY: 807450 2899.9261 12497.0319 6549.4599 268.8778 -120698.6450 1361.3484 0.0000 0.0000 31839.1386 -65282.8622 310.0448 -65061.3363 -65056.7072 311.0759 10.7543 43.9034 458442.8390 184.1282 183.0451 PRESSURE: 807500 253.813 58.8631 -277.355 58.8631 -4.2564 -246.798 -277.355 -246.798 -217.61 GPRESSURE: 807500 181.714 66.9242 -393.145 17.0957 118.312 -366.541 -255.27 -172.124 -188.493 PRESSAVG: 807500 191.628 54.3601 66.9495 54.3601 177.616 -53.8276 66.9495 -53.8276 -22.8011 GPRESSAVG: 807500 193.133 64.5778 61.888 63.6447 168.343 -52.3866 77.8932 -51.6687 -16.637 TIMING: 807500 CPU: 1599.79, 0.0287239/step Wall: 1599.79, 0.0287239/step, 1.55189 hours remaining, 81515 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 807500 2915.1418 12642.7245 6546.6970 250.0529 -120663.2896 1375.4354 0.0000 0.0000 31916.7403 -65016.4978 310.8004 -64788.5104 -64806.5514 310.9969 10.6489 37.1780 458485.6345 115.4811 114.9465 PRESSURE: 807550 -97.7741 -291.401 92.1051 -291.401 143.819 0.878706 92.1051 0.878706 -143.913 GPRESSURE: 807550 -155.215 -282.577 198.951 -351.511 152.086 56.9738 -60.1796 145.74 -22.2003 PRESSAVG: 807550 84.0793 -1.62883 92.0146 -1.62883 -47.9198 59.5845 92.0146 59.5845 -107.591 GPRESSAVG: 807550 74.4639 -12.1918 99.838 -10.7905 -46.046 54.8532 83.6799 49.2168 -105.5 ENERGY: 807550 2863.2524 12605.8773 6518.4778 274.1412 -120965.0244 1482.0742 0.0000 0.0000 32256.7768 -64964.4247 314.1117 -64740.8808 -64736.6058 313.3145 -32.6227 -8.4430 459090.6375 -23.8105 -25.6941 PRESSURE: 807600 438.737 -301.623 113.866 -301.623 -318.613 8.93044 113.866 8.93044 -353.683 GPRESSURE: 807600 417.077 -208.983 135.725 -185.415 -259.595 41.4678 47.5171 175.781 -286.124 PRESSAVG: 807600 56.5873 -70.2644 -29.2291 -70.2644 -14.5489 6.28652 -29.2291 6.28652 -42.0805 GPRESSAVG: 807600 63.1753 -70.2312 -35.4365 -58.9493 -15.4572 15.8897 -8.50475 15.7819 -42.7859 ENERGY: 807600 2890.8857 12621.0967 6555.3645 269.0635 -120992.9579 1491.5811 0.0000 0.0000 31947.3907 -65217.5758 311.0989 -64989.8926 -64997.0291 312.3382 -77.8528 -42.8805 459083.7460 -0.0140 1.6440 PRESSURE: 807650 509.678 141.116 215.544 141.116 232.561 -123.208 215.544 -123.208 -264.736 GPRESSURE: 807650 467.059 107.026 173.808 101.989 154.577 -155.463 108.855 -8.73839 -112.787 PRESSAVG: 807650 119.827 -44.2861 54.7806 -44.2861 -60.7307 76.8347 54.7806 76.8347 58.6865 GPRESSAVG: 807650 116.41 -47.7846 58.2531 -56.2585 -56.2259 77.2237 44.6945 72.5268 58.7168 ENERGY: 807650 2832.5660 12517.6917 6546.3843 256.2962 -120788.5541 1344.8675 0.0000 0.0000 31988.2910 -65302.4573 311.4972 -65076.9149 -65079.5783 311.4111 159.1679 169.6164 459340.1704 39.2608 39.6335 PRESSURE: 807700 247.366 63.5944 70.6377 63.5944 -300.117 347.195 70.6377 347.195 512.449 GPRESSURE: 807700 158.402 148.821 94.1676 -63.7435 -197.347 320.896 61.5606 383.913 568.557 PRESSAVG: 807700 59.9475 33.7216 124.513 33.7216 -125.445 63.2312 124.513 63.2312 -56.7381 GPRESSAVG: 807700 56.9198 33.2772 128.194 40.4278 -126.25 68.6926 126.345 62.7098 -58.5648 ENERGY: 807700 2858.0075 12585.5503 6488.1470 246.7329 -121298.4473 1459.4518 0.0000 0.0000 32216.2138 -65444.3441 313.7167 -65222.8944 -65210.2240 311.8273 153.2328 176.5375 458009.4817 -40.7453 -42.6317 PRESSURE: 807750 -388.91 110.031 -150.168 110.031 63.7125 -18.0259 -150.168 -18.0259 -464.993 GPRESSURE: 807750 -266.382 113.176 -129.811 114.741 -14.6098 42.3168 -119.924 39.5123 -431.735 PRESSAVG: 807750 -61.8787 108.889 -36.1673 108.889 -102.251 123.362 -36.1673 123.362 36.3073 GPRESSAVG: 807750 -60.1746 122.187 -39.4962 102.224 -97.0246 107.409 -36.1477 131.772 28.6602 ENERGY: 807750 2917.3267 12477.3741 6570.6201 265.7545 -120981.7955 1281.7497 0.0000 0.0000 32071.9152 -65397.0553 312.3115 -65172.2210 -65173.0238 311.6864 -263.3968 -237.5758 458016.1818 -42.6074 -42.8463 PRESSURE: 807800 -80.1527 -227.71 -145.672 -227.71 -230.591 90.7188 -145.672 90.7188 -106.484 GPRESSURE: 807800 -114.079 -217.622 -161.592 -108.714 -178.545 206.591 -90.1439 38.1612 -54.406 PRESSAVG: 807800 90.1735 78.2391 -68.7816 78.2391 27.6222 55.0344 -68.7816 55.0344 -1.0647 GPRESSAVG: 807800 96.4377 63.127 -81.5204 83.8806 21.1764 61.7855 -63.0601 46.6395 0.424464 ENERGY: 807800 2920.4471 12527.4692 6527.9203 249.5373 -121113.4446 1462.6253 0.0000 0.0000 31927.3352 -65498.1103 310.9036 -65270.0417 -65283.5899 310.9481 -139.0760 -115.6768 457956.1801 38.9104 39.3462 PRESSURE: 807850 136.761 -124.54 -0.879657 -124.54 -483.317 197.485 -0.879657 197.485 208.428 GPRESSURE: 807850 146.018 -177.844 6.38725 -208.226 -375.679 108.457 -50.1938 228.381 218.245 PRESSAVG: 807850 130.47 -53.8911 21.1776 -53.8911 28.758 -24.1068 21.1776 -24.1068 17.8612 GPRESSAVG: 807850 128.324 -55.822 23.9689 -51.6469 30.9092 -26.4836 18.9446 -20.3404 18.7639 ENERGY: 807850 2913.3964 12517.5985 6554.2861 267.2367 -120824.3613 1203.6463 0.0000 0.0000 31835.5620 -65532.6354 310.0099 -65305.6445 -65315.5390 310.3267 -46.0426 -3.8053 457881.3650 59.0299 59.3324 PRESSURE: 807900 296.656 46.604 96.0394 46.604 91.5803 58.8899 96.0394 58.8899 194.76 GPRESSURE: 807900 395.237 137.591 -8.29306 119.517 140.745 -31.6248 182.191 125.961 185.534 PRESSAVG: 807900 -15.7689 71.1004 16.1609 71.1004 6.04357 -45.0059 16.1609 -45.0059 -82.472 GPRESSAVG: 807900 -3.784 72.4827 14.4932 61.4434 -5.77115 -48.8149 12.7356 -55.4906 -84.8331 ENERGY: 807900 2950.6847 12426.3494 6522.7820 283.9561 -121120.7069 1525.2092 0.0000 0.0000 31930.0248 -65481.7007 310.9298 -65262.0085 -65245.1532 310.0300 194.3324 240.5054 457957.3255 -30.7324 -31.4628 PRESSURE: 807950 -152.027 113.353 56.9958 113.353 -115.702 32.9132 56.9958 32.9132 -293.885 GPRESSURE: 807950 -128.255 -132.17 211.02 26.3654 -126.179 -31.562 170.424 -66.2419 -282.944 PRESSAVG: 807950 45.7108 98.0185 166.019 98.0185 21.1059 -0.784596 166.019 -0.784596 19.3531 GPRESSAVG: 807950 45.0971 105.23 180.369 93.4775 21.5714 2.99706 162.076 0.653943 22.9808 ENERGY: 807950 2891.0637 12564.8327 6537.2438 275.5674 -121008.1218 1284.5302 0.0000 0.0000 31978.4932 -65476.3907 311.4018 -65251.9270 -65255.7343 310.7884 -187.2050 -179.1262 458238.0798 28.7232 29.8831 WRITING COORDINATES TO DCD FILE AT STEP 808000 WRITING COORDINATES TO RESTART FILE AT STEP 808000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 808000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 808000 -18.6732 -31.4249 -157.472 -31.4249 -273.767 -78.5526 -157.472 -78.5526 -10.0441 GPRESSURE: 808000 -195.784 30.6878 -156.216 30.9367 -133.608 -7.45092 -173.393 -189.894 91.2949 PRESSAVG: 808000 150.113 -25.0128 58.6323 -25.0128 119.659 40.542 58.6323 40.542 -0.983166 GPRESSAVG: 808000 141.511 -32.3252 58.6497 -30.9314 122.419 37.3315 57.1053 33.0528 0.120318 TIMING: 808000 CPU: 1614.14, 0.0286907/step Wall: 1614.14, 0.0286907/step, 1.54611 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: 808000 2923.4651 12489.6385 6496.6780 252.1010 -121012.4490 1426.2670 0.0000 0.0000 31941.2389 -65483.0604 311.0390 -65260.3515 -65255.0109 311.3653 -100.8280 -79.3658 458321.2487 89.5963 88.0169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 808000 PRESSURE: 808050 284.295 -263.459 285.862 -263.459 244.439 118.247 285.862 118.247 194.216 GPRESSURE: 808050 370.284 -268.257 149.966 -204.25 300.784 79.1373 315.173 118.061 173.337 PRESSAVG: 808050 5.06713 36.0459 18.7425 36.0459 -48.9226 115.449 18.7425 115.449 57.9498 GPRESSAVG: 808050 10.0616 36.5604 15.8795 48.3149 -48.7571 116.482 21.5881 121.306 52.9732 ENERGY: 808050 2922.2341 12490.6735 6583.8587 263.1487 -121000.4771 1370.3821 0.0000 0.0000 31797.5788 -65572.6012 309.6401 -65342.8793 -65366.1208 310.4184 240.9836 281.4683 458365.3880 4.6981 4.7593 PRESSURE: 808100 349.713 162.399 -230.529 162.399 -90.4255 -45.7472 -230.529 -45.7472 -407.685 GPRESSURE: 808100 355.194 149.188 -144.981 183.352 -151.525 -99.1911 -221.693 -14.5566 -267.38 PRESSAVG: 808100 27.2011 9.10481 -109.569 9.10481 -22.5288 90.8009 -109.569 90.8009 -76.1871 GPRESSAVG: 808100 28.8123 16.5758 -106.333 4.49497 -25.925 94.8865 -108.523 91.7429 -76.943 ENERGY: 808100 2857.7476 12527.7493 6565.0970 250.9934 -120991.2395 1278.7033 0.0000 0.0000 31788.4886 -65722.4603 309.5515 -65497.1916 -65504.5941 309.6120 -49.4657 -21.2372 458503.9874 -23.8383 -24.6852 PRESSURE: 808150 177.48 77.2371 226.399 77.2371 -338.113 107.853 226.399 107.853 -12.1034 GPRESSURE: 808150 160.599 -39.347 27.5035 76.7652 -215.747 136.257 144.501 84.419 -30.1009 PRESSAVG: 808150 93.1601 -31.0756 4.57698 -31.0756 -195.713 -91.5485 4.57698 -91.5485 -3.53033 GPRESSAVG: 808150 87.3022 -40.3768 6.50317 -21.1422 -196.377 -99.0282 -1.53691 -95.143 -1.2718 ENERGY: 808150 2776.9642 12344.7006 6596.1244 255.8262 -120966.5638 1280.2661 0.0000 0.0000 31930.3663 -65782.3161 310.9331 -65562.3714 -65555.0983 309.4285 -57.5787 -28.4164 458398.6489 -35.3610 -36.7823 PRESSURE: 808200 -62.7181 -199.969 172.629 -199.969 -81.1735 25.1189 172.629 25.1189 -566.01 GPRESSURE: 808200 5.51797 -143.679 170.073 -252.596 -103.972 42.8232 158.039 92.4186 -522.953 PRESSAVG: 808200 197.664 -155.882 -13.1326 -155.882 92.5676 5.26131 -13.1326 5.26131 -65.6921 GPRESSAVG: 808200 199.886 -155.278 -28.4219 -147.616 91.7185 11.2964 -0.848582 7.00155 -65.2202 ENERGY: 808200 2875.7097 12540.1198 6536.8408 278.5373 -121442.7588 1558.7440 0.0000 0.0000 31816.5378 -65836.2693 309.8247 -65614.2067 -65614.2103 310.1422 -236.6338 -207.1356 457582.0292 74.8466 75.4614 PRESSURE: 808250 102.364 76.6821 -225.097 76.6821 -94.1757 -40.5885 -225.097 -40.5885 168.134 GPRESSURE: 808250 125.335 203.5 -275.827 73.8797 45.4243 -115.468 -306.753 22.9324 98.173 PRESSAVG: 808250 38.5671 -46.7655 30.4568 -46.7655 46.5121 -73.9298 30.4568 -73.9298 46.8257 GPRESSAVG: 808250 34.3581 -36.3184 42.2547 -54.5032 42.4605 -80.4847 19.8126 -60.1946 51.5646 ENERGY: 808250 2884.5313 12451.5104 6543.3868 262.3217 -121487.4587 1502.5049 0.0000 0.0000 31776.6496 -66066.5541 309.4363 -65844.4698 -65845.6780 310.0055 58.7740 89.6442 457508.2265 43.9683 42.7944 PRESSURE: 808300 231.347 225.832 231.359 225.832 -67.6939 -227.479 231.359 -227.479 -17.37 GPRESSURE: 808300 145.172 159.463 95.706 248.796 -34.2963 -345.027 253.26 -199.408 140.36 PRESSAVG: 808300 65.8426 26.9397 95.799 26.9397 55.7626 20.1693 95.799 20.1693 9.80654 GPRESSAVG: 808300 64.4989 21.7354 95.4617 29.205 57.7451 32.7248 93.4494 16.8916 4.86372 ENERGY: 808300 2856.1738 12362.9410 6477.8263 270.9082 -121102.3133 1419.5593 0.0000 0.0000 31741.6462 -65973.2585 309.0954 -65755.0435 -65746.5893 308.9240 48.7611 83.7450 457815.8482 43.8039 42.3692 PRESSURE: 808350 143.062 40.7318 52.7393 40.7318 229.654 -114.121 52.7393 -114.121 396.882 GPRESSURE: 808350 279.044 134.21 61.7513 104.416 331.492 -147.673 73.0006 -75.7581 334.241 PRESSAVG: 808350 207.453 -71.3263 70.4293 -71.3263 -26.4382 55.8681 70.4293 55.8681 77.1665 GPRESSAVG: 808350 208.065 -71.8504 72.912 -72.3496 -23.742 49.2748 71.287 40.6437 76.8774 ENERGY: 808350 2846.0127 12306.8938 6492.3510 267.4472 -121536.6763 1786.2368 0.0000 0.0000 31839.6816 -65998.0532 310.0501 -65780.3806 -65767.7520 309.0943 256.5331 314.9256 457841.5815 86.0604 87.0669 LDB: TIME 1632.33 LOAD: AVG 2.65738 MAX 2.74848 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.808059 LDB: TIME 1632.34 LOAD: AVG 2.65738 MAX 2.71035 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.808059 PRESSURE: 808400 -328.269 103.625 -222.954 103.625 -223.951 -2.02635 -222.954 -2.02635 -336.584 GPRESSURE: 808400 -192.659 -9.62596 -136.975 161.258 -211.364 95.7107 -60.2138 112.376 -363.038 PRESSAVG: 808400 -14.0718 -13.0965 83.3829 -13.0965 -4.57924 -90.3748 83.3829 -90.3748 -13.1313 GPRESSAVG: 808400 -7.11274 -2.52055 85.9751 -7.31399 -1.69728 -82.4272 70.2416 -79.4714 -20.8145 ENERGY: 808400 2932.3194 12435.1579 6481.1815 263.2912 -121175.4161 1413.5078 0.0000 0.0000 31656.9500 -65993.0084 308.2706 -65769.2472 -65778.7449 309.0089 -296.2681 -255.6868 458714.2910 -10.5941 -9.8748 PRESSURE: 808450 489.104 -185.339 7.33425 -185.339 327.027 22.1825 7.33425 22.1825 178.871 GPRESSURE: 808450 423.082 -206.913 112.631 -131.857 421.81 -27.2245 42.9707 -27.9558 245.22 PRESSAVG: 808450 -44.0149 34.4948 52.7469 34.4948 44.2723 -65.8602 52.7469 -65.8602 37.0128 GPRESSAVG: 808450 -54.8898 20.7566 36.0063 34.2827 42.2355 -60.7594 71.0206 -70.3273 37.2291 ENERGY: 808450 2869.6493 12483.9136 6595.2088 266.3341 -121136.0711 1572.5347 0.0000 0.0000 31455.2644 -65893.1660 306.3067 -65674.4174 -65665.1050 307.6888 331.6675 363.3705 458631.9480 12.4234 8.1916 PRESSURE: 808500 130.231 26.1874 407.192 26.1874 288.573 -101.679 407.192 -101.679 250.644 GPRESSURE: 808500 117.5 17.3361 227.428 121.334 336.201 -195.372 423.643 -259.206 297.015 PRESSAVG: 808500 83.4214 -6.77408 215.763 -6.77408 132.443 -95.4951 215.763 -95.4951 34.1222 GPRESSAVG: 808500 79.7426 -11.2989 226.502 0.514701 130.946 -99.881 192.438 -89.3618 40.1336 TIMING: 808500 CPU: 1628.48, 0.0286726/step Wall: 1628.48, 0.0286726/step, 1.54115 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: 808500 2915.0339 12439.5477 6492.0491 261.6810 -121394.1503 1703.3191 0.0000 0.0000 31770.6025 -65811.9171 309.3774 -65585.3686 -65601.6769 308.5984 223.1491 250.2387 458339.4556 83.3287 83.6074 PRESSURE: 808550 -253.229 -149.082 -154.659 -149.082 -705.95 -451.375 -154.659 -451.375 -84.205 GPRESSURE: 808550 -293.223 -117.65 -81.9639 -33.2929 -579.332 -385.976 -129.849 -198.084 -171.398 PRESSAVG: 808550 -36.3989 -49.911 84.883 -49.911 -10.1117 -30.3378 84.883 -30.3378 28.5407 GPRESSAVG: 808550 -29.6146 -39.5426 77.2468 -57.3573 -15.7122 -29.2012 102.048 -23.8786 17.1872 ENERGY: 808550 2843.4872 12474.1374 6521.1179 251.0899 -121068.4845 1306.2011 0.0000 0.0000 31853.6389 -65818.8122 310.1860 -65599.2209 -65589.8037 308.8934 -347.7947 -347.9845 459463.6950 -5.9900 -9.3799 PRESSURE: 808600 -168.654 98.8292 232.201 98.8292 -261.701 -132.948 232.201 -132.948 -19.7667 GPRESSURE: 808600 -174.943 108.055 112.997 151.263 -197.384 -201.05 306.991 -179.323 60.8998 PRESSAVG: 808600 -19.5403 83.4755 -25.9282 83.4755 -166.123 -60.5852 -25.9282 -60.5852 -14.3178 GPRESSAVG: 808600 -16.168 76.952 -19.3201 89.7872 -156.956 -47.3424 -26.9907 -61.2686 -23.6024 ENERGY: 808600 2856.7780 12563.6227 6523.8243 250.5469 -120920.9251 1265.9826 0.0000 0.0000 31413.8506 -66046.3200 305.9034 -65823.7526 -65825.2314 308.2916 -150.0405 -103.8088 459079.2404 -66.6605 -65.5755 PRESSURE: 808650 100.467 24.7557 -125.167 24.7557 546.042 -140.393 -125.167 -140.393 -12.8842 GPRESSURE: 808650 101.851 -115.503 26.4669 112.51 458.687 -204.564 -128.716 -162.16 94.4566 PRESSAVG: 808650 153.229 41.3378 92.8919 41.3378 -2.42721 -85.3893 92.8919 -85.3893 -17.9001 GPRESSAVG: 808650 149.049 33.0052 93.7352 39.5982 -4.24702 -95.949 95.9408 -89.2565 -5.36784 ENERGY: 808650 2913.6187 12397.1902 6500.4639 258.6117 -121361.4416 1689.7660 0.0000 0.0000 31649.2641 -65952.5270 308.1958 -65727.9687 -65738.1640 308.7505 211.2082 218.3316 458396.5859 44.3006 46.4781 PRESSURE: 808700 -152.289 73.2818 117.479 73.2818 119.404 -143.205 117.479 -143.205 -45.6697 GPRESSURE: 808700 11.2143 35.8106 113.524 92.5846 117.908 -155.547 311.572 -28.4589 -90.9888 PRESSAVG: 808700 95.1601 22.3095 119.286 22.3095 115.165 -99.6595 119.286 -99.6595 -10.9051 GPRESSAVG: 808700 96.4534 29.7958 119.298 29.1823 110.858 -97.0537 127.017 -97.5792 -11.3211 ENERGY: 808700 2857.6687 12421.6219 6541.8516 235.4025 -121471.7876 1597.0695 0.0000 0.0000 31794.9514 -66023.2220 309.6145 -65802.7478 -65798.5129 309.1265 -26.1850 12.7111 458950.0753 66.4735 65.3302 PRESSURE: 808750 386.621 158.934 321.984 158.934 246.061 227.168 321.984 227.168 -80.9106 GPRESSURE: 808750 339.491 70.1431 421.406 27.9827 196.921 24.8179 262.573 259.695 66.2031 PRESSAVG: 808750 130.468 -10.8992 2.60013 -10.8992 48.2851 -75.3654 2.60013 -75.3654 27.1929 GPRESSAVG: 808750 132.906 -8.24035 15.6911 -23.5005 48.7566 -85.2538 -5.99914 -67.9327 26.9451 ENERGY: 808750 2859.6152 12368.2994 6558.7816 264.9296 -121568.8068 1658.9619 0.0000 0.0000 31882.9461 -65975.2730 310.4714 -65754.9379 -65753.4147 308.9485 183.9238 200.8718 458351.7586 68.6486 69.5360 PRESSURE: 808800 -330.709 -75.1466 -45.0912 -75.1466 -314.099 -239.924 -45.0912 -239.924 215.999 GPRESSURE: 808800 -208.01 5.48381 95.0881 13.3566 -337.115 -96.2576 -95.105 -264.269 176.116 PRESSAVG: 808800 -29.2408 -5.84288 203.69 -5.84288 -300.161 -46.7463 203.69 -46.7463 -22.7438 GPRESSAVG: 808800 -30.0875 -13.7126 200.737 2.86378 -300.12 -28.4124 202.222 -58.9475 -20.7714 ENERGY: 808800 2866.1065 12310.9260 6574.5095 243.9906 -121279.5327 1438.1402 0.0000 0.0000 31760.0134 -66085.8465 309.2743 -65865.3043 -65866.3379 308.9874 -142.9362 -123.0029 458874.5100 -117.3819 -116.9930 PRESSURE: 808850 70.7597 7.71612 -47.6625 7.71612 303.684 -128.106 -47.6625 -128.106 317.077 GPRESSURE: 808850 87.9549 -97.5338 -118.63 -136.745 372.776 -146.328 3.49698 -34.1431 302.489 PRESSAVG: 808850 24.2871 -6.53122 -127.663 -6.53122 -36.1215 -26.1896 -127.663 -26.1896 27.2547 GPRESSAVG: 808850 18.6956 -9.19431 -129.777 -5.11409 -34.2126 -28.5839 -127.908 -21.3229 25.9702 ENERGY: 808850 2840.4066 12335.9425 6562.6064 249.2672 -121256.1245 1550.3042 0.0000 0.0000 31559.5687 -66158.0289 307.3224 -65937.2665 -65940.6803 308.2020 230.5070 254.4069 459120.9328 5.1401 3.4844 PRESSURE: 808900 -171.863 -85.4092 -107.618 -85.4092 -299.581 145.185 -107.618 145.185 -73.7369 GPRESSURE: 808900 -104.955 -8.2137 -208.031 -36.1727 -307.659 57.0146 -124.67 90.8772 -33.1316 PRESSAVG: 808900 -64.1325 -51.5657 69.5118 -51.5657 -96.7114 7.12065 69.5118 7.12065 69.2633 GPRESSAVG: 808900 -56.4103 -42.0351 66.5266 -53.2598 -99.7368 7.07179 60.1278 -3.0998 65.5617 ENERGY: 808900 2840.6686 12391.3910 6559.5870 231.9071 -121191.6482 1481.1155 0.0000 0.0000 31597.6032 -66089.3758 307.6927 -65870.0601 -65867.2800 308.7144 -181.7271 -148.5821 458616.1058 -30.5269 -30.1951 PRESSURE: 808950 -99.7223 -139.274 24.0407 -139.274 -272.951 217.327 24.0407 217.327 329.043 GPRESSURE: 808950 82.9701 -207.357 218.518 -225.346 -251.027 216.691 31.2747 172.057 234.913 PRESSAVG: 808950 -198.765 62.3577 84.864 62.3577 -28.9334 6.17389 84.864 6.17389 9.11942 GPRESSAVG: 808950 -196.802 64.885 83.3122 65.4356 -35.9359 -1.05216 87.6087 21.3217 12.6568 ENERGY: 808950 2781.8000 12346.8979 6536.7592 249.7999 -120872.4325 1157.6065 0.0000 0.0000 31652.2495 -66147.3194 308.2249 -65926.7531 -65925.9853 307.5856 -14.5434 22.2853 458583.7344 -72.8596 -73.3602 WRITING COORDINATES TO DCD FILE AT STEP 809000 WRITING COORDINATES TO RESTART FILE AT STEP 809000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 809000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 809000 -107.52 -187.622 173.735 -187.622 17.8025 -65.5215 173.735 -65.5215 -232.516 GPRESSURE: 809000 -130.078 -197.572 40.3994 -68.7822 4.21516 -38.735 302.009 5.94839 -156.072 PRESSAVG: 809000 -46.0447 -43.0767 88.6408 -43.0767 -141.801 -31.1037 88.6408 -31.1037 -18.2604 GPRESSAVG: 809000 -43.8463 -45.558 87.8211 -41.0366 -135.193 -26.8931 90.5734 -32.9732 -24.6787 TIMING: 809000 CPU: 1642.86, 0.0287757/step Wall: 1642.86, 0.0287757/step, 1.5427 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: 809000 2903.0818 12388.7865 6515.2733 257.0017 -121025.7996 1201.0496 0.0000 0.0000 31596.5904 -66164.0164 307.6829 -65944.1535 -65945.5761 308.1038 -107.4113 -93.9784 459139.3723 -68.7020 -67.9061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 809000 PRESSURE: 809050 334.634 -122.68 -131.375 -122.68 -184.284 50.3468 -131.375 50.3468 -470.475 GPRESSURE: 809050 259.792 -57.016 -33.5166 28.9293 -162.944 24.3959 -90.7047 26.2565 -319.123 PRESSAVG: 809050 87.7696 0.670191 -41.1922 0.670191 45.2297 103.092 -41.1922 103.092 -43.0363 GPRESSAVG: 809050 80.608 6.97067 -58.1882 -3.87197 50.7958 90.5662 -30.6222 102.214 -37.7598 ENERGY: 809050 2806.2137 12440.8774 6537.1887 261.5948 -121197.2113 1456.0733 0.0000 0.0000 31518.7357 -66176.5277 306.9247 -65957.0617 -65955.1244 307.3092 -106.7083 -74.0917 458941.7657 29.9876 31.2147 PRESSURE: 809100 -69.4529 50.6699 51.6684 50.6699 -285.042 72.8046 51.6684 72.8046 -316.656 GPRESSURE: 809100 106.583 -96.4286 175.437 85.3567 -310.144 -11.6282 104.477 137.997 -303.521 PRESSAVG: 809100 189.857 74.0082 0.283477 74.0082 -23.2967 13.7088 0.283477 13.7088 91.9623 GPRESSAVG: 809100 191.479 60.3917 16.1906 80.1968 -26.5132 23.5293 -3.40846 5.62776 94.4738 ENERGY: 809100 2858.7372 12441.7398 6565.9175 246.7793 -121392.7842 1359.1511 0.0000 0.0000 31800.0312 -66120.4282 309.6639 -65905.4390 -65888.4584 308.1322 -223.7172 -169.0274 458533.3823 86.1741 86.4800 PRESSURE: 809150 -125.995 52.3509 239.176 52.3509 -47.9717 -208.482 239.176 -208.482 -475.903 GPRESSURE: 809150 -84.9987 -39.4569 228.879 234.976 -25.2228 -327.954 171.729 -204.716 -393.626 PRESSAVG: 809150 87.5596 50.5149 58.5327 50.5149 -23.4908 -79.7536 58.5327 -79.7536 5.63637 GPRESSAVG: 809150 90.4824 54.4574 51.9346 46.8323 -19.5605 -77.5216 55.1625 -71.4121 3.15705 ENERGY: 809150 2866.1238 12407.1593 6534.3871 281.6933 -121138.6690 1335.3794 0.0000 0.0000 31647.9842 -66065.9419 308.1833 -65845.1919 -65849.2329 308.7525 -216.6232 -167.9493 458591.1691 23.2351 24.6930 PRESSURE: 809200 8.74233 114.14 -26.9458 114.14 123.265 154.822 -26.9458 154.822 -258.585 GPRESSURE: 809200 -25.6589 121.832 -28.6095 170.419 174.054 83.0361 -211.275 95.0173 -159.025 PRESSAVG: 809200 -75.4268 -100.807 87.2116 -100.807 -55.7372 71.7698 87.2116 71.7698 54.402 GPRESSAVG: 809200 -77.5288 -91.308 77.2087 -97.547 -54.6307 56.096 91.0919 73.8999 63.2777 ENERGY: 809200 2882.5030 12316.7297 6563.8573 257.8671 -121215.6104 1379.8737 0.0000 0.0000 31770.7332 -66044.0462 309.3786 -65827.0216 -65820.4997 307.8802 -42.1927 -3.5435 458459.8708 -25.5873 -22.9606 PRESSURE: 809250 -338.653 -72.4747 -261.627 -72.4747 319.801 -183.436 -261.627 -183.436 -186.907 GPRESSURE: 809250 -219.49 48.0101 -190.278 -160.12 305.465 -197.676 -316.607 -127.842 -237.865 PRESSAVG: 809250 69.2445 77.7089 24.5396 77.7089 40.7362 24.3854 24.5396 24.3854 -16.333 GPRESSAVG: 809250 70.4442 84.7158 22.9442 81.1251 41.0046 31.3767 15.3753 4.88695 -19.0098 ENERGY: 809250 2789.9571 12443.8778 6554.9599 245.4141 -120964.0468 1302.4038 0.0000 0.0000 31635.0622 -65992.3717 308.0575 -65770.9129 -65779.2519 307.5464 -68.5863 -50.6297 459627.5856 31.2159 30.8130 PRESSURE: 809300 132.372 -51.0501 -24.3871 -51.0501 -87.2538 -11.2332 -24.3871 -11.2332 235.617 GPRESSURE: 809300 84.5221 166.754 39.3346 -145.611 -32.0149 -169.684 -61.5317 -21.2505 210.705 PRESSAVG: 809300 -59.5698 -70.6357 -15.6254 -70.6357 -62.7084 -118.312 -15.6254 -118.312 -11.816 GPRESSAVG: 809300 -56.3672 -71.7729 -14.2682 -82.4951 -65.869 -107.353 2.51009 -115.124 -12.752 ENERGY: 809300 2908.1709 12374.3558 6529.5266 245.9526 -121066.3643 1536.5965 0.0000 0.0000 31709.8441 -65761.9178 308.7857 -65547.2333 -65527.2646 307.7372 93.5786 87.7373 458347.7244 -44.6981 -44.9961 PRESSURE: 809350 -98.672 -182.427 167.833 -182.427 -27.4244 160.302 167.833 160.302 -571.724 GPRESSURE: 809350 -17.2783 -51.8259 170.391 -89.1921 -26.7789 27.3555 78.2318 179.338 -574.931 PRESSAVG: 809350 3.83526 -66.7637 19.7034 -66.7637 -43.981 -18.1926 19.7034 -18.1926 -0.371608 GPRESSAVG: 809350 5.0794 -63.4993 9.49991 -62.713 -41.4362 -28.854 16.3672 -9.93047 -3.08617 ENERGY: 809350 2927.7119 12481.7450 6577.7293 258.4955 -120800.7809 1231.4062 0.0000 0.0000 31586.9294 -65736.7636 307.5888 -65518.1534 -65512.1796 308.4157 -232.6068 -206.3293 458532.9421 -13.5058 -13.1477 PRESSURE: 809400 340.978 479.151 401.764 479.151 68.015 -29.2075 401.764 -29.2075 11.4889 GPRESSURE: 809400 240.671 367.559 477.251 328.965 144.652 -46.2839 424.588 -81.2847 87.8858 PRESSAVG: 809400 -147.846 -24.4151 39.6502 -24.4151 22.407 2.13956 39.6502 2.13956 -43.3664 GPRESSAVG: 809400 -145.548 -42.1058 53.1175 -24.0463 17.49 -0.181461 32.6943 3.60384 -40.5628 ENERGY: 809400 2803.0834 12487.3438 6520.5416 262.4897 -120992.0404 1476.1489 0.0000 0.0000 31655.2087 -65787.2243 308.2537 -65564.3593 -65572.0762 309.3439 140.1606 157.7361 458320.5686 -56.2685 -56.2071 PRESSURE: 809450 -534.043 97.0503 69.8925 97.0503 -117.473 -239.073 69.8925 -239.073 -34.2338 GPRESSURE: 809450 -473.113 -5.59631 249.008 121.112 -95.8792 -227.127 52.4542 -158.331 46.7126 PRESSAVG: 809450 297.375 -87.9008 95.9479 -87.9008 100.126 72.7624 95.9479 72.7624 -31.8448 GPRESSAVG: 809450 296.918 -77.6922 89.3397 -92.2706 107.494 74.7359 95.9222 62.7544 -36.6841 ENERGY: 809450 2868.4880 12426.2987 6507.4718 252.9725 -121144.3333 1605.9399 0.0000 0.0000 31842.8935 -65640.2688 310.0813 -65420.1737 -65419.5487 310.5635 -228.5831 -174.0931 458353.1163 121.8857 122.5760 PRESSURE: 809500 270.014 -8.94606 -35.468 -8.94606 91.6025 -281.75 -35.468 -281.75 200.229 GPRESSURE: 809500 359.344 14.9524 -62.7309 35.2445 80.5295 -192.042 93.3025 -231.226 204.156 PRESSAVG: 809500 127.63 -47.7793 -26.2838 -47.7793 43.329 -182.095 -26.2838 -182.095 -7.35782 GPRESSAVG: 809500 130.808 -45.7348 -21.975 -46.0589 34.9587 -178.428 -22.9842 -182.613 -1.87037 TIMING: 809500 CPU: 1657.34, 0.0289602/step Wall: 1657.34, 0.0289602/step, 1.54856 hours remaining, 81473 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 809500 2798.6183 12501.9617 6553.2935 267.1752 -121180.8177 1496.1392 0.0000 0.0000 31943.5738 -65620.0560 311.0617 -65400.8357 -65393.3676 310.5634 187.2818 214.6765 458409.2987 54.5339 54.6320 PRESSURE: 809550 288.944 -60.5224 -86.1921 -60.5224 230.551 153.435 -86.1921 153.435 521.775 GPRESSURE: 809550 331.961 -11.2567 -150.193 63.0289 256.683 14.5707 138.099 35.491 527.965 PRESSAVG: 809550 45.5528 40.1201 68.783 40.1201 168.46 -134.3 68.783 -134.3 42.3844 GPRESSAVG: 809550 41.9026 44.6286 57.5181 31.8601 172.635 -137.507 71.0036 -136.911 38.1647 ENERGY: 809550 2909.3696 12502.4996 6542.7383 262.8850 -121266.7930 1660.0232 0.0000 0.0000 31764.2328 -65625.0445 309.3153 -65404.0097 -65401.0325 310.5159 347.0899 372.2031 458192.8103 85.4658 84.2341 PRESSURE: 809600 460.635 -112.95 454.462 -112.95 146.576 -118.065 454.462 -118.065 364.604 GPRESSURE: 809600 478.499 -57.4247 347.039 -107.09 184.334 -39.3945 284.05 -243.949 378.269 PRESSAVG: 809600 94.7734 29.2395 27.2319 29.2395 -94.1069 -16.6691 27.2319 -16.6691 13.7937 GPRESSAVG: 809600 98.0276 24.5977 24.6708 29.3345 -107.232 -24.2017 15.2149 -18.656 22.9958 ENERGY: 809600 2765.8978 12357.7215 6588.6358 262.7561 -121104.1900 1411.9251 0.0000 0.0000 32017.6908 -65699.5630 311.7835 -65476.2138 -65483.3637 311.0863 323.9381 347.0341 458000.3038 4.8201 4.5972 PRESSURE: 809650 -115.77 -116.668 -80.106 -116.668 -32.9288 37.536 -80.106 37.536 -105.143 GPRESSURE: 809650 -26.7436 -155.553 -16.02 21.3878 44.1226 7.02947 -72.1339 103.826 -168.421 PRESSAVG: 809650 122.797 27.5278 135.35 27.5278 45.3908 7.70065 135.35 7.70065 100.532 GPRESSAVG: 809650 115.538 33.2947 140.102 35.979 64.3538 18.6216 135.457 20.9645 96.7206 ENERGY: 809650 2857.9557 12394.7904 6589.9399 261.7770 -121236.2579 1552.6713 0.0000 0.0000 31863.4296 -65715.6939 310.2813 -65498.2526 -65483.9113 309.7619 -84.6138 -50.3475 457778.7363 89.5734 92.2041 PRESSURE: 809700 -289.828 90.894 149.691 90.894 215.844 51.8594 149.691 51.8594 -328.063 GPRESSURE: 809700 -310.761 105.009 279.665 114.426 297.901 95.161 168.324 -66.1647 -277.078 PRESSAVG: 809700 95.5211 -32.415 12.0866 -32.415 13.8546 -29.855 12.0866 -29.855 -47.0479 GPRESSAVG: 809700 104.736 -37.7955 10.4436 -34.0676 9.32627 -34.6621 16.0144 -44.2631 -42.5357 ENERGY: 809700 2825.0527 12498.8252 6562.2978 249.7300 -121356.4547 1532.0896 0.0000 0.0000 31975.4763 -65712.9831 311.3724 -65491.6230 -65495.6755 310.1334 -134.0155 -96.6464 458032.8558 20.7759 23.8423 PRESSURE: 809750 385.618 175.731 -213.029 175.731 -1.26304 243.778 -213.029 243.778 407.362 GPRESSURE: 809750 354.56 246.601 -240.387 193.751 127.218 254.025 -217.281 301.177 368.93 PRESSAVG: 809750 84.5247 62.9171 0.339289 62.9171 115.105 2.15896 0.339289 2.15896 -83.9232 GPRESSAVG: 809750 81.6812 62.618 0.744466 64.1693 122.62 -3.37962 3.79842 5.53476 -87.069 ENERGY: 809750 2817.9722 12410.2120 6452.2739 267.7644 -121313.5861 1721.4851 0.0000 0.0000 31869.2438 -65774.6347 310.3379 -65555.5752 -65547.6938 309.9112 263.9059 283.5690 457847.1614 38.5688 39.0774 PRESSURE: 809800 -110.119 -55.2995 5.33365 -55.2995 165.853 18.1056 5.33365 18.1056 338.25 GPRESSURE: 809800 87.0454 -22.6964 60.1437 106.281 158.56 21.2045 56.7529 27.989 251.982 PRESSAVG: 809800 102.588 -109.687 1.85063 -109.687 172.818 -5.11005 1.85063 -5.11005 -30.4837 GPRESSAVG: 809800 103.142 -107.815 -6.09586 -104.033 176.033 -3.08289 11.4797 -2.65301 -34.0643 ENERGY: 809800 2884.9731 12405.8391 6562.3585 271.5834 -121427.9284 1740.0269 0.0000 0.0000 31902.9885 -65660.1589 310.6665 -65437.3306 -65443.1763 309.7375 131.3277 165.8625 457306.3458 81.6408 81.7036 PRESSURE: 809850 161.507 -87.7964 385.428 -87.7964 214.873 54.2369 385.428 54.2369 -229.409 GPRESSURE: 809850 102.529 -58.9414 307.204 -142.873 344.579 -108.835 420.031 58.7756 -211.666 PRESSAVG: 809850 102.815 -58.4666 -5.46901 -58.4666 27.2962 -182.97 -5.46901 -182.97 66.299 GPRESSAVG: 809850 106.425 -56.0641 5.78051 -52.2574 20.2827 -181.913 -11.8815 -188.074 58.7704 ENERGY: 809850 2847.6690 12263.4858 6552.5632 260.7029 -120803.7898 1307.1421 0.0000 0.0000 32037.8001 -65534.4267 311.9793 -65316.4202 -65307.3471 310.0253 48.9903 78.4806 458146.5211 65.4701 61.8259 PRESSURE: 809900 96.6373 -158.56 -41.2723 -158.56 239.548 -185.889 -41.2723 -185.889 59.8656 GPRESSURE: 809900 99.6167 -275.451 -229.692 -128.903 214.5 -46.9074 13.2445 -94.894 119.166 PRESSAVG: 809900 49.3325 36.1229 33.9129 36.1229 46.9041 29.8275 33.9129 29.8275 46.4351 GPRESSAVG: 809900 36.1611 33.9167 30.4721 28.4182 43.6312 33.3386 31.0709 31.4908 54.8295 ENERGY: 809900 2913.6197 12469.0425 6552.6593 248.8279 -121095.2714 1645.3873 0.0000 0.0000 31790.4974 -65475.2372 309.5711 -65257.9632 -65246.9030 309.6404 132.0170 144.4275 457664.8070 47.5572 44.8739 PRESSURE: 809950 277.017 -11.3369 -372.627 -11.3369 578.51 -29.8069 -372.627 -29.8069 237.945 GPRESSURE: 809950 410.824 62.2953 -309.999 -69.1232 561.857 -54.7259 -299.829 2.83782 226.699 PRESSAVG: 809950 48.2748 44.8679 -43.2491 44.8679 173.894 -33.4972 -43.2491 -33.4972 6.87178 GPRESSAVG: 809950 59.5255 49.7677 -41.7065 42.6529 168.999 -27.2887 -44.6978 -33.8414 5.8773 ENERGY: 809950 2796.8277 12312.9263 6528.4070 264.0300 -120885.4101 1530.4255 0.0000 0.0000 31967.0609 -65485.7328 311.2905 -65266.4738 -65260.9905 310.2796 364.4906 399.7934 457512.8788 76.3470 78.1338 WRITING COORDINATES TO DCD FILE AT STEP 810000 WRITING COORDINATES TO RESTART FILE AT STEP 810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 810000 131.945 -116.195 -107.49 -116.195 -273.719 152.309 -107.49 152.309 -136.038 GPRESSURE: 810000 221.193 -130.645 -160.982 -94.5524 -233.808 71.9014 -105.524 176.466 -147.572 PRESSAVG: 810000 90.8032 -120.98 -111.388 -120.98 184.664 43.7383 -111.388 43.7383 -65.5248 GPRESSAVG: 810000 93.7699 -116.056 -113.355 -117.815 188.809 37.9501 -100.61 45.9296 -68.7349 TIMING: 810000 CPU: 1671.76, 0.0288428/step Wall: 1671.76, 0.0288428/step, 1.53828 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: 810000 2896.9320 12325.0246 6512.0660 242.9789 -120915.0763 1447.5006 0.0000 0.0000 32023.5372 -65467.0371 311.8404 -65247.0165 -65243.5952 310.3766 -92.6042 -53.3957 457309.0832 69.9809 71.2813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 810000 PRESSURE: 810050 -62.9601 126.9 179.857 126.9 63.2816 -320.975 179.857 -320.975 -188.97 GPRESSURE: 810050 -32.1937 70.138 120.232 59.0989 -48.9492 -352.728 78.7187 -315.844 -83.2318 PRESSAVG: 810050 -17.2924 101.993 26.9276 101.993 55.057 129.088 26.9276 129.088 86.0809 GPRESSAVG: 810050 -20.3022 98.9375 20.1307 98.7282 53.956 143.176 15.3115 120.955 87.381 ENERGY: 810050 2922.4643 12402.6839 6566.3778 252.3110 -120875.2375 1327.7601 0.0000 0.0000 31885.0322 -65518.6082 310.4917 -65298.7281 -65294.6131 309.8247 -62.8830 -54.7916 458289.0639 41.2818 40.3449 PRESSURE: 810100 -379.812 49.8814 171.309 49.8814 -277.408 102.935 171.309 102.935 -154.818 GPRESSURE: 810100 -428.448 95.1885 67.7969 -56.7374 -291.058 -5.11536 142.927 179.622 8.88065 PRESSAVG: 810100 18.0452 50.0924 -43.0398 50.0924 -52.9728 22.885 -43.0398 22.885 9.52976 GPRESSAVG: 810100 20.5484 47.3108 -40.5783 39.3389 -49.6878 18.6693 -39.4171 25.0396 3.84677 ENERGY: 810100 2866.6551 12457.8062 6554.2418 238.8617 -120994.6068 1404.8300 0.0000 0.0000 31917.2913 -65554.9208 310.8058 -65330.4953 -65340.8846 309.9454 -270.6793 -236.8748 458435.0809 -8.4659 -8.4309 PRESSURE: 810150 -362.517 139.291 -101.154 139.291 -14.6178 43.5304 -101.154 43.5304 503.611 GPRESSURE: 810150 -266.89 131.375 -43.2986 164.368 -73.0141 -42.4651 -40.6041 102.862 521.523 PRESSAVG: 810150 -28.9839 5.4922 100.8 5.4922 89.0295 34.6845 100.8 34.6845 -45.2949 GPRESSAVG: 810150 -28.1355 4.82077 89.4279 12.062 92.5298 41.2365 100.538 35.2281 -45.1814 ENERGY: 810150 2842.1523 12367.3251 6516.9769 252.6399 -121149.7660 1485.0153 0.0000 0.0000 32062.9577 -65622.6988 312.2243 -65403.9467 -65397.7132 309.7656 42.1586 60.5397 458165.2152 4.9169 6.4043 PRESSURE: 810200 286.958 31.6727 -47.8164 31.6727 401.502 292.321 -47.8164 292.321 87.2832 GPRESSURE: 810200 284.127 -3.29855 -40.2571 57.4479 414.221 251.261 -63.2827 259.348 183.922 PRESSAVG: 810200 79.798 86.8757 20.7317 86.8757 33.0762 -1.60444 20.7317 -1.60444 110.841 GPRESSAVG: 810200 70.7265 79.9894 22.7275 97.1607 41.0424 -5.12469 8.06403 2.80918 115.034 ENERGY: 810200 2859.0036 12440.3587 6567.0876 265.8251 -121332.7913 1774.4784 0.0000 0.0000 31817.4677 -65608.5701 309.8337 -65386.8819 -65391.7993 311.1741 258.5811 294.0899 457735.1930 74.5718 75.6009 PRESSURE: 810250 -358.512 -141.958 -92.8351 -141.958 -208.514 45.6959 -92.8351 45.6959 -81.4571 GPRESSURE: 810250 -254.067 -307.416 -78.5881 -157.918 -242.998 68.0881 66.7449 -75.8435 -48.9916 PRESSAVG: 810250 22.7002 -86.0932 20.2963 -86.0932 196.662 31.2356 20.2963 31.2356 -48.8178 GPRESSAVG: 810250 37.0806 -87.2736 22.4058 -95.6968 193.912 33.9032 37.0472 31.9875 -63.3452 ENERGY: 810250 3004.9257 12383.5265 6484.0874 261.5749 -121015.1276 1415.4052 0.0000 0.0000 31897.6377 -65567.9702 310.6144 -65347.6427 -65347.1663 310.7137 -216.1608 -182.0188 458291.3254 56.8481 55.8824 PRESSURE: 810300 171.937 -307.771 -313.871 -307.771 -426.201 -143.722 -313.871 -143.722 125.995 GPRESSURE: 810300 99.2902 -462.458 -265.996 -130.658 -282.448 -207.89 -222.421 -39.2904 149.664 PRESSAVG: 810300 -10.3635 -63.87 -13.1772 -63.87 -15.7926 24.8692 -13.1772 24.8692 1.35238 GPRESSAVG: 810300 -14.705 -63.1496 -14.5803 -74.3156 -18.4288 26.8194 -16.4575 24.3061 4.62921 ENERGY: 810300 2903.8234 12524.7660 6513.2103 253.3940 -120755.3953 1398.4525 0.0000 0.0000 31528.1869 -65633.5621 307.0168 -65410.4867 -65422.6724 309.4284 -42.7563 -11.1645 458536.6730 -8.2679 -9.5015 PRESSURE: 810350 138.395 -307.249 -55.7177 -307.249 209.701 211.842 -55.7177 211.842 -129.257 GPRESSURE: 810350 154.238 -211.916 -67.1657 -390.961 400.069 297.037 -127.115 93.5311 -251.176 PRESSAVG: 810350 -0.211041 -53.1846 -66.9171 -53.1846 -6.00165 118.152 -66.9171 118.152 -9.65459 GPRESSAVG: 810350 0.188113 -50.36 -69.0558 -43.5345 6.09931 117.552 -70.6285 120.28 -20.0343 ENERGY: 810350 2810.7720 12325.9557 6526.2540 272.9284 -120947.8429 1404.5425 0.0000 0.0000 31890.2735 -65717.1169 310.5427 -65497.5429 -65496.6117 309.7675 72.9463 101.0436 457852.8229 -5.2891 -4.5823 PRESSURE: 810400 18.7107 144.525 -54.0006 144.525 -38.7392 304.68 -54.0006 304.68 -194.614 GPRESSURE: 810400 53.4865 73.6709 -85.8624 178.965 -139.855 182.763 -7.01677 176.389 -121.591 PRESSAVG: 810400 -54.6867 -109.946 -35.0827 -109.946 148.344 20.1427 -35.0827 20.1427 48.2738 GPRESSAVG: 810400 -59.5427 -101.78 -34.5835 -116.929 148.622 17.383 -34.5423 16.4229 53.5896 ENERGY: 810400 2932.0221 12441.0502 6497.5985 261.8333 -120845.7808 1402.2992 0.0000 0.0000 31652.1384 -65658.8390 308.2238 -65441.1483 -65431.7272 310.3473 -71.5476 -69.3198 457773.2039 47.3104 47.5564 PRESSURE: 810450 -141.542 18.9795 222.954 18.9795 -303.276 -81.0721 222.954 -81.0721 16.8814 GPRESSURE: 810450 -124.5 -123.13 138.4 83.4389 -369.597 -2.40469 196.715 -108.9 45.879 PRESSAVG: 810450 -105.088 -16.0361 -70.1723 -16.0361 -118.653 174.09 -70.1723 174.09 -86.5313 GPRESSAVG: 810450 -103.625 -16.0695 -77.1808 -16.381 -128.186 172.628 -74.1282 182.639 -80.6557 ENERGY: 810450 2882.0935 12339.2464 6539.5955 267.7987 -120456.6758 1089.0637 0.0000 0.0000 31568.7885 -65770.0896 307.4121 -65549.8426 -65547.4558 308.3127 -142.6455 -149.4061 458065.8393 -103.4240 -104.1556 PRESSURE: 810500 -186.741 78.4514 -159.565 78.4514 -130.764 -377.073 -159.565 -377.073 404.757 GPRESSURE: 810500 -216.914 99.8582 -223.276 112.68 -17.0522 -346.461 -142.506 -418.424 364.901 PRESSAVG: 810500 -136.139 -56.447 -44.9897 -56.447 -256.737 56.9181 -44.9897 56.9181 -41.6043 GPRESSAVG: 810500 -136.078 -59.6003 -42.3599 -60.8208 -251.058 70.3406 -33.9502 47.8966 -46.4799 TIMING: 810500 CPU: 1686.19, 0.0288539/step Wall: 1686.19, 0.0288539/step, 1.53487 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: 810500 2830.9940 12387.6598 6543.8237 253.4770 -120683.6118 1243.9944 0.0000 0.0000 31677.8864 -65745.7766 308.4745 -65525.5670 -65525.8246 307.6261 29.0839 43.6449 458975.6692 -144.8267 -144.5387 PRESSURE: 810550 -82.8734 -138.947 23.8751 -138.947 110.594 242.801 23.8751 242.801 -152.513 GPRESSURE: 810550 -214.105 -142.306 -93.6908 -215.923 158.006 196.265 -83.2381 177.421 -41.7698 PRESSAVG: 810550 -50.964 -42.8162 2.23373 -42.8162 -44.762 51.2122 2.23373 51.2122 -6.35422 GPRESSAVG: 810550 -59.6364 -38.4226 15.3268 -29.422 -49.0541 46.3572 -13.4822 51.5323 -0.890134 ENERGY: 810550 2878.9583 12312.7000 6523.8879 276.0950 -121085.4074 1637.1010 0.0000 0.0000 31804.2253 -65652.4400 309.7048 -65432.1310 -65430.8931 308.7701 -41.5976 -32.6230 458103.9530 -34.0267 -36.5269 PRESSURE: 810600 -104.275 115.959 -337.679 115.959 -353.207 -294.582 -337.679 -294.582 -22.2753 GPRESSURE: 810600 65.1402 47.9315 -233.211 -21.8085 -376.429 -443.185 -249.827 -334.37 -52.5395 PRESSAVG: 810600 55.2981 7.09224 -101.748 7.09224 216.283 22.4334 -101.748 22.4334 35.8324 GPRESSAVG: 810600 65.8904 8.35878 -111.544 -10.0653 213.197 13.359 -87.4408 24.6721 33.6303 ENERGY: 810600 2949.4912 12429.9844 6551.4354 269.6574 -121114.5900 1441.2306 0.0000 0.0000 31852.4039 -65620.3872 310.1739 -65404.3596 -65387.3340 309.9042 -159.9191 -121.2762 458571.8650 102.4713 104.2392 PRESSURE: 810650 196.984 31.3627 46.4955 31.3627 -323.079 -166.942 46.4955 -166.942 261.347 GPRESSURE: 810650 223.677 -1.42426 137.367 210.459 -265.536 -85.8527 -73.2402 -163.93 247.045 PRESSAVG: 810650 135.968 -88.5442 -43.0603 -88.5442 278.55 29.6632 -43.0603 29.6632 102.453 GPRESSAVG: 810650 129.626 -90.8607 -39.3757 -74.0542 279.366 29.1453 -31.9344 21.7827 101.222 ENERGY: 810650 2841.0346 12459.5150 6555.8818 264.3860 -121035.8790 1345.4398 0.0000 0.0000 31879.0966 -65690.5251 310.4339 -65472.6177 -65461.5852 310.0188 45.0841 68.3953 458350.4222 172.3237 170.0712 PRESSURE: 810700 -27.3094 169.566 612.015 169.566 -85.3462 -73.4151 612.015 -73.4151 -129.612 GPRESSURE: 810700 83.9091 69.1813 424.357 106.007 -91.2537 -121.621 492.537 -77.5737 -153.254 PRESSAVG: 810700 -55.0579 -23.7333 64.4884 -23.7333 -262.883 -58.0462 64.4884 -58.0462 -120.055 GPRESSAVG: 810700 -52.135 -22.7576 59.8358 -20.3335 -263.443 -57.2134 57.4755 -47.4127 -121.015 ENERGY: 810700 2929.0726 12462.2205 6606.4820 267.8993 -120702.6620 1264.8219 0.0000 0.0000 31581.7762 -65590.3894 307.5386 -65363.7617 -65384.8944 309.0286 -80.7557 -53.5330 458809.2363 -145.9988 -145.5312 PRESSURE: 810750 227.409 -272.963 0.41282 -272.963 112.187 -139.073 0.41282 -139.073 -194.564 GPRESSURE: 810750 295.509 -216.554 38.6814 -180.741 101.392 -172.803 -123.416 -207.918 -164.975 PRESSAVG: 810750 -8.95586 37.7654 31.6034 37.7654 -89.008 20.289 31.6034 20.289 16.1857 GPRESSAVG: 810750 -14.9143 36.5841 28.8374 41.9752 -90.9265 18.1548 41.3479 10.1798 24.252 ENERGY: 810750 2917.4702 12444.8928 6520.8628 256.8664 -120843.7194 1437.9786 0.0000 0.0000 31638.4273 -65627.2213 308.0903 -65408.0177 -65403.0419 308.7777 48.3440 77.3087 459020.4395 -27.2594 -27.1962 PRESSURE: 810800 -283.274 -377.026 263.229 -377.026 11.6141 -70.336 263.229 -70.336 30.0904 GPRESSURE: 810800 -265.019 -308.54 294.891 -219.994 37.7642 6.20545 82.3308 8.35455 49.8928 PRESSAVG: 810800 -62.4151 -109.062 26.2289 -109.062 -57.7643 46.6934 26.2289 46.6934 47.5145 GPRESSAVG: 810800 -49.2361 -95.8504 24.5319 -114.454 -56.9739 54.9064 26.9148 44.4927 40.3578 ENERGY: 810800 2875.8204 12521.9262 6506.2246 278.3444 -120793.9154 1258.3621 0.0000 0.0000 31766.8867 -65586.3510 309.3412 -65368.0441 -65358.0968 308.8030 -80.5231 -59.1206 458793.8655 -24.2216 -21.9507 PRESSURE: 810850 -110.492 -3.64089 -146.352 -3.64089 -537.722 1.20644 -146.352 1.20644 89.0304 GPRESSURE: 810850 -88.9684 -142.877 -228.332 -144.991 -527.703 -163.604 -105.735 131.486 97.2701 PRESSAVG: 810850 -66.272 -61.031 -58.7149 -61.031 -96.7305 33.9086 -58.7149 33.9086 -111.945 GPRESSAVG: 810850 -72.9718 -82.7675 -47.7556 -61.6466 -92.7033 19.0751 -65.4295 46.2599 -101.068 ENERGY: 810850 2952.0282 12496.5958 6473.0925 271.4082 -120556.9125 1297.2587 0.0000 0.0000 31588.2482 -65478.2810 307.6016 -65255.7038 -65261.7660 309.2822 -186.3943 -173.1338 458613.8849 -91.6492 -88.9143 PRESSURE: 810900 209.875 -90.8041 -24.7789 -90.8041 -307.197 271.797 -24.7789 271.797 118.77 GPRESSURE: 810900 366.097 -224.146 -21.7414 -61.5185 -330.249 247.702 -1.16668 153.241 31.2967 PRESSAVG: 810900 -60.7057 -26.1041 123.023 -26.1041 -153.329 20.7642 123.023 20.7642 17.0617 GPRESSAVG: 810900 -58.4728 -30.0048 128.545 -34.3179 -157.872 26.8794 120.084 16.8233 15.394 ENERGY: 810900 2922.9602 12510.6282 6456.5030 260.3224 -120714.2363 1166.8929 0.0000 0.0000 31904.4182 -65492.5114 310.6804 -65271.7299 -65269.0834 308.9693 7.1492 22.3815 459244.9317 -65.6577 -66.9835 PRESSURE: 810950 -585.836 -44.4789 -251.349 -44.4789 -235.814 343.507 -251.349 343.507 -872.927 GPRESSURE: 810950 -482.747 -17.1272 -264.724 14.3056 -107.365 257.648 -252.635 223.455 -952.952 PRESSAVG: 810950 -150.32 21.0279 -49.6616 21.0279 -35.3566 41.5079 -49.6616 41.5079 -67.0453 GPRESSAVG: 810950 -155.688 27.0348 -51.4455 12.1703 -28.1566 42.0853 -44.4205 40.6952 -72.0817 ENERGY: 810950 2966.9091 12611.2187 6488.4359 283.5760 -120972.7209 1290.8587 0.0000 0.0000 31830.7025 -65501.0201 309.9626 -65276.3539 -65288.1470 310.1815 -564.8590 -514.3549 459954.4205 -84.2408 -85.3087 WRITING COORDINATES TO DCD FILE AT STEP 811000 WRITING COORDINATES TO RESTART FILE AT STEP 811000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 811000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 811000 -208.535 -481.268 -88.4388 -481.268 -248.673 49.5039 -88.4388 49.5039 536.374 GPRESSURE: 811000 -177.464 -541.427 -61.5912 -407.741 -105.78 164.727 -130.911 91.9899 427.456 PRESSAVG: 811000 107.974 -65.0501 0.203236 -65.0501 93.3143 73.4725 0.203236 73.4725 9.85328 GPRESSAVG: 811000 118.165 -70.4592 -6.00453 -52.911 92.5964 74.0626 -6.71246 80.0581 5.08258 TIMING: 811000 CPU: 1700.72, 0.0290522/step Wall: 1700.72, 0.0290522/step, 1.54138 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: 811000 2890.6235 12482.9133 6533.4982 264.2883 -120812.2758 1388.0591 0.0000 0.0000 31810.3009 -65442.5924 309.7639 -65225.2238 -65210.1681 309.7743 26.3888 48.0709 459234.6797 70.3807 71.9481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 811000 PRESSURE: 811050 413.067 -115.306 -40.5278 -115.306 -20.5011 177.837 -40.5278 177.837 -94.2576 GPRESSURE: 811050 349.913 -99.7008 49.6045 -76.1166 87.3143 223.079 18.0004 140.263 -90.9372 PRESSAVG: 811050 15.2064 -9.77992 -4.67031 -9.77992 -142.595 74.3137 -4.67031 74.3137 52.6949 GPRESSAVG: 811050 10.8566 -13.0856 -5.29861 0.354383 -141.761 71.8743 8.17282 73.5982 57.0066 ENERGY: 811050 2871.8291 12497.1269 6483.5108 276.7500 -120638.5084 1349.8115 0.0000 0.0000 31747.5974 -65411.8827 309.1534 -65190.6071 -65188.5443 309.6350 99.4362 115.4299 459119.9484 -24.8979 -24.6326 PRESSURE: 811100 -79.8127 -16.1272 79.6001 -16.1272 -236.521 354.334 79.6001 354.334 454.667 GPRESSURE: 811100 -5.47216 151.841 87.5461 -0.34836 -227.538 309.936 132.748 253.004 450.034 PRESSAVG: 811100 -122.943 20.2665 -25.7664 20.2665 -113.697 -22.4287 -25.7664 -22.4287 -44.591 GPRESSAVG: 811100 -123.2 34.7807 -20.7843 15.6538 -126.678 -21.4878 -39.5256 -23.9768 -34.0925 ENERGY: 811100 2875.9852 12444.2740 6515.2175 262.8991 -120905.2960 1441.4887 0.0000 0.0000 31901.7508 -65463.6807 310.6545 -65242.1115 -65240.5236 310.2749 46.1111 72.3412 458846.2619 -93.7438 -94.6567 PRESSURE: 811150 71.1693 71.4892 280.522 71.4892 -364.954 -37.8717 280.522 -37.8717 -195.512 GPRESSURE: 811150 79.7807 -32.7695 286.119 8.62009 -380.65 -74.5175 333.401 4.89492 -107.384 PRESSAVG: 811150 102.083 12.7406 65.6024 12.7406 16.0921 -20.5446 65.6024 -20.5446 -41.3239 GPRESSAVG: 811150 96.2176 -1.35867 66.1866 9.84143 14.5747 -30.3278 73.3048 -6.5029 -42.6336 ENERGY: 811150 2879.0582 12509.6304 6559.8361 250.3806 -120865.9994 1261.4780 0.0000 0.0000 31912.4668 -65493.1493 310.7588 -65271.8738 -65265.8837 310.7794 -163.0987 -136.0845 458092.8795 25.6171 22.7196 PRESSURE: 811200 36.1762 -220.418 -147.09 -220.418 -290.372 94.8539 -147.09 94.8539 249.512 GPRESSURE: 811200 -31.0259 -288.369 -221.259 -284.728 -155.503 5.98113 -72.749 141.796 255.284 PRESSAVG: 811200 -14.8436 -43.1918 36.6454 -43.1918 -213.742 64.7504 36.6454 64.7504 22.9326 GPRESSAVG: 811200 -20.1976 -51.8436 33.8893 -33.4159 -208.736 76.0257 30.6797 57.786 21.0311 ENERGY: 811200 2955.5000 12407.8878 6539.6808 281.6095 -120739.5853 1257.4255 0.0000 0.0000 31902.8121 -65394.6696 310.6648 -65173.4513 -65166.3141 310.6870 -1.5613 22.9185 457798.3466 -68.5511 -69.3009 PRESSURE: 811250 53.2227 -38.3302 -88.5506 -38.3302 -114.629 132.6 -88.5506 132.6 12.8763 GPRESSURE: 811250 147.176 126.118 -160.021 82.3228 -133.457 138.905 -116.057 2.52923 22.9763 PRESSAVG: 811250 139.235 -26.4819 -87.5891 -26.4819 44.3429 0.297173 -87.5891 0.297173 31.3351 GPRESSAVG: 811250 142.373 -8.18712 -89.6366 -33.0802 39.1858 2.3419 -79.5285 0.885099 27.128 ENERGY: 811250 2966.6341 12443.1366 6512.2257 277.9775 -120677.5533 1274.3702 0.0000 0.0000 31736.9072 -65466.3018 309.0493 -65240.9059 -65251.1668 310.2854 -16.1766 12.2317 456918.7811 71.6376 69.5621 PRESSURE: 811300 40.2283 51.1891 11.83 51.1891 27.2949 -274.046 11.83 -274.046 13.0592 GPRESSURE: 811300 84.7258 43.6873 28.4429 30.2849 25.5556 -175.69 109.718 -404.081 73.0006 PRESSAVG: 811300 62.1191 -31.0953 -87.9885 -31.0953 -40.3747 27.6791 -87.9885 27.6791 29.9923 GPRESSAVG: 811300 53.4912 -36.6899 -83.8851 -25.4267 -43.7186 23.2354 -91.7412 19.5865 32.3761 ENERGY: 811300 2859.2704 12430.0977 6500.1100 279.8062 -120319.9632 1133.8252 0.0000 0.0000 31683.1405 -65433.7133 308.5257 -65211.6265 -65214.4389 310.2591 26.8608 61.0940 458217.6651 17.2456 14.0496 PRESSURE: 811350 44.6313 347.844 108.625 347.844 420.565 182.098 108.625 182.098 455.518 GPRESSURE: 811350 226.532 267.084 112.698 234.454 314.184 145.483 51.3404 -7.90148 427.572 PRESSAVG: 811350 -144.636 -33.5446 -43.1519 -33.5446 -15.4923 64.1164 -43.1519 64.1164 -47.1524 GPRESSAVG: 811350 -138.019 -37.8661 -37.7111 -29.0702 -14.1513 64.9425 -46.1539 65.4045 -49.8084 ENERGY: 811350 2892.1107 12428.8391 6513.3747 268.5748 -120771.8842 1375.4239 0.0000 0.0000 31983.0473 -65310.5138 311.4461 -65091.2542 -65084.5173 309.9355 306.9046 322.7626 458153.6704 -69.0935 -67.3263 PRESSURE: 811400 -466.257 -60.2492 -62.5713 -60.2492 -643.184 257.16 -62.5713 257.16 206.281 GPRESSURE: 811400 -482.056 -33.2364 -115.39 -189.007 -537.526 345.704 -45.132 70.3082 212.852 PRESSAVG: 811400 102.075 51.3728 -8.79351 51.3728 -29.5403 123.679 -8.79351 123.679 -21.759 GPRESSAVG: 811400 104.809 52.6906 -14.1074 48.1407 -33.4763 129.795 -2.53746 115.612 -28.7501 ENERGY: 811400 2864.8604 12504.6502 6529.0422 255.6227 -120524.1177 1073.4734 0.0000 0.0000 31803.0514 -65493.4174 309.6934 -65270.6925 -65278.1962 309.8147 -301.0532 -268.9099 458102.8479 16.9253 14.1943 PRESSURE: 811450 248.459 -365.313 -158.716 -365.313 -194.566 76.7423 -158.716 76.7423 85.8451 GPRESSURE: 811450 301.08 -311.787 -163.597 -272.389 -173.772 102.654 -234.042 72.9143 96.9784 PRESSAVG: 811450 -105.999 -46.0844 -81.3086 -46.0844 -107.328 95.1881 -81.3086 95.1881 -27.1988 GPRESSAVG: 811450 -114.753 -37.4868 -76.564 -47.8737 -98.3663 107.217 -90.7067 100.858 -25.2634 ENERGY: 811450 2916.0941 12250.5635 6564.2561 262.5731 -120509.2031 1207.7146 0.0000 0.0000 31767.5943 -65540.4075 309.3481 -65319.1846 -65321.8858 308.9366 46.5794 74.7621 458617.7565 -80.1751 -79.4609 PRESSURE: 811500 -289.588 -270.347 -228.807 -270.347 -36.5563 -157.239 -228.807 -157.239 -532.29 GPRESSURE: 811500 -255.51 -301.209 -239.006 -152.26 -14.7288 -119.794 -194.541 -183.527 -500.227 PRESSAVG: 811500 -59.6128 16.9025 13.0609 16.9025 -70.5901 30.7056 13.0609 30.7056 -0.272921 GPRESSAVG: 811500 -58.3324 11.1189 6.41073 16.2951 -78.5781 29.2367 22.0951 32.9103 2.90521 TIMING: 811500 CPU: 1715.13, 0.0288209/step Wall: 1715.13, 0.0288209/step, 1.52511 hours remaining, 81464 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 811500 2916.1497 12430.0771 6544.4976 274.8449 -120563.9259 1086.5368 0.0000 0.0000 31624.1702 -65687.6497 307.9514 -65466.8244 -65468.1415 308.9902 -286.1450 -256.8220 459333.6813 -43.4919 -44.6684 PRESSURE: 811550 290.373 160.74 109.672 160.74 308.285 -152.107 109.672 -152.107 -30.5745 GPRESSURE: 811550 359.167 169.678 72.2962 62.5197 230.152 -141.517 -55.2815 -22.7651 20.4222 PRESSAVG: 811550 91.8728 57.0352 30.676 57.0352 6.77546 28.0886 30.676 28.0886 111.733 GPRESSAVG: 811550 93.8008 63.0745 36.4853 56.0651 10.0658 16.0801 19.8023 38.4048 102.717 ENERGY: 811550 2821.7425 12356.4261 6527.3305 264.8553 -121117.7224 1553.1318 0.0000 0.0000 31840.1286 -65754.1076 310.0544 -65535.1393 -65530.2976 308.8644 189.3612 203.2472 458861.4174 70.1271 68.8613 PRESSURE: 811600 -1.4757 -237.255 -394.091 -237.255 -199.58 -1.75005 -394.091 -1.75005 -186.512 GPRESSURE: 811600 29.0926 -135.017 -380.072 -138.353 -165.885 97.4418 -282.159 -51.358 -169.45 PRESSAVG: 811600 98.736 -6.60804 -150.769 -6.60804 8.93153 -20.8033 -150.769 -20.8033 107.365 GPRESSAVG: 811600 94.6078 0.387272 -146.561 -5.31053 7.5827 -10.7502 -155.861 -35.3544 111.539 ENERGY: 811600 2851.1646 12390.8673 6491.7435 267.6907 -120989.8366 1458.9678 0.0000 0.0000 31728.7863 -65800.6165 308.9702 -65586.4175 -65562.8884 309.4568 -129.1892 -102.0809 458767.2731 71.6774 71.2433 PRESSURE: 811650 -60.3731 230.715 -48.804 230.715 148.238 15.824 -48.804 15.824 128.751 GPRESSURE: 811650 -107.595 117.781 52.8799 337.16 131.133 -98.2413 -91.1261 -116.566 223.864 PRESSAVG: 811650 -119.851 -24.6971 -103.438 -24.6971 80.8254 -19.7949 -103.438 -19.7949 130.905 GPRESSAVG: 811650 -120.906 -24.1955 -114.036 -24.2346 82.403 -28.0896 -95.6879 -20.3188 131.461 ENERGY: 811650 2874.5706 12320.1807 6562.4178 248.9842 -120673.9820 1296.4838 0.0000 0.0000 31643.8408 -65727.5041 308.1430 -65512.2019 -65496.6542 308.3078 72.2052 82.4673 459257.8831 30.6262 30.9859 PRESSURE: 811700 -114.532 -223.782 -116.875 -223.782 -394.03 219.067 -116.875 219.067 -74.5486 GPRESSURE: 811700 -84.9445 -313.096 -11.468 -37.0626 -303.231 211.918 -295.318 259.884 -121.063 PRESSAVG: 811700 -73.3368 23.2464 -19.1764 23.2464 -229.221 89.5979 -19.1764 89.5979 23.2643 GPRESSAVG: 811700 -74.2004 20.6936 -16.1196 31.495 -229.209 105.575 -16.6061 91.1035 21.7696 ENERGY: 811700 2929.1926 12397.9367 6539.9341 248.6553 -120515.8214 1253.9510 0.0000 0.0000 31546.5495 -65599.6021 307.1956 -65377.3927 -65391.3808 308.3020 -194.3702 -169.7462 458856.5491 -93.0978 -93.8800 PRESSURE: 811750 -153.186 51.9357 -290.35 51.9357 75.7521 8.11173 -290.35 8.11173 32.9785 GPRESSURE: 811750 -198.557 113.274 -258.447 -150.281 160.068 -56.0589 -241.393 41.0088 92.6411 PRESSAVG: 811750 -90.1435 -21.158 -65.8402 -21.158 -42.694 63.6692 -65.8402 63.6692 -31.1143 GPRESSAVG: 811750 -91.5994 -30.7759 -78.3263 -21.7752 -40.2761 61.4324 -72.0908 73.6539 -28.4008 ENERGY: 811750 2832.5776 12415.6039 6520.7259 262.5310 -120593.7730 1368.4887 0.0000 0.0000 31777.1940 -65416.6519 309.4416 -65199.3147 -65193.7715 308.4500 -14.8184 18.0506 459650.7031 -54.6506 -53.4255 PRESSURE: 811800 225.273 -59.2875 -35.2294 -59.2875 717.887 -58.0316 -35.2294 -58.0316 -400.981 GPRESSURE: 811800 252.373 -24.583 -110.543 -18.3404 779.354 -26.4753 -41.8607 -212.401 -379.068 PRESSAVG: 811800 272.256 -17.9126 -104.863 -17.9126 148.777 -68.324 -104.863 -68.324 -8.99362 GPRESSAVG: 811800 274.465 -8.38426 -103.418 -24.935 147.625 -74.6557 -101.898 -68.9761 -6.41096 ENERGY: 811800 2913.3952 12375.8813 6569.3548 258.9401 -120686.3137 1467.4746 0.0000 0.0000 31810.5973 -65290.6704 309.7668 -65066.6232 -65080.5577 309.9963 180.7262 217.5530 459322.0391 137.3463 138.5594 PRESSURE: 811850 -196.871 -222.513 91.3606 -222.513 346.198 145.752 91.3606 145.752 134.106 GPRESSURE: 811850 -38.6317 -211.525 22.6835 -301.563 368.304 151.617 49.5925 68.4778 36.6427 PRESSAVG: 811850 200.491 76.4208 -10.4464 76.4208 235.858 5.28903 -10.4464 5.28903 11.7295 GPRESSAVG: 811850 205.165 83.2481 -3.37859 79.2129 227.229 16.1146 -15.8224 1.63762 12.2009 ENERGY: 811850 2811.9034 12411.1773 6534.1098 273.7694 -120332.1747 1122.3531 0.0000 0.0000 31799.3088 -65379.5529 309.6569 -65159.1183 -65156.7543 309.7096 94.4776 122.1049 458050.5139 149.3595 148.1983 PRESSURE: 811900 284.831 102.667 80.783 102.667 357.468 -126.668 80.783 -126.668 265.161 GPRESSURE: 811900 332.938 156.162 68.2577 78.8215 364.402 -3.45397 -18.97 -220.688 241.163 PRESSAVG: 811900 205.994 56.1625 -99.6641 56.1625 35.6397 26.4456 -99.6641 26.4456 75.7792 GPRESSAVG: 811900 216.121 56.5132 -94.1497 60.6997 26.3969 15.3918 -92.5556 20.5376 77.8925 ENERGY: 811900 2840.6740 12417.8331 6540.9671 255.9451 -120559.1202 1328.0087 0.0000 0.0000 31964.6482 -65211.0439 311.2670 -64992.9645 -64981.3219 310.8862 302.4868 312.8345 458004.1578 105.8042 106.8035 PRESSURE: 811950 130.565 -184.422 -17.2742 -184.422 -24.5174 29.5075 -17.2742 29.5075 22.6114 GPRESSURE: 811950 60.117 -94.2279 -3.14149 -214.642 118.506 95.2991 -29.5899 157.545 77.1517 PRESSAVG: 811950 62.2495 -20.3551 -13.1654 -20.3551 212.21 -56.8037 -13.1654 -56.8037 -14.0022 GPRESSAVG: 811950 49.7945 -16.5477 -17.0798 -29.3065 223.834 -53.3369 -14.9919 -46.0061 -11.7313 ENERGY: 811950 2871.9126 12590.5701 6587.7145 283.9125 -120697.1179 1395.5044 0.0000 0.0000 31691.1024 -65276.4012 308.6032 -65056.0677 -65054.5535 310.8803 42.8863 85.2582 458665.2825 86.8193 87.2990 WRITING COORDINATES TO DCD FILE AT STEP 812000 WRITING COORDINATES TO RESTART FILE AT STEP 812000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 812000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 812000 -507.396 -133.659 0.349851 -133.659 -617.602 60.5802 0.349851 60.5802 -148.327 GPRESSURE: 812000 -380.633 -45.0907 17.4513 -121.786 -682.149 192.865 -8.11365 -119.279 -95.6287 PRESSAVG: 812000 4.84225 21.2178 -85.929 21.2178 -31.3605 35.0972 -85.929 35.0972 -7.26968 GPRESSAVG: 812000 13.7509 12.5326 -101.63 28.5742 -37.5725 29.4607 -75.6339 34.6854 -12.0127 TIMING: 812000 CPU: 1729.47, 0.0286841/step Wall: 1729.47, 0.0286841/step, 1.51389 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: 812000 2922.1008 12496.9345 6520.4978 267.4384 -120744.8527 1274.8344 0.0000 0.0000 32069.7427 -65193.3040 312.2904 -64974.5855 -64965.8662 311.3845 -424.4415 -386.1368 458464.0519 -11.2626 -11.9448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 812000 PRESSURE: 812050 229.001 241.968 -92.0901 241.968 425.907 51.5275 -92.0901 51.5275 132.138 GPRESSURE: 812050 164.286 238.457 -48.7513 194.73 469.459 -23.3547 -38.6999 58.5427 179.444 PRESSAVG: 812050 35.8828 21.0166 -71.5055 21.0166 -82.5653 143.082 -71.5055 143.082 108.388 GPRESSAVG: 812050 30.0615 17.4962 -74.5516 25.8907 -84.9714 149.613 -67.9913 145.063 116.395 ENERGY: 812050 2886.5838 12527.3480 6550.8675 266.9901 -120743.3010 1375.9815 0.0000 0.0000 31877.4206 -65258.1095 310.4176 -65032.1037 -65050.4376 311.4763 262.3489 271.0626 458197.6495 20.5685 20.4951 PRESSURE: 812100 210.833 -222.721 -162.558 -222.721 281.779 -123.81 -162.558 -123.81 -377.059 GPRESSURE: 812100 222.424 -211.412 -148.177 -132.559 321.308 -215.945 -85.4083 -69.3232 -423.903 PRESSAVG: 812100 155.905 25.4353 -63.3379 25.4353 95.3862 15.8821 -63.3379 15.8821 -22.9245 GPRESSAVG: 812100 158.907 24.3921 -64.6192 10.2605 100.302 11.3472 -60.4397 28.1128 -25.4326 ENERGY: 812100 2932.4940 12611.8381 6513.9062 266.1007 -120738.8180 1429.4997 0.0000 0.0000 31635.7643 -65349.2151 308.0643 -65125.7683 -65135.5314 309.9299 38.5174 39.9429 458820.0353 76.1221 77.9255 PRESSURE: 812150 -484.601 -184.03 18.858 -184.03 40.643 -65.9431 18.858 -65.9431 -444.918 GPRESSURE: 812150 -435.13 -297.388 -87.7989 -119.196 104.721 -118.675 -107.777 -49.748 -414.012 PRESSAVG: 812150 -77.4558 -102.061 11.3088 -102.061 279.03 -81.8841 11.3088 -81.8841 -86.0871 GPRESSAVG: 812150 -78.6406 -85.7321 16.5488 -91.1684 290.256 -80.1184 5.40379 -82.6728 -93.9231 ENERGY: 812150 2871.4144 12434.4524 6510.3744 269.4375 -120544.8153 1194.8985 0.0000 0.0000 31922.1379 -65342.1002 310.8530 -65121.0002 -65125.1184 310.0593 -296.2920 -248.1400 459031.8090 38.4958 39.2307 PRESSURE: 812200 524.201 336.23 -59.13 336.23 -52.9616 -55.5867 -59.13 -55.5867 693.996 GPRESSURE: 812200 515.496 278.963 -97.8163 379.873 -61.0875 -45.9896 -148.041 -88.5966 735.358 PRESSAVG: 812200 181.654 76.924 3.39826 76.924 11.2988 -82.1722 3.39826 -82.1722 85.2048 GPRESSAVG: 812200 180.09 65.6582 5.72011 70.72 15.1528 -70.961 -0.380617 -93.0047 85.0285 ENERGY: 812200 2917.5494 12463.6497 6513.6031 261.3933 -121047.1462 1646.7498 0.0000 0.0000 31918.4271 -65325.7738 310.8169 -65103.5112 -65104.8047 310.8061 388.4118 396.5889 457917.0749 92.7191 93.4237 PRESSURE: 812250 413.092 -17.1686 -90.9602 -17.1686 26.9573 130.751 -90.9602 130.751 136.917 GPRESSURE: 812250 253.925 74.0254 -33.4303 114.435 195.94 237.691 9.76829 10.237 168.494 PRESSAVG: 812250 64.5631 23.7831 -54.6711 23.7831 15.599 34.5853 -54.6711 34.5853 -129.651 GPRESSAVG: 812250 58.474 18.8784 -59.6193 18.9724 18.5874 34.1134 -62.0586 43.6499 -124.358 ENERGY: 812250 2880.4500 12544.3987 6511.5059 259.3702 -120673.9440 1332.8002 0.0000 0.0000 31730.3463 -65415.0728 308.9854 -65192.9651 -65193.1855 310.7853 192.3220 206.1199 458949.6891 -16.4963 -15.7654 PRESSURE: 812300 239.895 -42.5449 333.659 -42.5449 79.5681 -122.607 333.659 -122.607 -203.632 GPRESSURE: 812300 294.055 -42.1504 398.081 -45.509 32.3466 -237.173 289.544 -44.5663 -100.464 PRESSAVG: 812300 95.7894 -96.3214 -74.9432 -96.3214 53.4135 20.2247 -74.9432 20.2247 -13.7644 GPRESSAVG: 812300 98.9449 -93.8631 -76.7201 -75.7171 51.3156 17.1012 -68.2484 15.1958 -20.143 ENERGY: 812300 2893.6114 12441.1356 6500.4139 277.3192 -121188.0516 1666.7608 0.0000 0.0000 31946.5148 -65462.2958 311.0904 -65236.7395 -65249.3742 311.0125 38.6104 75.3126 457944.8400 45.1462 43.3725 PRESSURE: 812350 180.211 -127.933 -162.551 -127.933 134.796 -101.862 -162.551 -101.862 567.983 GPRESSURE: 812350 209.587 -175.755 -75.8817 -338.803 188.863 -123.913 -136.069 -171.659 575.281 PRESSAVG: 812350 133.406 7.66589 -14.5956 7.66589 138.946 5.75773 -14.5956 5.75773 31.3015 GPRESSAVG: 812350 133.334 0.0401759 -14.4543 -13.5894 133.944 2.74066 -8.13847 4.4327 34.9459 ENERGY: 812350 2871.1261 12471.2712 6553.2125 269.2592 -120999.2690 1453.7168 0.0000 0.0000 31890.6698 -65490.0134 310.5466 -65269.1459 -65264.8340 310.2836 294.3297 324.5769 457819.2880 101.2177 100.7412 LDB: TIME 1747.74 LOAD: AVG 2.66282 MAX 2.7588 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809304 LDB: TIME 1747.74 LOAD: AVG 2.66282 MAX 2.71504 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.809304 PRESSURE: 812400 -601.44 274.112 -38.4487 274.112 -426.097 94.1921 -38.4487 94.1921 -231.357 GPRESSURE: 812400 -562.043 235.839 -68.6132 156.501 -381.901 -26.5689 45.6406 98.8254 -220.325 PRESSAVG: 812400 151.602 9.60336 103.536 9.60336 53.144 -40.4507 103.536 -40.4507 55.9226 GPRESSAVG: 812400 155.727 11.7348 104.051 6.46385 51.9751 -46.9453 104.618 -40.1026 50.5598 ENERGY: 812400 2918.8527 12583.7153 6480.6772 268.7393 -120656.7165 1097.9891 0.0000 0.0000 31786.5784 -65520.1644 309.5329 -65300.9195 -65289.1212 310.4939 -419.6314 -388.0896 458357.6225 86.8894 86.0871 PRESSURE: 812450 -148.325 -246.385 46.096 -246.385 -325.188 -169.867 46.096 -169.867 -958.321 GPRESSURE: 812450 -270.379 -210.794 83.9694 -225.993 -281.279 -65.7245 -2.03152 -38.5012 -812.245 PRESSAVG: 812450 -129.226 -40.4569 18.8714 -40.4569 -99.3604 -86.6526 18.8714 -86.6526 -30.9648 GPRESSAVG: 812450 -129.68 -32.6992 24.1257 -36.4581 -101.406 -84.1854 5.78935 -87.2411 -29.886 ENERGY: 812450 2942.3218 12445.1757 6461.6175 264.2752 -120859.8955 1215.5125 0.0000 0.0000 31936.4086 -65594.5840 310.9920 -65374.0489 -65369.0208 309.1741 -477.2779 -454.6346 458410.6770 -86.5172 -86.9905 PRESSURE: 812500 -198.389 174.328 -220.406 174.328 290.488 -44.6889 -220.406 -44.6889 -125.461 GPRESSURE: 812500 -165.907 98.3107 -161.256 222.707 334.335 40.3634 -224.004 95.6896 -86.5599 PRESSAVG: 812500 98.3289 -79.7433 12.0057 -79.7433 -70.1072 -71.9978 12.0057 -71.9978 6.54968 GPRESSAVG: 812500 89.6518 -83.5477 8.68142 -78.5378 -65.923 -61.323 14.4727 -63.245 10.9034 TIMING: 812500 CPU: 1743.93, 0.0289291/step Wall: 1743.93, 0.0289291/step, 1.5228 hours remaining, 81467 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 812500 2930.7157 12360.5040 6456.8413 263.6488 -121133.9823 1410.1554 0.0000 0.0000 31976.1264 -65735.9908 311.3787 -65515.9241 -65509.1380 310.1394 -11.1205 27.2892 457579.2052 11.5905 11.5441 PRESSURE: 812550 187.636 -41.0414 -19.5641 -41.0414 248.884 118.399 -19.5641 118.399 121.471 GPRESSURE: 812550 273.109 -52.286 -111.803 27.9164 198.872 -31.3303 51.5159 161.014 159.746 PRESSAVG: 812550 12.7122 114.842 -70.9371 114.842 133.713 -66.6844 -70.9371 -66.6844 -3.91732 GPRESSAVG: 812550 29.1753 116.314 -71.7546 105.27 123.999 -76.2345 -66.9284 -64.2563 -3.78227 ENERGY: 812550 2872.9745 12363.7247 6478.1724 258.8167 -121003.7144 1530.6148 0.0000 0.0000 31872.7418 -65626.6695 310.3720 -65407.0803 -65401.5908 310.2707 185.9970 210.5759 458152.9526 47.5027 49.7974 PRESSURE: 812600 104.782 273.273 -111.31 273.273 289.047 111.224 -111.31 111.224 -57.1051 GPRESSURE: 812600 137.623 237.833 -229.301 348.761 335.048 102.67 -14.0911 82.3343 -58.8467 PRESSAVG: 812600 87.9412 2.31831 -4.26399 2.31831 97.158 13.2392 -4.26399 13.2392 -69.8008 GPRESSAVG: 812600 82.5928 -1.83553 -14.7804 16.6152 93.5468 12.3483 -3.2895 11.9122 -59.6638 ENERGY: 812600 2854.3918 12423.8573 6507.9727 264.3721 -121155.5453 1499.0772 0.0000 0.0000 31794.0444 -65811.8299 309.6056 -65590.2671 -65591.1438 309.1451 112.2414 137.9414 458229.2474 38.4328 38.8252 PRESSURE: 812650 27.8427 -19.3989 -125.701 -19.3989 -297.738 7.67543 -125.701 7.67543 32.648 GPRESSURE: 812650 31.8597 48.006 -7.20239 -30.0873 -179.04 -0.467149 -93.5273 66.095 29.2537 PRESSAVG: 812650 38.5689 40.009 -96.2201 40.009 15.7328 -19.945 -96.2201 -19.945 73.8205 GPRESSAVG: 812650 34.5849 45.1614 -99.272 24.7822 27.6264 -22.7476 -90.2739 -22.571 71.7152 ENERGY: 812650 2896.0537 12347.0708 6542.5879 248.6137 -121094.6315 1379.5486 0.0000 0.0000 31763.9024 -65916.8544 309.3121 -65698.7453 -65686.2281 309.0583 -79.0824 -39.3088 456930.0950 42.7074 44.6422 PRESSURE: 812700 367.277 -51.3792 220.161 -51.3792 271.056 -223.675 220.161 -223.675 -146.577 GPRESSURE: 812700 318.177 13.7825 202.529 -100.022 288.603 -184.756 158.835 -247.304 -47.1049 PRESSAVG: 812700 230.303 7.87088 -73.4517 7.87088 20.9916 0.933257 -73.4517 0.933257 36.5922 GPRESSAVG: 812700 231.056 13.5331 -65.384 13.7241 20.8897 4.42966 -76.1636 16.6031 36.9346 ENERGY: 812700 2878.2584 12508.5482 6508.5929 260.9873 -121107.3038 1363.1229 0.0000 0.0000 31732.3622 -65855.4318 309.0050 -65635.8670 -65632.2464 308.9258 163.9184 186.5584 457409.9724 95.9624 96.2933 PRESSURE: 812750 180.405 -16.7103 -131.783 -16.7103 49.8885 107.119 -131.783 107.119 37.9081 GPRESSURE: 812750 210.906 -65.6851 -291.553 -69.2369 121.692 9.2256 -196.895 126.764 22.1613 PRESSAVG: 812750 103.936 31.7624 -111.426 31.7624 185.637 7.64958 -111.426 7.64958 -45.5991 GPRESSAVG: 812750 103.17 39.3479 -121.2 32.0208 181.276 -2.36534 -113.913 0.942523 -41.7556 ENERGY: 812750 2985.4044 12385.0144 6544.3993 271.4740 -121091.6848 1442.3682 0.0000 0.0000 31603.2990 -65859.7254 307.7482 -65639.4809 -65638.2308 309.1125 89.4006 118.2531 458036.3769 81.3247 80.8966 PRESSURE: 812800 6.84181 10.8813 397.497 10.8813 806.053 -68.0557 397.497 -68.0557 171.064 GPRESSURE: 812800 110.118 55.4672 530.071 90.5339 768.884 -97.2469 269.693 -51.2406 177.311 PRESSAVG: 812800 109.903 22.9556 -43.5956 22.9556 56.1376 38.0663 -43.5956 38.0663 -23.318 GPRESSAVG: 812800 111.401 15.0394 -33.4437 32.6256 53.6395 42.4187 -47.7764 45.0567 -22.1584 ENERGY: 812800 2845.8647 12412.5198 6508.0366 265.4093 -121177.9696 1592.1862 0.0000 0.0000 31773.7795 -65780.1736 309.4083 -65561.1302 -65555.3418 309.3287 327.9865 352.1042 457592.3292 47.5742 47.6274 PRESSURE: 812850 -175.385 -465.796 -37.1116 -465.796 -169.172 80.7023 -37.1116 80.7023 -369.414 GPRESSURE: 812850 -140.262 -346.914 -79.1686 -472.348 -97.7017 11.1442 -76.7911 64.6579 -408.921 PRESSAVG: 812850 -26.8026 102.345 13.2023 102.345 -90.954 54.4301 13.2023 54.4301 27.8209 GPRESSAVG: 812850 -29.4492 112.743 8.13222 89.5249 -87.8336 66.5815 13.8335 33.2735 24.7744 ENERGY: 812850 2951.7769 12488.4322 6526.9256 240.1425 -121054.7049 1341.9403 0.0000 0.0000 31673.2442 -65832.2432 308.4293 -65606.4043 -65626.3370 309.6235 -237.9905 -215.6283 458686.3105 -29.9786 -30.8361 PRESSURE: 812900 384.81 -106.582 -56.9551 -106.582 156.992 -44.8711 -56.9551 -44.8711 -178.888 GPRESSURE: 812900 402.634 -190.8 -96.9762 -108.908 254.96 -41.502 16.8052 11.5041 -241.386 PRESSAVG: 812900 152.983 86.1201 -58.6452 86.1201 139.619 -46.6409 -58.6452 -46.6409 -13.0788 GPRESSAVG: 812900 149.115 88.3828 -56.211 78.5458 142.632 -55.5654 -46.4737 -28.2833 -11.922 ENERGY: 812900 2907.5277 12318.1444 6478.5106 272.1528 -121187.7186 1569.6603 0.0000 0.0000 31631.7825 -66009.9403 308.0256 -65790.4398 -65783.6181 308.6856 120.9711 138.7363 458615.0092 93.1744 93.2750 PRESSURE: 812950 -52.124 -14.8424 165.589 -14.8424 254.408 302.962 165.589 302.962 223.216 GPRESSURE: 812950 8.61975 -118.772 77.2053 32.9987 194.623 187.188 8.72971 279.537 257.936 PRESSAVG: 812950 -33.0666 58.6233 5.44389 58.6233 59.9896 74.5342 5.44389 74.5342 -50.9933 GPRESSAVG: 812950 -18.0668 46.9798 1.69823 60.241 53.9155 83.5472 -3.49595 63.1841 -59.8202 ENERGY: 812950 2867.6695 12343.4993 6536.5356 270.4148 -121091.7602 1359.9794 0.0000 0.0000 31614.6269 -66099.0346 307.8585 -65884.8166 -65863.1747 308.4926 141.8333 153.7262 457985.9404 -8.0234 -7.9905 WRITING COORDINATES TO DCD FILE AT STEP 813000 WRITING COORDINATES TO RESTART FILE AT STEP 813000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 813000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 813000 36.3735 -155.552 -137.364 -155.552 50.2002 -92.9509 -137.364 -92.9509 48.6174 GPRESSURE: 813000 45.3276 -159.284 -65.5297 -257.494 56.4126 -45.8563 -20.0223 -5.99544 107.881 PRESSAVG: 813000 -67.7172 11.5158 -3.01853 11.5158 14.4639 -80.0437 -3.01853 -80.0437 -41.3857 GPRESSAVG: 813000 -75.0379 11.5084 -2.74991 7.28537 15.7658 -74.6862 -7.26477 -83.2186 -37.0998 TIMING: 813000 CPU: 1758.35, 0.0288396/step Wall: 1758.35, 0.0288396/step, 1.51408 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: 813000 2919.8280 12286.6779 6480.9111 260.0870 -120880.4698 1522.7076 0.0000 0.0000 31495.0496 -65915.2086 306.6941 -65694.6182 -65699.6354 308.1766 45.0637 69.8736 458352.2391 -31.5463 -32.1240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 813000 PRESSURE: 813050 -633.738 188.536 -55.1773 188.536 -5.31331 -123.544 -55.1773 -123.544 -78.759 GPRESSURE: 813050 -547.637 119.983 -189.799 142 -46.2026 -192.232 -146.294 95.3874 -95.0162 PRESSAVG: 813050 49.2907 4.04023 -0.854464 4.04023 -65.1076 -14.0557 -0.854464 -14.0557 -14.9614 GPRESSAVG: 813050 52.186 4.73483 0.0466829 -3.46281 -62.6017 -31.1114 -7.06158 1.26242 -19.4798 ENERGY: 813050 2887.2899 12306.3382 6499.5192 255.8437 -120819.9728 1261.9066 0.0000 0.0000 31741.3806 -65867.6946 309.0928 -65644.9208 -65657.7412 308.2444 -239.2702 -229.6186 459100.8415 -10.2594 -9.9651 PRESSURE: 813100 330.721 -58.843 94.3455 -58.843 -235.726 14.9724 94.3455 14.9724 -183.219 GPRESSURE: 813100 285.3 -65.7699 57.2576 -6.07028 -137.467 35.6468 121.323 -92.352 -108.965 PRESSAVG: 813100 -62.5626 136.411 -22.9524 136.411 167.907 -24.0276 -22.9524 -24.0276 25.5382 GPRESSAVG: 813100 -64.1763 133.414 -28.7383 145.099 166.869 -14.5842 -31.5936 -31.2926 25.6775 ENERGY: 813100 2883.6871 12378.0306 6491.7711 266.7343 -120976.9968 1426.5379 0.0000 0.0000 31701.2174 -65829.0183 308.7017 -65607.3568 -65615.9042 309.0935 -29.4081 12.9559 459027.6725 43.6275 42.7900 PRESSURE: 813150 420.58 -98.5538 4.02329 -98.5538 288.306 -207.133 4.02329 -207.133 -508.125 GPRESSURE: 813150 427.375 -159.246 19.1992 -115.401 270.796 -395.813 100.874 -5.66869 -418.36 PRESSAVG: 813150 -46.8093 114.245 -43.9312 114.245 -1.36316 88.6241 -43.9312 88.6241 9.26362 GPRESSAVG: 813150 -46.4228 111.926 -30.345 123.87 -2.12576 91.4239 -38.922 89.8774 11.2611 ENERGY: 813150 2847.4505 12413.8462 6484.0355 279.8491 -120758.6417 1363.1250 0.0000 0.0000 31698.6173 -65671.7179 308.6764 -65455.9777 -65442.0331 309.4216 66.9202 93.2704 459241.0680 -12.9696 -12.4291 PRESSURE: 813200 -8.63697 435.681 -456.138 435.681 -142.96 -305.833 -456.138 -305.833 -380.455 GPRESSURE: 813200 -32.1597 339.524 -376.614 357.248 -62.8454 -238.553 -407.524 -173.888 -358.427 PRESSAVG: 813200 -18.453 -0.205511 -10.3719 -0.205511 155.983 0.38347 -10.3719 0.38347 -159.262 GPRESSAVG: 813200 -14.9139 -17.7028 -11.6661 -3.76456 156.029 -2.85918 -4.91081 -0.544647 -157.613 ENERGY: 813200 2878.8215 12409.0975 6502.6586 263.7176 -120668.6149 1251.9704 0.0000 0.0000 31799.5341 -65562.8152 309.6591 -65348.2872 -65329.8287 309.0381 -177.3509 -151.1442 459668.2028 -7.2442 -5.4993 PRESSURE: 813250 34.2652 202.995 90.6358 202.995 159.575 -67.7423 90.6358 -67.7423 239.061 GPRESSURE: 813250 53.8348 220.636 6.95168 144.278 213.695 -108.014 129.27 47.1444 227.154 PRESSAVG: 813250 90.7878 75.6062 -0.372681 75.6062 -36.8038 -36.6036 -0.372681 -36.6036 -46.0109 GPRESSAVG: 813250 95.1374 100.637 4.60089 68.984 -37.5613 -35.0456 -6.30177 -25.6728 -49.041 ENERGY: 813250 2858.8049 12404.3689 6502.8613 264.9352 -120804.4532 1394.0925 0.0000 0.0000 31831.2855 -65548.1049 309.9683 -65324.8310 -65336.7238 310.3082 144.3005 164.8945 458450.5733 2.6577 2.8451 PRESSURE: 813300 39.2193 -141.778 -56.0318 -141.778 -261.606 -235.267 -56.0318 -235.267 138.444 GPRESSURE: 813300 32.7509 -122.591 -114.717 -108.323 -232.973 -311.384 -189.327 -191.925 223.033 PRESSAVG: 813300 -25.1464 52.5316 -19.9594 52.5316 -109.983 -31.129 -19.9594 -31.129 5.21771 GPRESSAVG: 813300 -25.7937 36.7328 -28.7083 55.9746 -111.302 -30.2942 -12.959 -31.2313 14.7162 ENERGY: 813300 2904.6091 12320.3884 6512.2677 271.9559 -120695.5490 1311.9356 0.0000 0.0000 31815.5697 -65558.8225 309.8153 -65339.1138 -65338.2680 310.3088 -27.9811 7.6037 457958.0285 -43.3038 -40.7931 PRESSURE: 813350 188.403 59.7882 137.068 59.7882 -348.931 401.224 137.068 401.224 -347.226 GPRESSURE: 813350 151.079 118.822 79.9277 -136.927 -284.674 332.691 187.082 513.363 -301.328 PRESSAVG: 813350 -13.6309 4.55542 38.2396 4.55542 -29.7779 82.8651 38.2396 82.8651 -1.68957 GPRESSAVG: 813350 -18.2199 17.7104 46.9784 0.738024 -24.2468 77.7996 26.7529 86.3221 -5.62843 ENERGY: 813350 2849.5105 12388.9796 6550.0440 268.3693 -121173.5203 1474.3333 0.0000 0.0000 31859.7493 -65782.5343 310.2455 -65565.3841 -65552.5130 310.1086 -169.2512 -144.9743 458306.8562 -15.0328 -16.0317 PRESSURE: 813400 140.233 -58.0107 -24.8377 -58.0107 -93.282 158.837 -24.8377 158.837 113.959 GPRESSURE: 813400 212.993 -54.6637 -62.2565 -39.9342 -224.737 -68.3745 -40.2461 72.2888 205.132 PRESSAVG: 813400 -33.0415 42.8801 89.6191 42.8801 190.291 -73.098 89.6191 -73.098 -7.99237 GPRESSAVG: 813400 -22.7195 27.6139 88.8798 37.1999 177.836 -77.3241 97.2185 -83.2542 -10.779 ENERGY: 813400 2881.0792 12269.2995 6519.8362 256.7431 -120743.9993 1227.9412 0.0000 0.0000 31817.1798 -65771.9203 309.8309 -65552.3378 -65552.3871 309.4950 53.6370 64.4625 457974.1959 49.7525 48.1126 PRESSURE: 813450 439.686 95.6854 72.8476 95.6854 359.431 -82.2961 72.8476 -82.2961 999.185 GPRESSURE: 813450 350.794 77.1833 -0.17117 141.621 450.513 -43.718 102.682 35.1398 1083.04 PRESSAVG: 813450 88.0799 -6.15056 119.353 -6.15056 -75.1956 -2.27094 119.353 -2.27094 12.9518 GPRESSAVG: 813450 82.0797 7.72986 115.106 -0.0179217 -68.9505 0.149562 119.582 12.2052 7.22465 ENERGY: 813450 2810.3046 12434.5897 6497.0218 272.5347 -121032.6349 1575.8605 0.0000 0.0000 31796.1478 -65646.1757 309.6261 -65427.3778 -65426.7365 309.4952 599.4341 628.1151 457184.3412 8.6120 6.7846 PRESSURE: 813500 102.017 269.397 133.838 269.397 2.85224 77.6316 133.838 77.6316 -282.664 GPRESSURE: 813500 176.526 82.7479 104.357 229.312 2.20441 89.6495 141.693 176.437 -225.661 PRESSAVG: 813500 52.7404 191.18 85.6816 191.18 51.2567 41.5656 85.6816 41.5656 79.2528 GPRESSAVG: 813500 53.3519 188.606 89.5753 173.566 53.2983 51.8331 81.493 38.1568 81.7061 TIMING: 813500 CPU: 1772.83, 0.0289476/step Wall: 1772.83, 0.0289476/step, 1.51573 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: 813500 2854.5509 12270.3635 6572.8125 273.4791 -120829.2292 1242.7672 0.0000 0.0000 31984.2650 -65630.9911 311.4580 -65407.2436 -65422.3307 309.8335 -59.2649 -15.6435 457976.0060 61.0833 62.7854 PRESSURE: 813550 68.7129 143.607 112.709 143.607 149.372 -145.443 112.709 -145.443 73.5428 GPRESSURE: 813550 181.407 294.633 87.2243 242.422 146.3 -244.734 147.769 80.4472 37.4486 PRESSAVG: 813550 -28.1665 128.742 -13.7878 128.742 107.12 -89.5418 -13.7878 -89.5418 -20.3928 GPRESSAVG: 813550 -23.2026 125.478 -18.9615 137.173 100.149 -97.7021 -9.33577 -92.7995 -20.9506 ENERGY: 813550 2872.4697 12457.9557 6550.7038 262.1426 -121217.6499 1669.2253 0.0000 0.0000 31834.9566 -65570.1962 310.0040 -65349.6561 -65353.1473 309.6734 97.2094 121.7186 457324.1912 19.5201 18.6653 PRESSURE: 813600 -114.152 -186.419 35.2818 -186.419 99.3951 -83.8204 35.2818 -83.8204 -46.2777 GPRESSURE: 813600 -147.382 -252.356 -42.5309 -226.707 77.7297 -38.6365 -121.223 -147.532 22.931 PRESSAVG: 813600 -42.8674 29.3833 18.8148 29.3833 240.52 -20.5481 18.8148 -20.5481 135.309 GPRESSAVG: 813600 -40.6909 22.385 24.0415 26.3995 244.148 -13.9745 3.10415 -22.2433 133.146 ENERGY: 813600 2814.8011 12450.8044 6480.2334 255.0918 -120603.6581 1364.2463 0.0000 0.0000 31810.4577 -65428.0233 309.7655 -65209.3894 -65202.7069 309.8219 -20.3449 -15.5736 458245.9927 110.9873 112.2010 PRESSURE: 813650 368.292 172.983 -85.3607 172.983 28.8538 321.104 -85.3607 321.104 186.319 GPRESSURE: 813650 399.448 149.674 -65.7133 186.928 67.6216 261.902 -56.6539 161.34 228.657 PRESSAVG: 813650 180.659 151.172 -123.575 151.172 86.7976 -83.4393 -123.575 -83.4393 36.5578 GPRESSAVG: 813650 177.044 154.489 -126.239 145.579 85.5804 -96.9053 -109.449 -84.1711 44.4551 ENERGY: 813650 2860.4965 12332.5804 6535.5444 278.8277 -120681.4546 1266.3801 0.0000 0.0000 32064.0439 -65343.5816 312.2349 -65124.0622 -65115.4283 310.8469 194.4882 231.9088 458092.0833 101.3380 102.3597 PRESSURE: 813700 395.811 29.2633 -137.984 29.2633 434.711 106.011 -137.984 106.011 19.1856 GPRESSURE: 813700 464.58 105.836 -180.538 75.4519 407.722 29.3126 -83.1143 -166.366 38.5193 PRESSAVG: 813700 7.8244 224.027 -91.8173 224.027 153.187 18.49 -91.8173 18.49 32.2999 GPRESSAVG: 813700 11.7161 218.243 -103.154 232.446 154.263 20.3924 -87.6601 25.4547 28.5232 ENERGY: 813700 2897.6275 12502.0201 6497.1535 264.9378 -120505.4774 1339.0612 0.0000 0.0000 31631.2855 -65373.3918 308.0207 -65150.3054 -65154.0721 310.2039 283.2356 303.6070 457805.1185 64.4371 64.8339 PRESSURE: 813750 174.783 217.548 -226.811 217.548 118.964 20.6775 -226.811 20.6775 -215.483 GPRESSURE: 813750 192.324 24.3501 -277.493 113.669 107.371 -14.7195 -60.0078 56.0374 -181.419 PRESSAVG: 813750 114.865 74.76 37.1434 74.76 -18.4084 -34.4356 37.1434 -34.4356 -55.32 GPRESSAVG: 813750 119.764 70.4861 36.4293 69.9259 -21.9299 -33.851 33.1088 -44.2138 -60.1074 ENERGY: 813750 2989.5631 12413.8521 6580.9174 263.7899 -120801.2648 1395.3476 0.0000 0.0000 31760.3771 -65397.4176 309.2778 -65174.2841 -65177.0312 309.9112 26.0878 39.4253 458179.8940 13.7121 12.5755 PRESSURE: 813800 193.631 -92.8018 32.1619 -92.8018 164.492 258.67 32.1619 258.67 -10.4758 GPRESSURE: 813800 109.635 -108.935 -76.7604 -5.91843 263.709 274.016 114.705 156.094 33.4402 PRESSAVG: 813800 107.402 146.999 -147.872 146.999 11.5162 -31.8718 -147.872 -31.8718 -28.3931 GPRESSAVG: 813800 109.958 162.111 -133.6 142.733 12.7589 -27.4917 -154.681 -26.8469 -34.181 ENERGY: 813800 2844.7493 12455.0955 6490.4041 272.3310 -120402.7958 1255.4432 0.0000 0.0000 31792.9003 -65291.8723 309.5945 -65069.3130 -65073.4413 311.3627 115.8822 135.5947 459092.9135 30.1752 29.5120 PRESSURE: 813850 249.38 -127.734 -171.958 -127.734 -110.581 380.223 -171.958 380.223 -157.559 GPRESSURE: 813850 188.712 -70.8142 -96.8537 -324.303 -87.926 190.089 -271.628 305.956 -59.3354 PRESSAVG: 813850 61.7314 14.0392 -16.9002 14.0392 76.2178 24.0319 -16.9002 24.0319 76.9453 GPRESSAVG: 813850 56.4326 2.96348 -19.6622 15.7092 71.1565 12.6178 -14.7464 28.7804 80.59 ENERGY: 813850 2948.0754 12438.4772 6505.6347 250.6510 -120595.0146 1258.2675 0.0000 0.0000 31728.6680 -65465.2408 308.9690 -65244.7689 -65241.3752 309.8742 -6.2534 13.8169 458843.8177 71.6315 69.3930 PRESSURE: 813900 155.7 -20.4644 234.108 -20.4644 350.408 17.8594 234.108 17.8594 -391.257 GPRESSURE: 813900 59.5287 -142.163 230.885 37.8201 467.713 32.3435 137.904 65.1873 -335.752 PRESSAVG: 813900 124.663 104.81 -100.351 104.81 107.989 96.0665 -100.351 96.0665 67.7436 GPRESSAVG: 813900 123.439 106.052 -108.93 96.258 108.927 105.103 -102.318 80.3523 70.1903 ENERGY: 813900 2859.1761 12437.0575 6501.1940 260.4346 -120773.6899 1323.4765 0.0000 0.0000 31901.2810 -65491.0702 310.6499 -65265.4808 -65286.5622 309.4983 38.2836 63.8302 458855.8850 100.1317 100.8522 PRESSURE: 813950 -242.15 185.232 -119.131 185.232 -70.8422 -211.571 -119.131 -211.571 -524.475 GPRESSURE: 813950 -237.873 10.8383 -82.8824 154.626 -48.4585 -142.073 -84.4056 -190.583 -450.761 PRESSAVG: 813950 133.367 -37.1616 114.022 -37.1616 116.459 7.91977 114.022 7.91977 -38.7571 GPRESSAVG: 813950 131.291 -35.197 130.256 -32.7198 110.785 8.9181 109.867 14.6319 -33.0163 ENERGY: 813950 2901.0651 12514.3263 6534.0360 270.6576 -120715.7845 1289.0770 0.0000 0.0000 31668.0226 -65538.6000 308.3785 -65316.3617 -65323.1352 309.7141 -279.1555 -245.6974 458552.6305 70.3564 69.6864 WRITING COORDINATES TO DCD FILE AT STEP 814000 WRITING COORDINATES TO RESTART FILE AT STEP 814000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 814000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 814000 379.212 28.1847 161.903 28.1847 -114.817 -56.5494 161.903 -56.5494 915.395 GPRESSURE: 814000 309.774 218.733 187.008 -43.2179 0.45774 -28.8321 137.484 -79.1477 885.105 PRESSAVG: 814000 174.864 49.3975 -25.8536 49.3975 63.1837 -53.6981 -25.8536 -53.6981 23.5384 GPRESSAVG: 814000 173.375 50.7307 -33.1355 56.6827 66.8981 -51.4118 -12.4376 -51.2121 27.0969 TIMING: 814000 CPU: 1787.2, 0.0287398/step Wall: 1787.2, 0.0287398/step, 1.50086 hours remaining, 81616 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 814000 2890.5456 12364.0922 6519.4258 255.3912 -120909.5805 1433.6295 0.0000 0.0000 31797.1955 -65649.3009 309.6363 -65426.3559 -65435.1296 309.3127 393.2633 398.4454 458025.7794 87.1954 89.1235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 814000 PRESSURE: 814050 477.667 240.252 -256.406 240.252 522.182 252.831 -256.406 252.831 -77.774 GPRESSURE: 814050 465.6 286.555 -248.552 225.753 493.573 246.278 -294.882 242.16 0.314884 PRESSAVG: 814050 73.4194 25.9461 50.1257 25.9461 21.4828 83.926 50.1257 83.926 69.8988 GPRESSAVG: 814050 72.6887 31.2336 47.8961 22.1191 19.089 80.0263 43.2123 87.3255 69.9865 ENERGY: 814050 2850.7357 12445.2245 6507.7188 245.8255 -120590.9194 1266.6925 0.0000 0.0000 31693.8131 -65580.9094 308.6296 -65362.6273 -65357.6160 309.1633 307.3586 319.8293 458959.1588 54.9337 53.9214 PRESSURE: 814100 404.285 188.995 -32.9131 188.995 -359.21 207.644 -32.9131 207.644 -430.752 GPRESSURE: 814100 459.462 211.934 -51.9056 -10.4409 -205.756 134.576 -136.659 163.043 -501.247 PRESSAVG: 814100 353.29 -4.57248 -118.726 -4.57248 18.63 67.3722 -118.726 67.3722 0.759672 GPRESSAVG: 814100 360.138 -8.56503 -115.74 10.6997 16.9111 66.7093 -121.136 61.2349 1.7329 ENERGY: 814100 2924.2621 12471.4405 6446.5708 241.8487 -120645.2822 1165.0576 0.0000 0.0000 31775.1182 -65620.9843 309.4213 -65402.9605 -65395.8774 309.4843 -128.5592 -82.5135 459464.9583 124.2265 126.2606 PRESSURE: 814150 -247.707 -107.259 -6.84721 -107.259 -160.867 302.909 -6.84721 302.909 -54.908 GPRESSURE: 814150 -127.456 -136.523 -15.6476 -74.3582 -218.659 178.293 71.231 69.4747 -75.6588 PRESSAVG: 814150 78.5906 -54.3456 -71.4142 -54.3456 -121.129 31.1343 -71.4142 31.1343 -52.3942 GPRESSAVG: 814150 81.5702 -48.5651 -82.8761 -59.9093 -122.275 33.6343 -55.9681 32.3744 -56.6013 ENERGY: 814150 2913.0406 12336.6078 6567.6083 265.5331 -120676.8676 1185.5382 0.0000 0.0000 31922.8795 -65485.6603 310.8602 -65264.0967 -65269.8455 309.9461 -154.4940 -140.5911 459609.7598 -31.6443 -32.4353 PRESSURE: 814200 243.533 8.51814 4.86874 8.51814 122.132 197.854 4.86874 197.854 -204.39 GPRESSURE: 814200 242.273 -52.2221 -45.8049 4.65175 126.207 164.014 -57.905 6.23445 -99.0955 PRESSAVG: 814200 -51.9248 -37.4422 -42.3715 -37.4422 62.3948 63.5714 -42.3715 63.5714 -87.0986 GPRESSAVG: 814200 -63.0287 -44.4647 -39.0058 -35.2195 61.9241 58.9164 -54.813 68.7326 -73.3063 ENERGY: 814200 2814.8097 12477.7679 6540.1029 250.4512 -120736.7151 1398.5153 0.0000 0.0000 31791.9148 -65463.1531 309.5849 -65241.2445 -65248.8815 309.6789 53.7584 89.7948 459355.4559 -25.5429 -24.8036 PRESSURE: 814250 257.657 -80.7171 267.48 -80.7171 175.915 122.73 267.48 122.73 -33.7049 GPRESSURE: 814250 304.099 -87.852 311.643 -86.5242 133.12 276.208 362.917 173.97 40.7264 PRESSAVG: 814250 -68.5744 9.16325 -37.5405 9.16325 20.1336 103.32 -37.5405 103.32 61.1412 GPRESSAVG: 814250 -60.5584 7.56511 -29.5406 6.8122 18.8537 105.438 -27.8965 102.541 54.5308 ENERGY: 814250 2895.2980 12522.6842 6528.6471 259.3837 -120890.5528 1433.9619 0.0000 0.0000 31809.9735 -65440.6045 309.7608 -65218.8480 -65224.3269 310.0524 133.2890 159.3153 458972.3722 4.2335 4.2753 PRESSURE: 814300 -526.07 -8.86413 61.7335 -8.86413 453.351 263.804 61.7335 263.804 -207.235 GPRESSURE: 814300 -390.231 -113.186 75.6724 33.8379 417.746 237.177 115.417 347.846 -253.208 PRESSAVG: 814300 74.03 31.9111 -40.1732 31.9111 128.201 169.416 -40.1732 169.416 -21.6776 GPRESSAVG: 814300 68.6093 32.6683 -45.3183 37.8575 135.749 164.599 -46.5226 165.587 -24.0095 ENERGY: 814300 2899.6714 12367.7783 6571.5745 254.8523 -120930.2970 1547.9055 0.0000 0.0000 31896.9054 -65391.6097 310.6073 -65172.5109 -65165.7348 309.8797 -93.3179 -75.2311 458447.5164 60.1844 60.1163 PRESSURE: 814350 -371.809 23.3736 62.2204 23.3736 -485.954 -86.175 62.2204 -86.175 -490.121 GPRESSURE: 814350 -363.86 119.574 128.468 21.7206 -461.169 1.1319 134.593 -109.012 -457.285 PRESSAVG: 814350 -27.4162 -48.7044 36.4839 -48.7044 -17.5184 6.63978 36.4839 6.63978 -43.1061 GPRESSAVG: 814350 -19.7957 -43.8792 42.9975 -47.1923 -27.9278 13.5357 48.3812 18.3213 -40.0587 ENERGY: 814350 2897.6893 12560.0563 6576.4540 247.2346 -120490.1150 1108.8793 0.0000 0.0000 31698.0540 -65401.7476 308.6709 -65176.4281 -65193.0954 310.4965 -449.2949 -427.4380 458111.9403 -29.3469 -29.2607 PRESSURE: 814400 87.1244 -47.8435 212.977 -47.8435 444.73 -186.576 212.977 -186.576 -196.119 GPRESSURE: 814400 228.396 -45.3176 79.0265 -218.399 415.959 -169.511 184.305 21.113 -204.373 PRESSAVG: 814400 140.189 -78.3788 83.6832 -78.3788 82.1647 34.6083 83.6832 34.6083 -9.59093 GPRESSAVG: 814400 132.908 -84.4511 69.179 -89.7004 89.4571 25.7587 81.8672 36.7507 -7.11434 ENERGY: 814400 2881.7898 12356.9522 6595.2054 250.6039 -120721.0863 1392.0478 0.0000 0.0000 31766.1152 -65478.3720 309.3337 -65259.2838 -65250.7336 310.1538 111.9116 146.6608 458464.0809 70.9208 71.7502 PRESSURE: 814450 99.1526 -285.719 -172.654 -285.719 -32.6629 -163.116 -172.654 -163.116 449.435 GPRESSURE: 814450 168.509 -207.561 -156.711 -190.084 126.221 -131.706 -244.606 -148.16 328.029 PRESSAVG: 814450 30.3048 -41.7015 -0.403495 -41.7015 89.3259 54.3649 -0.403495 54.3649 29.6132 GPRESSAVG: 814450 22.48 -31.8552 -3.01621 -46.435 97.0237 62.8982 -12.2421 54.6703 30.0116 ENERGY: 814450 2845.2402 12363.4076 6485.3981 248.3195 -120675.1942 1506.9277 0.0000 0.0000 31795.9091 -65429.9920 309.6238 -65210.0275 -65208.4015 309.8073 171.9748 207.5864 459529.9583 49.7480 49.8384 PRESSURE: 814500 216.545 289.401 -22.0842 289.401 -497.546 -95.5879 -22.0842 -95.5879 -1037.55 GPRESSURE: 814500 204.079 199.644 19.7621 327.314 -521.248 -108.913 -52.6473 -66.7665 -921.266 PRESSAVG: 814500 96.9308 -10.6174 -12.7408 -10.6174 2.08639 -17.0514 -12.7408 -17.0514 -26.0145 GPRESSAVG: 814500 103.404 -17.7991 -5.14799 11.4802 -1.28959 -14.2169 -7.98777 -25.047 -21.3723 TIMING: 814500 CPU: 1801.58, 0.0287556/step Wall: 1801.58, 0.0287557/step, 1.49769 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: 814500 2787.1755 12428.7539 6525.4276 244.6899 -120162.0395 1074.1609 0.0000 0.0000 31802.3379 -65299.4938 309.6864 -65078.3126 -65079.6644 309.3545 -439.5159 -412.8118 459845.6000 24.3342 26.9141 PRESSURE: 814550 464.289 -203.186 142.336 -203.186 121.812 -11.8449 142.336 -11.8449 111.609 GPRESSURE: 814550 580.222 -189.024 102.303 -200.429 28.7548 67.8745 121.977 41.3265 150.378 PRESSAVG: 814550 13.1316 -6.07743 35.9488 -6.07743 -45.2959 -34.0473 35.9488 -34.0473 14.4257 GPRESSAVG: 814550 19.5005 -2.46578 45.8828 -19.2496 -52.9107 -31.4363 27.604 -21.4366 17.0824 ENERGY: 814550 2863.0284 12540.6388 6603.0418 267.4632 -120610.4795 1256.7178 0.0000 0.0000 31815.7320 -65263.8576 309.8168 -65042.6925 -65042.3770 310.5018 232.5701 253.1182 458712.7339 -5.9128 -5.4426 PRESSURE: 814600 48.5291 65.3352 -323.696 65.3352 -244.024 365.96 -323.696 365.96 -631.26 GPRESSURE: 814600 93.8 121.179 -264.682 84.7365 -153.793 333.365 -50.1899 175.719 -691.57 PRESSAVG: 814600 287.733 2.51531 -68.1244 2.51531 66.9663 27.1723 -68.1244 27.1723 147.809 GPRESSAVG: 814600 289.991 0.0369604 -67.3797 5.55935 66.4343 29.2746 -64.6904 11.4209 142.761 ENERGY: 814600 2865.4605 12421.7103 6551.9133 262.6388 -120166.4873 1034.1754 0.0000 0.0000 31836.9304 -65193.6585 310.0233 -64971.8314 -64973.5472 310.3929 -275.5847 -250.5211 459729.2096 167.5028 166.3954 PRESSURE: 814650 68.8591 -40.4593 103.903 -40.4593 374.836 26.6563 103.903 26.6563 -24.4376 GPRESSURE: 814650 163.559 -49.363 -32.2589 9.88119 290.573 -38.7272 267.275 145.06 88.5839 PRESSAVG: 814650 -90.1473 73.3103 77.1371 73.3103 43.4389 56.6456 77.1371 56.6456 -113.729 GPRESSAVG: 814650 -96.2285 62.4372 66.0433 81.6013 40.6387 48.7017 82.1941 73.8788 -105.006 ENERGY: 814650 2923.0129 12434.0137 6504.2273 260.0543 -120531.0678 1310.3828 0.0000 0.0000 31898.4478 -65200.9290 310.6223 -64981.3158 -64974.3868 310.4272 139.7527 180.9052 459104.8749 -53.4791 -53.5320 PRESSURE: 814700 -249.607 170.973 -161.342 170.973 -122.231 12.466 -161.342 12.466 -24.0071 GPRESSURE: 814700 -205.296 64.8381 -0.925565 252.234 -147.933 98.11 -136.166 -59.9325 59.8616 PRESSAVG: 814700 53.5523 -25.2494 21.4691 -25.2494 -31.4736 -79.6873 21.4691 -79.6873 69.438 GPRESSAVG: 814700 52.5401 -31.1213 33.9291 -22.197 -27.1593 -74.8863 12.949 -77.7335 65.8552 ENERGY: 814700 2844.2337 12519.8376 6560.4361 254.3892 -120305.0282 1177.6951 0.0000 0.0000 31722.8642 -65225.5722 308.9125 -65001.1647 -65012.2999 309.8759 -131.9483 -97.7890 459230.2108 30.5056 30.4120 PRESSURE: 814750 413.027 261.94 -91.1187 261.94 49.509 189.702 -91.1187 189.702 226.272 GPRESSURE: 814750 300.557 204.063 5.25382 244.638 181.231 328.721 -259.762 228.057 225.547 PRESSAVG: 814750 173.026 -1.12333 -148.936 -1.12333 -60.4326 42.7593 -148.936 42.7593 -74.8836 GPRESSAVG: 814750 168.17 3.80649 -151.913 1.87048 -58.7736 43.5652 -138.255 42.5739 -68.7993 ENERGY: 814750 2870.1739 12352.1663 6545.2916 280.6440 -120769.9581 1450.9286 0.0000 0.0000 31908.4680 -65362.2857 310.7199 -65139.8075 -65140.9269 310.2816 229.6028 235.7781 459031.9779 12.5700 13.5324 PRESSURE: 814800 -215.916 129.478 -553.777 129.478 -160.017 -183.671 -553.777 -183.671 -411.415 GPRESSURE: 814800 -121.847 117.455 -655.753 160.157 -162.099 -166.696 -510.156 -29.9141 -395.073 PRESSAVG: 814800 177.304 32.7973 48.2869 32.7973 -117.874 39.6192 48.2869 39.6192 55.2152 GPRESSAVG: 814800 183.919 33.8282 48.6524 29.032 -111.152 43.5934 35.9866 55.0417 49.7033 ENERGY: 814800 2921.0133 12482.4685 6513.6583 267.3192 -120644.1149 1324.5405 0.0000 0.0000 31831.2092 -65303.9059 309.9676 -65086.5940 -65070.1026 310.3421 -262.4494 -226.3396 459571.3558 38.2148 40.8234 PRESSURE: 814850 0.844224 -197.437 -86.6787 -197.437 326.049 198.483 -86.6787 198.483 322.125 GPRESSURE: 814850 -6.77778 -264.728 -117.744 -197.445 291.733 145.04 -190.079 -25.3738 407.951 PRESSAVG: 814850 153.428 54.387 -69.216 54.387 9.66643 -59.0487 -69.216 -59.0487 -30.2437 GPRESSAVG: 814850 157.997 46.0198 -74.5023 53.5346 -6.03625 -58.7245 -54.9335 -82.6171 -20.9786 ENERGY: 814850 2858.5561 12436.1346 6507.1433 269.7966 -120834.7026 1562.1209 0.0000 0.0000 31935.1297 -65265.8213 310.9795 -65046.8703 -65038.3171 311.4347 216.3395 230.9689 458540.8034 44.2837 43.6607 PRESSURE: 814900 -360.424 143.264 144.696 143.264 -164.581 98.9842 144.696 98.9842 765.749 GPRESSURE: 814900 -265.291 147.93 144.31 68.8971 -175.707 201.17 150.628 265.078 782.98 PRESSAVG: 814900 -133.905 -22.3562 -80.3352 -22.3562 -113.764 -26.364 -80.3352 -26.364 50.7525 GPRESSAVG: 814900 -136.816 -17.7774 -75.942 -23.067 -111.58 -26.5633 -91.3478 -24.0225 47.7807 ENERGY: 814900 2839.1442 12492.8871 6560.0330 262.1919 -120643.8813 1262.9467 0.0000 0.0000 31984.0948 -65242.5836 311.4563 -65021.3010 -65019.8072 311.3148 80.2482 113.9942 458665.7788 -65.6389 -66.8718 PRESSURE: 814950 -375.857 67.5248 -1.17897 67.5248 -0.131412 205.77 -1.17897 205.77 -398.428 GPRESSURE: 814950 -358.222 190.632 -9.45628 -14.0158 -78.8975 228.655 -40.1046 106.352 -231.969 PRESSAVG: 814950 110.593 10.3667 45.2105 10.3667 34.6872 -38.8707 45.2105 -38.8707 -3.45791 GPRESSAVG: 814950 113.797 6.85344 48.7176 8.97868 30.0241 -32.764 40.1395 -25.2353 1.4499 ENERGY: 814950 2917.5675 12351.2648 6503.1313 242.9873 -120436.2115 1077.2410 0.0000 0.0000 32082.8966 -65261.1230 312.4184 -65041.1003 -65029.6334 310.2962 -258.1389 -223.0297 459560.0048 47.2741 48.4236 WRITING COORDINATES TO DCD FILE AT STEP 815000 WRITING COORDINATES TO RESTART FILE AT STEP 815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 815000 -546.89 -378.504 233.474 -378.504 -77.9835 107.006 233.474 107.006 22.2073 GPRESSURE: 815000 -440.049 -223.885 248.397 -282.92 -63.0016 296.917 164.456 90.877 -28.707 PRESSAVG: 815000 -32.3571 26.2276 2.53678 26.2276 -136.779 9.07566 2.53678 9.07566 -135.538 GPRESSAVG: 815000 -30.0495 35.8724 1.45376 24.7004 -131.247 7.89668 6.46348 2.26819 -144.445 TIMING: 815000 CPU: 1816.01, 0.0288619/step Wall: 1816.01, 0.0288619/step, 1.49921 hours remaining, 81607 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 815000 2861.5867 12462.6196 6524.0173 266.3212 -120420.8383 1172.0747 0.0000 0.0000 31891.4217 -65242.7972 310.5539 -65022.8320 -65013.9981 310.9934 -200.8887 -177.2526 459223.8957 -101.5580 -101.9138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 815000 PRESSURE: 815050 0.00853476 -199.899 -40.2974 -199.899 -48.3123 -39.3112 -40.2974 -39.3112 -30.5963 GPRESSURE: 815050 -5.5645 -220.749 40.2102 -244.549 49.1482 170.714 -55.3548 115.142 -25.3849 PRESSAVG: 815050 -3.6096 -62.4574 89.7981 -62.4574 -85.8304 132.02 89.7981 132.02 25.345 GPRESSAVG: 815050 -5.16948 -51.9 83.7114 -64.1658 -86.448 123.315 85.8166 137.485 25.072 ENERGY: 815050 2860.2026 12464.9522 6587.2158 248.0018 -120428.4895 1085.9158 0.0000 0.0000 32053.6513 -65128.5500 312.1337 -64903.7920 -64914.3662 311.2523 -26.3000 6.0663 458872.5332 -21.3650 -22.1818 PRESSURE: 815100 210.615 -269.123 95.4989 -269.123 -41.0359 -88.1554 95.4989 -88.1554 -195.929 GPRESSURE: 815100 136.544 -305.23 55.8668 -235.685 66.7613 -238.689 44.2659 -79.1655 -150.75 PRESSAVG: 815100 -47.9845 -34.8281 202.463 -34.8281 -39.5946 0.332578 202.463 0.332578 -46.5968 GPRESSAVG: 815100 -57.0528 -47.8873 205.89 -29.3311 -35.4754 4.90218 207.808 -4.46769 -44.4473 ENERGY: 815100 2893.6383 12390.2996 6536.1373 262.0689 -120732.3556 1390.3411 0.0000 0.0000 32216.2846 -65043.5857 313.7174 -64823.0201 -64816.8661 311.0453 -8.7832 17.5185 458859.7564 -44.7253 -45.6585 PRESSURE: 815150 31.7874 -25.7198 124.91 -25.7198 261.004 -155.183 124.91 -155.183 366.486 GPRESSURE: 815150 106.189 -73.2186 112.078 -9.05875 307.63 -236.34 -24.8154 -135.675 286.35 PRESSAVG: 815150 43.6673 43.0809 -156.14 43.0809 311.548 16.3645 -156.14 16.3645 103.705 GPRESSAVG: 815150 50.9979 50.065 -157.393 38.5987 308.422 20.0547 -167.669 11.7042 98.532 ENERGY: 815150 2866.6807 12657.1025 6520.4111 258.1785 -120810.1719 1345.1731 0.0000 0.0000 31994.6115 -65168.0145 311.5587 -64947.1190 -64939.2944 312.5119 219.7590 233.3898 458526.1767 152.9735 152.6507 PRESSURE: 815200 88.6968 237.332 65.9238 237.332 -56.4599 92.4654 65.9238 92.4654 -207.598 GPRESSURE: 815200 75.46 59.2868 117.454 229.272 -100.772 22.4782 -109.675 48.146 -106.985 PRESSAVG: 815200 103.406 28.7094 35.5916 28.7094 130.164 83.7827 35.5916 83.7827 -32.248 GPRESSAVG: 815200 102.549 28.6933 37.5786 28.4032 130.905 79.5374 37.3153 89.6191 -34.1125 ENERGY: 815200 2865.1565 12581.8960 6523.0507 260.8515 -120817.7736 1330.0012 0.0000 0.0000 32022.8261 -65233.9914 311.8335 -65011.5723 -65011.7197 311.5620 -58.4538 -44.0990 458414.5234 67.1072 66.4470 PRESSURE: 815250 54.3628 -34.0594 -78.6224 -34.0594 -9.05257 221.738 -78.6224 221.738 74.0433 GPRESSURE: 815250 119.844 54.7737 -199.568 -95.3032 20.549 164.582 104.296 19.9085 32.4775 PRESSAVG: 815250 -80.1761 4.52665 -89.9445 4.52665 -15.6012 -14.4731 -89.9445 -14.4731 -77.4689 GPRESSAVG: 815250 -78.0281 -8.99199 -90.8867 15.525 -27.1131 -14.8295 -93.4632 -13.8202 -67.4912 ENERGY: 815250 2844.5609 12463.1981 6549.4452 264.4965 -120718.6098 1400.7559 0.0000 0.0000 31936.9780 -65259.1751 310.9975 -65037.3836 -65034.8108 311.1433 39.7845 57.6235 459162.0578 -57.7488 -57.5441 PRESSURE: 815300 -666.085 76.6473 80.0577 76.6473 -208.341 86.3819 80.0577 86.3819 189.626 GPRESSURE: 815300 -604.089 185.453 24.4364 154.449 -150.561 44.3052 110.842 232.976 164.352 PRESSAVG: 815300 13.9018 -6.52179 -88.9879 -6.52179 164.258 36.0395 -88.9879 36.0395 60.1509 GPRESSAVG: 815300 5.37597 -5.13806 -89.4729 -8.38251 180.874 40.7799 -86.2394 36.2135 48.1914 ENERGY: 815300 2898.0710 12422.8314 6539.8833 253.4158 -120686.8724 1369.3617 0.0000 0.0000 31839.4665 -65363.8427 310.0480 -65141.1519 -65140.5116 310.1676 -228.2668 -196.7658 459087.5869 79.4370 78.1470 PRESSURE: 815350 385.987 125.276 -39.2492 125.276 -86.641 169.657 -39.2492 169.657 -36.2719 GPRESSURE: 815350 356.94 116.267 -57.5493 40.2813 -9.73905 229.616 107.885 167.399 -36.9125 PRESSAVG: 815350 -81.3197 16.4786 55.4141 16.4786 -339.108 22.0847 55.4141 22.0847 50.2262 GPRESSAVG: 815350 -78.2161 27.3267 57.9091 16.2023 -348.542 25.337 63.7947 13.2416 52.0231 ENERGY: 815350 2842.8737 12489.9726 6527.1774 267.2694 -120595.4799 1383.0872 0.0000 0.0000 31728.1392 -65356.9604 308.9639 -65134.6631 -65135.7745 309.7509 87.6915 103.4296 459789.5334 -123.4003 -124.9117 PRESSURE: 815400 111.825 -71.5493 56.3366 -71.5493 -87.0864 -137.451 56.3366 -137.451 -138.146 GPRESSURE: 815400 194.274 -169.379 87.8418 -152.427 -35.1674 -148.376 153.403 -110.935 -182.419 PRESSAVG: 815400 -15.7717 19.5029 50.7509 19.5029 84.8472 28.6661 50.7509 28.6661 -30.0439 GPRESSAVG: 815400 -23.2631 14.6817 46.3771 10.5323 86.8017 26.9934 54.1974 40.943 -26.8063 ENERGY: 815400 2898.1466 12556.7239 6511.1419 261.3030 -120673.0421 1287.8347 0.0000 0.0000 31781.0589 -65376.8332 309.4792 -65157.1607 -65149.9827 310.0589 -37.8023 -7.7707 459847.0387 13.0105 12.2441 PRESSURE: 815450 120.119 -391.346 -98.9184 -391.346 272.768 92.3407 -98.9184 92.3407 108.778 GPRESSURE: 815450 92.692 -228.167 -93.5649 -412.36 254.212 0.143009 -137.416 37.7792 267.141 PRESSAVG: 815450 60.2576 -27.9781 -7.58051 -27.9781 18.1347 62.7404 -7.58051 62.7404 18.5114 GPRESSAVG: 815450 62.2119 -23.8569 -1.50547 -15.914 19.3799 52.2065 -13.798 50.8288 11.8526 ENERGY: 815450 2942.5354 12456.8173 6544.2451 274.4419 -120896.9046 1409.6776 0.0000 0.0000 31918.1845 -65351.0028 310.8145 -65125.7772 -65141.9486 310.0905 167.2218 204.6817 459302.6463 32.3012 31.1482 PRESSURE: 815500 -247.69 155.895 114.039 155.895 -133.666 231.742 114.039 231.742 32.6614 GPRESSURE: 815500 -178.947 136.988 61.0169 -24.7721 -135.769 150.554 51.9891 357.518 3.00732 PRESSAVG: 815500 35.0887 65.4117 -3.97395 65.4117 0.0418499 86.5678 -3.97395 86.5678 38.6785 GPRESSAVG: 815500 37.5701 56.0884 -6.81939 72.5415 -3.60982 86.6371 -1.58617 85.0716 43.0888 TIMING: 815500 CPU: 1830.43, 0.0288525/step Wall: 1830.43, 0.0288525/step, 1.49472 hours remaining, 81465 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 815500 2948.2653 12417.6496 6530.8922 269.7676 -120758.4422 1424.5317 0.0000 0.0000 31817.1675 -65350.1684 309.8308 -65126.8961 -65130.6563 310.4977 -116.2316 -103.9031 459589.6948 24.6030 25.6830 PRESSURE: 815550 215.704 -61.6563 162.609 -61.6563 -111.632 -63.1307 162.609 -63.1307 616.355 GPRESSURE: 815550 277.233 40.0277 55.0975 79.8689 39.7756 34.2516 244.483 92.3097 462.604 PRESSAVG: 815550 129.147 -64.9729 55.4413 -64.9729 66.1815 -23.1252 55.4413 -23.1252 73.2504 GPRESSAVG: 815550 129.636 -61.7257 56.4526 -79.4475 68.9771 -25.5226 55.7469 -19.0027 75.6578 ENERGY: 815550 2879.0500 12610.3417 6626.5048 256.5455 -121154.1576 1623.2915 0.0000 0.0000 31795.9527 -65362.4716 309.6242 -65136.2387 -65149.1045 310.2890 240.1424 259.8709 459789.4590 89.5262 91.4235 PRESSURE: 815600 442.127 186.31 353.425 186.31 -209.378 159.279 353.425 159.279 230.279 GPRESSURE: 815600 490.15 234.225 184.797 176.882 -173.614 186.393 111.311 145.207 254.408 PRESSAVG: 815600 122.017 34.2706 32.6494 34.2706 -62.7431 61.3841 32.6494 61.3841 -4.81135 GPRESSAVG: 815600 127.122 41.8894 25.2919 42.7441 -56.7653 61.6862 32.939 57.2705 -11.4073 ENERGY: 815600 2858.0401 12486.2765 6451.0373 266.0391 -120747.5084 1383.3855 0.0000 0.0000 31945.2923 -65357.4376 311.0785 -65132.8302 -65141.8843 309.9836 154.3425 190.3144 460495.8480 18.1541 19.6498 PRESSURE: 815650 94.1088 172.116 280.987 172.116 -28.5498 18.4741 280.987 18.4741 -133.947 GPRESSURE: 815650 130.396 200.398 257.053 86.2291 -35.3738 14.5744 148.105 153.891 -104.162 PRESSAVG: 815650 234.457 41.2894 117.807 41.2894 -99.6646 50.4866 117.807 50.4866 -18.6637 GPRESSAVG: 815650 233.135 38.5917 117.503 43.998 -102.705 44.4443 108.721 51.3533 -20.0222 ENERGY: 815650 2843.0319 12594.4431 6482.8882 278.6727 -121199.8632 1624.7481 0.0000 0.0000 32019.9302 -65356.1490 311.8053 -65134.3072 -65130.5630 310.4085 -22.7958 -3.0466 459362.5014 38.7097 36.8024 PRESSURE: 815700 447.61 -33.0663 183.43 -33.0663 -303.818 107.608 183.43 107.608 -276.485 GPRESSURE: 815700 314.976 25.6753 114.93 46.4018 -177.444 108.859 155.949 214.511 -262.962 PRESSAVG: 815700 416.092 -79.7257 60.2047 -79.7257 183.203 52.2466 60.2047 52.2466 104.275 GPRESSAVG: 815700 406.412 -73.7262 58.0589 -81.6511 186.969 51.509 66.583 59.1587 110.464 ENERGY: 815700 2898.9366 12705.4304 6532.2309 275.7740 -120908.0972 1399.5027 0.0000 0.0000 31811.4568 -65284.7659 309.7752 -65059.5390 -65066.8576 311.7843 -44.2311 -41.8099 459242.8844 234.5232 234.6149 PRESSURE: 815750 294.29 251.172 80.7333 251.172 263.799 60.5435 80.7333 60.5435 -32.4833 GPRESSURE: 815750 356.146 322.93 81.6228 206.612 211.893 90.8176 29.1189 -15.4536 10.5479 PRESSAVG: 815750 98.6348 -46.9248 -16.8536 -46.9248 -71.2821 -32.9845 -16.8536 -32.9845 -62.462 GPRESSAVG: 815750 95.7441 -37.3198 -8.95874 -34.4139 -71.4762 -22.6934 -12.5758 -45.4675 -64.4302 ENERGY: 815750 2818.7845 12677.9111 6498.7010 272.1666 -120782.9585 1422.0367 0.0000 0.0000 31801.0320 -65292.3266 309.6737 -65067.2828 -65071.8221 310.9670 175.2022 192.8623 459487.3123 -11.7031 -13.3874 PRESSURE: 815800 -76.2584 -61.6496 -291.403 -61.6496 -83.0298 235.532 -291.403 235.532 -452.921 GPRESSURE: 815800 17.1347 -109.818 -236.727 -107.52 -160.86 244.05 -67.5234 194.972 -372.866 PRESSAVG: 815800 94.3071 95.8439 -46.2934 95.8439 7.53051 120.061 -46.2934 120.061 35.1578 GPRESSAVG: 815800 99.299 99.9359 -44.7487 86.1167 1.21941 113.835 -36.6939 120.392 36.1574 ENERGY: 815800 2968.3740 12559.7152 6567.3348 263.7194 -121133.4916 1537.4703 0.0000 0.0000 31941.6394 -65295.2385 311.0429 -65071.8264 -65070.3356 310.8256 -204.0698 -172.1972 459261.2242 45.6651 45.5586 PRESSURE: 815850 74.2173 231.651 99.3616 231.651 99.5783 211.434 99.3616 211.434 402.018 GPRESSURE: 815850 56.6511 8.96019 189.342 251.766 235.86 224.918 -37.2109 135.354 361.276 PRESSAVG: 815850 241.726 109.536 -44.8308 109.536 72.6585 134.694 -44.8308 134.694 15.8636 GPRESSAVG: 815850 235.136 92.22 -54.977 113.804 77.8735 133.096 -52.2569 124.6 16.3769 ENERGY: 815850 2898.7674 12504.4352 6462.9888 256.0544 -120920.7276 1505.2254 0.0000 0.0000 32064.1730 -65229.0834 312.2361 -65010.0011 -64992.1217 310.9536 191.9378 217.9291 458656.7223 110.0827 109.7954 PRESSURE: 815900 -165.797 111.155 -101.335 111.155 -85.8971 110.782 -101.335 110.782 -259.883 GPRESSURE: 815900 -102.429 90.0037 5.13945 -6.21896 -146.429 31.5649 45.279 160.122 -201.393 PRESSAVG: 815900 -80.4324 128.096 -32.6103 128.096 71.1716 137.257 -32.6103 137.257 91.1181 GPRESSAVG: 815900 -74.9868 131.216 -27.7131 117.588 69.5526 135.431 -42.5919 149.869 93.0884 ENERGY: 815900 2998.5245 12619.0981 6468.7179 259.1013 -120873.6458 1323.8895 0.0000 0.0000 31930.7000 -65273.6145 310.9364 -65049.3210 -65049.5225 311.1333 -170.5259 -150.0834 458607.2295 27.2858 29.2181 PRESSURE: 815950 712.927 3.11766 -92.7864 3.11766 1380.88 -240.674 -92.7864 -240.674 455.981 GPRESSURE: 815950 741.325 -73.6813 73.5475 68.8941 1375.78 -95.2547 -268.749 -205.491 481.041 PRESSAVG: 815950 56.5365 -2.03262 -76.7261 -2.03262 91.1251 98.9821 -76.7261 98.9821 -17.8285 GPRESSAVG: 815950 63.5359 -4.54213 -77.0274 6.1279 80.7078 111.174 -63.8829 84.1682 -17.9685 ENERGY: 815950 2900.3177 12520.8983 6498.6028 279.6012 -120990.7987 1496.5766 0.0000 0.0000 31972.0521 -65322.7499 311.3391 -65102.2194 -65088.2298 311.3172 849.9297 866.0484 458665.2532 43.2777 42.0917 WRITING COORDINATES TO DCD FILE AT STEP 816000 WRITING COORDINATES TO RESTART FILE AT STEP 816000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 816000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 816000 357.843 -225.986 232.02 -225.986 -260.253 147.599 232.02 147.599 -436.762 GPRESSURE: 816000 308.906 -163.103 290.288 -132.241 -150.988 59.0937 131.266 179.802 -423.462 PRESSAVG: 816000 230.159 47.1678 92.6719 47.1678 278.175 7.50538 92.6719 7.50538 55.5403 GPRESSAVG: 816000 219.725 43.9436 88.3692 43.3049 290.391 8.33596 82.4649 18.6976 50.8159 TIMING: 816000 CPU: 1845.06, 0.0292559/step Wall: 1845.06, 0.0292559/step, 1.51156 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: 816000 3008.4675 12571.2470 6503.8831 267.4026 -121114.6986 1550.6065 0.0000 0.0000 31881.7178 -65331.3741 310.4594 -65107.0395 -65109.7587 311.1464 -113.0574 -88.5148 459401.1275 187.9579 186.9774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 816000 PRESSURE: 816050 468.447 -178.098 80.1386 -178.098 -138.042 -81.8066 80.1386 -81.8066 -135.772 GPRESSURE: 816050 480.877 -211.147 102.561 -69.6396 25.9823 -3.11219 114.845 93.3198 -228.684 PRESSAVG: 816050 149.965 -53.9345 143.859 -53.9345 135.921 -82.1802 143.859 -82.1802 5.31475 GPRESSAVG: 816050 156.865 -51.9748 145.446 -45.7793 126.206 -82.6958 137.789 -76.2732 1.67609 ENERGY: 816050 2858.5917 12495.2954 6461.3783 253.0727 -120937.6563 1437.8633 0.0000 0.0000 32030.8881 -65400.5668 311.9120 -65182.3002 -65161.4537 311.8445 64.8778 92.7250 459193.3971 97.0669 94.9156 PRESSURE: 816100 94.016 -81.9387 -286.544 -81.9387 66.4674 -89.7342 -286.544 -89.7342 -52.1987 GPRESSURE: 816100 22.494 -220.054 -203.94 -27.7316 104.618 -91.6233 -181.174 -213.809 102.278 PRESSAVG: 816100 290.948 -115.283 45.6561 -115.283 133.056 5.51495 45.6561 5.51495 32.8161 GPRESSAVG: 816100 275.044 -114.325 36.7396 -121.701 142.755 4.36656 51.2652 -9.55358 30.3454 ENERGY: 816100 2870.8443 12683.4241 6531.4183 286.3537 -121329.5467 1590.4407 0.0000 0.0000 31938.2006 -65428.8649 311.0094 -65205.1972 -65207.1940 310.7139 36.0949 76.4634 459130.6550 152.2736 149.3813 PRESSURE: 816150 -110.077 225.705 341.943 225.705 402.696 -143.425 341.943 -143.425 11.9172 GPRESSURE: 816150 -117.208 -37.0739 306.687 210.433 415.302 -62.4159 108.723 -252.053 24.2805 PRESSAVG: 816150 -11.2065 -31.8647 26.2216 -31.8647 78.728 -21.3428 26.2216 -21.3428 31.7939 GPRESSAVG: 816150 -10.4515 -30.1378 36.535 -34.203 68.0763 -20.9682 25.6705 -29.2892 35.3987 ENERGY: 816150 2843.7977 12538.0677 6535.3135 268.1608 -120836.0453 1432.9338 0.0000 0.0000 31877.4090 -65340.3628 310.4174 -65115.5317 -65121.9733 311.6982 101.5123 107.4580 460225.0962 33.1051 31.0078 PRESSURE: 816200 -99.2701 -117.382 145.642 -117.382 442.676 137.299 145.642 137.299 315.446 GPRESSURE: 816200 -117.22 -53.0133 233.464 -168.27 477.065 144.778 89.3676 157.262 377.742 PRESSAVG: 816200 57.6347 -73.5865 15.8112 -73.5865 15.2042 68.0324 15.8112 68.0324 -96.6177 GPRESSAVG: 816200 49.1094 -72.4368 11.0202 -82.0005 28.8995 59.6 14.4551 78.9805 -103.309 ENERGY: 816200 2948.8803 12436.8998 6528.3434 270.0785 -120839.1838 1442.7453 0.0000 0.0000 31880.9173 -65331.3192 310.4516 -65111.2114 -65103.6923 310.2636 219.6173 245.8623 459806.5956 -7.9263 -8.4333 PRESSURE: 816250 -385.927 132.579 -8.71446 132.579 207.546 -145.135 -8.71446 -145.135 413.804 GPRESSURE: 816250 -212.747 113.107 -130.297 222.909 187.741 -56.1857 34.1172 -124.523 387.752 PRESSAVG: 816250 -133.745 -2.99683 -32.2726 -2.99683 118.142 -64.1472 -32.2726 -64.1472 29.8669 GPRESSAVG: 816250 -123.661 -2.0448 -28.8461 -4.31418 98.1952 -69.2774 -25.8182 -79.8532 38.3698 ENERGY: 816250 2870.6818 12492.7698 6551.3649 283.8935 -120822.9139 1567.6390 0.0000 0.0000 31755.7361 -65300.8288 309.2326 -65076.8979 -65081.5745 310.2459 78.4744 120.9153 459837.8827 4.7545 4.3014 PRESSURE: 816300 -20.2157 -24.1151 73.4692 -24.1151 33.1067 211.567 73.4692 211.567 1.15463 GPRESSURE: 816300 -61.9647 75.077 74.3032 12.2501 57.8071 207.702 108.536 241.253 116.099 PRESSAVG: 816300 -57.3098 111.338 -58.3821 111.338 -14.6395 -136.395 -58.3821 -136.395 59.8977 GPRESSAVG: 816300 -56.9433 108.547 -63.2322 121.411 -11.7785 -139.791 -67.7952 -125.477 62.8028 ENERGY: 816300 2892.7215 12346.2021 6537.9039 260.1160 -120683.4294 1330.6704 0.0000 0.0000 31876.2575 -65439.5580 310.4062 -65221.3353 -65205.9463 310.0102 4.6819 37.3139 460978.1599 -4.0172 -1.9730 PRESSURE: 816350 -207.626 -121.034 187.877 -121.034 585.15 -118.664 187.877 -118.664 185.2 GPRESSURE: 816350 -210.699 -253.992 182.627 -194.637 513.949 -158.501 327.065 -42.3077 312.742 PRESSAVG: 816350 -118.765 -53.0017 78.9877 -53.0017 -14.0639 -13.0485 78.9877 -13.0485 -33.2017 GPRESSAVG: 816350 -114.476 -52.1569 88.2817 -70.4509 -17.7853 -20.7742 89.4859 -17.427 -31.068 ENERGY: 816350 2874.5351 12428.4208 6567.3429 273.4615 -120717.4737 1400.1402 0.0000 0.0000 31886.6930 -65286.8801 310.5078 -65065.3631 -65064.2697 310.3176 187.5744 205.3307 460044.1172 -55.3437 -54.4431 LDB: TIME 1863.27 LOAD: AVG 2.64768 MAX 2.74533 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.805428 LDB: TIME 1863.27 LOAD: AVG 2.64768 MAX 2.70039 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.805428 PRESSURE: 816400 -178.334 -50.688 244.896 -50.688 -111.256 63.9456 244.896 63.9456 -206.158 GPRESSURE: 816400 -142.486 -130.953 236.474 -47.1189 -30.4236 -90.7793 135.382 58.3456 -162.663 PRESSAVG: 816400 -89.3527 -6.54341 3.53511 -6.54341 -55.1979 -77.6762 3.53511 -77.6762 105.859 GPRESSAVG: 816400 -92.4827 3.72998 5.44902 -9.13888 -50.473 -69.1243 2.82065 -74.8531 101.349 ENERGY: 816400 2882.1752 12310.7591 6522.4081 269.4951 -120449.2950 1256.5717 0.0000 0.0000 31907.1220 -65300.7638 310.7068 -65078.5257 -65078.9906 310.5691 -165.2494 -111.8575 459936.9157 -12.8972 -13.8688 PRESSURE: 816450 215.472 -82.9103 -162.506 -82.9103 83.7512 -63.5912 -162.506 -63.5912 248.664 GPRESSURE: 816450 181.772 -155.801 -181.264 -67.2678 166.266 -34.409 -150.127 -17.0498 308.534 PRESSAVG: 816450 214.616 -3.22697 -10.624 -3.22697 58.8435 -68.0043 -10.624 -68.0043 6.92324 GPRESSAVG: 816450 216.417 -8.59815 -16.5067 11.4738 56.6962 -69.3771 -19.2753 -72.4014 1.75941 ENERGY: 816450 2861.1762 12389.3092 6484.8990 269.8490 -120834.2201 1519.3562 0.0000 0.0000 31943.5827 -65366.0479 311.0618 -65145.0210 -65141.1859 309.9885 182.6290 218.8576 460065.5535 93.4609 91.6243 PRESSURE: 816500 461.397 19.2846 -165.946 19.2846 194.657 259.25 -165.946 259.25 -308.055 GPRESSURE: 816500 477.548 -51.6141 -83.8601 39.1352 112.314 270.153 -17.229 327.93 -172.97 PRESSAVG: 816500 -34.4002 68.3259 38.0242 68.3259 -20.9232 99.6091 38.0242 99.6091 38.137 GPRESSAVG: 816500 -44.646 68.9331 40.339 69.6535 -19.7608 107.51 48.0852 95.8513 32.4222 TIMING: 816500 CPU: 1859.4, 0.0286806/step Wall: 1859.4, 0.0286806/step, 1.47785 hours remaining, 81497 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 816500 2829.4209 12524.1766 6498.4470 263.8666 -120648.6688 1403.4449 0.0000 0.0000 31743.0430 -65386.2697 309.1090 -65159.5056 -65178.6268 309.1975 115.9995 138.9641 460583.5621 -5.7288 -10.6615 PRESSURE: 816550 203.48 23.9917 33.1421 23.9917 -194.728 78.4907 33.1421 78.4907 118.409 GPRESSURE: 816550 181.533 52.2713 65.9014 72.9479 -147.672 75.4333 97.6462 195.447 162.534 PRESSAVG: 816550 2.1858 33.8202 -84.294 33.8202 59.5975 24.4349 -84.294 24.4349 49.9289 GPRESSAVG: 816550 1.82307 27.2312 -79.6766 43.8901 57.9212 20.3836 -85.2067 31.7936 47.6241 ENERGY: 816550 2846.1471 12400.1844 6524.7570 254.6386 -120796.0166 1423.0475 0.0000 0.0000 31900.2997 -65446.9424 310.6403 -65227.3315 -65217.9488 309.4640 42.3870 65.4648 460349.8808 37.2374 35.7895 PRESSURE: 816600 -64.2367 58.153 -317.075 58.153 393.553 173.384 -317.075 173.384 -252.413 GPRESSURE: 816600 -24.9682 145.111 -311.361 175.564 269.208 280.551 -156.504 111.22 -116.343 PRESSAVG: 816600 115.441 -9.3613 -38.4742 -9.3613 322.886 42.351 -38.4742 42.351 9.22805 GPRESSAVG: 816600 115.594 -0.213845 -28.1997 -14.041 317.702 45.067 -52.8212 44.7142 8.66654 ENERGY: 816600 2873.6959 12331.1441 6506.8473 269.8603 -120643.1482 1389.9935 0.0000 0.0000 31975.0413 -65296.5657 311.3682 -65074.0105 -65077.6656 310.3280 25.6345 42.6322 460940.0618 149.1851 147.3207 PRESSURE: 816650 -120.788 -34.4617 19.8761 -34.4617 -436.323 69.014 19.8761 69.014 109.135 GPRESSURE: 816650 -15.1764 -181.482 -4.03541 -249.753 -416.326 15.3032 -64.5534 248.11 90.0055 PRESSAVG: 816650 -76.463 80.1929 -100.553 80.1929 -52.5919 -2.92408 -100.553 -2.92408 -8.30812 GPRESSAVG: 816650 -77.657 81.6858 -108.399 66.927 -47.8383 -1.37069 -94.1665 -6.89824 -19.1918 ENERGY: 816650 2939.2917 12530.1837 6525.1070 280.5923 -120767.8376 1447.5299 0.0000 0.0000 31762.6193 -65282.5136 309.2996 -65059.6903 -65064.6307 309.7852 -149.3255 -113.8325 460538.1659 -45.7876 -48.2290 PRESSURE: 816700 205.779 -347.066 -129.601 -347.066 -81.3688 -308.222 -129.601 -308.222 255.511 GPRESSURE: 816700 214.209 -379.201 -159.509 -350.247 -147.814 -220.32 -75.8592 -198.624 393.229 PRESSAVG: 816700 19.2177 -23.1409 -113.78 -23.1409 -26.0729 -241.699 -113.78 -241.699 -57.3928 GPRESSAVG: 816700 13.8485 -29.8711 -107.182 -19.8383 -25.3293 -230.9 -122.683 -227.449 -56.3324 ENERGY: 816700 2938.1183 12494.9010 6501.0177 263.7388 -120670.4970 1391.9563 0.0000 0.0000 31791.9690 -65288.7959 309.5854 -65062.7967 -65076.8509 310.0783 126.6403 153.2078 459980.1873 -21.4160 -22.6044 PRESSURE: 816750 250.579 -211.889 -0.863134 -211.889 -316.568 -209.479 -0.863134 -209.479 86.535 GPRESSURE: 816750 274.001 -176.219 -55.3535 -101.312 -336.916 -223.996 -150.11 -228.806 168.918 PRESSAVG: 816750 55.5438 14.4689 19.695 14.4689 -193.352 -37.2725 19.695 -37.2725 -73.978 GPRESSAVG: 816750 61.2738 19.1141 5.15398 15.7998 -204.124 -38.5442 19.1245 -39.8774 -67.575 ENERGY: 816750 2892.5361 12604.2807 6571.1371 254.0656 -120525.5640 1211.8705 0.0000 0.0000 31768.9874 -65222.6866 309.3616 -64998.5878 -65004.5719 309.6395 6.8486 35.3342 460297.6229 -70.5952 -70.1418 PRESSURE: 816800 334.318 37.0141 -50.882 37.0141 -225.347 -61.6972 -50.882 -61.6972 177.006 GPRESSURE: 816800 363.54 -112.556 -42.7503 110.185 -163.077 -11.8305 -4.77001 -27.3127 209.4 PRESSAVG: 816800 -38.4394 -90.0235 66.4545 -90.0235 -66.9797 -11.1455 66.4545 -11.1455 39.4143 GPRESSAVG: 816800 -39.6311 -95.7382 88.7941 -85.0987 -63.5265 -17.4316 55.5186 -11.006 40.057 ENERGY: 816800 2872.5775 12493.2977 6507.0471 250.1318 -120738.4557 1297.9279 0.0000 0.0000 32151.0528 -65166.4208 313.0821 -64948.5023 -64932.7596 310.6262 95.3255 136.6209 459431.7846 -22.0016 -21.0335 PRESSURE: 816850 -93.9991 -162.148 -105.601 -162.148 70.4896 -86.5597 -105.601 -86.5597 -118.092 GPRESSURE: 816850 -59.606 -152.541 -134.523 -157.988 122.008 -32.3328 52.8551 31.7452 -112.295 PRESSAVG: 816850 275.359 -11.2423 -0.310505 -11.2423 44.8108 3.40162 -0.310505 3.40162 81.1383 GPRESSAVG: 816850 276.618 -14.8821 -10.2908 -21.7677 46.8459 5.28373 8.63501 2.99582 77.2776 ENERGY: 816850 2910.5918 12460.2100 6571.0481 262.9750 -120739.2814 1264.4474 0.0000 0.0000 31999.8845 -65270.1246 311.6101 -65047.5480 -65045.5548 311.6530 -47.2004 -16.6311 459591.8810 133.7695 133.5804 PRESSURE: 816900 -459.254 -14.181 -94.4928 -14.181 237.283 -179.628 -94.4928 -179.628 46.25 GPRESSURE: 816900 -388.621 85.9377 -143.913 -43.7603 277.334 -273.777 -171.225 -159.721 -15.0264 PRESSAVG: 816900 -6.9689 12.1651 -95.9693 12.1651 98.4424 -70.9932 -95.9693 -70.9932 8.14475 GPRESSAVG: 816900 -13.6153 6.27772 -98.7611 20.0919 100.489 -69.0862 -99.1242 -72.495 6.70652 ENERGY: 816900 2881.7695 12520.5014 6534.9142 284.2818 -120638.3149 1171.7029 0.0000 0.0000 31883.7851 -65361.3600 310.4795 -65138.8647 -65140.4441 310.7429 -58.5737 -42.1042 459483.2663 33.2061 31.1935 PRESSURE: 816950 -111.682 -112.204 93.8632 -112.204 -70.2733 -424.072 93.8632 -424.072 57.39 GPRESSURE: 816950 -73.5749 -211.737 175.425 -148.047 -36.7083 -390.327 31.3786 -378.815 42.8756 PRESSAVG: 816950 67.9866 63.7368 -83.8653 63.7368 72.3346 -8.19165 -83.8653 -8.19165 -31.1219 GPRESSAVG: 816950 60.1979 68.3616 -76.3298 52.4682 69.4078 -14.4734 -86.9694 -16.4978 -27.8816 ENERGY: 816950 2918.6390 12476.7386 6597.6820 269.5973 -120532.4901 1169.7161 0.0000 0.0000 31894.9657 -65205.1514 310.5884 -64987.6630 -64970.8602 310.7889 -41.5218 -22.4692 459944.9663 36.3998 33.9080 WRITING COORDINATES TO DCD FILE AT STEP 817000 WRITING COORDINATES TO RESTART FILE AT STEP 817000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 817000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 817000 -327.631 -77.9923 -71.8702 -77.9923 -13.6613 265.945 -71.8702 265.945 -138.795 GPRESSURE: 817000 -212.6 -170.728 -131.534 -127.314 -11.86 144.846 -157.86 144 -130.124 PRESSAVG: 817000 -31.5068 -36.2551 -115.139 -36.2551 6.79838 -29.5664 -115.139 -29.5664 -9.77487 GPRESSAVG: 817000 -26.4242 -28.5981 -117.113 -28.5312 8.66765 -27.2567 -117.482 -29.0045 -7.69148 TIMING: 817000 CPU: 1873.8, 0.0287945/step Wall: 1873.8, 0.0287945/step, 1.47972 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: 817000 2944.5881 12434.0287 6536.1859 266.5369 -120416.6143 1301.9913 0.0000 0.0000 31784.9736 -65148.3098 309.5173 -64923.3988 -64937.0805 310.4065 -160.0291 -118.1946 460421.4135 -11.4944 -8.4827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 817000 PRESSURE: 817050 -79.8202 -249.781 -91.5552 -249.781 -142.547 -118.935 -91.5552 -118.935 -55.7189 GPRESSURE: 817050 -138.789 -191.066 -73.0041 -241.756 -49.0553 -114.688 -131.202 -51.6717 -44.9866 PRESSAVG: 817050 -49.5279 3.54297 -63.6453 3.54297 -129.173 -63.5124 -63.6453 -63.5124 10.4291 GPRESSAVG: 817050 -44.8725 3.52021 -62.0187 -0.700357 -136.176 -64.8592 -63.6624 -63.4505 5.30889 ENERGY: 817050 2842.9243 12380.8697 6584.7355 265.2695 -120386.1271 1226.7090 0.0000 0.0000 31964.0537 -65121.5653 311.2612 -64899.3296 -64901.3685 309.9395 -92.6952 -77.6105 460303.8728 -56.0906 -58.5798 PRESSURE: 817100 177.165 -126.126 225.997 -126.126 150.383 436.078 225.997 436.078 -489.899 GPRESSURE: 817100 134.215 75.1447 156.236 -237.813 157.892 396.714 245.099 265.843 -398.746 PRESSAVG: 817100 20.8731 53.705 -30.2371 53.705 -96.0893 -3.67172 -30.2371 -3.67172 78.7713 GPRESSAVG: 817100 8.1226 50.1098 -24.9701 57.8236 -91.0504 2.96736 -32.755 -6.83797 85.9271 ENERGY: 817100 2885.4342 12392.0166 6587.6257 268.0427 -120466.3569 1280.9075 0.0000 0.0000 32005.9563 -65046.3740 311.6692 -64828.2438 -64816.2507 310.9998 -54.1174 -35.5463 460910.7702 1.1850 0.9998 PRESSURE: 817150 56.942 362.964 -33.3313 362.964 384.494 311.41 -33.3313 311.41 257.133 GPRESSURE: 817150 214.664 470.886 86.2196 133.031 340.042 290.818 -47.4575 295.051 197.39 PRESSAVG: 817150 76.9237 137.28 -44.0737 137.28 -14.2803 57.5091 -44.0737 57.5091 -36.3647 GPRESSAVG: 817150 88.4198 138.589 -53.9148 141.25 -24.8483 50.2656 -50.0807 57.1678 -38.9539 ENERGY: 817150 2924.2734 12493.7983 6535.5606 263.8078 -120710.5194 1549.7058 0.0000 0.0000 31864.2884 -65079.0851 310.2897 -64857.2598 -64861.0342 310.9186 232.8564 250.6986 460507.1942 8.7596 8.2059 PRESSURE: 817200 251.003 103.763 7.5974 103.763 -24.6008 200.472 7.5974 200.472 15.2505 GPRESSURE: 817200 165.68 -25.34 -74.5257 -46.3863 181.54 217.686 41.9897 34.3043 -7.78786 PRESSAVG: 817200 51.2458 -17.0073 -26.0445 -17.0073 -124.076 40.6133 -26.0445 40.6133 30.6562 GPRESSAVG: 817200 42.0532 -19.1716 -23.0437 -16.712 -118.357 31.7904 -19.7658 38.2386 29.3393 ENERGY: 817200 2858.9658 12453.6588 6602.4968 267.9911 -120423.9199 1257.4066 0.0000 0.0000 32030.4083 -64952.9925 311.9073 -64731.7168 -64733.2660 311.2105 80.5509 113.1441 460199.4980 -14.0581 -15.6549 PRESSURE: 817250 181.453 224.552 35.6844 224.552 55.9018 105.615 35.6844 105.615 115.957 GPRESSURE: 817250 180.01 223.355 67.0791 135.957 140.286 163.251 247.977 238.81 148.252 PRESSAVG: 817250 2.95289 -149.621 -2.26886 -149.621 10.637 123.612 -2.26886 123.612 -94.339 GPRESSAVG: 817250 5.23727 -138.743 -8.00831 -156.247 14.0337 122.123 2.83984 131.94 -99.3839 ENERGY: 817250 2852.9991 12469.9611 6595.7105 250.8131 -120609.0634 1571.7560 0.0000 0.0000 31815.3497 -65052.4740 309.8131 -64826.2416 -64843.6596 310.9647 117.7706 156.1828 460044.5016 -26.9164 -26.7043 PRESSURE: 817300 -584.828 -51.6977 -225.538 -51.6977 149.046 73.1264 -225.538 73.1264 134.745 GPRESSURE: 817300 -460.012 -5.39446 -269.575 -30.7212 155.051 -19.2662 -270.207 -13.5157 92.8536 PRESSAVG: 817300 62.98 41.5861 23.2631 41.5861 -52.717 35.1502 23.2631 35.1502 80.2862 GPRESSAVG: 817300 61.5409 38.1858 24.3891 45.2586 -61.0149 40.5022 18.6543 32.274 86.3542 ENERGY: 817300 2880.6231 12474.6415 6578.2950 269.4158 -120673.8978 1465.6705 0.0000 0.0000 31849.3402 -65155.9115 310.1441 -64932.7563 -64937.0781 310.5456 -100.3458 -70.7023 459899.7092 30.1831 28.9601 PRESSURE: 817350 -149.911 -130.369 132.493 -130.369 -316.664 331.609 132.493 331.609 -301.559 GPRESSURE: 817350 -158.162 -195.189 65.1184 -172.543 -296.906 305.621 31.621 238.366 -235.263 PRESSAVG: 817350 88.9623 -97.7306 -127.938 -97.7306 -52.2371 -15.7948 -127.938 -15.7948 32.4787 GPRESSAVG: 817350 80.8494 -95.35 -122.044 -108.128 -46.923 -16.3707 -134.987 -22.9766 36.3938 ENERGY: 817350 2862.7977 12531.9970 6533.6929 265.6689 -120614.3084 1251.0594 0.0000 0.0000 31791.9760 -65377.1165 309.5855 -65157.7438 -65143.3561 310.1349 -256.0445 -230.1105 460380.7576 23.0680 23.4401 PRESSURE: 817400 145.222 -108.059 -416.073 -108.059 -210.221 57.6581 -416.073 57.6581 -434.538 GPRESSURE: 817400 193.48 8.20493 -459.459 -148.364 -268.713 -39.6519 -424.691 154.84 -298.683 PRESSAVG: 817400 56.2487 -106.083 -20.7572 -106.083 -164.419 168.353 -20.7572 168.353 -43.0689 GPRESSAVG: 817400 60.3504 -116.912 -20.6669 -101.023 -166.064 162.855 -21.3772 167.573 -48.6651 ENERGY: 817400 2894.8934 12475.3608 6582.3148 254.4589 -120798.7884 1499.2749 0.0000 0.0000 31708.4711 -65384.0145 308.7723 -65160.8343 -65162.9759 310.5970 -166.5122 -124.6388 460005.5851 -50.4130 -51.4595 PRESSURE: 817450 395.21 36.9754 -246.847 36.9754 -272.474 116.168 -246.847 116.168 70.8445 GPRESSURE: 817450 302.639 111.041 -350.53 159.351 -139.085 5.17013 -247.104 81.6252 174.519 PRESSAVG: 817450 169.039 -27.9504 -89.4339 -27.9504 127.263 -26.3771 -89.4339 -26.3771 24.6111 GPRESSAVG: 817450 168.85 -21.6447 -96.2967 -21.8888 127.906 -22.0416 -74.5835 -27.6046 26.2437 ENERGY: 817450 2934.9425 12350.7086 6611.1928 277.2035 -121036.4934 1608.8944 0.0000 0.0000 31755.4509 -65498.1008 309.2298 -65276.0611 -65275.7054 310.4442 64.5271 112.6911 460215.7760 106.9712 107.6664 PRESSURE: 817500 67.2939 163.376 434.128 163.376 -343.784 196.584 434.128 196.584 118.493 GPRESSURE: 817500 89.9146 66.5855 309.465 235.784 -327.894 97.3045 390.501 167.461 170.549 PRESSAVG: 817500 10.9748 -42.053 -3.69941 -42.053 -73.2814 50.3938 -3.69941 50.3938 -28.7733 GPRESSAVG: 817500 8.9156 -40.7156 -10.8326 -46.024 -63.5822 51.0184 -8.06305 45.099 -28.9293 TIMING: 817500 CPU: 1888.36, 0.0291259/step Wall: 1888.36, 0.0291259/step, 1.4927 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: 817500 2992.8287 12436.9119 6586.7321 262.3248 -120806.9620 1225.7197 0.0000 0.0000 31801.3767 -65501.0681 309.6770 -65276.7166 -65287.8583 309.9990 -52.6657 -22.4767 460020.6539 -30.3600 -27.8653 PRESSURE: 817550 -255.141 57.3465 12.9739 57.3465 60.7463 194.586 12.9739 194.586 -205.832 GPRESSURE: 817550 -231.545 55.7612 -87.6584 100.15 115.595 206.042 120.373 83.2056 -195.625 PRESSAVG: 817550 151.426 -22.9723 -55.0786 -22.9723 -148.35 149.847 -55.0786 149.847 34.1712 GPRESSAVG: 817550 157.032 -21.1488 -53.742 -29.2944 -145.98 154.851 -59.6804 147.047 33.8797 ENERGY: 817550 2887.5903 12497.7998 6563.2589 249.1149 -120839.5425 1404.6682 0.0000 0.0000 31766.4696 -65470.6409 309.3371 -65246.5693 -65255.3788 310.3501 -133.4088 -103.8582 460125.0886 12.4159 14.9772 PRESSURE: 817600 106.448 -197.297 -297.597 -197.297 -94.6849 42.7208 -297.597 42.7208 325.974 GPRESSURE: 817600 175.825 35.4283 -193.193 -163.866 -130.689 0.639452 -372.321 62.1217 291.92 PRESSAVG: 817600 -184.318 -25.1589 -32.8341 -25.1589 -37.6408 -0.000662549 -32.8341 -0.00066255 45.9119 GPRESSAVG: 817600 -185.76 -18.0316 -21.527 -27.7232 -37.23 1.30334 -31.8911 2.26636 34.2761 ENERGY: 817600 2861.1092 12448.4799 6557.8976 246.0871 -120645.7517 1250.7727 0.0000 0.0000 31845.0211 -65436.3840 310.1020 -65218.1465 -65203.1871 310.0497 112.5790 112.3520 459952.3825 -58.6823 -62.9047 PRESSURE: 817650 317.722 16.8132 -94.7879 16.8132 -97.5315 -61.3652 -94.7879 -61.3652 165.187 GPRESSURE: 817650 221.897 86.4177 9.07587 31.6794 -14.0551 -143.028 19.5123 -30.9917 248.741 PRESSAVG: 817650 28.0663 -51.288 53.3533 -51.288 -53.0219 13.8643 53.3533 13.8643 -11.0662 GPRESSAVG: 817650 25.5938 -61.3211 49.7168 -33.9824 -57.6053 9.06362 40.5347 20.3912 -6.66454 ENERGY: 817650 2887.7176 12516.6395 6531.6412 271.1184 -120961.5035 1574.3302 0.0000 0.0000 31828.6272 -65351.4294 309.9424 -65127.3179 -65132.3578 310.2262 128.4590 152.1942 459345.0589 -12.0073 -12.8920 PRESSURE: 817700 281.641 183.38 32.5581 183.38 -51.5803 368.721 32.5581 368.721 -49.3155 GPRESSURE: 817700 456.555 144.878 76.5145 17.6257 -72.8414 380.216 92.2877 391.314 -171.181 PRESSAVG: 817700 141.141 -44.1258 58.087 -44.1258 -97.422 138.06 58.087 138.06 46.8647 GPRESSAVG: 817700 137.226 -43.536 67.6567 -51.4396 -101.816 136.834 64.7824 134.651 52.1576 ENERGY: 817700 2895.2967 12271.7604 6488.0364 269.3848 -120763.4144 1254.4338 0.0000 0.0000 32096.9283 -65487.5741 312.5551 -65269.9969 -65250.9257 309.8130 60.2483 70.8443 459118.1864 30.1946 29.1893 PRESSURE: 817750 446.087 -117.215 161.472 -117.215 247.396 -33.7684 161.472 -33.7684 752.973 GPRESSURE: 817750 451.77 -131.566 250.47 97.5994 312.599 124.143 -17.945 -44.876 737.104 PRESSAVG: 817750 -11.4524 99.0308 -1.24214 99.0308 -38.6051 16.6586 -1.24214 16.6586 20.0483 GPRESSAVG: 817750 -5.36834 103.571 1.02692 102.13 -31.4628 25.9906 -15.5016 16.9593 7.05897 ENERGY: 817750 2839.5343 12564.0392 6523.3269 264.9336 -121120.7228 1486.1280 0.0000 0.0000 31897.1100 -65545.6508 310.6093 -65317.6490 -65335.7458 310.8783 482.1520 500.4907 459026.4276 -10.0031 -9.9241 PRESSURE: 817800 -74.2412 -329.086 -54.6833 -329.086 -301.888 95.7561 -54.6833 95.7561 -431.861 GPRESSURE: 817800 -66.7669 -168.664 -84.5849 -314.008 -331.48 141.467 49.5689 37.8595 -270.762 PRESSAVG: 817800 199.749 -93.8581 45.121 -93.8581 129.058 35.2289 45.121 35.2289 -36.5799 GPRESSAVG: 817800 197.632 -88.9696 38.3683 -93.389 121.603 45.0263 51.6164 28.7101 -27.2625 ENERGY: 817800 2877.8440 12469.6452 6530.2282 245.5784 -121023.9274 1485.3516 0.0000 0.0000 31850.4178 -65564.8621 310.1546 -65339.7657 -65348.3132 310.7350 -269.3302 -223.0031 458949.5538 97.4091 97.3242 PRESSURE: 817850 -134.593 265.414 65.951 265.414 -429.874 -0.892707 65.951 -0.892707 -741.931 GPRESSURE: 817850 -230.39 174.517 193.761 194.989 -358.401 -87.412 -113.518 -66.5046 -645.872 PRESSAVG: 817850 64.0507 97.5183 -13.4566 97.5183 -116.27 -47.1292 -13.4566 -47.1292 46.1732 GPRESSAVG: 817850 67.582 92.3705 -3.20907 87.2913 -118.887 -52.2775 -10.4329 -46.6636 45.2146 ENERGY: 817850 2913.8763 12534.4435 6554.2029 248.4224 -120612.3871 1063.0703 0.0000 0.0000 31682.0947 -65616.2771 308.5155 -65392.4253 -65399.2664 310.1681 -435.4661 -411.5544 459412.0991 -2.0153 -2.0300 PRESSURE: 817900 699.009 0.786462 198.969 0.786462 289.012 1.80726 198.969 1.80726 183.573 GPRESSURE: 817900 685.588 54.9844 258.001 30.9716 331.83 164.274 -21.0723 -107.253 213.836 PRESSAVG: 817900 208.233 129.435 -10.2825 129.435 -10.2554 35.0454 -10.2825 35.0454 -107.983 GPRESSAVG: 817900 209.612 121.74 -16.9512 131.963 -5.05196 36.8203 -22.1802 18.0715 -109.382 ENERGY: 817900 2832.1091 12354.1685 6516.6708 272.5980 -121108.0273 1653.9337 0.0000 0.0000 31771.8776 -65706.6696 309.3898 -65487.5816 -65478.7018 309.3805 390.5314 410.4181 458674.8685 29.9985 31.7262 PRESSURE: 817950 -64.1832 44.6321 -130.724 44.6321 153.347 -249.831 -130.724 -249.831 387.703 GPRESSURE: 817950 -81.6232 -89.4534 -51.4136 72.9416 205.147 -395.494 -107.566 -204.928 415.168 PRESSAVG: 817950 161.616 55.054 -133.654 55.054 202.595 -65.3782 -133.654 -65.3782 77.5701 GPRESSAVG: 817950 171.621 65.9526 -120.844 55.6813 192.963 -66.8565 -123.595 -63.897 80.8873 ENERGY: 817950 2818.2303 12321.9631 6509.0408 263.5860 -120845.3825 1265.1354 0.0000 0.0000 31864.9608 -65802.4661 310.2962 -65579.0899 -65585.0602 309.4073 158.9558 179.5641 458933.6549 147.2606 148.4905 PRESSURE: 818000 61.9934 -226.149 -72.6832 -226.149 233.499 -214.864 -72.6832 -214.864 -134.565 GPRESSURE: 818000 108.953 -140.052 -189.823 -226.599 256.92 -98.1013 -45.2245 -320.623 -128.958 PRESSAVG: 818000 -142.177 81.2749 31.6585 81.2749 -137.833 -49.6156 31.6585 -49.6156 -56.0276 GPRESSAVG: 818000 -142.254 81.0851 14.5164 90.4617 -140.718 -56.4212 39.6592 -45.1094 -52.2909 TIMING: 818000 CPU: 1903.03, 0.0293324/step Wall: 1903.03, 0.0293324/step, 1.49921 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: 818000 2844.6916 12528.0050 6503.3920 264.1792 -120978.5755 1481.4746 0.0000 0.0000 31681.0324 -65675.8008 308.5052 -65451.6585 -65460.6308 309.4232 53.6424 78.9713 459702.6809 -112.0123 -111.7543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 818000 WRITING COORDINATES TO DCD FILE AT STEP 818000 WRITING COORDINATES TO RESTART FILE AT STEP 818000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 818000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 818050 58.6554 190.633 -237.96 190.633 -269.717 -135.425 -237.96 -135.425 -139.381 GPRESSURE: 818050 21.0934 275.717 -33.3171 109.514 -293.668 -135.386 -234.516 -116.56 -2.68264 PRESSAVG: 818050 97.9092 -36.672 7.41666 -36.672 -12.5856 -127.905 7.41666 -127.905 -53.6656 GPRESSAVG: 818050 100.427 -39.9989 19.6828 -46.6838 -10.1365 -121.908 3.60075 -129.122 -57.4714 ENERGY: 818050 2814.5370 12492.5347 6547.5002 255.7153 -120656.0789 1139.0006 0.0000 0.0000 31599.6037 -65807.1874 307.7122 -65586.1450 -65581.6173 308.2272 -116.8141 -91.7523 459670.8640 10.5527 10.9398 PRESSURE: 818100 -24.1159 -19.2255 257.171 -19.2255 325.186 324.917 257.171 324.917 601.434 GPRESSURE: 818100 55.5074 -42.8161 211.495 -16.7566 409.611 279.966 285.875 348.182 514.639 PRESSAVG: 818100 -9.14517 -1.55744 145.228 -1.55744 -247.134 12.7054 145.228 12.7054 77.32 GPRESSAVG: 818100 -10.5408 -3.16441 150.796 4.14548 -250.826 22.8542 155.337 6.72894 82.2562 ENERGY: 818100 2881.8496 12400.1089 6583.2230 267.3200 -120881.3572 1442.6139 0.0000 0.0000 31582.6182 -65723.6235 307.5468 -65502.4670 -65505.0048 307.5610 300.8349 326.5858 458843.4806 -59.6531 -59.7034 PRESSURE: 818150 -133.679 -95.9233 364.827 -95.9233 232.119 28.5014 364.827 28.5014 246.298 GPRESSURE: 818150 -59.2827 -106.89 475.515 70.3166 206.74 165.513 171.723 -51.2305 232.512 PRESSAVG: 818150 36.1943 46.8059 -16.307 46.8059 102.948 57.5001 -16.307 57.5001 -72.7842 GPRESSAVG: 818150 39.2572 49.4235 -17.0441 63.9874 111.986 48.1378 -30.5913 52.7643 -85.0416 ENERGY: 818150 2892.1773 12520.5573 6534.2783 270.3933 -121004.1163 1381.0378 0.0000 0.0000 31699.8269 -65705.8454 308.6882 -65483.4653 -65488.8257 309.2697 114.9124 126.6566 458849.9013 22.1192 22.0672 PRESSURE: 818200 319.213 210.651 -168.435 210.651 128.412 245.665 -168.435 245.665 -168.338 GPRESSURE: 818200 174.326 94.6794 -131.089 121.127 295.347 254.992 -89.3377 218.253 -112.788 PRESSAVG: 818200 166.32 -7.46785 23.5311 -7.46785 41.312 66.1148 23.5311 66.1148 24.8756 GPRESSAVG: 818200 158.823 -5.15912 22.8497 -12.7483 45.0192 64.3023 27.992 59.4539 31.0824 ENERGY: 818200 2879.9905 12517.5418 6544.9315 268.0575 -120888.8794 1227.2496 0.0000 0.0000 31661.7167 -65789.3918 308.3171 -65567.3418 -65566.1655 308.7184 93.0960 118.9619 458014.2949 77.5024 78.3081 PRESSURE: 818250 62.4456 78.5699 -102.233 78.5699 -184.429 -14.4271 -102.233 -14.4271 75.7483 GPRESSURE: 818250 239.355 57.7466 -146.447 239.363 -161.886 48.3233 -144.514 -207.835 -64.0883 PRESSAVG: 818250 192.57 -38.6026 -59.8227 -38.6026 213.753 109.218 -59.8227 109.218 -91.3096 GPRESSAVG: 818250 199.235 -30.1097 -62.0788 -41.998 205.346 98.3574 -66.18 118.659 -92.327 ENERGY: 818250 2887.0673 12422.4831 6551.1222 288.0239 -121100.8363 1653.1018 0.0000 0.0000 31490.5614 -65808.4766 306.6504 -65587.5269 -65584.6398 307.4226 -15.4116 4.4603 457369.4265 105.0045 104.0849 PRESSURE: 818300 546.099 20.9227 167.902 20.9227 104.316 50.825 167.902 50.825 -51.6644 GPRESSURE: 818300 587.855 -5.51973 128.474 30.7485 119.429 67.6425 230.868 3.8101 -42.2914 PRESSAVG: 818300 388.054 -58.6291 25.5569 -58.6291 -0.835774 87.6024 25.5569 87.6024 14.3112 GPRESSAVG: 818300 394.353 -57.6176 35.7195 -62.5939 -4.36289 107.939 19.783 67.1227 11.2726 ENERGY: 818300 2834.5641 12419.1845 6558.9413 269.0456 -121001.4045 1385.5464 0.0000 0.0000 31741.3573 -65792.7652 309.0926 -65570.9907 -65572.2020 309.0083 199.5837 221.6644 457534.4252 133.8430 133.7541 PRESSURE: 818350 302.97 -46.5514 -33.2735 -46.5514 88.4039 130.901 -33.2735 130.901 -98.2915 GPRESSURE: 818350 192.533 -133.801 93.5973 -33.4556 80.9043 313.306 -69.3821 227.495 81.4585 PRESSAVG: 818350 229.585 42.8655 -83.2937 42.8655 177.114 -1.90633 -83.2937 -1.90633 23.1384 GPRESSAVG: 818350 216.316 27.0837 -93.8555 57.6639 184.102 -9.68503 -82.1149 12.93 34.6562 ENERGY: 818350 2865.0034 12451.8310 6526.1124 261.6932 -121235.4846 1638.9708 0.0000 0.0000 31757.4634 -65734.4104 309.2494 -65510.3763 -65520.9214 309.8298 97.6941 118.2986 458266.3467 143.2791 145.0245 PRESSURE: 818400 292.617 13.3125 28.7251 13.3125 7.20196 283.973 28.7251 283.973 27.7344 GPRESSURE: 818400 237.628 167.453 -46.1438 87.3975 146.023 249.414 -47.4277 236.247 -1.06321 PRESSAVG: 818400 201.279 40.7178 52.9546 40.7178 237.466 118.693 52.9546 118.693 -5.71544 GPRESSAVG: 818400 202.266 54.0336 53.2228 29.9868 236.507 117.943 56.6384 114.412 -2.45056 ENERGY: 818400 2818.8091 12411.0748 6505.1819 271.6611 -121081.0848 1460.5778 0.0000 0.0000 31773.1999 -65840.5802 309.4027 -65617.6194 -65623.9799 309.1572 109.1845 127.5294 458667.6480 144.3432 145.4410 PRESSURE: 818450 123.391 60.4511 -23.2377 60.4511 16.2185 -116.789 -23.2377 -116.789 46.5203 GPRESSURE: 818450 277.334 -19.1075 -61.43 166.136 46.6691 -117.99 -93.4522 -50.034 -58.6895 PRESSAVG: 818450 201.287 26.0444 -34.0759 26.0444 85.6994 -76.4033 -34.0759 -76.4033 34.5064 GPRESSAVG: 818450 206.032 29.5031 -36.9522 29.4691 92.5681 -84.6546 -30.3621 -73.8688 25.3175 ENERGY: 818450 2842.3913 12276.7534 6520.4073 268.0110 -121174.0959 1718.8167 0.0000 0.0000 31735.3802 -65812.3360 309.0344 -65595.7233 -65579.4487 309.2363 62.0432 88.4379 458969.5818 107.1642 107.9724 PRESSURE: 818500 466.479 98.2542 176.075 98.2542 122.035 268.557 176.075 268.557 -372.6 GPRESSURE: 818500 385.054 28.6635 186.238 85.3581 290.975 250.366 183.401 198.249 -353.597 PRESSAVG: 818500 314.449 88.1699 -18.7035 88.1699 243.722 93.7114 -18.7035 93.7114 -24.1707 GPRESSAVG: 818500 306.153 83.042 -11.994 90.7059 243.219 104.346 -22.3304 85.6533 -21.8608 TIMING: 818500 CPU: 1917.81, 0.0295733/step Wall: 1917.81, 0.0295733/step, 1.50742 hours remaining, 81508 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 818500 2865.0283 12466.9106 6533.8003 265.3619 -121094.0127 1455.3265 0.0000 0.0000 31617.0928 -65890.4923 307.8825 -65666.4003 -65675.8362 308.4399 71.9716 107.4774 458972.2429 178.0002 175.8371 PRESSURE: 818550 10.1707 123.259 -265.031 123.259 6.85017 -193.682 -265.031 -193.682 -355.77 GPRESSURE: 818550 25.5765 175.088 -156.159 152.305 44.3106 -223.77 -251.074 -38.9973 -381.167 PRESSAVG: 818550 217.937 -19.3148 32.3544 -19.3148 0.0965708 91.6843 32.3544 91.6843 -15.3767 GPRESSAVG: 818550 221.739 -18.876 32.006 -20.1568 -3.75599 96.2724 25.3795 90.8614 -20.8988 ENERGY: 818550 2953.6136 12345.4595 6592.8292 255.6996 -121009.0891 1421.4493 0.0000 0.0000 31718.8279 -65721.2100 308.8732 -65501.9187 -65496.2394 308.4684 -112.9164 -103.7598 458827.8661 67.5522 65.6948 PRESSURE: 818600 162.43 -163.966 -283.572 -163.966 -23.4488 257.986 -283.572 257.986 -137.925 GPRESSURE: 818600 164.594 -140.671 -296.958 -128.076 -55.6455 347.204 -174.482 167.511 -26.7097 PRESSAVG: 818600 -45.3668 12.7683 -36.4108 12.7683 -116.717 -45.8939 -36.4108 -45.8939 -36.9918 GPRESSAVG: 818600 -40.5157 9.55275 -38.4798 11.5347 -111.231 -52.1979 -29.5688 -53.0218 -39.9107 ENERGY: 818600 2881.4997 12425.6506 6554.8811 255.6012 -121158.2683 1461.6784 0.0000 0.0000 31876.7321 -65702.2252 310.4108 -65479.2404 -65488.8448 309.9808 0.3521 27.4130 458600.9996 -66.3586 -63.8857 PRESSURE: 818650 160.896 -65.0147 -178.039 -65.0147 255.797 56.9224 -178.039 56.9224 25.1589 GPRESSURE: 818650 133.732 -52.7713 -264.429 -171.09 316.016 43.3921 -124.684 156.911 66.0016 PRESSAVG: 818650 107.193 21.9318 -102.945 21.9318 65.8049 35.6858 -102.945 35.6858 20.3019 GPRESSAVG: 818650 107.051 27.0224 -104.528 13.7445 60.0112 37.7137 -106.373 29.8147 25.7785 ENERGY: 818650 2789.0223 12405.6281 6554.5358 247.6829 -120937.9857 1472.3869 0.0000 0.0000 31831.9305 -65636.7992 309.9746 -65416.0920 -65416.6275 309.1001 147.2842 171.9163 459097.0321 64.4332 64.2802 PRESSURE: 818700 217.964 94.3034 48.9224 94.3034 -413.518 13.7604 48.9224 13.7604 2.41367 GPRESSURE: 818700 245.697 13.7291 141.609 164.604 -223.263 -15.8994 -9.92662 -31.6772 -123.953 PRESSAVG: 818700 121.374 138.493 30.5276 138.493 6.83524 2.00819 30.5276 2.00819 -66.982 GPRESSAVG: 818700 113.7 141.202 46.8927 139.059 13.1694 -6.82404 24.5563 15.4456 -68.9779 ENERGY: 818700 2866.3061 12265.0570 6567.5997 275.5265 -121143.7226 1677.9216 0.0000 0.0000 31836.8842 -65654.4275 310.0228 -65435.7500 -65427.2160 309.7554 -64.3803 -33.8398 458779.3813 20.4091 19.2972 PRESSURE: 818750 705.951 131.121 157.015 131.121 -403.813 -199.453 157.015 -199.453 -78.9448 GPRESSURE: 818750 761.337 -0.255023 77.0251 137.239 -430.854 -140.352 181.348 -242.819 -46.5167 PRESSAVG: 818750 142.186 57.2926 3.96331 57.2926 -38.9329 -33.2726 3.96331 -33.2726 56.0214 GPRESSAVG: 818750 140.668 47.8126 -8.33766 54.9185 -36.2143 -27.6107 3.40088 -37.4046 48.9349 ENERGY: 818750 2896.7441 12371.2624 6577.5456 267.8539 -120920.5120 1332.9978 0.0000 0.0000 31773.7349 -65700.3733 309.4079 -65479.6735 -65479.6217 308.7334 74.3977 94.6553 458772.7744 53.0916 51.1295 PRESSURE: 818800 142.114 -204.512 92.9054 -204.512 14.7415 -47.988 92.9054 -47.988 99.975 GPRESSURE: 818800 187.015 -111.989 89.0163 -49.7857 -66.8866 -1.67118 150.638 -17.0565 258.633 PRESSAVG: 818800 216.819 -136.66 6.15213 -136.66 85.6593 -20.1834 6.15213 -20.1834 7.27874 GPRESSAVG: 818800 216.63 -134.576 7.36054 -133.716 81.6876 -25.1709 13.9901 -24.395 12.5957 ENERGY: 818800 2870.7477 12340.0702 6545.9167 288.9368 -121309.7668 1757.3905 0.0000 0.0000 31766.1031 -65740.6019 309.3336 -65520.0825 -65520.2919 309.7504 85.6102 126.2537 458674.2473 103.2524 103.6377 PRESSURE: 818850 259.1 85.3524 187.466 85.3524 -209.855 14.4884 187.466 14.4884 -223.57 GPRESSURE: 818850 187.131 85.4828 152.172 85.7854 -109.496 151.626 186.306 -0.16868 -111.642 PRESSAVG: 818850 108.767 57.109 51.5767 57.109 77.8045 104.683 51.5767 104.683 -50.4183 GPRESSAVG: 818850 108.714 55.5125 46.4417 54.2012 82.2316 115.873 57.8618 97.2039 -52.5201 ENERGY: 818850 2826.3256 12375.6523 6552.9604 300.7487 -120942.9710 1401.4541 0.0000 0.0000 31712.2391 -65773.5909 308.8090 -65551.2603 -65558.3551 309.2770 -58.1086 -11.3357 459688.9244 45.3845 46.1419 PRESSURE: 818900 -305.448 343.094 -238.127 343.094 -118.369 344.053 -238.127 344.053 14.1041 GPRESSURE: 818900 -227.502 224.06 -299.71 319.3 -99.2225 350.406 -197.123 255.176 -75.1495 PRESSAVG: 818900 164.605 84.5093 64.9883 84.5093 1.83794 61.2425 64.9883 61.2425 -17.4796 GPRESSAVG: 818900 176.359 77.3 66.0113 88.4868 6.75866 49.4713 56.8617 69.966 -29.2715 ENERGY: 818900 2932.5251 12304.5551 6473.5836 271.7371 -120778.1636 1400.6405 0.0000 0.0000 31749.1351 -65645.9870 309.1683 -65426.3535 -65425.1129 308.8148 -136.5710 -133.9579 459635.0466 49.6543 51.2821 PRESSURE: 818950 297.526 354.644 -271.21 354.644 -295.139 -129.726 -271.21 -129.726 -675.577 GPRESSURE: 818950 263.177 432.436 -146.75 316.004 -325.988 -38.826 -219.891 -131.553 -592.555 PRESSAVG: 818950 -16.0356 30.7021 -73.9044 30.7021 45.8569 -60.8896 -73.9044 -60.8896 52.4618 GPRESSAVG: 818950 -25.6185 35.5656 -70.4475 39.7432 38.6315 -60.5249 -66.5918 -73.8028 66.1236 ENERGY: 818950 2922.1879 12351.4311 6560.4872 252.3607 -120800.5767 1272.0063 0.0000 0.0000 31904.3023 -65537.8012 310.6793 -65319.2823 -65310.6410 309.0375 -224.3967 -218.4553 459813.5116 27.4277 26.3789 WRITING COORDINATES TO DCD FILE AT STEP 819000 WRITING COORDINATES TO RESTART FILE AT STEP 819000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 819000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 819000 489.436 215.69 153.455 215.69 304.777 34.2401 153.455 34.2401 166.417 GPRESSURE: 819000 531.445 177.135 223.24 72.3508 307.66 56.0119 206.021 29.4928 201.328 PRESSAVG: 819000 28.8653 83.2593 8.69225 83.2593 11.6587 13.1007 8.69225 13.1007 -17.2085 GPRESSAVG: 819000 29.9824 91.62 12.1795 81.7209 11.5261 6.87505 -2.77949 20.5112 -18.5231 TIMING: 819000 CPU: 1932.44, 0.0292466/step Wall: 1932.44, 0.0292466/step, 1.4867 hours remaining, 81654 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 819000 2916.1056 12370.9322 6572.4017 281.0066 -120936.2257 1605.4842 0.0000 0.0000 31686.9065 -65503.3889 308.5624 -65276.7721 -65294.2786 309.4872 320.2098 346.8110 459251.5970 7.7718 7.6618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 819000 PRESSURE: 819050 -142.606 -191.167 -205.511 -191.167 216.775 155.108 -205.511 155.108 -152.808 GPRESSURE: 819050 -76.1077 -98.4444 -312.228 -212.947 237.107 105.654 -282.779 267.635 -82.8538 PRESSAVG: 819050 92.3979 55.5513 9.07768 55.5513 98.9535 54.9849 9.07768 54.9849 26.7108 GPRESSAVG: 819050 96.539 43.06 4.99464 61.4892 92.107 49.5125 6.94347 60.0461 27.5023 ENERGY: 819050 2835.8766 12380.6940 6528.7310 253.1551 -120858.2870 1399.7434 0.0000 0.0000 31906.4076 -65553.6792 310.6998 -65335.7287 -65321.7858 309.6959 -26.2129 26.0484 458495.6299 72.6874 72.0494 PRESSURE: 819100 353.341 60.9323 -145.35 60.9323 44.3438 -87.7673 -145.35 -87.7673 89.6285 GPRESSURE: 819100 410.509 98.3152 -185.572 197.597 151.694 -42.0888 -142.021 -95.7301 -35.6898 PRESSAVG: 819100 98.2829 64.9098 -139.383 64.9098 65.555 15.4045 -139.383 15.4045 1.20554 GPRESSAVG: 819100 89.9461 79.39 -152.381 72.6457 75.6705 19.2243 -127.169 12.0973 -2.35759 ENERGY: 819100 2933.8886 12515.1034 6503.5436 261.7697 -120667.0361 1215.1656 0.0000 0.0000 31625.7449 -65611.8202 307.9668 -65387.0016 -65398.9417 309.6331 162.4379 175.5044 459112.0075 55.0145 54.4197 PRESSURE: 819150 189.828 220.363 88.3017 220.363 -212.549 230.635 88.3017 230.635 -79.9681 GPRESSURE: 819150 303.157 111.229 280.159 179.549 -308.018 185.342 44.4253 343.861 0.736972 PRESSAVG: 819150 230.376 38.4584 -28.3964 38.4584 85.9357 60.3501 -28.3964 60.3501 -2.44698 GPRESSAVG: 819150 240.729 22.5914 -22.0212 44.5814 75.7919 65.7464 -36.7659 67.458 -0.400072 ENERGY: 819150 2892.3563 12430.5070 6541.1583 277.5945 -120766.6016 1193.4707 0.0000 0.0000 31989.4522 -65442.0626 311.5085 -65219.9106 -65223.2193 310.6879 -34.2295 -1.3748 458686.3652 104.6214 105.3736 PRESSURE: 819200 125.907 -369.04 216.319 -369.04 -57.7939 100.597 216.319 100.597 79.8551 GPRESSURE: 819200 138.842 -209.722 170.29 -182.309 16.1582 260.705 104.666 89.0885 86.4417 PRESSAVG: 819200 142.582 -55.6212 -18.036 -55.6212 -33.1653 114.387 -18.036 114.387 -95.3218 GPRESSAVG: 819200 142.399 -41.3851 -23.0272 -66.3702 -32.7771 115.574 -11.2323 108.112 -96.2391 ENERGY: 819200 2905.8739 12455.4497 6523.7823 270.5134 -120816.2406 1358.1382 0.0000 0.0000 31843.2794 -65459.2037 310.0851 -65234.0774 -65247.7973 310.4132 49.3228 80.4806 457992.5747 4.6983 4.4610 PRESSURE: 819250 -199.087 241.15 235.323 241.15 -142.176 -69.0315 235.323 -69.0315 46.592 GPRESSURE: 819250 -206.975 306.059 205.326 167.64 -79.2592 106.967 50.7533 -48.2204 64.9305 PRESSAVG: 819250 19.1866 -172.119 60.0238 -172.119 137.656 -2.6976 60.0238 -2.6976 73.1208 GPRESSAVG: 819250 23.227 -169.317 68.0692 -165.526 138.326 -8.06875 50.345 4.13536 63.0533 ENERGY: 819250 2840.4000 12448.2661 6564.8519 272.5834 -120711.1133 1199.1378 0.0000 0.0000 31857.0970 -65528.7772 310.2196 -65307.3777 -65306.9460 309.6398 -98.2237 -73.7679 458181.6733 76.6545 74.8688 PRESSURE: 819300 118.948 -36.1124 -40.0976 -36.1124 -144.442 188.303 -40.0976 188.303 125.498 GPRESSURE: 819300 130.232 -198.349 -81.5258 34.3687 -162.671 101.699 33.1357 187.917 164.904 PRESSAVG: 819300 67.0746 -76.2983 90.326 -76.2983 59.1025 -18.3154 90.326 -18.3154 104.743 GPRESSAVG: 819300 61.54 -84.7412 80.2391 -87.1413 55.8076 -11.5933 95.4145 -31.7642 117.432 ENERGY: 819300 2932.6423 12483.1919 6518.9077 255.4870 -120851.5750 1492.5619 0.0000 0.0000 31667.7755 -65501.0087 308.3761 -65278.4733 -65282.9609 309.4287 33.3348 44.1549 458181.4925 76.9732 78.2599 PRESSURE: 819350 -336.379 -142.463 296.008 -142.463 -415.596 193.713 296.008 193.713 -338.706 GPRESSURE: 819350 -309.442 -77.4428 306.382 -124.159 -281.524 75.3719 199.332 219.442 -423.414 PRESSAVG: 819350 61.7798 4.04784 151.865 4.04784 207.413 -17.7252 151.865 -17.7252 56.5898 GPRESSAVG: 819350 72.3772 7.11857 156.007 6.16492 202.774 -22.0899 150.799 -11.9811 46.0095 ENERGY: 819350 2956.2224 12453.8850 6523.9744 252.5705 -120819.7112 1372.3506 0.0000 0.0000 31828.4275 -65432.2809 309.9405 -65206.0984 -65224.7913 310.1721 -363.5601 -338.1265 458481.0888 108.5943 107.0536 PRESSURE: 819400 330.852 46.1532 52.7121 46.1532 180.597 35.531 52.7121 35.531 369.202 GPRESSURE: 819400 264.051 -5.1706 0.0378185 97.6758 320.583 38.6763 158.853 77.7899 299.731 PRESSAVG: 819400 294.463 0.985249 171.408 0.985249 141.656 26.4164 171.408 26.4164 53.0794 GPRESSAVG: 819400 289.701 -7.87395 170.71 1.18726 151.881 24.3772 170.1 22.6404 51.6936 ENERGY: 819400 2860.3476 12463.7586 6523.3278 251.6571 -120885.3692 1588.1638 0.0000 0.0000 31726.7720 -65471.3423 308.9506 -65251.1695 -65245.6331 309.6851 293.5500 294.7885 457830.8329 163.0659 164.4251 PRESSURE: 819450 143.837 18.6476 -49.8678 18.6476 668.609 -77.7345 -49.8678 -77.7345 -337.307 GPRESSURE: 819450 227.917 135.511 8.3552 81.6495 477.988 -58.9983 26.3031 -121.058 -203.562 PRESSAVG: 819450 140.558 -51.9776 -12.3739 -51.9776 135.071 -90.3297 -12.3739 -90.3297 155.127 GPRESSAVG: 819450 145.522 -46.7718 -18.3016 -44.3767 133.181 -88.2134 -19.2655 -83.6177 153.021 ENERGY: 819450 2893.5421 12503.1931 6506.1032 260.8764 -120796.0856 1326.4500 0.0000 0.0000 31820.8050 -65485.1157 309.8662 -65265.3252 -65259.9471 310.4676 158.3795 167.4479 458690.7732 143.5850 143.9081 PRESSURE: 819500 44.1919 -29.2406 96.4818 -29.2406 -54.9908 -124.795 96.4818 -124.795 -186.595 GPRESSURE: 819500 -13.0112 -109.175 -81.696 42.0224 112.57 -183.082 46.7268 -187.876 -252.385 PRESSAVG: 819500 67.4283 78.2384 -13.6528 78.2384 153.469 -126.302 -13.6528 -126.302 127.595 GPRESSAVG: 819500 66.6642 77.2751 -17.226 73.4938 145.734 -123.051 -13.7444 -131.469 125.818 TIMING: 819500 CPU: 1946.93, 0.0289781/step Wall: 1946.93, 0.0289781/step, 1.46903 hours remaining, 81501 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 819500 2931.4789 12396.2073 6517.5759 261.3114 -120730.8681 1248.6151 0.0000 0.0000 31971.0385 -65404.6411 311.3292 -65186.3075 -65173.5124 310.3700 -65.7980 -50.9421 458599.7765 116.1642 112.7385 PRESSURE: 819550 -87.7794 138.874 -93.564 138.874 -479.306 -211.017 -93.564 -211.017 -412.245 GPRESSURE: 819550 -64.5821 99.6352 -43.4355 42.0184 -371 -258.186 -29.1442 -317.778 -476.758 PRESSAVG: 819550 -53.0162 12.2356 51.8005 12.2356 -276.975 -30.1646 51.8005 -30.1646 -78.1226 GPRESSAVG: 819550 -59.2779 11.3693 60.3419 11.6424 -266.494 -38.3822 52.9698 -26.5768 -69.2937 ENERGY: 819550 2933.3264 12534.4238 6522.3679 270.4320 -120499.4604 1091.3050 0.0000 0.0000 31883.9973 -65263.6080 310.4816 -65042.7983 -65038.8800 309.9205 -326.4435 -304.1133 458342.8072 -136.0378 -131.6887 PRESSURE: 819600 148.462 -51.6695 265.115 -51.6695 263.589 29.5899 265.115 29.5899 106.694 GPRESSURE: 819600 231.903 -22.6948 159.675 22.8098 225.894 41.425 382.834 -81.6624 133.089 PRESSAVG: 819600 184.856 0.056797 110.794 0.056797 55.1481 29.4531 110.794 29.4531 33.3732 GPRESSAVG: 819600 184.501 4.49107 115.286 0.643781 49.5487 35.486 104.928 36.1116 38.3222 ENERGY: 819600 2886.7301 12582.3125 6562.8706 248.2715 -120613.0233 1310.6131 0.0000 0.0000 31866.2376 -65155.9880 310.3087 -64933.9616 -64931.1465 311.4137 172.9149 196.9622 457782.0953 91.1258 90.7907 PRESSURE: 819650 250.343 41.2516 210.037 41.2516 81.9305 -215.69 210.037 -215.69 184.444 GPRESSURE: 819650 290.615 -63.8591 239.434 -82.2987 161.611 -180.896 418.549 -113.534 149.74 PRESSAVG: 819650 125.492 -17.1268 100.153 -17.1268 48.3146 -17.4867 100.153 -17.4867 -25.7714 GPRESSAVG: 819650 128.161 -13.1298 100.328 -32.6978 46.4698 -20.6131 118.708 -18.2136 -29.5926 ENERGY: 819650 2923.7275 12531.4422 6576.1380 240.9973 -120856.8028 1414.6016 0.0000 0.0000 31961.3878 -65208.5083 311.2352 -64987.5264 -64979.6291 311.3852 172.2392 200.6552 458490.3080 49.3449 48.3460 PRESSURE: 819700 -27.4285 -7.13367 -90.1456 -7.13367 76.0314 126.964 -90.1456 126.964 333.298 GPRESSURE: 819700 93.6526 6.70733 -147.909 -19.1241 56.5001 66.3071 -34.7095 -22.3827 369.436 PRESSAVG: 819700 146.659 32.253 6.22241 32.253 -46.4586 -53.0671 6.22241 -53.0671 -45.2321 GPRESSAVG: 819700 153.047 27.1687 11.9323 41.2277 -45.3409 -49.9122 3.00632 -51.2805 -44.9143 ENERGY: 819700 2898.8229 12546.4250 6515.6321 255.8501 -121151.7012 1686.3826 0.0000 0.0000 31982.7475 -65265.8410 311.4432 -65041.7739 -65045.7299 311.2047 127.3003 173.1963 458756.7660 18.3228 20.9307 PRESSURE: 819750 -9.65171 -364.08 -288.217 -364.08 349.653 286.442 -288.217 286.442 -497.158 GPRESSURE: 819750 51.6033 -295.145 -269.931 -424.263 359.952 335.884 -136.436 76.4794 -486.668 PRESSAVG: 819750 218.939 58.6514 -49.2488 58.6514 161.436 101.876 -49.2488 101.876 -32.0394 GPRESSAVG: 819750 217.298 53.1186 -61.2746 56.0836 163.713 99.7598 -52.5572 92.2514 -31.5884 ENERGY: 819750 2902.6734 12493.8889 6585.2251 260.4580 -120583.6044 1235.5091 0.0000 0.0000 31802.0669 -65303.7829 309.6838 -65082.9369 -65074.5127 310.8756 -52.3856 -25.0376 460420.0772 116.1117 116.4740 PRESSURE: 819800 -72.8845 320.396 -109.914 320.396 -139.818 -76.3633 -109.914 -76.3633 111.07 GPRESSURE: 819800 -30.9274 315.843 -136.078 240.824 -28.2938 -26.6623 2.54738 74.0825 20.8423 PRESSAVG: 819800 119.295 1.58501 -21.708 1.58501 -31.442 5.63416 -21.708 5.63416 87.2225 GPRESSAVG: 819800 120.525 -5.16064 -18.1205 7.47049 -33.9628 13.3017 -20.5235 11.8426 82.6849 ENERGY: 819800 2946.2073 12493.2521 6580.4332 263.6479 -120706.0273 1376.5403 0.0000 0.0000 31815.6976 -65230.2490 309.8165 -65008.5887 -65005.7916 310.5090 -33.8773 -12.7930 459601.5069 58.3584 56.4156 PRESSURE: 819850 -40.7833 -231.937 360.975 -231.937 51.1021 75.5055 360.975 75.5055 109.649 GPRESSURE: 819850 107.861 -359.259 386.537 -241.595 6.81979 67.4276 144.446 219.918 28.8354 PRESSAVG: 819850 48.8301 30.1824 -29.9559 30.1824 88.3411 89.2454 -29.9559 89.2454 55.6386 GPRESSAVG: 819850 41.0987 44.955 -39.2243 21.234 86.1252 74.851 -29.5535 91.5405 60.4322 ENERGY: 819850 2868.1531 12490.9830 6530.7499 263.0319 -121002.0875 1628.6927 0.0000 0.0000 32000.7215 -65219.7554 311.6182 -64999.0300 -64990.2555 311.5687 39.9894 47.8388 459700.2612 64.2699 62.5520 PRESSURE: 819900 -170.776 46.1478 -13.2142 46.1478 9.01853 123.514 -13.2142 123.514 214.078 GPRESSURE: 819900 -179.339 -17.7034 134.437 38.0139 42.6734 161.236 109.129 101.246 215.084 PRESSAVG: 819900 102.79 -39.2345 -38.8679 -39.2345 -2.5233 22.4262 -38.8679 22.4262 86.4821 GPRESSAVG: 819900 104.531 -42.6834 -27.104 -34.2876 -5.81973 23.9303 -38.6444 22.5657 88.7306 ENERGY: 819900 2928.3722 12475.0521 6539.8682 252.8976 -120821.5591 1571.5432 0.0000 0.0000 31717.8357 -65335.9901 308.8635 -65115.6313 -65103.8291 310.7620 17.4402 26.1393 460864.7812 62.2497 62.4805 PRESSURE: 819950 -187.325 65.3235 63.3559 65.3235 -159.418 155.572 63.3559 155.572 153.594 GPRESSURE: 819950 -151.459 -51.7013 6.20898 191.266 -61.7951 237.565 -102.021 124.177 96.4802 PRESSAVG: 819950 -119.865 30.699 -140.986 30.699 -116.099 163.928 -140.986 163.928 -63.7064 GPRESSAVG: 819950 -111.233 24.9149 -149.471 31.2032 -117.636 166.831 -141.337 160.284 -66.1294 ENERGY: 819950 2883.7188 12481.4166 6510.1137 263.2224 -121081.2019 1583.7936 0.0000 0.0000 31865.8182 -65493.1185 310.3046 -65274.5656 -65259.6623 310.0649 -64.3828 -38.9247 460242.9688 -99.8904 -98.3328 PRESSURE: 820000 186.474 -501.319 334.717 -501.319 45.1066 -116.725 334.717 -116.725 -465.877 GPRESSURE: 820000 192.967 -288.575 330.032 -441.009 125.66 -100.998 170.755 -194.988 -457.81 PRESSAVG: 820000 -110.572 -40.8904 -58.8537 -40.8904 51.3388 124.256 -58.8537 124.256 17.2892 GPRESSAVG: 820000 -108.538 -34.9073 -59.1265 -35.7374 52.9443 125.579 -59.0632 119.012 17.9263 TIMING: 820000 CPU: 1961.35, 0.0288494/step Wall: 1961.35, 0.0288494/step, 1.4585 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: 820000 2927.2904 12397.7010 6563.9666 258.4238 -120718.0412 1256.1704 0.0000 0.0000 31719.5716 -65594.9175 308.8804 -65375.1053 -65367.0902 309.1244 -78.0987 -46.3940 460763.6994 -13.9812 -12.5557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 820000 WRITING COORDINATES TO DCD FILE AT STEP 820000 WRITING COORDINATES TO RESTART FILE AT STEP 820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 820050 169.045 -269.727 -431.4 -269.727 203.769 -124.634 -431.4 -124.634 324.923 GPRESSURE: 820050 316.996 -216.8 -363.493 -325.721 139.378 -205.001 -499.555 -170.48 289.78 PRESSAVG: 820050 60.6927 -31.1775 -83.9608 -31.1775 82.1794 57.3042 -83.9608 57.3042 -68.4154 GPRESSAVG: 820050 57.9875 -22.3246 -90.7274 -32.6214 78.9085 59.9061 -84.4242 63.9557 -65.3291 ENERGY: 820050 2908.7739 12488.2325 6525.6817 269.6115 -121027.5918 1512.1384 0.0000 0.0000 31879.2930 -65443.8609 310.4358 -65223.7760 -65220.4740 309.5587 232.5790 248.7178 460101.3366 24.8189 23.8556 PRESSURE: 820100 -245.804 30.4208 -194.388 30.4208 143.952 290.116 -194.388 290.116 201.707 GPRESSURE: 820100 -162.757 29.7764 -294.585 37.7968 146.43 83.5119 -346.676 287.594 204.45 PRESSAVG: 820100 36.6329 13.0514 -105.163 13.0514 80.4192 68.0158 -105.163 68.0158 -23.5626 GPRESSAVG: 820100 45.0186 10.6793 -104.782 12.2975 79.3355 59.3737 -110.749 61.4455 -24.0462 ENERGY: 820100 2856.3808 12484.5771 6660.1197 253.0313 -121190.2022 1653.4213 0.0000 0.0000 31865.5978 -65417.0741 310.3024 -65199.0250 -65186.9776 309.9353 33.2850 62.7079 460469.1778 31.1632 33.4360 PRESSURE: 820150 99.9722 391.476 -157.501 391.476 -159.907 90.6624 -157.501 90.6624 503.926 GPRESSURE: 820150 61.7253 277.936 -230.725 328.194 -44.1248 255.477 -159.109 102.099 441.757 PRESSAVG: 820150 -112.64 4.83183 -49.6117 4.83183 -6.79376 47.2552 -49.6117 47.2552 -86.2398 GPRESSAVG: 820150 -117.865 5.61818 -49.5299 -0.91553 -8.56805 54.7541 -49.9224 40.8199 -80.7363 ENERGY: 820150 2925.0597 12416.6255 6519.8542 277.4717 -121152.3851 1616.0048 0.0000 0.0000 31992.2936 -65405.0756 311.5362 -65183.1053 -65182.7735 310.2177 147.9972 153.1192 460139.8132 -68.5579 -69.0564 PRESSURE: 820200 -237.517 -77.0728 -179.746 -77.0728 -128.483 377.369 -179.746 377.369 -357.459 GPRESSURE: 820200 -250.661 -16.9034 5.60345 -190.187 -96.0754 374.17 -176.227 393.796 -338.104 PRESSAVG: 820200 -161.054 72.0409 67.0986 72.0409 -180.418 37.9225 67.0986 37.9225 -11.3396 GPRESSAVG: 820200 -164.115 80.2458 65.009 66.948 -177.03 23.6561 78.8069 45.8701 -12.6009 ENERGY: 820200 2852.7543 12475.7853 6561.3427 264.0521 -120992.1398 1411.6306 0.0000 0.0000 32079.8268 -65346.7480 312.3886 -65124.9810 -65119.3902 311.4683 -241.1528 -228.2801 460659.1593 -117.6040 -117.9153 PRESSURE: 820250 333.289 163.607 114.6 163.607 128.883 -64.6566 114.6 -64.6566 16.333 GPRESSURE: 820250 315.963 315.758 107.083 139.92 165.181 -88.2322 36.2939 26.4667 68.204 PRESSAVG: 820250 54.871 -13.3844 -43.4475 -13.3844 7.1884 -95.5148 -43.4475 -95.5148 -0.657493 GPRESSAVG: 820250 60.3912 -12.0072 -41.9664 -7.94225 5.53528 -91.7678 -46.4194 -98.2348 0.175291 ENERGY: 820250 2941.1942 12497.0113 6542.2444 282.0366 -120850.3421 1368.8687 0.0000 0.0000 31898.8768 -65320.1102 310.6265 -65100.2923 -65087.2874 310.1943 159.5017 183.1161 460190.2376 20.4673 22.0339 PRESSURE: 820300 22.9968 -58.1561 54.8608 -58.1561 -164.922 356.78 54.8608 356.78 9.89947 GPRESSURE: 820300 98.7475 -174.134 61.1983 -62.8658 -83.7388 410.833 183.162 298.721 -54.9632 PRESSAVG: 820300 52.3814 147.801 -46.9665 147.801 -181.956 192.437 -46.9665 192.437 -38.0192 GPRESSAVG: 820300 60.0736 152.654 -43.1835 136.724 -183.721 191.048 -51.305 178.542 -41.5809 ENERGY: 820300 2900.6927 12550.9887 6577.7008 277.6324 -121406.5528 1725.1122 0.0000 0.0000 31980.2032 -65394.2227 311.4184 -65171.6455 -65172.3311 310.4236 -44.0087 -13.3182 459896.2738 -55.8645 -55.0760 PRESSURE: 820350 89.0798 302.466 201.033 302.466 -26.6484 -139.504 201.033 -139.504 -18.5758 GPRESSURE: 820350 11.9679 304.28 93.5336 364.007 28.4596 -102.548 169.702 -107.965 40.2228 PRESSAVG: 820350 -51.666 45.1632 -56.4863 45.1632 -114.913 6.67119 -56.4863 6.67119 -71.6548 GPRESSAVG: 820350 -59.5167 32.7201 -58.0228 57.8548 -107.917 5.43096 -55.7891 24.1114 -69.8743 ENERGY: 820350 2846.0616 12468.3797 6542.5158 250.2776 -120712.2022 1498.9570 0.0000 0.0000 31773.6291 -65332.3813 309.4068 -65109.2926 -65111.4982 310.3569 14.6185 26.8834 460127.8110 -79.4112 -79.1027 LDB: TIME 1979.66 LOAD: AVG 2.64704 MAX 2.81363 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.806355 LDB: TIME 1979.66 LOAD: AVG 2.64704 MAX 2.69995 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.806355 PRESSURE: 820400 -238.244 190.115 -184.339 190.115 -629.029 141.034 -184.339 141.034 416.529 GPRESSURE: 820400 -199.055 201.612 -100.205 169.581 -419.286 62.776 -173.144 244.245 263.548 PRESSAVG: 820400 20.0651 4.12676 -65.139 4.12676 -96.7875 79.3927 -65.139 79.3927 -2.65177 GPRESSAVG: 820400 17.8506 9.67822 -58.6292 6.43408 -94.2055 87.9955 -54.6799 75.9783 -6.0537 ENERGY: 820400 2896.6280 12563.6828 6537.5961 254.7067 -120909.6510 1349.0869 0.0000 0.0000 31894.4320 -65413.5186 310.5832 -65196.9967 -65173.6313 310.6346 -150.2480 -118.2641 459549.0479 -26.4580 -27.4695 PRESSURE: 820450 45.0092 53.0818 72.5318 53.0818 192.948 -167.122 72.5318 -167.122 239.83 GPRESSURE: 820450 75.0955 156.743 127.499 -78.1412 195.884 -101.497 80.478 -48.2662 252.475 PRESSAVG: 820450 117.187 62.4815 -75.2946 62.4815 138.622 130.207 -75.2946 130.207 108.385 GPRESSAVG: 820450 124.273 78.361 -69.2496 46.5416 135.085 126.852 -87.2224 139.045 97.6322 ENERGY: 820450 2937.6532 12414.1484 6551.6951 292.7379 -120824.4454 1466.1850 0.0000 0.0000 31900.0300 -65261.9959 310.6377 -65038.7772 -65042.6836 311.1593 159.2623 174.4850 460216.0859 121.3977 118.9968 PRESSURE: 820500 111.553 -185.458 224.213 -185.458 -164.533 49.7428 224.213 49.7428 -5.59462 GPRESSURE: 820500 30.4631 -44.689 153.764 -98.6185 -44.2987 15.9454 244.204 2.69656 80.2954 PRESSAVG: 820500 -137.072 -9.20184 -20.7915 -9.20184 -72.4641 -3.56179 -20.7915 -3.56179 -52.7451 GPRESSAVG: 820500 -143.995 -12.022 -11.0071 -4.47757 -75.2319 -0.183691 -31.1392 -8.76076 -41.6099 TIMING: 820500 CPU: 1975.85, 0.0289877/step Wall: 1975.85, 0.0289877/step, 1.46147 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: 820500 2903.7876 12545.3670 6560.6696 287.2012 -121171.1716 1667.1611 0.0000 0.0000 31842.4277 -65364.5574 310.0768 -65138.7957 -65151.1215 311.1938 -19.5249 22.1532 460201.2167 -87.4270 -86.9456 PRESSURE: 820550 -301.389 -181.067 158.494 -181.067 -68.0591 -237.187 158.494 -237.187 -103.819 GPRESSURE: 820550 -374.408 -182.676 168.822 -61.1343 -88.5619 -171.342 180.839 -225.376 50.7995 PRESSAVG: 820550 144.209 -77.9044 49.7626 -77.9044 -111.602 112.473 49.7626 112.473 -45.7395 GPRESSAVG: 820550 147.978 -75.9899 48.3129 -74.7145 -107.446 99.0518 67.6138 112.63 -46.7723 ENERGY: 820550 2885.9854 12478.6128 6535.4237 236.3857 -120758.4122 1395.2045 0.0000 0.0000 31941.6330 -65285.1671 311.0428 -65063.3479 -65062.9498 310.1755 -157.7557 -137.3900 460474.9861 -4.3776 -2.0802 PRESSURE: 820600 -63.2753 -27.5103 -131.88 -27.5103 -119.482 171.216 -131.88 171.216 -401.122 GPRESSURE: 820600 2.78064 -127.021 -214.037 10.8306 -197.557 155.165 -148.392 141.621 -432.823 PRESSAVG: 820600 -0.0872179 36.9613 107.144 36.9613 -48.8295 -37.5814 107.144 -37.5814 19.9156 GPRESSAVG: 820600 2.80262 24.1367 114.713 31.0943 -56.8534 -27.2176 98.603 -40.1616 17.0469 ENERGY: 820600 2919.0965 12469.6119 6542.9428 267.7817 -120803.8599 1192.2348 0.0000 0.0000 31970.5254 -65441.6667 311.3242 -65220.5169 -65214.0405 310.6174 -194.6263 -209.1997 460672.8942 -9.6670 -12.3346 PRESSURE: 820650 226.666 13.6638 -358.826 13.6638 169.609 -170.034 -358.826 -170.034 -278.96 GPRESSURE: 820650 169.839 87.0687 -395.657 -141.922 222.617 -370.506 -285.538 -145.421 -213.556 PRESSAVG: 820650 -22.4616 -70.5696 -14.3689 -70.5696 -35.8183 263.184 -14.3689 263.184 23.3617 GPRESSAVG: 820650 -27.2646 -65.753 -23.1523 -86.3952 -30.4561 256.515 -2.56877 275.857 17.4744 ENERGY: 820650 2985.8519 12429.1807 6563.0392 256.0181 -120944.0607 1395.0636 0.0000 0.0000 31755.7042 -65559.2029 309.2323 -65339.5957 -65329.3871 309.4064 39.1052 59.6334 460460.9207 -11.6394 -13.4154 PRESSURE: 820700 -297.987 -146.319 -351.041 -146.319 -278.759 -188.627 -351.041 -188.627 -282.235 GPRESSURE: 820700 -275.839 -195.819 -304.039 -116.738 -302.443 -139.674 -229.341 -277.171 -179.851 PRESSAVG: 820700 102.332 -14.2858 20.6042 -14.2858 0.337123 66.1289 20.6042 66.1289 -38.1678 GPRESSAVG: 820700 98.4927 -18.8456 23.5437 -0.0269111 -0.900739 66.7363 5.64406 55.4225 -33.0049 ENERGY: 820700 2865.3070 12532.8521 6591.3710 281.2918 -121150.0088 1526.2359 0.0000 0.0000 31775.4300 -65577.5209 309.4244 -65356.5685 -65353.0706 309.6874 -286.3272 -252.7111 460512.4430 21.5006 21.5290 PRESSURE: 820750 187.264 125.64 411.48 125.64 -24.465 -97.1143 411.48 -97.1143 -70.9732 GPRESSURE: 820750 206.688 25.8498 284.367 134.906 -44.3849 -34.7625 426.126 5.25996 8.06451 PRESSAVG: 820750 -54.4271 96.8195 15.4619 96.8195 -132.164 122.28 15.4619 122.28 -41.6605 GPRESSAVG: 820750 -54.0054 88.8713 6.32082 96.1867 -139.585 125.754 28.1512 127.212 -38.0001 ENERGY: 820750 2892.1353 12440.1491 6646.9167 263.2192 -121231.4841 1571.9302 0.0000 0.0000 31861.3990 -65555.7345 310.2615 -65336.0469 -65330.0099 309.8840 30.6086 56.7893 460553.2428 -76.0840 -77.1968 PRESSURE: 820800 29.3642 287.321 152.528 287.321 -340.179 227.684 152.528 227.684 33.5891 GPRESSURE: 820800 -39.2817 195.214 250.55 240.219 -238.198 183.321 56.3409 205.523 68.0949 PRESSAVG: 820800 134.75 26.6057 -22.2335 26.6057 17.6052 143.885 -22.2335 143.885 -46.0872 GPRESSAVG: 820800 129.862 23.268 -22.3016 23.0645 23.0645 146.845 -28.5861 133.74 -52.3508 ENERGY: 820800 2899.3975 12504.6436 6637.3779 260.3680 -121209.8736 1588.7611 0.0000 0.0000 31763.0125 -65556.3130 309.3035 -65333.6297 -65342.9003 309.8090 -92.4087 -69.7949 460522.9735 35.4225 33.5252 PRESSURE: 820850 382.574 -123.029 -191.648 -123.029 367.073 32.2781 -191.648 32.2781 547.022 GPRESSURE: 820850 452.96 -222.814 -123.526 -66.3224 314.564 126.145 -208.755 136.862 635.763 PRESSAVG: 820850 31.1178 -78.1987 -23.7815 -78.1987 90.9124 129.529 -23.7815 129.529 136.919 GPRESSAVG: 820850 32.3175 -64.3969 -10.2549 -78.6604 89.7362 117.472 -29.8937 153.294 137.297 ENERGY: 820850 2787.5847 12428.4072 6564.5615 267.8312 -121378.1339 1884.8788 0.0000 0.0000 31837.7189 -65607.1516 310.0309 -65383.7122 -65394.9545 310.2308 432.2230 467.7624 459737.2805 86.3164 86.4501 PRESSURE: 820900 241.495 95.087 -11.2418 95.087 -201.076 368.742 -11.2418 368.742 -406.601 GPRESSURE: 820900 177.942 159.832 -189.026 90.6165 -132.013 374.244 13.0954 342.763 -373.289 PRESSAVG: 820900 -117.117 -59.8297 -120.555 -59.8297 -37.787 -11.3775 -120.555 -11.3775 25.1905 GPRESSAVG: 820900 -121.299 -68.4516 -126.687 -55.0238 -36.6581 0.949689 -133.935 -24.1224 26.8961 ENERGY: 820900 2871.9603 12319.7537 6560.4862 257.1117 -120903.1753 1491.7981 0.0000 0.0000 31722.1286 -65679.9368 308.9053 -65457.4261 -65465.1154 309.3837 -122.0605 -109.1199 460838.8777 -43.2379 -43.6869 PRESSURE: 820950 150.227 -296.773 -57.7405 -296.773 193.245 211.724 -57.7405 211.724 -17.9288 GPRESSURE: 820950 139.627 -380.569 -31.2487 -211.474 94.3281 37.0766 -67.8557 171.539 105.432 PRESSAVG: 820950 41.0752 -22.7258 0.221491 -22.7258 -0.362451 78.8731 0.221491 78.8731 -8.43525 GPRESSAVG: 820950 49.8475 -15.8789 -3.34242 -25.4959 -1.76447 66.604 23.6367 75.8555 -14.1954 ENERGY: 820950 2875.1186 12388.3695 6534.1203 285.9529 -120631.1761 1271.8613 0.0000 0.0000 31533.7494 -65742.0040 307.0709 -65521.4324 -65524.7893 308.2508 108.5144 113.1291 460453.7624 10.7592 11.2959 WRITING COORDINATES TO DCD FILE AT STEP 821000 WRITING COORDINATES TO RESTART FILE AT STEP 821000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 821000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 821000 197.949 -220.556 -14.8928 -220.556 -9.96479 -453.705 -14.8928 -453.705 162.435 GPRESSURE: 821000 221.446 -518.479 -10.2857 -129.629 -7.98988 -457.195 -3.84296 -470.644 216.79 PRESSAVG: 821000 -45.5875 -0.241689 -11.5104 -0.241689 -8.07576 -77.4568 -11.5104 -77.4568 26.0048 GPRESSAVG: 821000 -49.0609 -18.5263 -4.98564 8.20844 -9.54012 -66.8246 -11.8231 -82.6376 27.8566 TIMING: 821000 CPU: 1990.27, 0.0288582/step Wall: 1990.27, 0.0288582/step, 1.45092 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: 821000 2819.5688 12451.1666 6565.8326 270.8198 -121001.4147 1633.6078 0.0000 0.0000 31629.6258 -65630.7933 308.0046 -65411.3574 -65408.8601 308.5744 116.8061 143.4154 460081.4031 -9.2195 -10.2481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 821000 PRESSURE: 821050 -372.086 -63.3711 -292.859 -63.3711 -44.1963 -361.381 -292.859 -361.381 -606.043 GPRESSURE: 821050 -196.605 61.0659 -216.527 -211.764 -130.242 -365.327 -363.987 -330.067 -592.107 PRESSAVG: 821050 135.034 -40.0048 -100.645 -40.0048 -111.247 -50.0441 -100.645 -50.0441 -104.072 GPRESSAVG: 821050 136.047 -34.1638 -105.88 -50.6514 -112.412 -47.346 -114.608 -47.7888 -104.918 ENERGY: 821050 2953.9007 12362.0673 6524.3573 253.7445 -121069.1561 1638.4763 0.0000 0.0000 31778.6506 -65557.9593 309.4557 -65340.2485 -65326.7492 309.5286 -340.7750 -306.3179 461634.6911 -26.7616 -27.0942 PRESSURE: 821100 -168.02 130.008 -89.782 130.008 538.903 -67.6197 -89.782 -67.6197 185.133 GPRESSURE: 821100 -74.9739 86.204 -31.1283 13.9539 581.475 52.6681 68.8993 59.9029 110.272 PRESSAVG: 821100 -2.85105 -100.736 -52.0002 -100.736 307.895 -26.6964 -52.0002 -26.6964 -26.431 GPRESSAVG: 821100 5.18409 -103.11 -41.517 -96.2637 308.49 -19.1411 -39.6403 -28.5742 -29.419 ENERGY: 821100 2817.9520 12366.0346 6473.3243 262.5575 -120918.8150 1633.0790 0.0000 0.0000 31795.6714 -65570.1963 309.6215 -65351.0808 -65342.9381 309.3062 185.3387 205.5909 460967.9492 92.8709 94.7515 PRESSURE: 821150 -245.914 87.0533 -41.9086 87.0533 -36.3055 154.492 -41.9086 154.492 -628.599 GPRESSURE: 821150 -243.695 103.899 16.1294 77.0824 -3.706 200.588 -43.5877 -8.19836 -594.208 PRESSAVG: 821150 167.715 -18.7454 -116.147 -18.7454 35.4834 110.1 -116.147 110.1 -1.61795 GPRESSAVG: 821150 168.148 -23.2136 -135.38 -22.5113 30.4674 109.719 -111.036 112.218 -2.16007 ENERGY: 821150 2870.4340 12433.3745 6561.5395 266.0229 -120519.0693 1276.0073 0.0000 0.0000 31695.0102 -65416.6809 308.6413 -65195.2107 -65196.4010 309.8988 -303.6060 -280.5364 461101.0992 67.1935 65.4853 PRESSURE: 821200 274.235 -32.6368 -131.007 -32.6368 -173.459 303.731 -131.007 303.731 2.12909 GPRESSURE: 821200 189.796 -45.1173 -86.7164 50.6761 -69.0769 343.855 -202.792 192.665 141.62 PRESSAVG: 821200 -37.7828 -52.3752 -43.7795 -52.3752 19.6384 120.572 -43.7795 120.572 15.2117 GPRESSAVG: 821200 -41.4851 -46.5127 -23.4771 -57.5354 22.4695 107.687 -48.9076 124.946 13.1315 ENERGY: 821200 2904.2720 12320.8755 6528.1363 273.1630 -120999.7868 1629.4170 0.0000 0.0000 31813.8134 -65530.1097 309.7982 -65310.3418 -65301.1146 310.1681 34.3015 87.4464 459670.7248 -0.9776 -1.9614 PRESSURE: 821250 -601.515 -100.058 26.0656 -100.058 145.924 235.704 26.0656 235.704 84.5786 GPRESSURE: 821250 -502.162 -204.044 188.185 -91.009 158.591 270.479 -90.6793 249.921 7.17654 PRESSAVG: 821250 90.4855 -18.4898 -27.8011 -18.4898 -6.35763 26.2084 -27.8011 26.2084 9.36684 GPRESSAVG: 821250 93.411 -22.1396 -35.9578 -16.1351 -6.71884 24.5106 -17.0668 25.8101 10.0002 ENERGY: 821250 2978.1885 12259.0751 6522.6259 258.0085 -120820.7839 1441.0558 0.0000 0.0000 31756.7141 -65605.1161 309.2421 -65387.7516 -65372.7838 309.4581 -123.6710 -112.1315 459613.3125 31.1649 32.2308 PRESSURE: 821300 88.0716 116.697 249.472 116.697 -483.103 361.294 249.472 361.294 153.914 GPRESSURE: 821300 204.314 52.8598 125.133 165.433 -354.059 341.392 114.449 237.387 -40.455 PRESSAVG: 821300 -32.3504 81.3581 -0.563244 81.3581 49.8585 -15.8665 -0.563244 -15.8665 -17.9931 GPRESSAVG: 821300 -32.5537 89.7254 3.18467 79.0175 55.6919 8.18554 -17.4811 -27.5163 -23.2678 ENERGY: 821300 2891.2088 12396.3071 6520.6954 251.6952 -120747.9903 1307.8427 0.0000 0.0000 31791.4565 -65588.7846 309.5804 -65362.9446 -65380.8475 309.3916 -80.3727 -63.4002 459142.2253 -0.1617 -0.0432 PRESSURE: 821350 -68.7792 -61.0279 -414.279 -61.0279 -155.728 -376.157 -414.279 -376.157 -146.5 GPRESSURE: 821350 -124.615 -116.348 -418.857 -31.2458 -27.4846 -317.323 -261.768 -292.294 -130.606 PRESSAVG: 821350 -87.2895 -25.3154 -79.744 -25.3154 150.459 -55.0957 -79.744 -55.0957 98.6325 GPRESSAVG: 821350 -93.2612 -25.8619 -70.9611 -19.8793 150.438 -72.2608 -81.3765 -41.2323 110.271 ENERGY: 821350 2868.3711 12454.8257 6523.1753 263.4124 -120562.2344 1147.9998 0.0000 0.0000 31688.4114 -65616.0386 308.5770 -65394.7173 -65394.6894 309.9260 -123.6689 -94.2354 459848.0497 53.9338 55.8159 PRESSURE: 821400 158.989 -335.214 -82.8165 -335.214 78.0525 -1.65074 -82.8165 -1.65074 -22.759 GPRESSURE: 821400 248.376 -303.489 -63.0394 -232.161 -10.29 -169.572 -58.0616 -15.8198 113.844 PRESSAVG: 821400 -201.213 -111.977 -70.4995 -111.977 -112.191 2.02842 -70.4995 2.02842 55.9597 GPRESSAVG: 821400 -194.12 -124.267 -84.8215 -96.2683 -108.294 -5.6922 -66.0106 5.19314 51.1421 ENERGY: 821400 2863.5011 12481.9255 6578.7104 276.6414 -120460.9319 1177.6449 0.0000 0.0000 31525.7746 -65556.7339 306.9933 -65336.5614 -65337.1530 309.0785 71.4275 117.3101 460744.9079 -85.8148 -83.7574 PRESSURE: 821450 181.147 -408.631 -69.8242 -408.631 728.383 -23.9152 -69.8242 -23.9152 -65.0858 GPRESSURE: 821450 108.076 -368.016 -116.147 -370.145 779.75 -2.12558 18.1994 -143.397 31.2718 PRESSAVG: 821450 -87.6128 -55.54 -17.0813 -55.54 -23.1629 96.8426 -17.0813 96.8426 -30.3387 GPRESSAVG: 821450 -88.6846 -42.1342 -4.54006 -62.5312 -16.8599 103.602 -21.3111 86.2866 -31.0295 ENERGY: 821450 2842.4890 12307.6264 6528.5863 272.8734 -120828.1460 1543.2679 0.0000 0.0000 31826.5855 -65506.7175 309.9225 -65288.1382 -65278.5935 308.8302 281.4817 306.3662 460123.8229 -47.0381 -45.5247 PRESSURE: 821500 -342.481 -6.39104 -60.5685 -6.39104 -67.1769 107.174 -60.5685 107.174 -209.236 GPRESSURE: 821500 -212.182 10.0125 -46.629 10.9323 -164.245 183.634 -0.302656 -30.5448 -195.839 PRESSAVG: 821500 -52.0476 -17.0947 -58.268 -17.0947 40.2618 -12.8218 -58.268 -12.8218 25.8051 GPRESSAVG: 821500 -49.2916 -28.7066 -60.0313 -20.7565 36.132 -17.6988 -48.0814 6.38645 16.5324 TIMING: 821500 CPU: 2004.79, 0.0290297/step Wall: 2004.79, 0.0290297/step, 1.45552 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: 821500 2842.8330 12372.5712 6538.1852 289.0264 -120756.3920 1350.5824 0.0000 0.0000 31876.4244 -65486.7694 310.4078 -65263.9098 -65271.6376 310.0336 -206.2981 -190.7553 460422.7193 4.6731 1.1242 PRESSURE: 821550 -324.085 103.364 46.3569 103.364 -414.769 90.9677 46.3569 90.9677 247.164 GPRESSURE: 821550 -295.973 264.686 -36.7826 104.48 -390.481 -48.3785 49.6644 129.205 278.531 PRESSAVG: 821550 73.0706 84.2435 -78.1102 84.2435 21.5794 14.4223 -78.1102 14.4223 80.443 GPRESSAVG: 821550 66.9906 94.3289 -72.9556 76.3223 23.9839 7.68587 -80.4106 4.69992 90.8298 ENERGY: 821550 2934.9268 12383.1926 6525.9914 270.9958 -120893.4813 1516.8208 0.0000 0.0000 31827.8326 -65433.7213 309.9347 -65212.3558 -65212.3053 310.6901 -163.8966 -135.9739 459686.3419 58.3644 60.6015 PRESSURE: 821600 -320.273 7.60717 320.156 7.60717 483.17 39.1893 320.156 39.1893 569.701 GPRESSURE: 821600 -73.6017 -66.9271 286.719 117.237 424.295 105.928 365.409 -180.32 450.482 PRESSAVG: 821600 32.4494 102.282 -68.5148 102.282 -10.1184 103.922 -68.5148 103.922 -53.9775 GPRESSAVG: 821600 29.3427 99.4107 -78.7738 117.186 -11.4376 110.893 -65.3032 95.2779 -54.0366 ENERGY: 821600 2807.3279 12301.1551 6424.0888 269.4202 -120908.4458 1636.7100 0.0000 0.0000 32053.1977 -65416.5461 312.1292 -65197.5139 -65187.7598 310.7918 244.1995 267.0585 459706.2200 -10.5488 -12.0438 PRESSURE: 821650 -176.722 262.901 142.355 262.901 -498.708 28.6558 142.355 28.6558 -296.512 GPRESSURE: 821650 -216.96 215.498 57.2516 73.5746 -433.137 26.7757 141.393 11.3482 -227.872 PRESSAVG: 821650 -56.5907 -48.9533 72.8012 -48.9533 31.0344 -23.1038 72.8012 -23.1038 -7.7607 GPRESSAVG: 821650 -51.7978 -46.4052 83.1619 -57.1498 29.7994 -15.848 70.6845 -18.3986 -7.70488 ENERGY: 821650 2868.3732 12502.9553 6565.0369 250.0479 -120843.7453 1401.6823 0.0000 0.0000 31938.7432 -65316.9064 311.0147 -65097.9015 -65086.7063 310.3086 -323.9808 -292.6561 460163.9609 -11.1057 -9.9011 PRESSURE: 821700 -169.572 125.321 166.472 125.321 -7.51675 83.7604 166.472 83.7604 -707.357 GPRESSURE: 821700 -163.411 105.453 186.416 165.073 -39.4221 -20.0037 202.537 174.483 -544.143 PRESSAVG: 821700 -24.6419 40.7945 151.713 40.7945 12.9835 34.4791 151.713 34.4791 -80.173 GPRESSAVG: 821700 -23.3497 37.7679 143.629 46.0269 14.6934 34.3976 139.843 20.7892 -77.0474 ENERGY: 821700 2973.3959 12428.5573 6485.6970 273.3739 -120917.9989 1549.9489 0.0000 0.0000 31783.5194 -65423.5066 309.5032 -65201.8369 -65201.0045 310.4753 -294.8154 -248.9922 461027.4042 -30.6104 -28.5679 PRESSURE: 821750 69.87 -156.874 -141.807 -156.874 34.9925 208.439 -141.807 208.439 102.084 GPRESSURE: 821750 152.768 -121.395 -261.593 -55.1513 109.372 240.652 31.1346 245.652 56.6779 PRESSAVG: 821750 16.8186 -18.5037 -86.1499 -18.5037 -55.7112 23.6321 -86.1499 23.6321 -104.878 GPRESSAVG: 821750 23.5063 -14.032 -85.2807 -22.967 -64.7417 15.2295 -78.7087 42.799 -97.7495 ENERGY: 821750 2883.3209 12412.0632 6460.4343 245.9998 -120595.5511 1541.7493 0.0000 0.0000 31744.3852 -65307.5984 309.1221 -65085.6588 -65085.7876 310.6164 68.9823 106.2725 460420.7539 -47.9235 -46.3283 PRESSURE: 821800 249.918 125.911 -27.8193 125.911 -372.927 -218.001 -27.8193 -218.001 -255.94 GPRESSURE: 821800 209.01 -11.3473 -18.4336 129.713 -218.485 -49.8803 -105.412 -315.38 -235.58 PRESSAVG: 821800 -120.357 -81.7769 -109.123 -81.7769 -15.3372 48.0124 -109.123 48.0124 5.05305 GPRESSAVG: 821800 -115.548 -89.4579 -99.2942 -78.6035 -13.0561 62.9373 -110.964 28.6931 -4.33594 ENERGY: 821800 2930.9589 12438.0351 6525.5860 263.9911 -120376.1399 1325.9507 0.0000 0.0000 31798.5370 -65093.0812 309.6494 -64868.9071 -64878.5357 310.4147 -126.3163 -81.6850 460759.9595 -43.5470 -44.3135 PRESSURE: 821850 16.3205 -109.097 -55.3367 -109.097 -530.724 315.683 -55.3367 315.683 -248.465 GPRESSURE: 821850 79.2835 -109.642 -21.8705 73.4332 -435.347 209.98 1.14733 510.455 -308.606 PRESSAVG: 821850 -91.852 -118.045 -0.272174 -118.045 -59.6229 15.623 -0.272174 15.623 -118.504 GPRESSAVG: 821850 -96.5489 -109.041 -10.2403 -121.069 -55.8687 15.085 0.527369 29.9354 -114.879 ENERGY: 821850 2927.0409 12465.0483 6511.9133 264.7396 -120518.2644 1326.2610 0.0000 0.0000 31871.3318 -65151.9296 310.3583 -64923.6329 -64945.3945 311.2567 -254.2895 -221.5563 460398.2406 -89.9930 -89.0989 PRESSURE: 821900 -44.7177 -90.6117 18.7895 -90.6117 -87.3281 -145.672 18.7895 -145.672 211.935 GPRESSURE: 821900 -64.7545 15.0038 189.417 57.6551 -21.2098 -176.394 143.411 -232.062 218.503 PRESSAVG: 821900 -113.148 78.9361 28.4993 78.9361 42.4599 85.5369 28.4993 85.5369 78.1801 GPRESSAVG: 821900 -113.871 85.6341 23.398 87.2427 44.7087 72.4725 47.5416 73.219 74.8843 ENERGY: 821900 2981.7685 12340.9473 6514.8431 255.3713 -120534.9137 1388.4944 0.0000 0.0000 31818.3850 -65235.1041 309.8427 -65013.6941 -65014.0516 310.1622 26.6297 44.1796 460284.2267 2.4973 1.9073 PRESSURE: 821950 -299.974 222.515 46.01 222.515 -259.976 386.267 46.01 386.267 -628.886 GPRESSURE: 821950 -342.462 235.165 79.8693 145.064 -186.602 403.756 7.64693 354.904 -643.076 PRESSAVG: 821950 -0.734584 -48.2137 27.4247 -48.2137 -9.67256 -27.5187 27.4247 -27.5187 8.30349 GPRESSAVG: 821950 1.66531 -69.6748 33.7176 -47.3038 -13.4405 -27.0699 25.5152 -18.8619 3.49434 ENERGY: 821950 2836.4820 12347.3457 6532.1138 251.9084 -120331.5554 1232.3508 0.0000 0.0000 31880.5080 -65250.8468 310.4476 -65027.4192 -65037.9316 309.8134 -396.2786 -390.7131 461292.6736 -0.7012 -2.7603 WRITING COORDINATES TO DCD FILE AT STEP 822000 WRITING COORDINATES TO RESTART FILE AT STEP 822000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 822000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 822000 -383.514 -288.837 -254.606 -288.837 50.8491 -47.0771 -254.606 -47.0771 70.609 GPRESSURE: 822000 -306.059 -178.043 -294.277 -240.581 66.7335 -127.767 -144.886 49.3732 24.2738 PRESSAVG: 822000 -268.563 125.981 -116.59 125.981 -97.4061 120.639 -116.59 120.639 -157.832 GPRESSAVG: 822000 -268.135 134.131 -118.261 128.276 -89.5757 126.665 -115.698 127.13 -165.394 TIMING: 822000 CPU: 2019.26, 0.028935/step Wall: 2019.26, 0.0289349/step, 1.44675 hours remaining, 81659 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 822000 2891.6016 12406.2792 6544.5644 291.4117 -120717.0707 1442.7795 0.0000 0.0000 31920.7358 -65219.6986 310.8393 -65000.5255 -64993.9839 310.0017 -87.3519 -71.6839 461140.9400 -174.6006 -174.3683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 822000 PRESSURE: 822050 -54.2402 26.626 -133.947 26.626 -425.096 157.312 -133.947 157.312 -265.268 GPRESSURE: 822050 -133.03 163.665 -113.911 -135.465 -391.996 210.046 -77.1776 126.75 -158.168 PRESSAVG: 822050 12.6361 -134.813 43.3216 -134.813 -73.1265 42.2094 43.3216 42.2094 -61.7036 GPRESSAVG: 822050 5.39576 -137.923 39.0577 -140.901 -80.9207 44.0799 58.0921 38.261 -52.5105 ENERGY: 822050 2942.9349 12362.1639 6573.7868 264.7642 -120567.7331 1362.4653 0.0000 0.0000 31870.5265 -65191.0914 310.3504 -64969.5364 -64972.4340 310.8195 -248.2014 -227.7314 461705.9794 -40.7314 -42.6785 PRESSURE: 822100 -7.57556 -27.3752 -13.1981 -27.3752 127.984 -111.494 -13.1981 -111.494 -20.8048 GPRESSURE: 822100 -80.5265 -34.6537 -62.1955 4.91552 166.629 -104.054 14.5857 -151.639 39.5676 PRESSAVG: 822100 -33.9837 66.4211 67.9341 66.4211 -61.778 38.005 67.9341 38.005 14.992 GPRESSAVG: 822100 -31.1748 66.5425 76.1728 74.2366 -64.3209 39.3358 60.2 33.0612 14.3602 ENERGY: 822100 2878.0879 12395.2988 6500.3226 271.9656 -120809.0350 1596.8631 0.0000 0.0000 32018.1303 -65148.3667 311.7878 -64929.9691 -64920.8194 310.9555 33.2011 41.8901 461407.4173 -26.9232 -27.0452 PRESSURE: 822150 163.586 -54.9312 -80.5034 -54.9312 164.765 134.887 -80.5034 134.887 -114.509 GPRESSURE: 822150 238.6 -12.3813 -26.6331 -10.1728 66.0524 181.088 -71.4833 123.103 -11.8227 PRESSAVG: 822150 345.579 7.27819 7.8221 7.27819 88.4571 55.5761 7.8221 55.5761 22.4064 GPRESSAVG: 822150 339.234 3.58694 6.5934 3.66986 96.1444 48.3836 9.38575 60.651 20.7405 ENERGY: 822150 2915.6284 12387.6786 6514.5153 259.6339 -120802.6665 1584.2144 0.0000 0.0000 31868.6126 -65272.3833 310.3318 -65049.0348 -65055.9918 310.8039 71.2805 97.6098 460725.2689 152.1476 152.0397 PRESSURE: 822200 286.861 39.5466 -91.8876 39.5466 -244.951 69.8145 -91.8876 69.8145 -160.04 GPRESSURE: 822200 200.463 34.3847 -56.2097 102.671 -191.697 -10.6067 -317.991 84.9124 -109.699 PRESSAVG: 822200 137.034 122.068 -88.1435 122.068 28.5752 114.011 -88.1435 114.011 39.5684 GPRESSAVG: 822200 139.68 118.879 -83.7563 124.902 27.0091 126.263 -91.4552 115.353 39.9417 ENERGY: 822200 2941.7387 12447.9053 6468.1259 258.8631 -120674.5110 1274.5053 0.0000 0.0000 31832.7340 -65450.6387 309.9824 -65233.6954 -65217.5246 309.2634 -39.3769 -33.6443 460481.5477 68.3927 68.8769 PRESSURE: 822250 295.308 -64.8611 -9.8594 -64.8611 196.051 -221.882 -9.8594 -221.882 153.336 GPRESSURE: 822250 254.699 -50.6119 2.85908 -113.611 258.248 -241.734 -23.0564 -282.927 160.877 PRESSAVG: 822250 -61.674 -46.045 -52.6475 -46.045 -52.141 -54.0442 -52.6475 -54.0442 -39.6682 GPRESSAVG: 822250 -71.1093 -46.8848 -50.6431 -55.8911 -49.1715 -51.6871 -52.2971 -59.6639 -43.8304 ENERGY: 822250 2911.6083 12292.4969 6549.0514 249.6396 -120916.2887 1558.6301 0.0000 0.0000 31919.7603 -65435.1021 310.8298 -65218.4419 -65202.6965 310.0228 214.8983 224.6080 460086.8945 -51.1611 -54.7038 PRESSURE: 822300 110.319 -197.794 -96.7488 -197.794 -559.954 -66.0905 -96.7488 -66.0905 -474.865 GPRESSURE: 822300 194.161 -187.081 -186.132 -373.459 -466.863 -17.8169 -65.9163 43.8913 -539.053 PRESSAVG: 822300 3.99859 76.3284 2.87016 76.3284 -28.3065 21.3284 2.87016 21.3284 28.7719 GPRESSAVG: 822300 7.04335 87.5162 -5.13246 64.1971 -30.6389 19.7559 8.70413 16.4723 36.8937 ENERGY: 822300 2904.0956 12411.4296 6530.4885 264.7770 -120871.3199 1352.6791 0.0000 0.0000 31949.1077 -65458.7424 311.1156 -65240.6253 -65229.6476 310.7410 -308.1668 -270.5850 460244.5421 1.4880 4.4327 PRESSURE: 822350 -176.797 120.505 171.415 120.505 -281.221 63.2039 171.415 63.2039 -30.8286 GPRESSURE: 822350 -65.0687 170.37 130.232 224.785 -278.878 -53.8053 162.758 160.403 -1.24752 PRESSAVG: 822350 98.9746 7.96954 -121.996 7.96954 -127.673 113.657 -121.996 113.657 56.8828 GPRESSAVG: 822350 103.31 -5.75329 -116.285 15.0974 -125.524 106.334 -131.474 135.354 53.4519 ENERGY: 822350 2935.6595 12426.0164 6466.2406 262.5310 -120729.1140 1463.4910 0.0000 0.0000 31799.6630 -65375.5125 309.6604 -65156.1528 -65155.2796 309.8523 -162.9491 -115.0646 459828.4887 9.3947 10.4124 PRESSURE: 822400 93.2363 -295.287 283.93 -295.287 -412.465 -98.9016 283.93 -98.9016 -91.5585 GPRESSURE: 822400 113.636 -258.382 281.732 -234.59 -307.488 -19.1578 327.557 -76.3023 -95.2798 PRESSAVG: 822400 -46.7847 -23.4094 105.281 -23.4094 -34.4726 42.2624 105.281 42.2624 -19.8554 GPRESSAVG: 822400 -45.0908 -19.6636 96.0514 -18.7959 -43.3795 41.8668 119.918 28.0553 -21.5669 ENERGY: 822400 2881.5433 12478.2643 6495.3155 251.6574 -120689.4714 1355.1102 0.0000 0.0000 31852.3291 -65375.2517 310.1732 -65155.2269 -65155.0083 310.3542 -136.9292 -96.3771 461373.9045 -33.7042 -36.6791 PRESSURE: 822450 -106.009 -246.138 106.395 -246.138 125.29 -178.055 106.395 -178.055 45.9663 GPRESSURE: 822450 -5.94893 -296.727 76.4253 -210.432 147.386 -15.562 201.832 -168.816 60.2123 PRESSAVG: 822450 -44.6585 -98.0628 17.5408 -98.0628 -241.123 -95.3032 17.5408 -95.3032 36.3276 GPRESSAVG: 822450 -43.5211 -101.405 32.0255 -89.5651 -239.783 -96.5137 4.74906 -86.2686 30.5769 ENERGY: 822450 2930.0287 12386.7830 6553.1868 275.1345 -120947.9141 1709.8937 0.0000 0.0000 31687.1612 -65405.7262 308.5648 -65182.3720 -65191.9553 309.9570 21.7493 67.2165 460992.7626 -83.1515 -84.2424 PRESSURE: 822500 -426.839 -119.616 -60.6352 -119.616 -317.455 296.479 -60.6352 296.479 -32.2332 GPRESSURE: 822500 -379.414 67.2692 -147.18 -36.7529 -388.992 278.944 34.9983 357.953 17.0947 PRESSAVG: 822500 71.4628 -51.6057 43.295 -51.6057 7.7483 132.425 43.295 132.425 -71.5272 GPRESSAVG: 822500 73.7866 -41.2114 39.3392 -61.577 5.40728 131.72 35.598 132.148 -65.7704 TIMING: 822500 CPU: 2033.64, 0.0287727/step Wall: 2033.64, 0.0287727/step, 1.43464 hours remaining, 81506 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 822500 2903.3022 12376.4360 6536.9562 281.9168 -120570.9087 1385.9536 0.0000 0.0000 31620.1836 -65466.1602 307.9126 -65247.8347 -65239.4524 309.8645 -258.8422 -250.4368 461881.5082 2.5613 4.4745 PRESSURE: 822550 278.691 -30.061 62.901 -30.061 149.376 47.9133 62.901 47.9133 237.021 GPRESSURE: 822550 160.68 53.0058 174.565 -31.4806 228.18 -66.2526 72.5574 185.902 381.69 PRESSAVG: 822550 21.3872 -49.4338 -15.6209 -49.4338 -63.2963 7.2212 -15.6209 7.2212 -145.982 GPRESSAVG: 822550 19.5718 -56.2563 -14.6718 -40.9521 -67.7128 12.2533 1.58607 0.233587 -138.156 ENERGY: 822550 2937.7717 12445.2028 6464.5397 240.7144 -121031.6705 1725.1072 0.0000 0.0000 31720.1590 -65498.1757 308.8862 -65275.7097 -65282.8002 308.9989 221.6959 256.8499 460887.7868 -62.6303 -62.0990 PRESSURE: 822600 -218.944 -71.9973 145.588 -71.9973 56.7769 187.018 145.588 187.018 -251.266 GPRESSURE: 822600 -142.223 -209.785 183.341 -41.8832 2.62826 -51.0324 113.419 34.0353 -206.967 PRESSAVG: 822600 165.131 -97.7794 -29.8928 -97.7794 -65.3967 93.0724 -29.8928 93.0724 65.1604 GPRESSAVG: 822600 170.784 -98.4968 -35.547 -97.3147 -67.3073 91.3877 -34.4671 96.6097 59.5247 ENERGY: 822600 2805.6643 12463.3650 6500.2611 283.5018 -120566.0197 1299.9066 0.0000 0.0000 31707.5678 -65505.7530 308.7635 -65286.8954 -65278.8077 309.3186 -137.8111 -115.5206 460709.2766 54.9650 54.3339 PRESSURE: 822650 -110.753 -51.045 -147.189 -51.045 -800.798 -533.039 -147.189 -533.039 95.1731 GPRESSURE: 822650 -124.932 97.0602 -192.167 -209.798 -672.9 -427.557 -127.665 -404.641 103.81 PRESSAVG: 822650 18.6392 -35.9624 7.80564 -35.9624 -74.9009 20.9863 7.80564 20.9863 27.6877 GPRESSAVG: 822650 16.9464 -30.2608 1.67166 -49.5786 -68.7335 27.2168 17.1186 15.3386 24.5808 ENERGY: 822650 2854.3986 12367.4822 6550.3260 250.2529 -120661.8535 1376.1832 0.0000 0.0000 31822.4259 -65440.7846 309.8820 -65221.0584 -65218.5518 309.6899 -272.1259 -231.3407 461175.0947 -9.5247 -9.0688 PRESSURE: 822700 -86.5557 -24.1965 -196.268 -24.1965 -7.57836 -253.003 -196.268 -253.003 128.91 GPRESSURE: 822700 -66.8357 44.1983 -81.399 25.7971 46.5475 -259.734 -401.166 -249.419 121.7 PRESSAVG: 822700 20.9831 -61.4819 155.891 -61.4819 -29.678 63.9814 155.891 63.9814 -79.4848 GPRESSAVG: 822700 20.5868 -54.8499 159.204 -56.5187 -24.8783 58.0703 144.478 75.6833 -72.2229 ENERGY: 822700 2944.5173 12372.7991 6539.2294 263.2930 -120839.2221 1534.6532 0.0000 0.0000 31876.8302 -65307.8999 310.4118 -65081.7921 -65103.1715 310.4090 11.5920 33.8038 460424.1890 -29.3932 -25.5048 PRESSURE: 822750 15.5704 56.7785 -231.273 56.7785 -86.9151 20.0057 -231.273 20.0057 170.688 GPRESSURE: 822750 91.8523 146.028 -107.177 34.5086 -37.8227 -81.1535 -185.996 -200.207 110.075 PRESSAVG: 822750 67.7565 10.5831 19.6192 10.5831 -55.7865 -123.835 19.6192 -123.835 50.7156 GPRESSAVG: 822750 71.7652 6.21009 19.0877 4.21761 -64.2902 -120.255 8.90829 -135.97 50.3516 ENERGY: 822750 2939.3767 12408.8169 6533.0264 264.2870 -120741.0458 1506.4511 0.0000 0.0000 31750.0329 -65339.0547 309.1771 -65116.6173 -65118.6898 311.1704 33.1145 54.7014 460410.0266 20.8952 19.2755 PRESSURE: 822800 -118.661 36.6512 8.37919 36.6512 -315.358 35.2683 8.37919 35.2683 -94.2265 GPRESSURE: 822800 -240.289 18.2846 106.761 15.6647 -227.231 51.0736 -131.131 -143.995 -17.9171 PRESSAVG: 822800 116.704 -70.2163 -96.2745 -70.2163 -69.1889 12.6738 -96.2745 12.6738 -14.6873 GPRESSAVG: 822800 101.037 -72.4561 -94.8138 -69.0358 -61.7465 3.09584 -82.4166 4.35959 -12.465 ENERGY: 822800 2923.1276 12343.4159 6505.4657 275.7216 -120872.3152 1394.0148 0.0000 0.0000 31994.6271 -65435.9425 311.5589 -65217.3785 -65204.6334 309.6304 -176.0816 -161.8125 460394.0044 10.9426 8.9417 PRESSURE: 822850 619.82 -250.326 -32.7162 -250.326 8.69915 144.788 -32.7162 144.788 -833.265 GPRESSURE: 822850 624.508 -143.438 -32.301 -258.529 -51.6 82.6421 -107.33 62.4297 -751.022 PRESSAVG: 822850 -7.09768 -153.127 -72.011 -153.127 -139.297 54.985 -72.011 54.985 10.0014 GPRESSAVG: 822850 -6.8358 -148.688 -79.6649 -153.376 -149.446 55.7255 -71.3892 59.3803 18.6449 ENERGY: 822850 2902.8824 12467.2722 6488.6793 284.5993 -120935.8670 1489.8711 0.0000 0.0000 31779.6723 -65522.8905 309.4657 -65297.0137 -65311.4183 310.6939 -68.2489 -59.3713 461209.1257 -45.4644 -45.8788 PRESSURE: 822900 170.046 -353.418 -97.7225 -353.418 -3.09897 -157.191 -97.7225 -157.191 574.77 GPRESSURE: 822900 224.388 -265.739 -128.631 -326.066 90.5386 -113.057 48.3869 -214.977 504.754 PRESSAVG: 822900 142.874 -84.6487 10.3475 -84.6487 -220.993 134.875 10.3475 134.875 10.2025 GPRESSAVG: 822900 152.546 -88.3792 3.0526 -73.7786 -214.626 129.043 11.9025 137.69 1.13026 ENERGY: 822900 2818.4153 12556.9622 6494.8999 283.4213 -120838.8152 1636.5706 0.0000 0.0000 31693.6083 -65354.9375 308.6276 -65129.5556 -65143.4107 309.9428 247.2388 273.2269 460125.1422 -22.6389 -20.3163 PRESSURE: 822950 -37.2039 95.8683 -36.6342 95.8683 366.517 -178.909 -36.6342 -178.909 552.582 GPRESSURE: 822950 -52.4543 -37.1964 -124.521 119.029 385.954 -91.8511 -169.343 -177.04 589.262 PRESSAVG: 822950 18.3201 26.4277 39.6476 26.4277 58.1603 -30.5668 39.6476 -30.5668 -2.11882 GPRESSAVG: 822950 18.0492 29.6009 50.6588 39.0333 55.1595 -26.948 40.0055 -30.6266 5.46707 ENERGY: 822950 2815.3734 12338.5693 6490.6676 277.8020 -120918.9360 1524.8421 0.0000 0.0000 32181.7998 -65289.8819 313.3815 -65068.9110 -65063.6180 310.6052 293.9651 307.5872 460221.8649 24.7872 26.2252 PRESSURE: 823000 -32.8561 138.226 -84.6192 138.226 -235.561 91.2477 -84.6192 91.2477 123.339 GPRESSURE: 823000 -34.0061 218.899 -61.6384 50.5305 -207.082 -51.1576 -197.589 137.178 144.939 PRESSAVG: 823000 121.205 -120.159 6.65443 -120.159 -31.602 -33.2537 6.65443 -33.2537 180.206 GPRESSAVG: 823000 127.076 -126.714 5.63441 -136.787 -31.132 -40.0961 -1.66598 -25.0182 172.95 TIMING: 823000 CPU: 2048.03, 0.0287746/step Wall: 2048.03, 0.0287746/step, 1.43074 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: 823000 2925.0505 12464.7799 6548.3267 259.2569 -121101.2257 1694.8742 0.0000 0.0000 31829.3550 -65379.5826 309.9495 -65160.0697 -65148.8579 310.6065 -48.3593 -32.0497 460670.0677 89.9362 89.6314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 823000 WRITING COORDINATES TO DCD FILE AT STEP 823000 WRITING COORDINATES TO RESTART FILE AT STEP 823000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 823000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 823050 -173.058 -19.0065 -170.239 -19.0065 -446.918 -41.3921 -170.239 -41.3921 63.2882 GPRESSURE: 823050 -110.183 6.73625 -141.508 120.861 -453.595 -109.1 -98.1883 185.457 32.0866 PRESSAVG: 823050 82.0713 -73.1033 -98.5823 -73.1033 -86.8268 -129.269 -98.5823 -129.269 -16.0427 GPRESSAVG: 823050 84.3308 -55.5984 -92.2265 -75.2671 -91.7615 -123.799 -105.369 -134.382 -13.6466 ENERGY: 823050 2956.7968 12464.7627 6614.3477 282.2635 -121150.5327 1610.8553 0.0000 0.0000 31867.4213 -65354.0855 310.3202 -65129.9065 -65139.3534 310.5877 -185.5624 -177.2305 460546.8219 -6.9327 -7.0258 PRESSURE: 823100 -39.9436 -137.391 3.35183 -137.391 -293.992 107.447 3.35183 107.447 125.536 GPRESSURE: 823100 -29.1239 -255.459 174.527 -45.2011 -292.875 43.067 51.2643 253.817 157.68 PRESSAVG: 823100 -22.1216 -69.6543 19.1123 -69.6543 -28.3807 79.0148 19.1123 79.0148 -24.7599 GPRESSAVG: 823100 -20.713 -83.0511 18.7076 -57.6688 -17.6034 72.5127 16.7878 72.8307 -31.0599 ENERGY: 823100 2864.8360 12476.1321 6581.8991 267.8971 -120673.7307 1248.4071 0.0000 0.0000 31917.6160 -65316.9434 310.8090 -65093.9356 -65101.0080 310.9460 -69.4666 -54.7728 460411.2532 -25.0874 -23.1254 PRESSURE: 823150 -888.767 46.4478 -115.412 46.4478 276.33 10.531 -115.412 10.531 225.93 GPRESSURE: 823150 -715.763 124.638 -120.121 107.833 257.556 105.159 -177.039 105.451 139.066 PRESSAVG: 823150 -167.002 -82.9062 -96.9744 -82.9062 -125.19 -33.7234 -96.9744 -33.7234 -7.05911 GPRESSAVG: 823150 -171.895 -68.4086 -100.198 -91.0104 -131.409 -27.7233 -91.7164 -31.388 -3.27515 ENERGY: 823150 2948.8163 12337.4255 6516.2253 260.9395 -120683.6435 1360.5374 0.0000 0.0000 31835.4312 -65424.2684 310.0087 -65206.2715 -65191.4765 309.9701 -128.8355 -106.3803 460817.1659 -99.7501 -102.1933 PRESSURE: 823200 138.52 -76.4008 69.0636 -76.4008 -169.261 -317.454 69.0636 -317.454 -207.707 GPRESSURE: 823200 183.313 -80.7094 56.338 -167.982 -56.9594 -358.04 29.1898 -268.921 -262.752 PRESSAVG: 823200 -26.4177 -83.1191 -97.8948 -83.1191 -47.3145 -121.635 -97.8948 -121.635 -33.1651 GPRESSAVG: 823200 -19.8712 -91.4522 -102.099 -83.6744 -50.2292 -128.489 -98.0796 -111.859 -40.2605 ENERGY: 823200 3005.3500 12475.2120 6550.0144 250.0234 -120676.4198 1338.6565 0.0000 0.0000 31832.3790 -65224.7844 309.9789 -65002.6969 -65007.8576 309.9962 -79.4830 -45.4660 461267.5506 -35.6324 -36.7870 PRESSURE: 823250 -196.929 -202.356 58.8109 -202.356 368.339 378.151 58.8109 378.151 -288.303 GPRESSURE: 823250 -248.102 -168.165 65.346 24.4335 286.639 424.693 -50.3797 358.241 -120.909 PRESSAVG: 823250 -13.9673 -20.3135 -28.5539 -20.3135 -73.275 63.689 -28.5539 63.689 63.9908 GPRESSAVG: 823250 -21.6799 -14.5196 -33.9262 -23.3986 -79.099 68.6832 -26.3592 58.5214 73.8729 ENERGY: 823250 2866.8367 12583.6608 6533.2453 265.8462 -120892.1409 1431.9119 0.0000 0.0000 32013.8767 -65196.7633 311.7463 -64974.0063 -64975.6250 311.4184 -38.9644 -27.4571 461000.0245 -7.7505 -8.9687 PRESSURE: 823300 13.3371 150.278 -22.8739 150.278 -392.766 342.839 -22.8739 342.839 -225.543 GPRESSURE: 823300 31.3251 188.809 -55.9103 158.035 -408.004 377.656 11.1196 220.333 -206.842 PRESSAVG: 823300 -74.0622 -94.4082 36.8527 -94.4082 135.092 79.5505 36.8527 79.5505 63.2353 GPRESSAVG: 823300 -68.3823 -93.758 41.2382 -93.5304 128.246 86.2719 36.2078 68.9378 67.1063 ENERGY: 823300 2897.7164 12636.2206 6595.6630 273.4489 -120763.9640 1501.8068 0.0000 0.0000 31785.8143 -65073.2941 309.5255 -64847.3376 -64863.4640 311.8372 -201.6576 -194.5069 460853.1541 41.4217 42.3232 PRESSURE: 823350 -227.279 350.85 -499.822 350.85 -297.793 -360.26 -499.822 -360.26 -108.675 GPRESSURE: 823350 -153.16 233.774 -550.415 241.376 -199.561 -303.767 -430.433 -338.784 -130.806 PRESSAVG: 823350 -234.857 53.0644 64.1147 53.0644 -153.784 67.8004 64.1147 67.8004 -38.0271 GPRESSAVG: 823350 -234.077 43.4291 61.915 59.9847 -149.865 53.2102 61.9393 73.4646 -47.8458 ENERGY: 823350 2893.1218 12460.3872 6594.9596 257.5456 -120354.9508 1202.1086 0.0000 0.0000 31934.2993 -65012.5288 310.9714 -64790.0664 -64790.3049 310.8022 -211.2490 -161.1754 460931.6133 -142.2228 -143.9292 PRESSURE: 823400 175.837 -182.136 -331.833 -182.136 213.527 -74.4819 -331.833 -74.4819 -630.26 GPRESSURE: 823400 264.089 -129.729 -360.146 -67.2576 109.897 -28.5944 -229.101 -169.271 -547.287 PRESSAVG: 823400 -178.92 -85.2256 -117.036 -85.2256 -92.9864 -31.1819 -117.036 -31.1819 7.54021 GPRESSAVG: 823400 -182.988 -89.071 -114.005 -85.815 -102 -20.3788 -108.13 -35.2128 15.6099 ENERGY: 823400 2925.7510 12597.5418 6601.9046 266.3616 -120890.3453 1695.4500 0.0000 0.0000 31890.4177 -64912.9187 310.5441 -64688.6395 -64690.2963 311.6602 -80.2985 -57.7669 460512.6770 -88.1221 -89.7928 PRESSURE: 823450 234.9 -58.2169 -130.851 -58.2169 -20.212 15.3921 -130.851 15.3921 -47.3852 GPRESSURE: 823450 133.659 -166.589 -43.651 -20.9948 9.99481 -26.3895 -205.699 88.9871 56.4458 PRESSAVG: 823450 -125.732 -34.4361 -123.586 -34.4361 130.909 60.6604 -123.586 60.6604 21.8858 GPRESSAVG: 823450 -127.026 -23.671 -117.846 -38.5677 132.512 55.7003 -131.018 57.4998 13.6998 ENERGY: 823450 2897.9037 12587.6776 6546.5603 264.3906 -120667.4717 1447.3488 0.0000 0.0000 31841.0063 -65082.5844 310.0630 -64856.6917 -64865.7228 311.2364 55.7675 66.6999 461181.5131 9.0210 6.3950 PRESSURE: 823500 229.729 180.169 -42.088 180.169 -67.8701 -105.312 -42.088 -105.312 190.636 GPRESSURE: 823500 181.42 183.753 -213.996 67.2153 2.50326 50.9549 -3.00922 -186.741 231.194 PRESSAVG: 823500 -18.5225 -99.2959 98.8208 -99.2959 9.26777 4.29454 98.8208 4.29454 -35.8981 GPRESSAVG: 823500 -29.2459 -117.151 93.111 -90.5284 10.1469 5.62374 100.383 5.31659 -29.4168 TIMING: 823500 CPU: 2062.53, 0.0289974/step Wall: 2062.53, 0.0289974/step, 1.43779 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: 823500 2802.7604 12549.7859 6581.5145 261.7208 -120607.9242 1448.4630 0.0000 0.0000 31818.2211 -65145.4583 309.8411 -64918.9058 -64932.4717 310.4174 117.4982 138.3724 460401.4468 -15.0509 -16.1719 PRESSURE: 823550 335.394 -445.872 -80.4254 -445.872 130.58 82.0937 -80.4254 82.0937 -42.5166 GPRESSURE: 823550 426.097 -389.798 -28.446 -279.224 99.5213 25.8782 74.107 85.6425 -32.5089 PRESSAVG: 823550 -17.6795 -25.7578 -74.1913 -25.7578 -45.6312 -23.9478 -74.1913 -23.9478 108.072 GPRESSAVG: 823550 -11.8925 -7.15543 -74.5313 -34.3157 -44.2284 -35.1922 -69.5967 -13.5901 98.3171 ENERGY: 823550 2923.1048 12559.7161 6532.0497 250.7732 -120473.8789 1265.3617 0.0000 0.0000 31904.1883 -65038.6851 310.6782 -64813.9564 -64823.9356 311.2156 141.1523 164.3697 459826.1858 14.9204 14.0654 PRESSURE: 823600 -524.581 377.957 16.789 377.957 -210.171 76.7497 16.789 76.7497 380.397 GPRESSURE: 823600 -493.536 190.407 38.9125 261.799 -171.8 13.9844 109.459 38.5402 398.524 PRESSAVG: 823600 -183.738 -29.7045 65.1714 -29.7045 -104.354 20.063 65.1714 20.063 -144.498 GPRESSAVG: 823600 -182.276 -34.1567 59.914 -22.1471 -110.261 32.9647 79.5202 9.31433 -134.932 ENERGY: 823600 2940.3222 12609.4008 6551.6063 247.3538 -120641.3976 1310.7188 0.0000 0.0000 31909.5422 -65072.4535 310.7303 -64851.5617 -64844.8518 311.7018 -118.1180 -88.9374 459427.5228 -144.1965 -142.4899 PRESSURE: 823650 -150.103 141.517 -253.251 141.517 -229.114 286.887 -253.251 286.887 -474.393 GPRESSURE: 823650 -223.91 94.6779 -272.077 252.261 -28.2911 213.587 -192.372 332.944 -549.401 PRESSAVG: 823650 -77.843 93.7906 24.5909 93.7906 24.4944 179.158 24.5909 179.158 88.4839 GPRESSAVG: 823650 -77.3039 95.1924 26.9327 99.4278 27.0249 176.152 19.1144 179.899 83.0397 ENERGY: 823650 2950.4244 12498.5880 6547.6174 273.4234 -120750.7275 1395.0917 0.0000 0.0000 31946.4686 -65139.1139 311.0899 -64917.2348 -64913.2748 310.7430 -284.5368 -267.2007 460496.9511 11.7118 10.9202 PRESSURE: 823700 -10.1512 26.0921 54.6621 26.0921 229.159 126.794 54.6621 126.794 -226.473 GPRESSURE: 823700 -26.2749 -7.12872 -17.3002 -10.9075 268.178 134.525 185.061 153.745 -133.733 PRESSAVG: 823700 -42.5057 153.419 -115.019 153.419 156.924 55.4094 -115.019 55.4094 -100.8 GPRESSAVG: 823700 -50.5521 163.562 -117.791 142.989 162.347 62.3127 -101.707 55.1784 -92.1783 ENERGY: 823700 2907.9501 12503.7463 6525.5203 274.5002 -120939.2508 1469.1361 0.0000 0.0000 32039.9580 -65218.4398 312.0003 -64993.6485 -64999.8846 311.0989 -2.4885 36.0567 459894.5635 4.5395 6.5388 PRESSURE: 823750 -164.271 -314.175 72.1558 -314.175 -121.881 127.815 72.1558 127.815 3.51269 GPRESSURE: 823750 -131.7 -301.458 100.508 -228.942 -112.277 245.105 -30.0147 99.552 30.7 PRESSAVG: 823750 -101.011 -13.4231 4.8506 -13.4231 -116.155 50.6321 4.8506 50.6321 8.92093 GPRESSAVG: 823750 -96.8809 -16.2479 1.85477 -17.9925 -120.894 56.3128 -1.46034 52.8887 9.8768 ENERGY: 823750 2954.9335 12529.7390 6529.7255 244.5189 -120700.6954 1297.3858 0.0000 0.0000 32074.1771 -65070.2155 312.3335 -64842.1456 -64860.9197 312.1467 -94.2132 -71.0925 460511.8602 -69.4149 -69.2993 PRESSURE: 823800 76.3759 -22.9948 -158.61 -22.9948 -385.976 108.382 -158.61 108.382 377.524 GPRESSURE: 823800 109.979 -115.25 -203.947 22.3318 -212.946 32.0448 -194.984 155.248 306.947 PRESSAVG: 823800 44.8978 -88.8579 -14.6733 -88.8579 -153.89 54.1892 -14.6733 54.1892 42.649 GPRESSAVG: 823800 40.0811 -89.6205 -3.63201 -82.4968 -144.617 53.2481 -16.604 59.7702 37.1476 ENERGY: 823800 2919.5599 12588.4487 6541.6494 274.1217 -120930.0653 1520.8225 0.0000 0.0000 32078.3535 -65007.1096 312.3742 -64781.3688 -64789.5831 312.5965 22.6413 67.9934 460450.9807 -22.1143 -22.4628 PRESSURE: 823850 362.281 195.971 128.958 195.971 263.94 -173.217 128.958 -173.217 457.877 GPRESSURE: 823850 470.222 20.4054 -30.2248 57.1704 175.858 -152.675 221.792 -121.206 496.856 PRESSAVG: 823850 -124.585 68.3371 15.6333 68.3371 -72.6717 -12.1265 15.6333 -12.1265 -13.9886 GPRESSAVG: 823850 -119.779 54.5068 14.0809 71.6335 -74.9479 -18.148 12.0469 -16.6951 -10.0514 ENERGY: 823850 2871.7692 12437.1371 6606.9736 263.0233 -120889.1015 1650.3803 0.0000 0.0000 31942.0484 -65117.7696 311.0469 -64891.1872 -64901.2200 312.1269 361.3661 380.9788 460684.6565 -70.4151 -68.2596 PRESSURE: 823900 144.448 -87.3081 -1.13811 -87.3081 187.578 239.941 -1.13811 239.941 2.2801 GPRESSURE: 823900 90.0965 11.6892 4.38037 29.0414 317.038 268.61 61.9266 291.517 -2.07044 PRESSAVG: 823900 31.2725 19.8307 -12.9161 19.8307 27.5063 10.5186 -12.9161 10.5186 -23.3269 GPRESSAVG: 823900 30.1624 35.0265 -20.659 13.7792 30.8973 16.7529 -9.41096 17.7452 -24.2124 ENERGY: 823900 2896.0264 12481.0200 6589.5934 265.9849 -120746.1413 1525.7902 0.0000 0.0000 31839.9202 -65147.8062 310.0524 -64923.0828 -64924.4657 311.3598 111.4355 135.0212 460397.7618 11.8173 12.2824 PRESSURE: 823950 -432.78 76.7171 268.949 76.7171 -243.776 -133.22 268.949 -133.22 -499.567 GPRESSURE: 823950 -297.147 -35.2323 372.081 135.219 -283.837 -95.3707 170.887 -134.544 -504.691 PRESSAVG: 823950 -131.475 34.6006 78.6472 34.6006 -263.569 -7.28266 78.6472 -7.28266 -39.8073 GPRESSAVG: 823950 -128.577 19.8669 80.8944 33.897 -264.646 -12.4007 77.8688 -8.87895 -36.9491 ENERGY: 823950 2944.3797 12495.1492 6541.8402 274.4317 -120503.3686 1073.1659 0.0000 0.0000 31961.2014 -65213.2006 311.2334 -64989.1072 -64991.9826 311.4320 -392.0412 -361.8917 460456.4824 -144.9506 -143.3905 WRITING COORDINATES TO DCD FILE AT STEP 824000 WRITING COORDINATES TO RESTART FILE AT STEP 824000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 824000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 824000 169.958 2.69133 86.9424 2.69133 -397.021 -183.271 86.9424 -183.271 -464.612 GPRESSURE: 824000 138.444 91.1994 81.6719 -9.40498 -298.41 -316.823 -76.9745 -109.926 -491.738 PRESSAVG: 824000 -130.043 11.0721 -17.0436 11.0721 -206.947 -48.5131 -17.0436 -48.5131 -26.136 GPRESSAVG: 824000 -132.778 13.7665 -17.0526 8.89519 -203.738 -50.5471 -18.7275 -57.9772 -28.8782 TIMING: 824000 CPU: 2077.13, 0.0291972/step Wall: 2077.13, 0.0291972/step, 1.44364 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: 824000 2916.6269 12476.4122 6527.8041 267.3378 -120576.0278 1156.0523 0.0000 0.0000 31798.3346 -65433.4598 309.6474 -65206.2756 -65219.6307 310.0455 -230.5583 -217.2346 460504.2856 -121.0418 -121.7979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 824000 PRESSURE: 824050 -21.1785 -146.581 329.474 -146.581 258.447 -179.542 329.474 -179.542 46.1704 GPRESSURE: 824050 9.67084 -167.854 390.686 -143.428 251.629 -115.948 241.283 -163.457 113.136 PRESSAVG: 824050 -319.093 41.7528 30.8642 41.7528 -131.157 72.8865 30.8642 72.8865 -78.0579 GPRESSAVG: 824050 -321.384 49.8905 25.8646 45.1089 -132.212 70.8528 27.1119 78.1445 -73.2847 ENERGY: 824050 2836.9726 12636.3647 6572.3238 266.2709 -120958.9201 1498.6607 0.0000 0.0000 31768.2419 -65380.0856 309.3544 -65154.6557 -65166.2750 310.5726 94.4795 124.8120 460402.2315 -176.1026 -175.6268 PRESSURE: 824100 -528.765 22.6135 -114.687 22.6135 -226.781 66.915 -114.687 66.915 -63.3871 GPRESSURE: 824100 -485.68 -76.7542 -195.766 54.6249 -251.564 -147.748 -29.3548 -9.58692 -82.9964 PRESSAVG: 824100 -67.6523 -51.3113 -19.8679 -51.3113 -70.9432 -34.3701 -19.8679 -34.3701 76.7632 GPRESSAVG: 824100 -58.971 -55.6905 -15.2793 -53.279 -76.7467 -34.7914 -24.7972 -37.8461 68.5483 ENERGY: 824100 2863.0560 12356.6989 6608.9601 298.6500 -120773.7241 1359.2338 0.0000 0.0000 31953.4946 -65333.6307 311.1583 -65112.6916 -65106.7370 310.5170 -272.9776 -273.4135 460057.6061 -20.6108 -22.3898 PRESSURE: 824150 -1.83704 -124.057 312.949 -124.057 -438.836 51.072 312.949 51.072 84.1327 GPRESSURE: 824150 7.97076 -61.2364 214.13 15.6956 -324.146 -29.2224 430.535 68.6895 23.0547 PRESSAVG: 824150 -96.6739 15.2539 102.756 15.2539 -161.435 -32.0808 102.756 -32.0808 -62.2085 GPRESSAVG: 824150 -101.721 12.0338 97.94 23.9498 -156.849 -16.4087 119.183 -52.2868 -62.436 ENERGY: 824150 2933.8782 12518.2584 6538.9826 286.0003 -120815.6452 1423.6266 0.0000 0.0000 31736.4309 -65378.4682 309.0446 -65149.6984 -65169.9030 309.8833 -118.8469 -97.7070 460327.8209 -106.7725 -107.0021 PRESSURE: 824200 -497.574 159.228 -279.956 159.228 79.6205 -144.881 -279.956 -144.881 -226.432 GPRESSURE: 824200 -419.898 122.818 -232.512 122.03 57.0156 -91.177 -189.344 -211.496 -175.683 PRESSAVG: 824200 -114.252 85.7227 45.4777 85.7227 -88.1269 -22.7441 45.4777 -22.7441 -8.11338 GPRESSAVG: 824200 -117.557 95.5752 37.784 88.9839 -97.0258 -27.2677 41.7949 -4.25337 1.58706 ENERGY: 824200 2914.2120 12319.4422 6504.2880 268.1199 -120704.2778 1389.4851 0.0000 0.0000 31855.2790 -65453.4515 310.2019 -65228.4453 -65233.0051 310.4206 -214.7951 -179.5218 459900.8446 -70.1640 -70.9986 PRESSURE: 824250 -557.871 112.78 -198.72 112.78 345.771 -347.387 -198.72 -347.387 408.355 GPRESSURE: 824250 -440.396 108.229 -15.3692 28.6864 322.382 -487.247 -349.721 -378.3 333.608 PRESSAVG: 824250 8.73729 -13.2327 6.2573 -13.2327 -134.569 -91.584 6.2573 -91.584 67.5911 GPRESSAVG: 824250 11.3072 -0.656491 19.2182 -28.9466 -129.53 -89.8756 0.770184 -97.6393 57.1786 ENERGY: 824250 2827.6513 12460.7690 6514.6716 265.0155 -121060.4347 1574.9878 0.0000 0.0000 31939.1650 -65478.1744 311.0188 -65256.2411 -65251.5553 310.8813 65.4184 71.8645 459463.6264 -19.4135 -20.3481 PRESSURE: 824300 -171.32 -100.803 81.0783 -100.803 -92.5977 155.402 81.0783 155.402 86.2613 GPRESSURE: 824300 -231.951 -60.7522 121.688 -13.3938 79.7722 201.382 3.24517 71.8845 100.486 PRESSAVG: 824300 27.7292 -19.9934 -48.3252 -19.9934 7.67452 73.2303 -48.3252 73.2303 -8.75395 GPRESSAVG: 824300 29.1255 -34.5445 -47.4159 -23.1242 13.4738 71.5035 -55.6963 61.4016 -9.30418 ENERGY: 824300 2885.8532 12468.9404 6457.2302 256.2417 -120841.0178 1443.3120 0.0000 0.0000 31927.0919 -65402.3483 310.9012 -65180.2061 -65180.1662 310.9258 -59.2188 -17.2309 459591.1864 8.8832 11.0984 PRESSURE: 824350 -225.056 -164.098 -116.117 -164.098 -181.624 347.084 -116.117 347.084 36.4605 GPRESSURE: 824350 -169.337 -156.445 -172.24 -114.132 -184.771 300.193 -155.377 481.997 37.094 PRESSAVG: 824350 -83.4668 19.1799 85.9725 19.1799 -108.038 47.2811 85.9725 47.2811 -43.3125 GPRESSAVG: 824350 -81.8486 15.5831 68.1663 22.621 -109.012 50.8345 100.1 60.4527 -40.3098 ENERGY: 824350 2851.4408 12287.6401 6541.0493 271.5699 -120551.9193 1303.8760 0.0000 0.0000 31899.2883 -65397.0549 310.6305 -65175.8433 -65174.2453 310.2557 -123.4066 -105.6713 459769.5872 -78.2725 -77.0569 LDB: TIME 2095.52 LOAD: AVG 2.64991 MAX 2.77629 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.805483 LDB: TIME 2095.52 LOAD: AVG 2.64991 MAX 2.70122 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.805483 PRESSURE: 824400 284.503 -23.0299 203.756 -23.0299 -376.479 -6.5717 203.756 -6.5717 596.46 GPRESSURE: 824400 271.302 -139.027 321.188 -62.1625 -267.319 -107.922 69.3761 88.8038 579.419 PRESSAVG: 824400 -116.019 -7.01147 5.12162 -7.01147 -50.9149 63.9238 5.12162 63.9238 98.9876 GPRESSAVG: 824400 -110.168 -0.917299 13.1341 -5.46221 -54.2113 53.9734 -2.05389 62.1681 97.159 ENERGY: 824400 2880.3925 12377.8095 6549.0010 268.6282 -120891.1433 1391.1891 0.0000 0.0000 31981.3657 -65442.7573 311.4298 -65217.4116 -65228.5988 310.0885 168.1612 194.4673 459173.2734 -22.6489 -22.4066 PRESSURE: 824450 -0.234721 -118.723 -191.89 -118.723 -521.515 -88.0684 -191.89 -88.0684 -455.809 GPRESSURE: 824450 -25.8596 -95.3472 -156.837 -25.5364 -523.543 26.9771 -168.829 -24.7171 -337.705 PRESSAVG: 824450 9.47551 -53.1312 -10.6608 -53.1312 -93.595 82.7845 -10.6608 82.7845 113.099 GPRESSAVG: 824450 12.1986 -56.2819 -11.4953 -49.8891 -97.4595 82.2242 -4.73064 92.6046 119.988 ENERGY: 824450 2909.7038 12452.0896 6536.3373 252.7936 -120761.8413 1365.5020 0.0000 0.0000 31776.5847 -65468.8302 309.4356 -65243.5979 -65253.0950 309.7974 -325.8528 -295.7025 459183.9251 9.6599 11.5756 PRESSURE: 824500 395.694 103.237 185.607 103.237 -196.531 -210.56 185.607 -210.56 293.147 GPRESSURE: 824500 400.915 71.4541 197.333 95.7499 -126.52 -248.849 85.0434 -276.629 296.516 PRESSAVG: 824500 -60.017 20.9112 -14.7754 20.9112 -87.7421 -58.3619 -14.7754 -58.3619 38.0242 GPRESSAVG: 824500 -56.662 19.5189 -17.4665 16.5528 -84.6856 -54.2847 -20.7068 -63.5238 33.2925 TIMING: 824500 CPU: 2091.67, 0.0290889/step Wall: 2091.67, 0.0290889/step, 1.43425 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: 824500 2865.5492 12449.4746 6436.5643 268.4918 -120834.0672 1521.2120 0.0000 0.0000 31854.0898 -65438.6855 310.1904 -65212.7515 -65226.4951 310.7112 164.1034 190.3035 459110.7571 -36.5783 -36.0184 PRESSURE: 824550 -393.085 145.489 -162.466 145.489 -235.59 -125.432 -162.466 -125.432 -465.686 GPRESSURE: 824550 -288.865 185.389 -106.401 127.689 -256.703 -157.665 -142.291 -21.1096 -470.854 PRESSAVG: 824550 32.0045 67.2213 48.8069 67.2213 24.7908 74.2856 48.8069 74.2856 35.1696 GPRESSAVG: 824550 28.8443 72.8198 52.624 59.3045 28.1992 68.7114 52.4165 83.1195 31.4479 ENERGY: 824550 2845.3526 12440.2356 6531.3159 258.3668 -120808.2771 1271.4671 0.0000 0.0000 31870.5183 -65591.0209 310.3503 -65370.2907 -65362.1710 309.7142 -364.7870 -338.8073 459692.6203 30.6550 29.4971 PRESSURE: 824600 -132.732 293.84 -154.66 293.84 -48.3885 -505.848 -154.66 -505.848 -145.502 GPRESSURE: 824600 -122.71 255.07 -29.4359 332.712 -17.1469 -487.35 -219.563 -509.038 -132.188 PRESSAVG: 824600 163.857 80.7419 -0.0844353 80.7419 -85.7801 -57.2206 -0.0844353 -57.2206 -13.2704 GPRESSAVG: 824600 167.221 70.4902 2.22855 74.4135 -84.858 -51.7281 -13.0387 -56.2548 -14.9228 ENERGY: 824600 2914.5943 12362.7990 6532.3412 251.3524 -121019.2106 1602.5034 0.0000 0.0000 31749.6897 -65605.9306 309.1737 -65381.8448 -65388.9852 310.0414 -108.8741 -90.6816 460371.4447 21.6023 22.4799 PRESSURE: 824650 309.757 321.072 88.5381 321.072 200.693 91.9425 88.5381 91.9425 -50.3655 GPRESSURE: 824650 403.482 276.541 -43.3891 324.668 202.318 20.0379 47.1836 -30.8353 -72.5913 PRESSAVG: 824650 -45.1942 71.6702 -6.13457 71.6702 10.1528 -5.11063 -6.13457 -5.11063 -91.8191 GPRESSAVG: 824650 -44.7011 82.0998 -6.67033 74.9905 0.639853 -12.3866 -9.83809 -7.52617 -87.9328 ENERGY: 824650 2850.5287 12489.8834 6513.5450 254.8844 -120972.4091 1597.0698 0.0000 0.0000 31658.2438 -65608.2539 308.2832 -65385.6683 -65386.5409 309.7516 153.3614 177.7362 460381.4711 -42.2868 -43.9980 PRESSURE: 824700 -512.957 -80.1553 -119.256 -80.1553 46.2441 -303.299 -119.256 -303.299 -136.856 GPRESSURE: 824700 -425.927 62.9969 -104.901 -60.0988 -2.42332 -146.486 -137.404 -71.9574 -131.968 PRESSAVG: 824700 -91.8227 93.1532 -80.4701 93.1532 -7.55691 29.8551 -80.4701 29.8551 13.4625 GPRESSAVG: 824700 -84.4406 88.0769 -93.3394 95.0279 -13.929 40.2246 -77.1075 31.1645 13.9177 ENERGY: 824700 2947.5542 12390.0245 6606.3815 261.3718 -120840.9976 1315.3891 0.0000 0.0000 31850.9014 -65469.3752 310.1593 -65246.7374 -65248.8175 310.1662 -201.1898 -186.7728 460366.9254 -28.6390 -28.1506 PRESSURE: 824750 -354.279 -96.185 -292.499 -96.185 -241.292 576.135 -292.499 576.135 111.975 GPRESSURE: 824750 -349.832 -170.167 -214.711 -88.1574 -164.588 511.711 -227.076 430.329 144.82 PRESSAVG: 824750 -50.9251 77.6407 -47.3614 77.6407 -29.4292 -0.901745 -47.3614 -0.901745 53.7898 GPRESSAVG: 824750 -59.6218 75.6523 -31.8753 73.5847 -23.2232 -0.245877 -48.0572 -10.3141 55.5353 ENERGY: 824750 2923.1255 12394.7141 6530.6839 248.2209 -120810.0493 1381.3621 0.0000 0.0000 31942.6626 -65389.2802 311.0529 -65168.3323 -65165.2666 309.8400 -161.1985 -123.2000 460184.5212 -8.8548 -9.1032 PRESSURE: 824800 241.047 199.655 -61.4663 199.655 388.692 94.9261 -61.4663 94.9261 -5.38204 GPRESSURE: 824800 342.914 131.246 -4.7225 163.139 357.283 73.671 -8.96304 16.255 -19.8105 PRESSAVG: 824800 -58.1419 141.281 -25.1365 141.281 47.1196 113.84 -25.1365 113.84 4.31733 GPRESSAVG: 824800 -67.3971 138.885 -25.3313 143.187 45.6711 102.782 -22.4334 111.517 1.58947 ENERGY: 824800 2887.6328 12577.2951 6482.7471 267.8923 -121146.9238 1677.5852 0.0000 0.0000 31860.5994 -65393.1718 310.2537 -65169.5187 -65174.0166 311.2282 208.1190 226.7957 459892.7118 -2.2350 -6.7122 PRESSURE: 824850 -206.565 -179.097 -52.6976 -179.097 -254.939 -99.8067 -52.6976 -99.8067 -434.018 GPRESSURE: 824850 -166.688 -100.054 -43.8549 -244.898 -264.808 -120.101 20.5246 -36.4468 -380.437 PRESSAVG: 824850 5.67415 1.34785 28.7419 1.34785 27.2709 -60.1108 28.7419 -60.1108 -24.9573 GPRESSAVG: 824850 4.14625 -1.93612 22.3174 4.85186 28.0241 -50.4373 33.513 -60.7275 -23.8192 ENERGY: 824850 2935.2427 12366.8514 6522.6742 253.9706 -120755.8870 1425.1805 0.0000 0.0000 31822.9793 -65428.9883 309.8874 -65211.3067 -65187.6422 309.9504 -298.5076 -270.6441 460477.6036 2.6626 2.7837 PRESSURE: 824900 -518.675 112.077 -231.777 112.077 -513.273 185.158 -231.777 185.158 -186.779 GPRESSURE: 824900 -508.692 45.806 -259.345 181.541 -497.515 148.095 -176.781 229.125 -172.437 PRESSAVG: 824900 -221.397 -66.46 -117.942 -66.46 -130.841 -38.5811 -117.942 -38.5811 0.549476 GPRESSAVG: 824900 -219.897 -59.6778 -110.754 -72.5135 -133.574 -47.9983 -117.733 -29.7399 -6.4835 ENERGY: 824900 3011.4163 12343.9430 6463.2148 272.4183 -120570.6801 1127.5468 0.0000 0.0000 31920.1552 -65431.9857 310.8337 -65212.0359 -65198.4640 309.3835 -406.2425 -392.8811 460401.4356 -117.2296 -119.9849 PRESSURE: 824950 323.613 -46.7787 -82.8137 -46.7787 395.782 84.4747 -82.8137 84.4747 -388.863 GPRESSURE: 824950 264.783 -49.6691 -56.045 43.7839 471.881 18.1227 -35.8922 150.809 -335.889 PRESSAVG: 824950 112.881 27.087 11.0237 27.087 26.2808 103.321 11.0237 103.321 -4.91924 GPRESSAVG: 824950 110.15 29.9688 6.63464 29.316 29.981 108.93 10.0851 102.577 -6.71322 ENERGY: 824950 2873.3130 12571.4517 6471.4405 272.2362 -121138.8309 1660.1407 0.0000 0.0000 31914.7566 -65375.4922 310.7811 -65150.9923 -65157.5170 310.3414 110.1773 133.5916 460305.9211 44.7475 44.4727 WRITING COORDINATES TO DCD FILE AT STEP 825000 WRITING COORDINATES TO RESTART FILE AT STEP 825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 825000 62.6986 267.359 54.4644 267.359 -773.825 -52.7116 54.4644 -52.7116 142.143 GPRESSURE: 825000 131.802 254.476 -25.5362 322.849 -754.134 -85.374 90.5334 -46.128 170.155 PRESSAVG: 825000 130.52 31.8588 -71.298 31.8588 71.8274 -13.1638 -71.298 -13.1638 -50.4912 GPRESSAVG: 825000 132.567 25.228 -87.2123 30.9663 57.1115 -16.5273 -66.2673 -21.5281 -41.1544 TIMING: 825000 CPU: 2105.99, 0.0286355/step Wall: 2105.99, 0.0286355/step, 1.40791 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: 825000 2902.4150 12483.8661 6550.7021 258.8132 -121148.7840 1615.3996 0.0000 0.0000 31839.4434 -65498.1445 310.0477 -65275.1946 -65279.1323 310.5551 -189.6610 -150.7257 459855.1264 50.6189 49.5080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 825000 PRESSURE: 825050 135.201 -100.052 -28.692 -100.052 86.4489 225.591 -28.692 225.591 264.694 GPRESSURE: 825050 145.404 -212.669 -99.3863 31.0704 168.094 214.203 -61.3919 206.091 259.599 PRESSAVG: 825050 -49.1859 -24.4327 -3.13642 -24.4327 -26.5918 -103.998 -3.13642 -103.998 52.321 GPRESSAVG: 825050 -40.4378 -21.0103 3.19502 -36.9461 -24.1579 -104.219 -8.93115 -102.265 42.711 ENERGY: 825050 2917.8247 12539.2384 6461.2072 266.5803 -121152.2236 1630.8199 0.0000 0.0000 32023.7385 -65312.8145 311.8424 -65089.7693 -65094.1620 310.7133 162.1148 191.0323 459662.6310 -7.8189 -7.2949 PRESSURE: 825100 252.604 -152.028 -42.3599 -152.028 -65.3789 -257.016 -42.3599 -257.016 295.297 GPRESSURE: 825100 273.332 -142.06 -81.5401 -211.256 -67.2007 -200.885 -87.7319 -18.2187 359.098 PRESSAVG: 825100 -102.075 -172.317 -189.945 -172.317 -28.5206 -52.5841 -189.945 -52.5841 -11.0512 GPRESSAVG: 825100 -101.455 -176.447 -181.363 -163.236 -37.5608 -57.0988 -199.588 -48.8536 -3.31848 ENERGY: 825100 2855.3147 12430.9157 6521.4980 286.2572 -120767.0841 1577.0023 0.0000 0.0000 31833.3788 -65262.7174 309.9887 -65040.8905 -65038.4844 311.4474 160.8408 188.4096 459833.3760 -47.2157 -47.4447 PRESSURE: 825150 -227.008 42.9411 10.1284 42.9411 -275.872 305.027 10.1284 305.027 109.573 GPRESSURE: 825150 -196.927 51.3534 -145.08 -147.316 -187.694 104.168 32.1817 159.289 143.308 PRESSAVG: 825150 -13.3124 -13.9081 46.4567 -13.9081 -318.278 91.0489 46.4567 91.0489 3.13627 GPRESSAVG: 825150 -19.2247 -16.3631 42.47 -21.1926 -310.207 94.2096 56.0921 89.3781 8.29425 ENERGY: 825150 2902.4924 12513.2124 6549.7467 254.4184 -120916.7462 1600.4838 0.0000 0.0000 31954.5033 -65141.8891 311.1682 -64920.3940 -64916.5023 310.7487 -131.1023 -80.4376 459631.3524 -109.4847 -107.0459 PRESSURE: 825200 499.12 17.3591 -252.435 17.3591 -63.672 249.116 -252.435 249.116 337.832 GPRESSURE: 825200 528.453 15.8622 -191.708 150.194 -17.4973 349.977 -267.592 359.115 327.5 PRESSAVG: 825200 32.1543 -16.675 -52.1258 -16.675 112.955 179.541 -52.1258 179.541 1.3259 GPRESSAVG: 825200 33.1312 -11.2793 -43.2094 -13.9 115.37 180.532 -52.764 191.515 -2.7365 ENERGY: 825200 2905.1907 12613.2042 6448.9808 272.3626 -120975.4110 1605.8721 0.0000 0.0000 32060.3656 -65069.4349 312.1990 -64846.5880 -64847.2828 311.0744 257.7600 279.4852 459110.1913 48.8116 48.5884 PRESSURE: 825250 -3.40808 -35.6849 -53.8357 -35.6849 455.82 -285.815 -53.8357 -285.815 -2.24607 GPRESSURE: 825250 112.622 -74.8593 -162.754 -88.6094 390.164 -273.279 -69.698 -283.467 66.0002 PRESSAVG: 825250 -36.4436 -63.0701 -171.086 -63.0701 -135.4 -54.2462 -171.086 -54.2462 2.54267 GPRESSAVG: 825250 -35.6484 -58.3263 -171.181 -65.5709 -140.18 -52.8303 -167.301 -53.0946 6.60209 ENERGY: 825250 2915.8568 12598.9362 6600.9505 264.7353 -121124.1161 1638.0085 0.0000 0.0000 32005.9247 -65099.7042 311.6689 -64876.3684 -64873.0428 311.8513 150.0552 189.5955 458818.1112 -56.4338 -56.4086 PRESSURE: 825300 52.5753 -277.04 224.025 -277.04 -90.5632 44.9928 224.025 44.9928 219.99 GPRESSURE: 825300 47.7272 -76.1902 165.08 -287.172 33.6356 25.6275 188.178 -38.9449 159.085 PRESSAVG: 825300 82.0735 16.5098 55.5748 16.5098 -208.043 76.5222 55.5748 76.5222 -91.3145 GPRESSAVG: 825300 84.2046 8.22077 46.1218 21.4826 -205.073 79.0045 55.7526 72.9752 -100.507 ENERGY: 825300 2940.0468 12513.1029 6511.8808 252.0841 -120919.4958 1511.4913 0.0000 0.0000 32045.5352 -65145.3547 312.0546 -64923.1338 -64914.6341 312.4362 60.6674 80.1492 459103.2696 -72.4281 -73.7920 PRESSURE: 825350 -190.568 266.847 0.896791 266.847 -132.528 -190.194 0.896791 -190.194 -549.637 GPRESSURE: 825350 -180.196 242.935 -48.9286 211.016 -145.112 -248.449 4.2878 -264.699 -452.876 PRESSAVG: 825350 43.4782 65.1636 87.6292 65.1636 -58.9593 108.054 87.6292 108.054 151.826 GPRESSAVG: 825350 38.0441 67.1082 97.4066 67.0009 -58.8023 106.177 80.6118 100.321 156.841 ENERGY: 825350 2887.2719 12550.3792 6549.7423 255.0299 -120713.9623 1358.2178 0.0000 0.0000 31882.2154 -65231.1058 310.4642 -65006.9548 -65007.2859 312.1308 -290.9110 -259.3947 459566.4746 45.4484 45.3609 PRESSURE: 825400 -209.354 -32.5505 -124.919 -32.5505 -193.355 12.5091 -124.919 12.5091 -321.932 GPRESSURE: 825400 -191.908 -33.5515 -84.5493 -159.549 -161.57 -36.1774 -12.7629 -51.155 -301.414 PRESSAVG: 825400 -106.514 54.9012 -33.057 54.9012 -106.717 98.1837 -33.057 98.1837 -78.8306 GPRESSAVG: 825400 -101.788 56.7119 -27.3384 54.4332 -111.238 94.4974 -31.5069 94.6571 -82.3371 ENERGY: 825400 2915.2319 12606.1140 6552.5839 254.8126 -120874.3722 1420.2395 0.0000 0.0000 31857.7380 -65267.6523 310.2259 -65044.0148 -65048.2697 310.7093 -241.5469 -218.2971 459196.1572 -97.3538 -98.4544 PRESSURE: 825450 -104.22 -112.717 34.1005 -112.717 -24.4175 82.1654 34.1005 82.1654 141.055 GPRESSURE: 825450 -100.601 -66.9958 143.725 -7.15933 106.399 95.3119 -33.3813 84.8049 97.769 PRESSAVG: 825450 144.675 -111.557 21.2054 -111.557 -29.8519 16.9401 21.2054 16.9401 -19.2029 GPRESSAVG: 825450 136.969 -94.1658 26.1652 -127.832 -21.1563 19.2039 16.8201 9.6585 -21.2737 ENERGY: 825450 2908.6178 12493.0593 6518.7876 259.1408 -120815.6561 1405.1594 0.0000 0.0000 31903.3834 -65327.5079 310.6704 -65103.6472 -65106.7680 311.3887 4.1392 34.5226 459806.9360 31.8735 31.5128 PRESSURE: 825500 -253.467 116.01 -20.5473 116.01 -86.1308 132.098 -20.5473 132.098 -133.528 GPRESSURE: 825500 -142.324 128.03 9.14051 125.745 -77.4953 236.18 23.2094 -101.423 -133.026 PRESSAVG: 825500 88.5134 -82.5597 43.2438 -82.5597 -43.6987 10.3185 43.2438 10.3185 -87.4177 GPRESSAVG: 825500 98.6175 -91.7441 30.1405 -74.5352 -49.2845 9.99666 48.6001 15.4214 -88.3284 TIMING: 825500 CPU: 2120.46, 0.0289347/step Wall: 2120.46, 0.0289347/step, 1.4186 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: 825500 2932.4499 12569.7782 6573.9777 270.6756 -120901.7631 1269.8865 0.0000 0.0000 32054.4897 -65230.5055 312.1418 -65006.7150 -65007.0366 311.4913 -157.7088 -117.6152 458892.7093 -14.2010 -12.9985 PRESSURE: 825550 -278.22 63.9138 135.083 63.9138 307.175 49.9944 135.083 49.9944 -47.1915 GPRESSURE: 825550 -171.229 80.4841 240.028 137.059 254.604 137.645 130 -96.1561 -84.6386 PRESSAVG: 825550 -244.197 18.6416 139.815 18.6416 -265.857 36.3211 139.815 36.3211 -116.208 GPRESSAVG: 825550 -244.044 19.8891 145.284 17.3301 -270.828 35.6532 138.438 34.032 -111.488 ENERGY: 825550 2894.0819 12612.2980 6548.8832 256.6570 -120852.0523 1246.4937 0.0000 0.0000 32030.0256 -65263.6128 311.9036 -65034.3338 -65057.1158 310.9019 -6.0788 -0.4211 459129.7152 -208.7539 -208.7869 PRESSURE: 825600 -95.8862 -215.772 -53.1505 -215.772 -303.827 186.673 -53.1505 186.673 -773.311 GPRESSURE: 825600 -262.443 -313.142 -6.91341 -104.667 -221.107 184.251 25.7955 54.1993 -630.981 PRESSAVG: 825600 -139.622 144.197 -2.27859 144.197 -139.375 92.6857 -2.27859 92.6857 -52.6416 GPRESSAVG: 825600 -144.667 143.167 -1.39852 149.166 -133.764 100.912 1.54437 89.5113 -51.441 ENERGY: 825600 2972.8262 12514.9051 6525.9260 260.1036 -120755.9439 1251.1276 0.0000 0.0000 32087.7901 -65143.2653 312.4661 -64919.0316 -64921.5430 311.9319 -391.0082 -371.5102 458879.2798 -110.5463 -109.9574 PRESSURE: 825650 -507.097 137.153 359.909 137.153 351.564 197.613 359.909 197.613 79.4501 GPRESSURE: 825650 -457.028 214.378 367.937 11.7976 342.88 230.845 243.888 236.624 110.407 PRESSAVG: 825650 -9.34034 -24.6642 46.744 -24.6642 11.4217 34.372 46.744 34.372 -47.7466 GPRESSAVG: 825650 -2.59229 -29.7924 45.6091 -26.4951 9.42494 35.7875 39.6389 27.0541 -46.8991 ENERGY: 825650 2964.0562 12444.8282 6605.4742 257.0155 -120585.6584 1208.4738 0.0000 0.0000 31918.1973 -65187.6131 310.8146 -64966.5632 -64958.4577 311.4872 -25.3610 -1.2472 459383.3041 -15.2217 -13.3555 PRESSURE: 825700 155.682 -84.2802 161.69 -84.2802 254.15 415.091 161.69 415.091 149.998 GPRESSURE: 825700 212.236 -44.1219 38.8184 1.02334 243.973 294.706 2.82912 404.648 163.251 PRESSAVG: 825700 -102.612 -47.4895 -48.9949 -47.4895 -45.4484 104.859 -48.9949 104.859 -88.6058 GPRESSAVG: 825700 -103.418 -38.0013 -50.4786 -49.4688 -52.4973 99.2947 -53.226 122.137 -80.8878 ENERGY: 825700 2863.1767 12439.4363 6613.2900 255.9683 -120883.3613 1519.7705 0.0000 0.0000 32006.2310 -65185.4886 311.6719 -64965.2346 -64958.8136 311.0716 186.6100 206.4867 458854.6563 -78.8887 -78.9343 PRESSURE: 825750 -24.2952 101.392 39.3292 101.392 -498.183 -60.4543 39.3292 -60.4543 -461.543 GPRESSURE: 825750 -121.549 164.667 228.363 122.834 -361.617 146.969 66.5328 -230.049 -442.403 PRESSAVG: 825750 41.4865 48.9145 94.1935 48.9145 -37.1903 139.736 94.1935 139.736 54.7544 GPRESSAVG: 825750 44.6757 44.1196 93.5247 46.9558 -34.2732 130.246 98.8292 131.878 47.8849 ENERGY: 825750 2945.4110 12434.2359 6539.3678 269.8668 -120394.2091 1235.1834 0.0000 0.0000 31763.2115 -65206.9327 309.3054 -64986.8148 -64981.2283 311.4562 -328.0071 -308.5232 460153.7800 19.6836 19.4291 PRESSURE: 825800 -90.5586 153.053 314.488 153.053 -227.33 341.241 314.488 341.241 67.1903 GPRESSURE: 825800 -81.4929 104.662 301.792 127.357 -288.251 370.226 267.834 325.4 186.798 PRESSAVG: 825800 24.6871 6.6396 90.12 6.6396 -164.351 29.9332 90.12 29.9332 -41.8509 GPRESSAVG: 825800 22.6748 -0.864945 89.8825 14.1101 -163.112 41.9718 93.9298 40.8391 -40.8565 ENERGY: 825800 2863.1931 12476.3853 6493.1628 267.6515 -120721.2276 1414.5238 0.0000 0.0000 32128.3352 -65077.9759 312.8609 -64858.7145 -64853.1339 311.2049 -83.5662 -60.9820 460569.8739 -60.5048 -60.4311 PRESSURE: 825850 55.3786 -85.0037 -220.892 -85.0037 -354.161 -314.489 -220.892 -314.489 -25.3068 GPRESSURE: 825850 128.89 -89.6591 -61.1531 32.1759 -325.152 -405.332 -79.7749 -239.56 -63.2117 PRESSAVG: 825850 -118.107 15.6725 86.6438 15.6725 -178.156 78.8908 86.6438 78.8908 -12.769 GPRESSAVG: 825850 -113.083 16.5288 82.83 -1.09926 -178.621 72.8603 85.572 79.6473 -13.1996 ENERGY: 825850 2887.1015 12501.5358 6478.7050 239.2501 -120487.2009 1338.6172 0.0000 0.0000 32157.4714 -64884.5199 313.1446 -64665.4333 -64660.0800 312.6328 -108.0298 -86.4915 460819.4919 -103.0108 -101.6346 PRESSURE: 825900 -166.807 170.108 231.742 170.108 -374.578 44.2246 231.742 44.2246 -477.935 GPRESSURE: 825900 -188.595 208.539 258.661 94.9671 -385.38 37.9775 277.459 125.694 -407.188 PRESSAVG: 825900 16.1237 5.95686 73.8201 5.95686 -199.399 -37.047 73.8201 -37.047 -22.2365 GPRESSAVG: 825900 19.8832 13.1418 66.3233 6.03358 -196.413 -39.0451 85.1089 -32.2657 -26.2928 ENERGY: 825900 2904.4107 12363.0792 6566.8629 256.8736 -120344.7463 1119.7113 0.0000 0.0000 32119.7611 -65014.0475 312.7774 -64794.4665 -64785.4464 312.1103 -339.7737 -327.0544 460698.0685 -68.5040 -67.6076 PRESSURE: 825950 -126.074 240.706 47.9431 240.706 85.5615 208.103 47.9431 208.103 -100.096 GPRESSURE: 825950 -174.71 240.676 7.19763 80.2968 107.671 358.335 88.8044 280.887 -22.2884 PRESSAVG: 825950 -154.417 19.3046 11.5412 19.3046 -125.009 70.7537 11.5412 70.7537 -97.3192 GPRESSAVG: 825950 -149.509 7.77694 27.2868 21.5172 -126.473 78.4249 2.50598 75.4001 -97.2296 ENERGY: 825950 2873.8003 12507.6940 6521.5270 286.4645 -120531.4473 1281.8646 0.0000 0.0000 31987.0743 -65073.0225 311.4853 -64850.0924 -64854.9901 311.5536 -46.8696 -29.7758 460102.7162 -125.5817 -124.4040 WRITING COORDINATES TO DCD FILE AT STEP 826000 WRITING COORDINATES TO RESTART FILE AT STEP 826000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 826000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 826000 -44.9693 -42.3503 101.266 -42.3503 -405.379 -79.2653 101.266 -79.2653 -127.743 GPRESSURE: 826000 -41.1325 93.4751 69.6112 -59.5118 -335.28 -61.5632 17.6169 -189.139 -129.096 PRESSAVG: 826000 -61.0868 -40.7868 -14.7901 -40.7868 -232.972 59.7573 -14.7901 59.7573 -20.7671 GPRESSAVG: 826000 -65.8494 -36.9598 -28.6672 -47.8574 -235.976 54.8997 -21.6376 59.1809 -20.9848 TIMING: 826000 CPU: 2134.98, 0.0290454/step Wall: 2134.98, 0.0290454/step, 1.42 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: 826000 2813.9046 12440.4892 6602.3507 248.3504 -120496.5820 1251.2842 0.0000 0.0000 31955.1247 -65185.0782 311.1742 -64960.9070 -64972.9434 311.4825 -192.6972 -168.5028 459995.0736 -104.9420 -107.6032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 826000 PRESSURE: 826050 -5.72595 50.2276 -54.2919 50.2276 102.031 210.97 -54.2919 210.97 124.097 GPRESSURE: 826050 30.007 46.2706 81.5217 -84.0432 94.0562 173.921 -24.821 230.379 158.604 PRESSAVG: 826050 -118.813 -26.174 -59.4283 -26.174 30.4492 118.288 -59.4283 118.288 -72.0293 GPRESSAVG: 826050 -119.624 -17.1079 -57.2752 -30.6474 26.2231 112.764 -62.5297 109.478 -70.5305 ENERGY: 826050 2882.5285 12385.3460 6612.6393 266.5075 -120825.9191 1401.2973 0.0000 0.0000 31980.8394 -65296.7612 311.4246 -65077.8327 -65070.0559 310.9518 73.4674 94.2225 459664.3084 -53.4643 -54.6438 PRESSURE: 826100 95.0112 203.563 -52.9203 203.563 -203.148 52.029 -52.9203 52.029 -378.618 GPRESSURE: 826100 135.497 65.2435 -42.6619 258.618 -199.011 -55.4609 -56.9222 -17.6949 -368.786 PRESSAVG: 826100 78.9221 34.4193 -42.4527 34.4193 -91.3733 33.5811 -42.4527 33.5811 40.9343 GPRESSAVG: 826100 80.919 32.2667 -27.4625 43.1284 -85.5564 45.9297 -32.3031 45.7889 36.5815 ENERGY: 826100 2931.7804 12292.7832 6535.6169 251.9775 -120857.1690 1435.7975 0.0000 0.0000 32135.4873 -65273.7263 312.9306 -65057.8525 -65039.1212 311.0841 -162.2516 -144.1001 460167.5681 9.4944 10.6481 PRESSURE: 826150 -631.13 38.4993 161.688 38.4993 -145.885 -27.4054 161.688 -27.4054 -253.269 GPRESSURE: 826150 -667.028 104.693 34.6334 0.402971 -114.119 36.9308 -46.8516 -151.401 -189.696 PRESSAVG: 826150 60.5539 28.3149 36.1992 28.3149 -56.2474 135.277 36.1992 135.277 33.1489 GPRESSAVG: 826150 58.3772 29.7358 32.9331 28.7208 -55.4338 126.035 23.865 128.627 28.6586 ENERGY: 826150 2873.5498 12459.4294 6478.7822 257.3269 -120786.9141 1400.3316 0.0000 0.0000 31937.8746 -65379.6196 311.0062 -65162.9301 -65145.8377 310.9578 -343.4281 -323.6142 460576.3086 12.4851 10.5340 PRESSURE: 826200 -12.3612 -280.16 -106.8 -280.16 49.3221 -44.4186 -106.8 -44.4186 144.167 GPRESSURE: 826200 104.793 -195.511 -46.6473 -232.426 9.43402 35.7811 -170.202 -21.8182 120.344 PRESSAVG: 826200 -225.849 25.8831 -35.9069 25.8831 -160.353 61.1571 -35.9069 61.1571 -42.7952 GPRESSAVG: 826200 -227.826 36.1815 -41.6846 18.5606 -162.238 64.0266 -28.9493 65.9119 -39.4271 ENERGY: 826200 2906.7806 12466.9804 6510.8510 278.4325 -120834.2128 1449.1264 0.0000 0.0000 31788.1292 -65433.9127 309.5480 -65209.8431 -65222.3674 310.1230 60.3761 78.1903 460914.6989 -142.9989 -143.1637 PRESSURE: 826250 -251.001 -110.307 193.988 -110.307 -351.568 89.7434 193.988 89.7434 345.955 GPRESSURE: 826250 -241.535 -101.511 32.6483 -137.649 -240.058 159.2 160.452 -121.018 226.833 PRESSAVG: 826250 18.7894 -12.056 37.486 -12.056 4.75782 98.9675 37.486 98.9675 131.802 GPRESSAVG: 826250 27.4028 -11.1611 31.2939 -12.2174 0.09045 94.3955 24.9426 85.4753 121.614 ENERGY: 826250 2911.3820 12381.7783 6512.7546 238.9518 -120829.5745 1492.1000 0.0000 0.0000 31834.0589 -65458.5488 309.9953 -65240.5994 -65229.3147 309.6067 -85.5379 -84.9201 460407.3516 51.7831 49.7024 PRESSURE: 826300 4.01101 85.5302 -55.2555 85.5302 219.655 -178.841 -55.2555 -178.841 107.029 GPRESSURE: 826300 74.8807 126.835 -117.987 186.67 268.355 -76.7781 -111.815 -189.419 71.0377 PRESSAVG: 826300 -12.1915 -2.65292 -87.1743 -2.65292 -102.054 100.926 -87.1743 100.926 -50.897 GPRESSAVG: 826300 -11.212 -13.9124 -76.1571 12.1209 -104.142 115.247 -71.341 116.515 -42.4169 ENERGY: 826300 2861.6210 12498.8115 6582.6736 252.6193 -120740.3680 1415.2023 0.0000 0.0000 31618.7775 -65510.6630 307.8989 -65290.9029 -65287.8228 308.8237 110.2318 138.0911 460540.9798 -55.0474 -52.5902 PRESSURE: 826350 -272.699 -56.0055 -62.0894 -56.0055 534.371 -360.612 -62.0894 -360.612 -551.251 GPRESSURE: 826350 -212.832 -61.0273 60.463 -65.8738 471.22 -371.559 -115.188 -503.091 -507.92 PRESSAVG: 826350 67.653 50.2454 6.51857 50.2454 3.80057 -35.9639 6.51857 -35.9639 35.2565 GPRESSAVG: 826350 67.1018 50.4944 5.77947 50.9909 1.71462 -43.9988 6.46002 -41.1135 31.1643 ENERGY: 826350 2844.5607 12447.3016 6589.5086 233.9824 -120653.4926 1285.0853 0.0000 0.0000 31838.0127 -65415.0413 310.0338 -65194.6338 -65196.1500 309.5388 -96.5266 -83.1775 460590.9051 35.5700 33.3269 PRESSURE: 826400 -94.476 194.284 -34.8844 194.284 90.1568 -122.842 -34.8844 -122.842 280.492 GPRESSURE: 826400 -96.6534 179.728 -147.885 264.306 153.632 -126.283 -9.79775 -56.5195 296.249 PRESSAVG: 826400 1.83875 119.13 21.7421 119.13 174.099 -19.1585 21.7421 -19.1585 -58.3737 GPRESSAVG: 826400 -3.02593 117.466 23.3585 115.293 174.978 -29.5495 6.50975 -17.425 -52.9948 ENERGY: 826400 2818.3510 12498.6068 6516.1629 265.1327 -120988.4574 1379.7575 0.0000 0.0000 31988.3632 -65522.0833 311.4979 -65300.3076 -65302.5800 309.5112 92.0574 117.7426 459235.9398 39.1881 39.6524 PRESSURE: 826450 -19.1495 -46.4669 -39.4507 -46.4669 32.2646 46.5822 -39.4507 46.5822 58.4819 GPRESSURE: 826450 101.581 -163.842 -28.5158 147.609 54.8025 154.718 -90.9849 -13.4893 30.3584 PRESSAVG: 826450 56.2719 15.4908 30.0105 15.4908 109.957 -6.15253 30.0105 -6.15253 72.8503 GPRESSAVG: 826450 54.2054 26.9843 23.5341 23.3402 116.733 -2.92873 45.3444 0.482588 63.5636 ENERGY: 826450 2886.8380 12319.4477 6612.5062 255.4616 -120840.6875 1593.5535 0.0000 0.0000 31733.3720 -65439.5086 309.0148 -65220.0486 -65217.3775 309.6495 23.8657 62.2474 459728.0557 79.6930 78.1672 PRESSURE: 826500 9.85497 -107.607 133.679 -107.607 292.176 -222.577 133.679 -222.577 -7.21583 GPRESSURE: 826500 113.95 -64.3908 62.0089 -138.246 236.466 -205.598 122.139 -244.202 50.1968 PRESSAVG: 826500 71.275 31.5441 -4.60542 31.5441 -5.58296 -5.69682 -4.60542 -5.69682 -120.8 GPRESSAVG: 826500 75.1641 34.1893 -2.86091 9.75616 -2.44677 -8.30704 -6.72972 -7.46845 -124.776 TIMING: 826500 CPU: 2149.39, 0.0288274/step Wall: 2149.39, 0.0288274/step, 1.40534 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: 826500 2809.6862 12366.0595 6545.7516 267.2432 -120527.8925 1319.1005 0.0000 0.0000 31694.3262 -65525.7254 308.6346 -65306.2249 -65299.6130 309.1482 98.2718 133.5377 460774.6505 -18.3694 -17.3528 PRESSURE: 826550 -256.977 4.00325 159.724 4.00325 -207.682 -74.5563 159.724 -74.5563 -361.266 GPRESSURE: 826550 -253.979 154.65 199.426 132.543 -97.1185 -47.2042 189.289 -86.5573 -381.91 PRESSAVG: 826550 -108.307 26.6429 101.79 26.6429 -228.593 9.35122 101.79 9.35122 -19.7271 GPRESSAVG: 826550 -107.847 20.7625 108.904 43.1753 -229.416 10.1784 94.904 15.4413 -16.5916 ENERGY: 826550 2914.9264 12351.0005 6572.8448 247.6959 -120829.5750 1357.1085 0.0000 0.0000 31801.3211 -65584.6778 309.6765 -65361.3102 -65371.8905 308.9161 -275.3084 -244.3358 459552.1980 -118.8758 -117.9514 PRESSURE: 826600 441.77 78.598 -99.6591 78.598 264.809 34.64 -99.6591 34.64 -335.73 GPRESSURE: 826600 358.747 112.703 -25.5694 98.494 291.272 219.974 34.5149 66.6665 -262.305 PRESSAVG: 826600 -2.91971 41.9663 4.73658 41.9663 -32.6501 20.4803 4.73658 20.4803 13.5198 GPRESSAVG: 826600 -4.14554 38.2751 -1.1415 39.8466 -30.6039 32.3036 4.87399 12.7384 14.8658 ENERGY: 826600 2897.9728 12308.3512 6519.1428 248.7159 -120957.2532 1501.1827 0.0000 0.0000 31868.1276 -65613.7602 310.3271 -65395.5168 -65387.6364 309.1954 123.6165 129.2377 458811.7766 -7.3500 -6.6279 PRESSURE: 826650 28.5365 -144.633 242.088 -144.633 80.0154 313.186 242.088 313.186 189.133 GPRESSURE: 826650 56.5052 -240.139 172.841 -15.3211 143.027 192.714 244.491 285.488 181.304 PRESSAVG: 826650 25.5152 76.6352 29.0424 76.6352 -62.8234 39.5874 29.0424 39.5874 0.103757 GPRESSAVG: 826650 26.7284 70.8847 39.1964 70.7484 -57.3201 40.3313 38.6991 41.8221 3.15478 ENERGY: 826650 2896.7363 12525.5586 6563.3864 257.5039 -120875.7693 1363.1701 0.0000 0.0000 31696.0374 -65573.3767 308.6513 -65356.0791 -65345.3236 309.1714 99.2283 126.9453 459621.6148 -12.4015 -9.1457 PRESSURE: 826700 -445.779 16.6474 294.739 16.6474 -277.884 -72.3457 294.739 -72.3457 382.385 GPRESSURE: 826700 -463.847 -19.0335 74.5055 33.4336 -201.684 -34.5655 244.595 132.007 329.784 PRESSAVG: 826700 -171.395 73.1723 10.7901 73.1723 -253.807 17.0471 10.7901 17.0471 -26.0331 GPRESSAVG: 826700 -177.618 70.0261 -4.66671 70.8646 -243.726 11.96 10.4354 12.0875 -24.9244 ENERGY: 826700 2854.5529 12515.3191 6512.9922 280.6340 -120846.4642 1426.4604 0.0000 0.0000 31772.3956 -65484.1101 309.3948 -65264.8289 -65259.1314 310.2704 -113.7591 -111.9156 460479.8060 -150.4118 -148.7564 PRESSURE: 826750 -279.279 -26.4008 202.636 -26.4008 -705.546 51.8582 202.636 51.8582 -312.599 GPRESSURE: 826750 -367.548 -103.197 165.748 117.231 -569.112 -12.6437 162.227 -2.6262 -287.569 PRESSAVG: 826750 41.6368 -30.2148 -4.54046 -30.2148 -195.873 124.921 -4.54046 124.921 77.0741 GPRESSAVG: 826750 43.5779 -35.0394 5.4065 -23.0192 -199.119 125.369 -18.8167 122.43 80.9764 ENERGY: 826750 2954.3687 12435.3071 6545.9039 241.2586 -120730.9531 1319.1560 0.0000 0.0000 31702.9658 -65531.9931 308.7187 -65308.8103 -65316.4041 310.0699 -432.4749 -408.0761 460213.9937 -25.7206 -24.8548 PRESSURE: 826800 71.1472 36.3675 -56.7064 36.3675 -411.395 -80.8771 -56.7064 -80.8771 21.3492 GPRESSURE: 826800 123.379 39.9062 -36.3344 -11.2618 -359.903 -62.0334 -16.6219 70.3988 28.0044 PRESSAVG: 826800 -72.902 71.7975 109.014 71.7975 -144.811 -52.1508 109.014 -52.1508 61.658 GPRESSAVG: 826800 -69.4958 84.4539 114.955 71.891 -136.166 -56.0865 120.14 -41.8239 54.6923 ENERGY: 826800 2905.1899 12287.7189 6532.8771 259.0527 -121046.9448 1670.9780 0.0000 0.0000 31749.8095 -65641.3187 309.1749 -65423.1634 -65412.7722 309.5466 -106.2996 -69.5067 460123.0858 -52.0184 -50.3231 PRESSURE: 826850 457.529 -54.0086 -122.632 -54.0086 289.374 -173.461 -122.632 -173.461 525.97 GPRESSURE: 826850 460.087 -128.664 -278.821 -112.599 251.741 -41.3347 -150.83 -169.236 646.512 PRESSAVG: 826850 76.3759 -120.885 34.3334 -120.885 -8.79621 -55.0142 34.3334 -55.0142 -56.9825 GPRESSAVG: 826850 73.8531 -114.644 19.6585 -132.552 -9.76109 -39.0973 39.1537 -50.2741 -51.0478 ENERGY: 826850 2889.8818 12382.6280 6608.2525 259.1309 -121327.5071 1803.4450 0.0000 0.0000 31685.5701 -65698.5987 308.5493 -65478.7061 -65477.9500 309.3950 424.2911 452.7803 459763.2470 3.5324 4.3481 PRESSURE: 826900 -124.623 229.057 -40.6424 229.057 -181.184 -173.242 -40.6424 -173.242 361.489 GPRESSURE: 826900 -46.6466 291.766 -43.6696 183.489 -204.862 -166.109 26.1452 -70.1136 312.928 PRESSAVG: 826900 92.8262 23.5194 -96.5617 23.5194 21.3072 47.9177 -96.5617 47.9177 34.2802 GPRESSAVG: 826900 92.2838 28.3009 -92.7007 23.2528 18.3062 56.4439 -109.906 37.9529 37.2827 ENERGY: 826900 2900.3339 12388.3653 6556.9864 260.9012 -121196.1014 1601.5286 0.0000 0.0000 31630.0888 -65857.8972 308.0091 -65642.9250 -65626.6823 308.4259 18.5606 20.4730 459688.3531 49.4712 49.2909 PRESSURE: 826950 242.463 15.2794 -138.262 15.2794 -624.409 331.728 -138.262 331.728 -70.4041 GPRESSURE: 826950 197.816 62.6563 -211.915 207.847 -517.93 321.561 43.165 341.692 -25.791 PRESSAVG: 826950 -138.688 44.1726 -92.8819 44.1726 -81.5606 66.4123 -92.8819 66.4123 1.53112 GPRESSAVG: 826950 -145.453 37.1622 -91.6615 54.3819 -73.7959 53.4552 -99.275 66.6742 -1.53116 ENERGY: 826950 2881.5491 12298.2142 6591.8860 263.7380 -120693.3948 1094.3093 0.0000 0.0000 31746.7076 -65816.9907 309.1447 -65600.4134 -65593.6334 308.6052 -150.7836 -115.3018 460305.8798 -72.9058 -73.5933 PRESSURE: 827000 217.848 20.9939 -295.358 20.9939 -150.824 -8.70364 -295.358 -8.70364 -155.943 GPRESSURE: 827000 314.965 3.67969 -145.338 32.3514 -164.684 -171.361 -160.405 -15.1193 -121.705 PRESSAVG: 827000 109.231 35.8645 -94.2473 35.8645 41.1921 44.4798 -94.2473 44.4798 -121.892 GPRESSAVG: 827000 109.51 40.5469 -97.0279 23.1228 30.6094 52.3956 -80.2023 52.1434 -114.466 TIMING: 827000 CPU: 2163.75, 0.0287041/step Wall: 2163.75, 0.0287041/step, 1.39534 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: 827000 2920.3652 12368.4678 6576.6288 249.9794 -121363.0564 1750.6127 0.0000 0.0000 31708.9840 -65788.0185 308.7773 -65570.0818 -65563.9711 309.3480 -29.6397 9.5252 459470.4392 9.5103 8.5513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 827000 WRITING COORDINATES TO DCD FILE AT STEP 827000 WRITING COORDINATES TO RESTART FILE AT STEP 827000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 827000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 827050 106.686 -106.463 25.5873 -106.463 -100.319 324.9 25.5873 324.9 79.6321 GPRESSURE: 827050 100.155 -213.617 -160.487 71.6249 -39.2322 295.547 66.2806 294.868 30.0353 PRESSAVG: 827050 184.596 40.1044 -143.188 40.1044 -140.207 71.4371 -143.188 71.4371 -9.48533 GPRESSAVG: 827050 186.704 46.1299 -146.44 44.7718 -136.433 64.8146 -148.244 70.1111 -11.9776 ENERGY: 827050 2830.3015 12402.7025 6573.9315 264.8363 -121165.7872 1535.8247 0.0000 0.0000 31751.7274 -65806.4632 309.1936 -65586.1413 -65587.2564 309.6899 28.6666 30.3193 459393.0031 11.6344 12.7644 PRESSURE: 827100 275.328 161.288 156.578 161.288 0.884224 37.3893 156.578 37.3893 403.195 GPRESSURE: 827100 306.153 150.143 97.0247 216.188 8.74813 175.803 164.68 175.414 514.077 PRESSAVG: 827100 -66.4081 47.0523 -70.5947 47.0523 -122.236 52.9965 -70.5947 52.9965 -46.4015 GPRESSAVG: 827100 -70.7701 46.5034 -70.3987 44.9036 -121.033 46.5603 -78.536 58.6148 -40.0264 ENERGY: 827100 2854.5987 12335.6462 6539.2739 282.8642 -121185.1967 1637.3284 0.0000 0.0000 31745.8628 -65789.6225 309.1365 -65571.8488 -65562.3313 309.1476 226.4691 276.3261 459248.6205 -78.3485 -77.2764 PRESSURE: 827150 -319.543 -106.363 -191.011 -106.363 -538.987 1.87066 -191.011 1.87066 131.997 GPRESSURE: 827150 -235.469 105.972 -133.765 -7.07905 -503.276 -58.0362 -121.476 -31.5345 113.235 PRESSAVG: 827150 -76.7021 40.7279 -49.8315 40.7279 -220.731 118.809 -49.8315 118.809 8.25435 GPRESSAVG: 827150 -77.5866 54.7138 -35.6903 39.9762 -210.548 115.981 -57.291 120.194 4.57487 ENERGY: 827150 2895.2827 12533.2083 6555.8036 260.4345 -121115.8070 1386.0535 0.0000 0.0000 31733.6418 -65751.3825 309.0175 -65529.7858 -65535.6600 309.8270 -242.1776 -208.5031 459889.6791 -96.3928 -94.5198 PRESSURE: 827200 408.713 116.437 -368.728 116.437 -385.606 -262.815 -368.728 -262.815 -404.831 GPRESSURE: 827200 168.261 27.0312 -400.473 154.03 -212.509 -161.2 -98.9399 -379.93 -331.075 PRESSAVG: 827200 147.13 -0.880483 -72.94 -0.880483 -117.467 83.2981 -72.94 83.2981 -11.9735 GPRESSAVG: 827200 139.877 -18.3577 -77.1795 -3.95351 -122.021 83.8044 -67.5579 68.794 -4.12426 ENERGY: 827200 2883.5917 12540.2396 6541.6076 253.4618 -121208.6944 1556.1093 0.0000 0.0000 31804.1582 -65629.5262 309.7041 -65406.6485 -65420.7115 309.9746 -127.2413 -125.1076 459680.1290 5.8963 4.5773 PRESSURE: 827250 -164.434 -124.049 -341.647 -124.049 -278.067 73.688 -341.647 73.688 38.6472 GPRESSURE: 827250 -77.3362 -113.885 -345.313 -189.742 -213.971 193.864 -320.68 -47.9116 -13.6014 PRESSAVG: 827250 15.4068 158.046 -34.2291 158.046 -113.791 -23.9056 -34.2291 -23.9056 50.0656 GPRESSAVG: 827250 14.0953 163.286 -33.3267 154.265 -104.746 -26.6023 -29.5054 -13.3206 43.0962 ENERGY: 827250 2842.8234 12352.4836 6525.2429 276.0901 -120968.5778 1410.4448 0.0000 0.0000 31926.4602 -65635.0327 310.8951 -65417.3875 -65407.5611 310.4168 -134.6179 -101.6363 459786.6969 -16.1061 -15.8516 PRESSURE: 827300 -440.099 419.519 45.0911 419.519 436.561 -37.034 45.0911 -37.034 -401.826 GPRESSURE: 827300 -432.164 369.425 88.3199 424.728 317.362 172.875 146.159 -218.459 -241.436 PRESSAVG: 827300 -99.295 -16.2079 -183.48 -16.2079 -77.4094 126.721 -183.48 126.721 -123.716 GPRESSAVG: 827300 -89.7179 -18.6728 -183.79 -6.89734 -88.9997 126.22 -185.313 118.475 -122.333 ENERGY: 827300 2862.0988 12395.1635 6554.7073 250.6513 -121024.9769 1625.3893 0.0000 0.0000 31600.8521 -65736.1147 307.7244 -65514.7663 -65518.6611 309.8650 -135.1213 -118.7460 460026.5482 -100.1401 -100.3501 PRESSURE: 827350 143.8 260.526 108.596 260.526 -411.687 -63.1491 108.596 -63.1491 15.0944 GPRESSURE: 827350 168.972 171.297 104.445 386.632 -279.96 -73.1078 -31.5563 -58.597 -47.2313 PRESSAVG: 827350 -198.414 83.1872 -7.65202 83.1872 27.0239 121.782 -7.65202 121.782 0.97054 GPRESSAVG: 827350 -200.901 92.0321 -12.7395 78.2716 31.8856 124.571 -2.83363 126.485 -0.657332 ENERGY: 827350 2845.1096 12432.7044 6561.9733 281.5038 -120927.5733 1356.7252 0.0000 0.0000 31684.0316 -65765.5254 308.5344 -65546.8111 -65541.3470 308.4978 -84.2640 -52.7399 460145.5880 -56.8066 -56.5575 PRESSURE: 827400 253.973 182.74 41.4354 182.74 -237.853 205.808 41.4354 205.808 -73.2268 GPRESSURE: 827400 304.099 233.842 156.599 178.169 -264.445 162.783 41.6771 279.82 -36.7167 PRESSAVG: 827400 94.7067 62.0454 35.4216 62.0454 -160.487 42.4178 35.4216 42.4178 101.979 GPRESSAVG: 827400 90.7451 52.7738 45.9041 59.2221 -159.187 39.2744 27.3874 44.4383 102.377 ENERGY: 827400 2863.4733 12329.6613 6567.0605 256.6321 -121131.7089 1523.3421 0.0000 0.0000 31964.3609 -65627.1787 311.2642 -65409.0704 -65403.1468 309.1365 -19.0356 0.9791 459414.8940 12.0662 11.3115 PRESSURE: 827450 -769.286 15.2635 -146.859 15.2635 -432.397 155.596 -146.859 155.596 91.8593 GPRESSURE: 827450 -670.363 -68.5444 -121.621 21.5486 -343.172 132.453 -104.632 92.5125 -10.4927 PRESSAVG: 827450 -23.6698 70.6251 -67.1113 70.6251 -77.9834 108.406 -67.1113 108.406 -10.5364 GPRESSAVG: 827450 -22.2276 86.3227 -56.7753 77.077 -78.7239 112.353 -72.8243 109.3 -9.44629 ENERGY: 827450 2868.7318 12528.4928 6548.9956 271.4557 -120946.8288 1368.0458 0.0000 0.0000 31930.4876 -65430.6195 310.9343 -65207.8145 -65219.2158 310.2548 -369.9411 -341.3426 460214.1619 -37.3966 -36.7993 PRESSURE: 827500 -47.8246 337.225 150.298 337.225 -174.913 160.315 150.298 160.315 64.815 GPRESSURE: 827500 -140.439 373.863 125.056 413.639 -88.6969 177.527 171.015 109.71 168.781 PRESSAVG: 827500 61.1721 35.1024 -41.0298 35.1024 -131.842 99.726 -41.0298 99.726 17.0477 GPRESSAVG: 827500 56.3785 34.7957 -46.3284 27.3724 -128.139 98.4261 -27.1818 94.3453 19.0555 TIMING: 827500 CPU: 2178.11, 0.0287223/step Wall: 2178.11, 0.0287223/step, 1.39223 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: 827500 2898.1971 12488.7229 6467.3198 279.1242 -121083.8027 1634.4990 0.0000 0.0000 31876.3347 -65439.6050 310.4070 -65217.3764 -65221.3910 310.7502 -52.6409 -20.1184 460310.5318 -17.8740 -17.5684 PRESSURE: 827550 260.008 -3.42451 158.584 -3.42451 -250.513 -259.03 158.584 -259.03 -62.8799 GPRESSURE: 827550 233.807 20.8599 131.49 68.6077 -188.616 -288.081 135.332 -129.096 -29.7021 PRESSAVG: 827550 27.2638 68.7149 -26.5018 68.7149 110.874 69.7405 -26.5018 69.7405 14.5421 GPRESSAVG: 827550 23.3252 67.2589 -35.4833 92.4161 112.316 71.5139 -36.2344 72.9602 15.5197 ENERGY: 827550 2876.8852 12498.6901 6499.8883 263.6700 -120899.5425 1370.4165 0.0000 0.0000 31931.4373 -65458.5552 310.9436 -65236.0772 -65238.9923 310.2023 -17.7951 5.1629 460489.9334 50.8934 50.3869 PRESSURE: 827600 -599.821 223.006 -134.285 223.006 402.04 111.232 -134.285 111.232 513.291 GPRESSURE: 827600 -497.584 102.359 4.57957 212.803 472.369 99.0141 -143.747 170.519 380.368 PRESSAVG: 827600 -8.5647 95.0616 -31.7568 95.0616 -133.09 -72.2991 -31.7568 -72.2991 6.36535 GPRESSAVG: 827600 -2.3356 98.3015 -27.2234 84.2978 -128.199 -76.6438 -25.7908 -56.4853 -2.01506 ENERGY: 827600 2862.8648 12494.4869 6547.6439 258.4106 -120642.2550 1195.2124 0.0000 0.0000 31839.6355 -65444.0009 310.0496 -65223.2426 -65218.8795 310.2284 105.1700 118.3842 459722.6355 -45.0964 -44.1833 PRESSURE: 827650 -128.865 -265.841 -68.0044 -265.841 9.70052 -36.5346 -68.0044 -36.5346 105.813 GPRESSURE: 827650 -63.7018 -293.339 -87.0774 -73.0213 38.8085 -15.4351 -41.9084 -47.4442 103.731 PRESSAVG: 827650 -54.0726 123.526 15.7918 123.526 -127.701 90.1493 15.7918 90.1493 15.131 GPRESSAVG: 827650 -52.568 120.784 17.6417 121.162 -126.013 95.0151 8.75593 78.5324 16.3477 ENERGY: 827650 2832.5656 12399.0954 6499.0016 232.9725 -120733.7509 1581.0989 0.0000 0.0000 31707.9564 -65481.0605 308.7673 -65259.1983 -65260.2206 310.2585 -4.4505 26.2794 459943.5467 -55.5475 -54.0778 PRESSURE: 827700 33.1267 144.737 16.9768 144.737 -536.597 -101.247 16.9768 -101.247 -446.874 GPRESSURE: 827700 69.2525 85.9149 140.169 14.0143 -445.812 -64.6104 41.2183 -129.007 -485.985 PRESSAVG: 827700 304.028 38.4108 40.8102 38.4108 -112.299 -98.9548 40.8102 -98.9548 -26.8479 GPRESSAVG: 827700 301.61 50.3503 41.6569 32.8995 -108.403 -92.2038 37.5518 -109.247 -21.6746 ENERGY: 827700 2852.3874 12416.7364 6536.8055 250.7230 -120951.4770 1514.1076 0.0000 0.0000 31945.9995 -65434.7176 311.0854 -65215.0517 -65208.9588 310.3762 -316.7815 -287.5149 460189.5711 54.9603 57.1775 PRESSURE: 827750 224.362 -180.571 306.801 -180.571 151.562 -148.698 306.801 -148.698 333.883 GPRESSURE: 827750 280.028 -139.284 455.565 -94.6354 149.336 -131.534 141.78 -226.978 390.438 PRESSAVG: 827750 -16.1395 83.43 17.1098 83.43 -76.8979 20.6118 17.1098 20.6118 51.0425 GPRESSAVG: 827750 -6.53918 75.9929 10.5687 80.6572 -79.5254 17.0615 28.8903 26.8635 43.2487 ENERGY: 827750 2858.1761 12473.6984 6528.8268 267.2991 -120821.6483 1555.0677 0.0000 0.0000 31768.7076 -65369.8726 309.3589 -65147.4597 -65149.1630 309.7207 236.6023 273.2675 459755.8361 -13.9983 -14.2720 PRESSURE: 827800 -144.797 64.298 147.571 64.298 153.188 -155.909 147.571 -155.909 640.056 GPRESSURE: 827800 -84.1688 49.0473 219.122 138.73 212.152 -366.395 90.0145 -138.476 606.401 PRESSAVG: 827800 -97.1394 108.672 20.8707 108.672 90.5642 -81.9703 20.8707 -81.9703 -23.2075 GPRESSAVG: 827800 -106.966 116.061 24.8582 111.326 90.7148 -96.414 16.9116 -75.6303 -18.1006 ENERGY: 827800 2868.0641 12375.5715 6563.7736 265.1108 -120895.6412 1472.3732 0.0000 0.0000 31873.7366 -65477.0115 310.3817 -65259.9351 -65241.5910 309.6260 216.1491 244.7949 460630.4331 -9.9276 -11.4505 PRESSURE: 827850 175.534 299.871 -163.814 299.871 180.727 -243.64 -163.814 -243.64 391.664 GPRESSURE: 827850 241.399 193.061 -228.266 274.074 56.5816 -218.487 -233.254 -224.506 540.033 PRESSAVG: 827850 50.5343 -24.3896 80.777 -24.3896 9.98489 65.3239 80.777 65.3239 -80.6769 GPRESSAVG: 827850 60.0023 -35.4216 68.6202 -18.7046 0.449939 72.2476 79.8819 68.364 -80.1765 ENERGY: 827850 2836.8677 12417.4387 6519.7842 254.3408 -120786.2294 1460.6261 0.0000 0.0000 31953.0252 -65344.1467 311.1538 -65123.7464 -65120.8116 310.2696 249.3081 279.3377 459967.5984 -6.7192 -6.5747 PRESSURE: 827900 23.0844 21.6328 285.172 21.6328 94.5659 -16.9981 285.172 -16.9981 -213.861 GPRESSURE: 827900 -17.2028 58.4383 261.386 -10.2032 164.703 -48.2821 389.874 -111.508 -159.766 PRESSAVG: 827900 -13.1824 -9.98738 -10.592 -9.98738 2.69232 28.3179 -10.592 28.3179 41.8604 GPRESSAVG: 827900 -17.3878 -3.87497 -11.2902 -13.9837 4.12628 28.5225 -21.7247 25.6555 46.3167 ENERGY: 827900 2770.4465 12270.1893 6536.2833 264.3871 -120544.6098 1325.1750 0.0000 0.0000 31860.6382 -65517.4904 310.2541 -65299.2093 -65287.0680 310.2597 -32.0702 -4.0884 460695.3914 10.4568 11.0184 PRESSURE: 827950 -472.544 54.9382 214.808 54.9382 105.161 -116.811 214.808 -116.811 -498.258 GPRESSURE: 827950 -510.578 -55.2028 183.627 -21.3348 56.3945 -130.587 253.039 -94.234 -347.008 PRESSAVG: 827950 -62.7867 76.6522 6.27139 76.6522 -13.2384 -30.5226 6.27139 -30.5226 17.0087 GPRESSAVG: 827950 -63.4855 69.4473 17.7722 73.4317 -19.8426 -22.8458 9.98001 -41.4224 22.0614 ENERGY: 827950 2898.4205 12373.7494 6490.1371 281.1833 -120514.2872 1239.3748 0.0000 0.0000 31795.4147 -65436.0073 309.6190 -65213.1891 -65218.4420 309.7132 -288.5470 -267.0640 460871.3325 -19.6722 -20.4222 PRESSURE: 828000 427.277 -118.038 -82.8473 -118.038 -679.459 -69.382 -82.8473 -69.382 1.06393 GPRESSURE: 828000 425.309 -157.334 -121.138 -164.459 -618.171 -66.3429 -36.7061 12.4243 38.1467 PRESSAVG: 828000 30.949 -38.3844 -3.02965 -38.3844 -43.5356 71.8615 -3.02965 71.8615 -55.9826 GPRESSAVG: 828000 29.5267 -42.9896 -5.31156 -43.0162 -41.6686 71.5243 -0.627132 78.2608 -59.5447 TIMING: 828000 CPU: 2192.42, 0.0286226/step Wall: 2192.42, 0.0286226/step, 1.38343 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: 828000 2850.3691 12386.1180 6546.3919 255.3813 -120781.0308 1475.5625 0.0000 0.0000 31935.0776 -65332.1303 310.9790 -65111.3489 -65111.4892 309.9696 -83.7060 -51.5716 460803.0927 -22.8564 -23.8956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 828000 WRITING COORDINATES TO DCD FILE AT STEP 828000 WRITING COORDINATES TO RESTART FILE AT STEP 828000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 828000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 828050 -352.092 -62.7046 110.724 -62.7046 -298.815 259.65 110.724 259.65 -353.345 GPRESSURE: 828050 -353.198 43.3 81.7278 -44.0493 -268.19 200.225 166.157 116.443 -271.046 PRESSAVG: 828050 71.398 9.14853 80.4986 9.14853 -249.086 14.6494 80.4986 14.6494 4.44104 GPRESSAVG: 828050 73.6916 9.81934 69.8045 20.6021 -245.1 18.4124 74.9838 9.90929 -4.41148 ENERGY: 828050 2891.5974 12371.9397 6527.4491 245.5652 -120801.0495 1401.1100 0.0000 0.0000 32099.8950 -65263.4932 312.5840 -65045.0370 -65035.7407 310.8018 -334.7504 -297.4778 461378.9920 -57.7491 -58.6067 PRESSURE: 828100 159.601 -71.8332 94.2671 -71.8332 -151.086 -88.8716 94.2671 -88.8716 156.869 GPRESSURE: 828100 216.619 -46.9988 130.371 -115.593 -287.119 9.34975 72.9451 -62.448 310.559 PRESSAVG: 828100 -53.7116 -54.7112 65.4474 -54.7112 -40.3215 127.347 65.4474 127.347 -64.2695 GPRESSAVG: 828100 -58.5322 -44.6294 76.058 -61.3921 -46.2254 125.089 74.1149 130.952 -52.2214 ENERGY: 828100 2872.1547 12498.7056 6555.4814 260.0681 -121033.5672 1651.2323 0.0000 0.0000 32029.7468 -65166.1783 311.9009 -64949.4268 -64932.8976 311.4279 55.1281 80.0197 459649.0221 -52.7675 -52.3263 PRESSURE: 828150 576.591 23.0675 224.876 23.0675 -199.912 53.5083 224.876 53.5083 126.982 GPRESSURE: 828150 577.127 45.3046 260.229 -161.189 -242.342 214.584 189.499 -40.6512 187.165 PRESSAVG: 828150 128.095 12.9792 41.3353 12.9792 -176.182 -16.9736 41.3353 -16.9736 103.268 GPRESSAVG: 828150 134.48 12.1648 34.9697 11.6996 -179.444 -16.3477 28.4324 -11.101 105.956 ENERGY: 828150 2882.5186 12461.8956 6568.8291 268.0180 -120740.3357 1423.9399 0.0000 0.0000 32008.5543 -65126.5801 311.6945 -64909.2605 -64895.3177 311.3567 167.8870 173.9838 460318.4102 18.3937 20.3305 PRESSURE: 828200 116.17 -182.707 12.0402 -182.707 -189.685 126.23 12.0402 126.23 269.339 GPRESSURE: 828200 5.14547 -104.745 -14.219 -174.281 -49.7096 186.934 1.17376 -151.602 344.59 PRESSAVG: 828200 26.4708 -55.1259 18.9483 -55.1259 -109.249 -29.8284 18.9483 -29.8284 -66.0664 GPRESSAVG: 828200 26.4832 -53.7904 25.6939 -54.8755 -103.484 -42.7252 24.3105 -30.9182 -68.1361 ENERGY: 828200 2920.7487 12496.5117 6518.0617 267.0419 -120734.0989 1510.2516 0.0000 0.0000 31879.4131 -65142.0702 310.4370 -64919.3955 -64924.9469 311.5154 65.2745 100.0085 460364.2421 -49.6149 -48.3789 PRESSURE: 828250 253.7 58.7038 56.1263 58.7038 132.934 143.528 56.1263 143.528 92.6032 GPRESSURE: 828250 298.152 97.7487 126.024 53.0645 91.4166 215.169 75.9973 58.289 162.588 PRESSAVG: 828250 -45.1211 61.4917 -74.4286 61.4917 6.80285 -143.102 -74.4286 -143.102 40.0132 GPRESSAVG: 828250 -53.0181 70.6496 -78.189 62.4714 4.10222 -143.924 -74.9983 -150.114 53.4512 ENERGY: 828250 2840.2601 12364.3417 6505.3673 252.0918 -120789.5022 1529.0373 0.0000 0.0000 32014.7864 -65283.6177 311.7552 -65061.5912 -65062.6846 310.3730 159.7455 184.0524 459770.1074 0.5650 1.5118 PRESSURE: 828300 97.8319 -37.7812 -79.608 -37.7812 19.5086 -52.663 -79.608 -52.663 94.9197 GPRESSURE: 828300 265.851 -134.571 -123.751 -60.1592 1.24194 9.19848 -80.9151 -112.439 -23.1195 PRESSAVG: 828300 -183.963 -1.28448 -32.3441 -1.28448 -181.32 0.00316592 -32.3441 0.00316593 -44.2517 GPRESSAVG: 828300 -181.319 -7.13514 -32.7636 -7.75178 -180.788 7.87162 -36.8757 1.79081 -45.3888 ENERGY: 828300 2832.5885 12571.1202 6506.4221 255.3762 -120637.1397 1354.8151 0.0000 0.0000 31942.5061 -65174.3115 311.0513 -64956.5526 -64946.2962 310.4793 70.7534 81.3244 459836.1448 -136.5118 -135.8318 PRESSURE: 828350 -257.904 -220.213 259.797 -220.213 -80.3306 5.64542 259.797 5.64542 12.0003 GPRESSURE: 828350 -216.937 -115.055 285.225 -260.743 -69.3494 -40.4664 170.167 -14.8942 46.6509 PRESSAVG: 828350 0.183998 -8.57418 -1.15438 -8.57418 45.3396 -60.3128 -1.15438 -60.3128 0.395914 GPRESSAVG: 828350 6.1033 -7.76821 -3.76664 2.33346 56.3487 -56.8466 -0.173316 -57.635 -10.2504 ENERGY: 828350 2923.6313 12364.5990 6511.8830 240.4319 -120576.7698 1330.8888 0.0000 0.0000 31908.0729 -65297.2630 310.7160 -65076.4996 -65074.7669 310.4245 -108.7448 -79.8786 459180.0317 15.3065 17.4005 LDB: TIME 2210.65 LOAD: AVG 2.65477 MAX 2.78029 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809745 LDB: TIME 2210.65 LOAD: AVG 2.65477 MAX 2.70152 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.809745 PRESSURE: 828400 -38.8838 -158.698 84.3625 -158.698 160.161 -271.796 84.3625 -271.796 177.339 GPRESSURE: 828400 14.1052 -174.254 212.199 -32.1714 196.649 -192.535 20.3791 -209.16 147.506 PRESSAVG: 828400 -118.52 -62.6383 -47.969 -62.6383 0.700505 -29.9455 -47.969 -29.9455 46.2272 GPRESSAVG: 828400 -114.586 -56.2512 -43.2576 -68.7083 -10.0953 -27.2057 -47.1889 -31.2144 54.2998 ENERGY: 828400 2908.6125 12445.6794 6523.4658 261.2526 -120646.3181 1309.8588 0.0000 0.0000 31854.1932 -65343.2558 310.1914 -65122.7003 -65121.9845 310.3379 99.5388 119.4202 459508.0671 -23.8642 -23.4605 PRESSURE: 828450 -43.4028 -138.492 95.8043 -138.492 95.6076 2.4051 95.8043 2.4051 212.824 GPRESSURE: 828450 -99.8756 -230.656 160.02 -131.285 224.817 171.1 141.74 -60.8176 173.951 PRESSAVG: 828450 32.4523 16.8708 -37.2504 16.8708 -72.3408 62.8231 -37.2504 62.8231 -108.274 GPRESSAVG: 828450 18.6157 8.96328 -38.8305 22.9238 -59.4312 57.2141 -35.654 62.8549 -112.123 ENERGY: 828450 2899.8279 12522.8338 6523.0603 274.7237 -120877.8887 1505.8862 0.0000 0.0000 31818.2507 -65333.3060 309.8414 -65108.7688 -65125.1671 310.3289 88.3430 99.6309 459438.6128 -49.3877 -50.9797 PRESSURE: 828500 216.934 201.772 195.348 201.772 -52.4682 134.175 195.348 134.175 543.426 GPRESSURE: 828500 125.976 178.957 182.172 183.337 -5.54751 67.3118 209.612 -3.27452 572.208 PRESSAVG: 828500 -6.38089 -4.17551 16.1708 -4.17551 38.5057 -11.1807 16.1708 -11.1807 58.9089 GPRESSAVG: 828500 -1.4409 -2.65789 10.5315 5.03171 27.8204 -6.03238 15.3574 -17.6348 62.3261 TIMING: 828500 CPU: 2206.77, 0.0287108/step Wall: 2206.77, 0.0287108/step, 1.3837 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: 828500 2858.4734 12602.8654 6559.3522 265.0779 -120739.5578 1350.4986 0.0000 0.0000 31762.3625 -65340.9277 309.2971 -65118.2602 -65128.1038 309.8622 235.9639 230.8789 459131.2045 30.3445 29.5685 PRESSURE: 828550 -44.3943 134.782 -91.2387 134.782 -268.215 -253.845 -91.2387 -253.845 315.633 GPRESSURE: 828550 71.2474 -29.5755 -76.5801 205.843 -362.928 -258.58 2.11982 -262.597 401.952 PRESSAVG: 828550 -65.6867 -14.721 -54.9285 -14.721 -231.415 -16.8791 -54.9285 -16.8791 7.31028 GPRESSAVG: 828550 -68.7336 -19.84 -57.6958 -17.5839 -230.614 -32.5586 -50.5356 -8.38571 13.1011 ENERGY: 828550 2809.4932 12385.7451 6506.4472 274.1479 -120556.7351 1309.9105 0.0000 0.0000 31873.6663 -65397.3249 310.3810 -65176.8773 -65178.9543 309.7178 1.0079 36.7570 459994.2551 -96.5973 -95.4157 PRESSURE: 828600 152.443 -118.653 -129.768 -118.653 82.7593 47.5766 -129.768 47.5766 654.552 GPRESSURE: 828600 157.459 -87.5374 -104.255 3.66155 102.147 -31.01 -162.653 110.377 714.033 PRESSAVG: 828600 -127.803 -8.7888 -126.653 -8.7888 -78.3822 129.771 -126.653 129.771 78.9112 GPRESSAVG: 828600 -118.51 4.52063 -111.989 -19.689 -85.9102 141.155 -132.669 113.829 77.0564 ENERGY: 828600 2895.2330 12326.9527 6485.8796 257.8116 -120773.4913 1514.6221 0.0000 0.0000 31939.8506 -65353.1417 311.0255 -65133.2541 -65132.7858 310.4576 296.5846 324.5463 460113.2654 -42.4246 -42.4547 PRESSURE: 828650 -83.6481 -109.693 -207.456 -109.693 -266.416 160.019 -207.456 160.019 165.384 GPRESSURE: 828650 -54.1547 -69.2854 -153.723 -158.167 -239.015 66.2017 -71.6415 185.895 210.901 PRESSAVG: 828650 12.151 53.7408 -40.8693 53.7408 -32.7294 15.9866 -40.8693 15.9866 -11.8171 GPRESSAVG: 828650 9.52489 49.5802 -52.8969 51.259 -17.3192 10.2619 -43.0377 33.2379 -19.4543 ENERGY: 828650 2865.3874 12540.0501 6509.9737 254.2033 -120760.2473 1385.4442 0.0000 0.0000 31877.2544 -65327.9342 310.4159 -65102.4975 -65122.7485 310.2581 -61.5602 -27.4231 460256.6542 -10.7985 -9.0829 PRESSURE: 828700 111.143 149.26 -287.356 149.26 -491.51 -275.487 -287.356 -275.487 184.943 GPRESSURE: 828700 112.414 451.761 -302.366 -100.435 -354.717 -95.4626 -307.685 -239.322 161.213 PRESSAVG: 828700 -180.755 -34.7386 -169.541 -34.7386 -70.7701 88.1116 -169.541 88.1116 -24.5566 GPRESSAVG: 828700 -178.716 -32.9915 -164.721 -39.4149 -70.3968 85.7056 -172.249 73.3469 -17.6783 ENERGY: 828700 2904.1748 12446.7930 6528.6000 235.0297 -120519.1814 1295.9213 0.0000 0.0000 31750.1166 -65358.5461 309.1779 -65139.6407 -65132.2220 310.0460 -65.1413 -27.0298 460490.5656 -92.0271 -88.9303 PRESSURE: 828750 110.855 138.737 -283.241 138.737 -276.764 -62.6232 -283.241 -62.6232 401.895 GPRESSURE: 828750 181.804 184.066 -312.661 152.155 -224.242 -11.1778 -257.091 99.3633 347.56 PRESSAVG: 828750 77.01 62.2586 -78.0624 62.2586 -210.368 -116.24 -78.0624 -116.24 32.0854 GPRESSAVG: 828750 74.8028 61.7397 -81.0882 68.4089 -209.178 -111.394 -78.0343 -100.718 28.2598 ENERGY: 828750 2851.7204 12434.8632 6479.6446 249.9475 -120788.5015 1537.6314 0.0000 0.0000 31781.4579 -65453.2364 309.4831 -65232.8201 -65233.1348 309.6668 78.6618 101.7077 460766.2284 -33.7574 -35.3719 PRESSURE: 828800 67.6725 309.054 -35.9769 309.054 -231.387 -168.166 -35.9769 -168.166 -313.364 GPRESSURE: 828800 106.633 242.607 -243.119 296.335 -200.803 -117.236 -110.052 -233.402 -274.669 PRESSAVG: 828800 -18.5053 134.158 -52.5337 134.158 -192.074 -26.7747 -52.5337 -26.7747 -94.1634 GPRESSAVG: 828800 -22.5866 132.088 -60.2664 128.669 -193.349 -17.3525 -45.4683 -25.9563 -95.4579 ENERGY: 828800 2791.9279 12417.4953 6529.6638 255.2981 -120952.9231 1558.7538 0.0000 0.0000 31752.7103 -65647.0739 309.2031 -65427.1199 -65423.4185 308.8539 -159.0263 -122.9463 460693.4195 -101.5808 -103.7977 PRESSURE: 828850 -74.7538 138.471 243.477 138.471 105.777 78.3124 243.477 78.3124 -332.492 GPRESSURE: 828850 -117.781 160.544 192.902 217.772 222.468 22.8717 148.918 -52.4246 -323.75 PRESSAVG: 828850 14.0923 -15.7031 28.5915 -15.7031 -59.9453 54.0398 28.5915 54.0398 -79.8985 GPRESSAVG: 828850 15.5927 -26.5084 38.5439 -3.97866 -63.0507 32.9485 25.5917 49.0983 -76.1917 ENERGY: 828850 2897.8455 12467.2571 6514.3867 239.9461 -120681.8638 1269.0222 0.0000 0.0000 31782.3927 -65511.0135 309.4922 -65293.1404 -65283.6707 308.4133 -100.4899 -73.0209 460703.4126 -41.9172 -41.2166 PRESSURE: 828900 -62.0534 125.665 117.427 125.665 -76.0001 -111.034 117.427 -111.034 527.632 GPRESSURE: 828900 -30.8201 178.2 60.7563 264.012 61.0617 -68.6625 61.4489 -193.077 399.217 PRESSAVG: 828900 -162.522 93.5921 -41.0614 93.5921 62.4227 -79.5916 -41.0614 -79.5916 49.9619 GPRESSAVG: 828900 -163.067 104.468 -52.9391 91.9399 58.2268 -70.3919 -40.2346 -76.288 50.8222 ENERGY: 828900 2863.2128 12511.4142 6482.6841 253.4520 -120852.0097 1513.0881 0.0000 0.0000 31818.4064 -65409.7520 309.8429 -65187.8911 -65192.7967 309.5137 129.8594 143.1529 459779.5893 -16.7126 -18.0060 PRESSURE: 828950 -353.173 169.316 237.76 169.316 -1.3603 -233.989 237.76 -233.989 202.489 GPRESSURE: 828950 -279.768 60.3279 219.333 136.209 -22.268 -305.599 31.4767 -197.276 230.863 PRESSAVG: 828950 -28.8547 39.1951 42.4866 39.1951 -303.195 80.4491 42.4866 80.4491 63.3072 GPRESSAVG: 828950 -28.8521 33.8261 50.4197 39.7979 -298.61 80.8246 35.0494 87.5443 55.4112 ENERGY: 828950 2894.4806 12372.9668 6566.9882 282.7254 -120689.8113 1337.4313 0.0000 0.0000 31849.6715 -65385.5476 310.1473 -65165.6667 -65162.5500 310.2191 -50.6815 -23.7246 459969.6204 -89.5809 -90.6836 PRESSURE: 829000 585.746 385.593 48.4973 385.593 -9.07454 137.242 48.4973 137.242 -186.681 GPRESSURE: 829000 644.556 332.38 52.5349 380.355 -64.6604 -32.6928 -70.2354 158.861 -120.112 PRESSAVG: 829000 -16.9687 81.2248 -50.3364 81.2248 -23.3732 -56.2905 -50.3364 -56.2905 -65.4033 GPRESSAVG: 829000 -14.5833 77.033 -44.1793 75.6228 -34.833 -56.9955 -47.6001 -58.7726 -58.3059 TIMING: 829000 CPU: 2221.08, 0.0286051/step Wall: 2221.08, 0.0286051/step, 1.37463 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: 829000 2902.2197 12363.0517 6549.8218 258.2013 -120599.7658 1346.9806 0.0000 0.0000 31827.2454 -65352.2453 309.9290 -65129.5291 -65134.8214 309.8910 129.9968 153.2613 459475.5772 -35.2484 -35.9074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 829000 WRITING COORDINATES TO DCD FILE AT STEP 829000 WRITING COORDINATES TO RESTART FILE AT STEP 829000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 829000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 829050 127.742 -179.692 -21.9765 -179.692 -273.23 291.107 -21.9765 291.107 -466.694 GPRESSURE: 829050 46.4592 33.6784 -9.63615 -218.29 -156.014 332.939 -215.978 419.142 -437.989 PRESSAVG: 829050 186.45 49.8835 59.2676 49.8835 -100.942 -92.3843 59.2676 -92.3843 29.7177 GPRESSAVG: 829050 183.865 64.7039 68.5973 55.6834 -96.8386 -86.1656 60.1054 -90.2711 26.5446 ENERGY: 829050 2915.3641 12434.4169 6517.5657 255.9238 -120674.4708 1413.9854 0.0000 0.0000 31864.4255 -65272.7893 310.2910 -65048.0386 -65061.7343 309.9943 -204.0609 -182.5147 459784.4196 38.4088 37.8569 PRESSURE: 829100 -219.524 -53.4641 260.874 -53.4641 110.79 454.773 260.874 454.773 -586.29 GPRESSURE: 829100 -174.326 1.62185 402.158 -187.718 39.3517 350.239 161.344 318.108 -445.246 PRESSAVG: 829100 20.3465 53.8805 -105.536 53.8805 -133.114 -12.2585 -105.536 -12.2585 -16.4311 GPRESSAVG: 829100 18.8535 42.2279 -114.405 50.0411 -126.712 -18.3986 -105.4 -28.0294 -15.0054 ENERGY: 829100 2888.2779 12498.4040 6567.5689 247.0253 -120503.7320 1218.1113 0.0000 0.0000 31924.7428 -65159.6019 310.8784 -64937.6461 -64935.6122 310.7832 -231.6747 -193.4067 460464.2039 -43.0661 -40.9546 PRESSURE: 829150 140.856 -149.14 -102.019 -149.14 301.473 -181.395 -102.019 -181.395 648.763 GPRESSURE: 829150 199.361 -230.115 -15.4383 -106.971 311.694 -192.77 -103.061 -72.8088 647.646 PRESSAVG: 829150 -121.109 -21.1408 -94.0223 -21.1408 -209.146 -12.4113 -94.0223 -12.4113 -2.98637 GPRESSAVG: 829150 -118.943 -17.7175 -95.3028 -23.9767 -217.685 -15.6847 -86.8934 -4.68863 -1.84061 ENERGY: 829150 2882.4173 12396.3628 6534.6702 275.1586 -120350.9221 1069.2219 0.0000 0.0000 31949.1382 -65243.9531 311.1159 -65025.7247 -65008.5171 311.0352 363.6973 386.2337 460648.1757 -111.0804 -112.8228 PRESSURE: 829200 -141.458 46.6474 371.528 46.6474 -467.284 51.637 371.528 51.637 -106.692 GPRESSURE: 829200 -187.052 222.003 341.206 187.706 -296.828 24.5385 227.126 17.762 -143.664 PRESSAVG: 829200 -125.302 -21.1084 -20.2404 -21.1084 -303.401 73.538 -20.2404 73.538 -22.6025 GPRESSAVG: 829200 -126.638 -22.0594 -12.9436 -9.75084 -295.124 71.7837 -25.9005 74.3538 -28.2627 ENERGY: 829200 2935.3130 12423.0571 6434.6362 270.3889 -120748.4125 1370.3880 0.0000 0.0000 32069.9976 -65244.6317 312.2928 -65026.4197 -65011.1767 310.8207 -238.4782 -209.1813 459588.8561 -150.4354 -150.0085 PRESSURE: 829250 158.827 33.5755 -0.556996 33.5755 -87.2762 -144.089 -0.556996 -144.089 -127.012 GPRESSURE: 829250 163.292 -70.7391 -8.97997 -96.2924 -11.8252 -160.929 -69.6822 -179.561 -193.772 PRESSAVG: 829250 73.8959 -21.1477 25.4559 -21.1477 -27.768 -26.5861 25.4559 -26.5861 43.9113 GPRESSAVG: 829250 74.2814 -23.7338 13.3376 -28.9359 -27.8425 -39.8334 19.176 -21.3959 36.3728 ENERGY: 829250 2839.1213 12463.1569 6496.8861 264.9191 -120945.4674 1533.9656 0.0000 0.0000 32117.1719 -65230.2465 312.7522 -65007.8915 -65011.0526 310.9364 -18.4868 -14.1016 459610.3743 30.0130 27.6039 PRESSURE: 829300 -256.102 -396.288 -202.883 -396.288 -33.1596 -171.38 -202.883 -171.38 -525.886 GPRESSURE: 829300 -249.599 -343.612 -167.126 -276.488 17.3851 -182.351 -57.8034 -120.545 -510.147 PRESSAVG: 829300 -64.8293 -87.7986 -89.4058 -87.7986 -108.588 72.9405 -89.4058 72.9405 -51.4786 GPRESSAVG: 829300 -60.2439 -82.545 -84.3069 -84.5586 -112.557 95.4474 -74.7902 62.5326 -46.8241 ENERGY: 829300 2898.2597 12434.0840 6565.4126 261.4308 -120491.2981 1136.6785 0.0000 0.0000 31979.5727 -65215.8600 311.4123 -64993.7974 -64995.6979 310.7857 -271.7159 -247.4538 460633.5071 -74.9653 -73.2082 PRESSURE: 829350 149.259 -110.572 158.854 -110.572 -315.289 -54.9745 158.854 -54.9745 512.753 GPRESSURE: 829350 230.148 -161.057 -19.3974 -133.214 -217.62 -92.3183 86.7136 33.85 404.994 PRESSAVG: 829350 40.393 -59.1669 -17.5775 -59.1669 -145.493 -24.8566 -17.5775 -24.8566 -33.7023 GPRESSAVG: 829350 42.3835 -53.9336 -24.5207 -61.8359 -145.727 -25.3001 -33.4896 -22.1236 -31.1627 ENERGY: 829350 2967.2374 12521.7532 6577.0361 280.3483 -120937.6196 1501.9005 0.0000 0.0000 31778.6735 -65310.6705 309.4560 -65087.7219 -65092.0019 310.3873 115.5744 139.1740 459834.4530 -46.2674 -44.8355 PRESSURE: 829400 -57.7761 80.1143 241.142 80.1143 317.041 12.6937 241.142 12.6937 -32.1999 GPRESSURE: 829400 5.08065 121.436 244.907 89.9563 209.446 60.447 226.963 -47.8343 38.1146 PRESSAVG: 829400 -7.82209 -3.4553 -47.4568 -3.4553 -59.7345 -18.3555 -47.4568 -18.3555 -9.75683 GPRESSAVG: 829400 -12.6785 -4.66159 -43.8221 7.44174 -51.3447 -29.1888 -37.9742 -17.5779 -12.1257 ENERGY: 829400 2850.8771 12534.9547 6554.9149 287.5593 -120966.9975 1492.4156 0.0000 0.0000 31910.4026 -65335.8734 310.7387 -65113.6746 -65115.4258 310.6981 75.6884 84.2139 459285.4157 -25.7711 -25.3830 PRESSURE: 829450 -94.2493 84.1906 343.064 84.1906 -325.089 -209.77 343.064 -209.77 -319.741 GPRESSURE: 829450 -122.651 -109.645 362.145 245.522 -235.962 -206.39 275.709 -168.923 -314.91 PRESSAVG: 829450 48.8408 21.7367 64.6865 21.7367 -114.111 15.7328 64.6865 15.7328 -12.0394 GPRESSAVG: 829450 38.0422 18.8265 65.3764 18.2946 -115.351 14.5052 55.8529 20.8794 -7.44995 ENERGY: 829450 2851.0051 12533.6032 6575.9874 263.4387 -120538.1022 1303.8796 0.0000 0.0000 31851.0292 -65159.1590 310.1606 -64934.2147 -64949.9108 310.7015 -246.3596 -224.5074 459778.7451 -25.7698 -28.2529 PRESSURE: 829500 -375.338 -139.538 341.522 -139.538 -563.593 96.3501 341.522 96.3501 -259.477 GPRESSURE: 829500 -398.148 12.0956 263.92 -88.5862 -566.717 -76.0434 245.656 224.697 -186.282 PRESSAVG: 829500 -70.6549 35.2872 -9.22969 35.2872 13.6744 -50.8498 -9.22969 -50.8498 35.0273 GPRESSAVG: 829500 -64.4504 38.9939 -15.0278 34.5395 8.82162 -42.451 -0.0222089 -49.8663 35.4967 TIMING: 829500 CPU: 2235.41, 0.0286661/step Wall: 2235.41, 0.0286661/step, 1.37358 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: 829500 2941.0301 12450.9396 6544.4864 262.6914 -120773.6213 1394.7030 0.0000 0.0000 32007.2311 -65172.5398 311.6816 -64948.4656 -64956.1452 311.6643 -399.4691 -383.7158 460627.5597 -7.3177 -6.7107 PRESSURE: 829550 -245.037 57.0069 64.9794 57.0069 45.0752 134.278 64.9794 134.278 86.6706 GPRESSURE: 829550 -207.058 -11.2313 27.4074 173.851 101.436 14.7132 -17.7205 102.262 28.4381 PRESSAVG: 829550 -41.6041 -18.561 51.4969 -18.561 -187.35 51.6215 51.4969 51.6215 -32.4197 GPRESSAVG: 829550 -36.136 -8.17899 54.4498 -22.1452 -180.732 43.7741 45.6405 48.7629 -42.8988 ENERGY: 829550 2915.1812 12474.5264 6579.1743 280.2773 -120788.3991 1409.9818 0.0000 0.0000 32056.2906 -65072.9676 312.1594 -64854.3088 -64842.3813 311.0716 -37.7636 -25.7279 460839.7198 -87.1246 -86.5890 PRESSURE: 829600 -142.789 175.069 -254.965 175.069 -184.721 230.013 -254.965 230.013 -50.4653 GPRESSURE: 829600 -133.009 200.369 -338.534 143.183 -160.088 293.634 -5.9286 99.0872 17.2827 PRESSAVG: 829600 32.1697 112.99 -83.9588 112.99 52.4048 127.78 -83.9588 127.78 76.5189 GPRESSAVG: 829600 29.6964 101.234 -91.5355 120.755 45.3587 124.966 -77.6583 133.078 86.2586 ENERGY: 829600 2966.5755 12418.6568 6575.3846 264.0035 -120831.3280 1442.0692 0.0000 0.0000 32032.6167 -65132.0218 311.9288 -64907.8039 -64913.7060 311.3957 -125.9918 -91.9381 460682.5938 53.6978 53.7713 PRESSURE: 829650 -266.178 266.195 -96.8302 266.195 16.4193 373.866 -96.8302 373.866 -165.626 GPRESSURE: 829650 -227.903 351.041 -58.1371 342.734 3.06103 332.96 -87.3486 224.745 -151.949 PRESSAVG: 829650 -48.7148 -35.0153 -167.498 -35.0153 -119.477 169.571 -167.498 169.571 -1.72705 GPRESSAVG: 829650 -43.0932 -20.5435 -157.32 -50.2059 -121.628 183.803 -160.415 154.067 -3.50297 ENERGY: 829650 2982.6550 12479.9984 6562.3592 279.5120 -120851.9173 1443.8537 0.0000 0.0000 31910.9240 -65192.6151 310.7438 -64972.5825 -64961.8911 310.7662 -138.4617 -125.5970 460893.3408 -56.6395 -56.0746 PRESSURE: 829700 220.352 279.025 -198.407 279.025 -169.207 96.7742 -198.407 96.7742 109.894 GPRESSURE: 829700 235.44 250.931 -181.3 279.128 -144.019 0.134169 -83.6545 131.198 89.4009 PRESSAVG: 829700 9.90678 49.7633 -40.399 49.7633 -115.258 28.0989 -40.399 28.0989 -49.4389 GPRESSAVG: 829700 19.3323 49.2473 -41.5677 62.3532 -109.994 18.832 -38.5571 29.064 -52.638 ENERGY: 829700 2910.3691 12623.5238 6565.8275 268.6181 -121202.3320 1685.7102 0.0000 0.0000 31855.1820 -65293.1013 310.2010 -65067.5815 -65076.2623 310.6385 53.6800 60.2738 460182.3027 -51.5966 -47.7667 PRESSURE: 829750 -219.81 -164.578 178.021 -164.578 -504.901 -18.4412 178.021 -18.4412 -706.534 GPRESSURE: 829750 -245.107 -13.2429 243.137 -265.835 -414.326 135.613 257.695 -3.69618 -661.752 PRESSAVG: 829750 -31.6543 71.5371 -84.5941 71.5371 -216.053 36.1312 -84.5941 36.1312 25.6355 GPRESSAVG: 829750 -39.7049 82.7972 -80.5868 55.5903 -208.768 37.5954 -75.0254 38.367 34.4596 ENERGY: 829750 2957.5435 12495.8691 6575.6377 270.8882 -121241.7458 1713.0861 0.0000 0.0000 31734.1973 -65494.5240 309.0229 -65272.4409 -65270.0066 310.7780 -477.0815 -440.3947 461050.1326 -74.0239 -71.3377 PRESSURE: 829800 438.876 290.613 324.323 290.613 -134.072 21.6841 324.323 21.6841 -98.1798 GPRESSURE: 829800 451.92 304.758 193.454 266.202 -39.447 -29.5692 215.889 98.0867 -84.3058 PRESSAVG: 829800 -57.4468 35.7008 68.0889 35.7008 -175.709 36.7588 68.0889 36.7588 22.5364 GPRESSAVG: 829800 -53.2914 18.753 78.9331 41.9987 -170.763 37.6221 49.5812 36.8222 17.9 ENERGY: 829800 2883.3220 12371.6763 6518.9621 259.8017 -120346.1447 1182.7433 0.0000 0.0000 31671.6843 -65457.9551 308.4141 -65232.7793 -65244.7036 309.3797 68.8748 109.3890 461943.3008 -70.2065 -68.7183 PRESSURE: 829850 -790.436 19.1451 -4.75603 19.1451 -56.2443 -75.7654 -4.75603 -75.7654 -523.46 GPRESSURE: 829850 -711.737 14.5419 105.905 76.5207 -83.974 7.68268 -4.59087 -160.499 -480.311 PRESSAVG: 829850 -148.547 40.4326 -98.2987 40.4326 -90.1584 188.387 -98.2987 188.387 -81.796 GPRESSAVG: 829850 -141.299 26.7431 -111.852 44.4965 -91.639 194.937 -91.4268 182.935 -82.8719 ENERGY: 829850 2917.9729 12482.5179 6507.6053 255.1201 -120837.1774 1536.8257 0.0000 0.0000 31769.8266 -65367.3088 309.3698 -65143.7626 -65151.1203 309.5089 -456.7136 -425.3407 461657.5429 -106.8337 -105.2700 PRESSURE: 829900 -250.317 202.778 276.217 202.778 -323.664 -96.4717 276.217 -96.4717 -350.32 GPRESSURE: 829900 -172.271 273.083 183.628 146.695 -358.968 -212.746 508.899 -177.155 -326.619 PRESSAVG: 829900 58.1993 -38.5904 -37.3769 -38.5904 -236.892 -26.1294 -37.3769 -26.1294 -84.5451 GPRESSAVG: 829900 54.8557 -21.5906 -33.7787 -42.5238 -236.089 -31.6007 -29.1051 -20.5674 -78.7623 ENERGY: 829900 2872.7796 12564.9556 6501.7654 252.6122 -120501.2631 1330.2922 0.0000 0.0000 31520.4359 -65458.4222 306.9413 -65232.5699 -65245.1995 309.4327 -308.1004 -285.9527 461019.2910 -87.7459 -86.6653 PRESSURE: 829950 215.553 -270.301 -222.256 -270.301 -94.1144 -196.823 -222.256 -196.823 -109.025 GPRESSURE: 829950 226.085 -163.583 -325.069 -168.948 -66.3991 -271.47 -356.681 -194.189 -14.3068 PRESSAVG: 829950 -171.31 -14.8896 4.43505 -14.8896 -394.735 -31.9091 4.43505 -31.9091 -20.8545 GPRESSAVG: 829950 -170.564 -18.6742 1.86423 -9.22718 -383.04 -35.1283 -5.75482 -39.1521 -28.6612 ENERGY: 829950 2884.1950 12457.3047 6539.3180 266.8641 -120633.9720 1243.1783 0.0000 0.0000 31777.5754 -65465.5366 309.4453 -65242.3136 -65247.7778 309.5282 4.1378 48.4598 460879.1836 -195.6331 -194.0885 PRESSURE: 830000 -175.941 34.515 -268.601 34.515 -110.293 -43.8666 -268.601 -43.8666 105.135 GPRESSURE: 830000 -231.309 -35.5765 -205.943 -48.8493 -58.0894 -160.067 -25.4451 54.6775 208.59 PRESSAVG: 830000 -239.412 -57.3899 -92.4962 -57.3899 -479.93 89.1227 -92.4962 89.1227 -147.364 GPRESSAVG: 830000 -240.184 -52.4384 -84.167 -67.5071 -482.061 92.9584 -84.9907 101.231 -141.773 TIMING: 830000 CPU: 2249.7, 0.0285891/step Wall: 2249.7, 0.0285891/step, 1.36592 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: 830000 2887.9120 12514.7885 6567.6420 278.5716 -120610.1935 1302.7873 0.0000 0.0000 31560.3042 -65498.1880 307.3295 -65275.9602 -65278.4345 308.9799 -60.3663 -26.9363 461634.3743 -288.9017 -288.0060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 830000 WRITING COORDINATES TO DCD FILE AT STEP 830000 WRITING COORDINATES TO RESTART FILE AT STEP 830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 830050 191.487 113.927 71.9476 113.927 18.852 236.885 71.9476 236.885 641.29 GPRESSURE: 830050 236.263 109.593 -116.436 129.647 15.8841 286.238 200.211 137.882 616.475 PRESSAVG: 830050 -76.4379 6.06492 -32.3821 6.06492 -124.066 -6.34034 -32.3821 -6.34034 44.0565 GPRESSAVG: 830050 -72.4097 4.42443 -38.9865 7.54946 -124.288 -2.6054 -27.1659 -15.4451 35.2316 ENERGY: 830050 2894.5982 12473.7646 6526.0743 257.4578 -120779.3018 1480.0585 0.0000 0.0000 31680.8592 -65466.4892 308.5035 -65248.1114 -65238.0316 308.6951 283.8765 289.5409 460123.8067 -52.1492 -53.8219 PRESSURE: 830100 64.6329 -291.221 -63.6737 -291.221 -94.5755 -272.039 -63.6737 -272.039 -790.663 GPRESSURE: 830100 21.6686 -304.708 -137.26 -226.451 -78.8031 -329.858 21.2959 -294.579 -699.445 PRESSAVG: 830100 -103.241 -47.0162 -22.5146 -47.0162 -148.888 13.7143 -22.5146 13.7143 51.9912 GPRESSAVG: 830100 -100.437 -42.9641 -33.2245 -49.8706 -153.716 21.9735 -32.5041 18.9365 57.5537 ENERGY: 830100 2940.2189 12325.5529 6526.9761 256.1605 -120605.8181 1328.4680 0.0000 0.0000 31797.1731 -65431.2688 309.6361 -65208.9649 -65216.8492 309.0377 -273.5350 -252.1933 459865.1584 -66.7124 -65.5332 PRESSURE: 830150 -390.898 31.5289 226.24 31.5289 -327.803 14.6372 226.24 14.6372 116.529 GPRESSURE: 830150 -364.516 77.2798 322.547 -7.82979 -260.625 -38.9937 254.976 155.092 97.4442 PRESSAVG: 830150 -67.0938 -9.39036 -34.0316 -9.39036 -192.188 27.694 -34.0316 27.694 -28.1767 GPRESSAVG: 830150 -72.0566 -16.9469 -28.5721 -1.55723 -186.1 20.4516 -42.5816 25.0703 -23.7275 ENERGY: 830150 2844.3858 12560.2409 6504.8872 269.5399 -120813.7647 1290.3267 0.0000 0.0000 31812.6002 -65531.7841 309.7863 -65311.3589 -65310.3190 309.5281 -200.7240 -175.8989 459309.3671 -95.8196 -93.9612 PRESSURE: 830200 110.212 -382.029 14.9054 -382.029 -379.221 -60.4058 14.9054 -60.4058 -345.955 GPRESSURE: 830200 162.291 -175.947 -15.79 -366.943 -383.031 -79.7122 101.079 -142.32 -304.644 PRESSAVG: 830200 -40.6618 -95.5296 -7.35181 -95.5296 -211.548 55.1914 -7.35181 55.1914 5.00745 GPRESSAVG: 830200 -39.6696 -87.8111 -4.00782 -98.7168 -207.388 44.6183 -4.61411 62.9577 0.375706 ENERGY: 830200 2875.4785 12359.9377 6549.9095 258.4017 -120679.9142 1251.2415 0.0000 0.0000 31936.5120 -65448.4333 310.9930 -65226.9136 -65230.4611 309.3435 -204.9880 -175.1282 459894.7447 -82.4008 -82.2274 PRESSURE: 830250 -584.475 -71.1929 -60.667 -71.1929 457.213 71.7362 -60.667 71.7362 545.037 GPRESSURE: 830250 -458.501 -52.8966 -192.274 -111.288 437.177 64.5558 17.1518 38.0255 520.432 PRESSAVG: 830250 -96.93 -129.304 74.8554 -129.304 -88.4432 -57.9216 74.8554 -57.9216 -68.4702 GPRESSAVG: 830250 -103.1 -128.223 71.1009 -122.014 -91.5989 -47.3914 74.6415 -49.69 -63.0145 ENERGY: 830250 2857.8541 12346.1619 6551.0164 262.4958 -121084.5876 1567.8434 0.0000 0.0000 32066.2840 -65432.9320 312.2567 -65210.9805 -65211.0722 309.5154 139.2585 166.3693 459668.5511 -84.6144 -85.9045 PRESSURE: 830300 -311.591 4.33264 48.1438 4.33264 -195.742 238.824 48.1438 238.824 42.417 GPRESSURE: 830300 -200.092 -114.522 125.23 36.445 -191.847 321.952 98.1826 271.695 27.8625 PRESSAVG: 830300 171.462 -64.914 -47.9132 -64.914 -124.478 -25.3839 -47.9132 -25.3839 29.7673 GPRESSAVG: 830300 173.877 -64.3731 -51.6152 -74.3429 -131.033 -29.5541 -44.6876 -34.3609 30.6893 ENERGY: 830300 2918.6321 12526.0083 6550.7516 256.9837 -121007.8127 1377.5768 0.0000 0.0000 31958.3082 -65419.5520 311.2052 -65197.4953 -65198.3862 310.7826 -154.9720 -121.3588 460119.8546 25.5835 24.5113 PRESSURE: 830350 -2.34507 -93.0326 17.5903 -93.0326 -110.767 -137.607 17.5903 -137.607 -393.682 GPRESSURE: 830350 34.7598 -242.013 -12.9929 -152.231 -53.8346 -3.31599 83.1667 -186.306 -421.164 PRESSAVG: 830350 -111.581 9.07445 40.487 9.07445 -13.7602 72.0753 40.487 72.0753 37.1641 GPRESSAVG: 830350 -104.693 8.3777 40.7211 14.4718 -4.90847 80.9288 47.013 72.6638 22.5936 ENERGY: 830350 2937.7084 12309.8746 6526.9286 264.9702 -120849.9972 1346.7190 0.0000 0.0000 31878.4427 -65585.3537 310.4275 -65367.3293 -65350.8514 310.0930 -168.9313 -146.7464 460765.8080 -29.3923 -29.0027 PRESSURE: 830400 257.299 -196.103 116.265 -196.103 63.1614 -640.491 116.265 -640.491 110.012 GPRESSURE: 830400 323.649 -237.571 39.7642 -84.9702 133.287 -601.014 182.012 -581.208 57.3308 PRESSAVG: 830400 76.3308 -49.5527 -15.8463 -49.5527 59.3998 -47.1899 -15.8463 -47.1899 -66.4447 GPRESSAVG: 830400 70.3462 -58.6609 -27.99 -38.6965 56.7712 -52.6881 -17.1689 -45.4684 -62.778 ENERGY: 830400 2836.6937 12395.5790 6595.7244 259.7488 -120951.9359 1583.1357 0.0000 0.0000 31908.4433 -65372.6111 310.7196 -65154.3370 -65143.8275 309.4284 143.4905 171.4223 459478.7071 23.0953 21.4465 PRESSURE: 830450 -348.069 255.893 -7.68655 255.893 -159.281 244.036 -7.68655 244.036 -546.747 GPRESSURE: 830450 -333.226 183.71 -87.3196 390.16 -107.606 347.537 -52.5837 197.321 -554.415 PRESSAVG: 830450 26.7653 -0.328946 -32.5634 -0.328946 8.02992 41.4846 -32.5634 41.4846 -6.48338 GPRESSAVG: 830450 31.4263 9.43095 -34.0627 -13.5997 10.6381 48.8237 -39.7619 40.5192 -9.90165 ENERGY: 830450 2910.1583 12486.1528 6505.8482 253.3922 -120550.7179 1326.8043 0.0000 0.0000 31600.3144 -65468.0478 307.7191 -65245.6234 -65248.0012 309.4453 -351.3656 -331.7490 460399.8675 9.4373 10.7209 PRESSURE: 830500 -405.547 72.6259 -45.8555 72.6259 -604.965 45.1117 -45.8555 45.1117 361.794 GPRESSURE: 830500 -280.692 89.0632 51.8347 129.611 -591.645 25.8766 154.595 -37.1188 280.853 PRESSAVG: 830500 -219.85 -13.9965 81.8495 -13.9965 -237.12 212.702 81.8495 212.702 -159.823 GPRESSAVG: 830500 -218.407 -21.4987 88.9312 -3.0291 -234.01 206.74 77.4334 214.364 -165.959 TIMING: 830500 CPU: 2264.09, 0.0287821/step Wall: 2264.09, 0.0287821/step, 1.37115 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: 830500 2971.2828 12326.2248 6508.8561 259.8816 -120461.4598 1226.0365 0.0000 0.0000 31756.6745 -65412.5035 309.2417 -65191.1301 -65191.0484 309.5279 -216.2394 -197.1614 460430.4381 -205.5975 -206.1252 PRESSURE: 830550 -112.863 -100.924 -127.984 -100.924 233.12 -157.659 -127.984 -157.659 -45.4452 GPRESSURE: 830550 -26.3219 -204.828 17.7265 -170.529 218.827 22.7809 -156.318 -160.737 -57.5211 PRESSAVG: 830550 -17.678 -5.98595 -58.8149 -5.98595 -158.688 124.097 -58.8149 124.097 26.1373 GPRESSAVG: 830550 -21.4672 -13.3933 -62.8417 -9.20758 -164.938 133.771 -53.2007 118.94 32.782 ENERGY: 830550 2912.3808 12404.9883 6514.7446 241.3491 -120783.2207 1556.5547 0.0000 0.0000 31756.8752 -65396.3280 309.2437 -65175.9906 -65172.2582 309.2528 24.9373 44.9947 460508.4240 -50.0762 -51.2078 PRESSURE: 830600 239.645 -79.1071 -121.574 -79.1071 -383.358 32.0908 -121.574 32.0908 232.311 GPRESSURE: 830600 256.875 -7.98845 -30.0703 46.4544 -313.504 -10.4705 -31.4395 67.464 187.396 PRESSAVG: 830600 1.0565 -108.13 -177.228 -108.13 -26.6468 60.3508 -177.228 60.3508 34.9622 GPRESSAVG: 830600 -4.3034 -100.103 -177.565 -104.809 -25.1116 45.9081 -171.399 65.2788 40.5055 ENERGY: 830600 2918.5939 12490.7011 6598.0322 283.9230 -120727.7028 1409.1141 0.0000 0.0000 31608.2294 -65419.1091 307.7962 -65193.2540 -65211.7565 308.5633 29.5326 43.5891 460497.9396 3.1240 3.6968 PRESSURE: 830650 110.466 -21.7645 -29.0577 -21.7645 -14.5439 -412.859 -29.0577 -412.859 -510.076 GPRESSURE: 830650 153.666 60.7419 -57.2958 -51.6519 26.7867 -407.037 -95.077 -401.114 -525.71 PRESSAVG: 830650 33.7364 -26.5794 47.9875 -26.5794 -121.9 -104.929 47.9875 -104.929 -28.9332 GPRESSAVG: 830650 36.483 -22.8904 43.5959 -20.1644 -115.347 -98.5723 37.2538 -103.215 -33.5365 ENERGY: 830650 2969.3087 12391.4872 6547.7065 266.3702 -120794.0422 1525.5422 0.0000 0.0000 31790.5640 -65303.0634 309.5718 -65078.5296 -65093.7582 309.8147 -138.0511 -115.0857 459626.8048 -39.0323 -37.4668 PRESSURE: 830700 -105.599 -19.8856 -295.179 -19.8856 60.2944 369.409 -295.179 369.409 -214.86 GPRESSURE: 830700 -27.8427 -25.0891 -294.383 -20.987 47.7422 363.288 -321.048 323.623 -196.56 PRESSAVG: 830700 28.304 -66.3866 -206.435 -66.3866 156.526 -5.00733 -206.435 -5.00733 34.8705 GPRESSAVG: 830700 33.6422 -63.5503 -205.29 -65.0425 149.32 -6.58736 -202.404 -2.71514 37.9494 ENERGY: 830700 2905.0183 12458.2806 6544.3039 271.7777 -120575.1962 1344.0045 0.0000 0.0000 31768.4695 -65283.3417 309.3566 -65062.7093 -65065.2900 309.8785 -86.7217 -58.8867 458994.0175 73.2336 73.6373 PRESSURE: 830750 -228.191 61.4844 -8.07482 61.4844 -22.5114 47.656 -8.07482 47.656 221.148 GPRESSURE: 830750 -183.961 -7.99148 -18.9493 62.372 4.42084 59.4742 28.0918 59.2174 217.109 PRESSAVG: 830750 -105.03 59.3106 -94.7215 59.3106 -117.023 60.9326 -94.7215 60.9326 21.4903 GPRESSAVG: 830750 -106.726 59.7502 -98.1222 62.3958 -107.981 66.5389 -97.2128 55.1942 21.4785 ENERGY: 830750 2877.8779 12444.2535 6522.9883 267.1443 -120613.8242 1341.8197 0.0000 0.0000 31936.2955 -65223.4449 310.9909 -65000.3381 -65008.2248 310.3025 -9.8517 12.5229 458963.5652 -66.8540 -64.4096 PRESSURE: 830800 -22.3183 182.793 -131.021 182.793 -253.002 -269.654 -131.021 -269.654 142.428 GPRESSURE: 830800 22.0125 203.096 -217.067 176.075 -192.245 -242.402 19.318 -202.134 128.752 PRESSAVG: 830800 74.1731 46.5605 -152.87 46.5605 -112.833 -147.684 -152.87 -147.684 7.51284 GPRESSAVG: 830800 82.7982 55.871 -154.332 34.1883 -121.294 -154.899 -150.446 -154.622 5.23693 ENERGY: 830800 2896.5844 12474.0646 6510.0747 259.4807 -120500.2258 1267.6389 0.0000 0.0000 31850.0772 -65242.3054 310.1513 -65020.0813 -65025.0476 309.7289 -44.2976 -13.8270 458838.9188 -10.3825 -11.0862 PRESSURE: 830850 94.2646 -27.1047 -73.5695 -27.1047 -412.376 180.14 -73.5695 180.14 -19.4675 GPRESSURE: 830850 94.5692 -43.3013 -45.8722 -6.37787 -355.043 349.53 -265.708 146.641 -16.985 PRESSAVG: 830850 -92.7781 -67.7206 -125.774 -67.7206 126.395 -32.4683 -125.774 -32.4683 -23.9059 GPRESSAVG: 830850 -89.43 -78.9503 -121.779 -59.542 128.495 -12.7902 -119.965 -33.1148 -28.3739 ENERGY: 830850 2896.6888 12524.9419 6564.1214 256.7384 -120767.8955 1430.7543 0.0000 0.0000 31795.1332 -65299.5175 309.6162 -65082.4815 -65067.9546 309.7303 -112.5262 -92.4863 458616.5901 3.2371 3.5637 PRESSURE: 830900 -171.253 41.3272 -96.5896 41.3272 -134.236 -144.035 -96.5896 -144.035 852.096 GPRESSURE: 830900 -50.492 68.002 -137.004 -66.2118 -48.3903 -114.845 -183.112 -189.421 752.064 PRESSAVG: 830900 -132.628 -142.464 -182.163 -142.464 -258.669 -68.606 -182.163 -68.606 -0.161981 GPRESSAVG: 830900 -131.092 -137.654 -186.032 -139.458 -262.695 -72.3086 -175.408 -63.2464 3.67652 ENERGY: 830900 2885.8351 12517.3561 6543.3854 279.2673 -120692.7499 1220.1841 0.0000 0.0000 31897.6117 -65349.1100 310.6142 -65131.1879 -65118.9041 310.0421 182.2021 217.7274 458703.7130 -130.4863 -130.0369 PRESSURE: 830950 100.576 -246.532 -115.624 -246.532 -130.248 6.60957 -115.624 6.60957 -91.8212 GPRESSURE: 830950 129.767 -189.074 -55.0235 -327.693 -107.995 29.1024 -256.42 158.699 -73.5683 PRESSAVG: 830950 74.7373 -36.3699 -68.2635 -36.3699 -106.713 -32.8524 -68.2635 -32.8524 117.707 GPRESSAVG: 830950 72.1949 -30.9883 -66.8843 -46.295 -102.755 -30.5589 -71.1806 -40.5558 117.932 ENERGY: 830950 2881.9268 12399.8134 6539.0659 253.7464 -120932.3009 1419.8888 0.0000 0.0000 31851.5454 -65586.3141 310.1656 -65364.6733 -65363.8847 309.4006 -40.4975 -17.2653 458976.2637 28.5771 29.1240 PRESSURE: 831000 208.985 20.0604 -5.18927 20.0604 -122.81 154.538 -5.18927 154.538 -160.534 GPRESSURE: 831000 281.724 104.84 25.5014 0.308241 -122.135 81.6877 -92.1452 173.28 -147.264 PRESSAVG: 831000 -8.73281 -105.72 -64.0995 -105.72 -35.6753 -0.337664 -64.0995 -0.337664 70.104 GPRESSAVG: 831000 -8.23026 -102.044 -64.952 -99.6529 -36.2905 -5.52111 -73.9167 -4.64897 69.78 TIMING: 831000 CPU: 2278.6, 0.0290065/step Wall: 2278.6, 0.0290065/step, 1.37781 hours remaining, 81762 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 831000 2901.0138 12469.1852 6551.0274 263.8918 -120928.4684 1556.9386 0.0000 0.0000 31747.0550 -65439.3565 309.1481 -65220.9284 -65212.1015 309.7336 -24.7865 4.1083 459930.2697 8.5653 8.4198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 831000 WRITING COORDINATES TO DCD FILE AT STEP 831000 WRITING COORDINATES TO RESTART FILE AT STEP 831000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 831000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 831050 -485.624 -1.40058 -325.679 -1.40058 -153.639 -72.9877 -325.679 -72.9877 125.466 GPRESSURE: 831050 -452.808 81.0257 -216.382 -96.8714 -134.592 -149.566 -324.098 -54.6307 119.977 PRESSAVG: 831050 71.0285 107.525 -150.355 107.525 80.1088 -0.103436 -150.355 -0.103436 1.86324 GPRESSAVG: 831050 68.8598 102.356 -150.914 113.449 73.3113 -4.64601 -149.096 9.34364 4.18075 ENERGY: 831050 2934.8277 12356.5571 6549.8491 272.0676 -121100.9369 1546.7718 0.0000 0.0000 31897.4513 -65543.4124 310.6126 -65326.1889 -65312.5482 309.6315 -171.2658 -155.8076 459909.7490 51.0002 48.7839 PRESSURE: 831100 1.05938 -5.26179 137.939 -5.26179 -764.62 -272.719 137.939 -272.719 -346.48 GPRESSURE: 831100 44.0759 -131.713 144.394 108.036 -704.303 -117.726 24.1421 -232.119 -361.244 PRESSAVG: 831100 -135.477 -4.51598 -0.369114 -4.51598 -178.215 35.8084 -0.369114 35.8084 -29.0167 GPRESSAVG: 831100 -138.334 -5.81023 -8.55742 -19.0924 -177.145 40.0396 -5.4492 29.9089 -30.4175 ENERGY: 831100 2941.4223 12405.5697 6617.7558 269.2214 -120994.1405 1539.7154 0.0000 0.0000 31583.9324 -65636.5236 307.5596 -65415.8500 -65417.7081 308.7873 -370.0135 -340.4906 460187.5759 -114.2361 -115.2986 PRESSURE: 831150 -93.6736 -277.04 78.2634 -277.04 127.113 -128.246 78.2634 -128.246 148.796 GPRESSURE: 831150 -25.4363 -362.933 131.02 -219.074 160.765 -89.7631 125.258 -124.709 123.54 PRESSAVG: 831150 -124.641 29.042 -89.0943 29.042 -36.9744 108.066 -89.0943 108.066 19.2285 GPRESSAVG: 831150 -120.787 22.5703 -81.9476 51.8413 -32.863 100.243 -86.9347 111.493 18.1697 ENERGY: 831150 2939.8478 12393.4562 6548.9355 282.8697 -121004.1696 1556.3579 0.0000 0.0000 31620.9691 -65661.7333 307.9203 -65443.8639 -65434.4106 308.4648 60.7452 86.2895 459783.2077 -47.4622 -45.1600 PRESSURE: 831200 -152.215 199.961 -230.778 199.961 -192.677 306.083 -230.778 306.083 -134.84 GPRESSURE: 831200 -304.804 151.836 -281.517 175.851 -249.919 255.343 -310.975 311.844 108.231 PRESSAVG: 831200 54.3233 27.2478 30.9041 27.2478 -226.431 62.4418 30.9041 62.4418 -87.9667 GPRESSAVG: 831200 46.7773 24.8444 28.2636 21.4697 -230.022 65.8347 34.7054 60.1681 -81.8576 ENERGY: 831200 2906.2721 12346.1577 6475.1809 256.1622 -120464.0326 1225.8710 0.0000 0.0000 31599.2855 -65655.1032 307.7091 -65435.8044 -65434.3162 308.6814 -159.9107 -148.8306 460109.2915 -86.6914 -88.3676 PRESSURE: 831250 -631.326 187.123 -251.866 187.123 -398.841 -153.859 -251.866 -153.859 -77.3655 GPRESSURE: 831250 -457.252 305.188 -267.264 177.677 -425.459 -62.3741 -90.6915 41.424 -92.7596 PRESSAVG: 831250 -140.144 136.008 1.23249 136.008 -130.18 -4.88015 1.23249 -4.88015 99.9126 GPRESSAVG: 831250 -130.689 150.286 3.09113 139.014 -129.538 -9.26451 -1.70648 1.60686 96.9353 ENERGY: 831250 2899.8505 12554.4481 6530.2373 253.7311 -120707.1500 1294.0638 0.0000 0.0000 31568.5914 -65606.2277 307.4102 -65382.2144 -65398.9136 308.4185 -369.1776 -325.1568 460028.1882 -56.8036 -54.4305 PRESSURE: 831300 193.766 -20.3325 -221.261 -20.3325 -208.632 22.8079 -221.261 22.8079 -179.645 GPRESSURE: 831300 147.427 52.8167 -193.739 20.2664 -34.6096 151.783 -223.362 90.8907 -234.556 PRESSAVG: 831300 98.5418 -5.78378 -1.97773 -5.78378 52.1901 113.286 -1.97773 113.286 -58.1623 GPRESSAVG: 831300 103.164 -10.8859 -9.62106 -16.7678 51.3278 115.021 -3.73669 112.181 -58.4 ENERGY: 831300 2874.7223 12339.4303 6528.3741 278.8742 -120803.1326 1506.2366 0.0000 0.0000 31700.5691 -65574.9260 308.6954 -65355.1615 -65356.0794 308.7974 -64.8369 -40.5798 460301.9828 30.8565 32.0306 PRESSURE: 831350 -460.167 137.274 -20.5067 137.274 -519.855 2.17994 -20.5067 2.17994 -203.567 GPRESSURE: 831350 -433.703 138.513 -42.973 78.9967 -397.234 98.7103 133.246 13.9553 -276.107 PRESSAVG: 831350 -101.307 73.6104 58.545 73.6104 -71.271 -74.8119 58.545 -74.8119 2.7258 GPRESSAVG: 831350 -109.203 79.6436 63.6063 85.1126 -69.1233 -73.6955 58.1807 -77.4863 4.4466 ENERGY: 831350 2892.6514 12374.7859 6473.5783 260.7016 -120729.5162 1293.5928 0.0000 0.0000 31783.7070 -65650.4993 309.5050 -65431.6736 -65428.8615 308.8865 -394.5298 -369.0148 460058.4392 -56.6174 -57.9598 PRESSURE: 831400 -285.803 -74.9232 -162.977 -74.9232 18.7235 98.2983 -162.977 98.2983 -5.2291 GPRESSURE: 831400 -144.144 -137.269 -56.2023 -129.033 -5.16956 -47.5078 -242.408 51.05 -33.2957 PRESSAVG: 831400 4.73238 -86.2207 -151.718 -86.2207 -90.2781 -27.3645 -151.718 -27.3645 -63.6952 GPRESSAVG: 831400 4.65697 -101.268 -158.909 -81.1875 -85.4595 -30.4298 -152.63 -23.1082 -69.205 ENERGY: 831400 2830.2827 12401.1991 6502.4939 264.2276 -121142.6524 1547.9695 0.0000 0.0000 31899.7257 -65696.7539 310.6348 -65478.6011 -65475.6756 309.4431 -90.7694 -60.8697 459439.7138 -49.7470 -50.0025 PRESSURE: 831450 248.997 71.4509 -152.962 71.4509 144.515 -110.096 -152.962 -110.096 151.451 GPRESSURE: 831450 260.358 73.7539 -156.797 114.287 142.835 23.3979 -73.9333 -52.3531 196.266 PRESSAVG: 831450 200.074 -56.541 -99.6044 -56.541 101.997 -156.667 -99.6044 -156.667 162.443 GPRESSAVG: 831450 207.883 -44.3316 -87.7347 -62.7937 93.118 -152.323 -99.6852 -154.889 166.072 ENERGY: 831450 2774.0443 12446.9337 6556.1749 261.8019 -121077.7121 1481.8038 0.0000 0.0000 31809.0329 -65747.9206 309.7516 -65528.3510 -65529.8054 310.2297 181.6546 199.8195 458731.3347 154.8378 155.6909 PRESSURE: 831500 309.3 366.427 -107.359 366.427 -65.2345 -90.2792 -107.359 -90.2792 194.847 GPRESSURE: 831500 267.654 390.671 -185.519 302.503 4.48707 -17.5784 -67.4673 -154.002 249.385 PRESSAVG: 831500 -14.3518 138.077 -28.1259 138.077 -12.9556 -11.8205 -28.1259 -11.8205 72.125 GPRESSAVG: 831500 -15.5323 137.583 -30.0074 133.849 -10.1189 -9.55682 -24.8219 -5.98812 66.0455 TIMING: 831500 CPU: 2293.04, 0.0288901/step Wall: 2293.04, 0.0288901/step, 1.36827 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: 831500 2795.1181 12354.3208 6486.2780 253.8892 -121049.8694 1524.6290 0.0000 0.0000 31919.3569 -65716.2774 310.8259 -65498.6960 -65492.2229 309.5050 146.3043 173.8419 459114.1929 14.9392 13.4648 PRESSURE: 831550 -507.889 139.84 -148.416 139.84 -111.53 39.4278 -148.416 39.4278 -94.8991 GPRESSURE: 831550 -483.579 70.7811 -135.026 64.6468 -99.0281 78.6595 -122.116 -9.58229 -18.5213 PRESSAVG: 831550 -54.8363 -57.6895 17.6517 -57.6895 -12.0364 -48.8284 17.6517 -48.8284 -30.2366 GPRESSAVG: 831550 -65.1648 -54.7529 10.0806 -53.2935 -12.0017 -49.7504 11.6135 -64.8109 -25.4277 ENERGY: 831550 2941.4605 12341.3558 6489.0983 266.9543 -120906.6077 1426.1556 0.0000 0.0000 31855.1555 -65586.4277 310.2007 -65363.5394 -65376.4532 309.1144 -238.1058 -200.3760 459487.4814 -32.3697 -34.1981 PRESSURE: 831600 237.316 -164.645 271.579 -164.645 149.931 -250.623 271.579 -250.623 59.5943 GPRESSURE: 831600 252.287 -151.684 249.118 -66.5844 173.507 -92.4628 158.028 -205.099 89.2609 PRESSAVG: 831600 91.7128 58.5993 -109.528 58.5993 226.249 -65.686 -109.528 -65.686 93.0184 GPRESSAVG: 831600 98.0056 60.5969 -109.56 55.8121 221.103 -63.5324 -105.207 -49.2242 85.2731 ENERGY: 831600 2891.3414 12471.3869 6501.1484 255.5358 -121015.4031 1491.9792 0.0000 0.0000 31721.1307 -65682.8805 308.8956 -65462.4930 -65463.8296 309.7146 148.9472 171.6850 459477.7182 136.9935 134.7940 PRESSURE: 831650 66.195 302.636 -217.999 302.636 -24.8783 101.549 -217.999 101.549 -422.118 GPRESSURE: 831650 13.6774 215.35 -29.9417 268.221 24.1759 92.229 -128.024 71.6808 -395.685 PRESSAVG: 831650 138.485 -59.5301 121.696 -59.5301 4.40955 5.38026 121.696 5.38026 -26.5987 GPRESSAVG: 831650 136.709 -63.0744 137.577 -51.9765 -1.86466 0.574315 107.314 0.854939 -20.6863 ENERGY: 831650 2881.6757 12300.6064 6530.2849 253.3805 -120903.2101 1472.2805 0.0000 0.0000 31776.4442 -65688.5381 309.4343 -65471.4321 -65456.8278 309.3068 -126.9339 -119.2774 459254.0819 38.7654 38.0526 PRESSURE: 831700 -435.157 55.9141 -83.1153 55.9141 -1043.52 -117.502 -83.1153 -117.502 377.613 GPRESSURE: 831700 -298.905 79.8152 -75.9598 34.8643 -883.428 -110.545 -247.976 -191.324 173.763 PRESSAVG: 831700 -251.313 12.0946 -55.8297 12.0946 -146.279 -101.618 -55.8297 -101.618 -8.59573 GPRESSAVG: 831700 -248.929 11.4962 -66.3839 -3.65569 -139.441 -89.9699 -49.2358 -110.765 -18.0641 ENERGY: 831700 2877.4615 12474.6534 6500.2694 273.7810 -120804.8152 1246.1047 0.0000 0.0000 31783.8034 -65648.7418 309.5059 -65427.2441 -65430.1022 309.3747 -367.0204 -336.1900 459482.9625 -135.3958 -135.4782 PRESSURE: 831750 -113.584 -13.1847 35.4441 -13.1847 -63.0432 17.0874 35.4441 17.0874 -177.964 GPRESSURE: 831750 -56.5418 -47.7659 -90.8698 -8.51971 -62.3008 35.5426 171.916 -0.713793 -147.739 PRESSAVG: 831750 8.62686 50.8345 -3.28037 50.8345 -119.594 -97.7119 -3.28037 -97.7119 37.0486 GPRESSAVG: 831750 5.19366 47.7573 1.20125 63.9931 -119.334 -117.027 -2.93096 -93.5845 41.8416 ENERGY: 831750 2899.4241 12385.9524 6530.6321 246.6820 -120863.3755 1484.5656 0.0000 0.0000 31636.7558 -65679.3634 308.0740 -65457.4211 -65462.9113 308.4621 -118.1972 -88.8605 460252.3039 -24.6394 -24.0996 PRESSURE: 831800 -82.0658 182.204 -158.205 182.204 162.679 -39.7141 -158.205 -39.7141 -331.941 GPRESSURE: 831800 -172.804 143.957 -99.4132 190.94 235.084 -92.4813 15.2083 6.7937 -270.208 PRESSAVG: 831800 -91.0765 69.0751 127.668 69.0751 41.9016 -56.5888 127.668 -56.5888 -80.1616 GPRESSAVG: 831800 -91.8348 67.1047 127.861 69.8455 44.4764 -37.5986 126.806 -62.7636 -76.1857 ENERGY: 831800 2861.9607 12424.8208 6585.1361 265.1718 -121047.0848 1432.0647 0.0000 0.0000 31760.0781 -65717.8527 309.2749 -65494.3127 -65503.7005 308.6949 -83.7759 -69.3095 460602.1446 -43.1122 -41.1814 PRESSURE: 831850 113.2 -94.175 328.248 -94.175 -47.235 -1.97583 328.248 -1.97583 -248.675 GPRESSURE: 831850 151.543 -26.2357 327.041 5.82674 -30.6434 -45.4605 203.545 99.9973 -244.249 PRESSAVG: 831850 -176.613 17.3702 -1.44219 17.3702 -50.94 36.1117 -1.44219 36.1117 46.0897 GPRESSAVG: 831850 -173.464 24.3663 2.30379 18.1534 -48.1492 35.2631 -1.52389 47.3994 41.9159 ENERGY: 831850 2825.7236 12381.8807 6582.9166 264.9685 -121140.4669 1365.2951 0.0000 0.0000 31971.0029 -65748.6795 311.3288 -65533.1454 -65515.8017 309.2512 -60.9033 -41.1164 459644.2426 -60.4879 -59.8992 PRESSURE: 831900 250.882 -71.2921 340.447 -71.2921 -218.72 34.524 340.447 34.524 403.434 GPRESSURE: 831900 328.197 -74.9455 270.677 -89.6938 -174.988 -67.0293 192.791 19.4104 340.797 PRESSAVG: 831900 -45.8379 -13.1601 -7.71161 -13.1601 -131.609 -123.227 -7.71161 -123.227 45.582 GPRESSAVG: 831900 -41.0124 -14.2531 -17.3536 -8.95847 -128.22 -124.526 0.981802 -131.115 43.0991 ENERGY: 831900 2819.4359 12481.2303 6498.1974 282.0015 -121102.2382 1599.4436 0.0000 0.0000 31706.9745 -65714.9551 308.7578 -65497.5651 -65489.4459 308.7994 145.1989 164.6691 460016.8000 -43.9549 -42.0446 PRESSURE: 831950 -22.4388 184.459 205.874 184.459 350.292 -112.515 205.874 -112.515 -7.18435 GPRESSURE: 831950 -57.351 82.5326 231.084 103.487 355.527 -175.726 176.231 179.97 37.0471 PRESSAVG: 831950 -73.0295 22.8645 23.3797 22.8645 -105.512 62.4931 23.3797 62.4931 10.3743 GPRESSAVG: 831950 -75.938 21.4836 37.7885 9.35541 -104.415 59.528 8.40441 67.1332 12.9141 ENERGY: 831950 2821.7960 12520.4128 6525.7191 274.7617 -121218.4153 1644.6196 0.0000 0.0000 31715.4262 -65715.6798 308.8401 -65500.6036 -65485.0473 308.8515 106.8896 111.7411 459847.3538 -56.0558 -55.8129 WRITING COORDINATES TO DCD FILE AT STEP 832000 WRITING COORDINATES TO RESTART FILE AT STEP 832000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 832000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 832000 -655.114 -527.08 -182.455 -527.08 -386.627 125.152 -182.455 125.152 -449.411 GPRESSURE: 832000 -675.575 -390.157 -119.46 -476.876 -353.198 -17.1057 -117.407 66.5062 -391.932 PRESSAVG: 832000 12.3514 -107.006 65.6837 -107.006 -23.0567 24.6868 65.6837 24.6868 -24.5545 GPRESSAVG: 832000 12.9265 -100.747 55.5972 -109.727 -23.1158 24.3282 71.2381 23.0087 -27.1829 TIMING: 832000 CPU: 2307.42, 0.0287631/step Wall: 2307.42, 0.0287631/step, 1.35826 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: 832000 2899.0660 12311.6399 6541.6892 261.8468 -120979.7730 1338.3492 0.0000 0.0000 31869.8049 -65757.3769 310.3434 -65536.0158 -65541.7097 310.1304 -497.0506 -473.5684 459430.8230 -11.7533 -12.4574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 832000 PRESSURE: 832050 7.61299 193.501 182.334 193.501 -266.594 -286.591 182.334 -286.591 -206.037 GPRESSURE: 832050 -53.1313 32.7939 172.58 228.846 -246.22 -408.048 251.723 -131.49 -125.478 PRESSAVG: 832050 -328.472 -68.8341 -65.3255 -68.8341 -85.2759 23.8641 -65.3255 23.8641 18.2396 GPRESSAVG: 832050 -328.659 -82.3846 -56.4635 -66.756 -88.3037 27.96 -58.6952 26.2915 16.6807 ENERGY: 832050 2848.8248 12492.1984 6542.8223 267.6328 -120832.4661 1226.5559 0.0000 0.0000 31765.8076 -65688.6243 309.3307 -65469.6079 -65465.1927 309.4109 -155.0060 -141.6098 460000.2293 -131.8361 -133.4273 PRESSURE: 832100 67.3858 33.1675 58.2782 33.1675 60.8237 -82.9214 58.2782 -82.9214 288.883 GPRESSURE: 832100 -74.7414 -71.8999 -17.2733 -52.7222 203.467 -84.4808 21.8854 -56.6273 367.478 PRESSAVG: 832100 -147.797 172.365 236.961 172.365 -102.181 -22.0447 236.961 -22.0447 -15.8958 GPRESSAVG: 832100 -155.636 166.33 229.783 168.921 -103.466 -18.3484 236.917 -25.1729 -6.18218 ENERGY: 832100 2923.1572 12366.8471 6512.8612 258.1676 -120901.3823 1555.7424 0.0000 0.0000 31646.4952 -65638.1116 308.1688 -65416.1079 -65422.8599 309.2917 139.0310 165.4015 460246.1205 -88.6247 -88.4281 PRESSURE: 832150 -332.056 -59.2304 99.892 -59.2304 -166.402 58.3758 99.892 58.3758 -195.136 GPRESSURE: 832150 -295.861 -8.26338 55.6679 -107.999 -158.284 -61.1857 149.85 147.694 -125.919 PRESSAVG: 832150 76.8967 -22.8606 -89.4048 -22.8606 82.7212 -116.987 -89.4048 -116.987 125.22 GPRESSAVG: 832150 90.2345 -27.5198 -85.3883 -18.1206 84.1945 -124.534 -83.1398 -109.146 124.072 ENERGY: 832150 2920.5471 12487.5884 6518.6759 259.9535 -121010.5219 1485.2695 0.0000 0.0000 31813.2392 -65525.2483 309.7926 -65300.0292 -65313.8983 309.6162 -231.1980 -193.3544 459997.6185 94.9460 99.5004 PRESSURE: 832200 -253.584 -61.0889 122.595 -61.0889 -411.043 -77.865 122.595 -77.865 -278.784 GPRESSURE: 832200 -351.074 -129.026 138.87 123.148 -404.52 -126.69 -0.927234 74.1 -94.4846 PRESSAVG: 832200 -31.5628 58.3019 21.1489 58.3019 -187.689 58.0162 21.1489 58.0162 -81.6087 GPRESSAVG: 832200 -44.2247 55.4113 31.8114 56.7022 -185.702 68.8312 6.27088 45.1356 -75.8308 ENERGY: 832200 2847.4293 12379.7894 6614.5657 290.9362 -120739.1963 1291.4752 0.0000 0.0000 31908.2949 -65406.7056 310.7182 -65185.6383 -65185.1916 310.5952 -314.4704 -283.3595 459997.9160 -100.2868 -101.9192 PRESSURE: 832250 -193.618 -77.0076 297.893 -77.0076 -249.962 241.85 297.893 241.85 912.852 GPRESSURE: 832250 54.4667 -257.445 174.68 43.8619 -224.619 254.401 455.403 121.461 725.374 PRESSAVG: 832250 -176.974 61.7217 -38.0652 61.7217 -222.925 36.8795 -38.0652 36.8795 -11.7533 GPRESSAVG: 832250 -164.215 70.2148 -46.2318 51.0942 -223.843 33.5774 -27.033 43.3513 -18.4644 ENERGY: 832250 2820.3180 12438.7912 6600.7494 246.1925 -120662.2874 1467.8889 0.0000 0.0000 31768.1085 -65320.2390 309.3531 -65101.7873 -65092.7078 310.1100 156.4241 185.0738 459527.2569 -137.2173 -135.5077 PRESSURE: 832300 -63.3273 -272.861 75.3139 -272.861 -341.013 -104.378 75.3139 -104.378 -297.021 GPRESSURE: 832300 0.529325 -316.747 211.5 -367.501 -374.211 -246.864 148.779 -64.0666 -223.542 PRESSAVG: 832300 -130.472 -84.9771 40.8949 -84.9771 -216.645 -45.6039 40.8949 -45.6039 22.7779 GPRESSAVG: 832300 -133.389 -91.5482 47.9306 -80.4753 -220.79 -47.6056 47.8406 -46.8158 24.6328 ENERGY: 832300 2912.3820 12428.5290 6489.4261 271.3133 -120768.6520 1386.8795 0.0000 0.0000 31960.9239 -65319.1983 311.2307 -65095.3248 -65104.4394 310.2027 -233.7870 -199.0744 459767.3623 -108.1132 -109.8486 PRESSURE: 832350 127.016 -173.055 78.4707 -173.055 244.297 152.168 78.4707 152.168 362.935 GPRESSURE: 832350 217.451 -101.961 2.50038 -0.564037 317.081 21.6955 96.9159 211.474 299.16 PRESSAVG: 832350 207.775 -24.1483 -20.7074 -24.1483 89.4867 9.97599 -20.7074 9.97599 -15.4119 GPRESSAVG: 832350 202.014 -21.1911 -26.049 -20.079 97.4082 11.4936 -26.3 10.5974 -13.6857 ENERGY: 832350 2868.9213 12564.4663 6497.3917 260.7183 -120805.2005 1572.6720 0.0000 0.0000 31676.1370 -65364.8938 308.4575 -65139.8112 -65148.0149 310.1225 244.7494 277.8973 459532.6598 93.9499 95.2454 LDB: TIME 2325.76 LOAD: AVG 2.65656 MAX 2.75455 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809521 LDB: TIME 2325.76 LOAD: AVG 2.65656 MAX 2.70701 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.809521 PRESSURE: 832400 -19.9736 155.254 103.042 155.254 78.8722 137.644 103.042 137.644 -103.64 GPRESSURE: 832400 11.4753 60.734 -36.9623 117.472 -23.7097 116.203 92.3714 94.3111 13.9734 PRESSAVG: 832400 -93.1884 -20.1799 -79.5397 -20.1799 -79.5998 -66.7476 -79.5397 -66.7476 132.055 GPRESSAVG: 832400 -91.4636 -22.5996 -88.2529 -19.1812 -86.0772 -70.6041 -68.6117 -71.6322 134.747 ENERGY: 832400 2904.4278 12407.5404 6495.8638 272.0860 -121004.9641 1435.6323 0.0000 0.0000 32082.7543 -65406.6594 312.4171 -65185.0273 -65182.2485 310.2117 -14.9137 0.5797 459118.3415 -13.5778 -14.2647 PRESSURE: 832450 -87.151 -207.373 -0.251094 -207.373 173.697 -115.235 -0.251094 -115.235 233.379 GPRESSURE: 832450 -72.6676 -341.262 51.3256 -98.6437 322.843 -91.0307 -85.5076 -10.7317 118.666 PRESSAVG: 832450 -75.4455 -49.4184 17.3823 -49.4184 -123.089 76.1066 17.3823 76.1066 -26.4678 GPRESSAVG: 832450 -78.7115 -50.9053 28.4685 -49.9457 -113.838 69.1933 1.60743 74.9894 -34.2781 ENERGY: 832450 2861.3809 12380.9720 6526.0277 260.2347 -120612.7242 1407.7705 0.0000 0.0000 31822.1177 -65354.2207 309.8790 -65135.8828 -65121.3439 310.4845 106.6417 122.9470 458946.2545 -75.0007 -75.6092 PRESSURE: 832500 -180.192 -347.119 176.696 -347.119 -519.473 173.758 176.696 173.758 -307.168 GPRESSURE: 832500 -128.537 -216.951 221.716 -395.877 -492.318 252.246 165.694 164.458 -255.092 PRESSAVG: 832500 110.944 -9.32841 42.6125 -9.32841 -234.752 -34.2206 42.6125 -34.2206 2.83442 GPRESSAVG: 832500 109.661 -8.50203 43.1981 -9.93856 -230.102 -14.297 46.1098 -37.7177 -0.884478 TIMING: 832500 CPU: 2321.92, 0.0289829/step Wall: 2321.92, 0.0289829/step, 1.36461 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: 832500 2822.4356 12460.0955 6470.7899 271.1621 -120797.1027 1366.2858 0.0000 0.0000 32040.9757 -65365.3582 312.0102 -65145.4224 -65137.4396 310.7405 -335.6108 -291.9825 459104.5617 -40.3246 -40.4417 PRESSURE: 832550 96.8766 124.988 134.5 124.988 -615.997 -66.8989 134.5 -66.8989 36.3649 GPRESSURE: 832550 80.3601 56.7767 154.951 -16.0503 -582.979 66.993 138.638 -245.831 119.798 PRESSAVG: 832550 33.7277 -163.769 122.936 -163.769 -23.172 -55.9792 122.936 -55.9792 -48.5702 GPRESSAVG: 832550 28.1045 -154.941 131.593 -169.201 -26.062 -57.6078 116.249 -55.0456 -42.1705 ENERGY: 832550 2897.8755 12578.3161 6556.6040 269.9629 -120732.4787 1308.8283 0.0000 0.0000 31679.8624 -65441.0294 308.4938 -65218.9248 -65219.8831 310.8220 -160.9186 -127.6069 458351.5946 -12.6715 -13.3760 PRESSURE: 832600 -155.663 -84.8472 -62.9041 -84.8472 -213.149 -269.171 -62.9041 -269.171 552.756 GPRESSURE: 832600 -209.323 -153.618 -230.178 -59.4626 -50.421 -224.763 35.2577 -198.907 488.722 PRESSAVG: 832600 20.873 31.4274 -78.0298 31.4274 -82.6338 -31.5238 -78.0298 -31.5238 108.045 GPRESSAVG: 832600 24.0214 32.1033 -92.347 33.9165 -87.2243 -34.0748 -65.4789 -33.6743 109.487 ENERGY: 832600 2843.3636 12488.3962 6537.1394 278.8953 -120796.8696 1342.1594 0.0000 0.0000 31818.2244 -65488.6914 309.8411 -65266.3133 -65266.1747 309.9122 61.3146 76.3262 458989.6363 15.4280 15.4280 PRESSURE: 832650 -350.219 278.201 43.8821 278.201 -115.681 -58.3747 43.8821 -58.3747 -535.154 GPRESSURE: 832650 -282.492 236.114 53.2742 250.344 -193.712 49.6614 69.6407 7.78691 -428.448 PRESSAVG: 832650 -136.099 97.945 43.0682 97.945 -110.283 35.2238 43.0682 35.2238 59.4687 GPRESSAVG: 832650 -138.883 102.535 54.5842 93.0365 -116.529 35.1126 30.8666 33.0311 62.0275 ENERGY: 832650 2921.7679 12430.0059 6565.3775 258.2410 -120493.8336 1203.9348 0.0000 0.0000 31676.2899 -65438.2166 308.4590 -65218.6193 -65207.8774 309.8836 -333.6849 -301.5505 459604.5502 -62.3043 -64.4614 PRESSURE: 832700 143.178 137.054 -205.554 137.054 -433.083 10.6865 -205.554 10.6865 8.99706 GPRESSURE: 832700 174.245 222.335 -206.652 268.032 -405.499 29.1344 -270.426 21.5559 22.9689 PRESSAVG: 832700 -374.641 24.8421 3.00383 24.8421 -340.601 15.9389 3.00383 15.9389 -73.6196 GPRESSAVG: 832700 -374.636 9.33349 1.12139 34.921 -335.623 14.6317 13.4885 25.4032 -72.1222 ENERGY: 832700 2832.9031 12548.8664 6583.2594 263.8139 -120513.5838 1215.5180 0.0000 0.0000 31770.0727 -65299.1502 309.3722 -65075.0235 -65081.4506 309.9022 -93.6359 -69.4284 459861.8122 -262.9537 -260.7937 PRESSURE: 832750 -171.925 -253.882 -79.116 -253.882 -222.286 -150.179 -79.116 -150.179 155.084 GPRESSURE: 832750 -111.505 -184.141 -125.715 -180.32 -215.018 -146.004 -90.9102 -97.2688 217.561 PRESSAVG: 832750 -12.8572 -23.0836 61.6858 -23.0836 -27.5224 113.452 61.6858 113.452 65.6993 GPRESSAVG: 832750 -16.1509 -16.8649 72.5775 -25.8578 -21.4454 116.429 64.6494 103.506 69.2182 ENERGY: 832750 2889.4874 12479.6504 6576.0467 277.2354 -120898.0033 1337.6493 0.0000 0.0000 31895.4980 -65442.4361 310.5936 -65218.9450 -65222.8814 309.6476 -79.7090 -36.3208 459087.6654 8.4399 10.5406 PRESSURE: 832800 39.7436 20.2313 -270.788 20.2313 105.368 147.613 -270.788 147.613 339.804 GPRESSURE: 832800 81.5206 129.329 -361.372 47.0204 213.453 166.739 -199.491 319.281 273.45 PRESSAVG: 832800 43.9555 -25.8868 -97.6909 -25.8868 -78.4541 23.2588 -97.6909 23.2588 27.7762 GPRESSAVG: 832800 48.1625 -21.6556 -93.7092 -18.581 -78.1609 26.599 -104.34 26.9711 27.2499 ENERGY: 832800 2889.1234 12506.5937 6595.9507 273.1490 -121033.3890 1453.0121 0.0000 0.0000 31905.3272 -65410.2328 310.6893 -65187.6735 -65187.8549 310.1943 161.6386 189.4746 458753.0781 -2.2408 -0.9162 PRESSURE: 832850 232.697 25.5801 -131.014 25.5801 23.8086 -30.2609 -131.014 -30.2609 605.459 GPRESSURE: 832850 230.311 -55.3382 -190.499 -8.3595 88.6007 34.6924 -29.0627 100.709 641.141 PRESSAVG: 832850 -138.199 -0.224313 -48.6942 -0.224313 -248.326 -19.7589 -48.6942 -19.7589 40.6658 GPRESSAVG: 832850 -133.679 -4.66651 -55.2532 3.2195 -247.28 -18.3495 -40.7635 -18.9589 41.554 ENERGY: 832850 2848.7115 12481.1542 6596.3572 277.7239 -120947.9785 1330.6311 0.0000 0.0000 31857.8772 -65555.5234 310.2272 -65328.8307 -65342.0630 309.8734 287.3215 320.0177 459373.4966 -115.2864 -113.1350 PRESSURE: 832900 -328.116 196.682 -152.14 196.682 -235.611 388.187 -152.14 388.187 -429.352 GPRESSURE: 832900 -179.535 103.515 4.5717 186.556 -306.835 253.881 -221.836 314.864 -425.016 PRESSAVG: 832900 126.701 15.2134 -95.8189 15.2134 -80.6286 28.3884 -95.8189 28.3884 -55.9008 GPRESSAVG: 832900 125.862 22.9215 -109.128 7.52004 -78.9914 27.6001 -82.3298 19.2612 -52.8637 ENERGY: 832900 2903.6530 12499.6237 6568.2281 259.1660 -120924.3802 1309.7522 0.0000 0.0000 31698.2624 -65685.6948 308.6729 -65462.9126 -65460.5275 309.9984 -331.0261 -303.7957 459501.3879 -3.2760 -1.9978 PRESSURE: 832950 -46.3588 -266.676 -202.299 -266.676 -224.505 -141.053 -202.299 -141.053 15.7192 GPRESSURE: 832950 -35.0282 -139.207 -232.362 -153.408 -130.51 -229.223 -191.604 -14.1724 2.46468 PRESSAVG: 832950 -89.5155 -60.043 -31.7607 -60.043 -160.831 14.3728 -31.7607 14.3728 -14.1992 GPRESSAVG: 832950 -92.3308 -64.0831 -26.7767 -48.6807 -162.957 8.36518 -45.5907 20.1865 -10.5554 ENERGY: 832950 2884.3029 12411.0128 6550.4466 279.7039 -121278.3374 1625.2497 0.0000 0.0000 31666.0572 -65861.5642 308.3593 -65637.9301 -65641.0331 309.1818 -85.0481 -54.3577 459639.0945 -88.1818 -88.6146 WRITING COORDINATES TO DCD FILE AT STEP 833000 WRITING COORDINATES TO RESTART FILE AT STEP 833000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 833000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 833000 243.004 -224.067 110.558 -224.067 32.3732 -249.912 110.558 -249.912 429.317 GPRESSURE: 833000 178.976 -258.12 -114.335 -157.546 84.9906 -51.1283 144.157 -158.812 451.216 PRESSAVG: 833000 -28.4874 -77.1608 3.92451 -77.1608 -39.94 -113.076 3.92451 -113.076 5.38928 GPRESSAVG: 833000 -33.4341 -79.7546 2.03744 -84.0831 -32.2215 -106.946 5.32644 -108.052 -1.36073 TIMING: 833000 CPU: 2336.38, 0.0289285/step Wall: 2336.38, 0.0289285/step, 1.35803 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: 833000 2916.7212 12498.0393 6523.1171 271.2268 -121143.3822 1531.9015 0.0000 0.0000 31626.5514 -65775.8250 307.9746 -65552.9290 -65557.7857 308.2781 234.8982 238.3941 459672.9160 -21.0127 -22.3388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 833000 PRESSURE: 833050 111.232 -444.926 5.74513 -444.926 396.817 -76.3538 5.74513 -76.3538 468.102 GPRESSURE: 833050 235.267 -367.314 -75.7825 -374.976 364.775 -188.707 -2.26717 -38.8188 431.345 PRESSAVG: 833050 -34.994 -46.5238 -47.1573 -46.5238 -3.23265 16.3452 -47.1573 16.3452 29.7054 GPRESSAVG: 833050 -26.5272 -35.2102 -45.8588 -48.4796 -14.7582 4.618 -38.8529 11.7372 32.7077 ENERGY: 833050 2839.6825 12442.3463 6572.4493 249.2676 -121237.9639 1711.5489 0.0000 0.0000 31746.4989 -65676.1704 309.1427 -65453.4552 -65456.5630 309.3562 325.3833 343.7953 458715.0828 -2.8404 -2.8592 PRESSURE: 833100 -530.745 158.103 -141.469 158.103 -481.316 -9.31249 -141.469 -9.31249 -321.074 GPRESSURE: 833100 -503.427 -22.8417 -89.8393 202.16 -588.488 112.552 -99.2477 46.906 -225.841 PRESSAVG: 833100 -72.0774 -37.8798 -23.5941 -37.8798 -88.1998 88.6383 -23.5941 88.6383 -6.61927 GPRESSAVG: 833100 -71.6483 -58.4584 -31.1301 -21.2022 -89.9069 95.5335 -29.4735 85.4065 -4.90156 ENERGY: 833100 2895.7342 12488.9516 6557.0357 247.3513 -121070.1230 1315.8411 0.0000 0.0000 31821.7942 -65743.4149 309.8759 -65524.0724 -65510.8473 309.4423 -444.3781 -439.2521 458967.9957 -55.6322 -55.4856 PRESSURE: 833150 -90.0639 101.103 -69.8713 101.103 -489.344 -50.4238 -69.8713 -50.4238 -283.608 GPRESSURE: 833150 -109.262 5.54379 -128.835 44.4436 -359.807 -29.4182 -39.0164 -76.8736 -224.829 PRESSAVG: 833150 -169.717 -27.9796 98.4613 -27.9796 -183.053 117.664 98.4613 117.664 35.4083 GPRESSAVG: 833150 -172.307 -27.1198 112.789 -36.7245 -184.228 121.159 105.692 114.815 38.8485 ENERGY: 833150 2825.3481 12439.5255 6579.1794 254.3480 -120785.9890 1187.5117 0.0000 0.0000 31824.3983 -65675.6780 309.9012 -65458.8344 -65442.5847 308.9186 -287.6720 -231.2994 458965.6007 -105.7871 -105.8954 PRESSURE: 833200 -47.176 -40.7376 256.045 -40.7376 -192.864 32.593 256.045 32.593 -391.927 GPRESSURE: 833200 -31.2173 -29.3163 308.343 50.054 -207.91 60.3796 199.226 -28.297 -316.197 PRESSAVG: 833200 41.5034 -47.6895 82.544 -47.6895 -22.5177 -57.6797 82.544 -57.6797 -41.987 GPRESSAVG: 833200 44.716 -38.9342 65.5161 -41.5759 -23.0862 -62.5689 82.7413 -62.7502 -50.6719 ENERGY: 833200 2883.9330 12599.6994 6577.6575 279.9862 -120859.0508 1364.8000 0.0000 0.0000 31600.8371 -65552.1377 307.7242 -65327.7288 -65338.8620 309.5818 -210.6555 -185.1081 459290.8380 -7.6671 -9.6807 PRESSURE: 833250 -456.936 155.456 357.224 155.456 -429.242 -172.921 357.224 -172.921 200.17 GPRESSURE: 833250 -326.512 106.928 381.977 211.153 -471.517 -286.741 197.206 -93.1213 191.436 PRESSAVG: 833250 -171.158 -0.541981 11.7245 -0.541981 -175.289 145.437 11.7245 145.437 -74.9476 GPRESSAVG: 833250 -165.062 -12.5401 24.6017 4.03717 -184.025 141.414 16.6133 143.85 -69.6893 ENERGY: 833250 2842.3599 12363.5670 6551.3504 277.0450 -120825.0263 1402.7100 0.0000 0.0000 31814.3090 -65573.6850 309.8030 -65355.4693 -65338.5883 308.8529 -228.6691 -202.1973 459040.1912 -140.4649 -139.5921 PRESSURE: 833300 -262.147 236.527 173.34 236.527 -74.6285 320.618 173.34 320.618 128.981 GPRESSURE: 833300 -220.545 201.622 171.092 237.799 19.8103 285.583 294.048 232.52 68.8402 PRESSAVG: 833300 29.7673 27.8558 -29.7617 27.8558 -97.5755 -22.3976 -29.7617 -22.3976 95.2722 GPRESSAVG: 833300 27.5249 36.9979 -42.4045 19.4535 -94.1711 -18.4735 -22.5102 -9.04132 83.8148 ENERGY: 833300 2883.2616 12379.4164 6519.8950 261.5166 -120819.4153 1248.1672 0.0000 0.0000 31832.9359 -65694.2227 309.9844 -65474.4052 -65465.5939 309.0690 -69.2651 -43.9647 458996.6055 9.1547 5.7229 PRESSURE: 833350 91.2207 -20.4918 -189.034 -20.4918 261.612 140.79 -189.034 140.79 -352.294 GPRESSURE: 833350 22.2049 -99.0384 -199.492 6.46033 180.701 130.581 -163.515 95.4937 -222.351 PRESSAVG: 833350 61.831 -69.2603 -13.9812 -69.2603 -88.1208 -8.5874 -13.9812 -8.5874 16.141 GPRESSAVG: 833350 58.3338 -65.4574 0.74233 -65.5722 -89.8364 -10.3789 -15.9271 -16.9412 18.8028 ENERGY: 833350 2914.3039 12433.2431 6556.1024 261.2415 -121224.0428 1625.5233 0.0000 0.0000 31889.9535 -65543.6751 310.5396 -65319.8763 -65328.6919 309.8041 0.1796 -6.4816 459073.5794 -3.3829 -4.2333 PRESSURE: 833400 9.08379 -42.8936 78.0813 -42.8936 202.218 3.32259 78.0813 3.32259 -469.23 GPRESSURE: 833400 6.55257 -7.41418 -56.6834 -70.0377 166.82 -44.4218 46.5549 -46.5812 -387.013 PRESSAVG: 833400 26.5646 33.8575 -215.956 33.8575 -48.6971 -57.92 -215.956 -57.92 58.0312 GPRESSAVG: 833400 26.915 26.5256 -220.227 34.7567 -49.1973 -57.5437 -228.8 -51.5621 52.7882 ENERGY: 833400 2789.9811 12412.8115 6521.4495 242.9731 -120710.7431 1326.8397 0.0000 0.0000 31889.4648 -65527.2234 310.5348 -65307.6687 -65299.7042 309.7450 -85.9761 -71.2135 459438.4757 11.9662 10.1687 PRESSURE: 833450 59.9019 -2.86013 -314.74 -2.86013 -700.127 210.88 -314.74 210.88 -257.277 GPRESSURE: 833450 118.29 -13.4732 -356.824 -27.8482 -738.016 191.42 -53.3621 113.884 -216.394 PRESSAVG: 833450 -70.3106 23.8364 -84.8168 23.8364 -217.736 93.101 -84.8168 93.101 -24.9905 GPRESSAVG: 833450 -74.6847 25.2167 -98.6421 26.027 -218.36 94.6235 -72.0623 90.3948 -21.7018 ENERGY: 833450 2866.5721 12383.9058 6573.5017 278.0444 -120980.7015 1385.9642 0.0000 0.0000 31940.0530 -65552.6602 311.0275 -65330.7711 -65334.2756 309.9312 -299.1674 -278.7066 458846.9101 -104.3456 -104.9156 PRESSURE: 833500 -233.998 -252.256 15.3205 -252.256 258.54 -275.035 15.3205 -275.035 -221.271 GPRESSURE: 833500 -188.02 -109.744 -90.0254 -173.639 282.257 -299.753 -48.3155 -109.85 -181.252 PRESSAVG: 833500 -55.5038 37.4673 -48.6743 37.4673 74.9819 -64.3691 -48.6743 -64.3691 5.04215 GPRESSAVG: 833500 -52.6624 26.747 -44.7729 46.3616 72.2111 -58.9028 -60.2503 -58.4386 0.257201 TIMING: 833500 CPU: 2350.98, 0.0291924/step Wall: 2350.98, 0.0291924/step, 1.36637 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: 833500 2871.5028 12507.9745 6587.2012 268.0285 -120978.2966 1442.1446 0.0000 0.0000 31689.0831 -65612.3619 308.5835 -65389.1951 -65400.4553 309.9336 -65.5763 -29.0052 459398.4105 8.1734 6.6020 PRESSURE: 833550 34.7549 -402.681 -333.417 -402.681 -491.406 -106.547 -333.417 -106.547 197.987 GPRESSURE: 833550 -49.7993 -205.838 -449.897 -473.632 -449.047 -92.6188 -258.14 79.3741 250.82 PRESSAVG: 833550 38.1652 -53.6357 -17.7717 -53.6357 -95.7896 24.4787 -17.7717 24.4787 -70.3209 GPRESSAVG: 833550 33.26 -41.7718 -13.6404 -71.5517 -97.9617 33.592 -18.1898 13.9045 -68.2699 ENERGY: 833550 2920.2026 12395.5702 6609.6845 250.7133 -121205.4589 1724.4635 0.0000 0.0000 31735.9198 -65568.9050 309.0396 -65349.0684 -65347.0573 309.4390 -86.2211 -82.6757 459621.8064 -42.6484 -44.3239 PRESSURE: 833600 356.094 58.6631 -203.494 58.6631 -17.6322 43.2973 -203.494 43.2973 -354.124 GPRESSURE: 833600 315.828 -28.5197 -271.494 104.608 -40.3382 173.551 -163.395 159.068 -219.098 PRESSAVG: 833600 52.8203 -29.4685 -68.0643 -29.4685 -123.183 -143.113 -68.0643 -143.113 15.7607 GPRESSAVG: 833600 52.2146 -31.0056 -78.4571 -25.2239 -125.986 -143.697 -65.1141 -129.418 22.9192 ENERGY: 833600 2904.6933 12405.0105 6530.8118 267.2647 -120954.4073 1440.9836 0.0000 0.0000 31834.9254 -65570.7182 310.0037 -65353.3593 -65341.3084 309.7238 -5.2210 18.7974 459916.8512 -18.2006 -16.9508 PRESSURE: 833650 -374.349 195.213 10.3608 195.213 -69.3779 89.5886 10.3608 89.5886 46.5754 GPRESSURE: 833650 -302.761 107.701 -70.4683 112.099 31.0487 92.7434 -90.7337 5.75663 -61.2761 PRESSAVG: 833650 -26.0604 -24.6841 -69.7335 -24.6841 -57.8693 -0.508549 -69.7335 -0.508549 -19.9907 GPRESSAVG: 833650 -20.8558 -26.2989 -73.0866 -41.4606 -53.7068 -1.1869 -62.201 -19.313 -29.6898 ENERGY: 833650 2889.8374 12555.9771 6625.0062 277.3843 -121063.1403 1341.2449 0.0000 0.0000 31856.8268 -65516.8636 310.2170 -65300.3616 -65287.7266 310.3474 -132.3837 -110.9961 459678.8183 -34.6401 -34.7508 PRESSURE: 833700 179.186 -64.9973 217.666 -64.9973 -22.5647 -51.9941 217.666 -51.9941 -492.427 GPRESSURE: 833700 108.028 64.5381 164.53 48.5226 -41.0855 23.5961 345.461 59.2543 -366.804 PRESSAVG: 833700 32.7517 -44.208 118.345 -44.208 -18.94 -58.2158 118.345 -58.2158 42.9347 GPRESSAVG: 833700 36.1594 -44.4203 122.954 -25.9349 -17.999 -67.7854 113.797 -63.4118 42.4163 ENERGY: 833700 2939.0552 12497.4759 6575.8548 266.6550 -121309.1121 1499.9679 0.0000 0.0000 32076.1065 -65453.9969 312.3523 -65232.5228 -65237.6964 310.9321 -111.9350 -99.9538 458825.1371 18.9155 20.1923 PRESSURE: 833750 409.878 301.095 -415.711 301.095 367.166 10.3225 -415.711 10.3225 482.896 GPRESSURE: 833750 470.906 254.624 -214.74 177.552 386.297 130.132 -416.501 -54.0005 468.698 PRESSAVG: 833750 258.304 -40.8991 -28.0859 -40.8991 14.8053 115.339 -28.0859 115.339 115.456 GPRESSAVG: 833750 262.2 -31.4896 -23.714 -49.8716 4.43015 114.702 -39.6662 121.858 116.891 ENERGY: 833750 2873.0565 12503.9115 6561.9996 259.5680 -121122.4164 1543.6803 0.0000 0.0000 31863.8226 -65516.3779 310.2851 -65290.7057 -65311.5184 310.8860 419.9799 441.9669 458265.8283 129.5219 127.8405 PRESSURE: 833800 -39.0072 -21.8019 16.2246 -21.8019 -112.781 -144.316 16.2246 -144.316 334.989 GPRESSURE: 833800 123.858 23.7082 -151.142 163.476 -53.2182 -225.305 270.554 -143.498 224.376 PRESSAVG: 833800 164.878 39.2591 -80.3119 39.2591 -116.535 70.9365 -80.3119 70.9365 -0.0850056 GPRESSAVG: 833800 165.309 20.5035 -76.5582 47.5205 -114.274 64.061 -77.4337 73.3217 -1.17989 ENERGY: 833800 2879.3140 12402.3289 6555.4607 263.3773 -121042.9672 1532.1728 0.0000 0.0000 31904.8969 -65505.4167 310.6851 -65290.0641 -65270.3972 310.0815 61.0671 98.3387 458995.7094 16.0858 16.6184 PRESSURE: 833850 259.357 -120.676 285.145 -120.676 -479.554 351.576 285.145 351.576 -129.686 GPRESSURE: 833850 279.132 29.017 168.402 -299.676 -423.291 252.336 239.168 290.359 -134.573 PRESSAVG: 833850 179.967 -36.84 -7.33798 -36.84 -25.7526 79.8059 -7.33798 79.8059 -21.6274 GPRESSAVG: 833850 181.625 -26.7368 -14.4156 -36.086 -23.3159 81.9586 8.52935 80.4676 -25.8316 ENERGY: 833850 2851.4897 12456.6510 6565.9425 267.2805 -120810.8675 1412.7640 0.0000 0.0000 31751.5877 -65505.1520 309.1922 -65285.7576 -65283.5527 309.8451 -116.6277 -92.9109 460242.3612 44.1955 44.1592 PRESSURE: 833900 166.45 -56.5827 33.783 -56.5827 72.2347 6.07045 33.783 6.07045 42.3001 GPRESSURE: 833900 235.433 -158.596 72.585 -181.729 -13.9046 46.7043 -26.9852 -92.4389 109.753 PRESSAVG: 833900 171.955 0.66845 -39.0899 0.66845 -92.2852 -8.17344 -39.0899 -8.17344 24.4408 GPRESSAVG: 833900 178.708 -7.65549 -36.4661 -3.42442 -93.6418 -6.52431 -63.7421 -4.72587 25.5144 ENERGY: 833900 2864.5206 12464.8996 6547.4395 287.7951 -120951.5491 1563.8703 0.0000 0.0000 31667.4000 -65555.6241 308.3724 -65333.5774 -65341.2572 309.5292 93.6617 110.4273 459769.5888 34.7036 36.8603 PRESSURE: 833950 83.4637 -46.512 35.6124 -46.512 -44.8933 -115.259 35.6124 -115.259 -117.744 GPRESSURE: 833950 132.914 -48.5824 139.794 130.874 -123.478 -212.731 118.609 106.162 -61.0386 PRESSAVG: 833950 3.21686 -81.5683 68.3903 -81.5683 -25.5909 46.1314 68.3903 46.1314 -47.3047 GPRESSAVG: 833950 0.675594 -75.008 77.8892 -78.5971 -28.4646 40.3139 83.9691 37.2413 -35.3005 ENERGY: 833950 2962.7182 12404.6016 6610.9770 260.4866 -121185.7035 1635.6312 0.0000 0.0000 31807.8132 -65503.4758 309.7397 -65283.0609 -65284.8625 309.8847 -26.3910 -17.2010 459446.5161 -23.2262 -21.0298 WRITING COORDINATES TO DCD FILE AT STEP 834000 WRITING COORDINATES TO RESTART FILE AT STEP 834000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 834000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 834000 -312.989 121.395 46.2366 121.395 -395.699 108.723 46.2366 108.723 189.624 GPRESSURE: 834000 -250.257 104.232 -63.5666 179.011 -352.84 68.6919 72.8817 142.076 177.426 PRESSAVG: 834000 24.6462 -33.5109 -112.769 -33.5109 -138.448 43.5868 -112.769 43.5868 -53.3656 GPRESSAVG: 834000 28.3539 -28.5941 -125.324 -23.6318 -128.457 32.738 -113.586 57.917 -65.1816 TIMING: 834000 CPU: 2365.44, 0.0289312/step Wall: 2365.44, 0.0289312/step, 1.35012 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: 834000 2887.4721 12449.3380 6592.0195 248.9281 -120481.6137 1118.3216 0.0000 0.0000 31667.0649 -65518.4695 308.3691 -65296.3476 -65302.8769 309.6685 -173.0214 -141.8905 459116.8170 -55.7223 -55.0949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 834000 PRESSURE: 834050 -150.988 -28.4983 -258.561 -28.4983 -94.7867 73.9213 -258.561 73.9213 -5.68601 GPRESSURE: 834050 -103.604 -71.2169 -191.462 -62.6674 -29.385 118.471 -267.616 28.7957 -27.8479 PRESSAVG: 834050 -70.4813 -88.8314 -61.6414 -88.8314 -172.742 125.025 -61.6414 125.025 38.0488 GPRESSAVG: 834050 -65.8381 -105.807 -58.3766 -103.706 -169.844 140.418 -61.1078 115.23 32.013 ENERGY: 834050 2882.8849 12475.1807 6580.6712 261.2839 -120864.8549 1449.4225 0.0000 0.0000 31706.3550 -65509.0568 308.7517 -65283.8197 -65302.3274 309.8060 -83.8204 -53.6124 458797.4989 -68.3914 -67.8898 PRESSURE: 834100 273.823 -210.683 -427.423 -210.683 278.051 89.5132 -427.423 89.5132 -281.709 GPRESSURE: 834100 263.555 -50.2826 -323.322 -167.536 282.919 -84.717 -399.529 -19.8481 -275.405 PRESSAVG: 834100 118.002 -20.3591 -114.305 -20.3591 23.8024 -66.972 -114.305 -66.972 51.6303 GPRESSAVG: 834100 122.71 -16.2721 -117.506 -13.316 16.6452 -67.0206 -113.657 -71.8103 53.6602 ENERGY: 834100 2875.5272 12408.6076 6556.6525 271.5978 -120677.7193 1320.1097 0.0000 0.0000 31668.9021 -65576.3223 308.3870 -65356.6856 -65356.8559 309.6634 90.0549 90.3563 459237.5645 64.4783 64.3383 PRESSURE: 834150 118.341 -115.378 -111.018 -115.378 17.2414 220.648 -111.018 220.648 213.058 GPRESSURE: 834150 48.9202 -16.3559 -85.2306 -178.951 77.7075 192.078 -155.629 127.082 297.851 PRESSAVG: 834150 31.8113 66.0455 11.7671 66.0455 -334.44 -34.8561 11.7671 -34.8561 -37.6244 GPRESSAVG: 834150 27.842 68.1307 14.0606 69.2758 -335.262 -46.8144 10.1386 -23.0778 -33.2079 ENERGY: 834150 2810.2500 12463.1708 6569.3062 268.2810 -120674.0530 1195.6615 0.0000 0.0000 31729.9561 -65637.4274 308.9816 -65417.3336 -65418.6308 308.6774 116.2136 141.4929 458301.3694 -113.4178 -113.5428 PRESSURE: 834200 -96.2296 -239.464 -103.066 -239.464 -7.97818 -112.9 -103.066 -112.9 -70.0762 GPRESSURE: 834200 -43.1975 -241.332 -63.8843 -194.289 -52.5113 -152.023 -134.776 48.0651 1.39246 PRESSAVG: 834200 52.4877 -202.336 41.6984 -202.336 -158.318 6.75028 41.6984 6.75028 -24.7567 GPRESSAVG: 834200 50.293 -204.478 45.5393 -224.404 -160.77 9.27829 41.5128 12.9584 -22.8651 ENERGY: 834200 2837.8011 12489.5013 6590.7464 266.8382 -120807.8970 1363.9782 0.0000 0.0000 31636.1338 -65622.8980 308.0679 -65401.7914 -65410.4021 308.7958 -58.0947 -31.4388 458663.4531 -43.5289 -44.4475 PRESSURE: 834250 126.564 12.2771 115.681 12.2771 -310.034 308.575 115.681 308.575 153.404 GPRESSURE: 834250 135.081 20.6417 205.049 91.4515 -325.277 360.598 234.27 267.408 178.273 PRESSAVG: 834250 -21.0432 -68.5892 28.2657 -68.5892 -125.173 28.4279 28.2657 28.4279 -14.4736 GPRESSAVG: 834250 -15.418 -59.6537 21.0055 -65.2165 -127.405 35.6105 45.2062 25.8663 -18.9747 ENERGY: 834250 2895.9039 12553.5243 6658.7838 242.2539 -121209.4330 1600.9561 0.0000 0.0000 31631.5878 -65626.4231 308.0237 -65400.6882 -65423.3986 309.4460 -10.0220 -3.9741 458410.1006 -53.5634 -53.9324 PRESSURE: 834300 37.2424 -90.5194 299.478 -90.5194 247.65 281.548 299.478 281.548 117.744 GPRESSURE: 834300 150.86 -103.564 346.239 45.3977 158.346 61.99 231.775 366.269 142.574 PRESSAVG: 834300 -156.393 -22.6387 25.5084 -22.6387 2.96514 155.044 25.5084 155.044 -9.47696 GPRESSAVG: 834300 -155.699 -14.3243 31.0134 -18.9445 9.14287 159.208 16.856 152.539 -22.7194 ENERGY: 834300 2805.2831 12418.8060 6540.4071 273.9942 -120930.2035 1434.8962 0.0000 0.0000 31818.0934 -65638.7235 309.8398 -65419.3091 -65416.9587 309.2804 134.2120 150.5931 458603.2684 -54.3017 -56.4253 PRESSURE: 834350 -0.689251 -99.5329 177.864 -99.5329 724.774 74.9986 177.864 74.9986 148.839 GPRESSURE: 834350 46.8149 -144.167 113.704 44.4272 663.649 172.724 79.5242 5.77958 248.158 PRESSAVG: 834350 165.501 2.14253 29.6291 2.14253 -12.0967 -47.2487 29.6291 -47.2487 136.129 GPRESSAVG: 834350 164.944 -8.67126 25.9851 -2.01124 -24.4413 -44.1914 22.7104 -47.3042 142.175 ENERGY: 834350 2853.8330 12410.9216 6564.3714 275.3911 -121167.7316 1739.3605 0.0000 0.0000 31574.0690 -65749.7850 307.4636 -65527.0336 -65536.3287 309.0720 290.9743 319.5406 458109.9285 96.5111 94.2259 PRESSURE: 834400 212.995 -129.611 93.1528 -129.611 -106.211 245.003 93.1528 245.003 7.60014 GPRESSURE: 834400 258.557 -98.3012 125.671 -106.151 -88.5276 294.225 52.7552 155.702 -1.88999 PRESSAVG: 834400 180.836 -76.9946 16.4464 -76.9946 75.4706 -60.6712 16.4464 -60.6712 51.2978 GPRESSAVG: 834400 178.097 -78.0096 18.5758 -78.4294 73.0495 -75.6357 20.3694 -61.7775 46.5318 ENERGY: 834400 2855.7715 12393.0342 6588.3322 262.9066 -121034.7310 1521.0739 0.0000 0.0000 31639.7880 -65773.8246 308.1035 -65553.4701 -65556.9977 307.6344 38.1280 56.0465 459608.0709 102.5349 99.2260 PRESSURE: 834450 -392.44 -264.405 578.54 -264.405 56.8186 -272.175 578.54 -272.175 151.156 GPRESSURE: 834450 -376.131 -121.518 512.423 -221.257 106.537 -337.198 592.344 -292.735 121.487 PRESSAVG: 834450 7.1267 -23.5197 49.2765 -23.5197 38.1742 -113.945 49.2765 -113.945 20.5446 GPRESSAVG: 834450 4.39952 -27.6933 43.732 -12.3468 39.6189 -110.63 58.8154 -115.403 17.1558 ENERGY: 834450 2861.2491 12369.0335 6593.1526 264.6215 -120879.3350 1517.4137 0.0000 0.0000 31468.9516 -65804.9130 306.4399 -65587.9915 -65580.9348 308.4558 -61.4886 -49.3691 459872.9487 21.9485 20.3914 PRESSURE: 834500 -325.161 68.9547 -166.685 68.9547 3.56761 -202.524 -166.685 -202.524 -383.858 GPRESSURE: 834500 -338.241 210.643 -114.331 9.63588 -85.009 -252.363 -302.275 37.2129 -230.617 PRESSAVG: 834500 -26.4026 -106.357 68.5796 -106.357 -146.356 -84.4366 68.5796 -84.4366 -68.5012 GPRESSAVG: 834500 -30.7563 -95.8732 81.8818 -121.331 -151.774 -80.7962 56.1933 -77.5391 -61.685 TIMING: 834500 CPU: 2379.88, 0.0288764/step Wall: 2379.88, 0.0288764/step, 1.34356 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: 834500 2810.5931 12387.8634 6579.0163 265.3415 -120770.3895 1273.5737 0.0000 0.0000 31659.2118 -65794.7896 308.2927 -65575.9026 -65578.1237 308.1656 -235.1505 -217.9556 459487.2036 -80.4200 -81.4050 PRESSURE: 834550 -121.87 121.127 88.494 121.127 -38.673 -117.166 88.494 -117.166 -106.385 GPRESSURE: 834550 21.6314 8.96656 29.7827 129.171 -174.996 -246.241 256.242 -134.542 -30.2826 PRESSAVG: 834550 -227.147 34.268 -108.322 34.268 17.5523 -113.156 -108.322 -113.156 -0.48007 GPRESSAVG: 834550 -221.431 28.8311 -108.348 30.7515 12.7875 -119.699 -104.768 -113.467 -1.00617 ENERGY: 834550 2820.9552 12245.3022 6608.4342 257.9170 -120913.3072 1469.9335 0.0000 0.0000 31818.6341 -65692.1311 309.8451 -65475.9531 -65467.3108 308.2821 -88.9760 -61.2158 459760.3767 -70.0250 -69.8833 PRESSURE: 834600 45.5713 -219.582 191.752 -219.582 -74.5024 -209.213 191.752 -209.213 161.497 GPRESSURE: 834600 113.327 -162.355 235.748 -230.717 4.71714 -178.72 13.0429 -154.115 99.3427 PRESSAVG: 834600 -99.9515 -20.4017 -63.3455 -20.4017 -136.587 14.7526 -63.3455 14.7526 -18.3441 GPRESSAVG: 834600 -100.847 -15.7005 -70.2571 -26.8519 -125.329 6.97231 -57.3026 16.5718 -17.4183 ENERGY: 834600 2837.5659 12409.4113 6537.6108 267.4412 -120982.8521 1547.5496 0.0000 0.0000 31790.1471 -65593.1261 309.5677 -65375.9615 -65371.3399 308.6808 44.1885 72.4622 459908.8281 -84.9610 -81.1984 PRESSURE: 834650 108.111 39.5531 -114.683 39.5531 -139.673 -265.456 -114.683 -265.456 -0.831526 GPRESSURE: 834650 162.619 84.1981 -39.8859 128.504 -88.5388 -220.449 -155.952 -111.392 -56.151 PRESSAVG: 834650 35.8757 5.50633 75.2561 5.50633 -221.777 -81.6393 75.2561 -81.6393 15.1635 GPRESSAVG: 834650 40.4125 -5.20389 62.2482 21.2952 -221.238 -74.8338 82.0401 -85.7161 6.2097 ENERGY: 834650 2799.4404 12412.8000 6596.5551 258.9651 -120731.4106 1255.5129 0.0000 0.0000 31796.7079 -65611.4291 309.6316 -65394.2812 -65389.3784 309.5542 -10.7978 5.9763 459656.3276 -56.9127 -58.2051 PRESSURE: 834700 -278.027 -142.824 -243.81 -142.824 -56.6507 -69.8332 -243.81 -69.8332 -8.2107 GPRESSURE: 834700 -144.75 -155.725 -221.353 -112.773 -72.9874 -95.1265 -166.704 -89.4731 -22.2298 PRESSAVG: 834700 28.3909 83.2186 7.47274 83.2186 -36.5848 44.8408 7.47274 44.8408 4.95326 GPRESSAVG: 834700 28.6383 95.1218 16.064 66.2843 -41.8619 36.3087 3.42616 40.4242 9.51641 ENERGY: 834700 2859.5708 12373.2423 6564.2356 253.9316 -121162.4091 1688.9450 0.0000 0.0000 31739.5474 -65682.9363 309.0750 -65466.7146 -65458.6894 309.2729 -114.2960 -79.9891 459193.0482 -1.0802 -1.2357 PRESSURE: 834750 140.295 -0.0242533 29.491 -0.0242533 -44.5639 -138.722 29.491 -138.722 82.4231 GPRESSURE: 834750 154.026 44.6507 -37.8028 31.3826 -58.6662 -124.032 43.6689 -21.5805 130.803 PRESSAVG: 834750 166.719 13.0617 -74.8188 13.0617 -35.1572 83.942 -74.8188 83.942 -44.4562 GPRESSAVG: 834750 157.289 11.5157 -65.9843 12.6067 -23.502 83.4805 -79.5104 85.5131 -43.0163 ENERGY: 834750 2821.4953 12457.6007 6601.3294 280.0323 -120947.0690 1556.0873 0.0000 0.0000 31639.2930 -65591.2308 308.0987 -65372.4047 -65376.5551 309.5750 59.3848 75.3878 460269.9808 29.0351 30.2570 PRESSURE: 834800 460.49 320.054 -145.587 320.054 -149.086 61.3225 -145.587 61.3225 367.465 GPRESSURE: 834800 435.561 290.395 -29.5564 195.642 -36.5908 40.3165 -48.2622 19.418 335.333 PRESSAVG: 834800 51.3032 -98.2088 157.547 -98.2088 -182.239 -45.6881 157.547 -45.6881 16.4779 GPRESSAVG: 834800 56.2302 -102.808 144.854 -93.0188 -187.367 -39.482 174.251 -45.11 17.9144 ENERGY: 834800 2832.1737 12381.0819 6587.9419 270.9279 -121117.3556 1724.4803 0.0000 0.0000 31695.0682 -65625.6817 308.6418 -65404.4300 -65417.0067 308.9905 226.2896 244.7679 459635.2732 -38.1525 -37.7408 PRESSURE: 834850 691.551 59.799 81.8695 59.799 482.415 -114.669 81.8695 -114.669 -244.969 GPRESSURE: 834850 722.812 13.7428 152.587 47.608 398.39 -47.7727 -14.016 -6.31876 -135.504 PRESSAVG: 834850 228.081 -29.8738 -74.2478 -29.8738 -7.15949 44.82 -74.2478 44.82 -4.04592 GPRESSAVG: 834850 224.578 -31.414 -60.9907 -43.0635 -3.17901 36.6104 -90.1977 40.3977 -2.5572 ENERGY: 834850 2806.8353 12299.6098 6601.6322 253.2480 -121336.4925 1708.7866 0.0000 0.0000 32101.1466 -65565.2340 312.5962 -65350.8719 -65338.3634 309.7807 309.6657 328.5660 459971.5624 72.2919 72.9471 PRESSURE: 834900 284.763 58.9851 -38.9338 58.9851 -10.8614 27.5289 -38.9338 27.5289 133.325 GPRESSURE: 834900 324.698 -105.646 43.5937 -60.597 19.095 127.594 -96.9913 2.777 170.166 PRESSAVG: 834900 153.748 -56.5962 -118.551 -56.5962 65.3765 -78.7398 -118.551 -78.7398 3.18589 GPRESSAVG: 834900 150.317 -62.8596 -128.458 -44.0388 60.7837 -74.2297 -103.013 -78.1948 5.06941 ENERGY: 834900 2856.5077 12332.4201 6538.3405 252.5191 -120782.9645 1551.4570 0.0000 0.0000 31727.0635 -65524.6567 308.9534 -65304.1570 -65314.5560 309.7688 135.7421 171.3195 461254.6387 74.1036 72.0567 PRESSURE: 834950 -306.799 49.5254 -191.175 49.5254 433.575 115.353 -191.175 115.353 -368.197 GPRESSURE: 834950 -146.057 -1.05522 -107.023 18.618 258.102 30.3124 -305.617 -46.5155 -284.157 PRESSAVG: 834950 2.41209 -57.943 -215.106 -57.943 -13.2774 -19.2157 -215.106 -19.2157 -83.0643 GPRESSAVG: 834950 0.54127 -65.4073 -218.509 -58.2003 -9.81326 -30.1158 -211.625 -14.8485 -89.2422 ENERGY: 834950 2813.1162 12264.0284 6638.4016 270.7377 -120768.9230 1517.4652 0.0000 0.0000 31835.0278 -65430.1461 310.0047 -65209.6430 -65218.0050 309.2031 -80.4736 -57.3710 460544.9841 -31.3099 -32.8381 WRITING COORDINATES TO DCD FILE AT STEP 835000 WRITING COORDINATES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 835000 301.244 -138.18 289.883 -138.18 88.0506 -49.5872 289.883 -49.5872 428.931 GPRESSURE: 835000 322.633 -18.3552 250.999 -97.7901 85.8591 -15.3127 322.541 102.494 527.917 PRESSAVG: 835000 44.4126 -97.7686 -46.811 -97.7686 -9.86099 -69.0094 -46.811 -69.0094 87.3192 GPRESSAVG: 835000 50.1075 -92.704 -47.0134 -97.9651 -17.5693 -59.317 -58.4825 -71.2051 82.7767 TIMING: 835000 CPU: 2394.28, 0.0288057/step Wall: 2394.28, 0.0288057/step, 1.33627 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: 835000 2820.5725 12348.6002 6520.3390 262.8154 -121000.6572 1698.4224 0.0000 0.0000 32002.1139 -65347.7938 311.6318 -65131.6513 -65123.5182 309.9395 272.7419 312.1364 459673.5336 40.6236 38.4383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 835000 PRESSURE: 835050 -73.8863 -280.856 -291.845 -280.856 22.3969 69.7842 -291.845 69.7842 -562.121 GPRESSURE: 835050 -73.7138 -391.053 -323.449 -183.147 17.4491 -163.026 -316.702 143.97 -478.361 PRESSAVG: 835050 128.438 -32.526 64.1818 -32.526 221.549 39.7124 64.1818 39.7124 -32.1801 GPRESSAVG: 835050 118.194 -30.189 75.3892 -34.668 231.317 32.4278 72.9953 43.4387 -36.2884 ENERGY: 835050 2862.9863 12345.1006 6482.7514 244.9324 -120625.2596 1387.3606 0.0000 0.0000 31989.6775 -65312.4510 311.5107 -65092.6530 -65093.8172 310.8206 -204.5368 -178.2085 460275.2771 105.9355 104.4077 PRESSURE: 835100 149.055 86.4603 -228.768 86.4603 68.7101 101.758 -228.768 101.758 207.393 GPRESSURE: 835100 199.239 5.55583 -201.062 102.721 15.6476 41.5934 -417.331 36.9059 239.573 PRESSAVG: 835100 26.3965 -127.232 -104.741 -127.232 -31.6126 159.534 -104.741 159.534 11.7403 GPRESSAVG: 835100 27.9164 -136.573 -102.275 -136.798 -48.4539 162.903 -108.395 146.475 21.1588 ENERGY: 835100 2892.5185 12372.9563 6608.6950 261.3001 -120476.9558 1310.3322 0.0000 0.0000 31920.0352 -65111.1185 310.8325 -64892.9018 -64890.9438 311.1574 141.7193 151.4867 460535.0391 2.1747 0.2071 PRESSURE: 835150 54.1377 -281.425 -17.5502 -281.425 -132.562 -352.164 -17.5502 -352.164 -630.268 GPRESSURE: 835150 43.3437 -189.372 -31.9744 -265.215 -136.65 -252.642 -103.259 -278.463 -513.87 PRESSAVG: 835150 -20.8748 -100.023 -51.3127 -100.023 -82.8155 24.3671 -51.3127 24.3671 -112.96 GPRESSAVG: 835150 -26.9247 -104.689 -58.8047 -87.7894 -72.2534 32.0884 -44.6824 30.1813 -114.18 ENERGY: 835150 2949.7435 12317.9933 6574.6738 276.8910 -120527.5615 1381.9376 0.0000 0.0000 31961.6864 -65064.6359 311.2381 -64846.3728 -64840.2174 311.6016 -236.2309 -202.3922 460174.1223 -72.2167 -71.1194 PRESSURE: 835200 -497.358 -467.383 159.269 -467.383 402.121 -8.6929 159.269 -8.6929 -259.227 GPRESSURE: 835200 -459.906 -336.543 181.866 -465.983 379.331 32.0343 16.4653 -98.5492 -208.321 PRESSAVG: 835200 -64.0016 -35.4501 -84.1388 -35.4501 88.9309 24.4969 -84.1388 24.4969 -8.58103 GPRESSAVG: 835200 -64.9986 -25.4751 -75.4749 -47.8451 76.7997 12.9991 -87.1723 19.5417 5.28992 ENERGY: 835200 2875.8107 12373.5686 6567.2634 271.3885 -120274.4774 1137.7922 0.0000 0.0000 31903.1388 -65145.5152 310.6680 -64928.9108 -64916.9649 310.4848 -118.1546 -96.2988 460428.5902 5.4494 5.6970 PRESSURE: 835250 -387.631 -242.424 232.149 -242.424 -560.968 85.9199 232.149 85.9199 -16.5514 GPRESSURE: 835250 -334.75 -209.999 264.793 -242.619 -531.114 124.195 70.4573 108.345 -38.4944 PRESSAVG: 835250 -243.415 -12.9173 32.952 -12.9173 -71.0576 88.9418 32.952 88.9418 -42.1022 GPRESSAVG: 835250 -239.342 -14.3388 30.2803 -4.67509 -72.9428 93.3352 35.3108 91.0354 -44.3066 ENERGY: 835250 2885.9117 12392.8287 6551.0192 257.0403 -120400.2942 1152.2122 0.0000 0.0000 31996.8364 -65164.4455 311.5804 -64942.5272 -64950.7611 310.5997 -321.7170 -301.4528 459143.7525 -118.8582 -118.8639 PRESSURE: 835300 -398.359 -0.741517 -122.562 -0.741517 -113.354 232.492 -122.562 232.492 289.285 GPRESSURE: 835300 -354.302 -16.0498 -148.811 -42.1559 -149.164 207.564 -87.6123 -80.401 376.348 PRESSAVG: 835300 -64.3296 -79.8562 111.648 -79.8562 -140.224 59.4839 111.648 59.4839 -5.0316 GPRESSAVG: 835300 -64.6614 -76.8077 101.35 -90.5375 -134.688 59.7341 103.81 60.3356 -4.36201 ENERGY: 835300 2834.8070 12446.2278 6639.6831 270.9038 -120626.4499 1288.3704 0.0000 0.0000 31865.6120 -65280.8459 310.3026 -65060.0882 -65062.0289 310.5432 -74.1427 -42.3725 459564.7050 -69.8616 -67.9038 PRESSURE: 835350 171.13 75.5216 154.922 75.5216 -25.7576 72.1858 154.922 72.1858 -294.402 GPRESSURE: 835350 65.0918 128.213 210.471 194.482 77.1223 73.899 159.118 77.1868 -223.337 PRESSAVG: 835350 -5.40142 93.5739 -67.4904 93.5739 27.0692 64.0301 -67.4904 64.0301 -48.691 GPRESSAVG: 835350 -3.09204 91.1598 -59.8875 103.981 15.7904 64.668 -64.4239 54.5574 -41.4098 ENERGY: 835350 2879.9249 12285.0421 6544.2205 272.5736 -120697.6909 1368.9710 0.0000 0.0000 32107.6585 -65239.3003 312.6596 -65021.9835 -65013.3213 310.4354 -49.6767 -27.0408 459657.2399 -9.0078 -9.5705 PRESSURE: 835400 604.695 49.1119 -4.30885 49.1119 121.351 28.3381 -4.30885 28.3381 292.693 GPRESSURE: 835400 582.754 3.15104 -88.8785 205.823 294.805 -54.6985 -17.3242 -113.082 233.766 PRESSAVG: 835400 0.639496 -61.1849 -69.5643 -61.1849 65.8371 106.021 -69.5643 106.021 28.2556 GPRESSAVG: 835400 0.170226 -48.557 -71.5069 -64.2209 78.9198 105.013 -70.9268 114.237 25.647 ENERGY: 835400 2886.2377 12376.0494 6559.5148 262.2292 -120646.6914 1346.4124 0.0000 0.0000 31919.1438 -65297.1041 310.8238 -65076.3876 -65077.5105 310.9103 339.5795 370.4416 458376.6134 31.5774 34.9123 PRESSURE: 835450 -124.207 128.162 67.263 128.162 -219.589 -289.704 67.263 -289.704 440.682 GPRESSURE: 835450 -144.764 107.638 101.043 -114.673 -265.976 -243.353 119.301 -315.6 556.163 PRESSAVG: 835450 -49.0036 26.1172 -134.052 26.1172 196.58 -5.26593 -134.052 -5.26593 -24.0623 GPRESSAVG: 835450 -50.8313 18.6718 -125.919 19.0924 189.245 -14.3309 -140.689 -1.3223 -18.8177 ENERGY: 835450 2840.6891 12658.3024 6561.3722 267.2915 -121038.5257 1482.7834 0.0000 0.0000 31863.8783 -65364.2087 310.2857 -65141.1702 -65151.7061 310.3385 32.2954 48.4744 457453.4643 41.1715 39.8654 PRESSURE: 835500 122.637 -55.0513 -197.358 -55.0513 -15.4047 -4.88189 -197.358 -4.88189 -58.8271 GPRESSURE: 835500 91.3912 40.6303 -253.924 -15.2997 49.315 43.576 -227.106 -63.3971 -27.5873 PRESSAVG: 835500 2.27502 -63.9347 -81.5348 -63.9347 4.50867 50.332 -81.5348 50.332 82.6227 GPRESSAVG: 835500 -3.5899 -63.4252 -84.658 -72.0509 9.31573 56.2778 -78.2787 53.3094 86.6439 TIMING: 835500 CPU: 2408.59, 0.0286213/step Wall: 2408.59, 0.0286213/step, 1.32373 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: 835500 2869.7586 12472.0767 6648.0242 279.9717 -120853.1563 1372.8639 0.0000 0.0000 31853.2889 -65357.1723 310.1826 -65135.5635 -65139.2992 310.6788 16.1352 37.7063 458176.4714 29.8021 30.7899 PRESSURE: 835550 164.85 229.838 -34.4083 229.838 177.065 87.0311 -34.4083 87.0311 131.155 GPRESSURE: 835550 220.442 262.091 -183.123 379.179 290.21 9.65351 72.5699 -34.9674 28.9153 PRESSAVG: 835550 -34.5213 -28.643 -40.4049 -28.643 -54.8876 11.999 -40.4049 11.999 -16.9641 GPRESSAVG: 835550 -30.8342 -44.8113 -53.611 -6.62368 -49.9409 10.8473 -43.986 10.5707 -22.0707 ENERGY: 835550 2921.0329 12411.9184 6580.0752 291.7494 -121034.3293 1460.6062 0.0000 0.0000 31957.9281 -65411.0191 311.2015 -65189.7124 -65191.3607 310.4600 157.6900 179.8555 457979.4223 -35.4577 -34.2820 PRESSURE: 835600 -65.5753 -117.332 130.886 -117.332 253.95 -237.648 130.886 -237.648 -299.549 GPRESSURE: 835600 61.4593 -30.6259 77.861 -69.1207 162.716 -280.336 334.738 -256.457 -240.868 PRESSAVG: 835600 96.4169 107.396 38.1422 107.396 95.8163 -8.3945 38.1422 -8.3945 158.323 GPRESSAVG: 835600 100.637 121.816 52.736 92.1641 101.333 -25.3359 47.9533 -0.154346 153.45 ENERGY: 835600 2921.1611 12468.8262 6627.1873 247.1114 -120936.2927 1479.4406 0.0000 0.0000 31710.6441 -65481.9220 308.7935 -65255.7284 -65275.4928 309.7065 -37.0579 -5.5642 458577.9768 116.8521 118.4736 PRESSURE: 835650 -50.0655 120.87 -341.031 120.87 294.313 -76.6351 -341.031 -76.6351 -359.574 GPRESSURE: 835650 -109.129 54.8529 -172.188 124.439 293.413 -62.7243 -291.942 89.5932 -256.498 PRESSAVG: 835650 19.2991 -11.3301 -68.1474 -11.3301 94.4246 48.2738 -68.1474 48.2738 68.8957 GPRESSAVG: 835650 15.9493 -22.4983 -56.8869 -2.39742 88.5774 61.5975 -75.5397 46.3221 72.6143 ENERGY: 835650 2889.9239 12241.1910 6515.1508 269.2563 -120562.3313 1254.4082 0.0000 0.0000 31928.3016 -65464.0996 310.9130 -65242.6769 -65247.6795 309.8616 -38.4420 -24.0714 459476.8976 60.8731 59.0470 PRESSURE: 835700 73.6607 -253.75 151.461 -253.75 -158.776 108.782 151.461 108.782 -131.187 GPRESSURE: 835700 89.7444 -189.506 167.814 -207.799 -119.837 83.9535 214.363 146.263 -59.5422 PRESSAVG: 835700 -16.3635 -27.6174 67.2102 -27.6174 -37.5602 25.7493 67.2102 25.7493 -28.4844 GPRESSAVG: 835700 -11.9827 -36.7019 58.7273 -30.1211 -31.8722 20.5186 71.0733 20.6902 -36.0478 ENERGY: 835700 2851.8797 12369.6857 6568.8938 267.2660 -120764.4797 1311.2539 0.0000 0.0000 31858.2244 -65537.2761 310.2306 -65316.8109 -65315.4182 309.6110 -72.1008 -29.8782 459134.0733 -27.4694 -26.6342 PRESSURE: 835750 -7.15708 -219.045 177.783 -219.045 256.031 -72.7007 177.783 -72.7007 -159.436 GPRESSURE: 835750 24.8388 -213.479 72.9927 -240.788 247.092 -189.127 331.02 -59.5175 -113.425 PRESSAVG: 835750 -7.98105 -10.3871 -38.8858 -10.3871 -47.0507 29.2404 -38.8858 29.2404 -10.5899 GPRESSAVG: 835750 -13.3553 -3.63491 -38.5683 -9.46743 -54.5286 28.9266 -40.5702 27.2314 -2.06808 ENERGY: 835750 2873.2113 12464.7261 6588.3893 268.2529 -120882.5262 1430.0228 0.0000 0.0000 31779.9927 -65477.9311 309.4688 -65254.9794 -65266.3296 309.2255 29.8126 52.8354 459163.9983 -21.8739 -23.3173 PRESSURE: 835800 164.565 27.6675 -192.256 27.6675 -705.036 114.672 -192.256 114.672 271.05 GPRESSURE: 835800 209.797 122.345 -155.741 -47.383 -699.968 65.0123 -184.31 -51.4937 284.53 PRESSAVG: 835800 -35.7813 47.8127 44.7247 47.8127 78.6546 79.1435 44.7247 79.1435 29.2772 GPRESSAVG: 835800 -33.979 47.7373 49.4614 44.5979 78.3253 84.25 42.3154 79.0627 27.5123 ENERGY: 835800 2874.0828 12481.2880 6555.1506 240.8948 -120664.5716 1237.4832 0.0000 0.0000 31887.9504 -65387.7217 310.5201 -65169.3069 -65162.5680 311.1473 -89.8069 -68.5468 459043.5482 24.0502 23.9529 PRESSURE: 835850 280.173 342.995 -45.9468 342.995 -54.3584 -275.853 -45.9468 -275.853 50.4626 GPRESSURE: 835850 257.342 260.225 -117.195 241.735 90.6262 -195.486 -258.205 -271.362 7.91838 PRESSAVG: 835850 12.1847 -11.4955 18.5769 -11.4955 -36.0333 -25.558 18.5769 -25.558 -4.36897 GPRESSAVG: 835850 8.96793 2.49427 2.64378 -12.5378 -39.8045 -19.0001 11.5769 -33.3801 -0.708591 ENERGY: 835850 2833.5618 12312.0577 6552.3738 286.1901 -120910.5133 1480.1522 0.0000 0.0000 32011.6228 -65434.5549 311.7244 -65215.0768 -65210.7154 310.8925 92.0926 118.6289 458378.4268 -9.4059 -10.5150 PRESSURE: 835900 -82.2897 -190.908 363.918 -190.908 185.908 98.876 363.918 98.876 -363.969 GPRESSURE: 835900 -39.6998 -84.5411 417.423 -93.6105 129.164 144.745 301.52 3.14128 -251.918 PRESSAVG: 835900 60.4678 87.8148 78.1074 87.8148 83.4477 46.1992 78.1074 46.1992 -118.253 GPRESSAVG: 835900 64.0605 70.2047 80.9583 91.0902 83.136 45.2482 83.6985 48.4988 -119.536 ENERGY: 835900 2911.8145 12346.3052 6531.9678 306.9337 -120922.3975 1554.3394 0.0000 0.0000 31791.2885 -65479.7485 309.5788 -65258.9697 -65261.6078 310.5436 -86.7837 -54.1512 459003.1868 8.5540 9.2203 PRESSURE: 835950 -166.014 89.6997 401.044 89.6997 -420.582 -95.9341 401.044 -95.9341 149.319 GPRESSURE: 835950 -204.361 29.515 548.396 332.52 -310.791 -97.53 330.536 -238.558 156.526 PRESSAVG: 835950 -170.056 -76.7985 46.3692 -76.7985 -162.355 -21.9697 46.3692 -21.9697 42.8443 GPRESSAVG: 835950 -175.054 -72.6735 54.4229 -81.1618 -160.737 -19.6136 46.3983 -19.4103 46.673 ENERGY: 835950 2908.3930 12406.9504 6577.1102 260.2086 -120772.1859 1188.2051 0.0000 0.0000 31770.4027 -65660.9159 309.3754 -65442.4180 -65438.1630 309.6353 -145.7589 -119.5423 458651.6820 -96.5222 -96.3728 WRITING COORDINATES TO DCD FILE AT STEP 836000 WRITING COORDINATES TO RESTART FILE AT STEP 836000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 836000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 836000 -120.622 60.2187 -67.7982 60.2187 -47.839 -7.92328 -67.7982 -7.92328 281.805 GPRESSURE: 836000 -97.7733 46.7311 -127.276 -8.24244 -12.604 4.18222 -69.5661 -23.2402 345.676 PRESSAVG: 836000 -15.7496 41.6328 -87.1353 41.6328 -125.922 20.7787 -87.1353 20.7787 40.5563 GPRESSAVG: 836000 -11.0571 39.5263 -87.3415 47.213 -128.919 20.156 -92.4695 17.4584 38.7872 TIMING: 836000 CPU: 2422.96, 0.0287371/step Wall: 2422.96, 0.0287371/step, 1.3251 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: 836000 2840.1024 12435.1588 6560.8220 276.5502 -121078.5479 1481.7800 0.0000 0.0000 31801.3413 -65682.7932 309.6767 -65464.4465 -65458.0101 309.2893 37.7814 78.4328 457993.6534 -33.7052 -33.7297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 836000 PRESSURE: 836050 -56.763 16.202 -311.403 16.202 -76.7818 -247.303 -311.403 -247.303 196.533 GPRESSURE: 836050 -42.0827 88.9985 -214.882 55.2635 30.7629 -310.526 -232.038 -163.971 132.38 PRESSAVG: 836050 -59.286 75.5123 -95.4916 75.5123 208.989 40.9422 -95.4916 40.9422 -24.8871 GPRESSAVG: 836050 -58.8669 79.6389 -98.9578 64.5118 205.349 25.7367 -101.734 56.956 -25.2328 ENERGY: 836050 2809.2458 12256.2264 6565.6139 240.8527 -120897.0118 1463.5682 0.0000 0.0000 31838.4896 -65723.0151 310.0384 -65504.7638 -65500.9980 309.1664 20.9961 40.3535 459180.3823 41.6053 40.4164 PRESSURE: 836100 -418.593 -193.387 54.4654 -193.387 -8.18978 339.76 54.4654 339.76 -538.821 GPRESSURE: 836100 -420.478 -154.506 81.1748 -90.1923 17.1216 194.173 23.1735 303.014 -454 PRESSAVG: 836100 -33.852 -57.7021 68.3815 -57.7021 -26.7425 51.0045 68.3815 51.0045 -27.0425 GPRESSAVG: 836100 -35.3161 -56.9116 65.3626 -61.0004 -28.2653 56.0096 81.3618 50.7197 -22.5943 ENERGY: 836100 2928.7906 12291.3585 6579.3308 260.3724 -120764.8496 1322.8433 0.0000 0.0000 31703.0974 -65679.0565 308.7200 -65460.2994 -65456.9535 308.4135 -321.8679 -285.7856 459261.1983 -29.2123 -28.7252 PRESSURE: 836150 130.941 -193.4 -27.6531 -193.4 68.4962 129.64 -27.6531 129.64 53.3866 GPRESSURE: 836150 230.515 72.0539 -117.058 -93.2322 69.7151 81.773 -39.761 271.255 -6.50677 PRESSAVG: 836150 -5.40328 27.911 -123.421 27.911 187.402 -46.6932 -123.421 -46.6932 -21.6575 GPRESSAVG: 836150 -13.373 17.1174 -135.921 50.1209 189.698 -54.8119 -125.218 -47.7014 -17.5929 ENERGY: 836150 2887.6366 12353.8168 6511.6365 267.5718 -120643.6959 1224.6005 0.0000 0.0000 31713.3132 -65685.1206 308.8195 -65465.3311 -65469.8557 308.0622 84.2745 97.9076 459534.1447 53.4471 52.9106 PRESSURE: 836200 235.314 188.451 -408.499 188.451 154.973 -132.479 -408.499 -132.479 -5.67425 GPRESSURE: 836200 372.364 139.186 -416.272 43.8995 72.9965 -36.9011 -314.696 -84.4744 18.9471 PRESSAVG: 836200 248.122 67.6681 -13.6193 67.6681 -5.23726 1.20542 -13.6193 1.20543 16.9651 GPRESSAVG: 836200 252.127 70.3078 -1.3614 46.8494 -16.0358 5.83128 -23.2235 2.49312 14.1108 ENERGY: 836200 2797.6089 12386.7555 6567.1888 271.9884 -121052.1779 1673.4182 0.0000 0.0000 31683.7030 -65671.5152 308.5312 -65451.2900 -65454.4997 308.5782 128.2042 154.7693 459087.7504 86.6165 83.4007 PRESSURE: 836250 66.6595 -64.8144 -80.4501 -64.8144 -439.022 -22.9829 -80.4501 -22.9829 -134 GPRESSURE: 836250 13.6635 -65.7831 -88.6715 -0.591135 -323.677 -89.512 -83.4078 39.925 -114.497 PRESSAVG: 836250 -44.4457 -3.86799 -56.9165 -3.86799 40.3519 16.9135 -56.9165 16.9135 59.4707 GPRESSAVG: 836250 -46.1592 -7.512 -58.2042 12.166 43.7327 15.966 -52.2429 12.295 60.1429 ENERGY: 836250 2813.0930 12402.5992 6580.0295 247.3795 -120746.6712 1311.6858 0.0000 0.0000 31702.1507 -65689.7333 308.7108 -65473.0190 -65461.0674 308.4082 -168.7875 -141.5038 459371.5875 18.4590 19.2388 PRESSURE: 836300 -558.409 285.236 59.7431 285.236 321.057 32.3408 59.7431 32.3408 -354.427 GPRESSURE: 836300 -497.749 237.698 42.5066 192.996 421.276 70.4257 -16.2472 117.49 -460.622 PRESSAVG: 836300 -2.33787 2.95441 -49.0043 2.95441 -33.7053 -21.5231 -49.0043 -21.5231 8.39088 GPRESSAVG: 836300 -13.5882 7.99039 -54.0907 -11.4976 -20.2654 -3.34172 -48.4248 -20.8809 5.76791 ENERGY: 836300 2848.7598 12444.2468 6525.4851 267.0501 -120816.1180 1351.3491 0.0000 0.0000 31720.5273 -65658.6999 308.8897 -65438.5850 -65439.1309 309.1704 -197.2598 -179.0315 459261.9155 -9.2174 -9.3619 PRESSURE: 836350 13.929 166.311 22.7421 166.311 -411.676 189.164 22.7421 189.164 -19.556 GPRESSURE: 836350 99.793 216.657 29.6492 194.202 -474.821 111.366 114.36 215.895 -7.8788 PRESSAVG: 836350 -96.5102 -39.1951 -17.0085 -39.1951 95.973 88.471 -17.0085 88.471 43.9321 GPRESSAVG: 836350 -89.5139 -34.1859 -14.2184 -33.8037 87.2921 74.1597 -28.2262 90.5909 46.3121 ENERGY: 836350 2889.0042 12457.0862 6509.3270 239.3490 -120677.0243 1363.2186 0.0000 0.0000 31611.8551 -65607.1843 307.8315 -65386.2485 -65390.1864 308.8874 -139.1009 -127.6356 459052.0491 14.4650 14.6968 LDB: TIME 2441.32 LOAD: AVG 2.65776 MAX 2.81249 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.810856 LDB: TIME 2441.32 LOAD: AVG 2.65776 MAX 2.70951 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.810856 PRESSURE: 836400 161.783 133.135 -166.56 133.135 78.4261 -90.6674 -166.56 -90.6674 339.003 GPRESSURE: 836400 119.676 261.515 -76.6364 138.872 158.387 -107.961 -98.7962 35.7517 326.197 PRESSAVG: 836400 85.6285 87.025 -45.4257 87.025 -14.5395 76.6691 -45.4257 76.6691 -48.16 GPRESSAVG: 836400 85.0736 93.8361 -36.1827 85.4535 -15.94 79.6905 -44.1569 78.4557 -54.9345 ENERGY: 836400 2868.3208 12534.6009 6500.1715 259.3738 -120946.6027 1471.0740 0.0000 0.0000 31888.5022 -65424.5596 310.5255 -65200.4546 -65213.9930 309.3355 193.0704 201.4201 458979.2401 7.6430 4.7330 PRESSURE: 836450 -2.51979 -57.6173 61.6011 -57.6173 -353.762 -178.514 61.6011 -178.514 205.682 GPRESSURE: 836450 -34.5342 72.5341 -8.19093 -56.8059 -306.98 -156.957 -8.90149 69.2015 320.025 PRESSAVG: 836450 -37.0995 29.8894 13.6058 29.8894 97.2123 -59.3566 13.6058 -59.3566 -83.523 GPRESSAVG: 836450 -48.0251 19.3352 -3.03382 31.5672 103.938 -65.3181 23.7718 -52.3892 -71.9359 ENERGY: 836450 2855.9716 12486.9209 6526.2296 269.4916 -120875.6642 1448.6726 0.0000 0.0000 31966.6941 -65321.6838 311.2869 -65098.1668 -65100.8881 310.4099 -50.2002 -7.1628 458763.2304 -7.8034 -5.3411 PRESSURE: 836500 163.289 -314.591 -189.291 -314.591 265.631 -163.387 -189.291 -163.387 -123.964 GPRESSURE: 836500 330.817 -371.836 -270.605 -347.744 296.837 -136.411 -284.279 -154.493 -251.943 PRESSAVG: 836500 32.7547 76.8982 -46.9764 76.8982 117.637 119.607 -46.9764 119.607 20.2554 GPRESSAVG: 836500 49.1314 67.6475 -50.8397 75.3508 110.384 135.225 -59.9513 113.735 16.0519 TIMING: 836500 CPU: 2437.49, 0.0290498/step Wall: 2437.49, 0.0290498/step, 1.33548 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: 836500 2902.3702 12574.7897 6488.6283 245.3149 -121126.7134 1533.2507 0.0000 0.0000 31937.8481 -65444.5116 311.0060 -65218.2333 -65232.0660 310.9522 101.6520 125.2372 458741.9539 56.8825 58.5224 PRESSURE: 836550 -61.3175 37.3129 -38.8419 37.3129 -188.484 -27.4573 -38.8419 -27.4573 -293.241 GPRESSURE: 836550 -201.83 89.5586 -31.4509 6.05178 -181.163 -116.407 153.108 -114.2 -141.263 PRESSAVG: 836550 128.411 45.6338 56.3407 45.6338 7.14028 -2.15628 56.3407 -2.15628 128.694 GPRESSAVG: 836550 117.041 51.9654 68.3643 46.7102 2.84855 -3.30605 66.4355 0.913623 137.362 ENERGY: 836550 2983.0485 12477.1089 6532.1514 274.8490 -120925.1963 1454.4741 0.0000 0.0000 31833.6133 -65369.9511 309.9910 -65141.7101 -65163.8025 310.9831 -181.0142 -174.7521 459498.2039 88.0821 85.7505 PRESSURE: 836600 -201.919 -292.846 151.763 -292.846 -60.1444 162.507 151.763 162.507 44.0729 GPRESSURE: 836600 -199.099 -99.9174 93.5152 -383.092 65.0839 285.374 38.8181 60.1279 -14.5071 PRESSAVG: 836600 18.8469 -52.4734 14.5124 -52.4734 -68.9943 35.1546 14.5124 35.1546 -38.9708 GPRESSAVG: 836600 25.5997 -38.6022 1.4514 -55.9387 -63.6777 33.0594 13.0779 39.112 -48.352 ENERGY: 836600 2892.0798 12461.6937 6579.3989 270.9063 -120563.5322 1215.1681 0.0000 0.0000 31780.3776 -65363.9078 309.4726 -65141.1881 -65140.1526 310.4647 -72.6637 -49.5073 459487.1983 -29.7061 -28.8100 PRESSURE: 836650 201.851 -9.13282 51.6671 -9.13282 -338.026 72.6603 51.6671 72.6603 -250.682 GPRESSURE: 836650 237.761 -74.8828 -102.208 11.7022 -289.89 51.3227 112.038 87.8766 -194.152 PRESSAVG: 836650 48.8508 88.8389 109.512 88.8389 -89.6546 -3.60337 109.512 -3.60337 -61.906 GPRESSAVG: 836650 48.5737 74.4016 103.419 107.794 -86.5738 -5.20964 112.322 -12.2156 -61.9284 ENERGY: 836650 2945.8358 12501.5122 6610.0884 290.3835 -121091.7765 1386.3639 0.0000 0.0000 32051.4397 -65306.1530 312.1121 -65087.5399 -65071.6580 311.2578 -128.9525 -82.0935 458544.0564 -34.2366 -33.3095 PRESSURE: 836700 -379.443 383.236 -311.308 383.236 -10.7999 271.665 -311.308 271.665 -276.565 GPRESSURE: 836700 -335.218 158.235 -132.143 417.528 -55.2677 328.595 -168.876 262.21 -213.69 PRESSAVG: 836700 -63.8621 53.0263 6.82641 53.0263 79.7281 14.5726 6.82641 14.5726 75.1831 GPRESSAVG: 836700 -66.44 57.7696 16.1601 42.8976 75.6161 15.8449 4.05686 16.7033 80.0576 ENERGY: 836700 2953.8327 12573.5224 6554.3306 278.3894 -120733.0102 1182.5893 0.0000 0.0000 31832.6489 -65357.6969 309.9816 -65132.0411 -65141.3684 311.1068 -222.2691 -201.3920 458277.8383 30.3497 29.7446 PRESSURE: 836750 188.886 24.9293 33.4288 24.9293 -318.375 137.909 33.4288 137.909 279.891 GPRESSURE: 836750 227.91 50.5505 91.1291 126.122 -263.727 -4.01814 90.3502 267.852 256.449 PRESSAVG: 836750 26.9226 56.8615 44.7464 56.8615 -169.159 20.8905 44.7464 20.8905 32.9456 GPRESSAVG: 836750 27.6817 48.6151 45.2987 59.7011 -167.289 17.5913 51.6977 24.2507 31.3399 ENERGY: 836750 2865.8897 12476.3593 6542.6364 276.2086 -121047.4327 1414.5240 0.0000 0.0000 32047.1676 -65424.6470 312.0705 -65200.1972 -65206.9751 311.0583 50.1338 73.5443 458680.0869 -36.4302 -36.0891 PRESSURE: 836800 -334.198 -106 32.8209 -106 489.057 169.252 32.8209 169.252 141.722 GPRESSURE: 836800 -149.49 -45.9349 -31.4541 -132.021 496.005 121.845 -46.1935 235.862 13.1116 PRESSAVG: 836800 -25.6236 -66.8297 42.5374 -66.8297 124.315 67.8458 42.5374 67.8458 -40.9946 GPRESSAVG: 836800 -22.91 -80.7677 38.7083 -56.2952 119.864 63.2268 36.8738 69.0195 -41.6703 ENERGY: 836800 2907.2221 12469.7455 6562.8518 282.0286 -121005.5287 1603.6893 0.0000 0.0000 31872.4147 -65307.5767 310.3688 -65082.6604 -65091.9224 311.5525 98.8604 119.8756 459133.2626 19.2323 18.4280 PRESSURE: 836850 -341.167 160.928 -164.948 160.928 -1.21643 -98.7217 -164.948 -98.7217 -380.501 GPRESSURE: 836850 -354.601 114.465 -42.4593 136.185 42.0642 -153.276 -160.418 -52.5737 -344.036 PRESSAVG: 836850 38.2426 -87.203 48.482 -87.203 151.384 95.9928 48.482 95.9928 -99.0697 GPRESSAVG: 836850 38.5539 -74.502 56.1247 -103.983 146.982 104.427 44.7784 89.3752 -98.7371 ENERGY: 836850 2974.8136 12393.7926 6549.3663 263.0400 -120793.7636 1326.5488 0.0000 0.0000 31900.9480 -65385.2543 310.6467 -65162.5290 -65161.2962 311.2082 -240.9614 -218.8577 459534.4470 30.1857 28.9328 PRESSURE: 836900 -238.738 35.5212 -177.283 35.5212 30.423 -187.487 -177.283 -187.487 -40.1414 GPRESSURE: 836900 -342.271 152.143 -185.691 87.9451 120.792 -135.357 -102.293 -260.665 42.7731 PRESSAVG: 836900 -16.784 22.0033 -126.187 22.0033 62.5069 29.84 -126.187 29.84 76.2134 GPRESSAVG: 836900 -23.124 22.9292 -136.191 18.9568 64.6119 22.0093 -118.522 36.5753 84.2126 ENERGY: 836900 2868.9671 12440.0267 6538.4132 264.9328 -121056.5282 1584.2834 0.0000 0.0000 31889.0127 -65470.8923 310.5304 -65249.7736 -65244.2155 310.5619 -82.8187 -59.5687 459363.7794 40.6454 41.9001 PRESSURE: 836950 -16.4954 -17.5918 17.3796 -17.5918 343.86 -50.4152 17.3796 -50.4152 487.283 GPRESSURE: 836950 -30.6952 3.65949 57.4197 125.122 478.13 -144.823 -155.78 -34.0014 477.139 PRESSAVG: 836950 -4.6322 85.3831 124.997 85.3831 32.2935 21.214 124.997 21.214 52.5271 GPRESSAVG: 836950 -3.40383 79.4456 133.286 96.6741 41.8521 18.6125 120.225 25.2494 42.1387 ENERGY: 836950 2865.6282 12484.3318 6517.1051 239.5222 -121025.2174 1596.4062 0.0000 0.0000 31879.2881 -65442.9358 310.4357 -65218.2189 -65228.5312 310.6292 271.5493 308.1912 459616.9882 26.7295 26.8624 PRESSURE: 837000 -346.444 -4.14843 93.4846 -4.14843 6.4822 314.503 93.4846 314.503 -175.48 GPRESSURE: 837000 -350.488 -14.0646 204.933 -41.4786 -44.0887 313.725 -79.1546 339.861 -49.9729 PRESSAVG: 837000 -79.8483 25.5436 77.2963 25.5436 160.275 59.9406 77.2963 59.9406 -33.131 GPRESSAVG: 837000 -79.5345 24.4464 71.2029 18.4922 160.493 53.8692 81.1024 60.6596 -35.5103 TIMING: 837000 CPU: 2452.04, 0.0291068/step Wall: 2452.04, 0.0291068/step, 1.33406 hours remaining, 81635 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 837000 2872.2587 12473.2415 6556.9007 250.6195 -120869.2778 1425.6238 0.0000 0.0000 31936.9147 -65353.7188 310.9969 -65133.3630 -65131.2601 309.6546 -171.8139 -148.1833 460404.2457 15.7652 15.1493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 837000 WRITING COORDINATES TO DCD FILE AT STEP 837000 WRITING COORDINATES TO RESTART FILE AT STEP 837000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 837000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 837050 7.34671 339.938 -253.886 339.938 68.9365 173.231 -253.886 173.231 -312.959 GPRESSURE: 837050 -76.49 239.909 -83.6518 427.128 102.308 127.708 -348.952 225.355 -196.877 PRESSAVG: 837050 114.866 86.338 79.2645 86.338 98.3941 105.934 79.2645 105.934 57.1424 GPRESSAVG: 837050 107.713 87.2392 79.2269 88.4549 92.9249 115.049 66.2285 98.6112 71.0695 ENERGY: 837050 2924.5539 12565.5200 6541.5881 264.3483 -120955.0415 1562.6382 0.0000 0.0000 31798.8050 -65297.5880 309.6520 -65070.0598 -65092.0375 310.7941 -78.8921 -57.0194 459925.9464 90.1341 90.5691 PRESSURE: 837100 43.6922 118.24 96.3417 118.24 53.862 370.028 96.3417 370.028 123.908 GPRESSURE: 837100 76.334 202.566 189.61 126.162 104.441 298.38 120.643 303.11 89.0379 PRESSAVG: 837100 12.4784 120.233 12.5388 120.233 128.879 181.778 12.5388 181.778 32.4954 GPRESSAVG: 837100 8.50441 124.393 12.2507 108.215 136.755 175.66 7.73189 167.241 30.6409 ENERGY: 837100 2944.5430 12627.0272 6502.4737 269.8927 -120847.7301 1433.1067 0.0000 0.0000 31813.0338 -65257.6530 309.7906 -65033.9855 -65038.0466 310.0909 73.8207 89.9376 460162.0999 57.9510 58.6333 PRESSURE: 837150 20.3875 166.247 291.617 166.247 -349.968 -43.5189 291.617 -43.5189 86.707 GPRESSURE: 837150 72.5203 167.133 143.671 101.745 -339.201 -109.957 143.272 227.438 120.151 PRESSAVG: 837150 38.9798 104.629 -74.0706 104.629 -223.632 248.658 -74.0706 248.658 22.5668 GPRESSAVG: 837150 49.9243 94.2806 -75.7753 115.614 -227.532 242.698 -74.3214 262.74 22.6981 ENERGY: 837150 2975.0507 12514.0085 6549.1508 252.8343 -120871.4322 1537.8720 0.0000 0.0000 31796.1212 -65246.3947 309.6259 -65018.3445 -65036.9656 311.1055 -80.9580 -48.8432 459813.9412 -54.0285 -51.6366 PRESSURE: 837200 -235.044 -85.9628 -25.5432 -85.9628 63.8486 -54.4237 -25.5432 -54.4237 -101.57 GPRESSURE: 837200 -119.022 -191.4 55.2244 -69.8487 32.8027 -102.639 -16.4725 142.901 -166.537 PRESSAVG: 837200 173.381 34.7426 -9.20866 34.7426 129.091 67.8086 -9.20866 67.8086 123.969 GPRESSAVG: 837200 181.908 36.7828 -16.1331 26.2033 125.955 84.2165 -16.672 63.8529 111.948 ENERGY: 837200 2899.8457 12450.9457 6474.3438 256.9544 -121039.4248 1630.5131 0.0000 0.0000 32099.5136 -65227.3086 312.5803 -65006.8448 -64999.1149 310.8120 -90.9219 -84.2519 459773.6736 142.1470 139.9372 PRESSURE: 837250 -69.6943 28.739 144.535 28.739 -157.057 8.92831 144.535 8.92831 -436.095 GPRESSURE: 837250 -30.2015 114.403 250.746 -91.7385 -110.32 109.315 262.599 19.1226 -409.249 PRESSAVG: 837250 -30.2119 39.5022 94.4458 39.5022 -28.896 -4.09524 94.4458 -4.09524 41.5275 GPRESSAVG: 837250 -34.6382 45.1201 98.4969 35.7711 -25.5369 -3.27168 112.535 1.15419 44.9081 ENERGY: 837250 2998.1487 12566.6977 6461.6503 257.2385 -120649.8770 1285.9421 0.0000 0.0000 31806.2562 -65273.9435 309.7246 -65049.3815 -65057.7579 310.8092 -220.9489 -183.2569 459846.2035 -5.8601 -5.0890 PRESSURE: 837300 42.8581 -26.6678 -316.515 -26.6678 -75.4983 -32.9949 -316.515 -32.9949 -0.442716 GPRESSURE: 837300 8.34433 27.2798 -335.832 -127.669 24.0731 -178.706 -258.207 49.8533 47.1167 PRESSAVG: 837300 117.686 7.78362 -146.87 7.78362 52.7263 122.709 -146.87 122.709 -61.9583 GPRESSAVG: 837300 125.59 3.31812 -145.266 12.7031 54.0634 118.077 -155.71 118.772 -65.954 ENERGY: 837300 2832.8639 12607.8337 6540.1518 261.5076 -120865.3568 1347.5197 0.0000 0.0000 31953.3252 -65322.1549 311.1567 -65099.9358 -65099.1954 310.8389 -11.0276 26.5114 459485.0731 36.1514 37.8999 PRESSURE: 837350 -288.711 -48.2426 -95.8877 -48.2426 174.035 -299.848 -95.8877 -299.848 -46.0851 GPRESSURE: 837350 -297.359 -36.2915 -11.9115 -241.457 211.139 -354.542 6.81155 -168.628 -15.905 PRESSAVG: 837350 204.103 -74.0663 -24.9686 -74.0663 2.658 -38.6141 -24.9686 -38.6141 -88.1032 GPRESSAVG: 837350 202.885 -83.1771 -21.261 -71.6882 2.74799 -47.223 -22.2557 -35.552 -94.9255 ENERGY: 837350 2865.9305 12457.0889 6502.5012 262.4637 -120772.8801 1373.4477 0.0000 0.0000 32018.4967 -65292.9513 311.7913 -65072.9717 -65064.8644 311.2830 -53.5869 -34.0416 459460.9610 39.5527 36.9025 PRESSURE: 837400 -99.8698 78.7711 -2.8632 78.7711 389.648 174.653 -2.8632 174.653 -111.516 GPRESSURE: 837400 5.09991 72.4028 104.221 231.856 384.426 173.735 1.87189 58.387 -112.836 PRESSAVG: 837400 -97.8663 -7.7633 67.9323 -7.7633 33.6819 28.6477 67.9323 28.6477 -36.6181 GPRESSAVG: 837400 -96.3196 1.89626 79.6572 -4.84505 33.943 37.5435 58.0646 21.628 -28.1228 ENERGY: 837400 2914.9829 12555.1716 6504.7412 276.3104 -120978.3264 1439.7053 0.0000 0.0000 31909.6061 -65377.8089 310.7310 -65156.6555 -65154.3889 310.7495 59.4207 92.2300 459967.3923 -33.6008 -30.1665 PRESSURE: 837450 -258.153 71.8549 93.6158 71.8549 77.947 267.592 93.6158 267.592 210.47 GPRESSURE: 837450 -208.338 136.438 -51.9857 123.362 147.695 314.676 168.561 141.893 188.77 PRESSAVG: 837450 -7.40012 -113.956 50.9224 -113.956 145.359 -47.4167 50.9224 -47.4167 72.9245 GPRESSAVG: 837450 6.58885 -104.592 28.5176 -108.288 144.126 -51.4913 57.6607 -50.8651 65.64 ENERGY: 837450 2849.6471 12525.5144 6626.4323 267.6902 -120890.4525 1294.5972 0.0000 0.0000 31888.1624 -65438.4088 310.5222 -65217.2255 -65212.2379 310.3187 10.0879 42.7091 459575.9137 70.2945 72.1181 PRESSURE: 837500 -31.6025 180.702 -16.2428 180.702 249.086 85.766 -16.2428 85.766 -101.522 GPRESSURE: 837500 -12.4052 150.438 -44.6106 205.611 321.797 38.7872 -86.2162 33.6836 -137.265 PRESSAVG: 837500 94.3234 -52.6819 52.0293 -52.6819 287.824 -7.59389 52.0293 -7.59389 -51.097 GPRESSAVG: 837500 81.911 -62.9207 63.9002 -59.0169 291.551 -7.47348 39.5665 0.747597 -42.8415 TIMING: 837500 CPU: 2466.53, 0.0289877/step Wall: 2466.53, 0.0289877/step, 1.32458 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: 837500 2865.3874 12539.4604 6553.9703 253.3760 -120976.2506 1517.8048 0.0000 0.0000 31934.9561 -65311.2956 310.9778 -65089.2807 -65089.5984 310.6948 38.6537 57.3755 458869.4145 110.3501 110.2069 PRESSURE: 837550 -156.94 131.079 345.962 131.079 41.1672 -0.400646 345.962 -0.400646 308.493 GPRESSURE: 837550 -27.0889 0.969623 223.902 171.761 49.6706 -130.026 490.346 145.807 306.55 PRESSAVG: 837550 -19.6778 31.0449 108.942 31.0449 114.689 96.296 108.942 96.296 105.691 GPRESSAVG: 837550 -12.0736 18.5911 104.92 25.5905 102.952 94.3326 112.942 97.1712 110.92 ENERGY: 837550 2874.0729 12570.3222 6570.0947 276.4319 -120715.8282 1227.8510 0.0000 0.0000 31824.1008 -65372.9546 309.8983 -65150.0397 -65153.1101 311.4779 64.2400 109.7106 458271.9599 66.9008 67.2663 PRESSURE: 837600 306.522 -121.775 184.779 -121.775 8.4369 -145.592 184.779 -145.592 348.943 GPRESSURE: 837600 237.728 113.857 69.9846 -279.829 36.2352 -231.758 173.521 47.394 413.633 PRESSAVG: 837600 -143.699 -81.9731 56.2485 -81.9731 75.0887 22.7942 56.2485 22.7942 45.3345 GPRESSAVG: 837600 -151.779 -65.6574 63.1808 -80.7655 82.5012 14.9941 69.7023 21.9329 36.6009 ENERGY: 837600 2824.1137 12346.0459 6639.0805 276.1465 -120989.2813 1562.9523 0.0000 0.0000 31843.2465 -65497.6959 310.0848 -65283.4130 -65254.6485 310.3434 221.3007 229.1988 457657.0777 -7.7588 -10.8925 PRESSURE: 837650 320.302 -92.4033 240.645 -92.4033 -543.979 321.953 240.645 321.953 382.494 GPRESSURE: 837650 361.945 -68.1484 116.187 -85.5358 -570.53 239.696 373.84 405.386 415.601 PRESSAVG: 837650 -10.2453 85.6504 114.652 85.6504 -75.2863 -71.0219 114.652 -71.0219 48.6896 GPRESSAVG: 837650 -10.6051 80.9007 117.72 83.4133 -77.0968 -68.5223 94.7755 -70.4672 46.3134 ENERGY: 837650 2875.0945 12378.9739 6562.3580 264.6210 -120939.7679 1571.5289 0.0000 0.0000 31876.7956 -65410.3960 310.4115 -65192.4437 -65179.3159 310.2382 52.9387 69.0050 459137.8984 -12.2807 -13.7962 PRESSURE: 837700 -355.254 168.968 -216.573 168.968 43.1912 -126.512 -216.573 -126.512 161.084 GPRESSURE: 837700 -410.815 77.1491 -103.767 63.3132 154.675 -89.774 -29.0375 -239.17 208.51 PRESSAVG: 837700 -112 -24.8193 -49.2901 -24.8193 -1.05879 41.0633 -49.2901 41.0633 69.2117 GPRESSAVG: 837700 -111.775 -29.3527 -38.3196 -32.5109 -6.55858 55.3981 -45.7339 25.8438 71.6372 ENERGY: 837700 2896.7480 12572.5719 6509.7825 270.7523 -120991.0469 1456.0207 0.0000 0.0000 31820.9406 -65464.2309 309.8676 -65245.9520 -65238.1207 309.8754 -50.3263 -15.8767 459239.4644 -14.6159 -15.5656 PRESSURE: 837750 -324.291 -66.2236 -98.7514 -66.2236 -411.79 -88.4875 -98.7514 -88.4875 71.2811 GPRESSURE: 837750 -260.789 -63.6217 -66.9366 -129.776 -334.6 -121.537 -16.0361 -70.5988 -12.7702 PRESSAVG: 837750 -163.861 56.8642 105.763 56.8642 28.8153 29.7146 105.763 29.7146 35.2359 GPRESSAVG: 837750 -170.462 64.099 97.015 61.967 33.7168 26.4411 109.482 38.2317 39.0587 ENERGY: 837750 2891.4326 12368.9972 6555.5329 261.9821 -120909.3495 1294.8486 0.0000 0.0000 31983.8999 -65552.6562 311.4544 -65331.4477 -65336.0894 309.7111 -221.5999 -202.7200 459444.1222 -33.2701 -32.5620 PRESSURE: 837800 -77.9786 264.2 140.082 264.2 13.9187 24.8473 140.082 24.8473 193.461 GPRESSURE: 837800 -14.3841 146.165 -4.29373 122.792 -4.37501 48.7458 123.513 -65.4661 253.239 PRESSAVG: 837800 -136.573 -0.85132 81.9659 -0.85132 27.2341 18.7347 81.9659 18.7347 -33.1327 GPRESSAVG: 837800 -131.782 -3.5674 86.0713 -2.17418 24.0038 14.6875 71.1258 19.7406 -31.5816 ENERGY: 837800 2925.7066 12436.5489 6559.8453 263.3069 -121093.5874 1535.6912 0.0000 0.0000 31866.1032 -65506.3853 310.3073 -65288.2238 -65281.9981 309.9163 43.1336 78.1599 459217.0226 -47.4905 -46.4533 PRESSURE: 837850 124.663 244.086 -279.343 244.086 13.8047 -362.607 -279.343 -362.607 -157.481 GPRESSURE: 837850 150.328 222.618 -146.153 286.335 -38.9493 -231.671 -159.997 -480.67 -50.9777 PRESSAVG: 837850 67.1422 40.5382 89.6166 40.5382 7.0873 -61.021 89.6166 -61.021 -5.99853 GPRESSAVG: 837850 67.5971 38.5505 97.1988 37.0236 4.05878 -63.9871 93.2133 -59.209 -3.92641 ENERGY: 837850 2913.6800 12366.4344 6573.9839 276.9502 -120738.6067 1441.2341 0.0000 0.0000 31729.8583 -65436.4658 308.9806 -65218.5313 -65213.2898 309.4391 -6.3378 20.1336 459474.6683 22.7437 22.5765 PRESSURE: 837900 -94.6537 -39.3037 262.028 -39.3037 -713.988 -292.15 262.028 -292.15 60.2943 GPRESSURE: 837900 -74.6853 -33.3604 335.454 105.194 -547.665 -273.888 384.402 -215.231 -38.5658 PRESSAVG: 837900 55.3163 187.932 65.1552 187.932 -97.9447 -58.3137 65.1552 -58.3137 54.275 GPRESSAVG: 837900 58.43 190.129 65.4492 199.348 -93.1679 -59.3056 70.2398 -48.2192 52.3337 ENERGY: 837900 2904.8150 12519.1952 6574.9573 287.7777 -120685.6226 1238.9067 0.0000 0.0000 31775.7901 -65384.1805 309.4279 -65160.6229 -65174.0888 310.1429 -249.4490 -220.3055 459782.5921 3.8822 5.8653 PRESSURE: 837950 -313.773 -3.26839 303.687 -3.26839 -139.421 166.426 303.687 166.426 -185.256 GPRESSURE: 837950 -172.746 -27.0323 220.746 119.641 -182.942 246.994 218.703 -18.2195 -190.915 PRESSAVG: 837950 -139.368 -18.0492 102.9 -18.0492 -146.505 39.951 102.9 39.951 -127.811 GPRESSAVG: 837950 -140.773 -12.4219 108.613 -12.0215 -154.036 47.6574 91.2414 23.3028 -123.472 ENERGY: 837950 2845.5194 12404.2097 6565.7133 259.9504 -120589.3239 1264.4223 0.0000 0.0000 31860.0672 -65389.4417 310.2486 -65163.7681 -65183.8087 309.4434 -212.8167 -182.2010 460399.0861 -137.8948 -139.4270 PRESSURE: 838000 -428.41 50.4145 -148.412 50.4145 69.3855 -71.975 -148.412 -71.975 -37.0034 GPRESSURE: 838000 -298.118 45.4272 -35.0969 23.2629 48.6804 -34.5701 -147.481 -14.2872 -6.84815 PRESSAVG: 838000 -113.679 -23.6623 22.2591 -23.6623 -13.9716 38.6897 22.2591 38.6897 -87.1868 GPRESSAVG: 838000 -110.835 -20.617 19.6485 -33.8815 -6.93239 40.1654 22.7358 29.5361 -86.4174 TIMING: 838000 CPU: 2480.91, 0.0287595/step Wall: 2480.91, 0.0287595/step, 1.31015 hours remaining, 81808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 838000 2864.8170 12528.6103 6558.3282 265.9591 -120853.2490 1360.3268 0.0000 0.0000 31981.4448 -65293.7628 311.4305 -65072.0416 -65080.4009 310.4067 -132.0094 -85.4287 459738.0616 -71.6124 -68.0616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 838000 WRITING COORDINATES TO DCD FILE AT STEP 838000 WRITING COORDINATES TO RESTART FILE AT STEP 838000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 838000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 838050 -222.287 39.0002 -14.0769 39.0002 -169.62 -213.421 -14.0769 -213.421 56.4616 GPRESSURE: 838050 -269.396 -6.62363 -26.5498 111.141 -67.8131 -138.367 -210.697 -59.9589 95.4997 PRESSAVG: 838050 -68.5295 121.552 -15.1436 121.552 72.0201 109.474 -15.1436 109.474 39.4039 GPRESSAVG: 838050 -78.325 120.009 -23.3729 116.84 74.2698 104.121 -7.12719 124.207 51.0718 ENERGY: 838050 2923.0524 12447.1752 6531.4302 278.9761 -120728.2457 1303.3335 0.0000 0.0000 31943.0493 -65301.2289 311.0566 -65084.1206 -65072.0814 310.9532 -111.8151 -80.5697 459823.1107 14.2982 15.6722 PRESSURE: 838100 91.8797 -96.0266 -37.0813 -96.0266 424.467 117.726 -37.0813 117.726 -500.099 GPRESSURE: 838100 114.885 -17.2879 -48.2348 -65.5213 408.25 111.629 -40.8674 80.9128 -474.954 PRESSAVG: 838100 -131.669 -65.9266 -96.8942 -65.9266 42.6006 35.3524 -96.8942 35.3524 -4.06033 GPRESSAVG: 838100 -125.993 -65.0542 -93.2013 -61.4718 34.7218 33.6964 -98.9196 30.5597 -8.60898 ENERGY: 838100 2821.1974 12449.4875 6552.1629 267.9249 -120629.2995 1252.1360 0.0000 0.0000 31951.9054 -65334.4853 311.1429 -65116.9497 -65106.1076 310.3317 5.4161 16.0605 460123.8678 -31.0428 -33.2935 PRESSURE: 838150 43.6551 62.7382 271.731 62.7382 -182.156 112.544 271.731 112.544 91.0241 GPRESSURE: 838150 -100.921 183.55 266.445 160.961 -73.8427 79.6568 384.192 40.3655 155.698 PRESSAVG: 838150 -27.3795 65.8352 80.863 65.8352 23.2012 96.3479 80.863 96.3479 -32.9313 GPRESSAVG: 838150 -37.9025 60.1893 68.1198 70.4062 27.5511 98.915 89.5642 93.496 -25.6393 ENERGY: 838150 2856.6077 12451.4397 6577.2382 256.3734 -120974.4964 1545.9851 0.0000 0.0000 31980.1936 -65306.6587 311.4183 -65085.0029 -65087.8368 311.0992 -15.8255 -6.3552 459113.6915 -12.3699 -11.9969 PRESSURE: 838200 -120.067 306.622 -125.921 306.622 115.188 -62.9703 -125.921 -62.9703 155.934 GPRESSURE: 838200 -40.5692 401.616 -181.931 170.307 -23.7305 -65.3169 -46.9097 52.896 320.471 PRESSAVG: 838200 20.2894 -1.97755 6.02866 -1.97755 -165.821 31.5309 6.02866 31.5309 0.0723896 GPRESSAVG: 838200 27.2541 -4.76356 12.9063 10.7979 -167.635 25.9372 6.88342 33.6478 -3.44669 ENERGY: 838200 2896.6709 12502.4171 6601.7072 271.6239 -121123.9807 1665.9428 0.0000 0.0000 31933.5237 -65252.0952 310.9639 -65029.7138 -65030.0709 310.7858 50.3519 85.3906 459817.0429 -48.4863 -47.9426 PRESSURE: 838250 110.303 -251.465 -31.7696 -251.465 -331.624 119.177 -31.7696 119.177 -179.136 GPRESSURE: 838250 49.4077 -237.263 38.2277 -199.253 -172.831 101.678 -32.3536 29.0946 -158.778 PRESSAVG: 838250 -121.252 -16.9176 -9.92275 -16.9176 -133.41 20.5149 -9.92275 20.5149 9.00665 GPRESSAVG: 838250 -120.178 -16.5204 -0.736345 -27.9677 -133.818 28.0656 -13.8146 19.2554 9.87815 ENERGY: 838250 2913.9107 12401.2609 6505.5411 252.8577 -120720.1869 1389.7482 0.0000 0.0000 32094.6707 -65162.1977 312.5331 -64939.6249 -64939.1233 311.8404 -133.4857 -94.0672 459774.3801 -81.8853 -81.3727 PRESSURE: 838300 233.642 103.416 54.6778 103.416 -131.846 -181.527 54.6778 -181.527 -108.903 GPRESSURE: 838300 301.594 -151.755 106.817 168.155 -113.734 -203.929 131.395 -296.978 -116.482 PRESSAVG: 838300 -55.7498 -111.844 145.218 -111.844 -173.252 -27.6634 145.218 -27.6634 12.2748 GPRESSAVG: 838300 -60.7324 -103.998 141.346 -109.099 -165.614 -36.4515 136.761 -25.078 7.28428 ENERGY: 838300 2899.5995 12558.6355 6545.4822 275.9171 -120741.7222 1310.9507 0.0000 0.0000 31916.1394 -65234.9977 310.7946 -65011.3263 -65016.1522 310.8568 -2.3688 23.7924 459517.0391 -72.2423 -73.0208 PRESSURE: 838350 350.213 -241.643 -276.805 -241.643 225.803 74.9826 -276.805 74.9826 572.352 GPRESSURE: 838350 423.394 -227.84 -39.166 -333.471 198.112 61.8983 -367.05 166.722 579.984 PRESSAVG: 838350 -44.7385 -61.1724 -53.2823 -61.1724 -8.53274 10.0623 -53.2823 10.0623 64.1847 GPRESSAVG: 838350 -40.7635 -53.8935 -56.4439 -75.8092 -13.4945 21.1291 -54.0203 -1.4247 68.3728 ENERGY: 838350 2843.3928 12420.0443 6500.9659 270.9983 -120755.9632 1418.2591 0.0000 0.0000 32003.7503 -65298.5525 311.6477 -65077.9586 -65068.6821 310.7713 382.7891 400.4964 459536.1270 3.6378 4.7049 PRESSURE: 838400 -203.47 122.561 -19.8768 122.561 -268.552 394.808 -19.8768 394.808 38.8527 GPRESSURE: 838400 -225.554 214.139 47.8179 114.934 -197.67 325.577 10.7752 379.639 6.99009 PRESSAVG: 838400 -32.117 90.1944 44.3708 90.1944 -96.5677 -31.1059 44.3708 -31.1059 5.15893 GPRESSAVG: 838400 -35.7076 87.6656 44.3622 91.9708 -101.004 -33.4866 44.7411 -12.0839 6.96516 ENERGY: 838400 2897.8236 12705.1687 6489.9861 248.1325 -121024.5222 1466.9280 0.0000 0.0000 31932.2643 -65284.2191 310.9516 -65060.9443 -65061.6396 311.1514 -144.3900 -138.7445 459458.6945 -41.1753 -43.2487 PRESSURE: 838450 404.878 -268.912 -119.41 -268.912 98.038 18.0289 -119.41 18.0289 130.728 GPRESSURE: 838450 311.058 -183.989 -316.322 -251.721 140.638 96.5986 -82.2831 -169.428 227.833 PRESSAVG: 838450 51.139 2.0784 18.3822 2.0784 -38.6978 33.8115 18.3822 33.8115 -1.12409 GPRESSAVG: 838450 53.119 2.22919 11.31 1.72337 -44.7351 26.1439 19.6453 26.4295 -4.40211 ENERGY: 838450 2882.0195 12585.5359 6520.1960 250.9383 -121172.0756 1744.2631 0.0000 0.0000 31981.2704 -65207.8523 311.4288 -64981.3041 -64993.1487 311.9335 211.2147 226.5098 459094.9104 3.7724 1.3273 PRESSURE: 838500 86.3007 336.056 -297.871 336.056 18.0226 -168.966 -297.871 -168.966 -61.9771 GPRESSURE: 838500 225.192 368.077 -231.06 126.748 -76.3954 -110.138 -389.63 -256.595 -63.7587 PRESSAVG: 838500 -38.1306 64.2809 -57.8077 64.2809 -93.0758 -97.6308 -57.8077 -97.6308 -0.479022 GPRESSAVG: 838500 -33.2658 59.2857 -38.3535 66.1365 -100.484 -80.3715 -65.7775 -104.525 0.098384 TIMING: 838500 CPU: 2495.31, 0.0287965/step Wall: 2495.31, 0.0287965/step, 1.30784 hours remaining, 81601 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 838500 2894.4915 12689.6812 6525.3737 281.4401 -120772.6799 1334.9479 0.0000 0.0000 31770.6109 -65276.1345 309.3775 -65049.5205 -65059.8212 311.0014 14.1154 28.3459 459763.2345 -43.8951 -44.5505 PRESSURE: 838550 367.755 110.526 -222.635 110.526 -138.043 -27.11 -222.635 -27.11 -242.143 GPRESSURE: 838550 242.215 125.429 -165.923 99.2636 -65.1957 -84.5224 -36.3206 37.1952 -137.242 PRESSAVG: 838550 11.3616 116.056 -87.2285 116.056 -69.4496 -76.2288 -87.2285 -76.2288 -95.485 GPRESSAVG: 838550 5.56035 120.757 -88.8259 105.148 -66.2225 -84.1522 -86.3721 -52.9068 -99.1495 ENERGY: 838550 2945.9786 12612.9963 6569.0519 266.4811 -121126.3390 1551.7465 0.0000 0.0000 31917.0716 -65263.0131 310.8037 -65039.8947 -65040.8627 311.2790 -4.1438 13.2590 459034.3541 -51.1910 -53.2706 PRESSURE: 838600 15.241 -87.657 293.459 -87.657 -139.939 68.9125 293.459 68.9125 -273.06 GPRESSURE: 838600 -78.3545 7.47723 258.549 13.2515 -73.8409 135.204 373.544 148.114 -193.297 PRESSAVG: 838600 80.2448 -42.0665 17.9823 -42.0665 -103.632 69.6457 17.9823 69.6457 -84.8006 GPRESSAVG: 838600 76.6321 -40.2134 14.1951 -41.6575 -98.5604 61.2323 32.1096 65.5741 -89.8402 ENERGY: 838600 2945.0642 12573.6322 6495.3593 255.3432 -121146.5937 1460.4785 0.0000 0.0000 31987.8065 -65428.9099 311.4925 -65203.9542 -65210.6586 311.9486 -132.5861 -115.1641 459077.3334 -36.0627 -37.2562 PRESSURE: 838650 219.586 176.226 -7.92301 176.226 -136.059 -72.6919 -7.92301 -72.6919 462.88 GPRESSURE: 838650 240.817 354.277 -101.969 137.758 -112.581 -81.3435 65.9833 -114.531 539.927 PRESSAVG: 838650 -93.7615 -87.5343 75.1303 -87.5343 127.182 -31.1289 75.1303 -31.1289 -32.5317 GPRESSAVG: 838650 -86.4999 -83.0486 82.155 -88.1707 126.929 -15.5635 66.4075 -36.4053 -35.5666 ENERGY: 838650 2892.7534 12457.8813 6526.4332 256.6489 -121120.5174 1529.3732 0.0000 0.0000 32060.7938 -65396.6337 312.2032 -65174.8162 -65170.1328 310.7294 182.1358 222.7208 458762.5862 0.2963 1.6208 PRESSURE: 838700 368.449 228.923 123.638 228.923 79.4103 306.463 123.638 306.463 -256.983 GPRESSURE: 838700 362.565 134.88 166.091 172.29 158.385 337.423 15.2348 190.387 -254.707 PRESSAVG: 838700 -11.9601 -21.681 -70.3732 -21.681 -54.6827 -57.5816 -70.3732 -57.5816 22.742 GPRESSAVG: 838700 -16.6518 -38.0489 -80.1762 -4.74876 -57.4764 -76.1498 -70.0032 -60.5767 24.1365 ENERGY: 838700 2898.1181 12610.8227 6481.2169 265.0493 -121089.3925 1628.0873 0.0000 0.0000 31857.3824 -65348.7158 310.2224 -65125.0032 -65126.2582 310.9457 63.6255 88.7474 459160.8083 -14.6336 -16.6639 PRESSURE: 838750 197.542 -50.2096 283.767 -50.2096 -42.96 144.555 283.767 144.555 208.669 GPRESSURE: 838750 166.17 155.189 342.736 -23.9664 -55.0337 225.86 255.406 187.805 329.515 PRESSAVG: 838750 78.9096 29.535 -94.0115 29.535 99.5735 75.7394 -94.0115 75.7394 93.217 GPRESSAVG: 838750 73.9205 43.3949 -94.2533 15.5829 102.51 85.5422 -81.4035 68.7334 99.4023 ENERGY: 838750 2885.5410 12425.5276 6496.1981 244.0476 -120994.4972 1475.5903 0.0000 0.0000 31943.7620 -65523.8306 311.0636 -65303.0363 -65297.4200 309.7048 121.0838 146.8836 458730.2703 90.5667 91.9443 PRESSURE: 838800 -190.345 189.124 -84.3459 189.124 69.8171 -79.6374 -84.3459 -79.6374 -93.073 GPRESSURE: 838800 -201.413 99.4128 -94.7568 133.279 52.7207 -121.45 -34.4126 -199.54 15.061 PRESSAVG: 838800 1.22385 71.0631 0.41683 71.0631 -77.3815 28.0569 0.41683 28.0569 -52.7627 GPRESSAVG: 838800 8.19247 69.1545 -4.80948 65.0262 -76.3484 19.9028 7.27293 40.1102 -53.6412 ENERGY: 838800 2939.6046 12578.0461 6490.6015 266.1116 -120995.4959 1424.5661 0.0000 0.0000 31732.7505 -65563.8154 309.0088 -65340.5465 -65346.1734 309.0417 -71.2002 -44.5436 459040.7008 -42.9734 -40.5991 PRESSURE: 838850 -373.084 -250.257 -127.809 -250.257 -255.45 85.7624 -127.809 85.7624 -592.722 GPRESSURE: 838850 -376.063 -369.173 -39.1956 -202.716 -204.889 -47.2812 -66.7792 13.1718 -583.197 PRESSAVG: 838850 -47.693 -42.2227 -6.89178 -42.2227 -135.528 10.0184 -6.89178 10.0184 -141.324 GPRESSAVG: 838850 -62.6904 -34.2017 -2.76891 -41.1201 -136.45 12.7831 -21.0805 -4.43152 -131.936 ENERGY: 838850 2908.8531 12415.1580 6514.6458 266.7082 -121004.1659 1348.2086 0.0000 0.0000 32037.8313 -65512.7608 311.9796 -65290.2653 -65292.3863 310.7193 -407.0852 -388.0495 459545.0557 -108.1816 -110.3586 PRESSURE: 838900 -496.804 -62.215 67.3027 -62.215 -62.4281 336.495 67.3027 336.495 239.076 GPRESSURE: 838900 -464.246 -96.1685 82.86 25.2574 -10.5858 301.94 3.31154 326.733 239.609 PRESSAVG: 838900 -65.6299 22.9709 60.6638 22.9709 -138.631 98.8687 60.6638 98.8687 66.56 GPRESSAVG: 838900 -61.0835 26.0397 53.8921 22.9466 -136.943 108.094 68.4485 92.7966 55.1979 ENERGY: 838900 2969.3430 12584.2497 6527.7009 254.7300 -121158.4594 1453.0553 0.0000 0.0000 31916.5287 -65452.8518 310.7984 -65226.1437 -65241.9127 311.0447 -106.7185 -78.4077 459137.2656 -45.9003 -47.6096 PRESSURE: 838950 -107.478 280.005 -109.044 280.005 270.191 -114.727 -109.044 -114.727 384.779 GPRESSURE: 838950 -43.3725 346.076 -108.629 184.505 189.885 -149.748 -195.622 9.05419 506.731 PRESSAVG: 838950 -73.9663 16.8566 -160.836 16.8566 -113.299 -47.2895 -160.836 -47.2895 45.6275 GPRESSAVG: 838950 -77.7106 9.41608 -159.968 22.9915 -125.617 -62.4162 -163.894 -33.019 56.604 ENERGY: 838950 2874.0556 12552.6089 6577.7773 264.7728 -121220.7083 1533.1577 0.0000 0.0000 31916.0587 -65502.2773 310.7938 -65279.9123 -65279.9559 310.5629 182.4974 217.7480 458837.5534 -47.2126 -48.9078 PRESSURE: 839000 -101.219 382.094 56.2618 382.094 -583.708 -50.413 56.2618 -50.413 27.5207 GPRESSURE: 839000 2.22826 411.709 133.745 349.05 -438.943 15.6516 49.9414 -91.6415 -156.351 PRESSAVG: 839000 6.23965 201.323 45.7592 201.323 -173.03 -27.786 45.7592 -27.786 -85.199 GPRESSAVG: 839000 2.12787 209.982 38.6066 189.428 -161.639 -16.8502 43.5529 -36.6984 -93.6064 TIMING: 839000 CPU: 2509.75, 0.0288823/step Wall: 2509.75, 0.0288823/step, 1.30773 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: 839000 2834.1454 12487.0631 6522.5659 268.3817 -120801.3672 1340.9975 0.0000 0.0000 31807.5933 -65540.6203 309.7376 -65316.1861 -65323.9704 310.7109 -219.1355 -197.6884 459325.6290 -83.9965 -84.3726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 839000 WRITING COORDINATES TO DCD FILE AT STEP 839000 WRITING COORDINATES TO RESTART FILE AT STEP 839000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 839000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 839050 -62.2992 -92.3416 121.953 -92.3416 58.982 120.995 121.953 120.995 167.648 GPRESSURE: 839050 103.888 80.6402 105.884 -112.518 22.5867 4.61728 78.4023 185.11 182.941 PRESSAVG: 839050 -127.317 54.2096 48.4849 54.2096 -139.697 101.627 48.4849 101.627 -1.15665 GPRESSAVG: 839050 -114.494 51.8538 56.0593 52.5061 -137.837 91.6547 48.8431 101.366 -7.71196 ENERGY: 839050 2885.7364 12472.9100 6547.7654 273.0625 -120912.7754 1451.8642 0.0000 0.0000 31903.6248 -65377.8122 310.6727 -65153.8740 -65162.6598 310.7384 54.7771 103.1386 459282.9234 -89.3901 -86.6811 PRESSURE: 839100 -289.763 159.954 -75.8029 159.954 53.0609 -80.1637 -75.8029 -80.1637 -283.81 GPRESSURE: 839100 -239.311 154.379 -270.778 17.9344 42.9474 -34.8914 -39.2649 52.3165 -231.974 PRESSAVG: 839100 29.2779 -10.4849 -33.1579 -10.4849 56.0807 27.8513 -33.1579 27.8513 -56.2439 GPRESSAVG: 839100 23.7921 -26.7673 -46.6497 5.5198 41.9127 36.3212 -23.202 27.2449 -43.5003 ENERGY: 839100 2945.5259 12470.0780 6567.9780 265.0922 -120703.1518 1201.8420 0.0000 0.0000 31923.4223 -65329.2133 310.8655 -65107.3525 -65106.4397 310.8022 -173.5040 -142.7791 459055.5656 9.7049 7.4015 PRESSURE: 839150 -7.83571 107.087 -351.637 107.087 -145.421 -20.7195 -351.637 -20.7195 206.067 GPRESSURE: 839150 -45.0982 91.3579 -455.239 237.788 -21.6838 -92.5908 -346.949 -3.35187 179.177 PRESSAVG: 839150 55.0393 93.648 5.81201 93.648 141.888 -99.0372 5.81201 -99.0372 140.488 GPRESSAVG: 839150 44.4712 108.648 9.35579 88.0041 152.561 -102.269 -5.01376 -98.4068 136.49 ENERGY: 839150 2882.3203 12478.9928 6554.7282 264.0874 -120890.9988 1506.0479 0.0000 0.0000 31819.4178 -65385.4044 309.8527 -65162.9517 -65162.9938 310.6560 17.6034 37.4650 458533.2282 112.4718 111.1741 PRESSURE: 839200 -31.8034 390.984 81.89 390.984 82.9227 -139.63 81.89 -139.63 180.582 GPRESSURE: 839200 40.3161 376.709 -109.361 285.904 91.0437 -185.752 247.035 -91.4768 214.972 PRESSAVG: 839200 -103.161 -26.6188 90.6286 -26.6188 -84.6779 6.20885 90.6286 6.20885 -147.627 GPRESSAVG: 839200 -94.465 -38.154 92.7074 -24.6633 -82.6634 10.1602 87.7613 -1.55472 -158.778 ENERGY: 839200 2846.8053 12475.7200 6608.1106 256.2164 -120898.3281 1332.2273 0.0000 0.0000 31887.9695 -65491.2790 310.5203 -65270.5411 -65260.3526 309.9515 77.2339 115.4438 458348.5302 -111.8218 -111.9688 PRESSURE: 839250 30.07 -199.67 -236.542 -199.67 -347.977 12.4504 -236.542 12.4504 210.354 GPRESSURE: 839250 34.9856 21.5137 -26.6632 -111.005 -373.817 50.4564 -359.044 162.083 259.021 PRESSAVG: 839250 -207.041 90.2721 50.7461 90.2721 -110.033 73.7487 50.7461 73.7487 124.923 GPRESSAVG: 839250 -213.473 93.744 51.2052 94.239 -115.482 74.0807 49.5452 73.566 140.164 ENERGY: 839250 2916.3760 12457.9196 6531.1440 275.4186 -120996.2346 1282.3855 0.0000 0.0000 32028.4319 -65504.5590 311.8881 -65281.1864 -65285.2216 311.1686 -35.8508 -26.6036 457843.3619 -64.0507 -62.9303 PRESSURE: 839300 -310.212 -90.5453 417.238 -90.5453 -357.389 163.356 417.238 163.356 78.2234 GPRESSURE: 839300 -304.416 -128.541 315.298 -56.0444 -233.423 119.579 411.236 246.823 33.3918 PRESSAVG: 839300 20.8195 5.846 118.187 5.846 -53.135 106.725 118.187 106.725 24.8274 GPRESSAVG: 839300 25.3916 8.0182 114.232 -3.67087 -46.6403 92.7495 121.388 115.26 14.0843 ENERGY: 839300 2922.3152 12539.9107 6612.5435 277.2179 -121080.2531 1392.7518 0.0000 0.0000 31854.4275 -65481.0865 310.1936 -65260.6441 -65252.5873 311.3587 -196.4593 -168.1491 458189.3021 -2.4960 -2.3881 PRESSURE: 839350 470.149 -272.174 244.17 -272.174 -15.7955 199.54 244.17 199.54 491.569 GPRESSURE: 839350 437.671 -283.56 176.097 -228.853 7.64227 103.889 245.793 153.065 518.402 PRESSAVG: 839350 -32.1493 -97.8862 91.7081 -97.8862 -34.7732 67.1506 91.7081 67.1506 20.1933 GPRESSAVG: 839350 -43.4493 -102.869 97.0288 -89.1534 -25.0163 71.8115 85.8884 67.8976 10.4001 ENERGY: 839350 2869.0193 12568.7000 6555.0127 292.2766 -121415.4384 1854.5798 0.0000 0.0000 31961.4063 -65314.4437 311.2354 -65093.1035 -65089.9371 310.6952 315.3074 321.2383 458069.3431 -15.5764 -19.3552 PRESSURE: 839400 39.6416 42.9436 383.65 42.9436 -291.295 93.7683 383.65 93.7683 219.493 GPRESSURE: 839400 94.0947 135.206 335.302 51.0229 -379.744 147.149 459.876 69.1249 314.928 PRESSAVG: 839400 -77.1943 -65.4502 140.09 -65.4502 -189.148 30.6604 140.09 30.6604 -0.262468 GPRESSAVG: 839400 -83.5961 -63.5795 129.065 -60.1074 -197.627 20.7797 152.973 30.6202 15.7306 ENERGY: 839400 2907.0938 12344.1785 6564.6144 275.5412 -120736.1650 1314.5004 0.0000 0.0000 31888.2273 -65442.0093 310.5228 -65219.8574 -65216.1849 310.2603 -10.7200 9.7595 458894.4789 -88.8681 -88.4976 PRESSURE: 839450 -0.259995 -28.4056 196.213 -28.4056 -130.528 344.507 196.213 344.507 419.58 GPRESSURE: 839450 26.2091 -7.17372 165.607 -9.18608 -11.0899 303.737 265.968 308.1 343.002 PRESSAVG: 839450 -153.467 19.2832 186.17 19.2832 115.003 72.4604 186.17 72.4604 -30.9398 GPRESSAVG: 839450 -150.278 22.6344 201.738 17.3421 115.48 86.0555 177.056 58.5895 -37.4451 ENERGY: 839450 2903.1504 12678.7071 6515.3971 245.3872 -121253.1513 1757.1814 0.0000 0.0000 31769.4896 -65383.8386 309.3665 -65160.6045 -65163.9780 310.1270 96.2641 119.3736 458709.3226 -23.1348 -24.0810 PRESSURE: 839500 203.89 -102.637 -11.5112 -102.637 597.738 -67.4614 -11.5112 -67.4614 -117.228 GPRESSURE: 839500 220.62 -131.015 88.6333 -62.0557 620.319 -23.4161 -38.4012 -163.901 -94.1881 PRESSAVG: 839500 164.085 47.2619 31.2891 47.2619 220.581 -22.8277 31.2891 -22.8277 38.8357 GPRESSAVG: 839500 162.871 47.2895 29.8409 57.0075 217.443 -25.3894 32.4166 -3.1333 36.9703 TIMING: 839500 CPU: 2524.27, 0.0290332/step Wall: 2524.27, 0.0290332/step, 1.31053 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: 839500 2879.9011 12553.9592 6463.8941 268.8897 -121086.2198 1645.4916 0.0000 0.0000 31868.7086 -65405.3755 310.3327 -65187.7107 -65170.8260 310.0950 228.1331 248.9170 459045.3889 141.1671 139.0949 PRESSURE: 839550 275.478 20.2877 28.3968 20.2877 -251.439 -188.648 28.3968 -188.648 -293.077 GPRESSURE: 839550 157.72 230.391 7.51376 137.866 -239.083 -223.136 130.827 -177.941 -167.6 PRESSAVG: 839550 -71.1097 -104.822 109.605 -104.822 30.1745 -2.89555 109.605 -2.89555 -73.0756 GPRESSAVG: 839550 -71.2781 -97.9243 107.758 -110.185 33.066 6.5005 119.758 -8.20156 -76.6949 ENERGY: 839550 2826.3255 12550.5108 6571.2944 259.9199 -120800.5986 1462.6813 0.0000 0.0000 31795.8972 -65333.9695 309.6237 -65113.4867 -65107.5813 309.7787 -89.6794 -82.9877 458483.2630 -38.0036 -38.3023 PRESSURE: 839600 -271.326 41.7689 15.8451 41.7689 -80.6788 -79.2677 15.8451 -79.2677 -337.324 GPRESSURE: 839600 -160.965 38.1444 -1.69386 159.403 -69.0787 36.7905 -44.9423 -6.60424 -442.258 PRESSAVG: 839600 -39.2965 6.26638 -110.154 6.26638 75.4368 -12.4464 -110.154 -12.4464 81.8944 GPRESSAVG: 839600 -36.7845 9.68799 -113.135 1.22739 67.0423 -13.8256 -117.872 -13.4001 78.0663 ENERGY: 839600 2954.7489 12415.1166 6586.0223 232.6207 -120547.8057 1201.2434 0.0000 0.0000 31931.5316 -65226.5222 310.9445 -65005.7495 -64999.3047 311.8642 -229.7763 -224.1005 458521.9554 39.3449 36.1080 PRESSURE: 839650 406.66 242.925 -194.366 242.925 -146.657 145.524 -194.366 145.524 91.4755 GPRESSURE: 839650 332.66 254.616 -139.596 148.113 -41.5512 194.316 -20.5578 38.0405 162.7 PRESSAVG: 839650 52.1216 1.55078 -55.7569 1.55078 -144.005 -13.3883 -55.7569 -13.3883 -16.2966 GPRESSAVG: 839650 42.954 -0.344922 -52.4851 -2.51033 -132.639 -18.2293 -43.3795 -14.5178 -19.5955 ENERGY: 839650 2882.6885 12563.5180 6540.9360 280.8941 -121025.4957 1466.9106 0.0000 0.0000 32130.0900 -65160.4585 312.8780 -64935.6240 -64940.5917 311.7908 117.1596 151.2697 458340.6395 -36.0600 -36.4267 PRESSURE: 839700 256.029 -2.78924 -170.975 -2.78924 -74.6699 -31.8611 -170.975 -31.8611 -28.8515 GPRESSURE: 839700 340.797 95.1006 -169.611 2.86484 -73.2058 -91.8039 -43.3371 26.0198 -56.1226 PRESSAVG: 839700 93.2919 78.7149 -134.833 78.7149 75.6704 -7.65313 -134.833 -7.65313 -31.3271 GPRESSAVG: 839700 98.5218 68.1721 -132.346 79.9534 65.8946 -8.69496 -143.151 -15.8814 -20.3564 ENERGY: 839700 2835.7741 12552.4040 6545.1380 260.6089 -120981.9409 1587.8123 0.0000 0.0000 32025.8978 -65174.3059 311.8634 -64950.4471 -64950.1412 310.9171 50.8360 70.4896 458612.6565 45.8784 48.0200 PRESSURE: 839750 -237.878 -129.006 -38.3888 -129.006 -24.0949 -177.399 -38.3888 -177.399 38.5172 GPRESSURE: 839750 -186.072 56.2507 -93.3727 -57.7246 -23.0617 -97.5998 -110.857 -47.8283 81.5638 PRESSAVG: 839750 -21.473 -55.1197 -12.0102 -55.1197 -186.407 -101.514 -12.0102 -101.514 40.8984 GPRESSAVG: 839750 -22.783 -43.9889 -2.64711 -46.0489 -176.876 -105.913 -28.9753 -111.767 38.2528 ENERGY: 839750 2952.2619 12393.2394 6559.2904 240.8715 -120654.8385 1347.9030 0.0000 0.0000 32155.9606 -65005.3116 313.1299 -64780.6049 -64784.5218 312.0143 -74.4852 -42.5235 459325.2634 -55.6605 -53.8020 PRESSURE: 839800 231.471 86.1686 172.975 86.1686 -17.2983 -195.154 172.975 -195.154 78.633 GPRESSURE: 839800 162.194 -66.7706 214.194 114.51 35.6136 -300.246 172.631 -19.3308 130.995 PRESSAVG: 839800 -31.8164 33.052 -75.779 33.052 17.7556 -175.928 -75.779 -175.928 -57.3941 GPRESSAVG: 839800 -34.0366 34.3747 -76.2979 32.0531 18.6743 -172.387 -60.3833 -160.616 -49.4959 ENERGY: 839800 2908.8261 12506.4784 6535.6130 266.2624 -121013.9347 1537.0274 0.0000 0.0000 32176.7593 -65082.9681 313.3325 -64857.1011 -64862.6531 312.6206 97.6020 109.6010 457673.6734 -23.8183 -21.6194 PRESSURE: 839850 -130.464 -306.955 -36.6324 -306.955 157.899 -39.8709 -36.6324 -39.8709 455.967 GPRESSURE: 839850 -18.8319 -332.393 -47.4203 -251.934 105.473 -162.343 6.19094 -40.3263 520.073 PRESSAVG: 839850 -70.0145 52.9662 75.9713 52.9662 179.642 -67.6671 75.9713 -67.6671 74.6666 GPRESSAVG: 839850 -77.5345 52.5148 66.0354 50.4994 179.272 -67.1038 69.3455 -74.9893 77.8346 ENERGY: 839850 2859.7098 12540.5442 6535.6437 270.6021 -120712.1135 1347.1919 0.0000 0.0000 32098.4068 -65060.0151 312.5695 -64837.9067 -64828.9770 312.7757 161.1339 202.2379 457601.8024 61.4313 59.8575 PRESSURE: 839900 -295.222 204.915 94.979 204.915 -22.863 -16.4944 94.979 -16.4944 -117.853 GPRESSURE: 839900 -146.055 197.177 97.8039 115.512 -129.829 36.2985 0.611851 119.066 -91.3139 PRESSAVG: 839900 -80.2485 50.7661 -27.6994 50.7661 -55.6117 115.56 -27.6994 115.56 -42.1378 GPRESSAVG: 839900 -70.5787 56.7775 -19.4853 54.7957 -58.8137 107.353 -35.5891 121.172 -43.2166 ENERGY: 839900 2909.8630 12522.8858 6501.4192 253.5453 -120689.4113 1247.3758 0.0000 0.0000 32100.6744 -65153.6478 312.5916 -64927.2047 -64932.0297 311.8583 -145.3127 -122.3992 458202.8501 -59.3327 -57.5364 PRESSURE: 839950 147.161 29.6879 202.11 29.6879 -236.629 -0.637931 202.11 -0.637931 -82.1714 GPRESSURE: 839950 211.839 -81.0277 83.9904 47.1195 -178.377 19.9318 206.241 111.543 -154.34 PRESSAVG: 839950 -3.39046 36.451 45.9208 36.451 -86.1072 -67.6908 45.9208 -67.6908 4.69998 GPRESSAVG: 839950 -9.3943 43.7665 38.0426 33.0575 -83.5858 -58.635 50.0616 -72.7866 7.66712 ENERGY: 839950 2912.0502 12565.5895 6535.8427 247.9718 -120589.9873 1277.4690 0.0000 0.0000 31776.4931 -65274.5710 309.4347 -65050.7759 -65049.6601 311.3279 -57.2130 -40.2927 458560.5925 -28.2659 -28.4377 PRESSURE: 840000 183.425 48.5235 -155.903 48.5235 294.582 -81.9776 -155.903 -81.9776 -135.607 GPRESSURE: 840000 216.307 43.3406 -165.015 91.3767 250.91 -137.566 -159.505 -7.76944 -65.0111 PRESSAVG: 840000 -142.549 50.2344 -80.212 50.2344 -270.261 121.581 -80.212 121.581 -33.084 GPRESSAVG: 840000 -142.587 40.0897 -80.554 60.0841 -275.717 118.568 -87.8632 114.104 -31.934 TIMING: 840000 CPU: 2538.67, 0.0288043/step Wall: 2538.67, 0.0288043/step, 1.29619 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: 840000 2901.0013 12569.6729 6556.1318 276.4961 -120451.6446 1061.3355 0.0000 0.0000 31812.8573 -65274.1498 309.7888 -65046.6386 -65063.0240 310.6887 114.1332 134.0689 459199.6368 -148.6314 -150.0790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 840000 WRITING COORDINATES TO DCD FILE AT STEP 840000 WRITING COORDINATES TO RESTART FILE AT STEP 840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 840050 61.2865 32.3519 218.098 32.3519 -203.332 182.088 218.098 182.088 -305.52 GPRESSURE: 840050 3.79664 20.2853 269.991 128.577 -50.9783 171.172 269.169 192.115 -348.79 PRESSAVG: 840050 12.8595 26.3291 -63.0427 26.3291 25.3205 -80.6638 -63.0427 -80.6638 40.3739 GPRESSAVG: 840050 11.6973 37.3491 -57.4522 34.1752 30.6961 -76.9496 -51.247 -87.9937 38.8265 ENERGY: 840050 2896.3497 12621.6108 6519.6170 258.7550 -120803.3691 1297.2796 0.0000 0.0000 31907.9178 -65301.8392 310.7145 -65077.1269 -65084.3006 310.7994 -149.1884 -131.9906 459084.1210 26.1846 27.0733 PRESSURE: 840100 224.665 -64.7225 80.1178 -64.7225 -14.6241 -8.06565 80.1178 -8.06565 90.1429 GPRESSURE: 840100 193.298 -226.616 82.1441 -174.903 1.14953 -102.48 96.5046 76.9788 120.204 PRESSAVG: 840100 -116.204 -12.2356 38.8051 -12.2356 -17.1527 7.18136 38.8051 7.18136 75.5308 GPRESSAVG: 840100 -116.198 -13.9398 34.3841 -19.2196 -17.6601 -4.36936 32.7731 14.8456 74.8498 ENERGY: 840100 2877.8213 12450.4565 6573.7911 251.6559 -120903.2985 1393.0371 0.0000 0.0000 32023.5021 -65333.0345 311.8401 -65113.4118 -65101.8330 310.6789 100.0613 104.8838 459300.6235 -19.2753 -19.6694 PRESSURE: 840150 -602.973 76.8961 -78.2679 76.8961 264.961 129.537 -78.2679 129.537 -201.836 GPRESSURE: 840150 -555.952 -97.8931 23.5142 110.022 174.573 125.102 -97.7699 9.86359 -82.7644 PRESSAVG: 840150 -189.731 147.829 70.688 147.829 -141.054 37.1444 70.688 37.1444 -39.4719 GPRESSAVG: 840150 -193.801 133.806 81.9312 145.122 -143.993 38.1379 67.3279 30.4892 -37.2336 ENERGY: 840150 2862.2430 12350.9807 6540.6270 231.5788 -120766.1618 1318.2379 0.0000 0.0000 31849.4375 -65613.0569 310.1451 -65391.0384 -65389.9721 310.0527 -179.9494 -154.7146 459019.1159 -123.4190 -125.0092 PRESSURE: 840200 -131.361 121.118 -65.3659 121.118 -220.32 113.126 -65.3659 113.126 424.079 GPRESSURE: 840200 -59.4303 66.5365 11.0771 84.6928 -141.182 143.408 -76.884 183.931 321.58 PRESSAVG: 840200 -64.7136 -35.1329 51.4901 -35.1329 -4.36678 -130.182 51.4901 -130.182 27.2213 GPRESSAVG: 840200 -62.2798 -22.7954 40.4492 -33.7462 -12.2156 -131.336 55.4891 -123.719 31.7082 ENERGY: 840200 2837.0695 12544.6820 6541.2018 258.3086 -120996.4655 1295.6869 0.0000 0.0000 31913.3139 -65606.2027 310.7671 -65384.8582 -65381.3758 309.4744 24.1328 40.3224 458722.2172 -13.9530 -14.2624 PRESSURE: 840250 -6.18362 -124.949 -181.801 -124.949 -104.088 212.668 -181.801 212.668 -222.857 GPRESSURE: 840250 39.9001 -146.443 -106.683 -96.2357 -123.857 287.825 -135.598 47.1335 -158.301 PRESSAVG: 840250 39.0045 51.0449 41.7463 51.0449 14.8211 92.7583 41.7463 92.7583 -77.1726 GPRESSAVG: 840250 38.8773 37.1426 48.5644 58.3227 18.579 102.141 36.1078 83.427 -87.1788 ENERGY: 840250 2940.2346 12603.5980 6552.2337 250.5752 -121174.2569 1558.8767 0.0000 0.0000 31662.6035 -65606.1352 308.3257 -65388.6456 -65372.0644 309.7070 -111.0429 -80.7525 458913.4943 -7.7823 -9.9075 PRESSURE: 840300 -78.9625 64.2564 -17.1586 64.2564 307.369 144.981 -17.1586 144.981 -186.851 GPRESSURE: 840300 -68.3845 -10.4265 49.192 142.157 351.296 162.359 202.273 69.098 -139.785 PRESSAVG: 840300 34.6263 -46.59 86.9141 -46.59 97.746 69.7472 86.9141 69.7472 1.22938 GPRESSAVG: 840300 31.2588 -43.7192 92.0114 -55.9001 94.9395 72.0901 93.32 78.7037 5.38923 ENERGY: 840300 2869.8016 12559.3022 6567.2732 257.1104 -121132.0479 1466.0458 0.0000 0.0000 31744.2545 -65668.2603 309.1208 -65446.0657 -65445.9413 310.4016 13.8519 47.7089 458787.0611 44.5339 43.8625 PRESSURE: 840350 387.898 58.581 156.691 58.581 63.38 -150.706 156.691 -150.706 303.288 GPRESSURE: 840350 345.516 -15.5262 314.209 93.5998 173.332 -122.349 135.093 -24.6221 295.708 PRESSAVG: 840350 -100.962 -82.9829 11.2068 -82.9829 118.272 -48.4999 11.2068 -48.4999 -7.44303 GPRESSAVG: 840350 -95.1671 -84.1069 7.70281 -80.247 117.155 -43.6947 18.7873 -45.5635 -7.14803 ENERGY: 840350 2858.7815 12585.8336 6582.7714 267.1342 -121285.2002 1497.3283 0.0000 0.0000 31799.7384 -65693.6128 309.6611 -65470.0819 -65475.2722 309.4809 251.5218 271.5188 458291.2387 3.2890 4.9465 LDB: TIME 2556.96 LOAD: AVG 2.65913 MAX 2.78065 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.808168 LDB: TIME 2556.96 LOAD: AVG 2.65913 MAX 2.70649 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.808168 PRESSURE: 840400 -49.2264 -293.059 222.037 -293.059 -55.0339 325.91 222.037 325.91 117.918 GPRESSURE: 840400 -28.3975 -312.039 219.785 -370.753 3.63947 103.781 245.291 310.076 64.4831 PRESSAVG: 840400 136.194 -37.1208 53.2774 -37.1208 39.5514 118.148 53.2774 118.148 6.31457 GPRESSAVG: 840400 138.632 -27.2021 42.6216 -32.2365 38.9238 105.009 45.9844 117.974 3.68542 ENERGY: 840400 2895.6842 12500.6150 6573.8600 282.1253 -121204.1736 1553.7228 0.0000 0.0000 31729.0011 -65669.1652 308.9723 -65447.3481 -65444.1990 309.9997 4.5526 13.2417 458570.1705 60.6865 60.4138 PRESSURE: 840450 -186.169 -30.9062 62.8698 -30.9062 24.2274 197.637 62.8698 197.637 5.08204 GPRESSURE: 840450 -53.4717 -53.3436 71.0085 -150.832 45.447 118.101 179.711 292.742 -47.4486 PRESSAVG: 840450 58.8062 -136.387 -29.5575 -136.387 181.032 8.83819 -29.5575 8.83819 47.5217 GPRESSAVG: 840450 57.9378 -147.892 -27.819 -138.728 190.096 15.8287 -22.1806 6.78275 42.7244 ENERGY: 840450 2889.8596 12624.9329 6545.4190 270.9364 -121152.9082 1475.1551 0.0000 0.0000 31748.7964 -65597.8087 309.1650 -65372.8752 -65381.1667 310.6049 -52.2866 -18.4911 458364.0469 95.7866 96.9193 PRESSURE: 840500 0.974096 -79.4868 50.079 -79.4868 -477.278 -193.013 50.079 -193.013 -663.401 GPRESSURE: 840500 -97.9407 25.5399 186.058 -28.3181 -387.363 -147.517 -237.681 -273.012 -539.04 PRESSAVG: 840500 35.4343 15.2217 142.5 15.2217 -93.9865 26.134 142.5 26.134 1.29958 GPRESSAVG: 840500 29.9079 27.0519 153.456 13.6473 -91.1419 26.6908 132.243 27.4432 1.966 TIMING: 840500 CPU: 2553.11, 0.0288823/step Wall: 2553.11, 0.0288823/step, 1.29569 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: 840500 2929.6469 12468.8103 6546.9881 267.3486 -120857.1854 1157.3634 0.0000 0.0000 31890.1978 -65596.8301 310.5420 -65373.5511 -65374.8097 310.3698 -379.9018 -341.4481 458774.2034 -19.0842 -19.7560 PRESSURE: 840550 -12.4358 97.08 115.744 97.08 182.203 211.327 115.744 211.327 250.785 GPRESSURE: 840550 109.273 17.0789 65.4629 -47.8379 76.4641 51.6832 100.698 347.562 301.736 PRESSAVG: 840550 -49.194 -23.1144 28.0702 -23.1144 -26.5089 0.307484 28.0702 0.307484 -28.2419 GPRESSAVG: 840550 -54.2935 -25.307 21.2834 -25.9732 -27.3651 1.45802 14.2671 2.14904 -16.7833 ENERGY: 840550 2833.9230 12361.2842 6563.1984 286.1834 -121228.4456 1582.9798 0.0000 0.0000 31915.7133 -65685.1635 310.7904 -65459.7928 -65470.1969 310.5373 140.1841 162.4909 458108.6050 -34.6483 -32.8140 PRESSURE: 840600 -199.63 59.6053 50.4463 59.6053 -274.096 -103.932 50.4463 -103.932 7.74297 GPRESSURE: 840600 -119.517 -5.06338 -55.7213 187.907 -251.692 -160.576 75.3428 -169.558 -29.9456 PRESSAVG: 840600 -155.943 137.481 -52.1574 137.481 -73.8015 21.5922 -52.1574 21.5922 -31.3242 GPRESSAVG: 840600 -144.786 129.083 -57.0791 135.77 -76.5805 21.4733 -37.7067 17.6667 -41.3444 ENERGY: 840600 2866.9946 12518.6098 6518.7505 271.7554 -121185.4849 1275.6711 0.0000 0.0000 32001.2754 -65732.4281 311.6236 -65509.6036 -65512.5493 310.6307 -155.3275 -133.7181 457818.4764 -87.0229 -87.5703 PRESSURE: 840650 183.136 97.0764 -345.404 97.0764 7.25559 -113.119 -345.404 -113.119 326.412 GPRESSURE: 840650 81.0355 24.6835 -317.732 103.88 90.7445 73.3024 -264.711 -20.6252 388.634 PRESSAVG: 840650 -2.6888 -5.78333 -33.3629 -5.78333 143.134 34.69 -33.3629 34.69 141.323 GPRESSAVG: 840650 -10.0432 -5.92801 -36.3261 5.69577 149.441 37.5677 -32.0843 39.7856 150.637 ENERGY: 840650 2860.1877 12580.6003 6588.1718 265.3862 -121357.2369 1516.4339 0.0000 0.0000 31729.0913 -65817.3657 308.9731 -65597.7805 -65587.3243 309.7061 172.2677 186.8048 457589.1992 93.9230 96.6782 PRESSURE: 840700 -70.0683 -204.469 252.548 -204.469 -218.821 -42.1813 252.548 -42.1813 213.708 GPRESSURE: 840700 -13.7157 -281.409 165.265 -43.7023 -136.289 -15.141 261.354 -92.9609 203.114 PRESSAVG: 840700 179.211 57.2306 45.802 57.2306 -72.4474 73.4602 45.802 73.4602 -37.4946 GPRESSAVG: 840700 184.548 44.6543 47.9486 59.2872 -80.5455 74.1077 49.8884 74.196 -30.4996 ENERGY: 840700 2905.2847 12567.7732 6508.3121 264.1602 -121412.4470 1529.7370 0.0000 0.0000 31812.9722 -65824.2075 309.7900 -65600.1860 -65604.6886 310.0298 -25.0604 17.7032 456753.7554 23.0897 24.5010 PRESSURE: 840750 383.525 -23.352 -78.2387 -23.352 600.071 400.801 -78.2387 400.801 -105.724 GPRESSURE: 840750 414.872 -6.28309 -25.6017 -133.786 580.084 307.925 -94.566 244.223 -83.712 PRESSAVG: 840750 100.561 -166.069 -97.2592 -166.069 188.44 -36.4087 -97.2592 -36.4087 6.18697 GPRESSAVG: 840750 100.675 -152.425 -96.9639 -172.29 193.368 -35.7968 -97.5675 -44.4272 0.411227 ENERGY: 840750 2847.7011 12461.8341 6529.4391 268.1773 -121166.1737 1493.7218 0.0000 0.0000 31702.0391 -65863.2613 308.7097 -65640.4614 -65639.2748 309.5471 292.6241 303.7480 456320.5608 98.3960 98.1516 PRESSURE: 840800 408.431 -72.4575 -65.5048 -72.4575 -17.9388 192.762 -65.5048 192.762 -594.437 GPRESSURE: 840800 435.638 26.1302 -135.702 -129.252 41.0164 184.74 -45.384 257.432 -608.899 PRESSAVG: 840800 242.151 -41.9142 -73.4683 -41.9142 193.525 90.9186 -73.4683 90.9186 61.8593 GPRESSAVG: 840800 234.616 -42.8 -80.1003 -42.9029 198.49 79.883 -72.741 94.2394 60.705 ENERGY: 840800 2831.8238 12543.3815 6528.4050 263.8971 -121120.8449 1400.5050 0.0000 0.0000 31599.7276 -65953.1048 307.7134 -65728.5464 -65735.4119 309.6312 -67.9814 -44.0817 456923.5313 165.8451 164.6037 PRESSURE: 840850 175.725 -7.5658 47.1713 -7.5658 205.275 -93.091 47.1713 -93.091 35.9167 GPRESSURE: 840850 158.606 152.55 281.033 -82.7909 265.391 -49.0494 81.9962 -40.0826 102.144 PRESSAVG: 840850 51.0151 110.471 -58.741 110.471 345.56 30.5339 -58.741 30.5339 41.2156 GPRESSAVG: 840850 57.262 110.342 -41.6861 101.788 339.601 27.5406 -62.1805 39.0339 42.4621 ENERGY: 840850 2896.6868 12529.5507 6536.2737 252.7497 -121291.1491 1520.1260 0.0000 0.0000 31693.1729 -65862.5892 308.6234 -65640.8142 -65638.1780 308.8853 138.9723 175.3805 457343.6410 145.9301 146.4418 PRESSURE: 840900 -210.813 109.701 417.694 109.701 313.566 23.9066 417.694 23.9066 36.7413 GPRESSURE: 840900 -193.968 188.898 464.855 4.64756 351.214 73.0067 395.555 -53.2189 76.8066 PRESSAVG: 840900 141.411 -34.8168 90.9292 -34.8168 53.1267 -4.28297 90.9292 -4.28297 -83.181 GPRESSAVG: 840900 130.483 -27.3693 84.2342 -26.8278 64.6773 16.4094 90.1482 -13.0215 -84.8073 ENERGY: 840900 2918.6138 12401.2639 6540.4167 269.8991 -121451.5069 1528.6358 0.0000 0.0000 31919.7456 -65872.9320 310.8297 -65652.0911 -65648.5108 309.5810 46.4982 78.0176 457341.1597 37.1188 36.7845 PRESSURE: 840950 113.965 -73.1851 -179.153 -73.1851 282.966 -125.426 -179.153 -125.426 317.939 GPRESSURE: 840950 208.072 -54.1032 -50.8315 -103.921 271.322 -152.439 -129.042 -11.2889 339.007 PRESSAVG: 840950 76.6554 17.5308 140.307 17.5308 181.229 6.59945 140.307 6.59945 -71.0526 GPRESSAVG: 840950 80.8146 2.8837 128.252 13.5522 170.841 -4.98281 153.213 14.7024 -63.246 ENERGY: 840950 2802.3767 12390.7413 6534.3031 258.6517 -121155.5611 1458.6011 0.0000 0.0000 31940.2161 -65770.6711 311.0290 -65552.4978 -65537.1262 309.7423 238.2898 272.8004 457108.8187 62.2772 62.8033 WRITING COORDINATES TO DCD FILE AT STEP 841000 WRITING COORDINATES TO RESTART FILE AT STEP 841000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 841000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 841000 -138.307 -338.657 27.3077 -338.657 -34.437 -200.006 27.3077 -200.006 -192.363 GPRESSURE: 841000 -100.689 -273.186 117.132 -309.166 79.0403 -205.619 170.711 -110.679 -240.575 PRESSAVG: 841000 -28.2219 23.3153 25.7411 23.3153 161.13 -46.3749 25.7411 -46.3749 41.6114 GPRESSAVG: 841000 -29.1918 30.9633 35.9996 8.52952 167.923 -34.0952 27.6299 -48.6423 37.7348 TIMING: 841000 CPU: 2567.48, 0.0287336/step Wall: 2567.48, 0.0287336/step, 1.28503 hours remaining, 81794 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 841000 2901.8346 12413.1415 6565.5389 272.8114 -120889.9682 1235.9257 0.0000 0.0000 31740.4486 -65760.2675 309.0837 -65537.5429 -65538.6356 309.5727 -121.7023 -87.4079 457338.4022 58.1730 58.8219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 841000 PRESSURE: 841050 -392.72 99.5954 222.412 99.5954 142.548 13.4697 222.412 13.4697 119.358 GPRESSURE: 841050 -344.404 79.525 140.513 150.367 128.875 -59.1389 304.757 -83.0595 195.066 PRESSAVG: 841050 -85.9762 -106.932 58.6919 -106.932 122.238 -0.986312 58.6919 -0.986312 27.3639 GPRESSAVG: 841050 -82.4546 -105.482 58.63 -91.7601 120.813 -4.35259 49.038 1.92035 26.9756 ENERGY: 841050 2903.2823 12492.7002 6574.5555 295.6816 -121221.8594 1466.7096 0.0000 0.0000 31645.3172 -65843.6128 308.1574 -65618.0806 -65625.8139 309.3356 -43.6049 -6.8206 457692.3231 21.2085 21.7779 PRESSURE: 841100 -4.8108 -91.0433 118.541 -91.0433 -305.11 116.233 118.541 116.233 256.33 GPRESSURE: 841100 7.82216 -222.543 66.2566 -2.39508 -256.995 33.5677 96.8439 20.7257 280.927 PRESSAVG: 841100 163.515 -106.578 -26.0294 -106.578 36.5006 -3.12979 -26.0294 -3.12979 -113.458 GPRESSAVG: 841100 164.586 -118.388 -31.1318 -103.109 26.3991 -1.53999 -15.1946 -9.2959 -108.862 ENERGY: 841100 2968.6156 12513.2160 6541.7882 255.9103 -121376.7403 1599.5905 0.0000 0.0000 31744.6968 -65752.9230 309.1251 -65527.9466 -65535.2249 309.4279 -17.8637 10.5847 457385.9620 28.8524 27.3744 PRESSURE: 841150 -1.96299 -264.245 92.352 -264.245 336.067 88.6155 92.352 88.6155 -78.7244 GPRESSURE: 841150 108.482 -287.517 66.0766 -194.248 373.081 -39.4682 150.416 99.7117 -122.801 PRESSAVG: 841150 198.629 -129.498 80.7313 -129.498 166.359 25.2756 80.7313 25.2756 -15.9174 GPRESSAVG: 841150 202.54 -117.159 91.8418 -136.661 169.046 22.5469 68.9615 32.6333 -24.065 ENERGY: 841150 2882.9804 12427.2519 6569.0159 266.9301 -121344.0746 1551.7682 0.0000 0.0000 31880.2315 -65765.8965 310.4449 -65546.7362 -65532.1050 309.5904 85.1264 119.5871 457160.2844 116.3570 115.8402 PRESSURE: 841200 -45.2639 -66.7755 -113.314 -66.7755 -14.7155 -101.684 -113.314 -101.684 -4.18799 GPRESSURE: 841200 -58.936 -146.798 -149.06 9.75023 11.496 -226.21 -12.4863 -235.69 25.7199 PRESSAVG: 841200 124.804 -1.95191 -51.3432 -1.95191 124.336 -80.0532 -51.3432 -80.0532 80.4287 GPRESSAVG: 841200 121.3 -4.91919 -45.2155 2.56255 116.439 -80.817 -46.9956 -93.5599 87.3301 ENERGY: 841200 2925.3551 12506.8947 6498.1839 282.0629 -121162.0553 1428.3317 0.0000 0.0000 31688.3030 -65832.9239 308.5760 -65607.5221 -65617.2944 309.8712 -21.3891 -7.2400 458538.7710 109.8560 108.3566 PRESSURE: 841250 78.9792 149.44 161.032 149.44 -35.7238 -120.079 161.032 -120.079 -164.243 GPRESSURE: 841250 69.8313 107.304 176.474 129.266 15.8058 17.1257 144.064 -156.335 -126.195 PRESSAVG: 841250 132.897 -33.8069 90.6674 -33.8069 87.4474 14.2828 90.6674 14.2828 -105.317 GPRESSAVG: 841250 123.887 -31.0642 91.8293 -48.4123 93.0764 13.6153 92.1393 20.3227 -106.658 ENERGY: 841250 2936.8765 12419.3206 6510.9633 274.3952 -121152.7608 1434.1105 0.0000 0.0000 31814.4421 -65762.6526 309.8043 -65542.9224 -65533.0231 309.0658 -40.3291 -13.5195 458351.3628 38.3427 36.7686 PRESSURE: 841300 -177.8 71.6642 -66.7778 71.6642 115.203 253.028 -66.7778 253.028 -183.554 GPRESSURE: 841300 -135.177 80.8424 -170.48 322.159 37.6322 322.095 -46.0833 95.6352 -82.3239 PRESSAVG: 841300 -59.4698 -38.1731 -53.3054 -38.1731 -16.3456 0.566481 -53.3054 0.566481 -1.89343 GPRESSAVG: 841300 -49.9898 -48.0735 -63.0733 -24.5583 -15.5728 -3.13979 -61.7187 -3.54931 -7.81195 ENERGY: 841300 2882.9052 12485.0347 6564.5300 256.5836 -121152.7790 1511.0042 0.0000 0.0000 31771.0879 -65681.6333 309.3821 -65456.9054 -65468.5401 310.2748 -82.0500 -59.9561 458823.2722 -25.9029 -24.4582 PRESSURE: 841350 51.5414 161.777 121.989 161.777 -320.395 37.3548 121.989 37.3548 22.9853 GPRESSURE: 841350 50.1972 118.354 161.037 87.1179 -354.609 20.3358 -28.9054 188.323 84.2479 PRESSAVG: 841350 -17.0749 65.7936 -31.7629 65.7936 9.49214 35.1612 -31.7629 35.1612 -62.1 GPRESSAVG: 841350 -14.0562 71.7033 -30.8483 55.7248 4.95957 37.1221 -16.4031 41.5296 -51.2966 ENERGY: 841350 2932.3195 12412.2425 6518.9841 236.9004 -121000.8634 1353.8512 0.0000 0.0000 32043.9232 -65502.6425 312.0389 -65282.7321 -65276.5587 310.4160 -81.9560 -73.3879 458459.6143 -23.2276 -20.1311 PRESSURE: 841400 9.35927 20.3979 -12.7346 20.3979 3.10381 361.186 -12.7346 361.186 -0.347302 GPRESSURE: 841400 65.0721 42.0798 147.606 -12.5519 209.177 248.32 -92.4636 330.722 -118.84 PRESSAVG: 841400 -9.58926 107.357 -31.2084 107.357 24.6541 41.8922 -31.2084 41.8922 101.678 GPRESSAVG: 841400 -1.6183 110.286 -25.8922 110.83 35.718 45.5001 -40.5456 48.8393 87.7029 ENERGY: 841400 2920.1880 12495.0180 6520.6871 280.9989 -121101.8188 1345.8944 0.0000 0.0000 32093.9527 -65445.0797 312.5261 -65226.0182 -65213.5341 311.4426 4.0386 51.8028 458888.6858 38.9144 40.6009 PRESSURE: 841450 587.778 -100.193 68.015 -100.193 263.9 -20.2764 68.015 -20.2764 157.614 GPRESSURE: 841450 606.087 -38.7341 65.385 -265.721 271.422 -119.297 176.974 77.1909 236.599 PRESSAVG: 841450 142.38 -0.179531 68.1663 -0.179531 116.687 -54.1852 68.1663 -54.1852 59.6206 GPRESSAVG: 841450 135.711 0.956478 61.2467 -12.8173 118.167 -60.3672 63.7333 -59.8493 68.2099 ENERGY: 841450 2901.3054 12567.1274 6521.2545 272.2094 -121116.4865 1690.7694 0.0000 0.0000 31823.4008 -65340.4196 309.8915 -65114.2618 -65130.2941 311.6439 336.4307 371.3690 458655.6705 106.2293 107.3625 PRESSURE: 841500 -210.063 145.394 52.2007 145.394 135.776 -169.54 52.2007 -169.54 -507.894 GPRESSURE: 841500 -145.849 153.844 87.3221 14.4715 85.4866 28.7724 115.556 -91.3556 -425.565 PRESSAVG: 841500 -85.3187 -24.2574 -25.4688 -24.2574 52.2809 46.8064 -25.4688 46.8064 -90.1722 GPRESSAVG: 841500 -75.4207 -28.7233 -13.2093 -4.79599 46.869 50.3633 -22.6097 49.5402 -96.1829 TIMING: 841500 CPU: 2581.9, 0.0288434/step Wall: 2581.9, 0.0288434/step, 1.28594 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: 841500 2903.8918 12394.8791 6596.1677 284.9749 -120911.5171 1494.4616 0.0000 0.0000 31825.1994 -65411.9425 309.9090 -65193.0360 -65181.8830 310.2873 -194.0603 -161.9760 458963.7932 -41.0700 -41.5782 PRESSURE: 841550 -568.559 -179.687 -104.728 -179.687 -490.309 152.028 -104.728 152.028 -505.343 GPRESSURE: 841550 -610.465 -246.422 -118.625 -233.924 -438.2 -32.2232 -109.472 72.2224 -438.463 PRESSAVG: 841550 -37.4178 -31.1314 6.07798 -31.1314 -15.4999 -72.5705 6.07798 -72.5705 51.1198 GPRESSAVG: 841550 -44.0178 -20.5304 -4.14621 -48.0095 -9.24975 -68.8021 -10.3457 -79.8819 57.8661 ENERGY: 841550 2950.9121 12551.9692 6549.7013 268.7746 -120604.7266 1162.0631 0.0000 0.0000 31817.4946 -65303.8117 309.8340 -65082.5807 -65082.2607 310.2329 -521.4038 -495.7096 459017.0097 -0.5993 1.5328 PRESSURE: 841600 -185.642 289.99 -97.4926 289.99 29.5939 356.14 -97.4926 356.14 39.7245 GPRESSURE: 841600 -160.651 429.401 -125.897 161.579 99.5712 285.769 -108.353 195.052 51.1328 PRESSAVG: 841600 -190.361 47.6291 22.5979 47.6291 -44.0803 92.1017 22.5979 92.1017 74.1603 GPRESSAVG: 841600 -183.265 45.3831 20.9812 59.8457 -41.7058 87.7919 39.2625 91.0041 68.6785 ENERGY: 841600 2893.3059 12638.1812 6573.8807 264.2721 -120912.7572 1279.2208 0.0000 0.0000 31955.8394 -65308.0572 311.1812 -65086.3142 -65086.0010 311.5960 -38.7745 -3.3158 459676.4087 -53.4269 -52.0975 PRESSURE: 841650 -345.931 238.385 54.5636 238.385 52.8322 -219.817 54.5636 -219.817 -295.556 GPRESSURE: 841650 -306.526 287.679 -9.47693 -26.1514 111.885 -106.91 21.2 -127.429 -344.636 PRESSAVG: 841650 -176.205 -44.5831 5.72163 -44.5831 70.8109 101.601 5.72163 101.601 -61.5387 GPRESSAVG: 841650 -184.5 -56.3782 1.58718 -55.3498 69.1393 110.776 -3.91909 103.054 -55.561 ENERGY: 841650 2962.6026 12510.8201 6593.1290 264.8614 -120942.5635 1417.0505 0.0000 0.0000 31893.1700 -65300.9299 310.5709 -65074.8385 -65091.0754 311.8040 -196.2184 -179.7588 459061.9143 -55.6442 -56.9740 PRESSURE: 841700 -181.58 77.0238 -88.2995 77.0238 -98.2451 378.62 -88.2995 378.62 -64.8398 GPRESSURE: 841700 -241.281 167.167 101.577 122.471 -101.662 389.168 -8.12203 314.85 66.4342 PRESSAVG: 841700 -133.371 1.81105 -34.1127 1.81105 120.815 189.77 -34.1127 189.77 6.6762 GPRESSAVG: 841700 -141.556 8.71718 -23.642 1.99978 120.799 185.782 -20.4482 200.619 10.057 ENERGY: 841700 2880.6995 12538.3456 6524.0841 249.1677 -120663.7027 1258.8711 0.0000 0.0000 31981.8572 -65230.6776 311.4345 -65006.4719 -65014.6171 311.6435 -114.8883 -92.1698 459040.4624 -1.9602 -3.5666 PRESSURE: 841750 0.0940331 -134.28 138.227 -134.28 -300.142 84.918 138.227 84.918 234.267 GPRESSURE: 841750 -33.828 -138.619 72.3704 -82.3755 -310.319 83.4537 45.9461 -87.0182 342.83 PRESSAVG: 841750 -93.6875 -39.3664 36.4026 -39.3664 75.9939 50.7547 36.4026 50.7547 88.9571 GPRESSAVG: 841750 -82.8234 -42.4118 31.944 -29.0545 70.3776 55.4333 31.2704 28.5171 86.2775 ENERGY: 841750 2886.0324 12483.3831 6554.8910 288.5470 -120717.5749 1280.6599 0.0000 0.0000 31916.5481 -65307.5133 310.7986 -65084.0513 -65086.2513 311.3420 -21.9271 -0.4390 458863.3355 23.7545 24.6106 PRESSURE: 841800 -364.524 -78.0621 230.115 -78.0621 38.5574 -370.275 230.115 -370.275 134.375 GPRESSURE: 841800 -277.256 2.86845 292.882 -235.97 -25.8001 -259.497 199.632 -330.059 239.372 PRESSAVG: 841800 -349.151 -63.32 74.0496 -63.32 -109.443 -182.013 74.0496 -182.013 27.2323 GPRESSAVG: 841800 -347.604 -57.1394 78.0169 -68.4991 -110.228 -180.482 73.4025 -170.147 25.5782 ENERGY: 841800 2909.8590 12528.4525 6568.7264 256.9841 -120528.1744 1275.7238 0.0000 0.0000 31600.6140 -65387.8145 307.7220 -65165.0305 -65164.6699 310.3463 -63.8639 -21.2281 459277.3733 -143.7871 -144.0849 PRESSURE: 841850 -379.754 -84.4809 263.236 -84.4809 -766.92 32.5527 263.236 32.5527 -469.863 GPRESSURE: 841850 -432.297 -104.32 364.407 -50.1074 -646.3 82.6237 204.366 76.7943 -411.279 PRESSAVG: 841850 -153.981 -25.8153 -109.79 -25.8153 -253.073 17.1907 -109.79 17.1907 -105.399 GPRESSAVG: 841850 -162.634 -34.4608 -102.963 -20.7988 -246.366 21.6553 -111.394 8.66095 -97.5365 ENERGY: 841850 2883.7013 12551.3221 6586.4084 258.8104 -120436.8179 1008.7645 0.0000 0.0000 31689.6881 -65458.1230 308.5894 -65234.9362 -65238.3351 309.5709 -538.8456 -496.6249 459600.6450 -170.8177 -168.8456 PRESSURE: 841900 -517.547 177.057 -201.306 177.057 387.504 -124.542 -201.306 -124.542 144.91 GPRESSURE: 841900 -424.064 95.831 -248.795 234.253 298.741 -120.211 -66.3484 -134.686 154.243 PRESSAVG: 841900 -260.315 -7.36836 74.8963 -7.36836 37.5105 -98.1636 74.8963 -98.1636 -0.0629966 GPRESSAVG: 841900 -257.261 -15.9262 75.3046 -5.36971 30.9229 -105.311 82.6614 -88.1026 -1.70552 ENERGY: 841900 2849.6419 12418.8386 6627.3808 243.3290 -121107.0969 1365.0192 0.0000 0.0000 32138.9259 -65463.9617 312.9640 -65242.2378 -65239.7867 310.9606 4.9560 9.6402 458595.8598 -74.2892 -76.0145 PRESSURE: 841950 -485.912 445.143 114.328 445.143 -431.161 -202.311 114.328 -202.311 -366.047 GPRESSURE: 841950 -571.349 267.194 146.504 427.511 -314.138 -160.112 148.394 -235.735 -317.697 PRESSAVG: 841950 -79.5269 -80.077 40.2564 -80.077 21.5002 86.5966 40.2564 86.5966 20.4689 GPRESSAVG: 841950 -79.4828 -75.506 48.1166 -71.4395 29.5962 85.9701 36.9045 82.7493 11.965 ENERGY: 841950 2881.0548 12536.2064 6596.6303 251.6575 -120772.0741 1384.2498 0.0000 0.0000 31671.8099 -65450.4654 308.4153 -65227.4750 -65228.6754 310.8745 -427.7065 -401.0612 459612.8119 -12.5193 -12.6405 PRESSURE: 842000 -94.6355 -97.7321 275.809 -97.7321 411.034 307.646 275.809 307.646 189.22 GPRESSURE: 842000 -74.2147 -241.073 61.197 -152.552 410.954 205.903 350.105 148.064 277.608 PRESSAVG: 842000 -325.609 35.0605 -119.62 35.0605 -43.238 5.96737 -119.62 5.96737 -202.808 GPRESSAVG: 842000 -324.223 49.1615 -128.521 21.3895 -48.8672 -4.2639 -112.957 10.8123 -202.108 TIMING: 842000 CPU: 2596.35, 0.0289036/step Wall: 2596.35, 0.0289036/step, 1.2846 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: 842000 2876.6121 12621.0052 6565.8817 265.5310 -121061.6314 1486.5851 0.0000 0.0000 31753.7606 -65492.2558 309.2134 -65267.5893 -65276.2896 310.2365 168.5397 204.7826 459133.1832 -190.5515 -191.7329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 842000 WRITING COORDINATES TO DCD FILE AT STEP 842000 WRITING COORDINATES TO RESTART FILE AT STEP 842000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 842000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 842050 202.957 -131.557 185.796 -131.557 -62.1871 -142.845 185.796 -142.845 119.965 GPRESSURE: 842050 195.429 -161.43 177.445 -5.5974 33.0372 -91.096 166.415 -29.4227 112.298 PRESSAVG: 842050 70.4653 -1.00947 124.281 -1.00947 20.7547 -133.925 124.281 -133.925 -1.98868 GPRESSAVG: 842050 73.9574 -6.3863 129.161 0.786893 20.0106 -123.924 121.054 -146.298 -2.97138 ENERGY: 842050 2862.4566 12511.4980 6521.5869 252.1437 -120906.2958 1322.0039 0.0000 0.0000 31851.9952 -65584.6115 310.1700 -65357.5516 -65376.5408 310.1759 86.9117 113.5878 458405.2131 29.7438 30.3322 PRESSURE: 842100 -172.9 4.49108 -229.022 4.49108 5.97405 -5.34325 -229.022 -5.34325 90.1585 GPRESSURE: 842100 -220.603 -14.8644 -280.28 -72.2839 116.199 -28.9546 -119.302 -2.69533 76.6355 PRESSAVG: 842100 17.0505 -32.0218 -74.4326 -32.0218 -15.9156 -59.3342 -74.4326 -59.3342 14.771 GPRESSAVG: 842100 16.5963 -32.8957 -77.2724 -22.9345 -13.4719 -59.6645 -74.429 -38.069 15.7533 ENERGY: 842100 2978.3911 12387.4183 6578.6233 250.5024 -120923.0567 1335.9916 0.0000 0.0000 31755.0687 -65637.0613 309.2261 -65418.0731 -65407.6567 309.0256 -25.5892 -9.2563 458932.4228 5.3020 6.2925 PRESSURE: 842150 -8.20275 277.04 10.8745 277.04 -237.732 -63.1277 10.8745 -63.1277 352.264 GPRESSURE: 842150 84.9417 212.28 -37.007 332.917 -225.22 -149.865 47.8121 -71.0816 317.646 PRESSAVG: 842150 204.834 -76.0228 -103.061 -76.0228 35.0576 54.352 -103.061 54.352 90.6809 GPRESSAVG: 842150 210.055 -74.9791 -96.3196 -81.7041 31.8731 48.8435 -108.846 40.4042 94.3672 ENERGY: 842150 2871.7573 12681.1394 6574.8150 258.4944 -121108.1767 1377.0538 0.0000 0.0000 31701.0473 -65643.8694 308.7001 -65417.2265 -65436.1254 309.7477 35.4432 59.1225 458518.6119 110.1907 112.0986 PRESSURE: 842200 -152.441 116.198 -160.927 116.198 -232.151 -34.1657 -160.927 -34.1657 152.219 GPRESSURE: 842200 -158.724 99.2266 -105.052 34.473 -171.041 55.0407 -177.246 15.5404 225.604 PRESSAVG: 842200 -63.4624 115.398 -26.52 115.398 -162.296 -2.54689 -26.52 -2.54689 -3.95979 GPRESSAVG: 842200 -62.7 114.9 -37.4429 117.741 -166.544 -3.68975 -19.3846 -4.32271 -7.15612 ENERGY: 842200 2840.4279 12506.1079 6541.5724 253.9555 -121013.3918 1441.5336 0.0000 0.0000 31742.1663 -65687.6282 309.1005 -65467.4452 -65464.9679 309.4726 -77.4577 -34.7204 458147.9136 -76.5727 -78.7999 PRESSURE: 842250 148.102 -135.347 122.187 -135.347 -242.665 68.3507 122.187 68.3507 181.943 GPRESSURE: 842250 187.583 -83.7587 328.791 -150.984 -231.717 -1.74551 17.717 -79.716 197.636 PRESSAVG: 842250 72.3595 -26.5767 6.37305 -26.5767 -174.816 123.195 6.37305 123.195 -84.4758 GPRESSAVG: 842250 71.3486 -27.9608 13.497 -16.0682 -175.747 118.016 7.47106 126.669 -83.7169 ENERGY: 842250 2823.2743 12469.6640 6534.0477 275.9173 -121219.8953 1551.7981 0.0000 0.0000 31914.2875 -65650.9065 310.7766 -65430.9378 -65426.0568 309.6854 29.1268 51.1672 457832.0856 -62.3109 -62.7049 PRESSURE: 842300 180.519 66.7999 370.47 66.7999 -358.226 103.096 370.47 103.096 -266.058 GPRESSURE: 842300 228.827 14.8799 374.899 -91.1025 -271.419 56.3564 306.395 18.7567 -227.979 PRESSAVG: 842300 127.387 -44.774 53.6829 -44.774 -11.0915 -37.1365 53.6829 -37.1365 55.9029 GPRESSAVG: 842300 123.558 -45.214 62.8591 -37.2038 -4.02488 -33.5878 51.9218 -35.2133 48.9275 ENERGY: 842300 2975.6765 12495.6602 6534.3378 239.6643 -120902.2796 1420.7430 0.0000 0.0000 31575.3020 -65660.8959 307.4756 -65436.7595 -65446.4375 309.6492 -147.9218 -90.1904 458786.5137 57.3994 56.1536 PRESSURE: 842350 -814.584 -156.903 -123.215 -156.903 -107.905 -335.045 -123.215 -335.045 101.591 GPRESSURE: 842350 -685.318 -78.8857 -235.721 -237.719 -158.328 -237.08 -26.527 -290.149 112.296 PRESSAVG: 842350 -367.496 -61.8108 -18.9567 -61.8108 -244.359 67.9348 -18.9567 67.9348 -47.8313 GPRESSAVG: 842350 -367.509 -55.5656 -31.3598 -78.5955 -243.621 77.3208 -11.158 60.7139 -39.8482 ENERGY: 842350 2844.8503 12547.6735 6544.3282 262.1894 -120740.4142 1176.8998 0.0000 0.0000 31644.1747 -65720.2983 308.1462 -65498.4619 -65502.3566 308.6901 -273.6323 -243.7834 459466.9094 -219.8954 -216.9930 PRESSURE: 842400 208.702 -191.428 -24.2631 -191.428 -49.6381 247.426 -24.2631 247.426 -88.06 GPRESSURE: 842400 221.489 -103.849 -63.0236 -99.0936 -56.4478 292.637 -4.14166 60.2792 1.28075 PRESSAVG: 842400 -166.332 -36.4024 -76.6738 -36.4024 -133.214 64.9301 -76.6738 64.9301 -51.5236 GPRESSAVG: 842400 -166.632 -27.6682 -74.6207 -45.7453 -135.927 58.1835 -74.3412 65.8902 -50.3083 ENERGY: 842400 2817.5871 12466.1255 6525.3563 247.5140 -121011.5342 1342.4678 0.0000 0.0000 31928.9394 -65683.5440 310.9192 -65466.1077 -65453.0359 309.5753 23.6679 55.4407 459413.7525 -117.0232 -117.6224 PRESSURE: 842450 155.08 -242.756 69.2846 -242.756 -133.259 -226.779 69.2846 -226.779 270.024 GPRESSURE: 842450 191.975 -109.238 -15.7331 -250.76 -91.6111 -313.805 -45.141 -46.0282 291.223 PRESSAVG: 842450 16.9403 -52.7269 62.44 -52.7269 67.9195 71.4969 62.44 71.4969 -57.5114 GPRESSAVG: 842450 15.5728 -50.6221 61.143 -43.7079 74.2157 60.4882 49.3937 70.642 -60.65 ENERGY: 842450 2831.7264 12375.1931 6544.1061 263.6803 -121006.2740 1356.2543 0.0000 0.0000 31928.9970 -65706.3169 310.9198 -65487.6860 -65476.5490 309.4826 97.2819 130.5290 459016.9951 9.1162 9.7128 PRESSURE: 842500 -131.952 0.225399 59.1503 0.225399 -210.867 198.78 59.1503 198.78 -44.8281 GPRESSURE: 842500 -103.911 -90.2089 175.198 135.417 -127.583 119.462 79.0053 164.418 -70.9379 PRESSAVG: 842500 72.9473 -46.7947 -3.20233 -46.7947 9.57202 18.4947 -3.20233 18.4947 164.006 GPRESSAVG: 842500 74.6288 -52.1551 6.60756 -43.5194 -0.60968 14.2653 -3.09941 16.768 164.195 TIMING: 842500 CPU: 2610.9, 0.0290904/step Wall: 2610.9, 0.0290904/step, 1.28887 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: 842500 2857.2164 12464.6480 6567.4117 253.6451 -121359.5366 1649.7616 0.0000 0.0000 31957.8233 -65609.0306 311.2005 -65385.7438 -65396.6980 310.3689 -129.2158 -100.8108 459128.3108 82.1751 79.4047 PRESSURE: 842550 -125.68 -138.941 -75.6349 -138.941 367.227 91.5546 -75.6349 91.5546 132.906 GPRESSURE: 842550 -116.087 -158.488 -91.1701 -273.54 373.437 107.611 42.0417 -12.547 181.734 PRESSAVG: 842550 -141.899 -4.91167 76.8314 -4.91167 -183.655 144.068 76.8314 144.068 -39.1774 GPRESSAVG: 842550 -150.459 1.10649 68.6099 -18.8124 -175.842 154.145 81.739 155.106 -35.6801 ENERGY: 842550 2819.9582 12445.6943 6609.2073 255.7554 -120833.9622 1312.0745 0.0000 0.0000 31844.7342 -65546.5384 310.0993 -65325.8966 -65325.5443 309.9890 124.8176 146.3611 460055.1241 -121.5770 -120.6602 PRESSURE: 842600 -157.75 -48.0809 158.985 -48.0809 164.164 160.865 158.985 160.865 -61.3772 GPRESSURE: 842600 -141.796 -37.1691 129.993 -10.6295 190.061 96.043 234.185 74.8531 -58.2084 PRESSAVG: 842600 -85.2006 -87.3448 -2.66819 -87.3448 -117.218 38.9249 -2.66819 38.9249 -39.8921 GPRESSAVG: 842600 -82.1473 -87.4209 6.6603 -73.623 -108.934 32.9947 -4.22833 27.051 -46.7154 ENERGY: 842600 2922.6704 12472.4633 6543.7590 256.7564 -120804.5309 1259.6387 0.0000 0.0000 31857.3023 -65491.9408 310.2216 -65273.4729 -65264.3202 308.8611 -18.3209 -3.3145 459355.2924 -80.7704 -79.2655 PRESSURE: 842650 -329.363 111.748 -48.5888 111.748 105.869 -255.558 -48.5888 -255.558 124.06 GPRESSURE: 842650 -360.598 160.004 -25.92 -31.6561 124.524 -85.0454 -40.4352 -191.212 166.488 PRESSAVG: 842650 -30.9991 -55.2367 -72.8582 -55.2367 -77.1351 -156.912 -72.8582 -156.912 110.827 GPRESSAVG: 842650 -33.198 -67.4039 -81.1308 -50.6803 -89.7348 -150.726 -72.9988 -156.61 115.197 ENERGY: 842650 2956.7190 12418.4234 6517.3577 269.5143 -120664.4865 1211.1454 0.0000 0.0000 31713.2310 -65578.0956 308.8187 -65356.6432 -65358.1535 308.9524 -33.1446 -23.1953 460097.6998 0.8976 -2.5786 PRESSURE: 842700 -284.651 -204.846 168.318 -204.846 94.1463 108.306 168.318 108.306 17.7455 GPRESSURE: 842700 -351.266 -52.9393 140.446 -334.773 194.812 35.4428 116.797 87.0073 72.9508 PRESSAVG: 842700 -120.148 -7.58419 33.4178 -7.58419 -164.754 145.143 33.4178 145.143 30.6928 GPRESSAVG: 842700 -119.68 1.98459 36.4006 -8.79622 -169.664 139.27 33.5429 144.778 34.1728 ENERGY: 842700 2878.7034 12307.1661 6534.4703 256.5743 -121103.1458 1476.7912 0.0000 0.0000 31868.0317 -65781.4088 310.3261 -65558.5239 -65564.1957 308.9003 -57.5863 -27.8343 459828.8992 -84.7363 -85.0570 PRESSURE: 842750 213.873 122.03 38.5257 122.03 352.337 162.535 38.5257 162.535 520.33 GPRESSURE: 842750 239.487 68.4116 174.681 180.422 376.276 156.788 173.843 69.7682 619.586 PRESSAVG: 842750 4.94803 -115.539 106.381 -115.539 34.2876 8.88185 106.381 8.88185 46.3126 GPRESSAVG: 842750 0.683827 -110.401 112.091 -113.895 47.0851 3.93396 102.813 -0.354416 37.7533 ENERGY: 842750 2930.1025 12303.9562 6576.9404 264.1938 -121315.1394 1769.9667 0.0000 0.0000 31700.5436 -65769.4361 308.6951 -65551.0304 -65541.5542 308.7262 362.1800 411.7831 458964.1543 28.5161 28.5074 PRESSURE: 842800 -100.987 -0.693031 -136.247 -0.693031 -404.395 -274.431 -136.247 -274.431 -273.802 GPRESSURE: 842800 -43.1527 -94.9682 -199.397 -21.033 -479.549 -194.078 -117.277 -47.0187 -167.384 PRESSAVG: 842800 62.286 -35.3674 14.5706 -35.3674 84.2896 -37.755 14.5706 -37.755 35.6443 GPRESSAVG: 842800 62.2133 -41.8919 8.91397 -32.8854 76.3621 -54.5609 14.2164 -24.1076 37.6587 ENERGY: 842800 2926.9596 12378.3398 6513.3074 263.2408 -121047.4987 1567.5575 0.0000 0.0000 31795.9663 -65602.1272 309.6244 -65383.6827 -65375.8893 308.9573 -259.7282 -230.0287 459263.1746 60.7399 58.7447 PRESSURE: 842850 -33.4228 139.358 26.3241 139.358 -88.1743 -124.676 26.3241 -124.676 408.545 GPRESSURE: 842850 5.90191 363.084 54.9902 18.5638 -26.4097 -27.9482 14.6296 -299.203 389.615 PRESSAVG: 842850 -229.213 -68.646 7.59926 -68.646 7.03294 -61.3676 7.59926 -61.3676 -55.0644 GPRESSAVG: 842850 -229.322 -64.1902 2.40554 -62.8676 7.71868 -50.3584 10.9484 -67.957 -57.6549 ENERGY: 842850 2841.0761 12355.0137 6560.1507 247.5399 -120452.4092 1198.1099 0.0000 0.0000 31517.6001 -65732.9188 306.9137 -65510.4058 -65514.9450 308.6530 95.6495 123.0356 459750.7111 -92.4149 -93.0862 PRESSURE: 842900 384.735 39.1271 -275.253 39.1271 19.7212 64.9184 -275.253 64.9184 8.34332 GPRESSURE: 842900 375.209 -29.2977 -401.909 81.0294 50.2741 111.734 -294.456 -39.9409 22.0541 PRESSAVG: 842900 2.2261 2.94566 -193.397 2.94566 -159.697 -81.4359 -193.397 -81.4359 13.9028 GPRESSAVG: 842900 2.58811 5.51007 -180.678 -10.0192 -161.085 -79.7018 -190.856 -82.2688 14.5641 ENERGY: 842900 2878.0934 12416.3479 6556.6761 263.3531 -120695.4939 1294.6879 0.0000 0.0000 31576.7508 -65709.5848 307.4897 -65488.7997 -65488.0634 307.6144 137.5998 149.1790 459961.0853 -47.8559 -47.9776 PRESSURE: 842950 23.2422 -25.3721 -159.61 -25.3721 -159.94 132.034 -159.61 132.034 239.018 GPRESSURE: 842950 47.8824 49.7327 -221.085 37.1104 -179.172 183.129 -219.031 83.5855 295.255 PRESSAVG: 842950 22.0507 -63.0797 -69.1228 -63.0797 -185.29 7.02114 -69.1228 7.02114 -20.4554 GPRESSAVG: 842950 18.7544 -72.8285 -67.8587 -59.3291 -185.847 8.49324 -75.2068 14.8505 -18.0837 ENERGY: 842950 2841.7648 12382.4175 6553.0944 277.7925 -120842.1606 1319.9759 0.0000 0.0000 31743.2873 -65723.8283 309.1114 -65502.3599 -65502.3248 308.3622 34.1067 54.6551 459259.0265 -61.2317 -61.7255 WRITING COORDINATES TO DCD FILE AT STEP 843000 WRITING COORDINATES TO RESTART FILE AT STEP 843000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 843000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 843000 463.11 -44.0258 204.5 -44.0258 503.035 115.738 204.5 115.738 492.015 GPRESSURE: 843000 519.646 -23.852 202.172 113.941 454.243 102.337 240.087 191.17 580.021 PRESSAVG: 843000 39.9477 5.47352 61.9179 5.47352 -34.0278 -17.4164 61.9179 -17.4164 33.4636 GPRESSAVG: 843000 49.6171 7.57843 53.7972 16.4195 -37.7361 -27.9949 68.0944 -7.47788 27.2486 TIMING: 843000 CPU: 2625.42, 0.0290458/step Wall: 2625.42, 0.0290458/step, 1.28286 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: 843000 2852.2181 12362.0456 6477.6634 237.8502 -121212.6638 1719.1582 0.0000 0.0000 31798.8265 -65764.9019 309.6522 -65544.2724 -65540.0383 308.9138 486.0536 517.9700 459082.3782 13.1279 13.0432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 843000 PRESSURE: 843050 -321.651 43.3827 -80.1649 43.3827 202.029 -150.543 -80.1649 -150.543 277.877 GPRESSURE: 843050 -234.822 -118.632 -43.369 -57.2359 162.475 -281.501 -101.511 -174.945 270.801 PRESSAVG: 843050 59.3625 -53.1591 38.7591 -53.1591 131.659 -36.3383 38.7591 -36.3383 93.2932 GPRESSAVG: 843050 53.0716 -55.7502 35.6922 -60.5917 131.361 -28.957 35.0752 -45.7343 96.8036 ENERGY: 843050 2964.5995 12477.7832 6577.9488 259.2136 -121110.4691 1552.6720 0.0000 0.0000 31573.4510 -65704.8009 307.4575 -65483.7077 -65483.4280 309.2236 52.7519 66.1513 459753.1663 94.7715 93.7453 PRESSURE: 843100 72.5123 79.8157 34.3815 79.8157 507.289 -217.877 34.3815 -217.877 -12.4874 GPRESSURE: 843100 57.4076 18.3303 -54.8595 112.633 426.725 -173.058 27.6975 -110.66 135.593 PRESSAVG: 843100 14.1009 13.41 -202.535 13.41 -130.973 -12.6137 -202.535 -12.6137 -55.5549 GPRESSAVG: 843100 17.4335 7.40891 -196.314 8.71588 -125.731 -18.5476 -212.442 -12.8659 -66.7076 ENERGY: 843100 2913.6339 12287.2112 6546.6841 255.0551 -121440.6497 1731.3476 0.0000 0.0000 31909.1993 -65797.5185 310.7270 -65578.6690 -65569.2468 309.2337 189.1046 206.5751 459557.6758 -57.4756 -58.3351 PRESSURE: 843150 -131.602 112.044 29.3852 112.044 -18.5214 16.6337 29.3852 16.6337 -19.3082 GPRESSURE: 843150 -66.0191 91.9293 33.6888 69.8069 -60.9249 -75.8197 98.778 17.9287 14.5902 PRESSAVG: 843150 -73.8012 -51.262 -149.147 -51.262 -88.5425 5.93822 -149.147 5.93822 -49.5364 GPRESSAVG: 843150 -78.477 -30.9262 -155.009 -53.5096 -93.1451 7.82906 -141.178 8.43821 -41.3302 ENERGY: 843150 2907.9824 12377.7088 6560.6266 251.7817 -121200.7660 1615.5331 0.0000 0.0000 31774.0306 -65713.1028 309.4108 -65490.8912 -65496.9639 309.1844 -56.4771 -37.4513 460275.1290 -70.6267 -70.9841 PRESSURE: 843200 58.783 26.554 -239.124 26.554 -79.3009 141.976 -239.124 141.976 -203.726 GPRESSURE: 843200 145.571 -30.8809 -128.596 -3.28195 -123.083 5.55745 -87.7309 141.066 -168.718 PRESSAVG: 843200 -13.0644 123.91 -30.8605 123.91 13.0252 -76.5059 -30.8605 -76.5059 -92.9669 GPRESSAVG: 843200 -11.5412 106.235 -35.2252 122.628 28.0367 -72.4405 -23.9112 -77.8687 -103.036 ENERGY: 843200 2889.9456 12482.3898 6507.1300 270.2634 -121320.0712 1641.0044 0.0000 0.0000 31816.6508 -65712.6871 309.8258 -65489.3279 -65499.7233 309.1112 -74.7480 -48.7436 460311.0163 -31.0020 -28.8468 PRESSURE: 843250 122.581 -80.9486 -24.6292 -80.9486 -80.3084 400.83 -24.6292 400.83 -121.062 GPRESSURE: 843250 122.093 -221.732 -103.389 75.0957 -64.0663 425.972 142.168 320.496 -92.4602 PRESSAVG: 843250 -122.55 -78.35 -10.2738 -78.35 -119.168 -1.27369 -10.2738 -1.27369 -81.8785 GPRESSAVG: 843250 -125.708 -76.7725 0.602217 -67.3991 -121.044 -10.3781 -15.0534 -0.176434 -81.0647 ENERGY: 843250 2876.8959 12434.7588 6518.8212 255.2760 -121209.1308 1663.8562 0.0000 0.0000 31749.4212 -65710.1014 309.1711 -65488.9848 -65490.8164 310.1199 -26.2631 -11.4780 459415.4334 -107.8653 -109.2724 PRESSURE: 843300 -356.498 -103.609 68.69 -103.609 -114.482 -57.7844 68.69 -57.7844 -453.214 GPRESSURE: 843300 -308.276 -66.2745 -52.4374 -98.8802 -92.1393 38.5737 -11.088 -90.4983 -467.26 PRESSAVG: 843300 47.9263 50.1289 -71.9024 50.1289 -26.1365 10.0853 -71.9024 10.0853 52.8045 GPRESSAVG: 843300 44.1689 61.5941 -74.6381 33.3233 -27.4714 9.45041 -59.839 17.8454 53.1868 ENERGY: 843300 2966.4873 12434.9447 6521.4321 253.5388 -121150.7935 1362.3056 0.0000 0.0000 31629.2022 -65982.8829 308.0004 -65757.5332 -65772.5565 308.4278 -308.0646 -289.2249 459221.1621 24.8648 23.2948 PRESSURE: 843350 -384.447 1.01558 -254.12 1.01558 -350.326 201.286 -254.12 201.286 -168.785 GPRESSURE: 843350 -309.479 -74.9085 -292.905 -45.6503 -409.178 304.143 -185.838 197.572 -121.762 PRESSAVG: 843350 21.2021 -93.652 -15.5363 -93.652 -12.2005 -19.6907 -15.5363 -19.6907 17.1922 GPRESSAVG: 843350 28.8024 -104.259 -9.6751 -82.0468 -17.2446 -14.4541 -29.6445 -25.803 12.2831 ENERGY: 843350 2846.2159 12480.8024 6548.0673 268.8081 -121201.7234 1362.2790 0.0000 0.0000 31716.1998 -65979.3509 308.8476 -65757.9869 -65760.5562 308.6164 -301.1858 -280.1398 458867.6580 8.7313 7.9470 PRESSURE: 843400 108.362 -280.658 -432.763 -280.658 67.5137 -213.848 -432.763 -213.848 174.985 GPRESSURE: 843400 196.476 -205.825 -391.178 -340.139 15.034 -69.2989 -347.121 -226.715 183.675 PRESSAVG: 843400 -142.463 2.03445 -23.7751 2.03445 -279.27 2.77643 -23.7751 2.77643 -110.154 GPRESSAVG: 843400 -138.335 -1.29797 -26.04 -0.235752 -274.581 1.43738 -15.3519 6.6096 -115.459 ENERGY: 843400 2909.1411 12471.6257 6590.5663 254.7686 -121207.7639 1496.1509 0.0000 0.0000 31678.5416 -65806.9696 308.4809 -65587.3114 -65585.4537 308.3092 116.9536 131.7284 458401.0080 -177.2957 -176.1248 PRESSURE: 843450 129.599 -12.7209 -244.734 -12.7209 -112.027 278.78 -244.734 278.78 -169.21 GPRESSURE: 843450 63.567 -98.1419 -232.397 -46.1488 -33.8822 341.821 -105.053 157.289 -112.448 PRESSAVG: 843450 178.053 -36.1008 -66.7886 -36.1008 -154.294 130.375 -66.7886 130.375 35.3275 GPRESSAVG: 843450 175.179 -48.5461 -71.7508 -39.4623 -157.779 117.867 -54.6887 136.361 43.376 ENERGY: 843450 2904.5317 12412.3197 6548.7964 259.2773 -121032.8786 1370.5121 0.0000 0.0000 31851.1208 -65686.3205 310.1614 -65465.2006 -65465.0478 308.9906 -50.5462 -27.5876 458681.7366 19.6957 20.2587 PRESSURE: 843500 -293.965 -121.562 367.137 -121.562 223.832 -101.356 367.137 -101.356 393.234 GPRESSURE: 843500 -153.078 -123.342 146.625 85.1454 266.708 -182.274 398.519 -69.1598 347.706 PRESSAVG: 843500 68.5952 34.5235 99.4229 34.5235 -72.6862 26.4511 99.4229 26.4511 -59.4515 GPRESSAVG: 843500 68.9377 46.2927 110.729 44.3453 -64.1985 29.2618 79.5742 16.7617 -61.7735 TIMING: 843500 CPU: 2639.87, 0.0289033/step Wall: 2639.87, 0.0289033/step, 1.27255 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: 843500 2856.7285 12364.2445 6527.6236 231.2315 -121057.2347 1403.5549 0.0000 0.0000 31925.1758 -65748.6759 310.8826 -65527.2887 -65525.2523 309.1992 107.7004 153.7785 458046.5441 -21.1808 -19.0114 PRESSURE: 843550 -393.687 -111.52 -95.8608 -111.52 -208.956 293.421 -95.8608 293.421 -83.4695 GPRESSURE: 843550 -342.98 -211.942 5.63382 -5.15685 -200.101 271.302 -102.304 188.876 -50.5225 PRESSAVG: 843550 -29.0201 -114.276 23.5951 -114.276 43.0243 60.0808 23.5951 60.0808 3.757 GPRESSAVG: 843550 -29.9451 -118.959 14.791 -112.061 41.2845 62.0292 26.5425 67.6249 6.94821 ENERGY: 843550 2896.9817 12469.5286 6488.0407 262.0240 -120678.0499 1065.9062 0.0000 0.0000 31787.8863 -65707.6825 309.5457 -65486.8221 -65483.0846 309.6827 -228.7041 -197.8677 458689.8094 5.9204 6.0959 PRESSURE: 843600 -19.6438 205.682 -58.4379 205.682 389.76 -50.9591 -58.4379 -50.9591 340.294 GPRESSURE: 843600 20.4277 90.5495 53.6297 69.5933 489.184 -125.289 -3.02366 -46.7118 250.353 PRESSAVG: 843600 -221.093 53.4617 14.0094 53.4617 -127.429 -22.6392 14.0094 -22.6392 -113.077 GPRESSAVG: 843600 -224.39 50.1928 19.4209 39.3847 -124.337 -19.2689 16.9 -29.6153 -114.816 ENERGY: 843600 2836.5044 12515.8270 6548.4286 261.8461 -121133.9764 1611.6229 0.0000 0.0000 31723.0796 -65636.6678 308.9146 -65413.0190 -65422.0893 308.8659 236.8035 253.3213 458248.2044 -153.8663 -154.5143 PRESSURE: 843650 -234.683 150.754 -256.534 150.754 -528.807 -339.196 -256.534 -339.196 -144.205 GPRESSURE: 843650 -195.924 105.545 -143.155 230.955 -487.246 -158.238 -264.388 -345.397 -146.184 PRESSAVG: 843650 -122.472 13.598 -12.6502 13.598 -133.949 -25.4072 -12.6502 -25.4072 54.3304 GPRESSAVG: 843650 -117.664 8.65277 -17.6912 15.3045 -136.977 -19.5825 -21.462 -35.4722 50.0513 ENERGY: 843650 2880.5148 12500.4950 6584.4728 264.5022 -120845.6844 1202.1493 0.0000 0.0000 31746.8487 -65666.7017 309.1461 -65441.8955 -65453.8624 309.0529 -302.5648 -276.4511 458202.1760 -67.3636 -68.1964 PRESSURE: 843700 -96.3498 9.79126 -49.5061 9.79126 -363.747 267.877 -49.5061 267.877 -123.037 GPRESSURE: 843700 -159.872 130.48 63.2706 -105.669 -292.009 335.593 -131.555 247.097 -15.1806 PRESSAVG: 843700 -121.48 79.1799 99.5285 79.1799 -193.043 66.9515 99.5285 66.9515 -45.5744 GPRESSAVG: 843700 -119.054 91.9938 94.8915 67.8614 -202.711 65.2003 90.3875 80.7413 -40.2286 ENERGY: 843700 2942.1879 12446.2712 6583.9220 277.5937 -121107.2892 1437.3450 0.0000 0.0000 31745.8363 -65674.1331 309.1362 -65452.8444 -65452.3504 308.6913 -194.3777 -155.6874 458292.1718 -120.0325 -120.6647 PRESSURE: 843750 207.094 49.1275 -278.23 49.1275 -360.765 274.975 -278.23 274.975 209.185 GPRESSURE: 843750 183.441 33.9278 -241.988 46.1861 -201.082 342.464 -324.496 123.21 155.74 PRESSAVG: 843750 83.4173 -24.4691 -64.0894 -24.4691 -81.5984 188.304 -64.0894 188.304 -43.9902 GPRESSAVG: 843750 72.516 -41.2015 -60.7023 -12.7642 -74.5313 183.178 -52.6941 180.778 -41.9782 ENERGY: 843750 2941.2798 12648.9049 6511.2814 261.2362 -121383.7987 1509.8009 0.0000 0.0000 31869.0669 -65642.2284 310.3362 -65414.9974 -65438.7603 310.2575 18.5045 46.0330 457652.9981 -14.0571 -14.6645 PRESSURE: 843800 -36.1376 -119.315 127.758 -119.315 505.939 -230.718 127.758 -230.718 331.929 GPRESSURE: 843800 47.5807 -185.263 220.391 -17.03 472.574 -155.805 209.59 -358.175 342.478 PRESSAVG: 843800 49.7391 26.7756 40.9141 26.7756 68.9885 -36.9323 40.9141 -36.9323 -27.0204 GPRESSAVG: 843800 52.4074 23.8052 40.1601 29.4016 69.5985 -31.105 31.6649 -27.6851 -27.9619 ENERGY: 843800 2819.8892 12438.2177 6539.6702 244.1948 -121361.8653 1641.6224 0.0000 0.0000 32060.5443 -65617.7267 312.2008 -65397.9323 -65392.2707 310.6732 267.2435 287.5442 457595.1330 30.5691 31.3480 PRESSURE: 843850 -88.3769 -34.6598 293.433 -34.6598 164.841 -279.609 293.433 -279.609 -45.2503 GPRESSURE: 843850 -13.1759 -48.8295 310.474 19.3516 37.6083 -324.712 206.03 -273.489 103.286 PRESSAVG: 843850 91.4726 45.4403 152.789 45.4403 174.452 24.696 152.789 24.696 63.0535 GPRESSAVG: 843850 93.0558 55.9658 158.757 46.4238 162.739 32.1803 157.45 18.8315 73.4476 ENERGY: 843850 2895.3926 12363.0962 6584.7325 240.2868 -120990.0230 1482.8629 0.0000 0.0000 31755.5403 -65668.1117 309.2307 -65444.5970 -65452.5621 310.0753 10.4044 42.5728 457650.2093 109.6594 109.7476 PRESSURE: 843900 -319.95 49.5969 -167.26 49.5969 -464.287 -73.2801 -167.26 -73.2801 -132.304 GPRESSURE: 843900 -166.575 20.356 -22.4624 134.508 -393.423 -126.763 -196.212 -144.385 -294.64 PRESSAVG: 843900 -270.847 -17.1928 126.873 -17.1928 -77.4197 -1.17007 126.873 -1.17007 -81.2933 GPRESSAVG: 843900 -262.598 -13.2056 129.145 -24.6407 -70.5547 -3.77177 111.491 -5.08109 -97.6738 ENERGY: 843900 2854.4671 12397.3250 6498.6555 267.1848 -121259.6072 1466.4312 0.0000 0.0000 32104.9470 -65670.5966 312.6332 -65452.8906 -65439.7756 309.9860 -305.5137 -284.8791 457643.7635 -143.1867 -143.6087 PRESSURE: 843950 -156.16 -348.379 39.1327 -348.379 -371.199 243.142 39.1327 243.142 -103.866 GPRESSURE: 843950 -169.567 -424.58 200.779 -434.279 -312.757 273.036 44.4457 265.896 -45.4525 PRESSAVG: 843950 -39.5172 24.22 -101.049 24.22 -184.446 115.942 -101.049 115.942 88.757 GPRESSAVG: 843950 -43.7936 22.0316 -104.666 34.4196 -181.152 121.02 -82.2527 116.626 88.2221 ENERGY: 843950 2870.5943 12441.4776 6573.4879 269.4213 -120804.4133 1273.9655 0.0000 0.0000 31648.8508 -65726.6159 308.1918 -65505.0799 -65505.4311 309.6879 -210.4084 -175.9254 458146.4767 -45.0688 -45.5745 PRESSURE: 844000 279.688 -339.872 127.711 -339.872 138.584 -100.983 127.711 -100.983 -14.1948 GPRESSURE: 844000 337.812 -324.579 -6.03996 -410.547 71.6467 -157.208 92.5387 -59.8974 106.662 PRESSAVG: 844000 -254.358 -46.7932 124.337 -46.7932 -90.1534 -93.1199 124.337 -93.1199 -151.345 GPRESSAVG: 844000 -258.054 -55.5293 113.037 -43.1179 -99.8745 -98.6394 109.473 -87.3177 -135.915 TIMING: 844000 CPU: 2654.36, 0.0289811/step Wall: 2654.36, 0.0289811/step, 1.27195 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: 844000 2825.2672 12582.0697 6547.3540 241.7019 -120822.5686 1354.0864 0.0000 0.0000 31672.7309 -65599.3585 308.4243 -65380.1957 -65372.3784 309.0874 134.6923 172.0402 458236.6980 -165.2853 -164.6147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 844000 WRITING COORDINATES TO DCD FILE AT STEP 844000 WRITING COORDINATES TO RESTART FILE AT STEP 844000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 844000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 844050 470.546 169.852 -142.205 169.852 -183.597 96.6108 -142.205 96.6108 -203.48 GPRESSURE: 844050 422.745 136.361 -8.2329 122.04 -181.41 99.735 -215.422 24.0896 -69.5918 PRESSAVG: 844050 66.1592 3.28888 1.8523 3.28888 -96.7437 104.553 1.8523 104.553 14.6196 GPRESSAVG: 844050 63.897 12.8554 8.20544 -4.02515 -96.4227 112.619 6.54663 101.807 6.93109 ENERGY: 844050 2855.4164 12550.9774 6457.8353 268.9484 -121061.3568 1532.0423 0.0000 0.0000 31734.9309 -65661.2061 309.0300 -65435.8639 -65449.7728 308.9583 27.8228 57.2476 457561.8741 -5.3216 -8.5315 PRESSURE: 844100 223.284 -2.08724 84.4776 -2.08724 -33.2079 -285.144 84.4776 -285.144 74.9356 GPRESSURE: 844100 268.023 -26.2491 35.7171 -73.4609 -105.443 -163.655 242.958 -279.598 153.611 PRESSAVG: 844100 239.607 -54.3994 -9.43842 -54.3994 21.6047 20.0755 -9.43842 20.0755 49.2277 GPRESSAVG: 844100 242.039 -67.4443 -23.4218 -60.0075 16.777 19.0552 -8.95763 25.5158 55.3336 ENERGY: 844100 2837.5041 12429.0680 6500.6603 275.5897 -121165.8905 1625.7792 0.0000 0.0000 31837.7565 -65659.5327 310.0313 -65442.1585 -65424.7508 309.7909 88.3372 105.3970 457173.8355 103.4797 104.7164 PRESSURE: 844150 196.734 -105.916 141.731 -105.916 -90.1431 -472.614 141.731 -472.614 465.443 GPRESSURE: 844150 111.164 -85.7566 -4.09328 -101.052 99.6649 -570.408 32.1911 -298.47 446.743 PRESSAVG: 844150 -25.2749 -49.7096 63.4597 -49.7096 -144.7 -25.6882 63.4597 -25.6882 18.4524 GPRESSAVG: 844150 -30.0349 -44.0126 68.6209 -41.5171 -135.235 -35.0089 63.7919 -24.345 11.9987 ENERGY: 844150 2917.5551 12445.7355 6492.0069 276.4037 -120966.9607 1351.1691 0.0000 0.0000 31766.2982 -65717.7922 309.3355 -65497.9532 -65488.5959 309.9070 190.6780 219.1909 457710.6851 -50.5074 -51.0904 PRESSURE: 844200 23.1912 -345.791 -423.196 -345.791 -318.971 43.3453 -423.196 43.3453 -677.488 GPRESSURE: 844200 48.5172 -346.359 -338.936 -300.736 -371.61 0.613748 -378.855 70.5789 -612.969 PRESSAVG: 844200 -34.7527 55.4715 -49.9175 55.4715 -105.097 33.2335 -49.9175 33.2335 -8.84249 GPRESSAVG: 844200 -33.3386 60.0484 -40.875 54.2574 -109.414 36.5672 -51.0577 27.8059 -5.39665 ENERGY: 844200 2924.5097 12558.5150 6530.7628 259.6928 -120692.7865 968.1403 0.0000 0.0000 31809.4276 -65641.7383 309.7554 -65416.9624 -65428.6099 309.6581 -324.4227 -312.0207 459068.4470 -49.5639 -49.3831 PRESSURE: 844250 459.403 -19.5611 295.209 -19.5611 -510.829 -174.566 295.209 -174.566 -121.901 GPRESSURE: 844250 464.155 29.8313 182.716 -47.8009 -432.961 -42.0203 321.02 -161.125 -123.738 PRESSAVG: 844250 -67.9828 -80.0403 111.322 -80.0403 -76.0805 71.4841 111.322 71.4841 -62.767 GPRESSAVG: 844250 -61.5113 -76.2362 117.918 -85.7248 -76.7794 62.5719 105.965 85.0184 -67.6105 ENERGY: 844250 2881.3779 12477.9003 6500.5854 278.0429 -121091.7260 1449.3978 0.0000 0.0000 31825.0481 -65679.3736 309.9076 -65457.2836 -65457.5376 309.6100 -57.7753 -30.8481 459195.5389 -68.9434 -68.6337 PRESSURE: 844300 86.9037 -96.0076 -101.199 -96.0076 -136.366 -246.808 -101.199 -246.808 107.34 GPRESSURE: 844300 95.562 58.4778 -76.3405 -62.8458 -125.534 -128.642 -89.6885 -341.296 148.302 PRESSAVG: 844300 158.7 -66.1358 77.6162 -66.1358 -112.818 -122.641 77.6162 -122.641 15.2099 GPRESSAVG: 844300 155.053 -71.6083 72.2596 -53.4854 -108.845 -119.348 69.0236 -132.083 10.9802 ENERGY: 844300 2923.1388 12493.3327 6566.0722 250.3594 -121246.5276 1527.3270 0.0000 0.0000 31850.7750 -65635.5225 310.1581 -65413.5588 -65409.9583 309.8088 19.2927 39.4432 458091.2769 20.3639 19.0627 PRESSURE: 844350 -45.0203 -101.992 -61.4742 -101.992 462.055 200.967 -61.4742 200.967 -285.375 GPRESSURE: 844350 39.5188 -32.5677 -44.1397 -125.894 336.455 121.621 -120.816 160.573 -181.968 PRESSAVG: 844350 -32.3054 24.9326 -66.812 24.9326 9.11457 -19.5672 -66.812 -19.5672 94.5018 GPRESSAVG: 844350 -30.3337 36.9736 -74.3602 19.047 11.1759 -19.4252 -61.2557 -17.0241 88.0828 ENERGY: 844350 2885.8759 12515.1409 6572.7531 275.1076 -121296.0738 1475.7752 0.0000 0.0000 31946.2837 -65625.1374 311.0881 -65404.9222 -65394.0863 310.2326 43.8866 64.6686 458309.4328 23.7703 22.9750 LDB: TIME 2672.76 LOAD: AVG 2.66132 MAX 2.77701 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.810711 LDB: TIME 2672.77 LOAD: AVG 2.66132 MAX 2.70937 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.810711 PRESSURE: 844400 -205.885 201.548 34.383 201.548 139.802 -170.366 34.383 -170.366 -230.969 GPRESSURE: 844400 -271.968 162.168 39.3285 193.194 165.808 -170.349 -65.939 -158.023 -129.748 PRESSAVG: 844400 133.089 44.3851 47.2126 44.3851 322.959 4.85619 47.2126 4.85619 -4.97403 GPRESSAVG: 844400 134.68 44.2412 57.6457 35.7945 320.532 5.69636 33.5877 9.68556 3.87709 ENERGY: 844400 2932.5768 12492.4399 6601.1689 258.2796 -121163.5536 1577.0529 0.0000 0.0000 31682.0170 -65620.0185 308.5147 -65395.0790 -65400.3369 310.0554 -99.0173 -78.6361 459275.7163 150.3582 153.0297 PRESSURE: 844450 -32.6121 275.566 -70.7544 275.566 579.362 164.083 -70.7544 164.083 478.724 GPRESSURE: 844450 10.066 330.149 -3.5169 112.499 571.614 129.679 -19.3066 63.3047 494.286 PRESSAVG: 844450 -109.158 -31.9559 -141.761 -31.9559 82.4326 25.1033 -141.761 25.1033 32.6782 GPRESSAVG: 844450 -103.722 -28.873 -147.09 -28.3466 76.2246 27.9362 -128.668 32.5825 31.5705 ENERGY: 844450 2857.8280 12398.2763 6553.8623 254.5095 -120875.9293 1568.6773 0.0000 0.0000 31711.5735 -65531.2024 308.8026 -65309.8448 -65306.4659 309.5093 341.8246 358.6553 458709.2230 1.9843 1.3577 PRESSURE: 844500 100.242 -251.619 74.7611 -251.619 487.347 124.92 74.7611 124.92 151.012 GPRESSURE: 844500 104.32 -157.016 92.6985 -242.802 499.152 -21.3134 57.6425 54.5599 201.536 PRESSAVG: 844500 115.08 42.9153 5.60222 42.9153 152.275 -23.0417 5.60222 -23.0417 -31.5887 GPRESSAVG: 844500 107.219 21.5303 8.42993 54.2396 161.447 -23.1058 8.52926 -28.6716 -34.4026 TIMING: 844500 CPU: 2668.94, 0.0291461/step Wall: 2668.94, 0.0291461/step, 1.27514 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: 844500 2937.9948 12556.1254 6506.1447 290.1775 -121235.4353 1548.1479 0.0000 0.0000 32019.8516 -65376.9935 311.8045 -65154.6694 -65154.1258 310.1107 246.2005 268.3360 458455.5230 78.5888 78.0878 PRESSURE: 844550 295.142 26.9056 -5.26471 26.9056 -222.642 172.862 -5.26471 172.862 336.174 GPRESSURE: 844550 238.736 11.6494 -84.2957 55.5498 -109.581 182.62 120.433 290.594 329.79 PRESSAVG: 844550 -0.0928378 64.7776 -76.0703 64.7776 140.558 -3.57398 -76.0703 -3.57398 35.4194 GPRESSAVG: 844550 -0.641515 65.5581 -78.3834 59.5926 140.552 -8.25556 -75.3134 10.8331 29.1644 ENERGY: 844550 2898.4255 12356.5284 6566.7472 252.7627 -120881.5962 1498.3177 0.0000 0.0000 31845.9935 -65462.8212 310.1115 -65240.2847 -65237.7905 311.0713 136.2250 152.9816 458723.8810 58.6283 56.3582 PRESSURE: 844600 182.78 -115.958 -108.896 -115.958 -22.7472 -331.115 -108.896 -331.115 44.1425 GPRESSURE: 844600 220.202 -252.657 -242.796 -5.8814 56.5079 -247.964 -131.627 -390.333 66.2483 PRESSAVG: 844600 20.7707 -97.4738 -106.431 -97.4738 194.136 -37.5694 -106.431 -37.5694 15.6799 GPRESSAVG: 844600 17.9087 -87.6309 -100.664 -94.6587 195.771 -31.7306 -109.189 -37.5537 20.354 ENERGY: 844600 2915.1451 12450.2368 6544.3139 253.9063 -121038.7346 1508.8982 0.0000 0.0000 31753.6569 -65612.5775 309.2124 -65389.8860 -65389.2428 310.4556 68.0584 114.3195 458581.6925 76.8621 78.0111 PRESSURE: 844650 -260.084 199.195 200.621 199.195 -441.903 189.899 200.621 189.899 -57.9217 GPRESSURE: 844650 -148.711 367.012 139.688 205.836 -402.534 150.016 167.037 232.72 -131.317 PRESSAVG: 844650 92.5997 -1.63902 -14.4729 -1.63902 23.1201 -6.65439 -14.4729 -6.65439 77.0701 GPRESSAVG: 844650 93.7131 -1.53291 -15.4857 -1.87072 22.2943 -17.249 -10.8286 -13.3887 83.4026 ENERGY: 844650 2915.0589 12360.8375 6532.7123 265.5257 -121040.0257 1639.2797 0.0000 0.0000 31673.1518 -65653.4599 308.4284 -65431.0802 -65433.4539 310.2167 -253.3029 -227.5204 458830.9248 64.2633 66.4700 PRESSURE: 844700 29.3424 -275.849 -156.162 -275.849 -78.0801 12.7806 -156.162 12.7806 -24.6099 GPRESSURE: 844700 14.4955 -273.175 36.4221 -208.365 -15.4044 32.3333 -229.749 108.005 6.77938 PRESSAVG: 844700 -34.9599 -103.462 -24.0559 -103.462 8.5601 103.414 -24.0559 103.414 -18.0717 GPRESSAVG: 844700 -27.1371 -100.604 -29.1685 -106.354 4.8568 113.638 -24.9226 100.987 -20.9887 ENERGY: 844700 2927.8874 12403.3594 6561.0086 256.7853 -120856.0565 1306.7731 0.0000 0.0000 31743.2825 -65656.9603 309.1113 -65436.0202 -65432.4674 309.4330 -24.4492 1.9568 458736.7048 -14.8238 -14.4230 PRESSURE: 844750 -179.285 97.5142 -21.6827 97.5142 -13.7189 -39.6111 -21.6827 -39.6111 9.36153 GPRESSURE: 844750 -8.59628 111.45 37.0412 -73.5251 -4.25178 -1.86249 -152.941 44.7168 -98.0855 PRESSAVG: 844750 188.289 -20.8812 -130.726 -20.8812 27.1634 -3.91368 -130.726 -3.91368 71.5668 GPRESSAVG: 844750 192.917 -28.2035 -121.716 -20.3714 24.6237 -12.8034 -131.948 -3.8373 70.9853 ENERGY: 844750 2956.9055 12257.2478 6584.6952 257.1703 -120985.2238 1436.2763 0.0000 0.0000 31867.6129 -65625.3158 310.3220 -65406.3255 -65394.1709 309.2746 -61.2140 -36.9778 458566.6085 95.6731 96.1753 PRESSURE: 844800 65.6018 35.0275 94.1302 35.0275 -0.556012 -119.604 94.1302 -119.604 249.07 GPRESSURE: 844800 203.124 71.9821 109.072 -39.5468 11.3684 -28.0346 -108.267 -146.647 270.323 PRESSAVG: 844800 -54.8213 31.4732 -114.811 31.4732 -192.004 -25.554 -114.811 -25.554 -74.4036 GPRESSAVG: 844800 -58.8076 15.3315 -120.776 21.5424 -188.437 -26.0175 -117.901 -25.8974 -69.1207 ENERGY: 844800 2831.2594 12523.5663 6466.8512 273.1584 -120847.0019 1304.6341 0.0000 0.0000 31848.7694 -65598.7633 310.1385 -65374.9461 -65381.8500 309.7504 104.7052 161.6050 458664.4588 -107.0764 -105.4550 PRESSURE: 844850 108.81 -6.46113 -99.6306 -6.46113 347.063 112.808 -99.6306 112.808 103.261 GPRESSURE: 844850 142.432 82.0303 -119.435 -114.286 333.38 155.645 -203.073 9.12852 83.7491 PRESSAVG: 844850 124.043 71.893 -79.2308 71.893 93.7999 171.172 -79.2308 171.172 4.77882 GPRESSAVG: 844850 127.564 94.1981 -88.5676 81.123 90.0736 175.017 -80.4848 166.574 7.69288 ENERGY: 844850 2901.9331 12451.4948 6534.3747 266.9351 -121078.4030 1604.5660 0.0000 0.0000 31790.0201 -65529.0792 309.5665 -65306.8663 -65302.8018 309.9238 186.3781 186.5203 458414.3464 74.2071 75.1101 PRESSURE: 844900 -175.972 306.59 -34.0558 306.59 -127.547 -90.9943 -34.0558 -90.9943 -519.818 GPRESSURE: 844900 -156.368 256.55 101.441 98.2268 -100.56 -136.445 67.9978 84.8291 -481.213 PRESSAVG: 844900 -19.2849 35.2346 3.99382 35.2346 139.313 89.8647 3.99382 89.8647 -58.365 GPRESSAVG: 844900 -7.22158 33.5184 28.204 31.7088 137.489 87.7351 -5.42182 104.306 -59.1752 ENERGY: 844900 2966.6159 12506.4456 6561.4743 268.6162 -120723.8590 1276.2344 0.0000 0.0000 31630.0784 -65514.3943 308.0090 -65291.2163 -65291.6553 309.3114 -274.4456 -246.0472 459170.3020 20.5542 23.6974 PRESSURE: 844950 -17.4186 -52.1859 -153.688 -52.1859 204.379 -133.025 -153.688 -133.025 637.518 GPRESSURE: 844950 34.2454 -151.634 -235.204 16.4999 208.265 -190.97 -166.096 -56.8782 667.443 PRESSAVG: 844950 -116.274 50.1209 -134.972 50.1209 -82.6214 150.623 -134.972 150.623 -22.0764 GPRESSAVG: 844950 -123.267 41.527 -138.184 56.6502 -79.2454 147.87 -127.837 140.608 -19.068 ENERGY: 844950 2870.1487 12528.2014 6577.5520 280.0040 -120981.8960 1606.6350 0.0000 0.0000 31629.8908 -65489.4640 308.0071 -65264.7145 -65271.4071 309.2602 274.8261 303.3175 457835.8693 -73.6572 -73.8601 PRESSURE: 845000 495.397 -34.3553 102.635 -34.3553 34.3103 -147.262 102.635 -147.262 84.105 GPRESSURE: 845000 494.803 -213.463 145.021 5.0197 -10.6418 -197.833 21.9545 -82.9252 154.325 PRESSAVG: 845000 46.3271 119.508 -37.6813 119.508 15.0657 39.9795 -37.6813 39.9795 26.6437 GPRESSAVG: 845000 49.8654 120.658 -43.7737 124.489 10.5938 39.1351 -36.8251 52.9728 23.4224 TIMING: 845000 CPU: 2683.3, 0.0287162/step Wall: 2683.3, 0.0287162/step, 1.25235 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: 845000 2884.2151 12484.4419 6557.2969 239.2953 -121037.2983 1462.7380 0.0000 0.0000 32017.5447 -65391.7664 311.7821 -65169.3008 -65170.2164 310.9958 204.6039 212.8287 458240.1428 29.3455 27.9605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 845000 WRITING COORDINATES TO DCD FILE AT STEP 845000 WRITING COORDINATES TO RESTART FILE AT STEP 845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 845050 109.405 -84.2288 277.368 -84.2288 121.202 124.473 277.368 124.473 -520.956 GPRESSURE: 845050 121.572 -17.9006 282.725 -12.7739 68.9497 58.0084 401.305 81.3981 -408.533 PRESSAVG: 845050 -52.0073 -17.5493 49.1733 -17.5493 223.668 34.9476 49.1733 34.9476 13.6646 GPRESSAVG: 845050 -52.0307 -18.1099 54.5545 -19.2917 223.387 31.2013 52.208 27.1532 12.4452 ENERGY: 845050 2965.8058 12486.5139 6633.7204 257.8596 -121089.8727 1517.0599 0.0000 0.0000 31709.9252 -65518.9878 308.7865 -65292.8655 -65307.2462 309.9108 -96.7829 -72.6704 458177.6389 61.7750 61.2673 PRESSURE: 845100 -259.049 160.363 -46.6288 160.363 -74.919 173.406 -46.6288 173.406 194.591 GPRESSURE: 845100 -171.967 240.016 -125.767 98.8928 7.87119 182.319 -194.236 167.257 172.31 PRESSAVG: 845100 -62.5921 154.986 -33.3602 154.986 53.2206 39.322 -33.3602 39.322 14.71 GPRESSAVG: 845100 -67.7898 161.424 -39.8552 151.11 50.8412 35.5353 -43.7904 36.6878 22.4854 ENERGY: 845100 2870.3928 12349.5841 6613.0490 259.0952 -120545.5565 1099.2952 0.0000 0.0000 31730.8274 -65623.3128 308.9900 -65405.8507 -65392.0681 309.5912 -46.4591 2.7383 458736.3671 1.7795 1.8456 PRESSURE: 845150 44.8357 -310.767 -252.003 -310.767 17.9039 -267.774 -252.003 -267.774 -54.5512 GPRESSURE: 845150 22.8032 -263.118 -49.1014 -101.379 40.3595 -245.279 -241.425 -127.49 17.1567 PRESSAVG: 845150 -203.941 73.47 -2.4219 73.47 199.744 -69.1823 -2.4219 -69.1823 135.161 GPRESSAVG: 845150 -210.468 64.5246 -8.61073 68.6394 208.799 -59.4554 9.57718 -65.6845 131.887 ENERGY: 845150 2897.1983 12411.8237 6525.6609 273.0875 -120591.1420 1181.1216 0.0000 0.0000 31704.6171 -65597.6328 308.7348 -65376.2443 -65377.3515 309.0207 2.7295 26.7731 458349.9405 43.6547 43.4061 PRESSURE: 845200 26.8774 -194.891 -103.905 -194.891 -261.856 -65.3469 -103.905 -65.3469 -241.029 GPRESSURE: 845200 113.344 -312.161 -25.4947 -45.0902 -300.357 -124.72 -159.542 -40.5792 -227.882 PRESSAVG: 845200 -77.9328 42.6891 -2.7893 42.6891 -167.153 -93.3183 -2.7893 -93.3183 -72.2295 GPRESSAVG: 845200 -69.8337 36.1639 3.00779 48.7357 -170.357 -110.533 -13.0828 -87.2471 -74.2905 ENERGY: 845200 2950.4076 12454.3607 6530.6467 256.5089 -120754.2835 1193.8877 0.0000 0.0000 31884.4268 -65484.0452 310.4858 -65259.5888 -65272.8890 309.3120 -158.6692 -138.2988 458304.3168 -105.7717 -104.8270 PRESSURE: 845250 223.624 71.7529 -229.125 71.7529 -10.1758 31.4486 -229.125 31.4486 -194.911 GPRESSURE: 845250 151.293 129.071 -192.86 -15.5415 70.6308 -129.559 -125.767 205.557 -118.509 PRESSAVG: 845250 -151.572 58.4134 -97.551 58.4134 -60.7305 -11.9352 -97.551 -11.9352 1.51434 GPRESSAVG: 845250 -153.611 72.1598 -102.965 55.0596 -57.3377 -4.17569 -97.6527 -15.0763 5.44815 ENERGY: 845250 2882.5500 12442.7741 6533.5242 279.5142 -120792.3133 1448.6416 0.0000 0.0000 31653.1469 -65552.1623 308.2336 -65332.1484 -65326.4432 309.6312 6.1789 34.4716 458335.8394 -70.2628 -68.5002 PRESSURE: 845300 -186.098 44.9998 -50.9931 44.9998 -14.5995 294.252 -50.9931 294.252 -417.831 GPRESSURE: 845300 -84.326 4.602 -100.39 105.514 -23.8171 238.893 61.8861 307.284 -433.555 PRESSAVG: 845300 196.968 61.8997 -146.313 61.8997 112.765 10.4282 -146.313 10.4282 60.3408 GPRESSAVG: 845300 201.053 54.8184 -143.61 61.2051 112.594 7.31698 -141.552 21.175 60.7544 ENERGY: 845300 2871.1937 12363.9517 6565.2914 261.9728 -120662.8653 1207.0103 0.0000 0.0000 31872.6905 -65520.7548 310.3715 -65302.8659 -65292.8534 310.1193 -206.1762 -180.5659 459339.2772 123.3580 124.8005 PRESSURE: 845350 -326.377 -110.158 390.003 -110.158 86.0838 322.348 390.003 322.348 262.759 GPRESSURE: 845350 -187.056 -26.0527 487.233 -223.693 75.9042 242.649 241.658 135.033 225.541 PRESSAVG: 845350 -247.783 -118.398 28.586 -118.398 -159.448 63.6447 28.586 63.6447 -92.4835 GPRESSAVG: 845350 -244.202 -108.494 26.8009 -120.462 -155.485 68.9421 25.2621 56.3846 -93.2666 ENERGY: 845350 2893.1610 12298.3323 6535.1900 264.6509 -120774.3297 1250.2283 0.0000 0.0000 31907.6962 -65625.0708 310.7124 -65405.3294 -65401.2532 309.3431 7.4888 38.1298 459492.5482 -166.5716 -164.3179 PRESSURE: 845400 -2.35403 272.788 73.9051 272.788 -223.736 57.639 73.9051 57.639 -691.815 GPRESSURE: 845400 143.746 202.601 131.7 223.742 -255.08 144.398 19.7047 131.143 -721.712 PRESSAVG: 845400 6.35016 23.0831 55.8288 23.0831 -84.9882 68.0297 55.8288 68.0297 68.8128 GPRESSAVG: 845400 13.5333 19.8391 53.7273 26.7687 -91.0301 69.8013 49.6622 60.7298 69.1111 ENERGY: 845400 2798.1757 12348.2017 6621.6351 273.6109 -120726.6586 1301.6751 0.0000 0.0000 31788.1210 -65595.2390 309.5480 -65378.3809 -65363.9653 309.1426 -305.9684 -277.6818 458910.0806 -3.2751 -2.7952 PRESSURE: 845450 -108.936 294.736 -160.058 294.736 303.511 -100.436 -160.058 -100.436 27.2604 GPRESSURE: 845450 -165.969 352.148 -191.962 289.276 317.068 -165.239 85.506 -68.402 147.617 PRESSAVG: 845450 -53.794 -61.6991 -127.019 -61.6991 -131.816 98.0947 -127.019 98.0947 -22.5381 GPRESSAVG: 845450 -60.5007 -65.0937 -126.937 -62.4823 -133.378 98.8168 -122.342 108.313 -20.0707 ENERGY: 845450 2831.6592 12463.1386 6485.3441 251.3575 -120803.2155 1316.9131 0.0000 0.0000 31822.3560 -65632.4470 309.8813 -65411.3315 -65413.8873 308.8756 73.9452 99.5723 458603.7780 -69.3826 -71.3163 PRESSURE: 845500 -804.7 76.5851 243.505 76.5851 170.504 -207.979 243.505 -207.979 -209.474 GPRESSURE: 845500 -781.539 57.5231 96.6732 -83.7273 200.084 -240.203 106.304 -130.974 -167.98 PRESSAVG: 845500 -115.669 49.849 5.13121 49.849 -57.7512 -2.6237 5.13121 -2.6237 22.2451 GPRESSAVG: 845500 -113.191 47.5921 -4.16861 51.4853 -57.4367 -0.0171764 15.7224 -20.5504 22.1123 TIMING: 845500 CPU: 2697.71, 0.0288211/step Wall: 2697.71, 0.0288211/step, 1.25292 hours remaining, 81635 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 845500 2871.8623 12448.2488 6580.3666 252.8075 -120851.5490 1399.8525 0.0000 0.0000 31699.1970 -65599.2142 308.6820 -65379.9346 -65373.0368 309.8453 -281.2232 -249.8120 458877.7514 -50.3919 -49.5050 PRESSURE: 845550 189.735 -35.245 -24.1536 -35.245 382.743 106.853 -24.1536 106.853 369.672 GPRESSURE: 845550 230.747 34.5105 10.1612 -88.6741 401.348 175.724 -41.4136 87.1551 389.911 PRESSAVG: 845550 5.3811 -62.2973 -8.24508 -62.2973 170.131 36.8282 -8.24508 36.8282 50.793 GPRESSAVG: 845550 2.85063 -56.7107 -5.67757 -68.8689 177.375 33.8721 -12.8277 44.7886 50.0039 ENERGY: 845550 2814.8190 12330.9467 6553.5471 264.2891 -120818.0647 1537.3797 0.0000 0.0000 31717.2498 -65599.8333 308.8578 -65381.6798 -65372.0703 309.3283 314.0502 340.6684 458761.1745 75.4351 76.7430 PRESSURE: 845600 534.099 10.9629 -106.75 10.9629 193.286 -281.602 -106.75 -281.602 199.738 GPRESSURE: 845600 576.547 -221.08 15.3718 -5.69246 108.194 -180.082 -15.9932 -243.438 267.025 PRESSAVG: 845600 -28.0689 -55.3431 10.2107 -55.3431 -72.8638 -64.7397 10.2107 -64.7397 9.90717 GPRESSAVG: 845600 -31.8105 -63.6714 9.4948 -39.1727 -76.9603 -55.3929 20.3712 -60.2703 16.2115 ENERGY: 845600 2867.4241 12415.5218 6548.2581 243.9284 -120834.0467 1529.4942 0.0000 0.0000 31691.0988 -65538.3212 308.6032 -65316.5598 -65321.4285 308.9630 309.0411 317.2551 459219.6864 -30.3418 -30.8531 PRESSURE: 845650 318.715 -78.2442 -161.323 -78.2442 -682.567 -80.7385 -161.323 -80.7385 -515.727 GPRESSURE: 845650 209.387 -33.514 -51.5858 -67.1948 -590.469 -149.306 -231.438 13.8859 -453.435 PRESSAVG: 845650 -16.7883 41.8453 88.3712 41.8453 -37.547 -23.7045 88.3712 -23.7045 -25.2829 GPRESSAVG: 845650 -10.4703 36.3433 86.6585 42.7442 -43.2665 -38.5584 89.117 -27.0814 -30.8818 ENERGY: 845650 2815.5999 12487.2046 6574.7677 264.8124 -120296.9921 1010.1259 0.0000 0.0000 31745.0169 -65399.4646 309.1282 -65178.6367 -65179.7613 309.0159 -293.1929 -278.1725 459377.6608 -26.5394 -28.2062 PRESSURE: 845700 -398.487 -24.7361 -70.2251 -24.7361 324.99 120.854 -70.2251 120.854 -306.017 GPRESSURE: 845700 -374.797 -60.101 86.2971 -34.9187 289.975 143.951 -121.458 219.177 -190.524 PRESSAVG: 845700 -146.163 -40.3585 -20.087 -40.3585 -41.574 12.3265 -20.087 12.3265 -61.4346 GPRESSAVG: 845700 -156.234 -25.1053 -28.4222 -46.5854 -40.4798 11.884 -18.3041 7.37389 -50.1707 ENERGY: 845700 2865.3288 12462.7535 6502.9154 254.2469 -120805.6812 1310.8008 0.0000 0.0000 31985.8324 -65423.8036 311.4732 -65199.8343 -65211.8547 309.7402 -126.5048 -91.7819 459435.8003 -83.0574 -82.2947 PRESSURE: 845750 -159.12 39.6335 269.148 39.6335 -44.286 -447.223 269.148 -447.223 255.789 GPRESSURE: 845750 54.9189 63.5794 283.74 143.342 -153.734 -446.687 201.473 -275.26 220.015 PRESSAVG: 845750 152.091 45.495 48.1285 45.495 12.7991 -62.202 48.1285 -62.202 72.1799 GPRESSAVG: 845750 159.191 44.0069 61.5756 56.8153 20.6082 -45.2792 37.3611 -66.1283 65.9489 ENERGY: 845750 2851.0190 12524.8118 6527.6293 257.3149 -120696.9598 1370.1162 0.0000 0.0000 31787.8799 -65378.1886 309.5456 -65158.2964 -65151.8422 309.8768 17.4612 40.4000 459417.6587 79.0232 81.9159 PRESSURE: 845800 -288.766 -109.431 -297.017 -109.431 131.643 -322.069 -297.017 -322.069 -2.00938 GPRESSURE: 845800 -132.502 -216.748 -248.008 -48.6163 128.657 -352.53 -201.019 -446.515 -65.6151 PRESSAVG: 845800 -77.6186 100.8 -35.8746 100.8 1.6744 -119.622 -35.8746 -119.622 -125.18 GPRESSAVG: 845800 -75.1952 98.3955 -47.1856 96.8732 -7.62371 -124.613 -29.2574 -116.925 -126.614 ENERGY: 845800 2908.2422 12446.0342 6502.1509 270.2730 -120740.9705 1480.5754 0.0000 0.0000 31862.2514 -65271.4434 310.2698 -65049.9013 -65052.1940 309.9761 -53.0443 -23.1535 459185.1406 -67.0415 -69.8110 PRESSURE: 845850 -10.9298 101.331 12.7764 101.331 -589.178 35.1455 12.7764 35.1455 -358.566 GPRESSURE: 845850 -70.6485 174.96 96.9962 69.0743 -513.222 6.01747 75.6716 -4.45085 -237.921 PRESSAVG: 845850 23.3079 122.527 -12.9052 122.527 -3.3274 -17.5912 -12.9052 -17.5912 56.0393 GPRESSAVG: 845850 11.6468 129.874 -7.73135 112.038 8.39857 -22.5899 -10.2364 -24.1077 55.9795 ENERGY: 845850 2865.1720 12466.3188 6565.5688 257.8132 -120797.7640 1308.2968 0.0000 0.0000 31917.1598 -65417.4346 310.8045 -65193.8036 -65199.3251 311.0747 -319.5580 -273.9304 459344.4863 25.3399 25.3416 PRESSURE: 845900 76.8609 -307.458 274.737 -307.458 235.08 -73.4235 274.737 -73.4235 111.626 GPRESSURE: 845900 231.705 -147.228 113.628 -424.653 129.504 8.8256 279.687 -11.1272 60.7012 PRESSAVG: 845900 -69.5875 15.6922 45.5768 15.6922 114.129 58.5894 45.5768 58.5894 -65.986 GPRESSAVG: 845900 -64.8109 17.8045 25.7926 30.3703 104.636 64.402 43.7595 73.1724 -65.7764 ENERGY: 845900 2918.9672 12387.2047 6584.6396 250.1259 -121121.9394 1660.0406 0.0000 0.0000 31658.8355 -65662.1260 308.2890 -65439.8287 -65440.2881 310.1521 141.1892 140.6368 458499.5458 -7.1482 -8.6504 PRESSURE: 845950 239.124 16.3242 -34.3555 16.3242 168.757 -234.778 -34.3555 -234.778 -67.2339 GPRESSURE: 845950 137.628 52.526 -84.9417 -62.6845 216.437 -203.248 -33.4846 -262.228 33.7192 PRESSAVG: 845950 -70.3687 28.3657 -15.5794 28.3657 -0.624892 -6.43808 -15.5794 -6.43808 32.9351 GPRESSAVG: 845950 -74.8042 39.5189 -2.02381 14.6997 6.66755 -1.26793 -21.6848 -14.4614 35.0917 ENERGY: 845950 2844.4449 12324.1887 6579.1047 289.1584 -120999.0393 1433.3778 0.0000 0.0000 31870.7930 -65657.9718 310.3530 -65439.0277 -65430.9983 308.6744 113.5492 129.2614 459005.9379 -12.6861 -11.0150 PRESSURE: 846000 -610.433 -164.653 -45.7762 -164.653 -92.4551 -25.752 -45.7762 -25.752 -141.982 GPRESSURE: 846000 -523.78 -239.616 40.146 -175.55 -31.9202 -75.8375 -43.2193 1.51946 -156.143 PRESSAVG: 846000 -240.021 -10.6684 3.87317 -10.6684 104.941 -115.887 3.87317 -115.887 23.7557 GPRESSAVG: 846000 -237.534 -27.5624 9.90967 -18.2866 108.629 -120.046 12.5718 -100.01 19.0901 TIMING: 846000 CPU: 2712.09, 0.0287718/step Wall: 2712.09, 0.0287718/step, 1.24678 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: 846000 2871.6915 12546.1684 6567.2015 263.2731 -120799.7663 1207.7526 0.0000 0.0000 31831.9029 -65511.7763 309.9743 -65293.8940 -65282.6909 310.0468 -281.6233 -237.2810 458732.0650 -37.1083 -36.6050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 846000 WRITING COORDINATES TO DCD FILE AT STEP 846000 WRITING COORDINATES TO RESTART FILE AT STEP 846000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 846000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 846050 -44.8827 -87.8155 328.428 -87.8155 110.516 -109.526 328.428 -109.526 75.2801 GPRESSURE: 846050 -24.535 82.7112 304.945 -36.4661 68.8631 -146.526 295.356 -153.098 134.681 PRESSAVG: 846050 -92.2178 1.99228 -31.4567 1.99228 -62.1526 -0.661561 -31.4567 -0.661561 -15.7331 GPRESSAVG: 846050 -102.659 15.7748 -45.8027 13.2258 -65.6967 -1.97255 -29.7919 -4.14629 -9.0332 ENERGY: 846050 2869.9318 12313.7247 6556.1690 278.1397 -120944.0885 1403.0714 0.0000 0.0000 31981.0706 -65541.9814 311.4269 -65319.2389 -65324.8098 310.1248 46.9711 59.6697 458586.3671 -56.7012 -59.1298 PRESSURE: 846100 -169.108 50.4648 262.37 50.4648 -145.402 -162.653 262.37 -162.653 41.4951 GPRESSURE: 846100 -226.665 79.8599 227.961 76.6717 43.7758 -102.269 179.969 -212.897 -13.7204 PRESSAVG: 846100 -89.0038 -117.933 20.3121 -117.933 -27.2164 -47.6988 20.3121 -47.6988 -81.679 GPRESSAVG: 846100 -83.2308 -115.993 14.8467 -116.6 -25.7506 -43.5092 26.7119 -57.8642 -90.9473 ENERGY: 846100 2934.8326 12560.3253 6526.1769 272.1646 -120852.8262 1333.0479 0.0000 0.0000 31780.9538 -65445.3251 309.4782 -65219.2095 -65235.4940 309.3790 -91.0050 -65.5366 458642.8149 -65.9664 -66.6429 PRESSURE: 846150 152.266 447.622 -180.969 447.622 -162.611 -138.474 -180.969 -138.474 288.299 GPRESSURE: 846150 115.734 440.751 -173.114 351.647 -207.137 -151.729 -136.944 -71.9779 388.906 PRESSAVG: 846150 130.164 1.94419 -85.4633 1.94419 -152.935 -87.4074 -85.4633 -87.4074 56.8927 GPRESSAVG: 846150 134.588 5.09753 -69.8154 8.46621 -155.375 -96.0129 -101.468 -82.2223 59.0936 ENERGY: 846150 2914.4293 12473.7806 6588.8090 278.6903 -120986.7453 1515.0927 0.0000 0.0000 31801.4387 -65414.5046 309.6777 -65192.5298 -65191.4752 310.2375 92.6513 99.1675 458401.1960 11.3739 12.7690 PRESSURE: 846200 -296.755 229.044 -42.1439 229.044 63.2261 162.72 -42.1439 162.72 -143.303 GPRESSURE: 846200 -162.994 221.758 -10.9349 97.9592 13.3905 151.061 90.6993 185.356 -150.498 PRESSAVG: 846200 15.9618 64.5818 -155.774 64.5818 50.6574 -116.236 -155.774 -116.236 9.70359 GPRESSAVG: 846200 16.3354 65.2432 -159.661 43.521 47.0703 -112.249 -164.982 -111.411 10.2158 ENERGY: 846200 2869.6950 12519.5391 6537.0162 244.0941 -120959.8445 1414.1849 0.0000 0.0000 31976.2996 -65399.0157 311.3804 -65175.4701 -65180.0361 310.7125 -125.6106 -100.0340 458510.7275 25.4409 24.5405 PRESSURE: 846250 108.754 156.486 -149.306 156.486 -324.565 -104.233 -149.306 -104.233 196.755 GPRESSURE: 846250 69.8437 249.524 -273.406 203.494 -223.683 -217.258 -73.2545 38.1113 238.021 PRESSAVG: 846250 162.814 37.4618 -10.1002 37.4618 91.7922 9.76727 -10.1002 9.76727 -24.0872 GPRESSAVG: 846250 166.788 31.6684 -6.75175 56.2398 96.1502 14.6033 9.79007 3.0538 -32.5145 ENERGY: 846250 2824.0801 12428.8547 6562.7256 256.8062 -120796.5835 1481.5095 0.0000 0.0000 31918.0340 -65324.5732 310.8130 -65103.9963 -65098.7640 310.3428 -6.3520 28.0605 458931.7161 76.8396 76.8078 PRESSURE: 846300 -183.14 -134.337 -215.894 -134.337 -296.659 -183.159 -215.894 -183.159 52.5527 GPRESSURE: 846300 -246.668 -125.913 -187.851 -135.721 -225.378 -192.223 -375.758 -291.223 100.092 PRESSAVG: 846300 -81.0136 37.6777 13.451 37.6777 -248.42 -132.797 13.451 -132.797 2.25508 GPRESSAVG: 846300 -78.0327 44.7246 7.27423 37.6469 -244.47 -140.013 -7.45763 -129.907 0.543899 ENERGY: 846300 2847.5663 12476.3262 6560.9174 271.5839 -120630.9817 1314.4796 0.0000 0.0000 31766.2436 -65393.8647 309.3349 -65170.1330 -65174.9448 309.6893 -142.4154 -123.9846 458875.9401 -109.0594 -107.3197 PRESSURE: 846350 -198.947 39.2856 135.636 39.2856 -316.347 -177.941 135.636 -177.941 -331.105 GPRESSURE: 846350 -190.295 -122.623 297.499 105.006 -387.767 -183.978 331.331 -187.107 -239.114 PRESSAVG: 846350 98.1184 4.66634 1.37767 4.66634 37.4996 -55.3176 1.37767 -55.3176 -18.028 GPRESSAVG: 846350 98.537 6.60928 5.234 2.97904 30.6935 -62.0194 13.3038 -53.9413 -19.0619 ENERGY: 846350 2903.1820 12452.0098 6573.8803 253.9486 -120705.8935 1296.5868 0.0000 0.0000 31821.3684 -65404.9177 309.8717 -65185.8107 -65176.2217 308.5192 -282.1331 -272.3917 459278.5113 39.1966 36.7229 PRESSURE: 846400 -91.1245 -22.4478 -294.858 -22.4478 91.0143 173.582 -294.858 173.582 174.896 GPRESSURE: 846400 -82.595 -123.196 -331.596 25.668 108.162 14.9247 -236.359 64.8177 232.371 PRESSAVG: 846400 -91.6174 13.9403 -65.0401 13.9403 -118.181 -50.8738 -65.0401 -50.8738 -46.4508 GPRESSAVG: 846400 -87.2552 14.9477 -72.3661 14.162 -121.948 -52.3771 -63.3826 -61.7711 -40.8082 ENERGY: 846400 2894.9977 12387.2273 6585.5260 278.9655 -120693.2343 1360.8838 0.0000 0.0000 31806.4785 -65379.1556 309.7267 -65159.0321 -65155.8512 309.1798 58.2618 85.9791 459543.3511 -85.4165 -83.3372 PRESSURE: 846450 -527.715 -146.433 -469.086 -146.433 -388.052 -108.007 -469.086 -108.007 19.0075 GPRESSURE: 846450 -433.89 -79.0883 -439.376 -147.212 -412.003 -132.399 -457.655 -12.5059 18.7134 PRESSAVG: 846450 -155.096 18.4606 -16.5473 18.4606 -103.648 -45.1746 -16.5473 -45.1746 13.8913 GPRESSAVG: 846450 -165.165 27.3497 -16.6626 7.7047 -91.7849 -49.3694 -24.0973 -31.9668 10.1005 ENERGY: 846450 2869.4130 12482.2055 6574.9544 260.7830 -120591.3201 1277.2628 0.0000 0.0000 31726.1460 -65400.5554 308.9445 -65176.6824 -65188.3540 309.3472 -298.9200 -275.7265 460555.6706 -81.6177 -82.2831 PRESSURE: 846500 365.589 137.595 -250.146 137.595 -174.784 -180.954 -250.146 -180.954 18.4577 GPRESSURE: 846500 347.324 42.13 -220.779 123.725 -143.618 -176.613 -179.622 -159.948 66.3187 PRESSAVG: 846500 -195.071 -44.4389 -46.2316 -44.4389 63.1533 -109.421 -46.2316 -109.421 -82.6071 GPRESSAVG: 846500 -176.751 -45.2873 -45.999 -33.7333 45.4423 -101.905 -31.8555 -111.144 -83.2574 TIMING: 846500 CPU: 2726.55, 0.0289264/step Wall: 2726.55, 0.0289264/step, 1.24946 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: 846500 2845.6059 12495.7938 6599.6849 277.7801 -120986.0276 1563.6308 0.0000 0.0000 31912.4263 -65291.1057 310.7584 -65066.7888 -65078.2518 309.9978 69.7543 90.0082 460347.8657 -71.5084 -71.5220 PRESSURE: 846550 89.7418 246.805 -190.868 246.805 47.0668 6.02292 -190.868 6.02292 340.133 GPRESSURE: 846550 120.296 147.236 -48.8021 151.203 32.44 -110.461 -294.211 -42.5045 382.209 PRESSAVG: 846550 -2.45013 43.7184 -58.5876 43.7184 81.2795 -48.694 -58.5876 -48.694 -7.09344 GPRESSAVG: 846550 -10.4125 33.6792 -57.0926 36.9986 80.8834 -57.6498 -63.9226 -42.419 -6.88812 ENERGY: 846550 2896.4719 12399.5853 6539.0410 265.0077 -120850.8718 1571.4535 0.0000 0.0000 31979.6801 -65199.6323 311.4133 -64977.2594 -64979.4723 310.5099 158.9805 178.3149 459370.5999 23.9120 21.1943 PRESSURE: 846600 -738.357 -45.828 -152.446 -45.828 -204.177 -291.346 -152.446 -291.346 -187.496 GPRESSURE: 846600 -708.435 38.2914 -149.996 15.8081 -159.858 -74.2936 -116.87 -176.745 -159.511 PRESSAVG: 846600 190.354 -73.9839 -50.4593 -73.9839 135.443 -80.8521 -50.4593 -80.8521 29.4507 GPRESSAVG: 846600 186.23 -60.5842 -53.4912 -78.8819 144.306 -76.4358 -50.5329 -80.5344 25.2877 ENERGY: 846600 2829.2203 12494.6429 6623.6221 260.1436 -120601.3713 1331.3806 0.0000 0.0000 31879.0815 -65183.2804 310.4337 -64959.8176 -64962.5771 311.2814 -376.6766 -342.6011 459882.3806 118.4158 118.6079 PRESSURE: 846650 102.389 -146.891 -142.284 -146.891 228.55 -83.063 -142.284 -83.063 86.5087 GPRESSURE: 846650 152.717 -227.344 -271.838 -232.345 260.051 -68.1925 -118.687 -143.503 165.45 PRESSAVG: 846650 -91.8032 -12.1435 47.3901 -12.1435 -41.105 -59.2889 47.3901 -59.2889 50.7797 GPRESSAVG: 846650 -87.0209 -17.0221 51.5389 -6.76579 -50.4092 -41.1684 43.9607 -61.6863 52.6462 ENERGY: 846650 2890.8044 12426.4576 6543.2095 249.4629 -120847.6658 1600.7306 0.0000 0.0000 31937.8287 -65199.1721 311.0058 -64974.0646 -64985.8206 309.8305 139.1493 192.7393 459801.3487 -27.3762 -28.2613 PRESSURE: 846700 -340.474 160.186 131.685 160.186 -19.5382 -147.692 131.685 -147.692 7.565 GPRESSURE: 846700 -191.495 130.672 74.7277 189.209 46.0102 -73.3072 193.82 -123.644 -108.591 PRESSAVG: 846700 130.543 -12.5223 -9.79433 -12.5223 250.301 29.9677 -9.79433 29.9677 -68.4245 GPRESSAVG: 846700 133.3 -21.4764 -13.4245 -10.5399 240.373 26.1477 -0.264175 29.3435 -75.9301 ENERGY: 846700 2845.3599 12514.4490 6539.2344 257.7878 -120884.2254 1443.4327 0.0000 0.0000 31945.4953 -65338.4663 311.0805 -65118.4604 -65110.9248 310.3530 -117.4824 -84.6921 459904.1232 104.1399 99.2479 PRESSURE: 846750 -142.971 -95.091 19.4903 -95.091 -53.958 -91.0228 19.4903 -91.0228 -808.15 GPRESSURE: 846750 -167.302 10.2996 179.677 55.3107 -23.4493 24.0131 -120.76 -107.987 -785.875 PRESSAVG: 846750 18.6511 9.78061 14.06 9.78061 -72.3448 59.418 14.06 59.418 6.87576 GPRESSAVG: 846750 17.603 19.342 19.7048 11.8128 -71.4159 44.5383 5.64433 63.2738 6.09846 ENERGY: 846750 2917.6988 12336.1876 6600.6864 240.3325 -120726.0593 1436.9554 0.0000 0.0000 31947.2501 -65246.9484 311.0975 -65025.0604 -65028.4087 310.4209 -335.0264 -325.5420 460010.0711 -15.6060 -15.9048 PRESSURE: 846800 -83.1469 188.524 22.2357 188.524 -111.146 171.556 22.2357 171.556 185.587 GPRESSURE: 846800 -138.901 113.548 -103.284 149.214 0.357045 189.72 194.141 -61.9076 169.026 PRESSAVG: 846800 195.337 97.6942 31.6962 97.6942 180.621 37.3031 31.6962 37.3031 52.1161 GPRESSAVG: 846800 194.09 90.0964 32.0578 102.449 186.359 41.9767 35.6436 40.766 55.6604 ENERGY: 846800 2840.4019 12467.4760 6542.2091 247.8896 -120742.5408 1455.3630 0.0000 0.0000 31962.2843 -65226.9168 311.2439 -65005.4163 -65005.5622 312.0022 -2.9021 10.1608 459281.9165 142.6913 145.3698 PRESSURE: 846850 209.875 -58.8333 232.18 -58.8333 213.442 -420.481 232.18 -420.481 100.713 GPRESSURE: 846850 257.839 73.3767 217.25 32.4602 246.105 -397.464 124.934 -411.558 70.3319 PRESSAVG: 846850 2.01458 46.8424 76.3621 46.8424 240.529 -12.0196 76.3621 -12.0196 -50.4007 GPRESSAVG: 846850 2.20154 58.8788 62.8999 27.1135 244.156 -7.78638 84.5987 -24.9131 -54.3102 ENERGY: 846850 2911.8060 12487.8577 6529.0986 256.1522 -120564.4217 1498.1301 0.0000 0.0000 31762.9511 -65118.4260 309.3029 -64896.3152 -64900.3502 310.6650 174.6767 191.4255 459298.1188 64.0477 64.0159 PRESSURE: 846900 33.2689 -82.5866 -31.8885 -82.5866 -273.464 -102.531 -31.8885 -102.531 413.322 GPRESSURE: 846900 119.462 21.179 0.144593 -73.9772 -313.106 -184.548 -103.062 -58.6421 450.93 PRESSAVG: 846900 -168.816 -33.3394 13.2152 -33.3394 -16.7675 -51.9262 13.2152 -51.9262 38.9016 GPRESSAVG: 846900 -165.43 -37.843 20.3227 -22.9069 -13.0032 -45.2761 3.60952 -42.1671 38.0998 ENERGY: 846900 2832.2107 12423.3023 6584.6651 263.0947 -120558.2951 1366.7958 0.0000 0.0000 31967.6756 -65120.5508 311.2964 -64900.1667 -64897.8338 310.6421 57.7090 85.7616 460196.0852 -48.8939 -46.7779 PRESSURE: 846950 39.4878 106.362 -206.725 106.362 -349.999 314.01 -206.725 314.01 -45.6886 GPRESSURE: 846950 8.82791 -88.915 -124.694 111.325 -287.209 271.835 -197.579 277.072 43.5964 PRESSAVG: 846950 -31.9117 -6.44857 -13.6031 -6.44857 -199.461 -86.7003 -13.6031 -86.7003 -24.5304 GPRESSAVG: 846950 -32.1988 -0.470871 -7.10861 -32.1366 -198.734 -104.167 -9.55218 -85.2613 -23.7643 ENERGY: 846950 2860.6394 12442.7189 6521.2916 240.5026 -120679.7187 1442.2013 0.0000 0.0000 31882.7879 -65289.5770 310.4698 -65069.0505 -65066.5739 310.8406 -118.7334 -78.2616 459500.5612 -85.3011 -84.8990 PRESSURE: 847000 -702.146 56.2314 164.519 56.2314 83.5261 -236.165 164.519 -236.165 542.079 GPRESSURE: 847000 -501.252 76.018 175.765 47.9559 62.6451 -129.073 161.89 -323.116 453.594 PRESSAVG: 847000 11.4963 6.29022 58.0478 6.29022 10.1774 123.741 58.0478 123.741 44.8979 GPRESSAVG: 847000 17.1671 -0.641988 62.2803 11.0323 -0.487968 132.901 54.7331 113.733 49.9383 TIMING: 847000 CPU: 2740.97, 0.0288293/step Wall: 2740.97, 0.0288293/step, 1.24126 hours remaining, 81762 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 847000 2892.5084 12366.1439 6568.2652 272.2515 -120796.1547 1576.0767 0.0000 0.0000 31800.5723 -65320.3368 309.6692 -65096.4018 -65105.7335 310.8506 -25.5136 4.9957 458798.6130 22.1906 22.2058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 847000 WRITING COORDINATES TO DCD FILE AT STEP 847000 WRITING COORDINATES TO RESTART FILE AT STEP 847000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 847000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 847050 23.0746 -26.0907 153.042 -26.0907 85.4388 410.513 153.042 410.513 304.945 GPRESSURE: 847050 17.2701 131.508 187.795 93.4269 178.27 405.568 268.844 464.014 300.88 PRESSAVG: 847050 187.247 -56.3587 28.5588 -56.3587 16.4756 38.2649 28.5588 38.2649 -53.8859 GPRESSAVG: 847050 188.243 -51.1707 20.2255 -49.6117 22.3812 45.4458 25.8378 52.8588 -55.2417 ENERGY: 847050 2854.2905 12545.1242 6550.6927 257.9647 -120702.0161 1301.4951 0.0000 0.0000 31944.7243 -65247.7246 311.0729 -65025.9744 -65027.2552 310.3592 137.8196 165.4731 459218.8551 49.9457 51.7943 PRESSURE: 847100 434.092 29.0308 166.677 29.0308 34.4809 -315.755 166.677 -315.755 -6.77026 GPRESSURE: 847100 450.389 40.1875 168.357 10.8808 73.1606 -235.105 126.934 -178.376 -1.29289 PRESSAVG: 847100 -61.6617 8.83662 -21.9488 8.83662 -32.9685 -149.857 -21.9488 -149.857 -96.282 GPRESSAVG: 847100 -65.5469 11.3178 -15.0388 1.79928 -31.6512 -156.467 -19.0135 -140.303 -97.0574 ENERGY: 847100 2859.9448 12415.7141 6568.4012 255.6576 -120771.7896 1420.2048 0.0000 0.0000 31956.4529 -65295.4143 311.1872 -65077.2679 -65065.6951 311.0135 153.9344 174.0854 459292.4098 -63.6374 -64.7518 PRESSURE: 847150 111.892 153.767 221.593 153.767 874.565 39.1152 221.593 39.1152 -287.65 GPRESSURE: 847150 41.6435 131.217 224.376 52.6203 891.768 95.465 76.2813 -1.03292 -168.982 PRESSAVG: 847150 89.0472 -34.3671 -35.9883 -34.3671 76.9045 -197.793 -35.9883 -197.793 -22.9367 GPRESSAVG: 847150 86.735 -44.7426 -39.7891 -26.4514 74.6798 -193.902 -45.6729 -216.798 -21.5431 ENERGY: 847150 2807.4936 12551.0636 6623.6375 288.8214 -121048.3906 1636.0557 0.0000 0.0000 31904.7548 -65236.5640 310.6837 -65013.5521 -65023.8726 311.1937 232.9356 254.8099 458935.6705 47.6717 46.6239 PRESSURE: 847200 566.859 -356.953 -194.471 -356.953 299.65 78.4832 -194.471 78.4832 155.725 GPRESSURE: 847200 527.043 -177.86 -170.449 -277.871 342.564 32.8564 98.5706 201.747 225.585 PRESSAVG: 847200 220.514 8.41813 26.0565 8.41813 199.685 52.4157 26.0565 52.4157 56.9888 GPRESSAVG: 847200 216.855 11.8755 34.5265 5.99648 204.012 55.133 34.232 53.3648 57.9439 ENERGY: 847200 2912.1519 12591.3309 6544.4435 253.0256 -120690.3960 1531.0285 0.0000 0.0000 31620.8613 -65237.5542 307.9192 -65017.2346 -65013.3162 310.8741 340.7445 365.0639 459008.8464 159.0625 159.6035 PRESSURE: 847250 -356.469 -75.8483 -189.111 -75.8483 -404.435 86.1541 -189.111 86.1541 -716.013 GPRESSURE: 847250 -207.553 33.1714 -157.976 38.9271 -403.003 3.41071 -342.183 53.5472 -771.64 PRESSAVG: 847250 -1.68756 -43.8097 -135.416 -43.8097 160.844 -45.5847 -135.416 -45.5847 -33.8432 GPRESSAVG: 847250 1.33706 -33.76 -145.237 -51.5841 155.732 -43.9407 -136.4 -47.5944 -35.9974 ENERGY: 847250 2900.3300 12527.6843 6549.9247 261.3405 -120642.9998 1226.6247 0.0000 0.0000 31984.4383 -65192.6572 311.4597 -64972.1277 -64969.4273 310.7711 -492.3056 -460.7318 460225.8330 41.7710 40.3573 PRESSURE: 847300 -131.512 61.6793 -396.687 61.6793 -246.734 -26.3863 -396.687 -26.3863 -292.922 GPRESSURE: 847300 -178.738 95.0612 -329.361 -8.66798 -126.503 -138.762 -281.424 -27.1561 -247.447 PRESSAVG: 847300 65.4454 133.454 -87.0237 133.454 68.8271 -73.4407 -87.0237 -73.4407 -60.6658 GPRESSAVG: 847300 68.2704 134.202 -87.4055 123.401 72.5131 -77.6807 -85.4632 -78.5208 -64.8713 ENERGY: 847300 2956.8325 12457.2932 6560.8384 257.1573 -120723.8702 1335.7614 0.0000 0.0000 31970.9741 -65185.0133 311.3286 -64962.2788 -64970.7312 310.8998 -223.7226 -184.2292 459568.3450 24.5356 25.3041 PRESSURE: 847350 -55.4542 44.4112 -94.9107 44.4112 18.2703 236.499 -94.9107 236.499 149.777 GPRESSURE: 847350 -41.5245 56.686 -189.957 -11.4532 99.1187 345.02 -65.2 228.522 133.92 PRESSAVG: 847350 20.5545 -16.4607 38.8325 -16.4607 -28.0094 -37.2371 38.8325 -37.2371 -71.8859 GPRESSAVG: 847350 13.8865 -26.1093 46.5928 -11.8237 -28.0694 -31.1243 35.871 -33.8412 -58.8594 ENERGY: 847350 2844.2549 12475.8263 6523.6740 259.9206 -120723.5132 1344.1871 0.0000 0.0000 32169.5579 -65106.0923 313.2623 -64885.5619 -64887.2109 310.6604 37.5309 63.8379 458711.7588 -26.4469 -24.3474 PRESSURE: 847400 -360.081 -294.373 187.151 -294.373 221.177 113.476 187.151 113.476 339.904 GPRESSURE: 847400 -350.524 -296.296 197.204 -283.023 201.765 33.4704 -20.8333 50.0972 412.466 PRESSAVG: 847400 -103.199 -48.6169 29.4655 -48.6169 71.2245 24.492 29.4655 24.492 -44.5229 GPRESSAVG: 847400 -82.8635 -36.5694 31.5476 -31.3354 66.7867 24.2246 35.7952 20.8744 -52.4494 ENERGY: 847400 2959.9257 12458.3790 6530.3003 260.7667 -120392.7610 1195.8424 0.0000 0.0000 31803.3802 -65184.1667 309.6966 -64961.8602 -64968.6594 311.2730 67.0002 87.9024 458335.0573 -25.4993 -22.8420 PRESSURE: 847450 -180.807 -274.124 -14.3072 -274.124 -64.2571 299.088 -14.3072 299.088 -336.579 GPRESSURE: 847450 -97.9571 -343.092 -21.5186 -399.786 -109.325 389.891 125.124 233.74 -301.314 PRESSAVG: 847450 -50.19 106.382 37.834 106.382 34.5202 -64.4808 37.834 -64.4808 54.56 GPRESSAVG: 847450 -53.7639 101.137 33.4673 102.475 34.9213 -76.9636 37.4841 -55.0366 55.2482 ENERGY: 847450 2860.6610 12298.6119 6562.2630 236.4989 -120424.2890 1194.4523 0.0000 0.0000 31940.5393 -65331.2627 311.0322 -65112.3180 -65107.2558 310.3953 -193.8809 -169.5321 458580.0810 12.9634 12.1352 PRESSURE: 847500 -241.001 -148.429 10.6141 -148.429 -482.395 83.394 10.6141 83.394 -283.007 GPRESSURE: 847500 -296.32 -100.828 136.263 -145.452 -400.912 110.077 23.8055 237.41 -267.865 PRESSAVG: 847500 -62.408 29.3004 -59.7497 29.3004 -204.993 -112.678 -59.7497 -112.678 3.66114 GPRESSAVG: 847500 -66.3089 34.8165 -50.4927 24.4417 -201.926 -98.2512 -58.4599 -123.171 6.31964 TIMING: 847500 CPU: 2755.38, 0.0288214/step Wall: 2755.38, 0.0288214/step, 1.23692 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: 847500 2866.9447 12364.5043 6555.6245 287.2852 -120455.3745 1212.9997 0.0000 0.0000 31858.1908 -65309.8252 310.2303 -65090.2790 -65085.4235 310.6515 -335.4679 -321.6992 459349.0669 -87.9134 -87.3050 PRESSURE: 847550 292.155 186.126 170.926 186.126 179.242 -215.553 170.926 -215.553 140.844 GPRESSURE: 847550 407.354 108.876 105.002 168.282 183.398 -264.987 109.483 -151.284 100.566 PRESSAVG: 847550 -70.1087 39.0775 58.6125 39.0775 -49.3189 67.7041 58.6125 67.7041 68.0525 GPRESSAVG: 847550 -66.1834 29.7442 64.849 44.7961 -55.959 69.2811 53.3951 73.499 59.6303 ENERGY: 847550 2867.1426 12429.0461 6545.7656 260.6408 -120628.8588 1276.8821 0.0000 0.0000 31808.2259 -65441.1556 309.7437 -65215.5463 -65232.7346 310.4714 204.0804 230.4394 458904.5714 -17.1250 -20.8374 PRESSURE: 847600 -29.42 -168.972 -63.7599 -168.972 50.115 135.329 -63.7599 135.329 -29.1188 GPRESSURE: 847600 37.4271 -19.98 -141.713 -110.993 15.2394 56.8342 -18.2621 44.5521 -39.3358 PRESSAVG: 847600 -151.967 48.9666 89.3968 48.9666 -64.9818 -28.0932 89.3968 -28.0932 -3.30269 GPRESSAVG: 847600 -155.563 67.5025 81.4689 49.5241 -61.5916 -28.9565 94.8778 -33.4537 -3.37785 ENERGY: 847600 2873.5877 12489.8408 6588.4203 260.1341 -120666.2227 1290.4958 0.0000 0.0000 31841.3009 -65322.4430 310.0658 -65103.0306 -65101.4133 310.9291 -2.8080 4.4436 458984.8083 -73.4172 -73.5108 PRESSURE: 847650 395.082 -73.7019 -61.5008 -73.7019 47.0459 -178.52 -61.5008 -178.52 -117.047 GPRESSURE: 847650 339.727 -147.298 -161.757 1.97257 103.898 -147.966 75.2548 -208.283 -52.6175 PRESSAVG: 847650 52.0068 -11.9197 -19.4987 -11.9197 -26.7467 -75.3314 -19.4987 -75.3314 24.5982 GPRESSAVG: 847650 45.5634 -28.2863 -21.8781 -0.540334 -22.3366 -72.3506 -16.2856 -74.1668 31.9188 ENERGY: 847650 2878.7836 12356.7301 6587.3010 251.5529 -120869.0940 1476.1213 0.0000 0.0000 31887.5306 -65431.0745 310.5160 -65210.3939 -65207.9017 310.8428 108.3602 130.3359 458690.9063 16.6194 18.3819 PRESSURE: 847700 -0.42455 -291.114 -152.935 -291.114 122.628 194.393 -152.935 194.393 325.895 GPRESSURE: 847700 22.134 -237.332 -56.0404 -370.074 3.82838 150.157 -196.029 144.859 426.493 PRESSAVG: 847700 50.9458 12.973 -50.9505 12.973 -108.802 39.6644 -50.9505 39.6644 68.2615 GPRESSAVG: 847700 48.2325 13.1243 -39.5685 -1.95537 -114.495 33.8426 -55.4955 38.7226 73.4798 ENERGY: 847700 2972.7003 12298.0417 6548.6648 264.9509 -120631.8641 1425.6213 0.0000 0.0000 31693.3168 -65428.5682 308.6248 -65207.3605 -65209.9016 310.3470 149.3662 150.8186 459647.9116 3.4684 2.4059 PRESSURE: 847750 97.4077 144.118 195.248 144.118 -362.822 -33.7244 195.248 -33.7244 -307.587 GPRESSURE: 847750 79.683 59.4872 131.805 91.8265 -180.686 37.6999 80.6694 26.1058 -377.349 PRESSAVG: 847750 -172.269 -200.219 -54.696 -200.219 -144.896 51.1391 -54.696 51.1391 -51.9366 GPRESSAVG: 847750 -171.757 -182.655 -46.9008 -208.164 -134.836 51.1818 -76.4644 52.4431 -64.6592 ENERGY: 847750 2887.8171 12317.8664 6561.6933 269.7064 -120490.7240 1139.2235 0.0000 0.0000 31920.4778 -65393.9395 310.8368 -65173.9428 -65171.5066 309.5073 -191.0003 -159.4506 459834.3830 -123.0337 -123.7506 PRESSURE: 847800 42.0111 580.579 -148.084 580.579 322.901 53.7263 -148.084 53.7263 151.214 GPRESSURE: 847800 10.7278 493.451 -176.26 564.111 451.549 139.696 -25.7593 -62.6017 115.796 PRESSAVG: 847800 -32.4457 126.705 29.1637 126.705 -73.1277 40.8528 29.1637 40.8528 -74.3178 GPRESSAVG: 847800 -27.7047 111.973 23.9366 135.314 -81.8351 42.0281 47.9143 39.9556 -73.4692 ENERGY: 847800 2851.7811 12382.8187 6584.2897 269.5323 -120911.8766 1465.7210 0.0000 0.0000 31961.8430 -65395.8908 311.2396 -65171.1116 -65184.9604 310.5062 172.0421 192.6910 459340.6528 -59.9637 -61.0030 PRESSURE: 847850 18.0531 -162.698 124.167 -162.698 151.178 -135.607 124.167 -135.607 -30.3262 GPRESSURE: 847850 8.7125 -3.92243 108.777 -116.789 143.572 -151.85 79.4223 -37.4675 54.8237 PRESSAVG: 847850 2.16099 65.5089 -115.442 65.5089 4.99109 64.1938 -115.442 64.1938 16.166 GPRESSAVG: 847850 1.54333 74.4699 -116.04 73.8726 0.487067 74.9788 -118.591 59.0341 17.8194 ENERGY: 847850 2847.7198 12658.4401 6465.6257 249.7366 -120817.5596 1528.6545 0.0000 0.0000 31755.2681 -65312.1146 309.2280 -65086.2222 -65103.5434 310.7814 46.3016 69.0362 459361.2321 7.7727 6.6166 PRESSURE: 847900 401.429 48.898 214.992 48.898 -168.018 42.74 214.992 42.74 -31.4334 GPRESSURE: 847900 413.161 11.6456 157.714 123.487 39.2915 -169.034 207.121 3.76229 -140.171 PRESSAVG: 847900 98.7845 108.851 -44.5707 108.851 -0.255379 -82.0865 -44.5707 -82.0865 0.98962 GPRESSAVG: 847900 89.9998 113.692 -59.4779 111.721 10.9649 -84.4746 -35.6236 -76.271 1.47118 ENERGY: 847900 2891.0757 12487.9054 6524.5523 254.8008 -120787.1253 1408.4269 0.0000 0.0000 31955.3781 -65264.9862 311.1767 -65041.9234 -65046.2778 311.1710 67.3256 104.0938 459258.4386 33.1729 34.1453 PRESSURE: 847950 -288.037 130.418 31.5643 130.418 59.744 50.236 31.5643 50.236 35.4202 GPRESSURE: 847950 -171.629 84.3418 59.0038 83.7707 -65.5966 34.6644 136.509 -4.74273 90.7645 PRESSAVG: 847950 24.0567 41.6906 -19.4008 41.6906 -77.1138 63.634 -19.4008 63.634 14.6225 GPRESSAVG: 847950 30.6968 34.6184 -13.1349 28.1276 -80.2787 66.6851 -23.6742 52.5257 3.30239 ENERGY: 847950 2876.8846 12392.9743 6599.8081 267.1469 -120506.6383 1274.6896 0.0000 0.0000 31889.4221 -65205.7126 310.5344 -64985.7123 -64978.5165 311.3320 -64.2911 -48.8205 459600.0820 -12.8115 -15.4265 WRITING COORDINATES TO DCD FILE AT STEP 848000 WRITING COORDINATES TO RESTART FILE AT STEP 848000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 848000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 848000 -167.629 -181.024 -283.064 -181.024 18.837 15.1262 -283.064 15.1262 -90.967 GPRESSURE: 848000 -160.247 -354.027 -208.967 -107.425 200.07 -43.9173 -209.577 -56.1356 -235.521 PRESSAVG: 848000 -48.4775 -14.3313 26.1027 -14.3313 -146.377 52.4136 26.1027 52.4136 -25.118 GPRESSAVG: 848000 -51.3268 -21.2119 20.3612 -18.9005 -147.429 43.7594 27.3405 54.1013 -22.4828 TIMING: 848000 CPU: 2769.83, 0.0288988/step Wall: 2769.83, 0.0288988/step, 1.23623 hours remaining, 81785 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 848000 2906.9290 12368.4337 6508.4153 271.0989 -120580.7057 1411.3746 0.0000 0.0000 31968.9023 -65145.5519 311.3084 -64926.5713 -64919.2472 310.7241 -79.9196 -65.2323 459471.8588 -73.3241 -73.7462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 848000 PRESSURE: 848050 -68.3175 -5.41844 -21.6473 -5.41844 -188.804 -251.837 -21.6473 -251.837 -52.8158 GPRESSURE: 848050 -147.779 -105.254 42.8294 -87.6852 -36.5548 -221.278 -56.5492 -135.519 1.29586 PRESSAVG: 848050 -68.1581 -61.6273 -100.231 -61.6273 -86.3811 136.518 -100.231 136.518 66.595 GPRESSAVG: 848050 -71.189 -64.4658 -86.9839 -50.0031 -75.5325 139.775 -98.0557 138.399 67.8115 ENERGY: 848050 2919.2382 12496.6722 6620.3109 271.7001 -120759.5483 1561.6182 0.0000 0.0000 31730.0262 -65159.9824 308.9822 -64938.2457 -64940.2220 310.5947 -103.3123 -61.0125 459173.0521 -29.3147 -26.3033 PRESSURE: 848100 -88.876 -42.866 -1.65498 -42.866 -69.5671 169.104 -1.65498 169.104 -396.69 GPRESSURE: 848100 1.01148 99.9109 -22.1831 -75.7293 -108.779 122.986 -49.4242 61.9369 -394.223 PRESSAVG: 848100 -71.7323 -88.0184 -45.9656 -88.0184 -76.6505 -62.2528 -45.9656 -62.2528 -41.7728 GPRESSAVG: 848100 -60.9833 -81.999 -41.815 -85.1474 -84.384 -61.0799 -49.4712 -63.1462 -48.4347 ENERGY: 848100 2933.1183 12483.3801 6574.8033 266.1794 -120637.0764 1267.7686 0.0000 0.0000 31952.0311 -65159.7956 311.1441 -64938.8181 -64935.9178 310.9531 -185.0444 -167.3302 460090.0609 -63.3852 -64.6007 PRESSURE: 848150 90.1104 49.3293 -305.602 49.3293 -49.9178 -185.857 -305.602 -185.857 -436.51 GPRESSURE: 848150 43.1963 -24.5824 -178.02 21.9635 4.85327 -183.712 -409.074 -168.409 -381.042 PRESSAVG: 848150 -94.0726 -10.3066 -12.9716 -10.3066 -18.2505 -18.137 -12.9716 -18.137 -29.4742 GPRESSAVG: 848150 -103.612 -1.01502 -18.6111 -7.87144 -8.35912 -24.2863 -14.2959 -12.7362 -31.6558 ENERGY: 848150 2853.5898 12470.7628 6558.4578 280.3947 -120753.5077 1483.3190 0.0000 0.0000 31919.4530 -65187.5305 310.8269 -64966.9540 -64961.5495 311.6575 -132.1058 -110.9976 460054.1218 -47.2658 -47.8755 PRESSURE: 848200 -56.6975 127.191 -318.454 127.191 -88.1254 229.149 -318.454 229.149 209.083 GPRESSURE: 848200 -3.99885 99.6815 -278.972 49.8276 -31.89 215.77 -251.88 225.13 121.961 PRESSAVG: 848200 90.4232 48.1988 -122.796 48.1988 -152.68 53.2968 -122.796 53.2968 -77.4859 GPRESSAVG: 848200 96.2501 41.5238 -112.705 39.1757 -159.228 58.5467 -125.908 51.0266 -82.3197 ENERGY: 848200 2887.1536 12363.1834 6629.5594 262.8581 -120685.9417 1428.8247 0.0000 0.0000 32009.1899 -65105.1726 311.7007 -64884.3409 -64881.8572 310.9508 21.4200 28.6909 459262.4081 -46.5810 -48.4324 PRESSURE: 848250 317.306 39.347 -67.6461 39.347 126.698 102.552 -67.6461 102.552 217.541 GPRESSURE: 848250 408.366 134.989 -1.45192 148.345 149.251 22.0723 -122.42 134.419 188.855 PRESSAVG: 848250 41.7969 -26.9016 -37.976 -26.9016 4.3628 34.6751 -37.976 34.6751 10.3956 GPRESSAVG: 848250 40.9666 -23.3713 -36.1771 -26.7542 -5.92585 33.0848 -36.2385 36.9272 14.9805 ENERGY: 848250 2777.1048 12421.9936 6552.1789 261.0882 -120319.2666 1255.3681 0.0000 0.0000 31952.0523 -65099.4808 311.1443 -64880.0698 -64868.5276 311.5590 220.5149 248.8240 459866.2355 18.8518 16.6738 PRESSURE: 848300 146.372 139.472 -323.107 139.472 -153.466 -104.06 -323.107 -104.06 324.204 GPRESSURE: 848300 147.161 88.4062 -292.488 182.237 -79.2561 -8.27859 -410.238 -210.921 305.978 PRESSAVG: 848300 -154.188 -24.1926 -63.6814 -24.1926 -121.604 -80.6534 -63.6814 -80.6534 12.9453 GPRESSAVG: 848300 -159.191 -26.5879 -76.9473 -19.6431 -120.497 -84.0581 -68.9008 -85.3914 15.1123 ENERGY: 848300 2901.8083 12563.8284 6564.7254 274.0183 -120536.0142 1352.8877 0.0000 0.0000 31935.1065 -64943.6395 310.9793 -64723.5106 -64717.5395 311.4735 105.7033 124.6277 459939.8596 -87.6157 -88.1918 PRESSURE: 848350 -269.094 269.848 41.1361 269.848 -46.1739 -9.97706 41.1361 -9.97706 -488.423 GPRESSURE: 848350 -188.086 268.007 204.615 313.905 -179.257 22.0662 82.5295 39.3703 -360.929 PRESSAVG: 848350 42.2207 71.51 -106.897 71.51 -265.111 -4.43171 -106.897 -4.43171 19.7302 GPRESSAVG: 848350 48.8403 70.7884 -96.3072 62.841 -270.085 -0.619731 -107.086 -9.10275 22.9859 ENERGY: 848350 2844.6641 12450.0118 6609.4399 260.4535 -120421.9983 1264.3904 0.0000 0.0000 32072.8451 -64920.1935 312.3206 -64700.8657 -64690.4992 312.3584 -267.8968 -242.7571 461228.9875 -67.7201 -66.0861 LDB: TIME 2788.18 LOAD: AVG 2.65137 MAX 2.78537 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.806464 LDB: TIME 2788.18 LOAD: AVG 2.65137 MAX 2.70097 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.806464 PRESSURE: 848400 -224.367 -25.1662 148.271 -25.1662 -84.155 328.378 148.271 328.378 647.521 GPRESSURE: 848400 -223.126 -114.144 47.6107 3.10171 -3.42975 306.171 90.7982 93.6888 631.936 PRESSAVG: 848400 -50.4174 -4.52694 67.3677 -4.52694 -134.39 -16.5884 67.3677 -16.5884 -33.1951 GPRESSAVG: 848400 -48.3337 -2.62742 58.4295 -4.61394 -135.706 -16.9117 80.7139 -18.73 -31.4695 ENERGY: 848400 2848.6112 12348.5803 6587.1769 253.0276 -120323.2397 1264.3396 0.0000 0.0000 32020.1415 -65001.3627 311.8073 -64782.7753 -64775.6117 310.7814 112.9995 135.1269 461275.4450 -72.6673 -71.8364 PRESSURE: 848450 9.58222 112.295 366.028 112.295 58.7645 -50.853 366.028 -50.853 376.156 GPRESSURE: 848450 54.89 22.1156 310.157 137.741 174.348 73.5482 289.252 -101.358 329.569 PRESSAVG: 848450 -113.642 -6.10174 108.812 -6.10174 -143.141 13.7719 108.812 13.7719 -47.9813 GPRESSAVG: 848450 -121.493 -3.16763 108.73 -9.29758 -135.732 14.6958 84.6118 17.0719 -48.6226 ENERGY: 848450 2852.7677 12468.0468 6549.6735 257.4090 -120489.4053 1422.2357 0.0000 0.0000 31902.6023 -65036.6703 310.6628 -64816.5522 -64818.0626 310.7758 148.1675 186.2692 461213.8208 -101.5882 -101.9492 PRESSURE: 848500 16.4259 -147.956 -207.78 -147.956 -18.9826 74.271 -207.78 74.271 -141.121 GPRESSURE: 848500 100.863 -166.09 -21.0274 -86.8041 -84.8566 73.2274 -173.588 -18.4973 -131.262 PRESSAVG: 848500 -129.543 -98.9253 -22.8709 -98.9253 91.938 72.6414 -22.8709 72.6414 110.612 GPRESSAVG: 848500 -124.892 -109.136 -14.6236 -92.3829 85.1288 71.4172 -26.5119 69.5798 109.613 TIMING: 848500 CPU: 2784.33, 0.029002/step Wall: 2784.33, 0.029002/step, 1.23661 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: 848500 2899.7975 12315.2738 6508.9916 259.8512 -120416.2592 1348.4207 0.0000 0.0000 31926.5916 -65157.3328 310.8964 -64937.5033 -64933.2028 311.0412 -47.8927 -38.4184 460633.6202 24.3356 23.2832 PRESSURE: 848550 -19.0319 -87.0365 208.012 -87.0365 -353.169 186.691 208.012 186.691 -247.184 GPRESSURE: 848550 0.113778 -131.549 151.69 67.0601 -289.513 125.005 135.03 206.128 -248.804 PRESSAVG: 848550 168.559 -2.35394 -56.1113 -2.35394 -275.566 -34.4301 -56.1113 -34.4301 -38.4758 GPRESSAVG: 848550 171.728 4.59488 -58.0257 7.43438 -269.392 -44.0931 -45.3525 -25.4543 -35.4689 ENERGY: 848550 2914.9123 12450.3872 6591.9904 266.4350 -120541.0289 1311.3935 0.0000 0.0000 31826.2112 -65179.6992 309.9189 -64954.8275 -64971.9026 309.9503 -206.4614 -179.4012 460310.8747 -48.4942 -44.3777 PRESSURE: 848600 22.6938 99.2944 -146.215 99.2944 -107.29 220.971 -146.215 220.971 39.575 GPRESSURE: 848600 -12.4588 129.267 -212.393 34.4545 24.5143 98.2277 -150.402 119.472 8.30465 PRESSAVG: 848600 -58.8258 -88.949 -53.8551 -88.949 -16.7353 -54.0643 -53.8551 -54.0643 38.3218 GPRESSAVG: 848600 -66.1112 -86.4254 -62.9758 -99.8553 -14.6988 -48.3847 -53.2349 -70.7663 42.3189 ENERGY: 848600 2840.6413 12334.5911 6570.4029 267.9653 -120417.2451 1264.7110 0.0000 0.0000 31833.9085 -65305.0250 309.9938 -65086.6919 -65077.3561 309.8761 -15.0072 6.7867 460605.8069 -12.4131 -12.8304 PRESSURE: 848650 -104.173 -108.925 -249.382 -108.925 -166.415 171.544 -249.382 171.544 24.4697 GPRESSURE: 848650 -15.7262 -194.605 -212.481 6.14217 -174.166 173.791 -273.894 44.0273 47.3881 PRESSAVG: 848650 -34.7694 -88.8793 -145.567 -88.8793 29.5441 -4.19808 -145.567 -4.19808 14.6691 GPRESSAVG: 848650 -27.2127 -79.6289 -141.839 -78.9145 27.3042 -8.12005 -147.081 -8.02519 7.79177 ENERGY: 848650 2812.0064 12347.4957 6536.3775 283.2889 -120590.0386 1278.9325 0.0000 0.0000 31923.3654 -65408.5720 310.8650 -65191.0765 -65176.5069 309.4859 -82.0391 -47.5013 460241.5958 3.1479 2.6278 PRESSURE: 848700 122.028 121.276 -142.715 121.276 -289.519 42.2149 -142.715 42.2149 -597.508 GPRESSURE: 848700 76.3968 2.10121 -137.763 49.1693 -241.534 39.0322 40.4647 5.49306 -562.207 PRESSAVG: 848700 -89.4437 12.2651 -134.739 12.2651 -176.827 -4.21685 -134.739 -4.21685 -186.869 GPRESSAVG: 848700 -87.556 6.43952 -129.745 -4.10012 -185.197 2.58872 -124.56 -8.0626 -183.425 ENERGY: 848700 2911.4824 12331.8629 6572.0938 264.2478 -120524.4606 1286.7519 0.0000 0.0000 31803.8465 -65354.1754 309.7011 -65141.5949 -65112.4643 310.1023 -254.9994 -242.4478 459749.2765 -151.0465 -152.0595 PRESSURE: 848750 368.292 94.1146 -34.0062 94.1146 -146.845 -411.023 -34.0062 -411.023 657.912 GPRESSURE: 848750 385.649 105.739 -79.0377 77.076 -229.109 -429.979 74.6377 -314.253 798.706 PRESSAVG: 848750 313.353 74.1361 -7.22976 74.1361 188.51 -26.6764 -7.22976 -26.6764 133.429 GPRESSAVG: 848750 314.053 83.6458 -8.11578 75.369 193.952 -28.4775 -7.53233 -23.085 132.756 ENERGY: 848750 2852.3481 12514.4553 6553.9552 273.5643 -120960.6438 1640.8832 0.0000 0.0000 31748.6406 -65376.7971 309.1635 -65152.8175 -65164.8602 309.8617 293.1198 318.4154 459655.9503 211.7639 213.5871 PRESSURE: 848800 -296.729 126.335 -10.9939 126.335 -51.112 13.6502 -10.9939 13.6502 -636.985 GPRESSURE: 848800 -170.182 242.14 -140.137 -13.209 -74.0184 -74.5953 110.495 124.298 -719.511 PRESSAVG: 848800 -151.037 39.0016 -53.0838 39.0016 -124.582 -55.8803 -53.0838 -55.8803 -10.6101 GPRESSAVG: 848800 -144.457 37.2403 -54.0432 41.2465 -129.681 -57.9611 -53.5506 -43.6925 -12.3797 ENERGY: 848800 2892.1480 12430.7022 6589.7806 278.7510 -120912.8499 1416.8377 0.0000 0.0000 31917.2885 -65387.3419 310.8058 -65168.0593 -65156.6582 309.0911 -328.2755 -321.2371 460982.5156 -95.4100 -95.5060 PRESSURE: 848850 3.516 226.191 -234.459 226.191 14.8414 -166.14 -234.459 -166.14 -177.215 GPRESSURE: 848850 -0.237413 182.686 -333.462 45.4969 72.0628 -221.968 -215.501 -86.8915 -165.586 PRESSAVG: 848850 80.5629 93.425 -114.15 93.425 -52.7738 -4.29635 -114.15 -4.29635 -59.754 GPRESSAVG: 848850 68.7763 88.3369 -117.039 89.296 -45.3743 -11.4816 -115.143 -7.11597 -54.7751 ENERGY: 848850 2797.6532 12443.3473 6580.7369 266.2787 -120995.1326 1429.3581 0.0000 0.0000 32122.1255 -65355.6329 312.8004 -65136.1469 -65124.2209 310.7485 -52.9524 -31.2535 460531.9764 -10.6550 -10.4577 PRESSURE: 848900 -23.5177 -94.3704 -28.9373 -94.3704 -267.079 95.5849 -28.9373 95.5849 -11.4133 GPRESSURE: 848900 30.5701 -189.33 -56.0919 -89.0308 -321.739 14.0456 62.2912 149.601 40.5992 PRESSAVG: 848900 28.4266 19.617 43.3761 19.617 8.28763 31.319 43.3761 31.319 12.7576 GPRESSAVG: 848900 37.0726 14.6127 41.1857 24.5132 9.1394 27.5385 53.3274 35.4313 4.93864 ENERGY: 848900 2852.1809 12343.4847 6568.2649 280.3283 -120488.5883 1286.9947 0.0000 0.0000 31864.8791 -65292.4558 310.2954 -65071.8938 -65065.5138 309.8446 -100.6700 -83.5232 460322.2962 16.4906 17.0502 PRESSURE: 848950 -141.49 83.1409 151.153 83.1409 -323.374 -42.1832 151.153 -42.1832 -329.655 GPRESSURE: 848950 -183.825 67.1175 138.292 -24.0481 -241.303 -10.6143 153.826 -86.9614 -297.427 PRESSAVG: 848950 -108.954 -36.2485 -33.5921 -36.2485 -66.6189 10.8747 -33.5921 10.8747 26.2407 GPRESSAVG: 848950 -108.173 -24.8238 -28.4748 -36.1848 -68.9944 10.5388 -34.3825 7.09743 31.7759 ENERGY: 848950 2860.6352 12419.7854 6560.2906 280.5780 -120225.5778 1048.0493 0.0000 0.0000 31802.0100 -65254.2294 309.6832 -65034.0806 -65027.6239 310.7552 -264.8397 -240.8516 460501.3404 -49.7775 -48.4638 PRESSURE: 849000 136.101 -20.5414 -79.3509 -20.5414 -153.35 -94.4159 -79.3509 -94.4159 319.063 GPRESSURE: 849000 90.2215 -142.725 -10.5135 105.292 11.5363 -74.5346 -174.695 -166.799 294.868 PRESSAVG: 849000 -236.195 31.7317 -75.0538 31.7317 -82.4128 51.31 -75.0538 51.31 -60.0789 GPRESSAVG: 849000 -240.985 24.0796 -70.9037 35.5246 -77.2398 47.4825 -85.5111 33.9059 -61.41 TIMING: 849000 CPU: 2798.64, 0.0286169/step Wall: 2798.64, 0.0286169/step, 1.21622 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: 849000 2842.5402 12471.3078 6536.0093 280.0147 -120241.8260 1263.2688 0.0000 0.0000 31758.7790 -65089.9062 309.2622 -64869.4352 -64866.3311 309.7018 100.6048 132.2086 460633.1854 -126.2288 -126.5448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 849000 WRITING COORDINATES TO DCD FILE AT STEP 849000 WRITING COORDINATES TO RESTART FILE AT STEP 849000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 849000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 849050 -546.421 -31.3942 101.389 -31.3942 -117.379 83.5109 101.389 83.5109 47.331 GPRESSURE: 849050 -470.629 6.12408 145.965 -150.271 -117.623 86.1906 118.037 155.732 34.7757 PRESSAVG: 849050 -98.948 -67.4346 0.99093 -67.4346 -137.922 -27.5182 0.99093 -27.5182 28.467 GPRESSAVG: 849050 -102.161 -71.008 -8.88775 -73.7698 -133.517 -22.9773 1.86594 -11.4657 26.246 ENERGY: 849050 2847.4309 12304.6629 6557.7992 266.6861 -120255.5463 1223.9434 0.0000 0.0000 31906.3405 -65148.6833 310.6992 -64922.9497 -64934.9074 310.1507 -205.4897 -184.4923 460883.3858 -69.4675 -69.8105 PRESSURE: 849100 -186.464 28.9577 -298.358 28.9577 -136.309 142.97 -298.358 142.97 106.203 GPRESSURE: 849100 -103.571 12.9732 -263.183 27.7222 -111.574 27.2651 -238.231 9.5677 90.504 PRESSAVG: 849100 -114.494 76.6969 71.9653 76.6969 -158.095 55.4292 71.9653 55.4292 14.1798 GPRESSAVG: 849100 -103.666 76.9347 72.563 80.1026 -175.18 47.2415 78.0515 56.0998 15.7493 ENERGY: 849100 2860.2671 12403.0004 6538.2119 259.5020 -120560.9237 1336.7649 0.0000 0.0000 31973.1530 -65190.0244 311.3498 -64967.9581 -64969.1012 310.1958 -72.1898 -41.5470 460699.1986 -86.1365 -87.6989 PRESSURE: 849150 -35.4267 -40.058 56.9717 -40.058 335.815 -157.646 56.9717 -157.646 -577.92 GPRESSURE: 849150 -214.014 -47.855 -107.254 55.0658 506.105 -167.247 56.3752 -67.4558 -449.726 PRESSAVG: 849150 25.781 -73.631 -18.5818 -73.631 169.473 0.0233967 -18.5818 0.0233967 27.4922 GPRESSAVG: 849150 13.3716 -80.201 -14.2722 -64.9924 181.531 1.64562 -22.0472 -7.39487 28.8263 ENERGY: 849150 2886.3428 12337.0609 6513.3441 273.5971 -120834.6253 1532.8760 0.0000 0.0000 31983.2591 -65308.1454 311.4482 -65086.8891 -65080.9244 310.9384 -92.5105 -52.5447 460804.3824 74.2488 74.5764 PRESSURE: 849200 -342.513 159.764 -164.034 159.764 -142.186 145.79 -164.034 145.79 -289.099 GPRESSURE: 849200 -277.199 241.781 -304.21 144.121 -256.579 212.17 -81.7218 276.429 -187.242 PRESSAVG: 849200 -145.433 61.1774 11.2991 61.1774 77.2208 16.4832 11.2991 16.4832 -84.5475 GPRESSAVG: 849200 -137.682 59.6407 -0.665818 59.8314 77.1868 8.80778 13.3009 21.1231 -95.4996 ENERGY: 849200 2845.4224 12528.0602 6520.4974 264.7517 -120546.0059 1223.3020 0.0000 0.0000 31987.2998 -65176.6723 311.4875 -64953.1450 -64955.2960 310.3063 -257.9326 -240.3399 461298.6016 -50.9199 -51.9983 PRESSURE: 849250 338.439 63.9654 -95.6074 63.9654 -78.1821 -46.9738 -95.6074 -46.9738 -83.3678 GPRESSURE: 849250 394.423 -120.682 -0.741386 130.217 -24.2315 -7.53189 -204.091 -16.843 -118.835 PRESSAVG: 849250 72.8828 -12.9362 -65.9626 -12.9362 8.40433 54.8131 -65.9626 54.8131 46.2657 GPRESSAVG: 849250 66.7399 -23.3634 -54.5366 -6.4897 7.58169 61.3549 -59.2299 52.4444 50.4082 ENERGY: 849250 2950.7613 12364.5996 6533.2993 250.3229 -120642.5258 1319.8229 0.0000 0.0000 32029.7235 -65193.9963 311.9007 -64969.9173 -64970.8730 311.4743 58.9629 83.7857 461093.0410 42.5176 41.5766 PRESSURE: 849300 -95.2158 -183.341 -2.96094 -183.341 -672 377.58 -2.96094 377.58 -263.402 GPRESSURE: 849300 -121.393 -59.8035 170.778 -162.215 -516.157 335.278 -31.5177 104.912 -259.477 PRESSAVG: 849300 -18.17 -54.2299 100.278 -54.2299 -202.81 88.5777 100.278 88.5777 -9.90632 GPRESSAVG: 849300 -17.8463 -41.3539 102.348 -68.1801 -202.453 83.3064 89.5901 80.5064 -14.2962 ENERGY: 849300 2921.8609 12345.4767 6527.2795 259.5823 -120539.4956 1200.1062 0.0000 0.0000 31947.4293 -65337.7607 311.0993 -65115.1201 -65112.2386 310.7539 -343.5393 -299.0089 461093.2408 -76.9621 -78.1986 PRESSURE: 849350 -365.912 148.033 -178.773 148.033 -193.988 -15.3517 -178.773 -15.3517 267.814 GPRESSURE: 849350 -295.013 72.7999 -107.035 273.09 -188.326 71.15 -111.712 42.2444 279.311 PRESSAVG: 849350 -86.3218 85.3957 54.0793 85.3957 -238.486 80.9069 54.0793 80.9069 -26.3336 GPRESSAVG: 849350 -88.8814 79.7635 50.7983 95.634 -237.556 89.9372 68.3904 75.4383 -17.1448 ENERGY: 849350 2886.0418 12489.3836 6514.8369 254.5822 -120436.9319 1125.4934 0.0000 0.0000 31800.0663 -65366.5276 309.6643 -65143.0957 -65146.0178 309.4963 -97.3623 -68.0095 460702.8672 -117.0472 -114.5274 PRESSURE: 849400 -84.4804 -294.546 244.057 -294.546 126.689 229.556 244.057 229.556 566.571 GPRESSURE: 849400 69.8926 -232.436 232.035 -296.312 92.2608 259.259 260.179 141.128 521.1 PRESSAVG: 849400 -130.125 -6.41589 -10.4347 -6.41589 -204.881 -85.7174 -10.4347 -85.7174 37.0083 GPRESSAVG: 849400 -118.226 -0.858901 -16.5398 -10.0149 -208.562 -88.2978 -8.97626 -70.136 31.2648 ENERGY: 849400 2851.0049 12432.8636 6590.3315 258.8233 -120981.7114 1593.9303 0.0000 0.0000 31790.8071 -65463.9507 309.5741 -65240.4429 -65245.3153 309.8216 202.9266 227.7512 460109.7544 -99.3325 -98.5078 PRESSURE: 849450 87.2806 125.484 -31.0517 125.484 -126.501 134.363 -31.0517 134.363 146.807 GPRESSURE: 849450 52.7657 175.726 92.7087 5.85984 -142.495 72.7576 -22.8502 194.59 267.259 PRESSAVG: 849450 57.635 -11.49 64.3105 -11.49 10.2602 28.7654 64.3105 28.7654 34.4266 GPRESSAVG: 849450 56.2022 -3.89546 72.1322 -12.4108 11.3116 34.0978 56.1188 16.4219 30.0641 ENERGY: 849450 2868.0246 12428.9128 6496.0955 247.0300 -120845.3462 1429.4752 0.0000 0.0000 31891.5778 -65484.2303 310.5554 -65261.3479 -65267.2986 311.0835 35.8622 59.1765 460558.3906 34.1072 32.5260 PRESSURE: 849500 -199.018 92.1031 -111.062 92.1031 -386.387 -33.4309 -111.062 -33.4309 -441.613 GPRESSURE: 849500 -222.534 18.8051 -93.7484 -13.2276 -371.798 -142.407 -82.1827 39.0438 -332.584 PRESSAVG: 849500 -195.838 47.8683 -33.0245 47.8683 17.0916 -121.871 -33.0245 -121.871 -52.6524 GPRESSAVG: 849500 -203.933 40.0537 -26.3573 37.7951 15.7185 -130.889 -43.0638 -117.685 -40.4633 TIMING: 849500 CPU: 2812.94, 0.0286059/step Wall: 2812.94, 0.0286059/step, 1.21178 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: 849500 2877.2084 12429.3167 6563.4057 250.0197 -120678.4336 1267.8330 0.0000 0.0000 31938.1726 -65352.4775 311.0091 -65132.4898 -65124.6763 310.4462 -342.3394 -308.9722 461178.2499 -77.1328 -76.2258 PRESSURE: 849550 -120.659 -87.8108 97.7124 -87.8108 -124.498 289.338 97.7124 289.338 -8.96998 GPRESSURE: 849550 -8.06202 -26.0822 191.623 47.6295 -141.003 259.093 -2.83206 387.268 0.0762017 PRESSAVG: 849550 -187.675 -22.9052 -5.12461 -22.9052 -199.653 46.5641 -5.12461 46.5641 25.1964 GPRESSAVG: 849550 -175.648 -15.6795 -14.7482 -24.8917 -199.871 52.0779 8.18038 44.7988 16.8488 ENERGY: 849550 2775.2888 12453.7753 6554.1249 250.8606 -120896.3171 1366.9450 0.0000 0.0000 32038.7288 -65456.5938 311.9883 -65234.5777 -65232.0938 310.4078 -84.7089 -49.6630 460621.7442 -120.7105 -119.5570 PRESSURE: 849600 -239.889 -258.9 15.817 -258.9 52.5288 17.9637 15.817 17.9637 227.427 GPRESSURE: 849600 -230.031 -333.866 45.1939 -187.3 5.92238 -30.4101 -74.1303 83.4613 314.72 PRESSAVG: 849600 104.805 28.6991 -15.5 28.6991 -79.9631 49.737 -15.5 49.737 -24.9402 GPRESSAVG: 849600 110.307 30.2067 -4.00516 31.7698 -86.509 57.0403 -27.241 48.4229 -25.1731 ENERGY: 849600 2894.2591 12415.6540 6551.1218 251.9022 -120945.0512 1352.8650 0.0000 0.0000 31941.1915 -65538.0576 311.0385 -65315.8676 -65314.0627 309.7471 13.3556 30.2038 459980.7427 -0.0326 -0.4585 PRESSURE: 849650 36.3874 203.144 -80.1989 203.144 -535.45 277.668 -80.1989 277.668 -66.3028 GPRESSURE: 849650 29.3121 209.37 -45.4658 302.503 -410.226 239.655 43.2894 280.062 -104.514 PRESSAVG: 849650 -1.53281 -32.6179 67.4066 -32.6179 -51.3076 80.252 67.4066 80.252 72.0634 GPRESSAVG: 849650 -2.89602 -42.216 59.2897 -26.8969 -47.5597 74.5827 86.2916 80.9744 68.3804 ENERGY: 849650 2972.6817 12540.2644 6548.0114 247.2092 -120720.1965 1269.0727 0.0000 0.0000 31678.2430 -65464.7141 308.4780 -65244.8227 -65236.8016 309.8954 -188.4550 -161.8093 460932.0890 6.4077 5.9749 PRESSURE: 849700 262.038 -233.024 11.0507 -233.024 39.5486 -13.0428 11.0507 -13.0428 133.583 GPRESSURE: 849700 171.444 -240.467 -12.9157 -286.588 112.87 7.89764 50.5029 -49.7751 198.715 PRESSAVG: 849700 134.668 -18.6931 2.04986 -18.6931 -56.654 -22.5562 2.04986 -22.5562 -73.3908 GPRESSAVG: 849700 121.161 -23.1712 -0.516472 -18.0533 -56.1242 -31.5136 2.46136 -6.03538 -64.0868 ENERGY: 849700 2827.7931 12368.1171 6587.7093 258.0581 -120997.9861 1599.1758 0.0000 0.0000 31768.9871 -65588.1455 309.3616 -65371.9858 -65351.1900 308.8175 145.0564 161.0096 459735.0514 1.5412 0.3167 PRESSURE: 849750 -240.219 19.1658 -154.787 19.1658 45.4748 -46.8696 -154.787 -46.8696 18.6134 GPRESSURE: 849750 -156.318 91.2606 -226.547 -86.3898 15.6964 -114.35 -157.907 15.3418 14.4882 PRESSAVG: 849750 -114.012 -95.6638 -33.2952 -95.6638 -147.199 60.4044 -33.2952 60.4044 -23.3119 GPRESSAVG: 849750 -107.414 -91.3023 -26.9139 -100.538 -155.642 71.7081 -42.0586 54.5054 -28.5014 ENERGY: 849750 2909.0944 12539.1547 6574.0503 266.7658 -120766.0018 1326.3825 0.0000 0.0000 31450.2524 -65700.3017 306.2579 -65476.1423 -65484.8431 308.4841 -58.7103 -42.0446 460555.8041 -94.8411 -97.1860 PRESSURE: 849800 -122.964 123.168 -141.278 123.168 -416.541 -51.6841 -141.278 -51.6841 -326.26 GPRESSURE: 849800 -132.741 125.541 -253.919 72.2747 -382.633 -158.313 -239.263 -72.1623 -218.545 PRESSAVG: 849800 -52.2107 101.407 -47.2937 101.407 -122.068 -90.7561 -47.2937 -90.7561 57.8484 GPRESSAVG: 849800 -53.4595 103.845 -54.3583 98.1159 -114.958 -83.5499 -45.4377 -87.9427 55.7014 ENERGY: 849800 2888.3358 12380.6202 6547.6112 268.5655 -120783.6954 1330.8907 0.0000 0.0000 31639.2349 -65728.4369 308.0981 -65510.5422 -65498.2932 307.9410 -288.5884 -244.6397 460071.0731 -38.8100 -37.5719 PRESSURE: 849850 -168.087 -42.7133 -82.6025 -42.7133 9.80949 -198.559 -82.6025 -198.559 391.735 GPRESSURE: 849850 -99.1863 58.9347 25.7304 -21.4705 19.3536 -153.802 -54.5887 -206.938 378.016 PRESSAVG: 849850 -57.7192 -35.77 -93.9399 -35.77 -132.37 -48.3338 -93.9399 -48.3338 49.3632 GPRESSAVG: 849850 -61.2319 -30.5904 -84.5648 -29.1064 -131.627 -57.1496 -91.0097 -42.4503 51.0788 ENERGY: 849850 2858.8603 12484.1942 6623.3234 258.2182 -121139.2320 1577.8682 0.0000 0.0000 31630.8301 -65705.9376 308.0163 -65481.4021 -65497.7072 308.7258 77.8192 99.3944 460085.4073 -46.9086 -47.2600 PRESSURE: 849900 160.087 123.453 -308.202 123.453 -312.558 -67.2857 -308.202 -67.2857 -463.858 GPRESSURE: 849900 95.8658 -68.5806 -268.94 159.814 -280.355 -153.275 -252.391 -76.1016 -389.739 PRESSAVG: 849900 18.7947 -25.6978 -15.2476 -25.6978 -152.091 -119.294 -15.2476 -119.294 2.35702 GPRESSAVG: 849900 32.4443 -28.0853 -5.46034 -17.6371 -158.216 -107.3 -21.1474 -120.686 -1.2245 ENERGY: 849900 2891.4352 12373.5918 6607.3716 248.5383 -121100.5149 1505.4532 0.0000 0.0000 31757.3116 -65716.8133 309.2479 -65498.5985 -65489.2262 309.2505 -205.4431 -191.4096 460642.8590 -43.6465 -42.3319 PRESSURE: 849950 -66.8145 -46.4944 1.4933 -46.4944 501.381 -179.924 1.4933 -179.924 -122.978 GPRESSURE: 849950 -82.6143 -3.30782 -146.48 -121.761 554.916 -125.404 -21.3821 -215.951 -98.07 PRESSAVG: 849950 -183.988 17.7767 -25.2245 17.7767 -141.688 8.82629 -25.2245 8.82629 -40.926 GPRESSAVG: 849950 -194.523 17.2831 -26.0121 12.8221 -128.008 3.89886 -28.8538 9.60615 -40.2996 ENERGY: 849950 2925.7337 12461.6624 6555.4887 260.8689 -120936.1382 1422.9535 0.0000 0.0000 31657.7128 -65651.7181 308.2781 -65430.0236 -65434.0341 308.9245 103.8628 124.7439 459259.6666 -122.2007 -120.9433 PRESSURE: 850000 -645.331 -239.759 -5.66947 -239.759 -468.655 -66.1265 -5.66947 -66.1265 -402.593 GPRESSURE: 850000 -616.79 -146.679 0.870905 -148.74 -470.492 -50.4321 -114.144 30.6209 -310.082 PRESSAVG: 850000 -156.378 -66.6624 24.0947 -66.6624 27.3373 -45.8741 24.0947 -45.8741 27.2276 GPRESSAVG: 850000 -148.258 -64.4702 15.8112 -63.2269 23.7498 -55.31 18.9312 -38.0307 29.99 TIMING: 850000 CPU: 2827.29, 0.0286977/step Wall: 2827.29, 0.0286977/step, 1.21168 hours remaining, 81635 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850000 2924.4882 12165.8156 6608.3590 249.8882 -120766.8516 1127.6079 0.0000 0.0000 31995.1900 -65695.5027 311.5644 -65477.4157 -65470.6872 308.9141 -505.5265 -465.7878 459083.2027 -33.9378 -31.5060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 850000 WRITING COORDINATES TO DCD FILE AT STEP 850000 WRITING COORDINATES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 850050 185.993 8.09013 137.498 8.09013 -490.263 228.886 137.498 228.886 -573.929 GPRESSURE: 850050 296.515 0.239008 59.4084 -27.6438 -506.778 152.998 260.203 84.8775 -632.137 PRESSAVG: 850050 -28.0783 -35.6057 88.4291 -35.6057 -94.6963 -17.5216 88.4291 -17.5216 10.779 GPRESSAVG: 850050 -18.7782 -43.1977 81.0548 -40.0249 -96.9086 -15.4637 105.066 -33.8619 5.17041 ENERGY: 850050 2944.1080 12493.1462 6593.4524 265.4117 -120787.0712 1407.3174 0.0000 0.0000 31500.1899 -65583.4456 306.7441 -65363.1600 -65364.8002 309.7307 -292.7332 -280.7998 458455.1039 -37.3319 -36.8388 PRESSURE: 850100 -85.3409 199.414 -160.706 199.414 -151 -6.35305 -160.706 -6.35305 142.715 GPRESSURE: 850100 -5.54699 337.165 -35.7135 18.1909 -28.1017 17.851 -115.867 138.058 -7.32883 PRESSAVG: 850100 85.332 -92.2739 44.2202 -92.2739 -128.668 -9.86528 44.2202 -9.86528 115.125 GPRESSAVG: 850100 83.2085 -79.9863 40.1376 -96.7947 -118.903 -11.5133 42.4929 0.208771 114.233 ENERGY: 850100 2879.5643 12489.6082 6573.9021 233.9611 -120519.0429 1184.5908 0.0000 0.0000 31619.0602 -65538.3562 307.9017 -65320.6694 -65311.4838 309.2113 -31.2087 -13.6592 458426.5566 23.9297 26.1796 PRESSURE: 850150 675.585 -33.2353 -23.2431 -33.2353 105.601 -209.96 -23.2431 -209.96 328.156 GPRESSURE: 850150 710.094 18.6786 87.1819 75.1598 68.4632 -131.515 -29.6255 -293.188 376.06 PRESSAVG: 850150 24.8488 25.8771 -22.2976 25.8771 -36.1114 71.8101 -22.2976 71.8101 -8.11895 GPRESSAVG: 850150 21.4811 25.5036 -13.3667 32.8066 -30.1844 72.889 -29.3027 71.6411 -9.53731 ENERGY: 850150 2844.8094 12357.6175 6566.5535 241.6895 -120641.8687 1261.5253 0.0000 0.0000 31622.6372 -65747.0362 307.9365 -65528.3272 -65520.9012 308.5897 369.7805 384.8724 458049.8383 -6.4605 -6.0802 PRESSURE: 850200 -556.121 -189.055 70.9576 -189.055 -349.478 -204.899 70.9576 -204.899 -160.573 GPRESSURE: 850200 -370.731 -195.863 104.655 -147.695 -326.043 -237.808 168.116 -114.877 -322.558 PRESSAVG: 850200 -34.8661 23.6296 -76.6187 23.6296 -18.9687 -40.3414 -76.6187 -40.3414 7.11272 GPRESSAVG: 850200 -35.9667 17.4781 -79.0043 22.177 -22.0882 -48.0828 -71.5217 -39.0048 7.01289 ENERGY: 850200 2853.5478 12581.7634 6581.7635 242.5282 -120989.0108 1405.5928 0.0000 0.0000 31626.2965 -65697.5186 307.9721 -65473.2312 -65489.5682 308.5093 -355.3906 -339.7776 458321.2290 -15.5740 -17.0140 PRESSURE: 850250 -51.3864 173.447 284.589 173.447 18.4951 -267.215 284.589 -267.215 -403.243 GPRESSURE: 850250 -168.214 64.46 302.618 90.7682 54.6284 -220.504 246.083 -307.853 -281.405 PRESSAVG: 850250 21.998 -16.0053 83.9967 -16.0053 32.4134 4.65907 83.9967 4.65907 6.76287 GPRESSAVG: 850250 25.6636 -17.4656 79.4686 -13.3246 28.7753 7.60061 88.237 -0.00990355 4.86998 ENERGY: 850250 2797.0586 12493.0553 6500.8253 263.2686 -120832.8747 1279.6855 0.0000 0.0000 31675.9994 -65822.9819 308.4561 -65601.4597 -65606.8403 308.7150 -145.3780 -131.6637 458736.1098 20.3914 19.7696 PRESSURE: 850300 300.292 143.162 40.674 143.162 215.343 -74.8953 40.674 -74.8953 199.589 GPRESSURE: 850300 254.352 108.251 35.0499 123.341 304.146 -140.33 15.8036 -35.0584 275.023 PRESSAVG: 850300 -7.45146 38.0351 56.7441 38.0351 -13.5832 -41.5184 56.7441 -41.5184 -43.832 GPRESSAVG: 850300 -14.6384 38.5607 57.1432 37.3725 -12.9925 -34.8803 49.1696 -41.607 -35.3429 ENERGY: 850300 2865.5622 12379.1395 6539.1560 249.5919 -120812.8425 1344.6049 0.0000 0.0000 31677.2161 -65757.5718 308.4680 -65533.1389 -65551.0146 309.2255 238.4079 277.8401 458890.9963 -21.6222 -20.9913 PRESSURE: 850350 -20.3656 362.198 141.166 362.198 325.033 -123.815 141.166 -123.815 -155.115 GPRESSURE: 850350 23.3293 375.863 104.274 388.773 295.564 -196.959 2.40533 -7.3868 -142.596 PRESSAVG: 850350 141.418 69.5194 -63.9914 69.5194 77.1169 -28.7151 -63.9914 -28.7151 -19.4442 GPRESSAVG: 850350 143.362 68.1219 -61.4659 76.5689 75.8992 -28.7633 -56.6684 -30.623 -17.4591 ENERGY: 850350 2806.9252 12422.4210 6502.1646 239.7719 -121249.8681 1718.1057 0.0000 0.0000 31887.6233 -65672.8565 310.5169 -65455.1014 -65447.5194 309.9334 49.8505 58.7657 459308.9966 66.3637 67.2673 PRESSURE: 850400 -96.3883 -474.506 133.232 -474.506 -3.34088 44.6322 133.232 44.6322 -392.473 GPRESSURE: 850400 -162.58 -499.455 228.228 -368.512 117.73 -61.7079 93.3546 110.304 -420.673 PRESSAVG: 850400 95.8634 -15.1182 9.826 -15.1182 136.518 47.438 9.826 47.438 99.8226 GPRESSAVG: 850400 102.114 -13.6578 14.9182 -13.8305 138.567 34.7884 0.0943724 61.5436 93.6923 ENERGY: 850400 2906.2944 12407.8767 6581.2719 252.2600 -120910.2024 1483.4464 0.0000 0.0000 31676.0324 -65603.0207 308.4565 -65381.3919 -65384.5560 310.0320 -164.0675 -155.1742 460003.9119 110.7348 111.4578 PRESSURE: 850450 656.095 -265.671 -31.5116 -265.671 247.678 233.651 -31.5116 233.651 410.94 GPRESSURE: 850450 624.228 -432.208 70.132 -352.21 293.642 121.37 210.181 291.062 478.231 PRESSAVG: 850450 -14.016 8.4572 -49.6046 8.4572 -119.175 -2.66904 -49.6046 -2.66904 -60.2304 GPRESSAVG: 850450 -21.7693 10.767 -49.7347 -11.3517 -115.269 -0.0352027 -48.1993 -8.8919 -59.186 ENERGY: 850450 2853.7127 12569.6190 6505.4081 256.8772 -120755.0140 1486.2827 0.0000 0.0000 31557.4372 -65525.6770 307.3016 -65305.3526 -65304.8146 309.3525 438.2377 465.3670 459139.5566 -64.4738 -65.4080 PRESSURE: 850500 -4.7554 316.554 40.7357 316.554 21.5694 -192.17 40.7357 -192.17 71.645 GPRESSURE: 850500 42.643 252.543 -30.5694 294.339 -32.4493 -108.458 164.857 -80.5124 195.186 PRESSAVG: 850500 60.0386 -60.7912 -52.7882 -60.7912 -159.811 -96.7664 -52.7882 -96.7664 -22.2652 GPRESSAVG: 850500 59.7282 -67.7952 -57.4994 -57.6491 -162.326 -95.0581 -42.0806 -96.8494 -18.4899 TIMING: 850500 CPU: 2841.75, 0.0289145/step Wall: 2841.75, 0.0289145/step, 1.21682 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: 850500 2920.3881 12464.4860 6527.9908 257.0462 -120963.3914 1682.7365 0.0000 0.0000 31783.5786 -65327.1653 309.5037 -65104.1395 -65114.0904 309.3847 29.4863 68.4599 459047.7618 -40.6791 -40.3626 PRESSURE: 850550 -74.817 -151.758 -7.74003 -151.758 -608.089 6.94304 -7.74003 6.94304 -244.964 GPRESSURE: 850550 -113.676 -153.966 -154.319 -76.9447 -553.876 145.939 -129.315 -29.5751 -166.288 PRESSAVG: 850550 162.114 -78.146 67.3177 -78.146 -121.083 -36.8903 67.3177 -36.8903 55.786 GPRESSAVG: 850550 159.898 -71.4351 73.0018 -74.8259 -112.715 -31.3599 58.0944 -33.2964 51.2684 ENERGY: 850550 2923.7638 12423.0105 6528.5281 283.0332 -120379.8580 1269.1181 0.0000 0.0000 31491.8996 -65460.5048 306.6634 -65235.5628 -65247.7418 310.3066 -309.2899 -277.9466 459653.3852 32.2721 32.8170 PRESSURE: 850600 181.616 -304.926 -198.52 -304.926 -291.787 -97.0125 -198.52 -97.0125 -439.135 GPRESSURE: 850600 147.452 -247.753 -254.254 -284.739 -161.754 -90.0027 -110.077 -74.663 -477.743 PRESSAVG: 850600 182.212 -8.96979 -65.0278 -8.96979 -51.9095 36.0314 -65.0278 36.0314 22.7803 GPRESSAVG: 850600 182.599 2.60223 -72.7907 -16.5732 -50.3016 27.3559 -57.3148 37.135 24.9376 ENERGY: 850600 2820.0145 12518.6046 6506.0407 267.1589 -120679.8789 1274.5214 0.0000 0.0000 31903.3093 -65390.2297 310.6697 -65171.9557 -65159.7144 310.3734 -183.1019 -164.0148 459023.1412 51.0275 52.4117 PRESSURE: 850650 151.274 86.9231 250.139 86.9231 135.801 36.1726 250.139 36.1726 368.358 GPRESSURE: 850650 148.628 82.1618 211.109 -79.3085 230.715 319.627 299.935 -61.9001 298.384 PRESSAVG: 850650 153.289 -3.72574 11.9343 -3.72574 167.379 -41.7581 11.9343 -41.7581 0.754906 GPRESSAVG: 850650 154.523 -13.5113 18.1323 -2.36956 165.842 -34.1796 5.96944 -51.6679 -5.10618 ENERGY: 850650 2860.3006 12350.2802 6481.6905 252.1908 -120720.7697 1450.5280 0.0000 0.0000 31965.5793 -65360.2004 311.2760 -65136.9218 -65142.2722 310.2308 218.4777 225.9088 458970.8485 107.1407 105.0861 PRESSURE: 850700 -140.988 -173.633 139.594 -173.633 -201.913 279.578 139.594 279.578 184.737 GPRESSURE: 850700 -92.7402 -100.6 215.554 -186.55 -169.059 284.346 2.35596 280.433 130.827 PRESSAVG: 850700 -7.37838 -62.2001 61.1598 -62.2001 -9.16493 43.0243 61.1598 43.0243 57.8652 GPRESSAVG: 850700 -9.70586 -63.7979 52.6546 -48.9557 -8.36124 45.2011 58.7331 50.8419 54.33 ENERGY: 850700 2852.5302 12567.2836 6529.4250 273.1272 -120665.0716 1333.0749 0.0000 0.0000 31810.4291 -65299.2016 309.7652 -65074.1474 -65086.3004 310.3780 -52.7211 -43.6574 459167.7293 13.7740 12.0876 PRESSURE: 850750 -284.948 -83.122 -197.065 -83.122 213.477 47.2852 -197.065 47.2852 -5.33912 GPRESSURE: 850750 -260.522 30.2088 -126.141 -169.577 245.564 12.1854 -107.929 55.3069 25.9012 PRESSAVG: 850750 4.34588 28.6727 -32.1567 28.6727 23.2286 19.8372 -32.1567 19.8372 -16.2643 GPRESSAVG: 850750 1.16378 23.1901 -27.3948 28.1272 25.1984 19.2244 -18.4475 15.4855 -6.83926 ENERGY: 850750 2893.5298 12417.2811 6530.7944 245.7164 -120780.6352 1460.8384 0.0000 0.0000 31893.0676 -65339.4074 310.5699 -65119.3877 -65114.2575 310.4677 -25.6033 3.6479 458962.6297 3.7701 6.5076 PRESSURE: 850800 -38.1481 -215.317 205.096 -215.317 -310.034 129.677 205.096 129.677 -107.886 GPRESSURE: 850800 -31.0969 -174.606 182.83 -236.551 -219.441 30.5411 54.4393 33.3975 -136.748 PRESSAVG: 850800 -25.1447 -116.04 50.159 -116.04 139.919 66.8069 50.159 66.8069 -88.7171 GPRESSAVG: 850800 -24.4465 -106.792 42.857 -122.398 146.541 68.5475 52.5681 63.1589 -96.6887 ENERGY: 850800 2910.8230 12530.3801 6548.5419 248.6264 -121168.7660 1518.6037 0.0000 0.0000 32057.1071 -65354.6838 312.1673 -65137.0065 -65118.3453 311.7772 -152.0228 -129.0953 459242.5283 8.6857 8.4687 PRESSURE: 850850 -137.693 319.92 73.6145 319.92 -86.845 -314.047 73.6145 -314.047 -50.3687 GPRESSURE: 850850 -132.29 278.602 -3.03801 464.654 -54.154 -312.292 18.8347 -216.22 11.1392 PRESSAVG: 850850 -58.2816 95.6263 -25.9538 95.6263 -2.05505 -16.8041 -25.9538 -16.8041 51.0202 GPRESSAVG: 850850 -59.2786 87.977 -18.338 109.3 -5.4174 -31.9611 -41.5235 -8.20575 58.2807 ENERGY: 850850 2885.7142 12471.2365 6550.0768 266.4206 -121018.4424 1527.7470 0.0000 0.0000 31807.8203 -65509.4270 309.7398 -65288.8896 -65281.5175 310.9687 -91.6354 -58.4349 460051.3895 -3.1055 -2.1384 PRESSURE: 850900 -206.636 -2.49942 -11.5105 -2.49942 -228.553 155.608 -11.5105 155.608 -243.67 GPRESSURE: 850900 -200.652 -15.9707 134.97 -72.7874 -178.563 163.929 -20.506 191.87 -180.984 PRESSAVG: 850900 -106.456 67.3136 -55.8356 67.3136 -44.5224 -40.7762 -55.8356 -40.7762 8.02585 GPRESSAVG: 850900 -106.249 64.5021 -60.915 57.0838 -49.2935 -33.7915 -53.5148 -43.1048 9.40132 ENERGY: 850900 2910.7825 12583.8029 6490.1476 243.0218 -120913.7341 1588.7986 0.0000 0.0000 31751.6897 -65345.4909 309.1932 -65126.6591 -65117.5776 310.4417 -226.2865 -186.7330 460301.7028 -47.6509 -48.7137 PRESSURE: 850950 -85.1417 -43.4206 16.3423 -43.4206 355.907 -66.0927 16.3423 -66.0927 -291.49 GPRESSURE: 850950 -96.0986 45.0619 -104.831 -36.6478 344.523 -165.563 4.53424 -45.7235 -270.905 PRESSAVG: 850950 -122.918 52.5122 83.0272 52.5122 -114.937 0.0849406 83.0272 0.0849407 -34.5883 GPRESSAVG: 850950 -122.327 51.0819 83.1948 58.6191 -108.109 6.66123 87.0039 -1.08667 -36.5213 ENERGY: 850950 2893.0978 12440.0159 6521.7708 264.5219 -120584.5985 1343.9827 0.0000 0.0000 31886.6726 -65234.5368 310.5076 -65016.4096 -65002.7500 311.4561 -6.9079 -7.4937 460336.3025 -90.8145 -88.9856 WRITING COORDINATES TO DCD FILE AT STEP 851000 WRITING COORDINATES TO RESTART FILE AT STEP 851000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 851000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 851000 -21.7632 158.454 -255.677 158.454 -413.608 56.9694 -255.677 56.9694 574.591 GPRESSURE: 851000 -95.0822 180.323 -223.617 50.46 -225.326 106.746 -207.172 -102.868 496.493 PRESSAVG: 851000 -153.63 25.5617 78.8625 25.5617 -58.8354 49.7744 78.8625 49.7744 -27.3375 GPRESSAVG: 851000 -150.205 37.8316 75.4328 18.9951 -60.456 45.0394 82.2506 46.7937 -28.1527 TIMING: 851000 CPU: 2856.22, 0.0289344/step Wall: 2856.22, 0.0289344/step, 1.21364 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: 851000 2831.7146 12375.5078 6564.6182 272.2138 -120709.1012 1368.5887 0.0000 0.0000 31873.5695 -65422.8885 310.3800 -65204.0788 -65191.9694 310.3851 46.4069 58.6948 460066.8553 -79.9342 -79.6045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 851000 PRESSURE: 851050 -287.519 172 -69.3555 172 -75.3769 247.406 -69.3555 247.406 -199.23 GPRESSURE: 851050 -310.43 218.01 -171.78 289.695 -87.8208 141.921 9.56738 194.578 -111.953 PRESSAVG: 851050 -126.001 76.6439 -3.74088 76.6439 -109.895 -17.6861 -3.74088 -17.6861 18.7826 GPRESSAVG: 851050 -129.87 66.4941 15.8145 81.9275 -105.052 -22.9483 -1.56681 -19.4134 11.5169 ENERGY: 851050 2847.6871 12435.9511 6567.0852 268.2338 -120900.4670 1562.5312 0.0000 0.0000 31679.1390 -65539.8395 308.4867 -65315.0451 -65328.6715 310.5184 -187.3753 -170.0678 460744.2681 -72.3709 -74.4684 PRESSURE: 851100 -162.264 -8.13812 182.697 -8.13812 -275.463 -37.0799 182.697 -37.0799 -190.543 GPRESSURE: 851100 -23.6006 83.7861 94.1944 -68.6398 -288.702 18.6269 64.3539 46.9833 -211.034 PRESSAVG: 851100 -19.058 134.259 -35.9985 134.259 -101.784 -78.3548 -35.9985 -78.3548 11.1349 GPRESSAVG: 851100 -17.1142 136.201 -49.6225 136.111 -105.217 -75.0544 -33.7543 -74.6106 11.7352 ENERGY: 851100 2891.1121 12457.2193 6485.4319 230.3417 -120720.3030 1417.5246 0.0000 0.0000 31832.8011 -65405.8725 309.9831 -65185.4979 -65186.9466 309.6869 -209.4231 -174.4456 460882.9333 -36.5691 -36.8653 PRESSURE: 851150 415.863 -205.785 -3.30764 -205.785 -74.5754 157.173 -3.30764 157.173 -14.7273 GPRESSURE: 851150 396.135 -278.131 67.5867 -153.893 -23.0197 118.674 34.6304 245.565 25.8738 PRESSAVG: 851150 97.271 49.6266 -44.2665 49.6266 -168.975 -57.5446 -44.2665 -57.5446 -37.0701 GPRESSAVG: 851150 97.9735 37.1973 -37.4702 52.7417 -168.412 -54.5888 -60.4472 -51.831 -34.9521 ENERGY: 851150 2901.2345 12259.2685 6498.1891 259.0614 -120872.9325 1549.1404 0.0000 0.0000 31942.3993 -65463.6393 311.0503 -65243.3625 -65245.5570 309.8751 108.8536 132.9965 460714.6906 -36.2582 -35.1303 PRESSURE: 851200 -3.91201 144.222 110.847 144.222 265.907 -158.851 110.847 -158.851 -111.001 GPRESSURE: 851200 13.1997 213.667 -19.8852 156.34 387.574 -109.78 253.876 -43.521 -143.583 PRESSAVG: 851200 -3.06221 53.3455 -15.6876 53.3455 -197.879 132.996 -15.6876 132.996 -47.436 GPRESSAVG: 851200 -9.23995 74.5211 -19.1556 47.2928 -193.658 133.567 -5.81299 139.574 -42.1197 ENERGY: 851200 2866.5730 12430.2327 6544.4953 263.8460 -120415.0646 1164.8852 0.0000 0.0000 31763.2875 -65381.7449 309.3061 -65165.0831 -65155.6223 309.2259 50.3314 85.7301 460597.7307 -82.7925 -81.6725 PRESSURE: 851250 -492.767 214.669 135.192 214.669 -471.299 232.275 135.192 232.275 67.4794 GPRESSURE: 851250 -340.406 179.876 128.732 158.773 -306.669 138.549 -45.4489 198.722 -158.696 PRESSAVG: 851250 -272.993 -22.1015 57.7377 -22.1015 -234.053 61.0571 57.7377 61.0571 -46.3871 GPRESSAVG: 851250 -278.797 -20.9885 50.9168 -19.1515 -230.127 59.2714 40.2489 50.2142 -54.8804 ENERGY: 851250 2891.1479 12401.0562 6487.9797 259.3192 -120248.9110 999.1029 0.0000 0.0000 31916.1940 -65294.1111 310.7951 -65074.2303 -65076.0991 309.6482 -298.8622 -268.5901 460041.1393 -184.4776 -187.9348 PRESSURE: 851300 -483.506 -83.017 -60.5629 -83.017 -279.339 -186.616 -60.5629 -186.616 -129.304 GPRESSURE: 851300 -465.645 -98.8449 -5.43145 -34.6527 -277.831 -35.72 28.2297 -170.53 -131.803 PRESSAVG: 851300 -377.082 -22.7713 44.8433 -22.7713 -237.079 81.5045 44.8433 81.5045 -27.2819 GPRESSAVG: 851300 -368.313 -24.4322 51.8487 -31.071 -241.423 79.1182 60.5807 80.2741 -32.1807 ENERGY: 851300 2828.7719 12542.7732 6557.3833 268.4960 -120666.5681 1380.4455 0.0000 0.0000 31821.9723 -65266.7260 309.8776 -65045.9118 -65047.1551 310.6361 -297.3832 -291.7595 460526.0352 -213.8144 -213.9720 PRESSURE: 851350 74.2767 -148.326 264.718 -148.326 -154.3 -78.1138 264.718 -78.1138 283.578 GPRESSURE: 851350 93.4187 -255.425 301.498 -22.8648 6.01137 -6.13728 294.616 -99.8824 277.861 PRESSAVG: 851350 -61.2625 -58.7134 -32.7041 -58.7134 -93.1034 82.8322 -32.7041 82.8322 -30.4326 GPRESSAVG: 851350 -77.3584 -59.1168 -35.97 -48.5518 -92.383 91.4035 -39.0185 83.0506 -14.6538 ENERGY: 851350 2895.6924 12452.1020 6579.7682 289.5718 -120701.1325 1371.3661 0.0000 0.0000 31884.0040 -65228.6280 310.4817 -65007.0626 -65008.0266 310.5466 67.8515 125.7637 460832.7970 -61.5995 -61.4651 PRESSURE: 851400 -90.07 318.462 292.996 318.462 -253.432 84.3 292.996 84.3 -166.392 GPRESSURE: 851400 -80.5378 347.559 230.103 348.952 -97.5884 28.5915 269.621 130.89 -190.242 PRESSAVG: 851400 -59.0896 66.5792 107.706 66.5792 -270.733 24.6389 107.706 24.6389 63.0456 GPRESSAVG: 851400 -47.1956 56.2787 108.612 69.8689 -269.383 19.1618 102.331 34.6001 53.5816 ENERGY: 851400 2903.8948 12412.9228 6606.4748 275.4219 -120724.8425 1355.6388 0.0000 0.0000 32006.2142 -65164.2751 311.6717 -64942.0820 -64945.7834 311.3078 -169.9647 -122.7895 460748.9860 -88.9257 -87.6657 PRESSURE: 851450 98.6894 242.104 -70.5495 242.104 -233.83 124.503 -70.5495 124.503 -571.289 GPRESSURE: 851450 107.305 179.875 -129.651 255.712 -264.088 79.1935 -41.3165 92.9949 -439.803 PRESSAVG: 851450 29.3438 53.4447 95.0479 53.4447 -109.149 -21.1409 95.0479 -21.1409 41.6407 GPRESSAVG: 851450 28.3999 56.3378 99.3433 50.4108 -115.454 -10.1964 107.109 -21.3375 48.0954 ENERGY: 851450 2976.5345 12483.4380 6571.9336 265.0419 -120785.0163 1390.3022 0.0000 0.0000 31909.6053 -65188.1608 310.7310 -64966.0232 -64967.7541 311.9714 -235.4764 -198.8619 460962.6477 -12.7214 -12.9863 PRESSURE: 851500 3.02701 -119.787 -304.285 -119.787 -333.808 213.532 -304.285 213.532 101.827 GPRESSURE: 851500 59.2228 -159.172 -156.145 -104.633 -283.406 200.836 -287.172 2.84059 134.504 PRESSAVG: 851500 -32.6748 -10.7636 28.5532 -10.7636 -15.2093 96.6868 28.5532 96.6868 -17.1736 GPRESSAVG: 851500 -33.3007 -7.88291 34.7282 -7.04109 -13.5483 86.3815 23.8967 89.5697 -16.5789 TIMING: 851500 CPU: 2870.68, 0.0289332/step Wall: 2870.68, 0.0289333/step, 1.20957 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: 851500 2796.3790 12462.3167 6529.9911 257.6108 -120443.9428 1199.5521 0.0000 0.0000 31823.4338 -65374.6593 309.8918 -65154.4645 -65150.5239 310.4792 -76.3181 -29.8932 460724.4039 -21.6859 -21.1426 PRESSURE: 851550 -200.752 129.145 31.9125 129.145 13.0924 108.918 31.9125 108.918 268.569 GPRESSURE: 851550 -152.725 376.417 -68.6121 23.8528 22.2182 87.0011 45.1057 220.085 262.146 PRESSAVG: 851550 -242.529 26.2635 113.796 26.2635 -186.303 -79.1037 113.796 -79.1037 -17.3412 GPRESSAVG: 851550 -240.186 27.1137 110.282 42.7595 -188.785 -83.3553 121.074 -78.5818 -18.1511 ENERGY: 851550 2902.1662 12323.1008 6551.7741 272.1472 -120616.4606 1369.8889 0.0000 0.0000 31872.3071 -65325.0763 310.3678 -65106.2592 -65098.4407 310.3600 26.9699 43.8798 460321.0095 -148.7244 -149.0405 PRESSURE: 851600 -246.457 -348.157 335.693 -348.157 -102.816 -19.925 335.693 -19.925 -420.91 GPRESSURE: 851600 -209.16 -286.581 223.7 -399.427 -106.34 -42.247 264.188 -7.51942 -365.282 PRESSAVG: 851600 -30.1686 1.58792 93.2445 1.58792 -163.179 52.8605 93.2445 52.8605 -75.1978 GPRESSAVG: 851600 -36.7626 5.69345 97.3219 -8.50142 -167.095 57.4864 82.7043 58.3565 -62.0406 ENERGY: 851600 2907.2514 12419.0607 6562.6612 258.1622 -120674.7636 1312.2724 0.0000 0.0000 31949.6029 -65265.7527 311.1205 -65044.5147 -65046.5943 310.1501 -256.7280 -226.9274 460682.3804 -89.5151 -88.6329 PRESSURE: 851650 3.07831 208.175 199.909 208.175 -42.5784 -346.267 199.909 -346.267 196.386 GPRESSURE: 851650 11.003 85.6102 166.822 208.066 64.5861 -282.009 191.512 -207.68 220.15 PRESSAVG: 851650 47.12 22.1724 81.4546 22.1724 101.553 -64.4565 81.4546 -64.4565 -1.26898 GPRESSAVG: 851650 37.1877 18.0859 72.7055 15.4551 111.828 -62.4562 80.3101 -62.7383 -7.35595 ENERGY: 851650 2919.6744 12380.2115 6582.4001 270.4778 -120971.6298 1539.2117 0.0000 0.0000 31981.7116 -65297.9427 311.4331 -65072.1122 -65091.5155 311.1765 52.2952 98.5796 460316.1980 49.1346 47.2198 PRESSURE: 851700 161.01 361.157 -366.622 361.157 -216.112 20.1463 -366.622 20.1463 -271.893 GPRESSURE: 851700 181.632 218.086 -341.571 365.704 -141.183 -108.787 -290.589 2.28851 -255.272 PRESSAVG: 851700 154.481 57.2244 64.9852 57.2244 55.1684 84.9404 64.9852 84.9404 33.9221 GPRESSAVG: 851700 159.084 52.0131 63.1911 65.0474 49.9039 82.7139 66.8832 82.6304 35.6276 ENERGY: 851700 2813.0159 12478.5422 6567.0565 252.0557 -120953.6830 1487.8476 0.0000 0.0000 32047.7943 -65307.3709 312.0766 -65085.0230 -65085.8909 311.9746 -108.9981 -71.6078 460483.8637 81.1905 81.5384 PRESSURE: 851750 -620.387 119.846 4.33073 119.846 -153.631 179.438 4.33073 179.438 99.3971 GPRESSURE: 851750 -488.674 179.272 87.4968 97.9227 -177.349 190.772 -10.8597 63.0965 51.9523 PRESSAVG: 851750 44.3719 29.0756 -23.6487 29.0756 -243.77 68.4103 -23.6487 68.4103 9.65632 GPRESSAVG: 851750 40.8412 27.4025 -17.6715 18.1779 -236.913 78.0377 -25.8265 74.1493 10.0649 ENERGY: 851750 2966.3767 12371.1181 6559.5167 250.4703 -120904.9851 1556.9027 0.0000 0.0000 31796.5130 -65404.0875 309.6297 -65181.9456 -65181.5039 311.0209 -224.8734 -204.6904 459393.9343 -63.2471 -62.0023 PRESSURE: 851800 636.521 -197.959 150.095 -197.959 236.97 258.34 150.095 258.34 -144.471 GPRESSURE: 851800 544.35 -119.073 179.037 -195.547 275.534 222.01 203.324 237.427 -98.962 PRESSAVG: 851800 149.791 -62.1464 45.4764 -62.1464 12.8009 36.9203 45.4764 36.9203 -12.2156 GPRESSAVG: 851800 153.34 -61.5935 47.6994 -52.0406 8.38285 27.1913 47.848 48.6847 -18.0831 ENERGY: 851800 2847.2339 12496.1331 6534.5967 257.1463 -121107.1499 1653.2056 0.0000 0.0000 31983.5148 -65335.3196 311.4507 -65115.0895 -65108.6501 310.9022 243.0068 240.3072 458810.1491 50.1254 47.8799 PRESSURE: 851850 -470.296 -23.1945 238.645 -23.1945 190.91 181.847 238.645 181.847 -442.653 GPRESSURE: 851850 -370.831 35.4052 305.47 -122.868 105.874 167.065 288.503 99.6382 -400.176 PRESSAVG: 851850 15.4222 -48.6034 110.936 -48.6034 243.116 49.9219 110.936 49.9219 -47.6388 GPRESSAVG: 851850 12.7933 -42.1513 98.9759 -47.6082 239.808 57.118 116.95 40.0181 -48.2044 ENERGY: 851850 2901.0411 12396.1805 6543.0187 256.9556 -121001.8769 1453.7983 0.0000 0.0000 32111.3044 -65339.5784 312.6951 -65115.3166 -65125.2082 312.1358 -240.6798 -221.7111 460035.2120 70.2999 68.1323 PRESSURE: 851900 -56.948 -58.9673 -145.895 -58.9673 151.545 -107 -145.895 -107 286.513 GPRESSURE: 851900 57.5183 -109.977 -159.226 -69.3872 163.41 -52.6708 -39.2412 105.758 245.904 PRESSAVG: 851900 -30.1193 90.4132 94.631 90.4132 123.351 44.425 94.631 44.425 -13.0315 GPRESSAVG: 851900 -22.714 78.6206 92.6344 83.9413 120.796 47.6963 84.5835 54.9515 -10.7521 ENERGY: 851900 2906.5945 12315.6567 6587.0865 242.4591 -120876.8256 1654.3842 0.0000 0.0000 31810.6484 -65359.9961 309.7673 -65137.0966 -65143.0161 310.1609 127.0367 155.6104 459692.9842 26.7335 29.1099 PRESSURE: 851950 -313.152 -94.3243 100.842 -94.3243 -433.228 208.826 100.842 208.826 75.168 GPRESSURE: 851950 -214.625 -92.7527 -68.0548 104.599 -300.731 43.5073 137.122 179.431 -99.7512 PRESSAVG: 851950 -55.6185 34.6828 -72.861 34.6828 -27.5839 54.2589 -72.861 54.2589 20.4632 GPRESSAVG: 851950 -57.2991 38.0141 -63.72 43.73 -18.9639 46.1099 -69.1418 55.2225 18.8984 ENERGY: 851950 2820.9293 12390.1693 6488.8869 262.7896 -120646.8710 1330.2219 0.0000 0.0000 31973.9519 -65379.9222 311.3576 -65159.9427 -65154.4531 310.3397 -223.7373 -205.0358 460246.0146 -20.9131 -19.1215 WRITING COORDINATES TO DCD FILE AT STEP 852000 WRITING COORDINATES TO RESTART FILE AT STEP 852000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 852000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 852000 -176.486 -40.5247 188.17 -40.5247 277.735 304.38 188.17 304.38 27.0398 GPRESSURE: 852000 -169.548 44.3015 269.386 -76.5543 205.421 370.764 89.7319 279.812 139.209 PRESSAVG: 852000 -132.706 28.63 70.5665 28.63 -128.806 55.3153 70.5665 55.3153 -12.4585 GPRESSAVG: 852000 -131.424 38.4699 78.5569 16.9034 -132.166 65.3458 78.9536 35.5339 -15.2464 TIMING: 852000 CPU: 2885.13, 0.0288909/step Wall: 2885.13, 0.0288909/step, 1.20379 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: 852000 2934.6486 12268.9920 6577.5087 271.4687 -120569.7266 1221.5943 0.0000 0.0000 31891.6066 -65403.9076 310.5557 -65182.3000 -65182.5907 310.7576 42.7631 58.3605 459713.0124 -91.3233 -92.9454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 852000 PRESSURE: 852050 -2.94414 -17.843 -10.5399 -17.843 -166.541 8.35854 -10.5399 8.35854 -104.588 GPRESSURE: 852050 20.851 16.6722 -36.3046 33.4783 -147.093 26.8942 83.3801 144.833 -101.128 PRESSAVG: 852050 -98.8924 21.4505 122.91 21.4505 -158.682 -6.06998 122.91 -6.06998 -16.5512 GPRESSAVG: 852050 -98.4647 24.7233 123.597 30.2574 -165.262 -8.91722 118.998 14.5852 -13.3372 ENERGY: 852050 2929.4536 12347.3071 6568.0521 241.8841 -120839.6989 1455.6141 0.0000 0.0000 31842.4671 -65454.9207 310.0772 -65236.9215 -65225.7481 309.9792 -91.3578 -75.7899 459083.7330 -91.3752 -92.3547 PRESSURE: 852100 105.176 108.519 -44.2149 108.519 -120.851 226.278 -44.2149 226.278 -172.59 GPRESSURE: 852100 42.6209 81.2704 34.9804 67.9261 -106.207 129.68 -151.525 164.238 -55.876 PRESSAVG: 852100 14.388 -36.2286 28.2426 -36.2286 -122.599 19.9163 28.2426 19.9163 34.1229 GPRESSAVG: 852100 13.5321 -53.6942 14.2844 -39.8947 -123.626 7.05023 41.7774 13.9628 37.0433 ENERGY: 852100 2873.9740 12400.9516 6488.8385 261.5336 -120736.1541 1223.4331 0.0000 0.0000 31978.2323 -65509.1910 311.3992 -65286.9273 -65290.7144 310.8329 -62.7552 -39.8206 458937.7030 -24.6959 -24.3501 PRESSURE: 852150 98.308 36.6578 154.91 36.6578 -10.225 248.241 154.91 248.241 49.6305 GPRESSURE: 852150 49.2699 -28.4014 84.4655 -31.2712 28.6514 151.923 71.6172 330.82 159.12 PRESSAVG: 852150 -133.572 -72.9341 23.8412 -72.9341 -205.644 114.63 23.8412 114.63 33.8648 GPRESSAVG: 852150 -128.792 -71.765 28.9418 -68.4521 -219.007 129.358 13.6206 113.087 39.7211 ENERGY: 852150 2945.9066 12303.3303 6499.5784 273.8096 -120856.6491 1367.7477 0.0000 0.0000 31956.5676 -65509.7090 311.1883 -65290.5346 -65285.4886 310.1512 45.9045 79.0138 458473.4091 -101.7836 -102.6927 PRESSURE: 852200 -248.337 -275.502 -228.596 -275.502 -850.297 -86.5605 -228.596 -86.5605 292.34 GPRESSURE: 852200 -94.1727 -155.712 -213.453 -218.449 -817.604 -99.8896 -169.864 -46.9417 189.682 PRESSAVG: 852200 -3.48651 -35.7266 41.6373 -35.7266 -153.469 80.0146 41.6373 80.0146 -98.4461 GPRESSAVG: 852200 -15.7407 -38.4632 47.6078 -25.3225 -145.511 70.8562 43.9204 69.8778 -97.1846 ENERGY: 852200 2911.4765 12425.7663 6618.2052 256.7455 -120633.8727 1336.8327 0.0000 0.0000 31612.9955 -65471.8511 307.8426 -65249.2195 -65260.2420 310.5943 -268.7647 -240.6982 458885.0752 -85.1337 -86.1454 PRESSURE: 852250 123.604 -66.4248 -155.695 -66.4248 419.45 197.632 -155.695 197.632 33.852 GPRESSURE: 852250 281.537 8.04382 -258.583 22.5368 342.118 344.068 23.2055 258.95 11.5486 PRESSAVG: 852250 124.386 16.7557 21.2718 16.7557 -115.46 222.829 21.2718 222.829 49.5605 GPRESSAVG: 852250 131.198 23.6178 13.8824 10.4884 -115.094 227.484 17.2829 217.304 45.3429 ENERGY: 852250 2868.7118 12348.2586 6539.9596 261.8341 -120801.3209 1508.7517 0.0000 0.0000 31808.6141 -65465.1910 309.7475 -65244.3851 -65241.9098 310.4886 192.3020 211.7344 459097.7731 19.4955 20.4822 PRESSURE: 852300 59.9004 206.042 -59.7463 206.042 -332.888 15.7637 -59.7463 15.7637 -307.168 GPRESSURE: 852300 -10.7675 224.23 -32.6648 203.421 -182.123 -50.7766 -238.869 -43.4623 -317.73 PRESSAVG: 852300 203.308 -20.3295 78.4783 -20.3295 -145.008 73.1241 78.4783 73.1241 -50.9807 GPRESSAVG: 852300 196.004 -17.3433 85.2422 -21.8083 -135.838 66.2105 77.5906 77.5909 -52.0377 ENERGY: 852300 2859.6409 12254.3779 6551.5998 247.3156 -120521.3205 1310.2073 0.0000 0.0000 31705.8073 -65592.3717 308.7464 -65371.8365 -65369.5780 309.1497 -193.3851 -170.2069 459750.2984 2.4397 2.7092 PRESSURE: 852350 97.9329 -45.5109 -356.909 -45.5109 150.648 318.67 -356.909 318.67 -428.147 GPRESSURE: 852350 279.778 -129.993 -327.261 -85.5232 29.4579 327.875 -380.967 274.055 -403.999 PRESSAVG: 852350 -32.6766 47.6293 37.7961 47.6293 -122.238 73.1751 37.7961 73.1751 -3.00362 GPRESSAVG: 852350 -28.6102 37.3153 30.0783 36.418 -135.997 69.4955 31.4945 73.3781 1.06425 ENERGY: 852350 2893.5488 12523.1372 6558.5666 277.6581 -120480.9411 1157.2947 0.0000 0.0000 31722.3595 -65348.3761 308.9076 -65123.1010 -65144.3083 309.8094 -59.8552 -31.5877 459543.7958 -52.6393 -54.5145 LDB: TIME 2903.41 LOAD: AVG 2.65463 MAX 2.81102 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.806022 LDB: TIME 2903.41 LOAD: AVG 2.65463 MAX 2.70764 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.806022 PRESSURE: 852400 911.783 -226.243 -57.2125 -226.243 330.342 -7.58576 -57.2125 -7.58576 353.242 GPRESSURE: 852400 929.873 -109.358 53.6685 -70.6688 313.716 38.6643 -162.754 1.61068 384.36 PRESSAVG: 852400 218.092 -169.104 -50.6549 -169.104 -25.4785 138.554 -50.6549 138.554 1.47333 GPRESSAVG: 852400 216.55 -161.99 -40.6265 -155.778 -24.2916 149.817 -58.3167 137.924 -4.8375 ENERGY: 852400 2871.5475 12320.9298 6527.5352 278.4329 -120488.2284 1309.0223 0.0000 0.0000 31820.0519 -65360.7087 309.8589 -65141.9762 -65136.4587 310.1250 531.7889 542.6498 458778.2545 64.6956 62.4735 PRESSURE: 852450 93.2632 267.482 24.3617 267.482 24.1782 163.252 24.3617 163.252 -712.266 GPRESSURE: 852450 15.5559 357.597 -40.207 171.835 108.984 193.13 -117.082 185.248 -632.978 PRESSAVG: 852450 146.254 -35.7751 18.1736 -35.7751 -60.5678 97.1014 18.1736 97.1014 -77.1292 GPRESSAVG: 852450 143.925 -37.2717 12.1729 -31.747 -59.2645 99.3469 18.7131 103.332 -74.2249 ENERGY: 852450 2874.3006 12524.7990 6583.7979 265.2429 -120478.6316 1267.3637 0.0000 0.0000 31596.8773 -65366.2502 307.6857 -65143.9793 -65149.5263 310.1131 -198.2747 -169.4794 459132.7203 2.8523 3.4784 PRESSURE: 852500 325.637 -103.047 311.679 -103.047 -146.037 96.6063 311.679 96.6063 -300.774 GPRESSURE: 852500 245.65 -103.833 330.486 -1.10241 -23.367 120.144 287.244 -20.9057 -296.306 PRESSAVG: 852500 -7.69717 91.829 2.99832 91.829 -62.7522 108.268 2.99832 108.268 -35.4467 GPRESSAVG: 852500 -9.24274 86.7897 -3.29336 81.6856 -62.0114 113.367 5.68999 91.7806 -39.0864 TIMING: 852500 CPU: 2899.56, 0.0288676/step Wall: 2899.56, 0.0288676/step, 1.19881 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: 852500 2841.0463 12309.4678 6531.2664 264.2987 -120479.5334 1307.5366 0.0000 0.0000 31743.9950 -65481.9225 309.1183 -65259.6130 -65266.0144 309.6388 -40.3912 -24.6742 460046.9243 -35.2987 -36.7802 PRESSURE: 852550 -239.259 -20.9342 -40.5038 -20.9342 41.5683 -189.353 -40.5038 -189.353 -25.043 GPRESSURE: 852550 -115.043 29.5845 168.56 5.65191 -45.8827 -216.646 198.883 -124.602 39.3373 PRESSAVG: 852550 13.1687 -7.89322 86.5654 -7.89322 -134.941 43.5043 86.5654 43.5043 -45.8119 GPRESSAVG: 852550 3.19959 -1.79976 95.3264 8.46372 -129.585 42.3015 81.9301 46.9423 -46.0001 ENERGY: 852550 2825.5334 12431.3760 6548.9660 269.2267 -120939.4105 1547.9103 0.0000 0.0000 31855.3970 -65461.0010 310.2031 -65240.7659 -65241.0960 310.6279 -74.2445 -40.5295 459828.3380 -55.8613 -57.4620 PRESSURE: 852600 -480.888 -83.0008 -34.566 -83.0008 187.427 69.7384 -34.566 69.7384 -225.202 GPRESSURE: 852600 -478.107 -139.27 -48.0985 -73.198 200.437 114.721 97.3477 25.6677 -176.129 PRESSAVG: 852600 63.4039 1.71285 50.7027 1.71285 -1.5254 2.69868 50.7027 2.69868 -108.906 GPRESSAVG: 852600 73.754 1.83877 46.8152 -6.72986 -11.5965 -9.11298 53.8396 10.3642 -104.932 ENERGY: 852600 2908.3883 12449.8288 6552.9245 251.3630 -120746.7695 1373.8336 0.0000 0.0000 31749.5150 -65460.9162 309.1720 -65236.2691 -65252.3385 309.9841 -172.8876 -151.2665 459813.4264 -15.6759 -14.2581 PRESSURE: 852650 383.792 -44.6548 127.559 -44.6548 -89.759 350.402 127.559 350.402 159.628 GPRESSURE: 852650 387.936 126.443 44.8548 93.8942 -80.8979 332.546 34.5079 402.294 199.419 PRESSAVG: 852650 53.508 -0.097344 84.7578 -0.097344 -78.7513 92.696 84.7578 92.696 -10.207 GPRESSAVG: 852650 50.0941 -0.799283 83.5693 9.89506 -78.0735 102.215 82.8164 85.3578 -15.1218 ENERGY: 852650 2888.1557 12447.5175 6552.6077 256.4233 -120634.6226 1331.6068 0.0000 0.0000 31729.1952 -65429.1163 308.9742 -65207.0428 -65211.7240 310.4731 151.2205 168.8189 459287.7149 -11.8168 -14.3671 PRESSURE: 852700 175.385 -14.7517 364.46 -14.7517 271.982 14.4103 364.46 14.4103 -272.407 GPRESSURE: 852700 163.491 39.4728 416.317 -160.361 206.081 -24.2282 359.803 15.1946 -93.8075 PRESSAVG: 852700 111.373 2.35052 126.406 2.35052 44.0532 101.959 126.406 101.959 -5.3125 GPRESSAVG: 852700 113.819 6.32211 128.526 -10.6721 35.8019 101.422 127.101 117.93 0.200488 ENERGY: 852700 2905.0335 12388.0290 6509.9228 264.2544 -120888.8979 1567.3181 0.0000 0.0000 31845.8312 -65408.5088 310.1099 -65185.2652 -65194.2542 311.0919 58.3201 91.9212 459628.1339 50.0378 49.9404 PRESSURE: 852750 591.545 74.5903 -184.036 74.5903 -162.223 -138.827 -184.036 -138.827 170.348 GPRESSURE: 852750 552.383 88.3487 -270.109 95.625 -26.4282 -149.723 -134.084 -37.3782 181.761 PRESSAVG: 852750 92.5864 89.9784 -22.3198 89.9784 208.391 92.2261 -22.3198 92.2261 47.7305 GPRESSAVG: 852750 92.9433 80.1281 -26.2924 88.1528 215.871 83.4104 -26.1821 84.8834 43.6332 ENERGY: 852750 2858.4344 12307.5481 6549.5376 263.4464 -121130.6679 1652.5958 0.0000 0.0000 32049.9675 -65449.1382 312.0978 -65229.7443 -65222.2248 310.7598 199.8901 235.9053 459751.2835 116.2361 117.4824 PRESSURE: 852800 -165.088 -277.127 169.202 -277.127 128.577 -104.659 169.202 -104.659 -179.413 GPRESSURE: 852800 -145.842 -262.894 185.604 -80.6863 96.1728 -28.7794 197.113 6.20005 -130.531 PRESSAVG: 852800 -6.00141 -18.3392 -103.211 -18.3392 -23.2669 -21.9981 -103.211 -21.9981 -13.0567 GPRESSAVG: 852800 -8.95429 -13.1863 -96.0465 -12.2217 -21.2836 -10.5872 -100.296 -28.9048 -15.1388 ENERGY: 852800 2902.5771 12446.1490 6555.9857 281.3979 -120822.2833 1442.4492 0.0000 0.0000 31707.3815 -65486.3430 308.7617 -65265.0426 -65267.1351 310.3902 -71.9747 -60.0666 458737.3067 -14.1083 -15.1256 PRESSURE: 852850 -87.9906 394.861 28.3903 394.861 -108.541 -64.649 28.3903 -64.649 172.357 GPRESSURE: 852850 -72.7652 312.376 117.371 270.477 -91.2499 -9.94313 -53.0485 -123.066 264.153 PRESSAVG: 852850 -76.1787 7.52176 65.434 7.52176 -244.733 -5.27224 65.434 -5.27224 11.7987 GPRESSAVG: 852850 -75.442 2.69594 63.8745 9.39134 -248.726 -7.36463 59.2562 -3.30526 12.6528 ENERGY: 852850 2825.6035 12419.7289 6503.7405 255.2915 -120712.4515 1521.2724 0.0000 0.0000 31639.7346 -65547.0802 308.1030 -65327.4564 -65321.9001 310.2217 -8.0580 33.3793 458951.4275 -103.0378 -103.8385 PRESSURE: 852900 -18.7986 191.448 -165.469 191.448 -294.039 13.706 -165.469 13.706 -223.904 GPRESSURE: 852900 25.1012 72.1583 -160.925 152.873 -293.965 -2.29475 -20.8554 -32.6899 -240.071 PRESSAVG: 852900 -19.1128 52.1368 196.705 52.1368 -168.001 42.3276 196.705 42.3276 -51.2842 GPRESSAVG: 852900 -16.4633 61.6977 192.187 46.0573 -168.403 48.0348 201.844 29.4942 -55.5071 ENERGY: 852900 2829.9748 12387.7258 6580.1259 286.2551 -120766.5095 1232.9813 0.0000 0.0000 31858.2275 -65591.2192 310.2307 -65377.3135 -65354.5495 309.2567 -178.9139 -169.6448 458818.9547 -79.4661 -80.1246 PRESSURE: 852950 -188.255 -92.3932 150.527 -92.3932 -280.396 66.6931 150.527 66.6931 -183.759 GPRESSURE: 852950 -168.324 50.7828 117.803 -113.007 -252.542 -26.5986 34.7588 99.9298 -102.842 PRESSAVG: 852950 -40.2613 70.433 -71.9724 70.433 -120.849 10.3067 -71.9724 10.3067 -12.3713 GPRESSAVG: 852950 -43.5777 59.043 -65.0185 64.3257 -122.813 17.886 -70.8956 18.2412 -5.65751 ENERGY: 852950 2859.2539 12470.8861 6467.6282 268.2230 -120921.8391 1374.5821 0.0000 0.0000 31918.2828 -65562.9831 310.8155 -65342.3620 -65341.7363 310.1058 -217.4703 -174.5691 459611.3494 -57.8273 -57.3496 PRESSURE: 853000 -232.969 244.495 115.923 244.495 -423.997 -86.5076 115.923 -86.5076 36.6376 GPRESSURE: 853000 -245.836 374.832 0.392474 106.083 -305.685 71.0765 95.5256 -81.8666 -2.63724 PRESSAVG: 853000 -70.6429 61.7703 -28.1539 61.7703 -31.4871 -59.0741 -28.1539 -59.0741 -15.995 GPRESSAVG: 853000 -69.4557 68.7654 -32.7343 63.7287 -31.6319 -73.0787 -36.6668 -57.9082 -17.1087 TIMING: 853000 CPU: 2913.91, 0.0286896/step Wall: 2913.91, 0.0286896/step, 1.18743 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: 853000 2845.6549 12326.9437 6572.6836 264.5313 -120624.1680 1225.0708 0.0000 0.0000 31936.4742 -65452.8095 310.9926 -65230.9409 -65237.1290 310.2685 -206.7761 -184.7193 459036.6355 -39.3750 -39.3988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 853000 WRITING COORDINATES TO DCD FILE AT STEP 853000 WRITING COORDINATES TO RESTART FILE AT STEP 853000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 853000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 853050 -270.973 34.6742 66.2664 34.6742 321.119 -321.809 66.2664 -321.809 64.4001 GPRESSURE: 853050 -215.361 127.599 109.528 -127.017 307.412 -311.293 68.4258 -297.93 100.246 PRESSAVG: 853050 -80.4649 76.3706 31.2852 76.3706 -120.154 -45.2268 31.2852 -45.2268 -9.85747 GPRESSAVG: 853050 -83.887 76.0598 32.4187 85.8329 -116.523 -33.0175 32.854 -54.9101 -8.189 ENERGY: 853050 2852.8330 12440.9047 6495.9424 260.2996 -120713.8455 1323.9693 0.0000 0.0000 31758.6902 -65581.2063 309.2614 -65361.3004 -65358.0197 310.2251 38.1818 64.0990 458445.5178 -70.1587 -69.5329 PRESSURE: 853100 -450.494 35.5587 -52.1971 35.5587 92.62 175.94 -52.1971 175.94 99.8398 GPRESSURE: 853100 -332.299 30.6965 87.3748 7.53255 66.4706 289.443 49.1589 306.764 101.724 PRESSAVG: 853100 -77.619 101.505 17.2935 101.505 -42.6402 31.3731 17.2935 31.3731 32.1611 GPRESSAVG: 853100 -79.2146 97.625 25.6605 95.7319 -43.3019 31.2448 19.4657 25.3286 32.2846 ENERGY: 853100 2924.4858 12427.8732 6549.5284 276.7060 -121028.7156 1577.3347 0.0000 0.0000 31745.5464 -65527.2411 309.1334 -65304.9417 -65312.1027 308.7685 -86.0115 -54.7014 459138.0531 -29.3660 -30.0773 PRESSURE: 853150 -432.535 -69.4045 -8.32068 -69.4045 -30.948 38.0559 -8.32068 38.0559 -305.269 GPRESSURE: 853150 -388.9 -60.8716 77.5052 -116.608 29.4177 86.5146 -128.878 -3.72981 -292.101 PRESSAVG: 853150 -25.2455 125.334 -76.0911 125.334 -33.7883 46.8743 -76.0911 46.8743 37.9622 GPRESSAVG: 853150 -20.2849 134.602 -75.7638 122.843 -39.0694 46.8964 -75.6576 46.8442 27.4075 ENERGY: 853150 2780.0266 12402.7148 6575.4315 268.4596 -120988.1895 1386.3173 0.0000 0.0000 32006.5309 -65568.7088 311.6748 -65348.5061 -65344.2667 310.4145 -256.2507 -217.1946 460308.7851 -7.0239 -10.6489 PRESSURE: 853200 189.379 100.472 -265.309 100.472 -132.177 299.089 -265.309 299.089 -97.2292 GPRESSURE: 853200 89.7632 83.8058 -254.593 76.5538 62.6514 179.201 -281.205 199.686 -117.491 PRESSAVG: 853200 9.72295 -31.4153 -12.0941 -31.4153 -82.4302 -9.56693 -12.0941 -9.56693 -56.7492 GPRESSAVG: 853200 2.07344 -24.6314 -13.003 -23.1502 -70.7171 -19.723 -15.2652 0.943248 -52.2558 ENERGY: 853200 2885.3077 12399.6580 6556.1432 262.8980 -120860.7447 1457.8160 0.0000 0.0000 31761.4622 -65537.4597 309.2884 -65316.8568 -65314.6322 309.3686 -13.3427 11.6412 460275.6014 -43.1522 -40.2998 PRESSURE: 853250 -352.604 263.307 -70.783 263.307 61.9889 -225.949 -70.783 -225.949 -81.1976 GPRESSURE: 853250 -183.979 357.484 -131.309 188.008 -21.4033 -142.762 5.30611 -250.495 -96.2476 PRESSAVG: 853250 45.4818 85.2338 -50.1834 85.2338 -103.9 -34.3801 -50.1834 -34.3801 -67.2954 GPRESSAVG: 853250 43.157 83.2684 -50.2791 85.4899 -105.432 -27.2831 -44.5167 -38.515 -63.7357 ENERGY: 853250 2927.7060 12443.3143 6541.0523 279.9625 -120881.3914 1430.7439 0.0000 0.0000 31735.1238 -65523.4887 309.0319 -65301.6938 -65309.2055 309.4751 -123.9375 -100.5434 459805.4628 -41.9046 -42.0036 PRESSURE: 853300 -198.483 195.32 135.783 195.32 -238.058 -96.7778 135.783 -96.7778 73.1914 GPRESSURE: 853300 -52.7006 140.567 181.167 91.1653 -338.671 -72.0552 37.3428 -156.97 74.021 PRESSAVG: 853300 400.73 75.9687 88.8209 75.9687 -66.1349 159.494 88.8209 159.494 15.3914 GPRESSAVG: 853300 408.114 76.2354 80.2786 68.341 -68.0973 169.083 77.7526 159.304 16.3425 ENERGY: 853300 2909.7031 12276.8827 6578.1141 257.1208 -120837.8831 1457.4085 0.0000 0.0000 32012.8897 -65345.7644 311.7367 -65126.0095 -65123.3718 310.8006 -121.1165 -105.7834 459756.2205 116.6622 118.7863 PRESSURE: 853350 -133.474 80.7597 85.8581 80.7597 -446.726 -171.242 85.8581 -171.242 130.175 GPRESSURE: 853350 -209.931 118.266 145.711 146.849 -361.385 -81.3832 176.201 -104.674 139.108 PRESSAVG: 853350 146.027 -28.8373 -163.99 -28.8373 -330.53 -68.8782 -163.99 -68.8782 119.441 GPRESSAVG: 853350 148.404 -18.4877 -146.525 -35.3931 -320.641 -81.7412 -166.392 -59.4566 112.312 ENERGY: 853350 2835.8568 12304.1890 6564.7432 263.1211 -120604.2239 1242.9099 0.0000 0.0000 31860.5684 -65532.8354 310.2534 -65313.7936 -65305.9048 310.3804 -150.0086 -144.0695 459350.0279 -21.6872 -19.9750 PRESSURE: 853400 -137.433 102.871 1.5999 102.871 41.3435 -137.505 1.5999 -137.505 -14.2838 GPRESSURE: 853400 -96.9375 34.6035 -228.072 19.8932 90.7607 -89.724 98.8136 -230.053 -43.2476 PRESSAVG: 853400 -77.722 163.995 -48.6318 163.995 -71.1868 -61.6373 -48.6318 -61.6373 -2.68254 GPRESSAVG: 853400 -83.052 160.165 -54.3556 172.39 -74.7058 -41.4475 -40.4583 -74.4211 5.0044 ENERGY: 853400 2863.3699 12411.0643 6550.3563 275.4068 -120943.3913 1438.7180 0.0000 0.0000 32009.5120 -65394.9640 311.7038 -65174.3454 -65171.2880 309.7459 -36.7911 -16.4748 459214.9295 -50.5305 -50.9178 PRESSURE: 853450 123.828 25.6133 -73.1152 25.6133 -744.617 -259.611 -73.1152 -259.611 -194.096 GPRESSURE: 853450 152.605 64.4908 -75.8973 52.6913 -730.247 -191.235 -65.6154 -262.386 -138.304 PRESSAVG: 853450 -13.6918 -42.7516 59.0983 -42.7516 -53.6488 -18.1531 59.0983 -18.1531 22.9108 GPRESSAVG: 853450 -12.098 -48.0871 63.4365 -31.3862 -57.3631 -16.578 51.671 -16.8017 23.2529 ENERGY: 853450 2927.7774 12447.3336 6644.5395 258.1514 -121047.6465 1468.5831 0.0000 0.0000 31858.3469 -65442.9147 310.2318 -65215.1476 -65236.2081 310.4785 -271.6284 -238.6487 459269.5716 -14.8099 -15.4027 PRESSURE: 853500 125.439 -119.512 -232.629 -119.512 -283.9 -184.598 -232.629 -184.598 32.1586 GPRESSURE: 853500 53.8952 -140.287 -267.46 -111.03 -265.213 -266.211 -76.0955 -104.141 208.25 PRESSAVG: 853500 -5.06485 1.61313 -67.4728 1.61313 -225.082 -109.648 -67.4728 -109.648 -84.9815 GPRESSAVG: 853500 -8.21142 10.1636 -70.6587 -6.39815 -223.618 -119.186 -58.5689 -100.011 -80.1924 TIMING: 853500 CPU: 2928.25, 0.02868/step Wall: 2928.25, 0.02868/step, 1.18305 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: 853500 2888.6335 12360.2068 6532.0219 273.3796 -120634.5670 1227.7605 0.0000 0.0000 31809.7800 -65542.7847 309.7589 -65321.9628 -65315.3336 310.1903 -42.1009 -1.0223 459165.7380 -105.0427 -104.0073 PRESSURE: 853550 453.223 26.5241 234.845 26.5241 -340.917 -44.8928 234.845 -44.8928 409.932 GPRESSURE: 853550 400.574 78.9006 285.83 151.562 -201.725 -72.6891 293.06 -88.9479 384.189 PRESSAVG: 853550 -27.4663 76.6021 -11.7558 76.6021 -330.901 95.4967 -11.7558 95.4967 18.0329 GPRESSAVG: 853550 -29.1515 63.9754 -10.0691 77.3451 -327.575 98.2689 -15.1131 96.0002 20.4397 ENERGY: 853550 2906.8404 12422.5966 6536.9722 253.8021 -120930.4033 1608.8058 0.0000 0.0000 31697.4915 -65503.8947 308.6654 -65283.9471 -65275.1209 309.8333 174.0793 194.3458 459357.0520 -113.4450 -112.0955 PRESSURE: 853600 20.2223 158.052 -16.9071 158.052 -258.213 -210.93 -16.9071 -210.93 59.1305 GPRESSURE: 853600 -1.26568 44.0477 -40.2519 200.015 -156.435 -294.885 108.888 -203.787 31.0083 PRESSAVG: 853600 -93.0622 -69.8104 12.3352 -69.8104 51.4306 -154.798 12.3352 -154.798 -47.5395 GPRESSAVG: 853600 -86.1917 -59.7684 14.6439 -83.5217 58.8273 -149.479 9.90707 -162.978 -51.438 ENERGY: 853600 2900.8334 12441.3349 6509.1596 280.2863 -120869.3027 1458.1177 0.0000 0.0000 31851.0818 -65428.4889 310.1611 -65205.6885 -65207.3324 310.0052 -59.6201 -42.2307 460372.2073 -29.7237 -26.2675 PRESSURE: 853650 -298.519 30.0357 -80.8872 30.0357 101.825 -106.238 -80.8872 -106.238 373.041 GPRESSURE: 853650 -184.925 -130.283 -14.4001 182.972 104.483 -152.542 59.671 58.3998 320.874 PRESSAVG: 853650 11.7832 -15.5947 56.546 -15.5947 -34.1909 -153.664 56.546 -153.664 -7.72458 GPRESSAVG: 853650 15.687 -25.1915 51.636 -8.96213 -42.5648 -148.977 58.56 -147.619 -6.44805 ENERGY: 853650 2863.7064 12649.8051 6547.4956 276.1645 -121147.5065 1502.3095 0.0000 0.0000 31801.4697 -65506.5558 309.6780 -65280.1955 -65294.2103 309.5774 58.7825 80.1440 460513.4754 -10.0441 -11.1086 PRESSURE: 853700 158.328 -133.321 359.889 -133.321 180.743 -310.281 359.889 -310.281 -331.371 GPRESSURE: 853700 162.289 108.929 289.634 -281.919 236.609 -286.991 191.149 -391.854 -321.316 PRESSAVG: 853700 -324.226 -16.1695 -57.3899 -16.1695 -101.545 -18.606 -57.3899 -18.606 -34.8785 GPRESSAVG: 853700 -329.516 -12.3214 -56.7921 -16.8027 -96.989 -33.9408 -62.0842 -24.0872 -35.4708 ENERGY: 853700 2859.0666 12368.1025 6455.2017 271.3530 -120561.1649 1317.2830 0.0000 0.0000 31702.4591 -65587.6989 308.7138 -65360.0484 -65378.3533 309.7047 2.5666 25.8608 460667.5950 -153.5501 -153.9919 PRESSURE: 853750 -307.796 -61.7288 331.287 -61.7288 140.54 -207.068 331.287 -207.068 247.8 GPRESSURE: 853750 -278.351 -92.9266 282.73 -175.444 219.984 -265.182 359.906 -202.174 200.879 PRESSAVG: 853750 -252.684 10.0674 158.324 10.0674 -118.388 -32.7695 158.324 -32.7695 48.8186 GPRESSAVG: 853750 -252.969 -1.18365 165.62 19.2163 -119.257 -34.6584 156.809 -31.245 45.8907 ENERGY: 853750 2885.5352 12352.5715 6562.4603 284.7499 -120785.1743 1421.4949 0.0000 0.0000 31800.4937 -65477.8687 309.6684 -65253.8274 -65261.0666 308.9559 26.8481 47.5039 459911.8429 -107.4177 -108.7785 PRESSURE: 853800 -380.948 -197.791 -104.615 -197.791 -544.464 118.313 -104.615 118.313 -262.735 GPRESSURE: 853800 -438.964 -89.7693 -292.463 -238.241 -543.297 62.416 -126.749 127.756 -146.088 PRESSAVG: 853800 -199.532 41.713 59.0245 41.713 -131.363 -48.9753 59.0245 -48.9753 -102.478 GPRESSAVG: 853800 -201.999 40.0954 51.5626 34.7597 -127.526 -35.8742 53.0206 -52.1187 -103.384 ENERGY: 853800 2873.3685 12497.9758 6562.8067 260.5979 -120786.2476 1191.4768 0.0000 0.0000 31933.3080 -65466.7139 310.9618 -65242.3218 -65250.0710 310.6262 -396.0489 -376.1167 459557.1834 -144.4579 -144.3030 PRESSURE: 853850 139.944 -46.8755 131.278 -46.8755 -63.436 32.0022 131.278 32.0022 881.719 GPRESSURE: 853850 149.756 42.0293 245.761 -52.0205 -17.2736 54.9689 45.4648 -3.44427 914.235 PRESSAVG: 853850 -178.573 -54.0246 -9.58676 -54.0246 -390.02 133.361 -9.58676 133.361 52.295 GPRESSAVG: 853850 -177.846 -45.0253 1.21325 -53.1165 -390.311 128.404 -2.48879 135.5 57.693 ENERGY: 853850 2913.3574 12450.4673 6481.2867 270.2356 -120780.2788 1349.1881 0.0000 0.0000 31794.1166 -65521.6271 309.6063 -65301.1657 -65295.0590 310.0414 319.4091 348.9059 459297.1590 -172.0996 -170.1546 PRESSURE: 853900 -265.763 61.1943 46.7704 61.1943 -473.984 67.0244 46.7704 67.0244 -110.635 GPRESSURE: 853900 -221.632 81.3191 44.9212 -89.775 -515.854 103.835 7.79831 12.6956 -58.3015 PRESSAVG: 853900 -263.741 -8.25369 127.027 -8.25369 -306.861 42.1378 127.027 42.1378 -58.9154 GPRESSAVG: 853900 -266.85 -1.51933 113.363 -9.98642 -306.222 38.3595 124.182 46.8107 -59.7433 ENERGY: 853900 2876.5690 12527.6313 6474.4837 256.9463 -120913.0444 1260.3118 0.0000 0.0000 31830.4447 -65686.6576 309.9601 -65465.9151 -65463.9672 309.6824 -283.4607 -265.2625 459144.4098 -209.8390 -210.9386 PRESSURE: 853950 432.927 -9.77362 -264.336 -9.77362 -84.0363 99.8078 -264.336 99.8078 151.327 GPRESSURE: 853950 429.403 -135.548 -300.272 -57.3219 -8.45112 56.4209 -227.902 -16.0053 133.23 PRESSAVG: 853950 82.6605 31.3209 -3.53014 31.3209 -175.519 -56.0458 -3.53014 -56.0458 55.585 GPRESSAVG: 853950 83.6023 12.523 -4.11114 29.8548 -171.272 -56.994 6.87524 -56.4672 57.8976 ENERGY: 853950 2784.4188 12417.0256 6537.1470 261.7864 -121273.0926 1606.1538 0.0000 0.0000 31781.3682 -65885.1928 309.4822 -65664.0275 -65662.4686 309.8698 166.7390 184.7272 458734.8932 -12.4245 -9.9240 PRESSURE: 854000 -6.52066 -12.5999 -186.854 -12.5999 -94.5637 -7.48112 -186.854 -7.48112 559.927 GPRESSURE: 854000 76.7359 78.8945 -98.2748 58.0598 -147.232 26.8664 -159.758 107.928 594.424 PRESSAVG: 854000 77.305 -7.81777 8.3843 -7.81777 -137.513 134.998 8.3843 134.998 -34.6666 GPRESSAVG: 854000 77.0997 -6.94827 17.7084 -5.43133 -134.308 132.675 8.50058 129.862 -33.0676 TIMING: 854000 CPU: 2942.56, 0.028637/step Wall: 2942.56, 0.028637/step, 1.1773 hours remaining, 81761 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 854000 2821.6370 12401.4721 6519.1157 245.5760 -120968.3125 1547.6713 0.0000 0.0000 31497.2638 -65935.5765 306.7156 -65716.0131 -65714.7636 307.9112 152.9476 174.6427 458449.1950 -31.6250 -30.0918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 854000 WRITING COORDINATES TO DCD FILE AT STEP 854000 WRITING COORDINATES TO RESTART FILE AT STEP 854000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 854000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 854050 106.755 296.647 -395.299 296.647 267.759 -267.413 -395.299 -267.413 2.49498 GPRESSURE: 854050 124.325 389.7 -425.332 170.767 253.863 -146.653 -493.438 -195.029 26.8176 PRESSAVG: 854050 75.4447 -39.6873 -65.3989 -39.6873 -34.4791 51.5789 -65.3989 51.5789 27.3391 GPRESSAVG: 854050 75.4977 -24.197 -76.8787 -47.1673 -34.6103 50.997 -73.7225 68.8462 22.5789 ENERGY: 854050 2826.6867 12368.4161 6522.2496 270.2856 -121222.4489 1586.1871 0.0000 0.0000 31708.6193 -65940.0045 308.7738 -65718.2304 -65725.5549 308.2385 125.6699 135.0016 459049.9734 22.7682 21.1554 PRESSURE: 854100 54.3711 65.1638 4.96004 65.1638 -334.931 268.456 4.96004 268.456 108.012 GPRESSURE: 854100 164.745 144.317 95.6037 9.38402 -302.935 147.169 81.5708 303.962 86.4115 PRESSAVG: 854100 92.6077 74.7281 -17.882 74.7281 -190.542 8.02765 -17.882 8.02765 20.7289 GPRESSAVG: 854100 101.095 63.7531 -13.0894 79.1778 -191.754 -5.40211 -12.482 5.22766 18.0795 ENERGY: 854100 2804.1704 12425.1387 6519.1238 254.8051 -121043.6910 1451.7875 0.0000 0.0000 31537.4462 -66051.2195 307.1069 -65829.8990 -65833.7011 308.6202 -57.5162 -17.2594 458688.4612 -25.7351 -24.1932 PRESSURE: 854150 -1.62691 -193.403 52.0258 -193.403 -187.302 20.8474 52.0258 20.8474 -34.9342 GPRESSURE: 854150 141.223 -108.029 27.6499 -189.337 -225.13 81.1962 73.4919 51.6276 -18.123 PRESSAVG: 854150 251.916 -162.428 34.8109 -162.428 -48.7395 11.2938 34.8109 11.2938 -11.1016 GPRESSAVG: 854150 248.322 -163.58 35.658 -151.843 -47.6141 21.0247 52.2998 14.2632 -7.08936 ENERGY: 854150 2886.0464 12183.0401 6521.6185 253.4625 -121119.2949 1583.4878 0.0000 0.0000 31784.7152 -65906.9244 309.5148 -65686.9510 -65686.7942 309.1741 -74.6212 -34.0099 457983.3871 64.0251 64.5396 PRESSURE: 854200 378.053 137.389 -147.53 137.389 -212.921 221.212 -147.53 221.212 -349.828 GPRESSURE: 854200 464.491 -0.507586 -243.076 4.10601 -107.361 275.235 -205.368 184.019 -406.347 PRESSAVG: 854200 140.112 68.2614 -82.1085 68.2614 -143.376 -7.18205 -82.1085 -7.18205 -29.402 GPRESSAVG: 854200 134.436 62.3375 -86.0818 66.8368 -135.422 -3.78473 -85.8485 0.104996 -32.0353 ENERGY: 854200 2822.1478 12481.3993 6465.5229 263.7477 -121288.9374 1407.7174 0.0000 0.0000 31904.9339 -65943.4685 310.6855 -65724.1717 -65720.9884 309.6177 -61.5654 -16.4055 457147.1171 -10.8887 -11.0072 PRESSURE: 854250 346.698 -358.532 -81.3548 -358.532 -155.708 51.4986 -81.3548 51.4986 242.088 GPRESSURE: 854250 471.938 -321.991 97.0973 -302.21 -68.641 104.187 -31.6877 -15.5115 207.433 PRESSAVG: 854250 167.454 -26.9274 -57.0041 -26.9274 -141.243 -49.4412 -57.0041 -49.4412 29.3395 GPRESSAVG: 854250 177.839 -19.1052 -46.7428 -39.2859 -142.396 -41.3522 -65.6654 -52.5384 26.7352 ENERGY: 854250 2926.5934 12293.5369 6464.5301 262.2486 -120809.9264 1325.9567 0.0000 0.0000 31732.0122 -65805.0484 309.0016 -65584.8731 -65585.5465 308.7551 144.3591 203.5768 458306.4244 18.5168 20.7259 PRESSURE: 854300 -37.8368 -123.352 -276.267 -123.352 -206.624 -170.257 -276.267 -170.257 -235.928 GPRESSURE: 854300 -80.4174 -152.555 -238.722 -141.633 -263.046 -290.275 -154.834 -208.819 -24.0132 PRESSAVG: 854300 77.6911 19.6656 -33.6383 19.6656 10.1255 41.0669 -33.6383 41.0669 -49.5478 GPRESSAVG: 854300 73.1312 8.79771 -23.7005 20.8834 6.74082 34.4095 -21.4143 40.3778 -41.9038 ENERGY: 854300 2876.9655 12367.9298 6554.5801 288.2944 -121004.9568 1441.9399 0.0000 0.0000 31659.6764 -65815.5706 308.2972 -65595.2403 -65596.5813 308.5558 -160.1296 -122.4922 458539.2746 12.7563 12.6561 PRESSURE: 854350 -294.675 -134.507 271.573 -134.507 -322.147 -145.305 271.573 -145.305 60.9687 GPRESSURE: 854350 -259.267 -50.2862 264.873 -74.3274 -330.301 -229.611 168.318 -249.246 67.4784 PRESSAVG: 854350 6.59005 -8.49001 -86.8231 -8.49001 -167.764 -109.05 -86.8231 -109.05 -72.1338 GPRESSAVG: 854350 11.5108 -2.27344 -95.5371 -4.35525 -166.392 -102.146 -96.2191 -103.669 -70.9396 ENERGY: 854350 2872.5097 12476.1860 6561.8543 272.4166 -120723.9525 1263.4362 0.0000 0.0000 31543.5839 -65733.9657 307.1667 -65517.8992 -65505.5165 308.9183 -185.2842 -174.0298 458589.5397 -77.7692 -75.2736 PRESSURE: 854400 581.068 -148.14 -183.202 -148.14 232.551 -83.1362 -183.202 -83.1362 825.239 GPRESSURE: 854400 511.047 -202.63 -151.926 -67.9387 288.585 -291.137 -95.3071 -239.044 916.679 PRESSAVG: 854400 79.0971 35.7739 27.3453 35.7739 -67.3556 -66.5294 27.3453 -66.5294 24.5146 GPRESSAVG: 854400 79.2858 40.5026 21.3491 26.8673 -66.0354 -69.239 29.8171 -64.5374 25.5943 ENERGY: 854400 2859.9723 12414.3889 6487.5434 261.1364 -121258.6087 1774.3903 0.0000 0.0000 31772.7851 -65688.3922 309.3986 -65466.7902 -65472.4683 309.4051 546.2858 572.1037 457803.6696 12.0854 12.9482 PRESSURE: 854450 29.3514 226.83 -200.317 226.83 283.471 24.4731 -200.317 24.4731 273.616 GPRESSURE: 854450 133.265 204.253 -176.424 300.347 206.705 33.3923 -227.552 151.453 382.889 PRESSAVG: 854450 8.94969 0.700598 -46.583 0.700598 5.69954 -31.9173 -46.583 -31.9173 -94.8252 GPRESSAVG: 854450 10.3705 2.71935 -42.612 -4.4484 2.13412 -38.0353 -38.4391 -36.3652 -92.389 ENERGY: 854450 2823.9878 12325.2551 6564.8584 251.5634 -120793.5339 1389.3936 0.0000 0.0000 31785.7278 -65652.7478 309.5247 -65433.3607 -65430.7890 309.3083 195.4794 240.9528 458364.2110 -26.7253 -26.6281 PRESSURE: 854500 -273.596 15.9775 -158.359 15.9775 154.181 -535.767 -158.359 -535.767 238.011 GPRESSURE: 854500 -259.746 -33.263 -138.866 14.2209 125.101 -552.776 -125.885 -551.495 346.865 PRESSAVG: 854500 -0.747028 89.78 48.3953 89.78 -136.58 -43.0452 48.3953 -43.0452 50.8652 GPRESSAVG: 854500 0.410538 77.4624 51.7667 102.083 -138.424 -30.7881 33.4297 -35.3054 49.1142 TIMING: 854500 CPU: 2956.97, 0.0288095/step Wall: 2956.97, 0.0288095/step, 1.18039 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: 854500 2879.8644 12451.0577 6548.7068 255.9088 -121171.1377 1552.6388 0.0000 0.0000 31891.2240 -65591.7372 310.5520 -65368.3751 -65378.9574 309.9652 39.5319 70.7399 458736.7807 -28.8204 -29.6330 PRESSURE: 854550 41.1645 266.775 107.821 266.775 -397.605 385.9 107.821 385.9 143.769 GPRESSURE: 854550 46.5395 232.362 162.576 237.935 -211.066 195.011 15.6778 400.781 40.346 PRESSAVG: 854550 -23.4693 110.636 -4.19002 110.636 -191.832 83.257 -4.19002 83.257 -101.079 GPRESSAVG: 854550 -30.657 110.066 -20.9551 110.188 -185.682 78.4301 0.407068 81.8078 -103.237 ENERGY: 854550 2942.7626 12343.3193 6564.0498 260.8796 -120725.6224 1203.3385 0.0000 0.0000 31800.0768 -65611.1959 309.6644 -65388.0439 -65396.3670 310.6672 -70.8903 -41.3935 458598.7255 -105.4601 -106.5256 PRESSURE: 854600 410.872 25.1803 335.66 25.1803 221.748 44.1339 335.66 44.1339 -6.79896 GPRESSURE: 854600 417.197 95.1748 456.121 -14.8879 239.916 232.371 199.958 133.789 42.5455 PRESSAVG: 854600 235.433 -30.2257 79.3798 -30.2257 -74.7084 60.3095 79.3798 60.3095 58.4646 GPRESSAVG: 854600 235.967 -24.1976 90.666 -34.8135 -75.1068 58.2551 68.3136 58.6087 59.655 ENERGY: 854600 2896.7655 12455.7712 6548.9903 270.5899 -121395.0888 1800.4234 0.0000 0.0000 31674.3070 -65748.2414 308.4397 -65529.2963 -65523.2456 309.7458 208.6069 233.2196 457780.1811 73.0632 73.5052 PRESSURE: 854650 140.322 79.6229 -136.986 79.6229 -336.882 -33.2118 -136.986 -33.2118 -150.021 GPRESSURE: 854650 37.7587 -66.668 -188.591 113.177 -264.788 127.25 -47.5586 -44.0462 -38.1316 PRESSAVG: 854650 27.9078 84.7825 8.15214 84.7825 -24.4474 -34.4815 8.15214 -34.4815 51.514 GPRESSAVG: 854650 31.5875 72.5899 3.26741 87.8556 -28.2074 -23.4062 30.3069 -30.9046 50.3707 ENERGY: 854650 2892.8415 12367.5949 6576.1880 272.3586 -121202.5158 1515.6438 0.0000 0.0000 31896.4701 -65681.4190 310.6031 -65463.7504 -65454.3981 309.4410 -115.5272 -88.3869 458957.9320 18.3248 17.9169 PRESSURE: 854700 -316.734 -203.148 168.603 -203.148 -361.671 108.296 168.603 108.296 -736.82 GPRESSURE: 854700 -204.393 -150.514 39.5737 -94.6761 -481.235 33.3636 150.824 24.4115 -621.961 PRESSAVG: 854700 -58.969 52.8393 59.2063 52.8393 -52.7038 39.2215 59.2063 39.2215 -39.3712 GPRESSAVG: 854700 -63.7247 61.6753 67.37 44.604 -49.3964 45.1277 62.4426 27.7285 -38.9495 ENERGY: 854700 2877.8895 12540.7610 6553.3801 289.1847 -120867.9132 1265.1193 0.0000 0.0000 31786.8129 -65554.7658 309.5352 -65330.6527 -65345.4517 309.3164 -471.7419 -435.8628 459440.5868 -50.3480 -50.6902 PRESSURE: 854750 -72.2724 -160.196 -268.598 -160.196 38.8821 213.996 -268.598 213.996 -69.6675 GPRESSURE: 854750 34.299 -31.2095 -79.7267 -133.354 111.289 153.989 -231.341 339.401 -110.54 PRESSAVG: 854750 62.587 -0.292619 -59.0917 -0.292619 122.57 32.4574 -59.0917 32.4574 -50.5851 GPRESSAVG: 854750 67.7588 -3.45542 -61.6415 11.9228 110.179 29.6439 -57.563 39.5655 -50.2892 ENERGY: 854750 2775.9061 12573.4323 6576.6743 259.4569 -120989.0581 1417.4127 0.0000 0.0000 31906.3041 -65479.8718 310.6988 -65258.2894 -65256.6568 310.2875 -34.3526 11.6824 458861.8370 44.8573 42.5495 PRESSURE: 854800 243.068 22.0634 123.073 22.0634 266.309 -214.715 123.073 -214.715 -108.638 GPRESSURE: 854800 196.631 80.7458 57.0551 -99.1606 336.142 -183.32 159.671 -32.3382 -131.549 PRESSAVG: 854800 186.411 -32.0803 0.248169 -32.0803 272.154 28.5833 0.248169 28.5833 55.9523 GPRESSAVG: 854800 185.442 -32.3826 -7.91758 -43.8129 272.512 17.8583 13.8396 40.1999 50.3683 ENERGY: 854800 2885.9917 12472.8986 6482.5031 251.6227 -121161.3170 1568.1666 0.0000 0.0000 31893.1145 -65607.0200 310.5704 -65385.5921 -65382.5248 310.7357 133.5797 133.7411 459215.7646 171.5057 169.4408 PRESSURE: 854850 -81.4042 -130.19 50.7176 -130.19 -302.831 303.005 50.7176 303.005 -546.112 GPRESSURE: 854850 -142.714 -43.988 -126.921 -138.064 -245.544 204.829 -90.9168 201.623 -437.715 PRESSAVG: 854850 98.1748 13.851 -23.8716 13.851 -52.3318 -20.0055 -23.8716 -20.0055 -53.829 GPRESSAVG: 854850 96.9958 8.96083 -30.4164 21.8778 -41.3282 -29.2265 -38.8601 -10.2538 -59.8846 ENERGY: 854850 2839.9805 12524.5466 6577.1487 266.1014 -120852.9105 1342.0599 0.0000 0.0000 31712.8504 -65590.2229 308.8150 -65368.7820 -65369.8624 310.4042 -310.1158 -275.3243 459701.5159 -2.6620 -1.4057 PRESSURE: 854900 -97.3763 -104.63 -168.769 -104.63 121.656 211.431 -168.769 211.431 308.411 GPRESSURE: 854900 102.798 -85.3425 -109.945 -92.0758 166.793 199.308 34.155 278.191 200.735 PRESSAVG: 854900 39.9519 -9.29984 -35.2431 -9.29984 -124.736 4.14887 -35.2431 4.14887 -33.154 GPRESSAVG: 854900 42.8602 -9.02786 -31.5716 -20.1223 -120.027 15.0166 -39.402 -12.2494 -32.7451 ENERGY: 854900 2879.0437 12347.9009 6536.1206 281.4023 -120971.8801 1622.8294 0.0000 0.0000 31691.7344 -65612.8489 308.6094 -65392.3332 -65388.5795 309.9555 110.8971 156.7756 459816.5601 -39.3126 -36.6374 PRESSURE: 854950 -220.232 36.0466 42.8188 36.0466 -220.723 -174.805 42.8188 -174.805 -210.581 GPRESSURE: 854950 -234.278 59.8717 95.7071 47.4712 -250.09 -187.046 57.7237 4.23454 -163.564 PRESSAVG: 854950 -92.3737 52.5723 59.4466 52.5723 57.7948 19.493 59.4466 19.493 -27.8369 GPRESSAVG: 854950 -96.0877 59.1767 61.8277 64.3178 48.9687 19.5759 59.231 18.0445 -24.1961 ENERGY: 854950 2851.7846 12558.3667 6551.8001 266.6046 -120819.8423 1199.8237 0.0000 0.0000 31872.5085 -65518.9540 310.3697 -65296.4312 -65299.7406 309.9673 -217.1786 -215.9773 459476.6062 -20.8053 -23.7717 PRESSURE: 855000 -197.246 -80.4349 158.515 -80.4349 -253.168 41.0261 158.515 41.0261 267.029 GPRESSURE: 855000 -106.346 -31.0065 152.253 -49.3475 -322.439 159.654 74.1733 97.2782 319.008 PRESSAVG: 855000 77.5851 116.078 -60.3642 116.078 86.1176 -60.1761 -60.3642 -60.1761 8.72292 GPRESSAVG: 855000 71.1897 117.577 -65.168 107.891 87.6441 -67.3526 -52.2231 -50.1178 17.1404 TIMING: 855000 CPU: 2971.35, 0.0287667/step Wall: 2971.35, 0.0287667/step, 1.17464 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: 855000 2881.0582 12461.0718 6534.1223 264.9343 -120901.4118 1337.5871 0.0000 0.0000 31824.4282 -65598.2099 309.9015 -65370.1159 -65395.2550 310.5020 -61.1282 -36.5927 458543.2031 57.4752 58.6581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 855000 WRITING COORDINATES TO DCD FILE AT STEP 855000 WRITING COORDINATES TO RESTART FILE AT STEP 855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 855050 -137.264 34.4468 132.873 34.4468 -126.526 -265.64 132.873 -265.64 -181.071 GPRESSURE: 855050 -8.62099 -99.5227 194.748 19.2318 -143.025 -141.648 182.622 -246.388 -247.626 PRESSAVG: 855050 25.5485 -14.1922 104.321 -14.1922 -178.967 -9.34311 104.321 -9.34311 -1.18503 GPRESSAVG: 855050 34.3783 -13.5921 99.4254 -7.86846 -182.954 -3.95512 100.362 -30.2314 -6.6692 ENERGY: 855050 2925.3729 12466.9112 6584.2981 274.8497 -120734.3707 1297.2136 0.0000 0.0000 31688.8697 -65496.8555 308.5815 -65277.5796 -65271.3057 309.8259 -148.2870 -133.0906 458987.6171 -51.5345 -51.7481 PRESSURE: 855100 468.611 -31.1377 227.28 -31.1377 -74.368 140.695 227.28 140.695 136.716 GPRESSURE: 855100 341.666 20.1457 389.4 -23.0628 -90.7053 -53.3619 207.822 269.67 352.875 PRESSAVG: 855100 18.984 56.3235 41.1283 56.3235 91.9174 -70.0932 41.1283 -70.0932 28.154 GPRESSAVG: 855100 14.3735 57.6157 48.013 51.9797 99.4699 -73.1785 46.2424 -55.4706 23.9211 ENERGY: 855100 2845.7714 12414.7257 6583.3471 253.5155 -120688.6375 1359.3386 0.0000 0.0000 31811.5064 -65420.4328 309.7757 -65202.5239 -65190.7786 309.5962 176.9862 201.2786 459444.5858 46.3518 45.9215 PRESSURE: 855150 412.36 211.035 237.612 211.035 344.82 -130.441 237.612 -130.441 163.874 GPRESSURE: 855150 451.679 201.609 196.376 104.741 302.579 -138.828 177.497 -36.726 249.233 PRESSAVG: 855150 92.2628 98.037 61.3701 98.037 174.555 62.9089 61.3701 62.9089 66.8869 GPRESSAVG: 855150 94.6035 94.6987 63.7895 90.3488 166.18 59.0716 50.0862 65.0524 69.9266 ENERGY: 855150 2932.2189 12487.6252 6549.4572 280.8765 -121046.9292 1500.4870 0.0000 0.0000 31925.8664 -65370.3981 310.8893 -65147.5939 -65153.0791 310.4433 307.0180 334.4968 458599.6948 111.2349 110.2367 PRESSURE: 855200 -372.746 -49.3869 235.43 -49.3869 -380.431 -149.202 235.43 -149.202 -562.76 GPRESSURE: 855200 -377.182 31.7147 149.108 -48.6595 -310.323 -126.565 152.062 -148.912 -546.467 PRESSAVG: 855200 213.595 107.214 38.6153 107.214 -109.376 35.9197 38.6153 35.9197 -106.337 GPRESSAVG: 855200 212.482 111.828 45.2621 116.453 -103.527 45.1204 31.318 29.1364 -108.716 ENERGY: 855200 2915.0400 12399.3448 6552.7942 287.2498 -120815.7957 1298.7809 0.0000 0.0000 31992.6422 -65369.9437 311.5396 -65151.4166 -65142.2106 310.6121 -438.6458 -411.3241 459680.2301 -0.7061 0.0798 PRESSURE: 855250 -451.137 83.655 -168.023 83.655 -116.105 -540.038 -168.023 -540.038 0.761042 GPRESSURE: 855250 -312.241 153.892 -145.368 -40.1184 -38.82 -532.26 -239.909 -399.84 -77.0877 PRESSAVG: 855250 9.82239 -55.5242 83.743 -55.5242 -243.213 0.130109 83.743 0.130109 27.2931 GPRESSAVG: 855250 2.08963 -44.9527 74.3391 -61.2197 -243.143 -3.30159 90.7943 6.63842 32.3095 ENERGY: 855250 2866.3881 12518.0737 6570.5225 269.7653 -120631.4236 1226.0837 0.0000 0.0000 31884.4655 -65296.1249 310.4862 -65077.2826 -65067.7857 310.5062 -188.8269 -142.7163 459442.5215 -68.6990 -69.5812 PRESSURE: 855300 222.313 -1.35979 -53.1646 -1.35979 -277.088 -124.021 -53.1646 -124.021 108.623 GPRESSURE: 855300 206.637 -20.2605 39.8715 -111.201 -273.245 -108.616 -193.201 -273.557 133.386 PRESSAVG: 855300 -54.4463 -30.7962 17.469 -30.7962 -43.4764 11.1053 17.469 11.1053 -78.3909 GPRESSAVG: 855300 -43.8197 -43.7789 12.2404 -28.6011 -42.8613 14.0112 29.5072 4.5722 -86.2566 ENERGY: 855300 2839.3760 12600.4227 6485.9765 274.2347 -120872.4976 1389.7412 0.0000 0.0000 32003.4566 -65279.2898 311.6449 -65055.1373 -65066.0444 310.8806 17.9493 22.2592 458797.7061 -58.7712 -57.6459 PRESSURE: 855350 -542.783 353.221 89.82 353.221 146.959 -201.442 89.82 -201.442 402.096 GPRESSURE: 855350 -397.811 230.963 167.409 304.217 143.367 -134.027 19.2008 -209.094 376.537 PRESSAVG: 855350 -69.4333 57.6243 84.7138 57.6243 -188.677 24.5267 84.7138 24.5267 18.9429 GPRESSAVG: 855350 -73.3093 60.5741 97.0877 48.0404 -187.105 20.9275 72.1048 20.5035 18.2901 ENERGY: 855350 2864.6377 12601.0179 6589.7236 262.9328 -120620.7109 1093.8097 0.0000 0.0000 31903.8359 -65304.7531 310.6748 -65087.4856 -65072.5297 310.5431 2.0903 40.6980 459257.0558 -79.7225 -80.7081 PRESSURE: 855400 -175.164 -64.0397 299.928 -64.0397 -168.155 -71.5579 299.928 -71.5579 -229.683 GPRESSURE: 855400 -123.204 -61.6792 258.807 -98.6153 -185.055 34.8733 401.09 170.162 -137.57 PRESSAVG: 855400 -104.255 17.7171 110.328 17.7171 24.4868 104.3 110.328 104.3 25.7676 GPRESSAVG: 855400 -114.28 11.6428 103.769 29.1874 26.966 109.101 123.524 107.177 26.5484 ENERGY: 855400 2892.7502 12422.0024 6566.2553 264.2791 -120502.0431 1120.6656 0.0000 0.0000 31882.5492 -65353.5414 310.4675 -65131.8428 -65132.4827 310.2461 -191.0005 -148.6098 459610.0843 -18.0001 -20.2551 PRESSURE: 855450 207.581 290.057 -231.477 290.057 -192.086 57.3627 -231.477 57.3627 221.597 GPRESSURE: 855450 215.428 163.961 -237.715 233.135 -145.034 -110.241 -368.343 -134.506 227.764 PRESSAVG: 855450 -57.1404 -1.12053 37.9459 -1.12053 -151.372 17.3546 37.9459 17.3546 -4.64906 GPRESSAVG: 855450 -54.2959 -0.881459 33.4361 -15.1232 -159.122 12.3457 41.7086 18.7674 -0.151505 ENERGY: 855450 2856.5889 12442.7692 6533.7229 266.9735 -120671.5300 1376.1889 0.0000 0.0000 31947.7850 -65247.5016 311.1027 -65024.8070 -65028.9848 310.5258 79.0306 99.3862 459385.2289 -71.0537 -71.1899 PRESSURE: 855500 457.35 160.592 -149.879 160.592 -103.978 69.6015 -149.879 69.6015 -330.651 GPRESSURE: 855500 407.784 19.0342 -98.3696 302.48 -147.006 25.4008 -145.434 164.949 -136.824 PRESSAVG: 855500 -105.176 -1.1377 36.197 -1.1377 -70.7644 142.557 36.197 142.557 15.5524 GPRESSAVG: 855500 -107.92 4.37339 47.6022 -2.79411 -70.8532 140.908 26.3957 141.487 20.8143 TIMING: 855500 CPU: 2985.73, 0.0287473/step Wall: 2985.73, 0.0287473/step, 1.16986 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: 855500 2858.6412 12473.0407 6542.7909 239.1816 -120922.5362 1478.4630 0.0000 0.0000 32019.1546 -65311.2643 311.7977 -65090.3776 -65083.1421 310.5145 7.5739 41.3181 459124.1691 -53.4627 -52.6531 PRESSURE: 855550 -184.053 -57.8796 110.588 -57.8796 210.144 -20.3462 110.588 -20.3462 275.57 GPRESSURE: 855550 -214.388 -88.6092 115.753 -99.4983 210.104 51.1968 166.144 -71.7371 376.139 PRESSAVG: 855550 33.8072 -70.9871 4.22511 -70.9871 169.988 27.8667 4.22511 27.8667 -34.5389 GPRESSAVG: 855550 31.9693 -76.0424 -0.0115687 -67.5062 173.495 35.627 12.2031 26.611 -35.9713 ENERGY: 855550 2830.4425 12600.8159 6543.1452 247.6087 -120890.0485 1500.4271 0.0000 0.0000 32027.5062 -65140.1029 311.8791 -64917.5067 -64915.7664 311.1101 100.5535 123.9515 459446.5408 56.4186 56.4976 PRESSURE: 855600 -432.295 -237.467 138.493 -237.467 -152.025 122.818 138.493 122.818 -378.162 GPRESSURE: 855600 -250.734 -75.3219 249.395 -237.338 -170.464 51.2355 83.7159 127.284 -420.022 PRESSAVG: 855600 0.386768 -84.3558 92.5073 -84.3558 -210.888 -250.6 92.5073 -250.6 -110.693 GPRESSAVG: 855600 8.20436 -98.8948 95.1242 -73.7143 -214.345 -249.84 94.5512 -248.149 -114.35 ENERGY: 855600 2925.5882 12592.2871 6531.6285 266.2953 -120708.6948 1474.9288 0.0000 0.0000 31772.2698 -65145.6971 309.3936 -64922.8666 -64921.9013 311.3286 -320.8273 -280.4064 459806.0227 -107.0648 -106.8302 PRESSURE: 855650 -192.034 93.4054 -92.3897 93.4054 483.137 -92.7094 -92.3897 -92.7094 143.687 GPRESSURE: 855650 -342.538 32.6227 -160.061 84.8474 572.301 -84.9257 15.0681 26.411 312.251 PRESSAVG: 855650 -71.3096 -88.5615 -56.5019 -88.5615 107.773 13.4252 -56.5019 13.4252 -59.9741 GPRESSAVG: 855650 -74.4582 -72.6804 -60.1073 -108.823 104.513 16.1432 -63.7569 9.26383 -52.3413 ENERGY: 855650 2890.5423 12476.1770 6534.6640 260.4320 -120914.9211 1497.6779 0.0000 0.0000 32085.4143 -65170.0136 312.4430 -64948.3559 -64943.1256 312.0056 144.9301 180.6712 458826.1529 -7.8369 -7.4288 PRESSURE: 855700 246.103 178.523 -265.239 178.523 69.3966 192.822 -265.239 192.822 -118.396 GPRESSURE: 855700 284.261 163.367 -228.35 189.513 -20.493 205.032 -155.049 303.153 1.21196 PRESSAVG: 855700 19.4947 30.8889 90.6516 30.8889 -5.0066 50.3069 90.6516 50.3069 -62.1652 GPRESSAVG: 855700 17.4336 29.6062 101.356 30.5738 -5.79662 50.2786 91.8557 64.5939 -58.3361 ENERGY: 855700 2955.4110 12517.9751 6548.0635 272.9352 -120886.8333 1529.6601 0.0000 0.0000 31792.3274 -65270.4611 309.5889 -65046.3994 -65050.7958 311.8070 65.7014 88.3267 459037.6805 -15.8923 -15.5664 PRESSURE: 855750 -297.01 -274.094 436.626 -274.094 -526.809 -48.347 436.626 -48.347 -260.416 GPRESSURE: 855750 -378.437 -69.5507 462.734 -405.939 -372.993 -129.601 280.45 -147.331 -257.889 PRESSAVG: 855750 -306.875 -29.6687 64.2976 -29.6687 45.3195 39.9117 64.2976 39.9117 11.9154 GPRESSAVG: 855750 -304.63 -31.3903 50.9838 -32.8175 48.7325 39.8197 66.8087 27.2838 10.0121 ENERGY: 855750 2869.0660 12403.6047 6591.1008 270.0722 -120689.8873 1181.6093 0.0000 0.0000 32150.5220 -65223.9122 313.0770 -65004.6545 -64994.1166 310.7726 -361.4116 -336.4395 458925.3778 -83.2135 -81.9616 PRESSURE: 855800 -381.054 -329.962 -73.7007 -329.962 -59.349 157.274 -73.7007 157.274 163.16 GPRESSURE: 855800 -307.304 -171.315 39.3269 -319.236 -10.8539 -5.88892 -19.7938 276.752 49.8224 PRESSAVG: 855800 -15.3335 -46.8644 137.877 -46.8644 1.17714 -15.6477 137.877 -15.6477 -61.8941 GPRESSAVG: 855800 -17.7685 -54.7792 145.405 -39.5326 5.05485 -22.3007 133.881 -5.76302 -62.489 ENERGY: 855800 2916.7786 12467.2432 6590.2082 280.3512 -120549.5494 1377.5197 0.0000 0.0000 31652.8773 -65264.5711 308.2310 -65042.3861 -65042.0931 310.3043 -92.4141 -89.4450 459311.6958 -25.3502 -25.0676 PRESSURE: 855850 6.84999 -137.884 120.018 -137.884 78.7946 -184.269 120.018 -184.269 -108.038 GPRESSURE: 855850 30.0585 -104.307 125.431 -80.0736 61.6231 7.56251 121.163 -176.844 -11.001 PRESSAVG: 855850 -96.4305 -148.159 47.2844 -148.159 34.2042 54.9825 47.2844 54.9825 14.6865 GPRESSAVG: 855850 -96.1489 -144.814 39.2305 -149.453 27.1278 67.84 53.1549 43.1344 23.507 ENERGY: 855850 2892.8506 12459.7627 6541.9085 237.4717 -120891.2399 1400.3443 0.0000 0.0000 32061.6234 -65297.2787 312.2113 -65074.6224 -65077.4018 310.4428 -7.4646 26.8936 458898.7167 -15.8466 -15.1714 PRESSURE: 855900 201.895 4.7234 206.821 4.7234 -24.7842 -230.765 206.821 -230.765 -328.038 GPRESSURE: 855900 108.681 -23.9506 320.131 -40.0662 115.779 -124.348 82.1512 -380.868 -268.407 PRESSAVG: 855900 53.3205 13.6261 59.5286 13.6261 -31.0094 -155.228 59.5286 -155.228 24.7632 GPRESSAVG: 855900 45.8848 13.1448 63.0432 17.2444 -19.8521 -159.945 56.7957 -143.255 23.495 ENERGY: 855900 2898.3082 12497.1044 6512.5830 261.6654 -120826.2892 1478.2373 0.0000 0.0000 31907.4090 -65270.9819 310.7096 -65047.0415 -65053.7658 311.5349 -50.3092 -14.6490 458739.6205 15.6914 16.5092 PRESSURE: 855950 -149.997 383.288 -107.84 383.288 317.576 21.2291 -107.84 21.2291 2.6747 GPRESSURE: 855950 12.0917 238.22 -126.621 456.058 291.839 -24.0618 -38.7416 34.3788 -62.7079 PRESSAVG: 855950 -45.5472 -8.38405 161.058 -8.38405 61.2153 27.2617 161.058 27.2617 -18.7632 GPRESSAVG: 855950 -37.4055 -4.04132 169.879 -7.88689 57.9061 20.1249 151.225 28.9234 -18.8489 ENERGY: 855950 2834.8879 12521.6209 6620.3133 274.7554 -120509.4788 1080.9663 0.0000 0.0000 31916.2655 -65260.6697 310.7958 -65040.6777 -65033.1201 310.8061 56.7511 80.4076 459591.8578 -1.0317 0.5506 PRESSURE: 856000 74.9935 -33.9673 31.4871 -33.9673 10.8427 82.6275 31.4871 82.6275 311.385 GPRESSURE: 856000 112.611 79.1117 -69.7242 -71.3161 62.0923 19.8039 -156.941 104.863 301.95 PRESSAVG: 856000 -204.384 -89.5593 86.9161 -89.5593 -224.131 29.0019 86.9161 29.0019 -17.4382 GPRESSAVG: 856000 -198.251 -92.2218 78.6074 -82.5511 -227.164 33.5584 95.2382 17.8771 -21.9237 TIMING: 856000 CPU: 3000.19, 0.0289314/step Wall: 3000.19, 0.0289314/step, 1.17333 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: 856000 2795.2052 12510.9953 6576.1181 269.5932 -121138.3168 1649.8319 0.0000 0.0000 32016.0207 -65320.5524 311.7672 -65096.0480 -65104.2918 311.4742 132.4071 158.8844 458632.3144 -148.6512 -149.1130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 856000 WRITING COORDINATES TO DCD FILE AT STEP 856000 WRITING COORDINATES TO RESTART FILE AT STEP 856000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 856000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 856050 171.863 -109.13 36.899 -109.13 239.958 -280.018 36.899 -280.018 -305.481 GPRESSURE: 856050 195.346 -37.2765 17.0834 -14.3904 308.968 -214.669 245.09 -260.356 -303.993 PRESSAVG: 856050 110.12 -2.36788 -10.5429 -2.36788 198.165 -27.6916 -10.5429 -27.6916 41.5078 GPRESSAVG: 856050 107.897 0.218616 -8.64012 -7.77422 200.394 -35.9562 -10.2813 -23.9479 43.6204 ENERGY: 856050 2935.0307 12429.5877 6461.6693 248.2849 -120807.2580 1419.1936 0.0000 0.0000 31956.7330 -65356.7586 311.1899 -65135.8682 -65130.1355 311.1949 35.4466 66.7734 459301.3236 116.5975 117.3038 PRESSURE: 856100 -103.882 152.67 321.431 152.67 326.564 19.2687 321.431 19.2687 -390.425 GPRESSURE: 856100 17.0013 45.75 355.299 167.749 271.2 63.5389 336.623 18.224 -307.248 PRESSAVG: 856100 20.2286 39.6773 162.04 39.6773 15.2021 -62.7104 162.04 -62.7104 -95.0616 GPRESSAVG: 856100 26.2845 44.0835 159.431 33.7094 6.67972 -59.4253 161.156 -64.9785 -95.0121 ENERGY: 856100 2918.3384 12456.9166 6534.6187 253.5413 -120639.3357 1395.2764 0.0000 0.0000 31888.0235 -65192.6208 310.5208 -64967.4209 -64981.7552 310.7088 -55.9144 -6.3491 459724.0045 -19.8770 -20.6826 PRESSURE: 856150 23.7409 -373.535 81.7131 -373.535 289.24 88.3881 81.7131 88.3881 581.523 GPRESSURE: 856150 -53.8845 -378.011 -15.334 -313.81 356.479 22.5022 107.041 109.635 661.551 PRESSAVG: 856150 -19.0261 8.2928 11.3014 8.2928 140.862 73.6402 11.3014 73.6402 86.5859 GPRESSAVG: 856150 -28.1287 1.85367 14.7309 4.06049 145.197 74.8464 14.4368 69.2228 93.5575 ENERGY: 856150 2858.2444 12468.5195 6528.4393 253.9802 -120644.7135 1397.8516 0.0000 0.0000 31941.1216 -65196.5569 311.0379 -64976.8166 -64969.2185 310.6217 298.1679 321.3818 459511.0402 69.4740 70.2086 PRESSURE: 856200 20.7768 121.942 185.441 121.942 155.217 159.142 185.441 159.142 89.327 GPRESSURE: 856200 44.6638 69.6455 171.168 155.731 41.1006 234.48 239.089 134.339 189.283 PRESSAVG: 856200 -73.7131 -13.676 104.489 -13.676 -15.8186 -23.4247 104.489 -23.4247 93.1783 GPRESSAVG: 856200 -78.5784 -17.1817 97.4988 -11.5757 -9.64969 -28.8856 105.011 -13.6849 93.4718 ENERGY: 856200 2880.3723 12478.5095 6572.1716 242.2154 -120593.9627 1323.3947 0.0000 0.0000 31886.7342 -65210.5651 310.5082 -64988.2436 -64991.0630 310.2413 88.4402 91.6824 459130.7626 1.2155 1.7479 PRESSURE: 856250 -83.4875 -159.838 15.1928 -159.838 68.7659 12.4473 15.1928 12.4473 306.349 GPRESSURE: 856250 -45.7634 -145.389 50.3339 -103.387 110.005 -57.0044 51.4936 -105.079 294.906 PRESSAVG: 856250 -26.8434 23.0435 82.2887 23.0435 155.296 73.7703 82.2887 73.7703 -4.42635 GPRESSAVG: 856250 -18.7691 26.4129 76.2312 25.1587 150.833 78.1047 85.6562 61.1799 -6.54081 ENERGY: 856250 2847.1268 12358.1510 6520.1841 251.0158 -120656.4657 1443.8746 0.0000 0.0000 31977.1747 -65258.9386 311.3889 -65036.3860 -65039.3036 310.4585 97.2093 119.7159 459212.4939 41.3421 41.8410 PRESSURE: 856300 374.206 -119.941 1.32724 -119.941 -96.7366 -152.404 1.32724 -152.404 18.1659 GPRESSURE: 856300 203.882 -105.651 -51.4969 -113.137 44.4646 -86.2201 -38.4017 7.31572 96.2289 PRESSAVG: 856300 -40.2627 51.9448 -1.42479 51.9448 -24.9884 -7.90322 -1.42479 -7.90322 37.638 GPRESSAVG: 856300 -52.9415 61.0162 8.4546 53.5895 -17.5257 -11.7517 -8.07418 -3.12332 31.4105 ENERGY: 856300 2791.2931 12483.2347 6550.1574 265.3250 -120801.9993 1461.1323 0.0000 0.0000 31927.9220 -65322.9347 310.9093 -65101.0394 -65102.4648 310.2835 98.5451 114.8584 459633.5697 -9.2044 -13.0189 PRESSURE: 856350 350.963 71.8721 -261.839 71.8721 -80.2127 76.5805 -261.839 76.5805 -80.2357 GPRESSURE: 856350 396.177 12.8073 -233.269 53.8886 -74.0401 -13.0487 -165.054 -10.6377 -47.3588 PRESSAVG: 856350 -83.3803 -82.3667 112.462 -82.3667 106.654 -1.14314 112.462 -1.14314 59.0879 GPRESSAVG: 856350 -68.6664 -99.3814 120.066 -68.1768 97.143 -2.97765 111.482 -9.34586 59.7057 ENERGY: 856350 2834.5797 12345.4646 6554.9545 279.0597 -120562.8873 1145.1613 0.0000 0.0000 31960.0135 -65443.6540 311.2218 -65221.1207 -65224.3531 310.0992 63.5049 91.5926 460344.1146 27.4537 29.3941 LDB: TIME 3018.46 LOAD: AVG 2.6532 MAX 2.7933 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809436 LDB: TIME 3018.46 LOAD: AVG 2.6532 MAX 2.70363 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.809436 PRESSURE: 856400 409.742 63.3968 119.625 63.3968 294.851 146.835 119.625 146.835 600.605 GPRESSURE: 856400 353.339 -1.75018 188.116 90.7004 306.193 127.588 118.585 192.229 693.351 PRESSAVG: 856400 120.508 -66.038 146.471 -66.038 -72.233 121.528 146.471 121.528 -28.5072 GPRESSAVG: 856400 107.893 -71.3391 149.426 -62.378 -60.1232 131.546 142.479 127.516 -28.8104 ENERGY: 856400 2917.8412 12374.1163 6520.8529 262.6893 -120878.0826 1637.4408 0.0000 0.0000 31746.6022 -65418.5399 309.1437 -65196.5571 -65200.0139 309.9836 435.0660 450.9614 459900.7365 6.5893 6.3197 PRESSURE: 856450 327.472 15.1407 53.8204 15.1407 -1.79473 -129.419 53.8204 -129.419 -46.9895 GPRESSURE: 856450 322.312 -50.8825 107.552 -9.61618 51.7506 -106.939 52.2676 -200.139 9.28987 PRESSAVG: 856450 -37.5477 -67.4153 -27.6056 -67.4153 -14.3925 -63.4318 -27.6056 -63.4318 24.4221 GPRESSAVG: 856450 -33.426 -66.4512 -28.4241 -73.9858 -17.3935 -74.4433 -21.7353 -73.2263 26.2803 ENERGY: 856450 2854.4088 12352.0982 6539.5774 226.1147 -120764.9104 1518.1271 0.0000 0.0000 31817.2864 -65457.2978 309.8320 -65240.3089 -65227.3477 309.0623 92.8959 127.7842 460083.3557 -9.1727 -8.1797 PRESSURE: 856500 -122.401 -290.183 53.1891 -290.183 50.3099 131.231 53.1891 131.231 -335.096 GPRESSURE: 856500 -191.583 -415.547 49.1099 -213.416 113.218 228.926 51.3543 174.704 -263.04 PRESSAVG: 856500 199.494 -62.4169 123.693 -62.4169 201.865 -78.1178 123.693 -78.1178 -37.6067 GPRESSAVG: 856500 197.821 -57.4814 132.569 -57.9076 204.074 -78.239 119.008 -76.5664 -35.4002 TIMING: 856500 CPU: 3014.62, 0.0288573/step Wall: 3014.62, 0.0288573/step, 1.16632 hours remaining, 81638 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 856500 2861.8775 12244.8449 6526.7158 264.6582 -120829.8563 1520.8071 0.0000 0.0000 31855.2758 -65555.6770 310.2019 -65338.0809 -65326.7173 308.1921 -135.7292 -113.8017 459892.4718 121.2511 122.1651 PRESSURE: 856550 -174.887 190.088 -11.6958 190.088 -277.025 -78.641 -11.6958 -78.641 94.6236 GPRESSURE: 856550 -151.784 69.5069 63.8874 252.484 -160.737 -83.2375 -91.912 -62.417 56.776 PRESSAVG: 856550 -84.4351 61.9484 92.2135 61.9484 52.5305 -79.8839 92.2135 -79.8839 54.504 GPRESSAVG: 856550 -90.7321 61.771 85.7685 52.0019 50.0484 -74.2782 97.5177 -79.3159 58.4034 ENERGY: 856550 2863.0084 12371.0949 6541.8850 278.9876 -120615.7909 1223.0586 0.0000 0.0000 31859.1030 -65478.6534 310.2392 -65258.3279 -65259.1028 309.3296 -119.0961 -85.2483 459906.7650 7.5331 5.9066 PRESSURE: 856600 -61.4674 38.813 158.103 38.813 33.1189 -29.5858 158.103 -29.5858 -105.855 GPRESSURE: 856600 37.092 75.6244 142.377 -145.394 7.12065 62.5522 57.9951 103.645 -108.126 PRESSAVG: 856600 -124.606 34.8048 -69.3234 34.8048 -70.0461 73.4568 -69.3234 73.4568 -0.366367 GPRESSAVG: 856600 -123.042 37.7367 -65.4682 28.2446 -74.8305 67.8634 -82.5882 80.301 2.41022 ENERGY: 856600 2905.6889 12471.4492 6527.6265 260.2747 -120560.9766 1365.6568 0.0000 0.0000 31580.7532 -65449.5272 307.5286 -65227.0030 -65234.9556 309.0219 -44.7347 -21.3045 459163.4986 -65.0060 -65.1541 PRESSURE: 856650 355.071 -282.877 -191.212 -282.877 -415.652 51.912 -191.212 51.912 -494.304 GPRESSURE: 856650 315.838 -255.853 -258.407 -293.442 -361.607 -1.53796 -23.9094 19.9199 -484.773 PRESSAVG: 856650 203.563 -32.4372 -25.1384 -32.4372 14.6073 -146.025 -25.1384 -146.025 57.433 GPRESSAVG: 856650 199.056 -42.8983 -27.0817 -28.3742 17.1608 -139.692 -16.7906 -150.797 55.6688 ENERGY: 856650 2913.3107 12470.9361 6644.2255 264.7540 -120652.9801 1251.5224 0.0000 0.0000 31761.6124 -65346.6189 309.2898 -65126.3079 -65126.3340 309.6439 -184.9615 -176.8471 459319.6294 91.8679 90.6286 PRESSURE: 856700 246.383 164.964 93.4709 164.964 -326.643 -48.6178 93.4709 -48.6178 110.102 GPRESSURE: 856700 317.669 77.3239 19.287 61.292 -313.76 -121.897 238.239 2.93165 143.651 PRESSAVG: 856700 -67.4293 69.0024 -21.4111 69.0024 -63.2063 -87.0797 -21.4111 -87.0797 114.053 GPRESSAVG: 856700 -66.1807 62.6235 -13.5672 70.297 -73.444 -93.3732 -18.0838 -91.1785 115.858 ENERGY: 856700 2873.9175 12409.4562 6530.0682 249.4870 -120499.0261 1185.6108 0.0000 0.0000 31778.3317 -65472.1548 309.4526 -65251.7686 -65253.1192 310.0504 9.9477 49.1870 459636.2843 -5.5276 -7.9222 PRESSURE: 856750 76.9107 4.88206 218.299 4.88206 -218.997 -84.1274 218.299 -84.1274 -232.501 GPRESSURE: 856750 43.4159 -91.9098 284.775 19.4705 -74.5885 -170.145 277.289 -138.986 -221.064 PRESSAVG: 856750 -65.5849 -5.36123 -36.7194 -5.36123 -205.982 -65.2783 -36.7194 -65.2783 -53.572 GPRESSAVG: 856750 -69.7743 -9.29393 -37.4013 2.37736 -200.131 -58.125 -42.9525 -63.8511 -53.0805 ENERGY: 856750 2798.2494 12404.9364 6461.9843 269.3853 -120255.3685 1243.2495 0.0000 0.0000 31663.3726 -65414.1910 308.3332 -65194.1841 -65191.4778 309.3983 -124.8623 -84.0790 459936.1573 -108.3796 -107.6621 PRESSURE: 856800 270.877 306.522 185.785 306.522 -10.8973 151.564 185.785 151.564 -132.329 GPRESSURE: 856800 261.316 266.803 57.2089 302.057 153.884 202.607 193.889 9.91547 -248.506 PRESSAVG: 856800 -7.7933 111.214 13.9443 111.214 31.6046 104.662 13.9443 104.662 29.353 GPRESSAVG: 856800 -10.3638 121.204 12.949 96.0332 32.2952 91.6708 21.4584 100.613 30.677 ENERGY: 856800 2882.4641 12437.1118 6413.5443 244.9209 -120638.7057 1393.8938 0.0000 0.0000 31885.9880 -65380.7829 310.5010 -65161.7210 -65154.3606 309.3385 42.5504 55.5648 459853.6115 17.7214 17.5361 PRESSURE: 856850 -111.798 234.367 -112.014 234.367 405.917 -248.316 -112.014 -248.316 -32.233 GPRESSURE: 856850 -46.101 230.838 -177.048 203.432 252.237 -117.574 -114.151 -166.336 95.2439 PRESSAVG: 856850 131.141 57.487 58.4505 57.487 98.0629 -21.3918 58.4505 -21.3918 -46.5284 GPRESSAVG: 856850 136.291 50.7788 59.4022 71.2021 95.386 -16.3803 53.4816 -21.4274 -51.2359 ENERGY: 856850 2837.3536 12520.2349 6472.6842 259.2796 -120709.9448 1465.4110 0.0000 0.0000 31757.9735 -65397.0081 309.2544 -65171.6299 -65187.0332 310.1824 87.2954 100.4601 459937.7046 60.8919 60.1470 PRESSURE: 856900 393.496 -260.435 87.3473 -260.435 208.502 -85.6624 87.3473 -85.6624 -560.646 GPRESSURE: 856900 481.392 -189.018 184.968 -135.997 252.94 4.36516 218.511 -91.9784 -584.143 PRESSAVG: 856900 121.82 66.3608 32.4674 66.3608 41.2371 -79.7075 32.4674 -79.7075 -36.4384 GPRESSAVG: 856900 126.125 75.5736 39.4544 59.2409 32.8405 -72.3397 43.7175 -70.6891 -31.9454 ENERGY: 856900 2808.3649 12412.9720 6553.7935 262.2824 -120769.4460 1353.3766 0.0000 0.0000 31880.6693 -65497.9874 310.4492 -65278.6494 -65270.9642 310.1098 13.7842 50.0630 460105.3590 42.2064 42.3401 PRESSURE: 856950 79.7764 -277.456 30.7385 -277.456 -209.486 7.57425 30.7385 7.57425 -337.628 GPRESSURE: 856950 3.78751 -232.37 125.271 -306.709 -178.94 -31.5029 127.307 -8.0363 -273.779 PRESSAVG: 856950 60.0616 3.3963 53.931 3.3963 -119.073 -41.9601 53.931 -41.9601 -86.8843 GPRESSAVG: 856950 55.1146 -3.1286 59.7569 7.768 -109.895 -37.4778 53.9313 -56.0526 -90.0935 ENERGY: 856950 2883.1618 12359.2767 6612.6190 269.9775 -120748.5188 1398.9990 0.0000 0.0000 31885.5079 -65338.9768 310.4963 -65119.7699 -65115.9523 310.3838 -155.7791 -149.6436 460690.4189 -48.6320 -48.2912 PRESSURE: 857000 -287.462 60.6987 350.249 60.6987 -245.854 61.1228 350.249 61.1228 -88.7954 GPRESSURE: 857000 -236.085 64.1415 413.264 -79.2475 -241.524 -11.6492 308.824 132.771 -76.3648 PRESSAVG: 857000 -140.854 -35.9689 74.434 -35.9689 -50.4464 -111.592 74.434 -111.592 -26.5907 GPRESSAVG: 857000 -144.683 -24.062 68.1166 -50.2273 -53.3167 -127.854 60.4318 -100.906 -19.281 TIMING: 857000 CPU: 3028.96, 0.028683/step Wall: 3028.96, 0.028683/step, 1.15529 hours remaining, 81760 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 857000 2981.8777 12401.8388 6613.6242 283.4443 -120853.8215 1414.5657 0.0000 0.0000 31675.0562 -65483.4146 308.4470 -65259.8125 -65270.6198 308.7301 -207.3705 -184.6578 460637.9366 -72.6303 -72.4269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 857000 WRITING COORDINATES TO DCD FILE AT STEP 857000 WRITING COORDINATES TO RESTART FILE AT STEP 857000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 857000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 857050 209.945 53.9349 156.595 53.9349 183.784 -205.395 156.595 -205.395 -49.8925 GPRESSURE: 857050 290.192 -27.9815 100.46 44.739 183.415 -89.3975 80.924 -46.7224 -44.1613 PRESSAVG: 857050 -76.5635 42.9044 28.0498 42.9044 -154.721 13.3999 28.0498 13.3999 -22.7706 GPRESSAVG: 857050 -68.8046 36.8253 24.3702 58.9275 -160.534 29.467 36.5431 16.8239 -27.7424 ENERGY: 857050 2816.2849 12501.9696 6570.2599 264.0600 -120686.3120 1450.7448 0.0000 0.0000 31684.3006 -65398.6923 308.5370 -65174.1768 -65188.3061 309.5687 114.6125 143.1487 460647.2552 -84.6852 -85.6938 PRESSURE: 857100 363.529 -174.088 365.725 -174.088 201.751 -28.4044 365.725 -28.4044 15.3662 GPRESSURE: 857100 263.688 -284.726 184.942 -154.209 241.52 11.8842 406.518 -63.5657 160.314 PRESSAVG: 857100 114.214 -81.9755 88.088 -81.9755 87.8091 -1.71825 88.088 -1.71825 -77.583 GPRESSAVG: 857100 105.305 -79.4903 84.626 -89.9116 102.853 -15.8632 87.6355 6.83465 -73.5786 ENERGY: 857100 2884.8281 12355.5943 6553.8864 264.0569 -120682.4895 1465.4059 0.0000 0.0000 31719.8682 -65438.8497 308.8833 -65216.9979 -65219.6712 309.9812 193.5487 221.8410 460819.1753 41.4799 44.8600 PRESSURE: 857150 -666.486 -190.565 -472.601 -190.565 191.625 -77.2972 -472.601 -77.2972 -242.214 GPRESSURE: 857150 -597.533 -70.0276 -330.688 -44.0689 199.862 -98.8101 -437.456 31.6648 -185.79 PRESSAVG: 857150 -29.8676 -91.7569 74.3896 -91.7569 -50.2293 49.6279 74.3896 49.6279 -42.1928 GPRESSAVG: 857150 -25.7047 -81.6579 85.2439 -84.0759 -59.9291 51.975 71.7099 39.1035 -37.5471 ENERGY: 857150 2841.0110 12331.4365 6554.1451 255.4131 -120878.1699 1422.9569 0.0000 0.0000 31954.0044 -65519.2028 311.1633 -65302.9688 -65284.1736 309.4478 -239.0252 -194.4869 460884.8756 -40.7632 -41.0603 PRESSURE: 857200 -456.15 235.822 -41.1446 235.822 99.2407 184.141 -41.1446 184.141 -4.84194 GPRESSURE: 857200 -393.694 14.9148 -0.214138 162.275 187.882 136.151 -26.3441 158.274 -56.372 PRESSAVG: 857200 -271.558 -25.1262 -38.5212 -25.1262 -19.9163 53.5144 -38.5212 53.5144 -8.87806 GPRESSAVG: 857200 -265.95 -36.5398 -46.8895 -29.6908 -16.5712 70.1559 -31.208 57.4447 -11.7169 ENERGY: 857200 2939.2456 12472.7256 6546.0320 259.7777 -120827.4648 1401.6339 0.0000 0.0000 31602.3358 -65605.7142 307.7388 -65380.8616 -65395.3878 309.2759 -120.5836 -87.3945 460103.8316 -100.1174 -98.0794 PRESSURE: 857250 41.0471 -16.3375 -55.4602 -16.3375 301.231 7.33892 -55.4602 7.33892 321.625 GPRESSURE: 857250 38.8941 59.2629 -27.264 49.7893 374.827 -247.498 -143.095 56.2427 348.69 PRESSAVG: 857250 154.108 -6.95407 1.95881 -6.95407 90.933 31.8468 1.95881 31.8468 29.5978 GPRESSAVG: 857250 149.39 -10.161 5.39893 -5.77136 92.7919 15.464 -0.761483 37.6633 28.9409 ENERGY: 857250 2855.6392 12405.2770 6521.3083 256.2542 -121356.9726 1763.0568 0.0000 0.0000 32014.2307 -65541.2065 311.7498 -65321.8321 -65317.4996 310.7758 221.3011 254.1371 459771.0093 91.5463 90.3742 PRESSURE: 857300 -311.032 -40.609 -227.115 -40.609 128.06 184.625 -227.115 184.625 -181.284 GPRESSURE: 857300 -297.719 50.9577 -193.777 -86.6683 -2.31199 172.572 20.7472 68.0628 28.234 PRESSAVG: 857300 147.398 -108.115 -68.2808 -108.115 206.3 -6.93355 -68.2808 -6.93355 5.53674 GPRESSAVG: 857300 145.016 -95.9793 -61.3074 -101.252 206.307 -5.43015 -66.7277 -12.0515 11.9508 ENERGY: 857300 2864.3540 12384.2625 6539.1459 253.1257 -120993.4451 1413.9423 0.0000 0.0000 31933.4950 -65605.1197 310.9636 -65387.9207 -65375.2783 310.1959 -121.4189 -90.5991 459451.8726 119.7452 121.0914 PRESSURE: 857350 -415.292 83.5979 173.82 83.5979 -332.85 320.024 173.82 320.024 71.8899 GPRESSURE: 857350 -370.67 86.8691 249.512 319.299 -248.826 239.315 98.081 376.965 -13.8311 PRESSAVG: 857350 -95.6531 -75.3669 -59.5415 -75.3669 2.55763 19.4313 -59.5415 19.4313 -61.5725 GPRESSAVG: 857350 -84.5972 -76.4058 -55.7713 -72.09 0.37531 23.1256 -53.5841 24.4311 -65.3288 ENERGY: 857350 2911.7552 12375.9039 6570.5490 254.2778 -120440.4198 1075.2841 0.0000 0.0000 31769.9426 -65482.7071 309.3709 -65261.1093 -65265.0593 309.6238 -225.4173 -211.1092 460054.7314 -51.5560 -49.8502 PRESSURE: 857400 221.289 -49.0418 55.6755 -49.0418 242.792 75.0987 55.6755 75.0987 -285.188 GPRESSURE: 857400 216.714 -137.626 -101.81 -59.3308 299.196 38.422 110.308 63.9171 -291.036 PRESSAVG: 857400 -81.1245 4.50139 41.1165 4.50139 -123.417 70.0237 41.1165 70.0237 -77.9123 GPRESSAVG: 857400 -82.291 6.60015 24.7109 -5.63369 -120.661 64.46 50.8891 77.2076 -80.8508 ENERGY: 857400 2947.4369 12492.5257 6446.7313 280.0262 -120310.4491 1282.6737 0.0000 0.0000 31669.6042 -65191.4511 308.3939 -64967.1140 -64981.7670 309.5541 59.6311 74.9579 461159.0264 -94.1512 -94.6009 PRESSURE: 857450 -45.0356 102.862 283.922 102.862 -94.3913 194.879 283.922 194.879 91.1735 GPRESSURE: 857450 42.9294 206.177 230.412 -76.15 10.2362 317.444 412.251 77.3431 5.42109 PRESSAVG: 857450 52.5861 76.7312 91.4855 76.7312 -20.1095 -49.9679 91.4855 -49.9679 -3.02094 GPRESSAVG: 857450 51.1633 78.1891 94.8793 72.8905 -18.1314 -50.6231 90.8857 -59.4091 -5.0294 ENERGY: 857450 2854.4327 12429.4242 6548.2742 266.7986 -120709.5060 1445.3879 0.0000 0.0000 31915.6647 -65249.5236 310.7900 -65027.5430 -65030.1621 310.4615 -16.0845 19.5289 460689.7787 9.8185 9.3342 PRESSURE: 857500 -92.1569 -263.169 87.3422 -263.169 -340.946 125.446 87.3422 125.446 326.545 GPRESSURE: 857500 29.2655 -249.793 102.631 -95.5891 -295.16 90.8954 132.45 16.4421 238.408 PRESSAVG: 857500 189.328 2.52767 101.018 2.52767 -3.90669 38.5485 101.018 38.5485 65.0691 GPRESSAVG: 857500 183.839 -5.5116 103.25 17.4366 -4.40955 42.6582 98.335 34.5448 65.839 TIMING: 857500 CPU: 3043.35, 0.0287785/step Wall: 3043.35, 0.0287785/step, 1.15514 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: 857500 2870.2554 12290.1954 6578.5033 264.8997 -120384.0808 1274.0157 0.0000 0.0000 31839.4390 -65266.7723 310.0477 -65044.1160 -65049.5435 310.5311 -35.5192 -9.1620 460838.1787 83.4969 81.7562 PRESSURE: 857550 -42.1979 -14.6023 -15.6343 -14.6023 -659.688 45.8105 -15.6343 45.8105 2.84836 GPRESSURE: 857550 -18.8838 2.53766 -64.4644 -42.6396 -578.175 81.5402 -87.5285 -26.6927 -51.3725 PRESSAVG: 857550 -18.7837 107.707 75.5186 107.707 -196.595 33.7303 75.5186 33.7303 -8.06836 GPRESSAVG: 857550 -9.58178 107.805 66.7666 110.997 -200.624 31.7812 73.7179 47.1874 -15.3892 ENERGY: 857550 2828.4388 12323.5932 6491.1129 269.4876 -120691.3987 1253.3159 0.0000 0.0000 32140.2598 -65385.1906 312.9770 -65165.3911 -65156.7240 310.7985 -233.0125 -216.1438 460527.2083 -74.4824 -75.1984 PRESSURE: 857600 -24.4436 -190.481 -107.597 -190.481 -158.082 -82.1265 -107.597 -82.1265 -139.431 GPRESSURE: 857600 -110.676 -258.713 -113.918 -232.877 -112.369 -84.0769 -214.673 -81.2455 -77.1307 PRESSAVG: 857600 81.1657 -73.4116 48.9254 -73.4116 -3.47287 23.517 48.9254 23.517 -12.9199 GPRESSAVG: 857600 71.0258 -81.4751 66.8787 -84.5254 -1.00849 26.7477 48.9855 12.7199 -5.77902 ENERGY: 857600 2893.4886 12533.3526 6546.8956 267.6494 -121058.9840 1441.6174 0.0000 0.0000 31933.6736 -65442.3067 310.9653 -65215.1846 -65231.1810 311.0218 -107.3189 -100.0587 459592.2291 21.5910 21.4128 PRESSURE: 857650 -165.309 -25.2477 157.389 -25.2477 -181.817 89.9839 157.389 89.9839 52.426 GPRESSURE: 857650 25.8542 -84.8607 104.936 -63.8538 -219.166 113.853 67.5961 -97.3851 -22.9002 PRESSAVG: 857650 46.8092 2.91836 64.0553 2.91836 411.714 53.4144 64.0553 53.4144 60.4554 GPRESSAVG: 857650 56.3125 14.541 57.7888 -5.17335 415.404 43.916 68.0423 62.6434 53.2408 ENERGY: 857650 2899.7454 12516.5951 6478.9897 261.2768 -120937.2906 1331.4478 0.0000 0.0000 32057.0839 -65392.1518 312.1671 -65170.7666 -65165.6177 311.2693 -98.2335 -72.0708 459678.8459 172.9927 174.9858 PRESSURE: 857700 106.236 -141.05 -111.523 -141.05 -40.2377 -85.8614 -111.523 -85.8614 -313.147 GPRESSURE: 857700 113.15 -120.677 -97.7081 -227.207 -62.3108 -43.9672 -57.7689 -75.9454 -221.847 PRESSAVG: 857700 8.10736 72.7373 -88.9648 72.7373 -35.0353 -70.7226 -88.9648 -70.7226 -14.7488 GPRESSAVG: 857700 10.0742 69.2294 -100.201 81.3512 -50.7632 -69.2598 -99.7265 -74.9311 -5.80459 ENERGY: 857700 2936.7803 12453.4726 6575.6512 263.9668 -120802.2721 1265.2552 0.0000 0.0000 31941.7349 -65365.4111 311.0438 -65141.4580 -65147.0400 311.1883 -82.3829 -57.0023 460072.7356 -13.8922 -15.4979 PRESSURE: 857750 -390.232 -217.93 8.1302 -217.93 -14.9954 -213.671 8.1302 -213.671 -388.131 GPRESSURE: 857750 -370.685 -160.553 -15.9613 -199.554 38.1843 -173.716 156.566 -251.154 -407.027 PRESSAVG: 857750 96.1229 38.7782 -144.514 38.7782 52.5824 -175.076 -144.514 -175.076 21.2622 GPRESSAVG: 857750 101.34 45.4665 -137.863 36.9189 54.1736 -176.376 -139.337 -160.61 13.4283 ENERGY: 857750 2897.9299 12461.0781 6533.4011 269.3512 -120986.0636 1469.1497 0.0000 0.0000 32000.5102 -65354.6433 311.6162 -65135.2013 -65122.8009 311.0371 -264.4530 -246.5092 460210.6074 56.6558 56.3140 PRESSURE: 857800 142.318 -11.4865 202.071 -11.4865 5.08413 -87.014 202.071 -87.014 -140.102 GPRESSURE: 857800 174.561 -114.745 124.485 -261.402 115.311 -122.677 163.47 26.8276 -194.866 PRESSAVG: 857800 27.551 -93.2187 21.661 -93.2187 139.927 -20.1038 21.661 -20.1038 15.479 GPRESSAVG: 857800 27.9038 -96.4231 24.3778 -99.1601 140.558 -29.5676 30.7032 -33.2288 12.2779 ENERGY: 857800 2902.2257 12421.7125 6522.7188 250.7782 -120680.8519 1353.1959 0.0000 0.0000 31817.9981 -65412.2228 309.8389 -65187.4892 -65195.5233 310.4064 2.4335 31.6686 460284.8943 60.9858 60.2464 PRESSURE: 857850 -156.183 -260.445 -315.132 -260.445 -92.1844 -218.824 -315.132 -218.824 -339.107 GPRESSURE: 857850 -89.5725 -228.629 -371.113 -325.359 -127.055 -158.641 -82.9153 -276.766 -315.438 PRESSAVG: 857850 10.9941 -89.4845 -26.5221 -89.4845 -133.227 -68.0218 -26.5221 -68.0218 -70.2022 GPRESSAVG: 857850 9.24733 -98.6554 -33.5625 -86.0394 -133.196 -68.8831 -34.9661 -63.4016 -65.5005 ENERGY: 857850 2922.1710 12504.3340 6501.4049 255.5541 -120459.7688 1123.6755 0.0000 0.0000 31778.2343 -65374.3948 309.4517 -65149.6350 -65155.7912 310.1001 -195.8247 -177.3551 460360.6302 -64.1451 -63.1496 PRESSURE: 857900 173.469 -181.479 115.209 -181.479 -144.909 -77.1959 115.209 -77.1959 -32.7567 GPRESSURE: 857900 225.365 11.6258 22.6543 -149.447 -111.25 -3.28483 -62.6674 -44.649 -38.7333 PRESSAVG: 857900 180.217 -80.1547 -24.7662 -80.1547 -281.671 -166.247 -24.7662 -166.247 83.311 GPRESSAVG: 857900 175.707 -69.1717 -22.8599 -82.3897 -278.856 -170.911 -11.635 -165.794 85.8957 ENERGY: 857900 2869.9033 12462.0294 6560.7767 280.8591 -120749.3283 1384.2126 0.0000 0.0000 31755.6083 -65435.9388 309.2314 -65214.5075 -65210.3098 309.7263 -1.3990 25.1272 459945.9264 -6.0475 -5.7512 PRESSURE: 857950 -343.076 69.5782 178.038 69.5782 -36.0716 -28.2921 178.038 -28.2921 33.9554 GPRESSURE: 857950 -252.714 56.2951 225.523 150.374 -5.03397 48.2644 167.806 -87.2617 27.7086 PRESSAVG: 857950 -154.517 76.6627 175.838 76.6627 -126.414 30.9608 175.838 30.9608 58.3642 GPRESSAVG: 857950 -148.193 61.2809 187.69 90.6709 -128.703 31.7949 167.55 24.9918 59.0235 ENERGY: 857950 2893.0575 12527.8983 6537.6405 262.6569 -120686.2690 1261.8653 0.0000 0.0000 31677.8608 -65525.2897 308.4743 -65301.2934 -65306.9335 308.8646 -115.0642 -76.6799 459056.7872 -74.1891 -72.6241 WRITING COORDINATES TO DCD FILE AT STEP 858000 WRITING COORDINATES TO RESTART FILE AT STEP 858000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 858000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 858000 -484.141 -138.889 -101.713 -138.889 -469.321 -252.194 -101.713 -252.194 -265.838 GPRESSURE: 858000 -502.138 -25.1068 -105.941 -247.074 -472.833 -299.255 -42.6251 -119.628 -149.435 PRESSAVG: 858000 -36.4063 -21.8474 37.3822 -21.8474 -61.338 -197.757 37.3822 -197.757 -15.9761 GPRESSAVG: 858000 -36.2909 -12.061 41.7635 -25.6853 -62.1835 -187.493 44.2965 -190.521 -17.3812 TIMING: 858000 CPU: 3057.75, 0.0288/step Wall: 3057.75, 0.0288/step, 1.152 hours remaining, 81786 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 858000 2949.7297 12456.5627 6556.4855 274.8973 -120592.6469 1160.9368 0.0000 0.0000 31630.5145 -65563.5203 308.0132 -65343.6988 -65337.3518 309.0615 -406.4330 -374.8021 459319.0074 -37.9068 -38.6185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 858000 PRESSURE: 858050 -181.705 242.167 356.424 242.167 -359.26 2.17893 356.424 2.17893 -148.178 GPRESSURE: 858050 -151.285 194.395 399.199 252.967 -382.804 52.7314 260.044 24.481 -62.247 PRESSAVG: 858050 -81.3645 62.7762 -11.2513 62.7762 -38.4335 -58.806 -11.2513 -58.806 82.5602 GPRESSAVG: 858050 -76.4272 58.0829 -20.945 53.6933 -42.8047 -64.1002 -18.4153 -58.7002 85.9614 ENERGY: 858050 2895.4659 12330.9690 6527.2076 267.8365 -120833.0467 1254.5017 0.0000 0.0000 31780.1286 -65776.9375 309.4701 -65553.0565 -65561.7203 309.4698 -229.7145 -198.7787 459495.5053 -12.4126 -11.0902 PRESSURE: 858100 -105.043 -105.859 218.946 -105.859 -334.532 -64.4361 218.946 -64.4361 250.664 GPRESSURE: 858100 -222.927 -124.037 234.179 2.59453 -279.849 -36.1053 273.468 -104.591 409.453 PRESSAVG: 858100 -58.026 -77.3089 225.109 -77.3089 -105.056 24.3983 225.109 24.3983 -16.4586 GPRESSAVG: 858100 -56.9344 -76.5076 231.98 -74.963 -97.0873 26.1656 233.497 12.3474 -19.1207 ENERGY: 858100 2959.9819 12286.9960 6598.1858 256.0449 -120959.8761 1382.3799 0.0000 0.0000 31563.6294 -65912.6582 307.3619 -65690.5388 -65697.2220 308.2714 -62.9706 -31.1077 458880.2560 -59.8470 -57.7142 PRESSURE: 858150 -472.921 -67.3558 47.7952 -67.3558 169.802 -274.579 47.7952 -274.579 417.789 GPRESSURE: 858150 -422.589 -134.328 36.5882 -168.838 170.057 -116.944 -124.84 -263.601 391.176 PRESSAVG: 858150 -128.226 -67.0613 6.80216 -67.0613 94.8236 -69.4471 6.80216 -69.4471 15.0268 GPRESSAVG: 858150 -125.34 -69.3409 2.96874 -70.9847 95.6788 -71.2375 -5.61157 -54.9106 14.7167 ENERGY: 858150 2936.9692 12293.4580 6526.5722 245.0563 -120946.2950 1414.4637 0.0000 0.0000 31569.2647 -65960.5108 307.4168 -65742.9301 -65732.5411 307.7948 38.2235 46.2148 458553.4432 -6.1252 -4.9815 PRESSURE: 858200 193.596 -382.264 -120.076 -382.264 2.30606 -93.9751 -120.076 -93.9751 -31.1743 GPRESSURE: 858200 143.842 -238.092 45.4227 -495.976 114.483 -140.007 67.5298 -50.5052 -24.7208 PRESSAVG: 858200 55.0026 -45.8697 -7.02175 -45.8697 151.583 30.2123 -7.02175 30.2123 14.3361 GPRESSAVG: 858200 59.0878 -42.656 -11.0232 -54.3448 154.184 34.4653 11.0598 22.9774 14.9585 ENERGY: 858200 2797.6377 12421.7105 6508.5546 268.9853 -121037.7153 1435.1795 0.0000 0.0000 31753.3881 -65852.2597 309.2097 -65632.9741 -65630.4755 308.2359 54.9091 77.8680 458967.2250 73.6406 76.0767 PRESSURE: 858250 -284.797 -98.975 -227.946 -98.975 -358.852 231.875 -227.946 231.875 -227.416 GPRESSURE: 858250 -385.69 -139.943 -248.752 -137.236 -328.617 268.758 -291.015 125.304 -94.5284 PRESSAVG: 858250 -16.1306 -77.1908 -1.07817 -77.1908 -55.4501 37.797 -1.07817 37.797 74.4094 GPRESSAVG: 858250 -24.7225 -71.0247 16.4722 -76.5583 -56.9104 36.9704 -12.0203 40.2324 81.4565 ENERGY: 858250 2874.6115 12418.2776 6533.2442 260.7091 -120493.1403 1066.1285 0.0000 0.0000 31465.1095 -65875.0598 306.4025 -65651.7528 -65663.9701 308.1805 -290.3548 -269.6119 459703.3140 0.9429 -0.0588 PRESSURE: 858300 -686.172 -55.206 175.35 -55.206 -41.0742 -281.485 175.35 -281.485 16.4624 GPRESSURE: 858300 -619.786 -19.9964 140.341 -187.278 -24.8552 -153.651 58.9775 -323.632 6.01025 PRESSAVG: 858300 -210.105 -71.503 -3.2515 -71.503 -120.227 -48.6425 -3.2515 -48.6425 -5.72463 GPRESSAVG: 858300 -216.759 -71.4387 -20.0387 -73.7548 -118.348 -44.693 -6.59125 -58.5729 -5.17016 ENERGY: 858300 2847.1543 12286.9289 6504.4174 277.7603 -120955.9896 1443.2620 0.0000 0.0000 31673.5628 -65922.9040 308.4324 -65704.9497 -65699.3358 307.2643 -236.9279 -212.8771 459789.1676 -112.0190 -113.4258 PRESSURE: 858350 173.321 -61.6942 -71.7826 -61.6942 362.904 227.017 -71.7826 227.017 383.016 GPRESSURE: 858350 318.866 -179.653 -37.1932 -178.559 321.621 192.438 -113.455 84.9778 383.18 PRESSAVG: 858350 -225.582 -28.4935 33.555 -28.4935 54.6187 -34.4435 33.555 -34.4435 -29.4936 GPRESSAVG: 858350 -219.807 -42.7417 32.8051 -16.0263 46.1215 -38.9093 36.3027 -26.4591 -31.6945 ENERGY: 858350 2889.0036 12386.1883 6497.8916 266.3435 -120897.4008 1476.5542 0.0000 0.0000 31655.1195 -65726.3001 308.2528 -65508.6693 -65501.6227 308.3739 306.4135 341.2224 459284.6641 -66.8191 -68.4598 PRESSURE: 858400 220.419 -191.431 -41.3045 -191.431 -449.959 -296.551 -41.3045 -296.551 -221.879 GPRESSURE: 858400 153.375 -85.1798 -20.3895 -245.431 -363.3 -250.559 -116.545 -267.248 -179.139 PRESSAVG: 858400 -112.364 -30.6594 -61.1516 -30.6594 -87.873 -57.5653 -61.1516 -57.5653 -32.917 GPRESSAVG: 858400 -107.666 -36.4908 -69.2713 -26.8818 -85.5086 -46.558 -70.591 -80.5871 -36.8941 ENERGY: 858400 2821.8836 12344.3894 6508.6219 260.9935 -120637.6145 1200.4938 0.0000 0.0000 31703.8200 -65797.4123 308.7271 -65577.9682 -65574.8688 308.3182 -150.4732 -129.6883 459679.8186 -77.7180 -76.6897 PRESSURE: 858450 290.77 -173.329 -75.5228 -173.329 -125.873 -47.3949 -75.5228 -47.3949 -163.823 GPRESSURE: 858450 199.207 14.0354 -80.076 -193.408 -65.0153 -48.9324 143.772 34.6122 -97.1952 PRESSAVG: 858450 -98.9024 -56.7801 9.12267 -56.7801 -407.13 -179.245 9.12267 -179.245 -60.7178 GPRESSAVG: 858450 -114.066 -40.4026 4.17299 -67.132 -405.237 -186.905 23.257 -150.53 -50.9418 ENERGY: 858450 2774.1655 12542.0077 6457.7430 274.2680 -120726.6749 1215.1197 0.0000 0.0000 31610.3054 -65853.0655 307.8164 -65628.3844 -65648.4597 308.8154 0.3581 12.3321 460005.3809 -188.9167 -190.0815 PRESSURE: 858500 39.8023 -78.3498 27.8893 -78.3498 -75.6321 -26.2676 27.8893 -26.2676 227.059 GPRESSURE: 858500 37.0371 -96.1285 -46.1386 15.1528 7.22948 119.917 40.2575 35.1828 216.423 PRESSAVG: 858500 -158.965 36.0246 48.9041 36.0246 -183.668 -1.28711 48.9041 -1.28711 -28.9049 GPRESSAVG: 858500 -158.964 41.1294 58.2436 33.6151 -182.004 -1.0173 43.9705 -16.1534 -35.0594 TIMING: 858500 CPU: 3072.23, 0.0289668/step Wall: 3072.23, 0.0289668/step, 1.15465 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: 858500 2842.6298 12357.7864 6510.8539 258.7576 -120784.4351 1252.1573 0.0000 0.0000 31771.0515 -65791.1985 309.3817 -65569.9686 -65576.2186 307.9203 63.7432 86.8965 459487.8424 -123.8458 -125.3426 PRESSURE: 858550 -427.025 91.1658 -372.23 91.1658 -145.481 -48.1233 -372.23 -48.1233 -57.0615 GPRESSURE: 858550 -379.985 56.4336 -294.476 155.9 -156.765 -80.2828 -255.581 60.4718 -40.2436 PRESSAVG: 858550 -273.894 17.327 -54.6355 17.327 -35.755 2.86898 -54.6355 2.86898 -40.8701 GPRESSAVG: 858550 -281.22 2.15553 -54.8275 20.7992 -31.1612 5.02377 -47.7443 4.99207 -40.1316 ENERGY: 858550 2860.4251 12521.5025 6533.6618 254.4025 -120753.9415 1231.3152 0.0000 0.0000 31619.9781 -65732.6562 307.9106 -65514.9358 -65509.5360 308.2531 -209.8560 -192.3311 459816.1146 -116.8398 -117.5043 PRESSURE: 858600 -288.77 121.188 123.527 121.188 -93.5141 -81.7578 123.527 -81.7578 46.8578 GPRESSURE: 858600 -246.987 34.9785 110.456 34.8888 -141.958 -17.5057 153.724 56.2751 98.8485 PRESSAVG: 858600 -184.441 -62.9113 63.6811 -62.9113 -52.2024 -58.6227 63.6811 -58.6227 -3.59663 GPRESSAVG: 858600 -184.559 -59.242 58.6919 -60.7451 -57.5167 -53.6847 58.7692 -56.3661 4.04098 ENERGY: 858600 2851.2940 12283.6943 6493.1756 256.3467 -120623.1047 1154.3759 0.0000 0.0000 31808.7571 -65775.4610 309.7489 -65556.3169 -65555.8803 308.3302 -111.8087 -96.6986 459429.2316 -80.0799 -79.3450 PRESSURE: 858650 -40.2976 269.942 526.007 269.942 -182.133 24.2035 526.007 24.2035 -152.648 GPRESSURE: 858650 -113.242 306.423 369.44 185.098 -55.6615 -28.4827 404.065 87.2354 -132.678 PRESSAVG: 858650 -45.8668 68.4295 31.3904 68.4295 -112.583 -122.579 31.3904 -122.579 64.3194 GPRESSAVG: 858650 -38.4791 73.7993 16.1071 67.3641 -116.055 -126.302 33.3035 -132.451 63.3857 ENERGY: 858650 2901.0735 12440.0727 6473.4037 285.5847 -120779.1474 1231.1665 0.0000 0.0000 31664.3153 -65783.5310 308.3424 -65565.4173 -65559.6169 308.8010 -125.0264 -100.5273 459682.0072 -31.3768 -30.3829 PRESSURE: 858700 -20.895 -109.765 55.6318 -109.765 556.408 -67.1663 55.6318 -67.1663 -137.944 GPRESSURE: 858700 -85.6961 -188.882 10.1426 -110.397 565.766 -158.442 -20.1942 -104.862 -30.9422 PRESSAVG: 858700 112.245 -42.7601 101.887 -42.7601 170.508 -48.9111 101.887 -48.9111 26.3321 GPRESSAVG: 858700 98.408 -41.6618 106.902 -34.3984 173.552 -46.5078 97.4947 -50.8707 29.4025 ENERGY: 858700 2844.7445 12484.1143 6511.5819 269.6051 -121265.6195 1646.9941 0.0000 0.0000 31876.1061 -65632.4736 310.4048 -65415.8464 -65404.7466 309.5414 132.5232 149.7093 459017.8546 103.0284 100.4542 PRESSURE: 858750 -107.972 -210.374 262.609 -210.374 158.713 -83.9489 262.609 -83.9489 145.03 GPRESSURE: 858750 23.9468 -220.778 236.817 -57.3235 147.23 -31.5949 116 -48.0891 105.94 PRESSAVG: 858750 3.77509 11.287 60.4283 11.287 52.9912 -96.7015 60.4283 -96.7015 -2.67999 GPRESSAVG: 858750 9.27768 12.1715 67.9451 8.75381 52.0943 -95.305 55.2895 -90.6647 -0.340534 ENERGY: 858750 2880.8145 12366.5085 6539.6692 275.2190 -120966.8439 1533.6723 0.0000 0.0000 31726.4441 -65644.5164 308.9474 -65423.0096 -65429.7684 309.6895 65.2573 92.3722 459093.3900 18.0288 20.3438 PRESSURE: 858800 174.804 -327 67.7317 -327 191.698 76.6116 67.7317 76.6116 252.188 GPRESSURE: 858800 100.816 -339.815 127.42 -368.287 261.595 -103.829 32.4905 -78.8995 315.5 PRESSAVG: 858800 23.9628 64.0531 31.4005 64.0531 179.584 -52.3368 31.4005 -52.3368 -40.5416 GPRESSAVG: 858800 25.164 82.0214 33.2144 60.6642 178.043 -58.4916 39.0128 -48.1442 -40.7704 ENERGY: 858800 2861.1415 12420.4671 6512.7720 276.1412 -121071.6532 1642.1620 0.0000 0.0000 31832.5908 -65526.3785 309.9810 -65306.2203 -65308.7665 309.6566 206.2300 225.9702 458828.8505 54.3350 54.1454 PRESSURE: 858850 240.033 -206.347 -164.524 -206.347 391.672 -282.182 -164.524 -282.182 175.196 GPRESSURE: 858850 298.5 -167.988 -259.332 -404.658 399.707 -281.482 -201.857 -279.553 115.907 PRESSAVG: 858850 186.134 -77.9513 -72.0442 -77.9513 -103.49 -74.5757 -72.0442 -74.5757 -33.6862 GPRESSAVG: 858850 183.587 -91.6435 -72.7543 -82.7352 -103.83 -83.2452 -79.2765 -74.0161 -34.068 ENERGY: 858850 2809.7723 12377.0119 6528.3186 271.3696 -120826.1948 1437.5681 0.0000 0.0000 31764.2308 -65637.9235 309.3153 -65420.8505 -65409.0602 309.6754 268.9672 271.3716 459324.5311 16.3190 15.2297 PRESSURE: 858900 -429.14 3.51104 91.1286 3.51104 82.8564 -194.367 91.1286 -194.367 -554.011 GPRESSURE: 858900 -312.976 115.844 97.1957 82.6758 13.2552 -185.177 48.321 -158.829 -513.657 PRESSAVG: 858900 -55.0007 -88.26 26.8843 -88.26 -1.65515 -61.0554 26.8843 -61.0554 -11.3247 GPRESSAVG: 858900 -49.3966 -79.0213 21.571 -93.2828 -8.09652 -60.607 27.8837 -55.4219 -8.9117 ENERGY: 858900 2888.7111 12340.4348 6549.9168 275.8452 -120812.8349 1297.7581 0.0000 0.0000 31861.1814 -65598.9875 310.2594 -65383.8468 -65366.6797 309.0538 -300.0982 -271.1258 459647.1072 -22.6602 -22.1349 PRESSURE: 858950 -250.493 -165.74 -207.001 -165.74 -51.1981 -82.9098 -207.001 -82.9098 50.4966 GPRESSURE: 858950 -54.855 -163.566 -130.433 -38.3044 -40.2078 -113.501 -68.1572 -108.194 -55.3704 PRESSAVG: 858950 -131.666 -30.7165 91.7965 -30.7165 20.8702 -29.1777 91.7965 -29.1777 -25.0921 GPRESSAVG: 858950 -123.469 -34.1915 92.9199 -28.7128 23.9028 -34.6863 86.288 -29.4109 -27.2853 ENERGY: 858950 2838.8073 12413.6077 6567.4242 257.0285 -120627.0799 1185.2182 0.0000 0.0000 31748.8802 -65616.1138 309.1658 -65394.8465 -65400.2050 310.0066 -83.7314 -50.1444 459439.7685 -45.2959 -42.2838 PRESSURE: 859000 -30.5347 469.296 -5.40895 469.296 -89.8318 -177.568 -5.40895 -177.568 -177.069 GPRESSURE: 859000 -109.807 365.272 -92.1817 443.735 -124.556 -238.907 -203.281 -104.746 -25.7443 PRESSAVG: 859000 1.00389 -52.5533 -148.559 -52.5533 -114.307 21.6081 -148.559 21.6081 -5.83606 GPRESSAVG: 859000 -1.07635 -62.8128 -156.548 -41.3775 -118.41 25.985 -150.742 23.0736 1.17152 TIMING: 859000 CPU: 3086.67, 0.0288626/step Wall: 3086.67, 0.0288626/step, 1.14649 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: 859000 2908.8614 12316.9816 6532.7064 255.5828 -120725.9167 1221.1668 0.0000 0.0000 31861.2960 -65629.3218 310.2605 -65408.1476 -65411.2909 309.7205 -99.1451 -86.7024 458819.9587 -39.7130 -39.4381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 859000 WRITING COORDINATES TO DCD FILE AT STEP 859000 WRITING COORDINATES TO RESTART FILE AT STEP 859000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 859000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 859050 -260.588 -87.2327 55.8754 -87.2327 -355.124 311.484 55.8754 311.484 217.788 GPRESSURE: 859050 -229.792 -0.172428 22.3602 -32.4009 -306.476 352.798 -9.42674 314.299 194.338 PRESSAVG: 859050 -1.38234 60.2051 -32.4091 60.2051 -53.2553 -5.07745 -32.4091 -5.07745 57.5954 GPRESSAVG: 859050 4.40244 73.1896 -16.6555 56.0326 -57.6443 -3.38587 -36.224 0.849697 56.5003 ENERGY: 859050 2915.6679 12377.6159 6559.5719 249.9097 -120991.7431 1458.9718 0.0000 0.0000 31910.8444 -65519.1615 310.7430 -65298.7074 -65300.5550 310.3358 -132.6410 -113.9768 458605.0304 0.9859 1.0861 PRESSURE: 859100 411.786 125.012 217.373 125.012 277.211 104.539 217.373 104.539 -65.6116 GPRESSURE: 859100 414.343 175.809 234.449 -54.7062 339.102 131.279 52.5471 6.58315 -26.2116 PRESSAVG: 859100 70.9573 52.5612 64.4701 52.5612 186.433 78.3523 64.4701 78.3523 -25.628 GPRESSAVG: 859100 74.9991 50.2049 66.2265 52.6784 184.111 72.5093 66.2022 67.9611 -28.8893 ENERGY: 859100 2812.6968 12444.6920 6505.9918 255.0413 -120776.2516 1454.5170 0.0000 0.0000 31711.5484 -65591.7644 308.8023 -65372.4928 -65368.5222 310.1004 207.7953 242.4111 459178.2325 77.2542 76.7402 PRESSURE: 859150 277.633 -325.14 -21.3781 -325.14 -56.1299 82.99 -21.3781 82.99 -280.855 GPRESSURE: 859150 251.776 -376.213 -54.1876 -205.101 23.9926 128.058 73.9966 182.038 -212.671 PRESSAVG: 859150 -97.9207 21.6354 153.699 21.6354 -170.274 -126.453 153.699 -126.453 -6.52917 GPRESSAVG: 859150 -110.125 19.1095 153.003 10.1655 -163.524 -115.995 154.643 -130.009 -6.9931 ENERGY: 859150 2876.6985 12391.5748 6506.5298 251.3035 -120690.9706 1396.6671 0.0000 0.0000 31597.5587 -65670.6381 307.6923 -65450.4679 -65448.6457 309.1019 -19.7839 21.0327 459718.7437 -91.5746 -93.5475 PRESSURE: 859200 -214.977 160.73 421.037 160.73 103.071 430.119 421.037 430.119 40.6894 GPRESSURE: 859200 -224.562 90.2501 427.206 223.694 212.728 399.344 293.197 322.448 -6.39601 PRESSAVG: 859200 -56.7941 -86.0141 -115.849 -86.0141 5.42186 27.6239 -115.849 27.6239 55.3904 GPRESSAVG: 859200 -59.7323 -93.2592 -122.868 -68.1976 7.87939 22.9905 -116.424 29.3644 54.2336 ENERGY: 859200 2884.7269 12372.3613 6596.2903 252.8749 -120859.9110 1338.2380 0.0000 0.0000 31780.8275 -65634.5919 309.4769 -65418.4096 -65402.9831 309.2950 -23.7391 -6.0768 459098.5634 1.3394 0.7935 PRESSURE: 859250 -106.991 2.84809 302.757 2.84809 79.2714 264.185 302.757 264.185 -143.136 GPRESSURE: 859250 10.924 117.705 160.459 -143.815 48.6882 321.227 225.193 145.303 -174.564 PRESSAVG: 859250 -86.3949 -7.39144 4.59676 -7.39144 -186.154 123.707 4.59676 123.707 -123.522 GPRESSAVG: 859250 -87.7664 2.46292 3.86231 -26.7263 -188.508 119.715 13.0507 116.848 -123.253 ENERGY: 859250 2835.9815 12464.5547 6568.3596 246.2300 -120867.7669 1251.2745 0.0000 0.0000 31897.0517 -65604.3150 310.6087 -65387.5357 -65375.4511 309.5320 -56.9517 -38.3172 458828.2179 -132.0234 -133.1760 PRESSURE: 859300 329.331 380.073 286.727 380.073 15.3314 149.19 286.727 149.19 329.2 GPRESSURE: 859300 247.721 514.171 368.272 212.364 121.077 168.559 174.463 232.846 348.426 PRESSAVG: 859300 69.0203 -24.1559 190.716 -24.1559 124.597 -37.8641 190.716 -37.8641 121.705 GPRESSAVG: 859300 75.0234 -33.3055 185.829 -9.71075 120.579 -28.7485 196.614 -43.8539 122.323 ENERGY: 859300 2768.3133 12343.9480 6577.2990 276.7641 -120943.8731 1381.2021 0.0000 0.0000 31940.9505 -65655.3962 311.0362 -65437.6635 -65429.5127 310.1945 224.6206 239.0745 458668.9406 105.1072 105.9751 PRESSURE: 859350 -149.63 -168.336 -177.342 -168.336 -405.309 -170.809 -177.342 -170.809 -178.978 GPRESSURE: 859350 -43.1667 -158.379 -153.912 -318.895 -458.415 -170.769 -170.014 -150.929 -146.966 PRESSAVG: 859350 -65.6839 -41.8114 43.5727 -41.8114 -142.717 -45.3868 43.5727 -45.3868 -58.8655 GPRESSAVG: 859350 -70.1213 -35.1558 56.3097 -49.9862 -138.559 -58.1856 24.1159 -34.4089 -58.632 ENERGY: 859350 2860.6538 12315.4900 6507.0874 261.3246 -120717.2875 1065.4021 0.0000 0.0000 32032.6093 -65674.7204 311.9288 -65454.9975 -65451.6633 310.6459 -244.6393 -216.1826 458551.1950 -89.0887 -89.1042 PRESSURE: 859400 289.113 256.976 177.677 256.976 142.98 -112.577 177.677 -112.577 413.967 GPRESSURE: 859400 324.114 140.832 178.128 246.186 233.963 -196.704 215.36 35.7224 310.579 PRESSAVG: 859400 -27.7602 21.3971 43.9633 21.3971 -122.423 -91.5026 43.9633 -91.5026 161.487 GPRESSAVG: 859400 -19.111 18.7542 31.6471 28.8773 -124.268 -98.4376 54.1299 -81.3245 155.049 ENERGY: 859400 2936.2260 12306.7305 6525.2181 264.4080 -120823.9364 1340.8585 0.0000 0.0000 31674.8817 -65775.6135 308.4453 -65552.5346 -65558.8999 309.6024 282.0202 289.5519 457994.3473 3.7677 3.8900 PRESSURE: 859450 309.134 33.8437 -140.297 33.8437 112.135 132.473 -140.297 132.473 159.621 GPRESSURE: 859450 218.875 144.392 -261.58 27.9748 178.174 249.335 -121.365 24.1453 314.628 PRESSAVG: 859450 84.8327 116.018 -131.534 116.018 -65.9269 -48.2136 -131.534 -48.2136 37.9514 GPRESSAVG: 859450 81.2206 128.861 -119.609 108.514 -61.1997 -27.8111 -125.484 -65.5846 36.1456 ENERGY: 859450 2827.2255 12428.0894 6533.6108 249.6928 -121135.7191 1436.4182 0.0000 0.0000 31745.7257 -65914.9567 309.1351 -65692.0494 -65698.8920 309.0839 193.6299 237.2256 457580.2744 18.9524 18.7221 PRESSURE: 859500 -181.978 -455.176 -86.1997 -455.176 238.044 178.031 -86.1997 178.031 -365.877 GPRESSURE: 859500 -73.5081 -482.222 -83.2257 -389.202 155.946 105.643 -14.5977 72.8969 -279.162 PRESSAVG: 859500 218.613 -58.8341 58.5976 -58.8341 174.013 -70.6656 58.5976 -70.6656 18.7823 GPRESSAVG: 859500 219.534 -65.1212 52.7964 -42.1608 170.016 -78.7231 46.1779 -66.8861 24.5073 TIMING: 859500 CPU: 3101.14, 0.028944/step Wall: 3101.14, 0.028944/step, 1.1457 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: 859500 2829.0385 12409.9735 6533.1938 255.2417 -121230.7868 1595.3488 0.0000 0.0000 31678.5829 -65929.4075 308.4813 -65705.5799 -65713.8986 310.1993 -103.2700 -65.5748 457839.7950 137.1361 138.0191 PRESSURE: 859550 678.656 102.937 154.145 102.937 -263.837 -180.762 154.145 -180.762 575.655 GPRESSURE: 859550 519.026 43.1145 31.2738 128.471 -90.2601 -95.2837 259.029 -269.81 623.035 PRESSAVG: 859550 56.6813 -31.9081 33.6287 -31.9081 52.114 -1.99063 33.6287 -1.99063 19.566 GPRESSAVG: 859550 52.5313 -19.2616 36.5816 -44.6165 51.9226 4.22409 29.8668 -2.46694 17.5878 ENERGY: 859550 2904.5861 12379.0449 6608.3263 280.2182 -121535.0528 1834.4496 0.0000 0.0000 31614.9962 -65913.4316 307.8621 -65687.0048 -65707.6370 308.9066 330.1579 350.6003 458006.6175 42.7871 40.6806 PRESSURE: 859600 -138.477 -80.0417 356.627 -80.0417 306.19 85.6936 356.627 85.6936 -524.069 GPRESSURE: 859600 -128.919 41.6423 206.318 -122.722 347.114 86.9801 405.959 43.5408 -503.483 PRESSAVG: 859600 -26.8226 -30.1226 -27.5845 -30.1226 6.21827 -60.0045 -27.5845 -60.0045 -41.374 GPRESSAVG: 859600 -27.4706 -44.3043 -31.444 -21.3831 6.28052 -58.4732 -23.122 -55.8116 -39.5906 ENERGY: 859600 2844.8883 12420.8920 6538.6536 271.0467 -120880.1107 1177.9254 0.0000 0.0000 31748.7198 -65877.9849 309.1643 -65655.3972 -65661.4719 309.4554 -118.7855 -95.0961 459993.2306 -20.6595 -20.2602 PRESSURE: 859650 -337.54 157.558 -281.836 157.558 71.1491 -69.2575 -281.836 -69.2575 54.5031 GPRESSURE: 859650 -317.372 48.8131 -259.277 123.524 118.361 -91.4838 -25.3257 -56.3141 13.5427 PRESSAVG: 859650 -53.6622 -93.5888 -1.14511 -93.5888 56.8412 -3.46623 -1.14511 -3.46623 12.5476 GPRESSAVG: 859650 -61.7973 -89.6387 4.07733 -88.6441 60.4667 -13.8519 -11.2275 2.18037 18.4409 ENERGY: 859650 2902.9693 12477.1077 6486.0926 252.7025 -121208.6241 1485.6224 0.0000 0.0000 31618.6010 -65985.5286 307.8972 -65768.5825 -65751.3223 307.8647 -70.6293 -61.8228 459076.9757 5.2422 5.7034 PRESSURE: 859700 234.624 143.397 -236.104 143.397 439.467 266.386 -236.104 266.386 112.163 GPRESSURE: 859700 293.793 242.638 -341.608 138.607 339.057 229.075 -261.451 386.925 223.963 PRESSAVG: 859700 4.79842 73.5098 9.29277 73.5098 32.3823 89.2361 9.29277 89.2361 -7.16137 GPRESSAVG: 859700 2.04195 77.646 -4.91096 65.8645 27.6655 91.5068 6.05341 87.3848 -3.31183 ENERGY: 859700 2896.2983 12435.4488 6501.0082 274.1393 -121133.6112 1355.9267 0.0000 0.0000 31740.1064 -65930.6834 309.0804 -65710.4851 -65710.2475 308.3727 262.0848 285.6043 458525.6964 10.0065 8.7985 PRESSURE: 859750 -52.993 -130.092 53.9981 -130.092 -106.822 347.028 53.9981 347.028 429.04 GPRESSURE: 859750 120.996 -130.875 20.0824 -55.0505 -62.644 365.906 59.6161 311.521 318.81 PRESSAVG: 859750 97.2192 -48.5272 -11.1721 -48.5272 173.969 89.5425 -11.1721 89.5425 23.6937 GPRESSAVG: 859750 104.713 -55.8826 -17.3191 -45.5061 173.063 91.908 -6.04253 92.5131 16.5155 ENERGY: 859750 2881.2108 12393.8105 6511.3379 261.2390 -121223.8008 1399.7198 0.0000 0.0000 31839.6021 -65936.8808 310.0493 -65716.2541 -65717.8950 308.9971 89.7415 125.7207 457806.6488 98.2940 98.0975 PRESSURE: 859800 66.3201 278.904 -37.5136 278.904 -475.653 185.202 -37.5136 185.202 76.1714 GPRESSURE: 859800 102.356 336.629 -17.9648 164.312 -459.337 204.521 -100.439 57.0307 42.079 PRESSAVG: 859800 121.13 56.2245 -91.857 56.2245 -24.5686 71.9771 -91.857 71.9771 -14.5837 GPRESSAVG: 859800 120.546 53.7879 -75.729 49.1901 -22.2119 75.3658 -98.8908 66.851 -12.9194 ENERGY: 859800 2861.9649 12388.1341 6504.0317 285.0925 -121058.6447 1353.2474 0.0000 0.0000 31738.6515 -65927.5226 309.0662 -65706.5562 -65709.3665 308.8049 -111.0538 -104.9672 458194.2713 27.3259 28.4715 PRESSURE: 859850 211.48 101.014 145.745 101.014 -284.189 210.479 145.745 210.479 51.4524 GPRESSURE: 859850 283.397 105.091 199.134 89.4561 -264.973 312.966 122.991 182.666 32.6193 PRESSAVG: 859850 -37.9752 -14.6244 -69.1744 -14.6244 -44.4736 -51.9988 -69.1744 -51.9988 -15.7504 GPRESSAVG: 859850 -40.9418 -14.33 -77.8685 -3.32381 -53.2839 -51.6637 -47.4408 -40.5256 -7.15891 ENERGY: 859850 2902.7396 12296.6261 6533.1569 264.1047 -120840.6153 1177.7271 0.0000 0.0000 31671.8204 -65994.4406 308.4154 -65770.0721 -65784.7234 308.0929 -7.0855 17.0144 459650.6122 -32.7331 -33.7949 PRESSURE: 859900 522.279 -239.969 -3.97284 -239.969 534.164 72.9077 -3.97284 72.9077 265.596 GPRESSURE: 859900 571.552 -146.561 6.58891 -268.114 574.038 12.7376 -111.61 46.134 254.36 PRESSAVG: 859900 159.969 -65.9746 195.12 -65.9746 48.8688 -19.9406 195.12 -19.9406 42.7774 GPRESSAVG: 859900 163.316 -69.2999 203.486 -59.9825 52.9327 -28.6142 177.014 -17.5465 43.8971 ENERGY: 859900 2842.7344 12379.8605 6530.6930 260.1785 -121339.7220 1714.2564 0.0000 0.0000 31725.1924 -65886.8067 308.9352 -65671.8043 -65652.3803 308.4440 440.6794 466.6501 458556.3588 83.8717 86.7152 PRESSURE: 859950 382.408 203.715 -69.4977 203.715 -83.5305 -154.112 -69.4977 -154.112 -306.656 GPRESSURE: 859950 355.753 195.115 -18.5763 206.484 -118.986 -227.454 -100.783 -66.4531 -202.929 PRESSAVG: 859950 200.32 52.3252 61.8845 52.3252 66.3151 -103.628 61.8845 -103.628 -81.912 GPRESSAVG: 859950 202.953 53.1472 46.1173 50.5756 64.2902 -93.4105 68.096 -114.13 -79.9728 ENERGY: 859950 2867.7943 12329.8195 6518.5020 272.9962 -121038.0963 1503.4076 0.0000 0.0000 31810.6466 -65734.9300 309.7673 -65515.4673 -65512.8393 308.8254 -2.5930 11.2794 459184.8436 61.5743 62.4236 WRITING COORDINATES TO DCD FILE AT STEP 860000 WRITING COORDINATES TO RESTART FILE AT STEP 860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 860000 110.042 -25.6338 174.23 -25.6338 -273.595 56.0848 174.23 56.0848 322.268 GPRESSURE: 860000 191.559 10.8615 144.845 -139.119 -250.516 -70.2914 118.595 93.7591 311.985 PRESSAVG: 860000 -47.8464 -25.8707 32.6964 -25.8707 -12.083 -20.3368 32.6964 -20.3368 26.5243 GPRESSAVG: 860000 -53.72 -29.5764 35.636 -28.4197 -16.0716 -37.4449 42.6589 -11.8985 31.304 TIMING: 860000 CPU: 3115.61, 0.028946/step Wall: 3115.61, 0.028946/step, 1.14176 hours remaining, 81806 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860000 2847.1515 12351.8099 6521.9940 263.6077 -120731.9443 1260.9068 0.0000 0.0000 31898.5860 -65587.8885 310.6237 -65363.5948 -65374.4552 309.9568 52.9046 84.3426 459653.2813 -11.1351 -12.8292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 860000 PRESSURE: 860050 66.5374 -278.984 -4.41338 -278.984 -176.926 -161.831 -4.41338 -161.831 -450.052 GPRESSURE: 860050 -14.4789 -223.774 -47.2899 -161.393 -115.553 17.8969 12.8193 -184.546 -358.547 PRESSAVG: 860050 -38.0318 -36.9649 -16.3362 -36.9649 -121.3 40.3782 -16.3362 40.3782 15.5916 GPRESSAVG: 860050 -36.0435 -39.0315 -12.2289 -21.6125 -122.131 43.1368 -14.1057 51.9267 12.5795 ENERGY: 860050 2952.2116 12437.4030 6579.1965 252.1459 -121107.4885 1610.8761 0.0000 0.0000 31794.1857 -65481.4697 309.6070 -65258.7229 -65262.3852 310.0578 -186.8135 -162.8595 460153.1950 -47.9132 -48.5316 PRESSURE: 860100 -479.541 37.5064 225.965 37.5064 -60.4611 303.635 225.965 303.635 70.5153 GPRESSURE: 860100 -266.883 -65.8208 189.124 62.9563 -128.267 213.791 216.72 198.196 -59.2737 PRESSAVG: 860100 61.9825 -41.6377 -15.7277 -41.6377 87.0037 -73.9183 -15.7277 -73.9183 35.1403 GPRESSAVG: 860100 59.3482 -40.208 -14.4833 -52.9878 83.7245 -69.9833 -13.3367 -86.6162 34.0942 ENERGY: 860100 2828.2436 12602.2265 6532.8430 242.0094 -120965.0055 1398.7199 0.0000 0.0000 31978.5833 -65382.3798 311.4027 -65161.6904 -65160.3475 310.4620 -156.4955 -151.4746 459908.7034 61.3755 59.0556 PRESSURE: 860150 278.597 -156.376 -91.0364 -156.376 -168.596 -141.158 -91.0364 -141.158 131.32 GPRESSURE: 860150 333.361 -108.362 -153.615 -139.035 -162.579 -10.9573 -160.612 -231.913 111.01 PRESSAVG: 860150 117.089 -58.9791 9.70865 -58.9791 -149.925 67.3079 9.70865 67.3079 6.58397 GPRESSAVG: 860150 117.008 -64.5147 13.4416 -55.1538 -154.649 69.4367 4.60763 67.4193 2.5802 ENERGY: 860150 2906.1240 12393.4143 6509.8484 271.6624 -121070.0519 1487.1601 0.0000 0.0000 32112.8698 -65388.9729 312.7103 -65167.8113 -65164.3375 310.4337 80.4403 93.9306 459352.8999 -8.7504 -11.6871 PRESSURE: 860200 48.1398 136.214 -116.55 136.214 -217.736 -420.398 -116.55 -420.398 19.0715 GPRESSURE: 860200 44.6486 226.299 -103.89 99.0378 -114.833 -356.679 -180.806 -349.28 9.41224 PRESSAVG: 860200 21.7538 -50.4653 -129.564 -50.4653 -76.0244 -107.759 -129.564 -107.759 115.715 GPRESSAVG: 860200 20.4081 -46.3735 -121.884 -59.9406 -71.5471 -111.453 -132.7 -111.331 116.406 ENERGY: 860200 2879.8157 12458.7201 6597.8509 265.2566 -120630.5633 1190.2817 0.0000 0.0000 31796.3067 -65442.3316 309.6277 -65220.5577 -65217.9054 310.8540 -50.1749 -20.2573 459279.2406 20.4813 21.7558 PRESSURE: 860250 399.589 77.5686 -158.799 77.5686 152.89 466.891 -158.799 466.891 -160.322 GPRESSURE: 860250 390.785 67.0666 -174.01 135.639 180.321 202.117 -282.262 336.375 -60.5361 PRESSAVG: 860250 58.7167 38.293 -23.0694 38.293 -163.852 -23.2738 -23.0694 -23.2738 -21.3435 GPRESSAVG: 860250 51.2634 34.3837 -16.4618 30.244 -163.424 -21.9824 -18.3735 -26.4513 -15.5531 ENERGY: 860250 2975.9027 12364.0447 6599.3846 272.6469 -120954.5115 1634.5730 0.0000 0.0000 31705.6264 -65402.3333 308.7446 -65181.9844 -65178.6523 310.5052 130.7189 170.1900 459401.4452 -42.1594 -42.5713 PRESSURE: 860300 -171.702 -129.983 480.245 -129.983 -355.218 217.55 480.245 217.55 688.294 GPRESSURE: 860300 -88.1435 -114.66 251.203 -42.9653 -343.973 192.209 494.894 220.107 639.775 PRESSAVG: 860300 -28.1051 28.786 94.2586 28.786 18.549 -38.9797 94.2586 -38.9797 74.2578 GPRESSAVG: 860300 -24.1921 29.6933 80.4601 39.4628 21.0651 -56.4805 94.8522 -33.0024 74.7 ENERGY: 860300 2912.8364 12497.8943 6560.9137 266.4682 -120702.9778 1371.0587 0.0000 0.0000 31880.0598 -65213.7467 310.4433 -64992.3690 -64996.4678 311.2110 53.7911 69.2193 459295.7465 21.5672 23.8577 PRESSURE: 860350 2.55108 17.7013 -39.7487 17.7013 193.552 322.975 -39.7487 322.975 347.418 GPRESSURE: 860350 -183.837 29.0919 6.22837 70.4732 328.3 479.162 30.3796 163.801 430.378 PRESSAVG: 860350 29.7098 25.8192 15.2142 25.8192 -23.5767 129.091 15.2142 129.091 182.756 GPRESSAVG: 860350 33.2639 29.4393 29.2716 23.5489 -14.95 138.95 6.36701 125.584 179.457 ENERGY: 860350 2819.1651 12556.2828 6527.7309 253.4276 -120901.6600 1567.7016 0.0000 0.0000 32013.1858 -65164.1662 311.7396 -64943.9514 -64942.2644 311.3875 181.1739 191.6137 459000.9040 62.9630 65.9236 LDB: TIME 3133.93 LOAD: AVG 2.65882 MAX 2.78511 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.808868 LDB: TIME 3133.93 LOAD: AVG 2.65882 MAX 2.71094 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.808868 PRESSURE: 860400 69.1394 -85.4856 -79.1349 -85.4856 -161.981 126.572 -79.1349 126.572 59.0998 GPRESSURE: 860400 88.0348 0.358743 -73.0135 -128.628 -139.907 -84.2336 -133.16 35.0946 79.0971 PRESSAVG: 860400 61.3201 -0.423123 -50.5928 -0.423123 204.599 50.7335 -50.5928 50.7335 54.034 GPRESSAVG: 860400 50.7282 -6.73367 -61.1195 -3.52661 210.387 40.6713 -30.8547 55.7515 52.5382 ENERGY: 860400 2893.2063 12403.6056 6534.2410 270.2174 -120991.9275 1555.4330 0.0000 0.0000 32062.6529 -65272.5713 312.2213 -65052.4856 -65046.6660 311.7182 -11.2472 9.0749 458827.9433 106.6510 104.5511 PRESSURE: 860450 -141.383 -215.679 -67.3653 -215.679 64.8872 7.21431 -67.3653 7.21431 340.337 GPRESSURE: 860450 40.5115 -203.067 -146.364 -109.623 46.7899 -132.291 36.3783 83.9046 299.679 PRESSAVG: 860450 -55.3586 25.214 -79.0697 25.214 -17.5969 -76.4664 -79.0697 -76.4664 114.82 GPRESSAVG: 860450 -46.3993 30.6139 -83.8134 29.2102 -28.3333 -67.3435 -78.0476 -89.1654 118.73 ENERGY: 860450 2859.3741 12389.1913 6550.6396 283.7596 -120585.2812 1215.0857 0.0000 0.0000 31905.9945 -65381.2364 310.6958 -65161.4916 -65151.9749 311.4584 87.9471 128.9933 458657.5861 13.9548 14.6658 PRESSURE: 860500 -219.906 -108.924 -90.9596 -108.924 177.226 -118.303 -90.9596 -118.303 95.8874 GPRESSURE: 860500 -182.929 -93.309 49.9338 -116.656 263.309 -26.3305 -32.7527 -33.3423 57.7995 PRESSAVG: 860500 132.86 80.3502 -76.5821 80.3502 141.649 -51.4641 -76.5821 -51.4641 75.2372 GPRESSAVG: 860500 132.78 78.293 -72.0279 84.9674 147.756 -46.48 -72.4483 -33.5813 72.5444 TIMING: 860500 CPU: 3130.07, 0.0289276/step Wall: 3130.07, 0.0289276/step, 1.13701 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: 860500 2858.6739 12503.1882 6547.6573 269.5766 -120846.5366 1402.1785 0.0000 0.0000 31936.8708 -65328.3913 310.9965 -65109.2992 -65100.7782 310.5767 17.7358 46.0597 458351.3047 116.5818 117.6934 PRESSURE: 860550 -301.844 160.9 -83.4371 160.9 -28.7284 179.159 -83.4371 179.159 81.8833 GPRESSURE: 860550 -355.557 191.132 -68.9498 -21.5355 -142.948 29.5139 -157.553 226.496 298.893 PRESSAVG: 860550 16.9535 23.8204 25.061 23.8204 35.3276 210.289 25.061 210.289 19.8672 GPRESSAVG: 860550 20.6694 15.982 38.2695 10.235 26.0566 200.663 22.5214 212.303 23.284 ENERGY: 860550 2836.3509 12377.9517 6510.0967 254.6625 -120512.7068 1128.4115 0.0000 0.0000 32052.6400 -65352.5935 312.1238 -65133.5745 -65124.8369 311.1309 -82.8965 -66.5374 458228.7447 24.0494 23.3367 PRESSURE: 860600 135.728 -129.953 239.685 -129.953 -334.839 -8.01761 239.685 -8.01761 -61.075 GPRESSURE: 860600 169.367 -103.976 285.333 -143.49 -285.148 26.2883 194.484 242.15 -19.7364 PRESSAVG: 860600 117.093 25.7869 68.8061 25.7869 90.0863 -6.79317 68.8061 -6.79317 53.9314 GPRESSAVG: 860600 111.592 29.4694 61.6947 49.8067 96.2224 4.61242 71.6904 -4.65357 51.4778 ENERGY: 860600 2857.0427 12341.2485 6572.6967 271.1444 -120645.3487 1431.3939 0.0000 0.0000 31780.0862 -65391.7364 309.4697 -65168.2293 -65175.5344 310.7177 -86.7285 -45.1726 458593.3069 87.0369 86.4308 PRESSURE: 860650 70.9433 112.621 -153.803 112.621 171.633 -27.8142 -153.803 -27.8142 -124.173 GPRESSURE: 860650 112.144 43.0094 -129.112 -64.1687 158.517 -175.419 -169.512 -61.8831 -89.5076 PRESSAVG: 860650 -72.6811 72.5693 -33.6512 72.5693 54.5086 8.78187 -33.6512 8.78187 32.607 GPRESSAVG: 860650 -62.116 64.0191 -25.8035 70.4366 60.7592 -1.22415 -41.6651 9.98054 23.2347 ENERGY: 860650 2872.6332 12364.2798 6510.9809 244.3323 -120551.8186 1357.6857 0.0000 0.0000 31892.0927 -65309.8140 310.5604 -65090.5978 -65079.8537 310.1566 39.4676 60.3842 459285.9807 4.8115 7.2926 PRESSURE: 860700 -428.256 8.95252 -185.996 8.95252 18.2627 -130.508 -185.996 -130.508 60.1132 GPRESSURE: 860700 -398.482 -17.0418 -207.685 29.261 92.1877 -11.0263 -226.086 -131.284 57.8757 PRESSAVG: 860700 -27.8422 79.9029 -78.2353 79.9029 -63.0336 -3.52581 -78.2353 -3.52581 -30.5354 GPRESSAVG: 860700 -30.86 93.2247 -79.6301 79.0132 -64.9553 -0.612507 -78.0895 -14.2265 -17.8969 ENERGY: 860700 2909.4897 12445.5096 6526.2717 278.3170 -120368.4535 1028.3363 0.0000 0.0000 31857.6908 -65322.8385 310.2254 -65099.8922 -65107.0592 311.5400 -116.6267 -82.8063 459061.8185 -40.4704 -37.9041 PRESSURE: 860750 11.3289 190.671 -183.946 190.671 362.115 104.816 -183.946 104.816 -287.676 GPRESSURE: 860750 -8.13402 78.8651 -187.149 -0.672697 411.819 80.2276 -35.4171 196.93 -190.705 PRESSAVG: 860750 -32.974 -64.5189 -13.9883 -64.5189 100.235 -36.3324 -13.9883 -36.3324 -41.604 GPRESSAVG: 860750 -29.9644 -56.2036 -18.2899 -66.0675 105.088 -31.8497 -18.2834 -38.6683 -42.3996 ENERGY: 860750 2903.7804 12299.7625 6492.4015 275.8758 -120589.0639 1239.6651 0.0000 0.0000 32049.8458 -65327.7328 312.0966 -65108.2383 -65104.9548 311.2056 28.5893 70.9936 458470.6665 8.5525 10.9080 PRESSURE: 860800 27.2482 -4.09763 103.892 -4.09763 60.4467 335.567 103.892 335.567 -191.952 GPRESSURE: 860800 97.3361 -8.73413 62.4381 -48.0698 9.06418 289.659 25.378 201.513 -207.056 PRESSAVG: 860800 118.759 76.6055 31.1213 76.6055 8.3338 37.1766 31.1213 37.1766 44.2573 GPRESSAVG: 860800 114.079 65.8577 34.7617 81.4556 8.73029 29.1984 43.5353 30.3647 46.2737 ENERGY: 860800 2820.4969 12377.5509 6568.4399 254.9822 -120594.4244 1292.7247 0.0000 0.0000 31951.9391 -65328.2908 311.1432 -65108.3854 -65103.1091 310.0589 -34.7524 -33.5518 458445.9713 57.1167 56.3610 PRESSURE: 860850 175.159 205.832 -45.0541 205.832 40.4724 -401.313 -45.0541 -401.313 -774.026 GPRESSURE: 860850 198.748 222.692 -2.74625 276.86 162.572 -323.629 -105.775 -356.58 -825.223 PRESSAVG: 860850 204.401 48.4141 -41.5276 48.4141 254.157 43.9812 -41.5276 43.9812 -25.8464 GPRESSAVG: 860850 214.572 51.7961 -42.2671 44.6355 255.047 55.1739 -45.5473 43.0839 -35.5278 ENERGY: 860850 2832.4336 12396.0099 6469.9849 242.1823 -120393.4564 1176.8785 0.0000 0.0000 31921.8604 -65354.1067 310.8503 -65134.3434 -65124.5393 309.6609 -186.1315 -154.6344 459191.8224 144.2373 144.6970 PRESSURE: 860900 428.831 118.604 -139.011 118.604 406.315 144.605 -139.011 144.605 628.032 GPRESSURE: 860900 401.695 53.8069 -117.498 96.6388 430.677 104.552 -42.1709 326.696 671.021 PRESSAVG: 860900 265.985 -22.4743 -17.8921 -22.4743 144.68 -3.32191 -17.8921 -3.32191 72.4014 GPRESSAVG: 860900 256.88 -27.26 -17.6082 -22.7633 148.187 -5.48036 -15.8074 4.67792 82.42 ENERGY: 860900 2812.0633 12432.5118 6530.0300 268.5105 -120886.8876 1628.9425 0.0000 0.0000 31844.3019 -65370.5276 310.0950 -65150.9352 -65140.3338 311.5296 487.7261 501.1307 457949.4799 161.0220 162.4958 PRESSURE: 860950 -7.79966 54.3787 321.377 54.3787 -428.383 -76.1881 321.377 -76.1881 114.432 GPRESSURE: 860950 68.2895 38.3947 400.013 132.734 -366.038 -110.601 193.095 -81.6764 49.038 PRESSAVG: 860950 159.183 99.9079 -4.05521 99.9079 44.5042 -48.5821 -4.05521 -48.5821 -11.6568 GPRESSAVG: 860950 163.819 103.698 -6.38494 100.49 33.849 -51.8234 -5.92756 -52.3479 -14.9648 ENERGY: 860950 2903.2545 12476.3849 6602.0473 260.3956 -120626.9145 1291.9998 0.0000 0.0000 31778.3156 -65314.5169 309.4525 -65091.8659 -65093.9019 311.2392 -107.2502 -82.9033 458852.4565 64.0102 60.9010 WRITING COORDINATES TO DCD FILE AT STEP 861000 WRITING COORDINATES TO RESTART FILE AT STEP 861000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 861000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 861000 -135.981 13.1372 -171.946 13.1372 259.396 135.805 -171.946 135.805 202.484 GPRESSURE: 861000 -149.316 -88.4377 -188.137 83.226 257.755 131.809 -55.5414 46.0675 277.339 PRESSAVG: 861000 120.949 27.7743 -29.6218 27.7743 -11.743 -71.285 -29.6218 -71.285 117.352 GPRESSAVG: 861000 117.839 38.3106 -34.0144 27.841 -6.37597 -77.6188 -36.3526 -65.7633 112.526 TIMING: 861000 CPU: 3144.42, 0.0286887/step Wall: 3144.42, 0.0286887/step, 1.12364 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: 861000 2853.4067 12426.8390 6531.5024 266.5259 -120841.6946 1502.7356 0.0000 0.0000 31972.2476 -65288.4373 311.3410 -65067.7599 -65063.1671 311.0889 108.6330 128.5926 458756.9782 75.5194 74.6631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 861000 PRESSURE: 861050 258.691 -63.7001 -341.208 -63.7001 -2.2433 69.8714 -341.208 69.8714 -490.907 GPRESSURE: 861050 309.966 -40.6706 -174.974 -81.3917 -9.41213 69.3892 -409.926 -12.7099 -406.628 PRESSAVG: 861050 132.456 64.3248 -96.8871 64.3248 145.291 -64.4441 -96.8871 -64.4441 -22.9665 GPRESSAVG: 861050 132.755 58.1425 -95.6717 67.2771 141.669 -59.3816 -95.1292 -64.122 -21.3081 ENERGY: 861050 2974.5192 12423.6761 6518.9012 236.8313 -120726.0454 1350.5810 0.0000 0.0000 31882.2420 -65339.2946 310.4645 -65120.8955 -65107.4681 310.5758 -78.1530 -35.3580 459514.1720 84.9266 84.3721 PRESSURE: 861100 90.9553 -12.2984 -327.219 -12.2984 362.293 -141.294 -327.219 -141.294 511.928 GPRESSURE: 861100 165.434 -108.158 -184.475 -2.7937 464.992 -37.705 -189.409 -62.9861 352.237 PRESSAVG: 861100 121.614 29.1419 -43.4324 29.1419 142.837 -111.456 -43.4324 -111.456 29.082 GPRESSAVG: 861100 127.551 31.8002 -31.935 27.0951 142.888 -103.151 -48.6215 -116.931 22.4618 ENERGY: 861100 2872.8911 12402.5310 6533.3629 265.9451 -120742.9138 1343.7583 0.0000 0.0000 32023.6364 -65300.7891 311.8414 -65080.1935 -65073.7497 310.5090 321.7256 327.5544 459182.8197 97.8442 97.6335 PRESSURE: 861150 93.4452 -22.6938 91.8536 -22.6938 131.29 -107.724 91.8536 -107.724 590.302 GPRESSURE: 861150 153.691 25.4437 36.8228 -10.3239 94.4952 34.3984 55.8492 -110.354 604.336 PRESSAVG: 861150 194.746 36.5017 -39.3229 36.5017 107.497 -52.8785 -39.3229 -52.8785 69.5134 GPRESSAVG: 861150 196.672 26.209 -46.3305 39.0071 103.109 -60.639 -30.4664 -61.1103 79.4238 ENERGY: 861150 2885.5159 12418.9406 6551.5592 275.6676 -121086.5548 1595.8419 0.0000 0.0000 31940.8452 -65418.1845 311.0352 -65194.7808 -65199.3343 311.2888 271.6793 284.1740 459603.3413 123.9188 126.4016 PRESSURE: 861200 -220.703 40.4254 182.791 40.4254 -50.5318 -425.863 182.791 -425.863 -594.682 GPRESSURE: 861200 -127.271 -163.676 152.734 63.896 -134.894 -436.756 76.3388 -334.161 -514.863 PRESSAVG: 861200 94.2224 -59.283 59.6982 -59.283 21.0407 -23.033 59.6982 -23.033 -32.8372 GPRESSAVG: 861200 99.3637 -51.5179 53.952 -71.7674 19.1828 -17.3167 48.1514 -16.9973 -35.8897 ENERGY: 861200 2916.9680 12482.8460 6498.4960 255.1406 -121033.2642 1518.4661 0.0000 0.0000 31966.8466 -65394.5009 311.2884 -65172.9016 -65172.8636 311.4534 -288.6389 -259.0094 460417.4987 27.4753 27.5522 PRESSURE: 861250 274.911 -221.18 -364.997 -221.18 276.382 324.311 -364.997 324.311 536.042 GPRESSURE: 861250 290.216 -106.016 -334.624 -226.473 390.74 265.789 -276.414 159.601 498.908 PRESSAVG: 861250 157.664 -21.1761 26.9847 -21.1761 108.971 -43.3264 26.9847 -43.3264 24.3236 GPRESSAVG: 861250 154.467 -23.4936 35.546 -29.9877 105.789 -32.7716 27.5724 -51.7701 30.2605 ENERGY: 861250 2910.0606 12388.6784 6536.4293 251.5151 -120951.1060 1644.1529 0.0000 0.0000 31828.7247 -65391.5450 309.9434 -65167.0021 -65175.3338 311.2089 362.4448 393.2881 460462.8983 96.9863 96.8389 PRESSURE: 861300 20.209 -249.644 -80.187 -249.644 142.22 -137.174 -80.187 -137.174 -518.44 GPRESSURE: 861300 -0.82817 -327.269 -10.3826 -134.648 187.513 -155.497 -115.367 -138.11 -443.218 PRESSAVG: 861300 190.075 -109.943 56.6021 -109.943 0.268023 -63.1306 56.6021 -63.1306 -105.028 GPRESSAVG: 861300 192.551 -118.034 63.6866 -95.9422 10.1087 -66.8904 54.6567 -58.7784 -113.701 ENERGY: 861300 2819.4683 12285.7795 6592.0605 262.4645 -120685.4345 1278.8777 0.0000 0.0000 31997.9349 -65448.8491 311.5911 -65233.7882 -65211.8783 310.2419 -118.6703 -85.5110 460494.1533 28.4384 29.6530 PRESSURE: 861350 -189.011 -166.43 6.63688 -166.43 119.581 39.2635 6.63688 39.2635 -26.0692 GPRESSURE: 861350 -38.3992 -171.369 -36.8744 -89.2402 86.158 31.2216 131.281 88.4033 -11.9501 PRESSAVG: 861350 -91.5881 -66.2197 -31.8591 -66.2197 -28.1948 73.2571 -31.8591 73.2571 20.4059 GPRESSAVG: 861350 -88.1182 -51.9854 -48.0469 -78.6639 -23.519 78.5867 -28.7961 80.266 15.3314 ENERGY: 861350 2937.5816 12237.4519 6569.5233 254.9076 -120790.5843 1418.6347 0.0000 0.0000 31902.7628 -65469.7225 310.6643 -65252.7409 -65241.2304 310.2501 -31.8331 11.9363 460043.2244 -33.1257 -32.1019 PRESSURE: 861400 818.026 -527.697 368.842 -527.697 367.653 149.844 368.842 149.844 -19.7505 GPRESSURE: 861400 793.238 -671.083 352.158 -340.491 491.409 146.879 410.768 233.016 -112.882 PRESSAVG: 861400 270.998 -10.5611 -8.81498 -10.5611 69.89 -79.9498 -8.81498 -79.9498 -58.4999 GPRESSAVG: 861400 269.556 -14.8449 2.35078 2.1713 67.2172 -76.7262 3.5298 -82.0287 -54.968 ENERGY: 861400 2880.2646 12511.6221 6551.0529 268.0948 -121017.4939 1456.4215 0.0000 0.0000 31922.9473 -65427.0907 310.8609 -65203.6021 -65216.0479 310.4749 388.6427 390.5882 458980.9814 94.1294 93.9350 PRESSURE: 861450 116.611 349.846 52.8568 349.846 -463.442 -253.003 52.8568 -253.003 -264.184 GPRESSURE: 861450 152.63 397.485 268.84 330.887 -457.686 -275.828 1.56073 -315.998 -236.396 PRESSAVG: 861450 137.519 -7.6663 151.649 -7.6663 -41.2725 1.96182 151.649 1.96182 30.4957 GPRESSAVG: 861450 137.6 -5.03018 151.903 -18.6106 -39.7062 -6.04928 140.992 -3.68726 27.7382 ENERGY: 861450 2879.7580 12333.1142 6592.8445 274.7070 -120980.3749 1492.2139 0.0000 0.0000 31914.6637 -65493.0736 310.7802 -65271.7040 -65273.9525 311.4013 -203.6716 -180.4841 458749.8719 42.2475 41.8775 PRESSURE: 861500 245.058 -196.007 299.1 -196.007 -167.401 136.822 299.1 136.822 137.944 GPRESSURE: 861500 197.968 -201.904 197.991 -118.397 -101.483 59.149 154.521 134.034 131.1 PRESSAVG: 861500 -21.5355 132.793 132.411 132.793 -45.8995 -100.332 132.411 -100.332 42.0937 GPRESSAVG: 861500 -18.3558 132.941 128.936 145.775 -52.3153 -102.702 142.697 -99.5332 39.0401 TIMING: 861500 CPU: 3158.84, 0.0288379/step Wall: 3158.84, 0.0288379/step, 1.12548 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: 861500 2912.5078 12350.1071 6594.6010 250.1231 -120665.1120 1262.7470 0.0000 0.0000 31602.9787 -65692.0474 307.7451 -65472.3147 -65468.1772 309.2241 71.8669 75.8614 458524.5876 -8.4471 -10.5437 PRESSURE: 861550 94.2189 178.481 -224.665 178.481 301.911 232.881 -224.665 232.881 241.773 GPRESSURE: 861550 31.717 167.893 -217.535 126.763 317.385 232.962 -130.827 299.447 319.564 PRESSAVG: 861550 5.57796 -24.0966 42.1597 -24.0966 86.3689 15.0419 42.1597 15.0419 5.57764 GPRESSAVG: 861550 -1.15605 -31.8621 40.7111 -25.3316 87.1847 15.7754 43.8842 13.1602 7.2059 ENERGY: 861550 2837.0502 12382.1516 6559.3515 261.8554 -120955.6374 1433.5803 0.0000 0.0000 31756.5069 -65725.1414 309.2401 -65504.8398 -65507.3769 309.0589 212.6342 222.8886 458039.9372 32.5082 31.0782 PRESSURE: 861600 64.0335 -429.997 116.403 -429.997 -262.024 -64.9016 116.403 -64.9016 118.604 GPRESSURE: 861600 11.0549 -327.143 -8.90282 -460.297 -185.881 0.709752 25.5168 -5.56735 149.766 PRESSAVG: 861600 -155.486 4.99104 68.2995 4.99104 121.694 -159.832 68.2995 -159.832 -49.7364 GPRESSAVG: 861600 -158.818 3.4491 73.7719 12.5653 120.82 -148.653 59.4428 -154.693 -46.9481 ENERGY: 861600 2831.2095 12434.4591 6564.8382 268.1722 -120734.4486 1239.6443 0.0000 0.0000 31784.9683 -65611.1569 309.5173 -65390.6569 -65395.1204 309.4179 -26.4623 -8.3532 459008.1270 -27.8429 -28.3151 PRESSURE: 861650 -57.3514 162.999 145.432 162.999 -112.76 32.9544 145.432 32.9544 152.918 GPRESSURE: 861650 -33.3591 123.576 211.973 126.268 -92.761 69.709 -103.692 -7.83402 153.08 PRESSAVG: 861650 -28.0125 -0.411815 19.4001 -0.411815 -14.5934 3.81191 19.4001 3.81191 -72.4136 GPRESSAVG: 861650 -30.1409 0.532586 16.5944 -4.02468 -12.0874 -6.26768 14.3474 4.75182 -73.4206 ENERGY: 861650 2889.2730 12397.7382 6574.5551 255.0780 -120860.7696 1418.7523 0.0000 0.0000 31623.3038 -65702.0693 307.9430 -65476.1910 -65501.7908 309.2271 -5.7314 8.9868 459998.8193 -38.3398 -38.5496 PRESSURE: 861700 -437.879 6.65957 -205.157 6.65957 424.31 23.4407 -205.157 23.4407 84.0481 GPRESSURE: 861700 -283.336 -56.6286 -293.284 84.3527 366.137 -11.3442 -26.4005 -15.9775 146.238 PRESSAVG: 861700 23.7295 18.7335 20.9105 18.7335 188.997 42.2028 20.9105 42.2028 57.729 GPRESSAVG: 861700 24.8563 17.6165 19.0452 15.3151 179.963 49.0578 24.6504 38.0807 58.949 ENERGY: 861700 2877.3746 12390.8841 6497.4375 249.3007 -121072.4430 1456.3000 0.0000 0.0000 32020.4187 -65580.7273 311.8100 -65363.7717 -65355.7614 309.2688 23.4928 76.3462 459798.0989 90.1518 87.9229 PRESSURE: 861750 -206.32 -63.7872 -43.7815 -63.7872 274.344 -261.035 -43.7815 -261.035 302.165 GPRESSURE: 861750 -134.26 -168.031 -82.733 65.2619 332.023 -295.717 -81.7102 -53.7404 254.959 PRESSAVG: 861750 45.2402 -93.9086 28.9316 -93.9086 29.6177 63.631 28.9316 63.631 3.6743 GPRESSAVG: 861750 41.7679 -93.4864 25.6672 -97.0764 34.1847 62.8342 30.9564 66.5129 0.874734 ENERGY: 861750 2837.3117 12484.4937 6540.7143 245.4651 -121019.1731 1474.6831 0.0000 0.0000 31904.1995 -65532.3057 310.6783 -65313.5002 -65309.4794 310.8075 123.3965 150.9073 458799.0581 26.1774 25.6091 PRESSURE: 861800 79.2398 -17.2406 173.168 -17.2406 170.656 -76.738 173.168 -76.738 -29.2553 GPRESSURE: 861800 32.2779 -49.4585 71.5337 79.6893 236.297 -58.1122 115.178 -162.623 -9.91112 PRESSAVG: 861800 149.863 1.45452 112.39 1.45452 250.776 7.91066 112.39 7.91066 40.1095 GPRESSAVG: 861800 148.6 0.498779 109.001 16.9103 255.928 9.29862 106.765 10.6439 38.083 ENERGY: 861800 2792.6574 12447.4093 6474.9986 247.6681 -121167.3616 1719.9407 0.0000 0.0000 31965.1218 -65519.5658 311.2716 -65299.3082 -65298.9818 309.9355 73.5470 86.2214 459176.5184 146.9163 147.5372 PRESSURE: 861850 418.88 -293.838 -174.731 -293.838 430.62 289.25 -174.731 289.25 -212.443 GPRESSURE: 861850 521.378 -159.396 -148.075 -248.722 406.894 102.868 -73.1792 368.596 -170.925 PRESSAVG: 861850 54.3661 7.23124 -142.956 7.23124 238.961 -172.841 -142.956 -172.841 42.1405 GPRESSAVG: 861850 54.3671 9.54895 -136.224 5.9723 234.692 -161.081 -139.21 -181.72 47.0267 ENERGY: 861850 2901.4389 12285.0963 6501.0755 245.6712 -121221.8492 1737.0529 0.0000 0.0000 32050.0915 -65501.4229 312.0990 -65279.9823 -65284.6999 311.0619 212.3525 252.4492 459097.5121 111.8226 112.0285 PRESSURE: 861900 303.78 133.945 113.182 133.945 -569.15 20.6059 113.182 20.6059 29.7702 GPRESSURE: 861900 352.038 40.3346 199.643 176.475 -505.04 51.5759 169.815 110.34 10.5677 PRESSAVG: 861900 79.112 42.4953 -1.69976 42.4953 28.0037 -36.6152 -1.69976 -36.6152 27.6834 GPRESSAVG: 861900 84.8257 42.9984 -2.12358 41.143 25.811 -45.7903 -9.01677 -22.7169 27.0661 ENERGY: 861900 2885.0411 12412.3472 6489.9901 247.9270 -120760.4453 1299.6825 0.0000 0.0000 31930.7604 -65494.6970 310.9370 -65277.4352 -65264.5127 310.6558 -78.5334 -47.4784 459602.5962 44.9330 45.9009 PRESSURE: 861950 306.373 -249.495 40.0024 -249.495 110.057 -36.1096 40.0024 -36.1096 -435.479 GPRESSURE: 861950 276.839 -211.727 149.706 -182.701 172.23 108.347 22.4541 28.9947 -458.382 PRESSAVG: 861950 41.405 6.71942 14.4486 6.71942 79.4917 -69.1254 14.4486 -69.1254 -43.5323 GPRESSAVG: 861950 37.5942 11.7839 12.6092 12.6843 86.086 -54.929 30.6679 -72.1024 -47.7889 ENERGY: 861950 2909.3219 12432.6075 6504.1153 247.5069 -120963.9779 1466.2751 0.0000 0.0000 31927.4141 -65476.7372 310.9044 -65256.2092 -65254.8839 310.6320 -6.3496 -3.1043 459537.9965 25.7881 25.2971 WRITING COORDINATES TO DCD FILE AT STEP 862000 WRITING COORDINATES TO RESTART FILE AT STEP 862000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 862000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 862000 98.3692 82.7818 106.256 82.7818 -212.9 63.4197 106.256 63.4197 -151.384 GPRESSURE: 862000 84.284 86.3826 55.0747 157.356 -197.979 20.896 38.2336 134.836 -58.643 PRESSAVG: 862000 143.67 -14.0597 39.6788 -14.0597 93.0659 2.49787 39.6788 2.49787 -62.1576 GPRESSAVG: 862000 138.158 -14.3024 45.9345 -22.8586 93.5758 -5.48575 26.0978 7.70139 -56.0109 TIMING: 862000 CPU: 3173.26, 0.0288436/step Wall: 3173.26, 0.0288436/step, 1.12169 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: 862000 2818.4787 12305.6171 6575.8734 248.8640 -120757.8935 1317.3519 0.0000 0.0000 31982.4908 -65509.2175 311.4407 -65291.4520 -65281.1955 311.0849 -88.6382 -57.4461 459706.3086 58.1929 58.5742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 862000 PRESSURE: 862050 131.196 -0.286424 205.115 -0.286424 320.199 58.3737 205.115 58.3737 268.753 GPRESSURE: 862050 222.898 -3.66756 138.335 -53.4377 355.738 -17.5557 289.06 87.0013 249.124 PRESSAVG: 862050 27.0448 37.646 6.99487 37.646 57.6985 54.1389 6.99487 54.1389 51.0937 GPRESSAVG: 862050 31.536 35.4659 12.795 41.3617 59.0172 56.8619 17.2328 40.5876 47.7891 ENERGY: 862050 2866.7396 12350.7961 6546.7965 293.6404 -120981.5712 1595.0662 0.0000 0.0000 31795.2077 -65533.3247 309.6170 -65311.2048 -65318.6835 310.0470 240.0494 275.9200 458928.9509 45.2790 46.1141 PRESSURE: 862100 -234.3 -65.6223 -157.927 -65.6223 296.626 -102.312 -157.927 -102.312 -404.913 GPRESSURE: 862100 -203.653 -61.8287 -283.794 -38.9542 221.11 -17.8942 -232.517 -142.679 -330.233 PRESSAVG: 862100 139.324 -40.2036 -11.5215 -40.2036 128.146 -78.2631 -11.5215 -78.2631 70.7048 GPRESSAVG: 862100 137.273 -32.653 -21.6509 -51.3663 123.764 -76.6593 -3.21583 -68.4817 75.118 ENERGY: 862100 2916.5126 12517.6404 6538.6023 286.7207 -121021.0586 1480.2650 0.0000 0.0000 31780.8696 -65500.4481 309.4774 -65282.3524 -65274.9911 309.7699 -114.1957 -104.2588 459100.2462 112.7250 112.0516 PRESSURE: 862150 -195.051 -242.399 288.914 -242.399 -370.006 -102.248 288.914 -102.248 -1028.16 GPRESSURE: 862150 -276.624 -225.553 250.445 -274.247 -364.107 -55.3311 174.742 -267.395 -877.93 PRESSAVG: 862150 93.9185 -169.515 59.3835 -169.515 -43.1301 -20.6091 59.3835 -20.6091 -130.289 GPRESSAVG: 862150 92.2089 -182.823 67.8015 -168.393 -36.1442 -24.7517 45.3409 -26.7557 -139.597 ENERGY: 862150 2891.9084 12385.1013 6535.5903 263.9309 -120706.2903 1158.0168 0.0000 0.0000 31917.7447 -65553.9980 310.8102 -65332.7039 -65335.2062 310.3190 -531.0711 -506.2201 459908.4903 -26.5003 -27.8440 PRESSURE: 862200 171.125 -131.577 -94.2133 -131.577 80.4354 -2.93146 -94.2133 -2.93146 398.493 GPRESSURE: 862200 120.019 -114.501 -119.529 -199.047 164.888 -51.471 -92.8883 -97.6408 407.331 PRESSAVG: 862200 1.14734 -71.9287 17.4214 -71.9287 -204.281 13.1405 17.4214 13.1405 -9.56285 GPRESSAVG: 862200 2.0763 -71.4506 17.6786 -77.4935 -205.197 16.6674 17.3466 8.11808 -6.97365 ENERGY: 862200 2920.6918 12311.6791 6613.5974 256.1397 -120980.9355 1400.2279 0.0000 0.0000 31888.0633 -65590.5363 310.5212 -65373.5733 -65360.7663 310.1283 216.6848 230.7463 458868.0975 -70.8989 -70.0314 PRESSURE: 862250 -86.8409 -357.347 6.76546 -357.347 30.9173 118.187 6.76546 118.187 -24.079 GPRESSURE: 862250 -65.1389 -303.724 -100.452 -386.03 78.797 118.571 93.7595 180.304 -63.7239 PRESSAVG: 862250 159.935 -26.6061 -18.7204 -26.6061 -108.737 -25.4035 -18.7204 -25.4035 87.5146 GPRESSAVG: 862250 153.677 -22.5488 -17.6428 -29.9067 -101.94 -18.0026 -17.5874 -30.616 86.7772 ENERGY: 862250 2880.0012 12276.5626 6541.4502 269.4816 -120455.1972 1037.1264 0.0000 0.0000 31886.5128 -65564.0623 310.5061 -65343.8701 -65340.2096 310.3103 -26.6675 -16.6886 459212.2338 46.2376 46.1715 PRESSURE: 862300 55.173 100.187 13.2139 100.187 30.0235 -1.56269 13.2139 -1.56269 297.115 GPRESSURE: 862300 148.832 247 29.7189 160.515 54.2362 15.7466 -39.8704 40.3418 345.474 PRESSAVG: 862300 -15.0636 -35.4091 -135.878 -35.4091 -114.65 111.713 -135.878 111.713 -9.88473 GPRESSAVG: 862300 -8.22729 -35.2565 -141.404 -22.5141 -120.186 104.422 -125.512 121.444 -8.80992 ENERGY: 862300 2845.3485 12211.9814 6575.3657 270.6201 -120718.5299 1213.7741 0.0000 0.0000 31952.1532 -65649.2869 311.1453 -65432.3726 -65415.5800 309.9048 127.4370 182.8474 459142.3022 -46.5329 -45.7411 PRESSURE: 862350 129.369 -121.925 35.1392 -121.925 -245.687 -286.364 35.1392 -286.364 -65.511 GPRESSURE: 862350 112.456 -23.0997 10.0336 -126.758 -225.192 -315.529 27.0397 -259.027 35.0693 PRESSAVG: 862350 1.31874 -47.4746 -65.2012 -47.4746 -152.735 17.0209 -65.2012 17.0209 -56.6241 GPRESSAVG: 862350 -2.74002 -45.7757 -58.6804 -55.5514 -148.069 24.5154 -81.4473 17.0227 -59.8413 ENERGY: 862350 2835.7387 12415.6157 6551.5583 263.5822 -120603.3795 1066.5364 0.0000 0.0000 31703.9153 -65766.4329 308.7280 -65542.9053 -65553.2910 309.2105 -60.6097 -25.8888 459378.0238 -69.3469 -70.2167 PRESSURE: 862400 77.5727 18.3879 -253.657 18.3879 -216.61 148.411 -253.657 148.411 -110.44 GPRESSURE: 862400 152.134 22.9966 -242.439 -31.4287 -259.401 -5.26773 -132.381 -21.2132 4.08381 PRESSAVG: 862400 125.225 -14.8172 -115.385 -14.8172 -11.4789 -20.6754 -115.385 -20.6754 -82.9742 GPRESSAVG: 862400 117.421 -11.0848 -108.747 -23.7913 -11.3954 -27.3829 -107.497 -23.3877 -79.1306 ENERGY: 862400 2892.1530 12373.4951 6522.7175 248.9167 -120787.6767 1356.5117 0.0000 0.0000 31537.7336 -65856.1490 307.1097 -65635.0410 -65639.3265 308.7691 -83.1591 -34.3941 459346.0384 10.2574 8.9649 PRESSURE: 862450 441.302 360.233 11.692 360.233 86.7422 -86.5324 11.692 -86.5324 737.62 GPRESSURE: 862450 506.108 266.612 18.4172 267.244 160.838 -9.11447 -185.101 60.5394 683.818 PRESSAVG: 862450 38.1455 53.8928 -113.974 53.8928 -7.6305 -62.9426 -113.974 -62.9426 49.3298 GPRESSAVG: 862450 44.9454 48.1933 -120.431 47.5026 -10.1044 -59.6676 -115.763 -62.3722 50.4892 ENERGY: 862450 2877.9459 12416.6207 6592.1059 258.6593 -121336.7901 1617.0722 0.0000 0.0000 31790.6479 -65783.7382 309.5726 -65564.4635 -65560.9730 308.4051 421.8882 450.2547 458600.7188 26.6149 28.4434 PRESSURE: 862500 -252.159 350.669 -373.38 350.669 -350.753 -247.064 -373.38 -247.064 -268.61 GPRESSURE: 862500 -268.643 456.398 -241.568 301.231 -288.878 -260.436 -247.447 -210.215 -242.158 PRESSAVG: 862500 10.4897 -117.184 -84.2515 -117.184 80.3643 33.9092 -84.2515 33.9092 15.9712 GPRESSAVG: 862500 9.77895 -109.481 -83.7848 -107.187 79.0445 21.3047 -75.9588 34.5829 15.1565 TIMING: 862500 CPU: 3187.74, 0.0289603/step Wall: 3187.74, 0.0289603/step, 1.12221 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: 862500 2974.3549 12399.7102 6593.4068 245.5832 -120840.5157 1271.4927 0.0000 0.0000 31728.3129 -65627.6550 308.9656 -65408.8868 -65402.8357 309.8024 -290.5071 -266.5599 459366.4135 35.6084 34.6600 PRESSURE: 862550 -127.232 8.94734 126.985 8.94734 -281.324 247.257 126.985 247.257 -294.268 GPRESSURE: 862550 -158.485 33.446 192.658 -22.3508 -150.601 176.805 21.6471 394.543 -255.439 PRESSAVG: 862550 82.3928 24.037 -122.293 24.037 74.4108 -30.988 -122.293 -30.988 -22.991 GPRESSAVG: 862550 78.8396 22.1661 -127.345 25.6129 76.6992 -27.0836 -119.704 -27.5457 -16.7414 ENERGY: 862550 2827.6724 12457.4488 6537.1828 256.4865 -120677.5844 1215.2027 0.0000 0.0000 31814.7566 -65568.8347 309.8073 -65346.1183 -65356.2404 310.6929 -234.2747 -188.1751 459361.0945 44.6042 46.2658 PRESSURE: 862600 -213.624 255.543 373.876 255.543 118.719 61.3646 373.876 61.3646 -149.414 GPRESSURE: 862600 -157.612 101.295 513.168 394.819 140.998 16.5252 301.896 144.364 -127.102 PRESSAVG: 862600 -71.4562 -74.0616 63.7842 -74.0616 156.518 15.642 63.7842 15.642 69.649 GPRESSAVG: 862600 -63.0972 -77.3209 75.0843 -70.2846 154.081 24.4713 47.65 7.90586 61.3154 ENERGY: 862600 2823.8117 12203.8960 6528.5383 272.6249 -120906.9227 1406.1014 0.0000 0.0000 32028.1870 -65643.7636 311.8857 -65424.2268 -65417.0685 310.7636 -81.4396 -47.9053 459055.6530 51.5704 50.7663 PRESSURE: 862650 -25.7256 -260.462 129.296 -260.462 123.312 2.9005 129.296 2.9005 -474.498 GPRESSURE: 862650 -9.00531 -247.13 143.136 -246.355 214.183 -1.77283 88.3329 113.018 -457.241 PRESSAVG: 862650 -28.1624 5.57958 77.8819 5.57958 16.0705 -19.3055 77.8819 -19.3055 -57.3901 GPRESSAVG: 862650 -31.2065 15.0949 70.8282 -0.219679 19.3638 -25.0081 91.8384 -11.6359 -57.0085 ENERGY: 862650 2843.0959 12510.1614 6526.5866 240.9665 -120998.8697 1492.9678 0.0000 0.0000 31667.6591 -65717.4325 308.3749 -65496.4311 -65496.5539 310.0650 -125.6373 -84.0210 458796.5944 -23.1606 -22.9504 PRESSURE: 862700 -218.07 20.1758 478.382 20.1758 130.757 189.472 478.382 189.472 321.347 GPRESSURE: 862700 -258.843 150.236 453.274 128.823 142.784 255.176 337.743 138.785 448.629 PRESSAVG: 862700 -95.9111 -129.869 15.0367 -129.869 20.6045 112.674 15.0367 112.674 -20.0204 GPRESSAVG: 862700 -101.899 -133.414 12.3681 -132.3 24.1927 113.659 2.52994 107.756 -13.3156 ENERGY: 862700 2885.9696 12388.3960 6577.6784 265.9124 -120764.8177 1263.8279 0.0000 0.0000 31633.9245 -65749.1089 308.0464 -65530.5872 -65521.2106 308.6270 78.0111 110.8565 458779.0995 -31.7757 -30.3406 PRESSURE: 862750 -242.226 -64.417 -128.497 -64.417 -170.762 -68.901 -128.497 -68.901 6.66086 GPRESSURE: 862750 -90.8865 19.8848 -135.304 34.913 -202.234 60.4458 -108.468 -82.1381 -42.4227 PRESSAVG: 862750 -139.449 -71.2913 96.3512 -71.2913 35.9208 47.1458 96.3512 47.1458 -72.5937 GPRESSAVG: 862750 -128.418 -69.7706 104.99 -62.3077 29.3408 48.1617 112.847 38.4934 -73.8511 ENERGY: 862750 2896.5733 12286.8841 6568.8925 239.2163 -120994.2461 1516.2213 0.0000 0.0000 31772.9184 -65713.5402 309.3999 -65493.3361 -65492.2368 309.1535 -135.4424 -111.8478 458479.5787 -58.7071 -57.6428 PRESSURE: 862800 -226.774 317.486 329.442 317.486 175.357 -83.5489 329.442 -83.5489 164.911 GPRESSURE: 862800 -213.857 187.613 326.175 100.943 283.665 -162.923 283.815 -42.9444 131.854 PRESSAVG: 862800 -22.5546 -68.5452 76.6411 -68.5452 185.411 -158.988 76.6411 -158.988 125.982 GPRESSAVG: 862800 -21.3196 -76.9957 81.5131 -83.9497 190.777 -165.832 71.8451 -146.674 125.712 ENERGY: 862800 2874.3128 12468.5289 6500.9593 249.3552 -121020.3315 1521.2424 0.0000 0.0000 31787.6234 -65618.3096 309.5431 -65395.7878 -65403.5739 309.9957 37.8316 67.2205 458596.9536 96.2796 98.3900 PRESSURE: 862850 -121.987 -361.805 42.4962 -361.805 241.542 -47.9885 42.4962 -47.9885 253.607 GPRESSURE: 862850 -77.5632 -422.329 48.0253 -165.564 192.72 -59.1533 27.4822 5.89842 316.058 PRESSAVG: 862850 -91.9724 -14.8322 -8.99679 -14.8322 -35.1689 34.7961 -8.99679 34.7961 -2.45637 GPRESSAVG: 862850 -94.8159 -8.88761 -17.2548 -3.5433 -35.4078 36.3009 -10.649 33.5765 -6.07759 ENERGY: 862850 2879.3956 12349.9358 6548.7369 257.5544 -120912.8216 1421.7238 0.0000 0.0000 31810.4248 -65645.0502 309.7652 -65419.9876 -65434.3334 310.6306 124.3875 143.7383 458206.9769 -43.1992 -45.4338 PRESSURE: 862900 -128.591 -166.781 -54.8704 -166.781 178.201 28.0891 -54.8704 28.0891 101.513 GPRESSURE: 862900 114.29 -247.77 -55.167 -173.04 25.7094 -36.4488 -61.7148 188.63 96.3898 PRESSAVG: 862900 -14.7712 -64.7911 170.44 -64.7911 110.625 31.0929 170.44 31.0929 -17.8181 GPRESSAVG: 862900 -9.74578 -64.2645 170.242 -68.9133 104.95 30.798 180.08 30.0932 -13.4241 ENERGY: 862900 2888.2737 12300.4844 6539.7653 244.8522 -120946.3735 1514.0685 0.0000 0.0000 31846.3385 -65612.5909 310.1149 -65391.7992 -65387.4963 309.3993 50.3741 78.7964 458663.7437 26.0118 27.2599 PRESSURE: 862950 -117.621 -34.8082 -237.9 -34.8082 -532.206 195.663 -237.9 195.663 -337.351 GPRESSURE: 862950 -198.72 -121.102 -143.401 85.6244 -479.029 138.666 -147.572 96.0617 -245.19 PRESSAVG: 862950 -125.728 -42.2086 44.1057 -42.2086 -159.665 -94.7573 44.1057 -94.7573 29.4368 GPRESSAVG: 862950 -129.691 -39.528 48.6807 -44.6827 -156.345 -96.0834 43.2138 -96.8773 27.9618 ENERGY: 862950 2873.5881 12477.6159 6602.1476 258.7664 -120672.7467 1247.1894 0.0000 0.0000 31811.8241 -65401.6151 309.7788 -65180.6792 -65179.5739 310.2637 -329.0592 -307.6461 458493.8728 -85.3187 -86.0248 WRITING COORDINATES TO DCD FILE AT STEP 863000 WRITING COORDINATES TO RESTART FILE AT STEP 863000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 863000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 863000 180.379 222.614 -44.6265 222.614 -283.32 -137.058 -44.6265 -137.058 314.486 GPRESSURE: 863000 94.4311 155.717 -73.1919 184.778 -207.341 -152.37 -50.3227 -110.232 371.571 PRESSAVG: 863000 24.6013 -109.787 -67.9418 -109.787 -153.784 110.134 -67.9418 110.134 14.4994 GPRESSAVG: 863000 17.5154 -110.949 -68.1974 -93.821 -156.433 96.4557 -57.2088 99.8496 16.873 TIMING: 863000 CPU: 3202.15, 0.028818/step Wall: 3202.15, 0.028818/step, 1.1127 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: 863000 2898.2940 12395.9649 6495.0352 248.2369 -120845.8169 1429.1783 0.0000 0.0000 32001.2840 -65377.8235 311.6237 -65158.9902 -65149.4104 311.4128 70.5150 86.2203 458132.2932 -38.2277 -40.6815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 863000 PRESSURE: 863050 194.306 -85.2569 58.788 -85.2569 212.369 153.467 58.788 153.467 -158.35 GPRESSURE: 863050 229.258 -120.666 13.2881 -122.066 231.322 47.1119 36.5666 106.037 -114.563 PRESSAVG: 863050 78.9416 135.824 2.09103 135.824 152.58 11.1413 2.09103 11.1413 -10.2472 GPRESSAVG: 863050 86.085 129.576 6.00326 121.959 145.685 16.0764 -15.8165 13.714 -17.166 ENERGY: 863050 2846.4467 12454.7936 6600.3995 270.5761 -120658.4332 1220.4355 0.0000 0.0000 31810.4749 -65455.3069 309.7656 -65233.9153 -65235.1035 311.1545 82.7749 115.3389 458590.9727 73.7583 71.5346 PRESSURE: 863100 441.535 19.4391 -158.437 19.4391 60.041 -19.9012 -158.437 -19.9012 -97.3394 GPRESSURE: 863100 469.443 109.675 -148.779 -71.9282 64.2726 128.476 -156.307 -146.893 -135.303 PRESSAVG: 863100 -12.7369 17.7887 -110.145 17.7887 -155.829 79.2659 -110.145 79.2659 -37.7084 GPRESSAVG: 863100 -21.4962 41.8004 -112.611 22.3084 -147.555 65.6939 -93.6458 93.7055 -40.794 ENERGY: 863100 2890.3345 12480.2140 6593.3004 241.9566 -120792.8910 1364.7018 0.0000 0.0000 31878.2677 -65344.1160 310.4258 -65124.8805 -65123.4696 310.0221 134.7454 132.8042 458564.0108 -68.7583 -69.9485 PRESSURE: 863150 338.88 -59.2544 36.2092 -59.2544 193.329 224.849 36.2092 224.849 368.851 GPRESSURE: 863150 336.441 -39.5258 65.7752 -198.787 90.3055 159.175 87.4436 198.864 465.718 PRESSAVG: 863150 101.047 27.2088 42.0717 27.2088 48.9347 -9.15079 42.0717 -9.15079 50.8719 GPRESSAVG: 863150 104.256 2.06738 47.3818 33.5231 33.1369 -3.77842 34.9578 -8.81864 56.1221 ENERGY: 863150 2868.7022 12401.1409 6554.3219 272.9726 -120749.1553 1305.5755 0.0000 0.0000 31954.9914 -65391.4507 311.1729 -65175.6992 -65161.1608 310.5892 300.3534 297.4882 457825.1149 66.9512 64.5051 PRESSURE: 863200 -141.769 -123.694 42.3547 -123.694 -292.849 -67.5276 42.3547 -67.5276 -370.811 GPRESSURE: 863200 -189.937 -1.59009 25.637 -122.095 -160.452 -103.949 -162.244 58.6633 -345.844 PRESSAVG: 863200 -32.7338 -56.0584 3.70043 -56.0584 -145.987 -40.337 3.70043 -40.337 60.9866 GPRESSAVG: 863200 -37.7706 -47.4606 1.05773 -54.5559 -140.171 -50.0275 0.171764 -42.697 61.4433 ENERGY: 863200 2852.9110 12516.8120 6488.1247 275.7140 -120671.8815 1296.9546 0.0000 0.0000 31725.5802 -65515.7850 308.9390 -65298.3681 -65291.0837 309.7014 -268.4763 -232.0776 457917.6450 -39.2447 -38.8326 PRESSURE: 863250 7.44619 -18.465 -7.28579 -18.465 95.1703 -40.4903 -7.28579 -40.4903 187.685 GPRESSURE: 863250 57.2503 122.24 -23.7184 32.84 44.5341 -22.8349 -97.0452 -18.8558 199.466 PRESSAVG: 863250 77.5892 -37.4868 -159.733 -37.4868 -87.3095 -107.298 -159.733 -107.298 7.19533 GPRESSAVG: 863250 84.105 -43.6937 -174.363 -47.9701 -88.2211 -104.296 -151.793 -106.772 6.65389 ENERGY: 863250 2760.3367 12452.8145 6505.6982 264.3552 -120630.9570 1210.3713 0.0000 0.0000 31772.4718 -65664.9092 309.3956 -65446.7167 -65443.5643 309.8984 96.7670 100.4167 457432.4780 -0.8417 0.8459 PRESSURE: 863300 145.669 31.728 -180.158 31.728 -46.7316 -25.2303 -180.158 -25.2303 254.774 GPRESSURE: 863300 132.781 9.98713 -153.733 4.99231 -16.9139 -13.6565 -270.611 -44.3555 312.002 PRESSAVG: 863300 -34.9695 -24.6957 -15.2282 -24.6957 -49.9306 58.3876 -15.2282 58.3876 19.6556 GPRESSAVG: 863300 -41.9815 -23.6171 -13.6275 -13.7671 -50.8696 56.7261 -15.4166 55.897 18.3216 ENERGY: 863300 2873.8328 12381.2395 6522.6603 242.5962 -120618.5936 1297.6592 0.0000 0.0000 31645.3948 -65655.2108 308.1581 -65431.6014 -65448.7096 308.7139 117.9037 142.6230 457467.3336 -21.7482 -24.8432 PRESSURE: 863350 -190.667 171.763 -149.615 171.763 -360.758 -331.965 -149.615 -331.965 141.945 GPRESSURE: 863350 -173.864 200.266 58.0292 72.624 -274.412 -402.564 -181.589 -220.603 156.478 PRESSAVG: 863350 182.163 43.3748 -95.3667 43.3748 60.3011 -82.0173 -95.3667 -82.0173 80.427 GPRESSAVG: 863350 185.104 41.99 -86.2172 37.5581 67.6338 -80.636 -99.7689 -85.428 76.7317 ENERGY: 863350 2881.5365 12351.3184 6501.2512 272.4590 -120643.8374 1097.2276 0.0000 0.0000 31894.2605 -65645.7842 310.5815 -65426.1065 -65429.3267 309.0037 -136.4934 -97.2658 456916.6896 107.6303 109.8231 PRESSURE: 863400 -213.683 -235.66 -54.2566 -235.66 -47.1005 41.7747 -54.2566 41.7747 -56.2237 GPRESSURE: 863400 -125.108 -83.7224 -106.912 -201.988 -64.8518 -12.4144 -175.274 18.0304 -42.7356 PRESSAVG: 863400 192.753 15.7161 40.7553 15.7161 106.495 -46.1805 40.7553 -46.1805 119.763 GPRESSAVG: 863400 194.716 8.59623 33.4866 11.0624 102.608 -51.589 37.3711 -37.9257 124.093 ENERGY: 863400 2808.7631 12334.5395 6480.8033 250.3056 -120534.4614 1161.0155 0.0000 0.0000 31770.0953 -65728.9389 309.3724 -65506.3804 -65517.4503 309.6412 -105.6692 -77.5652 457744.3099 139.6705 140.4724 PRESSURE: 863450 -74.5424 -112.765 -156.45 -112.765 280.889 -145.861 -156.45 -145.861 -223.967 GPRESSURE: 863450 -52.3097 -75.3446 -149.987 27.9983 219.969 -76.1301 -199.11 -208.242 -57.5869 PRESSAVG: 863450 30.3309 -19.742 -116.162 -19.742 77.3004 -28.3882 -116.162 -28.3882 -55.6986 GPRESSAVG: 863450 30.8955 -11.1755 -117.894 -21.704 79.9124 -17.0135 -112.633 -31.7007 -52.2333 ENERGY: 863450 2806.4486 12420.1214 6517.8652 257.7476 -120798.1702 1317.9510 0.0000 0.0000 31674.2257 -65803.8107 308.4389 -65583.3408 -65586.3969 308.3717 -5.8738 36.6909 458031.8328 17.3109 19.5249 PRESSURE: 863500 163.934 40.1431 -135.012 40.1431 -598.348 54.7514 -135.012 54.7514 -302.735 GPRESSURE: 863500 172.988 54.7852 -74.9362 -48.9915 -581.612 61.8347 -114.704 53.7208 -279.127 PRESSAVG: 863500 -12.6439 -106.914 -52.4456 -106.914 55.896 7.0609 -52.4456 7.0609 -125.395 GPRESSAVG: 863500 -18.9505 -114.751 -40.0226 -102.672 54.0398 10.6262 -43.2787 13.5435 -123.016 TIMING: 863500 CPU: 3216.58, 0.0288667/step Wall: 3216.58, 0.0288667/step, 1.11057 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: 863500 2920.5156 12235.8981 6515.7668 268.9704 -120657.3179 1253.1346 0.0000 0.0000 31894.5413 -65568.4911 310.5843 -65349.7615 -65346.5850 309.0851 -245.7163 -229.2500 457473.3183 -27.3810 -29.3090 PRESSURE: 863550 35.3929 -131.537 402.348 -131.537 135.016 17.6069 402.348 17.6069 -227.353 GPRESSURE: 863550 62.4208 2.39043 313.585 -56.9224 207.712 104.303 307.708 -70.2771 -193.958 PRESSAVG: 863550 67.0376 -80.4705 18.588 -80.4705 20.1555 -52.7917 18.588 -52.7917 68.7677 GPRESSAVG: 863550 71.1479 -82.7867 5.83103 -79.3233 17.5912 -68.5817 20.6269 -46.5719 64.2669 ENERGY: 863550 2840.2711 12377.7849 6465.1200 269.3948 -120740.3013 1305.1604 0.0000 0.0000 31811.4046 -65671.1655 309.7747 -65453.6323 -65446.0800 310.4455 -18.9816 25.3918 457312.5218 51.9869 51.0020 PRESSURE: 863600 -218.413 -60.7558 -74.8017 -60.7558 244.422 -170.46 -74.8017 -170.46 -156.143 GPRESSURE: 863600 -204.774 -21.4627 10.1373 -92.2703 354.459 -137.225 -176.229 41.2088 -190.919 PRESSAVG: 863600 -92.5559 -86.1151 48.8591 -86.1151 11.0461 -25.8841 48.8591 -25.8841 5.12646 GPRESSAVG: 863600 -96.1058 -81.1698 57.2199 -78.986 18.7966 -15.9872 35.4152 -29.0789 -0.649112 ENERGY: 863600 2803.6978 12394.8292 6582.0392 269.1123 -120561.5324 972.2918 0.0000 0.0000 31843.5973 -65695.9649 310.0882 -65478.6160 -65469.8374 309.6741 -43.3780 -13.7448 457360.2652 -25.4611 -25.9861 PRESSURE: 863650 -160.577 -187.139 -27.2856 -187.139 79.331 -54.5667 -27.2856 -54.5667 -511.084 GPRESSURE: 863650 -230.528 -228.969 -68.6898 -145.091 162.069 -126.332 -191.135 15.7773 -433.248 PRESSAVG: 863650 -12.2336 34.0657 -26.4582 34.0657 153.372 -99.4734 -26.4582 -99.4734 -61.9043 GPRESSAVG: 863650 -21.1464 26.8016 -27.689 33.8498 156.403 -100.504 -23.4429 -94.5125 -52.9973 ENERGY: 863650 2858.3447 12345.7480 6498.0703 260.5819 -120777.8336 1300.4023 0.0000 0.0000 31908.9457 -65605.7406 310.7245 -65385.4933 -65387.5754 309.5920 -197.4435 -167.2355 456700.8165 26.4114 27.4197 PRESSURE: 863700 160.775 -232.695 450.289 -232.695 -18.2008 -98.4467 450.289 -98.4467 233.835 GPRESSURE: 863700 258.666 -191.35 384.352 -301.292 4.07355 -106.541 539.486 -160.365 141.369 PRESSAVG: 863700 -0.509207 -108.306 38.5671 -108.306 -61.0422 26.1108 38.5671 26.1108 56.3031 GPRESSAVG: 863700 4.10609 -105.894 31.6269 -113.818 -73.491 20.0627 29.4313 13.5272 58.5123 ENERGY: 863700 2871.9921 12435.5656 6592.6362 252.5230 -120774.9955 1314.5539 0.0000 0.0000 31819.8099 -65487.9148 309.8565 -65266.4638 -65272.4116 311.1123 125.4696 134.7029 456770.0791 -1.7494 -3.6242 PRESSURE: 863750 2.4379 274.969 155.599 274.969 125.062 -63.7307 155.599 -63.7307 119.167 GPRESSURE: 863750 28.3992 148.36 120.305 282.398 112.048 -62.8576 139.112 -25.2636 148.205 PRESSAVG: 863750 143.594 6.15371 129.745 6.15371 -85.0012 -63.868 129.745 -63.868 -82.132 GPRESSAVG: 863750 142.945 2.36539 137.368 14.2924 -84.6758 -60.4397 140.053 -55.1756 -84.4839 ENERGY: 863750 2836.0871 12433.7583 6586.2293 252.6706 -120832.6198 1443.8971 0.0000 0.0000 31828.2709 -65451.7065 309.9389 -65233.1893 -65223.8562 310.1737 82.2224 96.2173 457279.9662 -7.8463 -8.7381 PRESSURE: 863800 -12.8595 2.17404 -3.61606 2.17404 -553.959 177.159 -3.61606 177.159 -10.7093 GPRESSURE: 863800 19.2216 -4.33996 -22.2809 -70.3623 -530.39 117.493 -36.3178 85.4685 -57.9335 PRESSAVG: 863800 43.1459 -128.155 -70.4421 -128.155 0.682324 -22.962 -70.4421 -22.962 35.1243 GPRESSAVG: 863800 57.0675 -128.142 -74.8178 -133.774 -0.302783 -24.8265 -72.8974 -34.2332 32.0623 ENERGY: 863800 2850.8710 12373.8176 6494.0326 267.2589 -120644.0583 1130.0327 0.0000 0.0000 31919.9262 -65608.1193 310.8315 -65385.1993 -65393.2343 310.1560 -192.5094 -189.7007 457705.6521 26.3175 29.6090 PRESSURE: 863850 190.525 -36.0104 177.777 -36.0104 -306.936 -134.657 177.777 -134.657 123.26 GPRESSURE: 863850 237.952 99.7166 206.722 -60.4569 -315.084 -168.052 44.0382 -102.9 188.841 PRESSAVG: 863850 -48.3892 -144.52 -41.4833 -144.52 -180.156 45.1086 -41.4833 45.1086 5.17582 GPRESSAVG: 863850 -54.2042 -141.682 -34.7248 -143.22 -178.718 45.1546 -51.8141 57.0165 3.7855 ENERGY: 863850 2895.8598 12527.1125 6571.4283 255.5029 -120873.4716 1158.8026 0.0000 0.0000 31792.2880 -65672.4774 309.5885 -65453.1338 -65448.9827 309.4048 2.2829 37.2359 457419.4385 -74.4565 -76.3790 PRESSURE: 863900 297.683 36.0064 275.633 36.0064 449.139 226.996 275.633 226.996 185.426 GPRESSURE: 863900 351.776 -39.162 224.695 -70.2414 500.641 83.1638 197.22 115.173 180.512 PRESSAVG: 863900 -86.385 -30.8626 -120.192 -30.8626 79.4329 40.9622 -120.192 40.9622 5.96348 GPRESSAVG: 863900 -90.1494 -41.6459 -128.731 -27.1582 81.8131 38.4581 -100.972 35.9265 4.85778 ENERGY: 863900 2898.6924 12255.7261 6492.3795 260.7007 -121080.0475 1644.1324 0.0000 0.0000 31770.8325 -65757.5839 309.3796 -65535.5263 -65540.2956 309.2857 310.7495 344.3096 457509.6634 -0.3295 -1.1595 PRESSURE: 863950 134.865 -48.0328 -91.5649 -48.0328 -184.093 183.007 -91.5649 183.007 159.529 GPRESSURE: 863950 191.762 -28.118 -65.8565 -50.7581 -174.451 200.344 -51.5992 137.905 122.033 PRESSAVG: 863950 236.959 39.6246 -67.8455 39.6246 56.6844 148.143 -67.8455 148.143 -44.0913 GPRESSAVG: 863950 240.813 49.8641 -75.1162 46.0018 45.1032 155.408 -79.6682 149.775 -41.6962 ENERGY: 863950 2841.7183 12400.0171 6506.2325 266.2609 -120730.5751 1290.4923 0.0000 0.0000 31659.8698 -65765.9843 308.2991 -65551.6664 -65530.1416 309.4320 36.7670 46.4480 457893.8045 83.1839 81.4066 PRESSURE: 864000 404.375 11.7045 -336.65 11.7045 169.579 75.8292 -336.65 75.8292 342.188 GPRESSURE: 864000 392.715 1.87378 -157.904 74.0654 317.87 64.6588 -479.464 35.9339 382.991 PRESSAVG: 864000 -19.9199 -1.72894 -131.163 -1.72894 29.6223 -18.7311 -131.163 -18.7311 55.1561 GPRESSAVG: 864000 -19.6194 0.716195 -129.702 -7.23689 42.4145 -18.7538 -120.988 -17.1977 48.2198 TIMING: 864000 CPU: 3231.09, 0.0290069/step Wall: 3231.09, 0.0290069/step, 1.11193 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: 864000 2842.9983 12430.8406 6565.3330 262.9295 -120967.8807 1373.4925 0.0000 0.0000 31715.4741 -65776.8128 308.8405 -65556.6744 -65558.0966 308.9127 305.3805 364.5253 457600.1587 21.6195 23.6716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 864000 WRITING COORDINATES TO DCD FILE AT STEP 864000 WRITING COORDINATES TO RESTART FILE AT STEP 864000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 864000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 864050 142.509 221.707 -353.462 221.707 257.766 105.514 -353.462 105.514 352.37 GPRESSURE: 864050 102.857 427.717 -320.375 205.46 283.503 192.475 -497.277 83.0239 415.248 PRESSAVG: 864050 28.0919 83.3584 -173.476 83.3584 197.053 51.786 -173.476 51.786 71.543 GPRESSAVG: 864050 29.1881 85.2373 -182.488 80.9571 187.618 41.4541 -172.921 53.6311 77.2515 ENERGY: 864050 2875.8029 12411.2129 6550.0055 261.3794 -120937.1733 1297.6952 0.0000 0.0000 31727.9055 -65813.1720 308.9616 -65590.9325 -65598.9259 309.1261 250.8816 267.2029 456982.6589 98.8961 98.0193 PRESSURE: 864100 -345.255 -27.1336 206.582 -27.1336 51.9437 247.83 206.582 247.83 -141.092 GPRESSURE: 864100 -250.711 -78.8205 156.011 -171.444 67.3091 373.864 151.989 341.593 -178.28 PRESSAVG: 864100 10.1519 -57.5754 -138.782 -57.5754 -90.0889 78.0999 -138.782 78.0999 -40.0525 GPRESSAVG: 864100 6.26298 -52.8424 -129.977 -63.2803 -94.8407 79.1889 -149.59 77.7688 -34.948 ENERGY: 864100 2911.5102 12357.7511 6528.6236 254.2795 -120680.0999 1169.4608 0.0000 0.0000 31596.7931 -65861.6815 307.6848 -65641.0142 -65642.0472 308.7722 -144.8013 -120.5604 456980.2486 -39.9965 -41.1753 PRESSURE: 864150 284.625 -158.471 -167.396 -158.471 -121.986 -206.677 -167.396 -206.677 120.57 GPRESSURE: 864150 479.755 -93.3872 -178.363 -279.826 -122.679 -73.8631 213.873 -154.329 -49.3215 PRESSAVG: 864150 194.271 -33.283 -51.9659 -33.283 162.444 50.6928 -51.9659 50.6928 24.0137 GPRESSAVG: 864150 194.741 -47.3834 -45.6731 -28.2225 168.711 57.6893 -61.1185 51.6362 20.1013 ENERGY: 864150 2863.3983 12402.5976 6538.9089 259.5423 -120920.6067 1284.1997 0.0000 0.0000 31663.2728 -65908.6871 308.3322 -65690.1792 -65681.2919 309.1547 94.4029 102.5846 456424.7780 126.9097 127.8511 PRESSURE: 864200 99.7371 1.96529 -11.2944 1.96529 150.96 -188.827 -11.2944 -188.827 98.1058 GPRESSURE: 864200 51.4635 10.4706 50.8402 64.2808 240.603 -237.442 60.6905 -192.578 122.957 PRESSAVG: 864200 102.847 4.6588 -19.7365 4.6588 -95.6909 74.485 -19.7365 74.485 53.4141 GPRESSAVG: 864200 109.81 -1.224 -26.2721 1.1381 -104.216 63.0582 -9.26026 77.6127 53.5522 ENERGY: 864200 2874.5606 12483.4543 6541.7239 283.7017 -120882.8016 1325.1982 0.0000 0.0000 31513.6599 -65860.5029 306.8753 -65639.5453 -65642.9992 308.8090 116.2676 138.3411 456646.2773 20.1901 19.7155 PRESSURE: 864250 -218.933 70.8934 -82.869 70.8934 41.7807 -218.537 -82.869 -218.537 -307.924 GPRESSURE: 864250 -206.578 43.6106 -3.49478 20.7945 77.7594 -21.3919 -2.76149 -206.052 -274.931 PRESSAVG: 864250 -55.8173 23.3692 -44.4546 23.3692 88.7632 92.2409 -44.4546 92.2409 -33.6786 GPRESSAVG: 864250 -65.2745 24.5278 -32.487 24.6913 88.9539 99.9826 -46.2107 84.075 -26.746 ENERGY: 864250 2903.1098 12422.1086 6490.3474 270.3521 -120734.3844 1253.1585 0.0000 0.0000 31509.6726 -65885.6355 306.8365 -65660.7323 -65682.4542 308.5561 -161.6920 -134.5832 457100.2822 -0.2442 -1.0222 PRESSURE: 864300 -158.575 173.644 -15.56 173.644 -303.849 -26.0096 -15.56 -26.0096 441.031 GPRESSURE: 864300 -125.437 79.6374 50.6031 286.202 -229.852 -21.302 -125.367 -64.5141 459.973 PRESSAVG: 864300 108.112 5.79998 -24.3026 5.79998 -33.4752 28.9885 -24.3026 28.9885 12.7066 GPRESSAVG: 864300 113.322 0.986638 -31.7432 14.2458 -27.4548 40.1536 -19.9698 28.4919 8.35338 ENERGY: 864300 2855.3698 12406.5477 6530.8019 266.8842 -121046.0465 1337.8004 0.0000 0.0000 31850.0884 -65798.5541 310.1514 -65577.0237 -65581.5153 309.2302 -7.1309 34.8945 457085.6757 29.1144 31.4068 PRESSURE: 864350 -269.691 82.1913 146.104 82.1913 -91.2197 132.899 146.104 132.899 317.581 GPRESSURE: 864350 -239.751 77.511 131.052 -26.3929 -42.0023 99.4829 68.1768 51.8071 321.719 PRESSAVG: 864350 -76.8807 65.5984 198.933 65.5984 157.118 -48.7068 198.933 -48.7068 -20.3034 GPRESSAVG: 864350 -72.0768 77.9082 192.404 51.3341 159.482 -63.7356 209.491 -44.3469 -23.3065 ENERGY: 864350 2901.2178 12487.8155 6543.8634 272.0388 -120952.4773 1327.6925 0.0000 0.0000 31708.3580 -65711.4912 308.7712 -65487.2030 -65500.0539 309.0596 -14.4434 13.3218 456839.3729 19.9778 21.3663 LDB: TIME 3249.54 LOAD: AVG 2.66413 MAX 2.88894 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809573 LDB: TIME 3249.54 LOAD: AVG 2.66413 MAX 2.7166 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.809573 PRESSURE: 864400 384.879 -18.837 -157.968 -18.837 123.636 -67.0566 -157.968 -67.0566 109.724 GPRESSURE: 864400 351.726 134.751 -106.25 -185.36 290.832 -158.278 -57.4287 -40.4353 82.473 PRESSAVG: 864400 -109.863 109.013 -77.8531 109.013 -30.2063 74.2915 -77.8531 74.2915 66.811 GPRESSAVG: 864400 -109.135 104.537 -66.1622 117.431 -27.548 77.634 -86.8386 66.6794 66.4489 ENERGY: 864400 2818.6931 12344.5818 6550.8906 247.6083 -120922.7772 1359.5092 0.0000 0.0000 31847.4029 -65754.0913 310.1252 -65535.8052 -65522.5118 309.8120 206.0797 241.6769 456238.7447 -24.4195 -23.4113 PRESSURE: 864450 369.885 -40.8132 -151.016 -40.8132 110.502 -67.3621 -151.016 -67.3621 479.013 GPRESSURE: 864450 383.706 12.5654 -132.507 -5.62723 233.534 -18.5736 -61.951 137.502 421.346 PRESSAVG: 864450 208.365 -91.8541 36.3912 -91.8541 -43.0822 -38.1902 36.3912 -38.1902 85.9867 GPRESSAVG: 864450 207.983 -85.4216 27.6043 -93.5897 -42.7484 -36.135 35.1769 -26.3293 87.1239 ENERGY: 864450 2813.6378 12460.8512 6543.5850 257.5767 -121318.3461 1633.1236 0.0000 0.0000 31959.8537 -65649.7181 311.2203 -65424.3890 -65439.6023 310.3488 319.7998 346.1953 456582.2178 83.7566 84.1196 PRESSURE: 864500 -350.218 -82.9465 -446.087 -82.9465 -107.927 276.792 -446.087 276.792 -590.6 GPRESSURE: 864500 -255.992 -164.704 -494.645 -97.4969 -16.7248 286.881 -334.364 154.621 -691.159 PRESSAVG: 864500 102.418 71.8768 -63.1841 71.8768 90.485 41.3933 -63.1841 41.3933 54.8413 GPRESSAVG: 864500 100.039 61.4718 -54.9699 75.972 86.803 41.7065 -64.4342 21.7585 62.9478 TIMING: 864500 CPU: 3245.72, 0.0292753/step Wall: 3245.72, 0.0292753/step, 1.11815 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: 864500 2885.2743 12407.0153 6555.4390 275.1524 -120566.0474 990.2588 0.0000 0.0000 31749.8144 -65703.0932 309.1749 -65480.7572 -65482.5306 310.3759 -349.5815 -321.2921 457298.3509 82.5814 83.2634 PRESSURE: 864550 215.292 -289.739 19.3882 -289.739 -201.476 -85.8516 19.3882 -85.8516 -136.796 GPRESSURE: 864550 196.528 -257.855 -76.6372 -218.059 -95.2648 -183.178 -132.451 -65.6147 -145.793 PRESSAVG: 864550 -13.7714 -45.2781 112.663 -45.2781 49.5743 53.7616 112.663 53.7616 51.5122 GPRESSAVG: 864550 -6.71309 -39.4703 109.695 -44.7288 53.7152 44.0318 117.791 61.8746 53.1859 ENERGY: 864550 2869.4688 12524.5785 6509.3178 249.4356 -120800.5919 1191.5655 0.0000 0.0000 31695.8826 -65760.3431 308.6498 -65542.0466 -65529.2172 309.2302 -40.9936 -14.8432 456856.0015 29.1050 33.3960 PRESSURE: 864600 611.579 72.3238 -261.791 72.3238 -144.408 31.929 -261.791 31.929 -129.143 GPRESSURE: 864600 350.888 194.42 -263.738 103.857 15.0172 36.7947 -152.764 11.015 18.8233 PRESSAVG: 864600 -2.92299 -72.7407 -1.22854 -72.7407 -29.155 -59.2573 -1.22854 -59.2573 -51.8607 GPRESSAVG: 864600 -10.6058 -80.9361 5.81038 -75.6245 -18.1669 -51.5583 -15.3207 -58.184 -57.7389 ENERGY: 864600 2802.3334 12461.3011 6615.6896 260.7501 -120807.4298 1160.0365 0.0000 0.0000 31690.7773 -65816.5418 308.6000 -65596.8331 -65591.8636 308.4930 112.6758 128.2429 456115.9825 -27.9796 -28.8372 PRESSURE: 864650 -1.27837 76.5538 -44.8743 76.5538 50.9438 -208.366 -44.8743 -208.366 41.2787 GPRESSURE: 864650 -71.3329 -71.4323 -100.1 99.9564 136.061 -279.07 -2.49572 -215.876 95.0175 PRESSAVG: 864650 89.7395 -42.5076 -97.1723 -42.5076 50.304 -22.4262 -97.1723 -22.4262 97.5837 GPRESSAVG: 864650 89.7754 -47.3171 -112.875 -39.5483 42.6477 -21.4067 -82.1013 -23.4368 94.3494 ENERGY: 864650 2876.9641 12365.7070 6586.6261 245.3513 -121095.2677 1387.7479 0.0000 0.0000 31863.1218 -65769.7495 310.2783 -65550.2610 -65546.3833 309.3967 30.3147 53.2486 456506.1766 79.2091 75.5908 PRESSURE: 864700 -251.511 -260.039 -153.525 -260.039 184.892 43.8537 -153.525 43.8537 -143.9 GPRESSURE: 864700 -179.605 -155.163 -117.131 -183.803 161.879 69.9834 -188.223 236.751 -139.046 PRESSAVG: 864700 139.261 34.5032 39.6541 34.5032 85.8953 -166.224 39.6541 -166.224 -51.9695 GPRESSAVG: 864700 141.994 38.2675 49.9712 25.414 91.3697 -172.263 28.5323 -167.532 -56.5648 ENERGY: 864700 2891.0047 12429.5782 6603.1134 251.4910 -120915.1735 1203.4988 0.0000 0.0000 31851.9157 -65684.5717 310.1692 -65463.9226 -65465.8451 309.6137 -70.1730 -52.2575 457536.8222 57.7289 58.9330 PRESSURE: 864750 241.728 71.2646 -10.2889 71.2646 -169.309 338.974 -10.2889 338.974 225.955 GPRESSURE: 864750 234.476 -85.0911 26.2679 -19.193 -24.7383 245.743 -91.5578 305.563 138.832 PRESSAVG: 864750 181.686 74.0869 -78.7786 74.0869 -0.940053 -58.9556 -78.7786 -58.9556 22.8079 GPRESSAVG: 864750 181.947 68.7337 -78.7015 66.4025 -3.84946 -45.8836 -68.0483 -61.481 25.9722 ENERGY: 864750 2878.2464 12398.3553 6517.4677 278.8117 -121022.1046 1355.7559 0.0000 0.0000 31944.0808 -65649.3868 311.0667 -65431.9068 -65421.8073 309.4708 99.4581 116.1901 458029.0350 67.8511 68.0231 PRESSURE: 864800 207.172 -279.347 292.859 -279.347 134.757 -21.0703 292.859 -21.0703 -186.427 GPRESSURE: 864800 233.621 -213.985 348.537 -168.756 181.944 -21.6594 186.755 -161.347 -156.911 PRESSAVG: 864800 -189.389 -86.1287 41.5166 -86.1287 48.4145 80.1452 41.5166 80.1452 -61.2305 GPRESSAVG: 864800 -193.444 -85.1288 39.5536 -93.2598 52.2017 54.0876 31.4723 86.3282 -58.0365 ENERGY: 864800 2878.6076 12474.1109 6567.4212 269.3126 -121141.6626 1503.2930 0.0000 0.0000 31869.2388 -65579.6785 310.3379 -65361.7583 -65352.9044 310.0855 51.8341 86.2179 457505.7490 -67.4018 -66.4264 PRESSURE: 864850 -58.8837 162.928 -150.105 162.928 57.7446 -172.756 -150.105 -172.756 651.753 GPRESSURE: 864850 28.1824 -1.22505 -103.285 109.286 -10.2806 -75.7747 -160.467 -168.827 638.841 PRESSAVG: 864850 78.7954 11.4333 -60.8487 11.4333 107.183 -8.33302 -60.8487 -8.33302 -4.05938 GPRESSAVG: 864850 77.4122 12.5954 -66.1997 18.0518 105.283 17.3486 -49.9578 -11.3503 -1.13449 ENERGY: 864850 2917.9367 12485.8241 6557.5774 240.1482 -121073.6453 1440.0478 0.0000 0.0000 31807.2210 -65624.8901 309.7340 -65403.4423 -65403.6940 310.5082 216.8714 218.9143 457820.9421 60.6396 60.5203 PRESSURE: 864900 384.377 -269.959 -9.58114 -269.959 204.622 52.2261 -9.58114 52.2261 -169.49 GPRESSURE: 864900 295.74 -201.817 -65.9712 -271.655 264.744 16.984 -4.97596 -26.2881 -158.296 PRESSAVG: 864900 -14.2753 54.8764 33.0089 54.8764 -65.703 33.7813 33.0089 33.7813 26.4892 GPRESSAVG: 864900 -15.7762 54.0042 38.2295 53.3135 -71.323 24.4823 17.7491 31.36 24.941 ENERGY: 864900 2888.6914 12488.4463 6577.1443 260.4407 -120923.6116 1244.7852 0.0000 0.0000 31650.2224 -65813.8813 308.2051 -65592.4709 -65591.7802 309.2051 139.8366 134.0628 457812.3332 -17.8297 -20.7194 PRESSURE: 864950 405.806 -155.651 -310.864 -155.651 -21.2058 -273.806 -310.864 -273.806 82.318 GPRESSURE: 864950 424.349 24.7215 -244.721 -215.479 30.9904 -148.007 -336.802 -278.268 61.9711 PRESSAVG: 864950 314.301 -118.46 -42.6276 -118.46 82.137 27.7927 -42.6276 27.7927 93.9759 GPRESSAVG: 864950 321.746 -115.624 -48.7571 -116.141 83.0753 36.0192 -26.1735 39.2559 88.1442 ENERGY: 864950 2850.3152 12385.6958 6560.9491 266.4370 -120915.3941 1376.6119 0.0000 0.0000 31593.6518 -65881.7333 307.6543 -65660.2426 -65663.5057 308.5369 155.6393 172.4367 457698.7873 163.4712 164.3219 WRITING COORDINATES TO DCD FILE AT STEP 865000 WRITING COORDINATES TO RESTART FILE AT STEP 865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 865000 -191.347 -154.592 -102.41 -154.592 263.826 -182.619 -102.41 -182.619 -81.246 GPRESSURE: 865000 -122.503 -130.147 30.9783 -46.8771 176.93 -140.404 37.6361 -334.429 82.6305 PRESSAVG: 865000 -29.4084 -134.919 -6.32731 -134.919 -155.191 -83.868 -6.32731 -83.868 19.0964 GPRESSAVG: 865000 -31.9345 -129.017 4.32272 -138.483 -160.418 -85.3953 -16.9454 -82.4963 27.8842 TIMING: 865000 CPU: 3260.2, 0.0289484/step Wall: 3260.2, 0.0289484/step, 1.10165 hours remaining, 81780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 865000 2836.3357 12330.1226 6585.9215 250.0849 -121009.8558 1367.9159 0.0000 0.0000 31589.8449 -66049.6303 307.6172 -65830.6963 -65825.0545 307.8880 -2.9224 45.6858 457682.3196 -55.1676 -54.8227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 865000 PRESSURE: 865050 90.2687 86.18 -99.0724 86.18 -197.311 100.022 -99.0724 100.022 149.102 GPRESSURE: 865050 46.2961 163.847 -163.196 45.8369 -124.937 29.3758 -51.3536 57.9653 170.145 PRESSAVG: 865050 -34.6157 -33.0811 20.065 -33.0811 -154.655 -20.3556 20.065 -20.3556 51.9989 GPRESSAVG: 865050 -33.6992 -38.1958 26.1675 -24.8121 -149.152 -22.2828 18.6355 -30.919 47.5882 ENERGY: 865050 2867.1732 12309.5821 6547.9819 263.8726 -121068.7942 1392.0598 0.0000 0.0000 31626.8984 -66061.2263 307.9780 -65843.3287 -65837.0132 307.9477 14.0198 30.5014 457760.6257 -45.7572 -45.0878 PRESSURE: 865100 78.162 138.865 201.768 138.865 171.045 -281.792 201.768 -281.792 -126.648 GPRESSURE: 865100 77.0251 195.527 284.928 76.1159 209.523 -261.422 160.499 -249.617 -79.1108 PRESSAVG: 865100 140.85 -63.0436 -152.048 -63.0436 43.9998 17.9138 -152.048 17.9138 124.986 GPRESSAVG: 865100 140.063 -69.8272 -161.105 -62.5236 42.3367 11.6374 -145.296 12.888 131.941 ENERGY: 865100 2869.2322 12424.5034 6583.9269 276.1522 -121154.6878 1374.2091 0.0000 0.0000 31658.1089 -65968.5550 308.2819 -65747.7532 -65757.0110 309.1447 40.8532 69.1458 457616.0575 103.2786 104.7801 PRESSURE: 865150 -47.1305 325.45 -151.128 325.45 -324.341 495.726 -151.128 495.726 -679.248 GPRESSURE: 865150 12.4747 293.543 -269.764 350.408 -317.156 410.768 36.5931 440.057 -641.72 PRESSAVG: 865150 100.195 -105.368 -40.2241 -105.368 -115.497 11.286 -40.2241 11.286 -10.0113 GPRESSAVG: 865150 105.223 -101.775 -41.8137 -108.56 -117.385 28.1914 -45.707 8.71591 -15.7402 ENERGY: 865150 2885.3865 12328.3318 6584.7789 289.4692 -120833.2447 1128.3927 0.0000 0.0000 31752.1100 -65864.7756 309.1973 -65651.0104 -65634.4648 309.0446 -350.2399 -315.4669 458570.6407 -8.4377 -9.3006 PRESSURE: 865200 -152.606 -115.352 -62.9544 -115.352 -438 -25.2742 -62.9544 -25.2742 -115.898 GPRESSURE: 865200 -71.7417 -173.769 -186.282 -70.1414 -417.027 -167.011 -77.5472 27.2389 -150.685 PRESSAVG: 865200 -112.08 -52.5974 38.6703 -52.5974 23.1911 45.9441 38.6703 45.9441 32.9293 GPRESSAVG: 865200 -109.006 -58.6444 48.0998 -46.3376 27.9766 28.5073 27.7864 47.1518 36.1929 ENERGY: 865200 2928.2565 12404.5737 6618.1309 267.3474 -120915.6603 1142.6272 0.0000 0.0000 31681.5578 -65873.1668 308.5103 -65652.8057 -65658.4213 308.4716 -235.5017 -213.1510 459161.1084 -18.6534 -14.9455 PRESSURE: 865250 5.58166 110.917 -49.3044 110.917 -198.356 62.2578 -49.3044 62.2578 214.39 GPRESSURE: 865250 -32.5192 106.877 -84.2116 118.616 -70.0411 130.462 -6.3076 9.42457 180.898 PRESSAVG: 865250 114.394 -13.8173 -60.1992 -13.8173 -66.5559 29.4157 -60.1992 29.4157 6.48415 GPRESSAVG: 865250 104.74 -9.02422 -71.1277 -9.70414 -53.7193 33.6423 -61.3204 26.3845 8.83897 ENERGY: 865250 2797.5989 12426.6278 6617.3525 243.3255 -120834.5679 1261.0228 0.0000 0.0000 31760.1080 -65728.5324 309.2752 -65512.3889 -65501.8161 308.8111 7.2053 26.1126 459188.7448 18.1075 19.9533 PRESSURE: 865300 -609.339 -85.6147 185.094 -85.6147 235.509 305.653 185.094 305.653 -223.973 GPRESSURE: 865300 -615.934 -56.5593 138.599 -100.768 272.784 306.029 206.058 358.608 -170.925 PRESSAVG: 865300 -0.215505 19.1957 -64.8979 19.1957 87.92 111.54 -64.8979 111.54 -40.5629 GPRESSAVG: 865300 1.18698 20.1383 -72.2698 15.1641 78.3084 118.656 -57.6911 118.238 -36.0252 ENERGY: 865300 2846.2321 12455.3716 6636.0764 271.5429 -120963.1424 1361.6347 0.0000 0.0000 31733.2520 -65659.0326 309.0137 -65435.7136 -65453.0441 308.9891 -199.2676 -171.3583 458979.8044 15.7139 14.4901 PRESSURE: 865350 243.795 239.745 -104.217 239.745 -232.136 55.2683 -104.217 55.2683 538.584 GPRESSURE: 865350 270.624 202.329 -125.681 224.99 -174.229 4.23988 -59.5995 76.8044 520.443 PRESSAVG: 865350 -73.3229 -47.183 76.8976 -47.183 57.0136 67.132 76.8976 67.132 -101.543 GPRESSAVG: 865350 -70.4543 -49.1189 78.0405 -52.4789 55.8839 63.1512 73.0828 67.8072 -107.006 ENERGY: 865350 2825.5601 12282.5493 6588.9685 279.6059 -120935.3918 1436.7336 0.0000 0.0000 31763.7339 -65758.2405 309.3105 -65539.8035 -65533.3231 309.0219 183.4142 205.6127 458235.6906 -39.2842 -40.5253 PRESSURE: 865400 142.421 154.607 103.265 154.607 -117.078 72.1949 103.265 72.1949 97.9609 GPRESSURE: 865400 104.269 207.911 65.3146 177.762 -86.1735 158.594 56.7389 -22.1359 199.203 PRESSAVG: 865400 125.065 78.7874 4.74916 78.7874 -135.511 0.662251 4.74916 0.662251 27.7795 GPRESSAVG: 865400 114.213 80.5034 9.98045 76.6227 -136.788 2.47176 -2.37267 -5.78041 33.975 ENERGY: 865400 2951.3145 12278.1473 6574.7166 277.8587 -120775.1197 1359.5534 0.0000 0.0000 31705.4341 -65628.0951 308.7428 -65407.0875 -65413.6968 308.6850 41.1014 72.4329 458607.3795 5.7778 3.8000 PRESSURE: 865450 71.2866 15.2032 269.37 15.2032 145.538 -201.39 269.37 -201.39 128.537 GPRESSURE: 865450 107.251 28.8015 313.471 51.3836 125.346 -201.603 346.58 -266.313 191.213 PRESSAVG: 865450 -24.1476 106.871 11.1772 106.871 52.0079 -12.3769 11.1772 -12.3769 52.9707 GPRESSAVG: 865450 -20.2697 122.372 13.3875 79.9852 47.9597 -11.6512 18.2485 -5.72944 55.89 ENERGY: 865450 2896.7010 12311.5822 6587.3617 247.9145 -121038.4687 1544.0051 0.0000 0.0000 31756.6969 -65694.2073 309.2420 -65475.4373 -65471.4670 309.4412 115.1207 141.2698 458344.5567 26.9436 27.8600 PRESSURE: 865500 341.422 261.466 267.449 261.466 -134.162 146.449 267.449 146.449 37.7272 GPRESSURE: 865500 368.012 246.585 211.011 217.114 -149.051 66.2754 299.354 14.0165 111.274 PRESSAVG: 865500 108.539 69.6863 41.3658 69.6863 -30.827 51.8008 41.3658 51.8008 54.9575 GPRESSAVG: 865500 106.645 64.8225 37.0591 85.2197 -29.0923 45.5173 40.9041 44.4503 53.0199 TIMING: 865500 CPU: 3274.68, 0.0289713/step Wall: 3274.68, 0.0289713/step, 1.0985 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: 865500 2868.1839 12301.4629 6571.3267 275.7246 -121088.8748 1503.7620 0.0000 0.0000 31777.0477 -65791.3670 309.4401 -65573.7605 -65565.0150 309.8483 81.6625 110.0781 458437.1302 44.2233 43.5242 PRESSURE: 865550 102.947 123.972 -198.643 123.972 123.593 -176.9 -198.643 -176.9 14.5086 GPRESSURE: 865550 183.022 32.3206 -220.741 40.9337 148.914 -199.953 -197.324 -179.208 -23.8241 PRESSAVG: 865550 45.9191 115.451 -97.0981 115.451 27.7701 -77.8439 -97.0981 -77.8439 -5.09381 GPRESSAVG: 865550 56.4383 111.743 -92.6084 129.895 22.1461 -67.6063 -95.2903 -91.4213 -6.04649 ENERGY: 865550 2943.5264 12287.8510 6611.9208 289.0887 -120876.3161 1349.8783 0.0000 0.0000 31600.1963 -65793.8545 307.7180 -65573.5088 -65578.0561 308.9570 80.3494 102.7038 458922.7246 22.8651 24.1793 PRESSURE: 865600 -346.615 361.501 -44.1619 361.501 -80.412 -145.631 -44.1619 -145.631 -394.776 GPRESSURE: 865600 -344.316 560.947 -125.991 322.671 -141.853 -256.838 24.9284 -43.4212 -274.378 PRESSAVG: 865600 71.259 27.2047 -69.2988 27.2047 32.2254 -27.131 -69.2988 -27.131 29.8827 GPRESSAVG: 865600 70.3322 20.6487 -70.3837 14.8607 27.9119 -39.7694 -70.1163 -18.9105 37.2653 ENERGY: 865600 2912.4960 12367.9767 6572.9569 260.2460 -120844.5779 1257.9599 0.0000 0.0000 31742.7343 -65730.2082 309.1060 -65515.6375 -65494.5722 308.5175 -273.9344 -253.5155 458869.4732 44.4557 45.1698 PRESSURE: 865650 119.473 -94.3125 43.3655 -94.3125 287.205 -251.576 43.3655 -251.576 35.8029 GPRESSURE: 865650 175.621 -30.0759 27.2784 -194.694 210.392 -103.403 -9.88459 -306.654 121.579 PRESSAVG: 865650 -14.6526 -4.55608 46.3385 -4.55608 8.30298 -15.0993 46.3385 -15.0993 27.6075 GPRESSAVG: 865650 -9.92163 8.16834 49.6452 -5.15647 8.61913 -8.85188 53.4501 -15.8152 31.6332 ENERGY: 865650 2864.5412 12367.4109 6534.0178 265.8392 -120999.9115 1413.4938 0.0000 0.0000 31862.3133 -65692.2953 310.2704 -65475.5539 -65463.5145 309.2126 147.4939 169.1973 459171.8309 7.0860 10.1102 PRESSURE: 865700 -341.105 67.8893 -162.718 67.8893 346.979 58.2009 -162.718 58.2009 -429.538 GPRESSURE: 865700 -348.069 -4.22363 -217.495 58.6235 385.512 -88.0802 -104.338 57.1684 -388.197 PRESSAVG: 865700 57.856 -82.3427 156.83 -82.3427 40.2896 -61.522 156.83 -61.522 -44.6709 GPRESSAVG: 865700 59.0419 -105.378 153.262 -73.799 47.2438 -64.5391 141.959 -58.5955 -51.0106 ENERGY: 865700 2928.2225 12307.6449 6541.3753 251.5171 -121086.7044 1455.0646 0.0000 0.0000 31835.5801 -65767.2997 310.0101 -65546.9482 -65547.3809 309.7636 -141.2215 -116.9181 459828.0690 17.8249 18.4250 PRESSURE: 865750 72.3351 -15.8428 160.639 -15.8428 -134.602 6.95973 160.639 6.95973 4.27768 GPRESSURE: 865750 168.396 -68.9368 190.302 -71.5838 -99.9509 72.9382 188.99 -62.5152 -53.9548 PRESSAVG: 865750 -8.96164 -102.296 -211.927 -102.296 129.373 125.892 -211.927 125.892 11.2443 GPRESSAVG: 865750 -4.09677 -92.5105 -203.85 -113.134 130.312 134.585 -215.266 128.836 9.48949 ENERGY: 865750 2884.9595 12332.0144 6572.5822 271.7774 -121038.0645 1424.2870 0.0000 0.0000 31722.9464 -65829.4976 308.9133 -65610.4440 -65606.2208 309.2838 -19.3297 4.8300 459545.1890 43.8851 45.2350 PRESSURE: 865800 27.9205 -90.1642 -144.852 -90.1642 -92.6373 9.89013 -144.852 9.89013 -440.481 GPRESSURE: 865800 121.894 -132.21 -24.4436 34.3023 -80.1163 34.7629 -98.5782 24.566 -438.821 PRESSAVG: 865800 -75.4361 29.7702 -9.16915 29.7702 50.2731 29.6233 -9.16915 29.6233 -5.80609 GPRESSAVG: 865800 -73.256 40.1414 -14.0017 29.2367 51.0626 36.83 3.51617 21.0507 -4.85626 ENERGY: 865800 2931.9573 12328.2719 6595.6339 241.8266 -120824.7141 1190.7167 0.0000 0.0000 31744.0970 -65792.2107 309.1193 -65570.8647 -65577.5907 308.5595 -168.3993 -132.3478 459392.0136 -10.3230 -9.0166 PRESSURE: 865850 -233.435 -127.167 85.4101 -127.167 183.499 244.183 85.4101 244.183 -379.162 GPRESSURE: 865850 -37.4269 -29.9498 13.8637 -237.694 43.1396 124.751 -12.8976 252.563 -351.292 PRESSAVG: 865850 -69.7189 -39.6861 -95.9342 -39.6861 -24.3214 43.9897 -95.9342 43.9897 8.00334 GPRESSAVG: 865850 -73.0125 -43.6816 -100.999 -36.6549 -22.1174 52.3308 -91.7209 35.3145 8.00864 ENERGY: 865850 2917.9060 12312.8589 6546.4621 254.1143 -120913.7647 1397.3459 0.0000 0.0000 31628.3421 -65856.7354 307.9921 -65635.2802 -65640.1238 308.7166 -143.0328 -115.1932 459127.5451 -28.6790 -29.0404 PRESSURE: 865900 102.579 -176.99 -31.4969 -176.99 -8.63543 37.4613 -31.4969 37.4613 46.9226 GPRESSURE: 865900 119.114 -414.65 -60.4722 -213.823 56.8016 184.444 -10.4013 133.274 33.98 PRESSAVG: 865900 -89.32 -128.724 -41.5483 -128.724 -70.2571 10.4257 -41.5483 10.4257 0.970763 GPRESSAVG: 865900 -83.1118 -137.963 -41.7469 -114.618 -67.7887 2.91383 -45.7126 23.6555 2.749 ENERGY: 865900 2802.0051 12395.2637 6544.1882 260.1708 -120650.2807 1167.5780 0.0000 0.0000 31793.8573 -65687.2175 309.6038 -65467.8793 -65463.5964 309.4845 46.9554 69.9653 459663.6769 -52.8688 -49.3838 PRESSURE: 865950 -174.92 -79.1398 -63.9895 -79.1398 227.137 94.8453 -63.9895 94.8453 -196.279 GPRESSURE: 865950 -64.983 97.1484 -80.0893 -118.78 185.763 110.034 -115.387 180.677 -159.891 PRESSAVG: 865950 -181.296 -44.2064 -68.8908 -44.2064 -96.3381 99.2242 -68.8908 99.2242 -66.1848 GPRESSAVG: 865950 -184.428 -33.9932 -74.5961 -51.4577 -92.6789 96.3914 -66.9786 98.4192 -64.2848 ENERGY: 865950 2916.3319 12315.2293 6554.4603 273.7182 -120776.5930 1312.4379 0.0000 0.0000 31807.7283 -65596.6872 309.7389 -65374.5556 -65379.4250 309.0343 -48.0206 -13.0371 460266.9865 -114.6062 -113.7973 PRESSURE: 866000 -208.477 346.166 107.457 346.166 26.8864 -276.857 107.457 -276.857 157.952 GPRESSURE: 866000 -116.535 258.406 154.151 279.321 126.498 -200.326 90.2654 -250.48 82.5286 PRESSAVG: 866000 126.191 80.6458 69.406 80.6458 -33.8159 129.36 69.406 129.36 7.13158 GPRESSAVG: 866000 134.15 79.0449 76.799 85.3905 -39.0412 118.958 63.5379 133.963 15.5995 TIMING: 866000 CPU: 3289.14, 0.0289192/step Wall: 3289.14, 0.0289192/step, 1.0925 hours remaining, 81736 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 866000 2856.5791 12411.4729 6580.8707 263.8728 -121069.7658 1428.0476 0.0000 0.0000 31909.4581 -65619.4647 310.7295 -65395.3701 -65406.4097 310.4845 -7.8794 30.8305 458642.6401 33.1690 36.9027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 866000 WRITING COORDINATES TO DCD FILE AT STEP 866000 WRITING COORDINATES TO RESTART FILE AT STEP 866000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 866000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 866050 -60.2497 69.8406 -42.9056 69.8406 248.82 213.579 -42.9056 213.579 -298.857 GPRESSURE: 866050 -137.504 2.97808 -93.4994 192.233 319.691 210.988 66.5702 143.021 -208.292 PRESSAVG: 866050 114.984 -38.0826 -37.753 -38.0826 67.7308 24.2318 -37.753 24.2318 40.2101 GPRESSAVG: 866050 116.629 -50.2044 -34.6447 -42.2351 68.1367 32.1931 -29.5367 21.08 35.5395 ENERGY: 866050 2801.2905 12413.4754 6593.3887 277.7606 -120759.6019 1257.9101 0.0000 0.0000 31872.8810 -65542.8957 310.3733 -65319.9378 -65328.8410 310.2166 -36.7621 -8.7017 458893.1868 74.3083 73.4352 PRESSURE: 866100 566.706 -129.014 -166.432 -129.014 225.351 179.039 -166.432 179.039 325.838 GPRESSURE: 866100 592.03 -34.1089 -152.184 -11.4959 204.158 158.433 -118.871 239.071 399.271 PRESSAVG: 866100 329.904 -97.2204 -34.0701 -97.2204 63.5033 39.8496 -34.0701 39.8496 -53.1776 GPRESSAVG: 866100 332.376 -87.3391 -31.5317 -94.3981 63.9921 36.995 -41.4772 48.5195 -53.2118 ENERGY: 866100 2921.4076 12527.9961 6558.8359 250.4066 -120988.6495 1441.4882 0.0000 0.0000 31807.6310 -65480.8841 309.7380 -65259.9237 -65260.1540 310.8967 372.6317 398.4865 457793.2991 113.4098 114.3854 PRESSURE: 866150 -566.093 -104.19 28.6854 -104.19 -95.5667 121.793 28.6854 121.793 -345.552 GPRESSURE: 866150 -511.344 -72.7746 5.73408 -191.043 -67.3734 -20.4878 -102.79 90.384 -376.123 PRESSAVG: 866150 254.106 -31.4008 50.2455 -31.4008 169.294 -36.3686 50.2455 -36.3686 104.039 GPRESSAVG: 866150 252.728 -26.3368 50.3874 -29.2763 159.961 -20.2565 60.0321 -51.1799 105.861 ENERGY: 866150 2942.7638 12246.2865 6571.4832 256.2508 -120702.6327 1295.3295 0.0000 0.0000 31930.9271 -65459.5918 310.9386 -65241.3297 -65232.8783 310.8477 -335.7372 -318.2802 457867.8460 175.8129 172.8502 PRESSURE: 866200 235.816 105.161 -33.4989 105.161 -86.8494 -60.6722 -33.4989 -60.6722 -46.0518 GPRESSURE: 866200 147.171 52.7443 -148.796 108.132 -25.3027 -107.661 31.2927 -72.7732 69.5413 PRESSAVG: 866200 192.551 -17.6386 65.3928 -17.6386 89.2746 -60.294 65.3928 -60.294 46.0984 GPRESSAVG: 866200 192.434 -24.7871 59.1321 -25.8729 95.1908 -75.1956 57.2966 -55.1031 36.7892 ENERGY: 866200 2900.6360 12397.9619 6567.7740 262.3368 -120683.1889 1358.8720 0.0000 0.0000 31693.3286 -65502.2796 308.6249 -65279.7791 -65285.0086 310.4811 34.3048 63.8032 458153.5384 109.3078 108.1380 PRESSURE: 866250 -579.499 -136.566 -99.1504 -136.566 -333.141 -260.469 -99.1504 -260.469 -255.004 GPRESSURE: 866250 -489.225 -140.991 -76.5339 -55.1822 -313.314 -232.761 -51.5281 6.99042 -306 PRESSAVG: 866250 -134.062 20.5777 -11.3531 20.5777 -10.5054 84.7177 -11.3531 84.7177 -32.4162 GPRESSAVG: 866250 -130.497 8.32387 -2.98546 37.4749 -14.3134 92.0027 -12.4183 91.5528 -27.5611 ENERGY: 866250 2897.3776 12381.1183 6521.7857 267.3767 -120406.6910 1049.8477 0.0000 0.0000 31660.8043 -65628.3806 308.3082 -65405.1470 -65414.0587 309.5375 -389.2147 -369.5130 458887.0464 -58.9947 -57.4573 PRESSURE: 866300 117.081 97.7242 139.274 97.7242 -73.2061 206.259 139.274 206.259 455.31 GPRESSURE: 866300 296.863 199.903 148.613 -19.8286 0.245382 155.714 86.7143 133.192 291.976 PRESSAVG: 866300 -47.2406 17.7419 115.406 17.7419 -260.12 -53.7198 115.406 -53.7198 -85.6226 GPRESSAVG: 866300 -47.4696 11.1014 117.65 6.42764 -259.02 -59.5761 123.683 -61.5524 -85.4718 ENERGY: 866300 2828.7972 12420.1008 6523.7018 274.8110 -120593.9812 1220.6617 0.0000 0.0000 31630.6111 -65695.2976 308.0142 -65478.4698 -65465.5731 308.2476 166.3951 196.3615 458465.6357 -130.9944 -130.6539 PRESSURE: 866350 -295.231 -85.3014 -168.03 -85.3014 128.909 -164.562 -168.03 -164.562 -84.5348 GPRESSURE: 866350 -360.847 -27.2178 -148.861 -98.0671 98.77 -88.0738 -298.874 -36.4643 79.6262 PRESSAVG: 866350 -71.5077 -126.329 -24.3536 -126.329 -109.121 -14.5323 -24.3536 -14.5323 -53.0133 GPRESSAVG: 866350 -68.1482 -113.765 -26.1172 -125.035 -121.85 -11.1076 -28.4328 -9.3413 -54.5697 ENERGY: 866350 2889.9083 12336.3424 6503.3815 254.4645 -120718.4559 1239.4074 0.0000 0.0000 31928.3752 -65566.5766 310.9137 -65348.2903 -65339.5440 309.3145 -83.6187 -60.8170 459028.0276 -77.8806 -81.5226 PRESSURE: 866400 -223.364 -154.792 58.8782 -154.792 309.35 177.559 58.8782 177.559 217.799 GPRESSURE: 866400 -87.4179 -275.138 76.2649 -157.625 270.331 205.453 -57.926 298.961 185.509 PRESSAVG: 866400 94.6848 22.3158 -25.3495 22.3158 -89.9414 -29.3291 -25.3495 -29.3291 -33.9574 GPRESSAVG: 866400 93.7531 15.1524 -39.4437 30.8426 -82.2839 -28.0811 -23.9329 -29.1223 -38.1487 ENERGY: 866400 2904.5429 12302.8323 6617.6458 275.0672 -120579.1990 1238.2673 0.0000 0.0000 31671.5125 -65569.3310 308.4124 -65349.0338 -65346.3503 309.9085 101.2618 122.8074 459092.5190 -9.7380 -8.8932 PRESSURE: 866450 -8.50195 -344.164 29.366 -344.164 412.83 402.82 29.366 402.82 -136.751 GPRESSURE: 866450 19.8561 -255.511 53.0292 -344.085 484.688 381.547 -26.3742 380.929 -138.16 PRESSAVG: 866450 -96.5287 34.3611 31.1401 34.3611 -258.557 100.335 31.1401 100.335 7.32875 GPRESSAVG: 866450 -97.5341 38.6449 45.2405 31.918 -258.383 101.29 37.7924 111.421 4.94346 ENERGY: 866450 2893.3000 12230.3007 6552.7586 259.8746 -120525.7012 1246.5525 0.0000 0.0000 31653.4691 -65689.4458 308.2367 -65467.6931 -65467.7909 308.4743 89.1924 122.1282 458783.0745 -115.9190 -116.9912 PRESSURE: 866500 105.16 150.604 -0.208581 150.604 102.501 267.964 -0.208581 267.964 -869.087 GPRESSURE: 866500 140.397 133.352 -68.848 2.38934 26.1233 227.354 -134.569 311.519 -749.958 PRESSAVG: 866500 0.762437 -25.3476 -8.11033 -25.3476 194.315 41.4972 -8.11033 41.4972 -36.0407 GPRESSAVG: 866500 -2.05327 -14.6122 -11.6902 -40.3735 190.028 35.5534 -17.3372 19.871 -35.792 TIMING: 866500 CPU: 3303.6, 0.0289072/step Wall: 3303.6, 0.0289072/step, 1.08803 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: 866500 2849.3688 12458.3661 6456.5696 251.6461 -120765.6552 1114.9338 0.0000 0.0000 32071.4118 -65563.3591 312.3066 -65344.2290 -65337.3693 309.7403 -220.4754 -194.4794 458543.6205 53.0123 50.7276 PRESSURE: 866550 271.596 -80.5146 74.3623 -80.5146 -669.722 -164.129 74.3623 -164.129 -202.573 GPRESSURE: 866550 299.639 -79.4605 45.2533 -46.1475 -564.415 -210.112 112.269 -148.107 -270.074 PRESSAVG: 866550 34.2911 -113.234 -20.4167 -113.234 -59.6061 -3.04198 -20.4167 -3.04198 -29.126 GPRESSAVG: 866550 28.094 -119.15 -24.8149 -103.126 -56.3416 -7.42654 -23.9865 9.34867 -31.1432 ENERGY: 866550 2869.6647 12337.6004 6560.4395 269.8783 -121072.5436 1481.4952 0.0000 0.0000 32006.0066 -65547.4589 311.6697 -65328.6439 -65317.4216 311.4974 -200.2328 -178.2834 457886.3505 -18.1470 -19.7969 PRESSURE: 866600 72.3487 -260.429 27.456 -260.429 97.7762 -75.0588 27.456 -75.0588 -9.84376 GPRESSURE: 866600 93.0551 -428.841 -44.3367 -279.218 143.589 -149.581 89.5028 46.3634 8.52604 PRESSAVG: 866600 -7.98847 -81.5383 28.3417 -81.5383 213.052 6.36528 28.3417 6.36528 64.9679 GPRESSAVG: 866600 -9.83657 -87.774 28.8197 -71.6727 204.4 17.7046 30.8054 3.19672 71.8531 ENERGY: 866600 2903.9019 12403.0400 6544.7916 255.8665 -120778.7959 1157.2920 0.0000 0.0000 31797.0526 -65716.8513 309.6349 -65490.5211 -65506.2830 310.8976 53.4270 81.7233 458351.3195 90.0106 88.8056 PRESSURE: 866650 259.821 55.8698 -229.592 55.8698 -60.6314 13.3021 -229.592 13.3021 -209.263 GPRESSURE: 866650 385.277 -70.6768 -246.941 152.704 -171.083 -2.04616 -254.743 69.13 -124.539 PRESSAVG: 866650 -203.606 -62.2787 34.035 -62.2787 -148.572 17.8256 34.035 17.8256 -32.3884 GPRESSAVG: 866650 -197.702 -70.0813 33.9023 -58.6081 -144.821 4.03881 27.9297 15.7428 -33.1955 ENERGY: 866650 2919.6279 12314.5776 6583.8717 277.6787 -120982.8842 1470.5062 0.0000 0.0000 31854.3833 -65562.2389 310.1932 -65337.9419 -65348.1301 309.9611 -3.3575 29.8850 458493.7253 -128.1887 -125.2396 PRESSURE: 866700 -198.428 190.542 168.226 190.542 -650.804 162.154 168.226 162.154 -115.493 GPRESSURE: 866700 -332.695 64.2458 146.186 243.541 -501.527 157.443 207.035 123.654 -79.802 PRESSAVG: 866700 233.934 78.1528 24.5754 78.1528 97.6583 -8.12334 24.5754 -8.12334 -25.0195 GPRESSAVG: 866700 226.772 90.8643 19.1158 79.8699 101.315 -3.45073 37.2918 -6.51104 -16.3539 ENERGY: 866700 2945.8436 12337.3495 6548.4843 254.0161 -120816.7733 1113.7316 0.0000 0.0000 32047.8776 -65569.4707 312.0774 -65347.7058 -65346.7429 310.9234 -321.5752 -304.6747 458063.8998 102.1910 103.9111 PRESSURE: 866750 49.2487 -165.832 -76.3008 -165.832 178.519 5.77198 -76.3008 5.77198 16.4561 GPRESSURE: 866750 161.895 -164.067 72.4189 -103.271 110.705 -11.1054 0.248169 49.2562 82.6605 PRESSAVG: 866750 -134.056 -15.6305 86.1091 -15.6305 47.938 107.233 86.1091 107.233 -18.4858 GPRESSAVG: 866750 -137.429 -17.0987 94.334 -17.6154 47.4199 109.39 79.9351 112.775 -19.3727 ENERGY: 866750 2964.8276 12415.5019 6602.7513 268.8328 -120892.1838 1398.7704 0.0000 0.0000 31777.8912 -65463.6087 309.4483 -65237.1038 -65254.7676 310.5939 81.4080 118.4203 458074.8736 -34.8679 -36.4605 PRESSURE: 866800 -221.148 216.984 -51.5924 216.984 -162.35 -45.9104 -51.5924 -45.9104 -152.235 GPRESSURE: 866800 -311.289 225.316 -135.918 122.137 -89.7456 113.669 -69.4429 -91.7446 -122.793 PRESSAVG: 866800 50.9644 -25.9283 105.393 -25.9283 18.8096 43.2069 105.393 43.2069 92.2093 GPRESSAVG: 866800 57.6021 -26.736 97.6797 -33.8572 14.5945 48.3848 103.219 45.8745 91.3847 ENERGY: 866800 2840.5650 12444.4902 6577.3156 268.8749 -121045.3281 1272.6919 0.0000 0.0000 32048.0733 -65593.3172 312.0793 -65374.3846 -65357.3900 311.2414 -178.5775 -174.6093 458258.6586 53.9944 54.5271 PRESSURE: 866850 -262.902 80.1566 -242.381 80.1566 253.421 -112.655 -242.381 -112.655 -194.194 GPRESSURE: 866850 -151.062 66.7381 -221.32 2.13554 268.858 -89.6001 -45.7916 -214.278 -210.824 PRESSAVG: 866850 166.053 -19.8335 -58.8172 -19.8335 -77.9646 -93.0884 -58.8172 -93.0884 -28.0152 GPRESSAVG: 866850 166.001 -13.1461 -50.2197 -14.4097 -66.835 -92.2336 -56.8463 -92.5006 -32.9953 ENERGY: 866850 2848.1509 12606.6026 6584.1571 266.4055 -121096.8630 1469.1127 0.0000 0.0000 31769.1673 -65553.2669 309.3634 -65328.1708 -65337.4465 310.1639 -67.8917 -31.0093 459039.5416 20.0243 22.0571 PRESSURE: 866900 -73.4708 -181.282 33.3971 -181.282 -445.043 -438.762 33.3971 -438.762 -168.899 GPRESSURE: 866900 -118.762 -174.193 122.308 -201.673 -368.754 -493.297 15.2337 -326.75 -153.867 PRESSAVG: 866900 91.0508 103.715 70.6231 103.715 -19.3589 -115.832 70.6231 -115.832 15.8433 GPRESSAVG: 866900 94.2628 117.383 70.775 106.485 -21.5066 -117.919 82.9707 -127.057 19.6077 ENERGY: 866900 2931.1563 12471.7315 6561.0339 270.7450 -121020.3779 1327.8884 0.0000 0.0000 31876.8916 -65580.9313 310.4124 -65360.3115 -65352.8354 310.1861 -229.1373 -213.7943 458184.0539 29.1784 30.7880 PRESSURE: 866950 174.248 -132.043 162.994 -132.043 31.7389 -262.709 162.994 -262.709 -76.9775 GPRESSURE: 866950 247.792 -83.3222 135.106 -260.329 39.4173 -294.941 180.149 -222.812 -92.4271 PRESSAVG: 866950 68.2253 30.5479 112.765 30.5479 -125.689 -61.5534 112.765 -61.5534 38.9114 GPRESSAVG: 866950 67.9909 21.3443 100.983 26.1799 -125.357 -69.4407 117.496 -53.921 35.3944 ENERGY: 866950 2873.4743 12479.9056 6541.4109 257.0314 -120815.1982 1171.6699 0.0000 0.0000 31877.2692 -65614.4369 310.4161 -65391.3793 -65394.9973 309.9473 43.0032 64.9275 458425.4114 -6.1842 -7.3239 PRESSURE: 867000 218.824 -259.959 105.016 -259.959 289.214 152.56 105.016 152.56 8.11704 GPRESSURE: 867000 237.581 -217.927 35.5007 -119.899 297.071 163.086 57.237 173.667 101.431 PRESSAVG: 867000 78.3842 -113.877 -65.6449 -113.877 1.42308 -112.378 -65.6449 -112.378 -113.329 GPRESSAVG: 867000 69.8389 -118.558 -69.4801 -110.767 3.00838 -109.158 -65.5073 -113.111 -108.027 TIMING: 867000 CPU: 3318.04, 0.0288906/step Wall: 3318.04, 0.0288906/step, 1.0834 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: 867000 2868.9739 12442.7300 6493.8428 254.1052 -121177.6728 1528.0205 0.0000 0.0000 31847.4056 -65742.5948 310.1253 -65520.6826 -65522.3492 309.9845 172.0519 212.0276 457592.5819 -11.1740 -11.7265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 867000 WRITING COORDINATES TO DCD FILE AT STEP 867000 WRITING COORDINATES TO RESTART FILE AT STEP 867000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 867000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 867050 -316.601 531.591 110.562 531.591 -366.497 123.403 110.562 123.403 293.685 GPRESSURE: 867050 -289.694 425.307 180.747 533.298 -358.176 76.4791 165.079 -132.089 330.366 PRESSAVG: 867050 182.647 42.3206 25.794 42.3206 -25.2784 -18.1749 25.794 -18.1749 73.9719 GPRESSAVG: 867050 181.974 43.9992 22.2599 45.7493 -27.3705 -20.1071 35.2126 -20.5473 72.5549 ENERGY: 867050 2876.3659 12475.3767 6544.4481 246.5044 -121140.4476 1331.1030 0.0000 0.0000 31933.5817 -65733.0679 310.9644 -65512.2427 -65509.0096 310.8573 -129.8045 -105.8347 457444.9516 77.1134 75.7194 PRESSURE: 867100 155.285 62.4327 -58.5971 62.4327 57.9013 6.84654 -58.5971 6.84654 622.376 GPRESSURE: 867100 270.642 94.6486 70.3185 100.183 5.62722 141.934 -50.2385 -71.909 586.87 PRESSAVG: 867100 97.7906 -41.8793 88.0841 -41.8793 123.575 -87.0875 88.0841 -87.0875 97.3961 GPRESSAVG: 867100 110.944 -35.8785 97.2063 -41.1703 123.644 -84.6232 81.2495 -85.7917 80.793 ENERGY: 867100 2948.5979 12317.0796 6514.2360 256.6373 -121135.3496 1506.3704 0.0000 0.0000 31916.6272 -65675.8012 310.7993 -65454.7762 -65456.0154 309.9245 278.5206 287.7131 456930.9167 106.2538 105.1270 PRESSURE: 867150 -361.794 218.125 418.629 218.125 23.6296 46.7732 418.629 46.7732 -313.914 GPRESSURE: 867150 -483.646 213.548 489.209 169.459 41.8946 143.348 340.089 -162.238 -155.823 PRESSAVG: 867150 54.3735 -24.106 -31.5661 -24.106 279.829 20.0216 -31.5661 20.0216 -45.3124 GPRESSAVG: 867150 46.3728 -29.5626 -30.0717 -26.008 284.239 19.5171 -32.4746 23.1889 -36.6871 ENERGY: 867150 2915.9899 12381.4179 6586.5654 259.6196 -120867.7600 1277.5633 0.0000 0.0000 31735.9785 -65710.6254 309.0402 -65491.9531 -65481.4762 309.4699 -217.3594 -199.1917 457248.7998 96.2967 97.9748 PRESSURE: 867200 69.6062 153.561 83.477 153.561 172.273 -369.699 83.477 -369.699 -53.1161 GPRESSURE: 867200 213.544 263.704 111.733 224.582 33.3521 -262.696 -108.519 -329.816 -4.18329 PRESSAVG: 867200 56.4624 9.10496 69.3827 9.10496 7.34694 -18.4083 69.3827 -18.4083 88.4158 GPRESSAVG: 867200 58.0567 14.8024 70.8451 17.1257 1.55893 -17.9533 67.9963 -26.6866 90.152 ENERGY: 867200 2911.5158 12389.9610 6619.7631 259.4878 -121085.7341 1351.9885 0.0000 0.0000 31656.1968 -65896.8212 308.2633 -65675.4830 -65677.9511 309.2945 62.9209 80.9042 456859.2459 50.7417 49.9226 PRESSURE: 867250 364.628 149.612 138.607 149.612 0.012464 166.803 138.607 166.803 81.2042 GPRESSURE: 867250 452.935 210.954 178.247 -5.91047 54.6412 125.968 158.451 217.568 22.6712 PRESSAVG: 867250 169.705 6.4841 19.5445 6.4841 -44.9549 -41.3803 19.5445 -41.3803 2.92251 GPRESSAVG: 867250 169.62 -4.6442 31.423 0.892053 -47.9483 -45.3902 10.2301 -39.6041 3.31611 ENERGY: 867250 2941.3408 12284.7256 6591.3609 251.1447 -121279.0072 1376.0239 0.0000 0.0000 32004.4148 -65829.9964 311.6542 -65611.9998 -65602.3543 309.6281 148.6150 176.7490 457198.3512 42.5577 41.6627 PRESSURE: 867300 415.846 -146.456 -459.903 -146.456 -67.1921 153.86 -459.903 153.86 394.788 GPRESSURE: 867300 319.78 -105.233 -433.582 -141.224 45.8529 173.187 -323.82 107.786 486.416 PRESSAVG: 867300 52.878 -87.3516 -44.1581 -87.3516 -96.217 21.8468 -44.1581 21.8468 -23.4566 GPRESSAVG: 867300 48.6225 -82.0214 -57.5789 -81.1027 -88.4185 22.9761 -32.1511 20.4482 -23.6763 ENERGY: 867300 2860.4532 12335.8403 6537.7602 263.4681 -121119.0800 1280.2578 0.0000 0.0000 32009.7794 -65831.5211 311.7064 -65612.7534 -65604.5816 310.3843 247.8138 284.0162 457257.2040 -22.2652 -21.1574 PRESSURE: 867350 -29.2483 -13.1308 -373.807 -13.1308 -331.175 -29.7728 -373.807 -29.7728 -257.872 GPRESSURE: 867350 -27.0349 35.5399 -278.755 -119.904 -288.736 -55.4252 -496.05 1.60673 -193.966 PRESSAVG: 867350 13.9467 -110.957 76.9815 -110.957 107.72 -48.2056 76.9815 -48.2056 -38.7013 GPRESSAVG: 867350 14.9349 -122.037 90.1449 -108.667 106.189 -49.2134 64.6758 -37.8255 -37.1279 ENERGY: 867350 2940.3145 12419.4965 6494.3114 230.2677 -121044.3702 1215.8424 0.0000 0.0000 31863.2120 -65880.9256 310.2792 -65659.8849 -65658.5743 310.2613 -206.0982 -169.9124 458085.4052 27.6551 27.9988 PRESSURE: 867400 37.5973 90.3637 -307.782 90.3637 -31.8798 110.208 -307.782 110.208 -212.412 GPRESSURE: 867400 151.128 92.8796 -362.214 215.171 25.3028 -13.1766 -154.114 200.111 -328.171 PRESSAVG: 867400 132.82 -5.23406 -18.8776 -5.23406 -132.17 165.403 -18.8776 165.403 88.1905 GPRESSAVG: 867400 140.834 -5.6258 -38.7879 -0.565534 -137.624 166.803 -13.0462 159.033 80.7513 ENERGY: 867400 2923.9577 12409.3941 6525.8257 235.8742 -121111.7881 1455.2756 0.0000 0.0000 31686.5857 -65874.8752 308.5592 -65653.7010 -65654.8189 309.9567 -68.8982 -50.5801 457895.3915 29.6136 27.9870 PRESSURE: 867450 120.285 95.0534 4.35034 95.0534 -134.399 553.083 4.35034 553.083 -87.1196 GPRESSURE: 867450 34.4162 4.26338 -2.45026 74.7686 -28.4991 519.354 71.486 571.085 7.47337 PRESSAVG: 867450 99.1544 99.1475 -147.613 99.1475 224.34 85.2907 -147.613 85.2907 -26.1697 GPRESSAVG: 867450 100.758 106.217 -137.085 104.318 221.091 84.6844 -156.463 90.84 -21.6348 ENERGY: 867450 2892.2664 12355.2960 6518.5617 263.0411 -121317.7083 1497.0916 0.0000 0.0000 31965.8191 -65825.6325 311.2784 -65604.9445 -65602.0777 309.8776 -33.7447 4.4635 457510.0406 99.1083 100.0713 PRESSURE: 867500 314.581 -185.959 -11.448 -185.959 579.19 137.884 -11.448 137.884 -199.975 GPRESSURE: 867500 288.165 -212.863 -141.062 -171.817 597.987 222.938 18.02 207.526 -80.746 PRESSAVG: 867500 137.315 8.28032 -79.8365 8.28032 80.6814 152.239 -79.8365 152.239 31.3761 GPRESSAVG: 867500 132.692 4.70403 -80.7782 1.41585 85.9337 149.475 -75.5736 157.801 42.9191 TIMING: 867500 CPU: 3332.5, 0.0289115/step Wall: 3332.5, 0.0289115/step, 1.08016 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: 867500 2879.5263 12353.9065 6551.8264 245.0573 -121232.3076 1610.5701 0.0000 0.0000 31819.7441 -65771.6769 309.8559 -65550.5729 -65548.6130 310.1620 231.2655 268.4687 458268.8130 83.1240 87.1815 PRESSURE: 867550 -38.6375 -29.5285 -33.6034 -29.5285 -71.9819 82.7934 -33.6034 82.7934 -55.8253 GPRESSURE: 867550 5.0741 96.0513 -132.133 -6.50066 -96.174 70.9238 36.9954 133.231 7.21618 PRESSAVG: 867550 27.0999 -60.2468 -107.751 -60.2468 113.88 162.747 -107.751 162.747 4.93043 GPRESSAVG: 867550 35.251 -62.2471 -111.543 -58.148 116.458 161.777 -98.8121 164.495 -1.98925 ENERGY: 867550 2854.2472 12461.4189 6532.0511 238.3198 -121091.8154 1533.5755 0.0000 0.0000 31716.2408 -65755.9621 308.8480 -65535.1990 -65535.1111 309.5471 -55.4816 -27.9612 458648.3314 48.6369 49.9067 PRESSURE: 867600 -535.334 -25.6217 193.364 -25.6217 513.092 280.956 193.364 280.956 156.238 GPRESSURE: 867600 -369.817 74.7254 68.7227 4.28852 446.36 172.845 117.239 182.396 136.682 PRESSAVG: 867600 -19.6963 102.125 45.5246 102.125 113.102 -54.1206 45.5246 -54.1206 44.7093 GPRESSAVG: 867600 -19.8203 97.1224 44.9848 114.626 102.737 -55.3986 46.1861 -56.5551 52.3359 ENERGY: 867600 2884.0682 12486.5357 6521.4763 254.7953 -120922.9305 1295.4164 0.0000 0.0000 31882.2877 -65598.3510 310.4649 -65377.5560 -65374.4125 309.1539 44.6652 71.0747 458418.1474 46.0382 45.0841 PRESSURE: 867650 -14.5557 95.7764 -213.466 95.7764 -129.89 89.0821 -213.466 89.0821 541.983 GPRESSURE: 867650 17.3951 124.219 -209 141.792 28.7551 131.535 -236.839 56.9774 403.06 PRESSAVG: 867650 24.4062 48.1468 48.6929 48.1468 17.3326 -22.8426 48.6929 -22.8426 78.7035 GPRESSAVG: 867650 21.1637 48.4234 55.2806 33.1478 26.9717 -16.9103 39.0253 -21.0954 75.7926 ENERGY: 867650 2898.5459 12448.4054 6485.5424 272.3503 -120870.7803 1310.6001 0.0000 0.0000 31859.9003 -65595.4358 310.2469 -65370.6324 -65378.9065 310.1108 132.5123 149.7367 457629.6703 40.1474 41.3094 PRESSURE: 867700 59.0352 -147.313 -214.21 -147.313 -1.94849 314.404 -214.21 314.404 77.2359 GPRESSURE: 867700 159.962 -57.7279 -263.723 -122.887 -74.1966 106.333 -209.778 414.942 113.78 PRESSAVG: 867700 -81.567 12.2734 -159.039 12.2734 -100.401 95.0637 -159.039 95.0637 11.8031 GPRESSAVG: 867700 -86.633 17.5176 -157.281 13.6807 -105.079 86.3808 -166.53 87.8126 23.1838 ENERGY: 867700 2935.4255 12425.5409 6512.0517 240.9674 -120521.2475 1239.0876 0.0000 0.0000 31614.6837 -65553.4907 307.8591 -65333.5972 -65329.5458 309.2135 44.7742 66.5151 457278.2866 -56.7218 -56.1762 PRESSURE: 867750 -28.9199 201.513 -22.4719 201.513 -37.8891 60.9962 -22.4719 60.9962 324.255 GPRESSURE: 867750 138.93 42.8429 65.6469 112.136 25.5252 178.002 -118.104 -58.6468 180.254 PRESSAVG: 867750 130.339 -191.393 -85.6877 -191.393 60.102 -72.9894 -85.6877 -72.9894 -31.6627 GPRESSAVG: 867750 130.633 -197.053 -80.01 -186.016 67.4574 -56.2857 -78.6471 -67.869 -38.9033 ENERGY: 867750 2847.2289 12392.0011 6502.2219 264.1818 -120952.1221 1424.4652 0.0000 0.0000 31817.0138 -65705.0095 309.8293 -65484.7788 -65479.3914 309.9998 85.8152 114.9030 457129.6268 52.9261 53.0625 PRESSURE: 867800 129.949 115.047 110.414 115.047 -372.777 -105.422 110.414 -105.422 -4.26508 GPRESSURE: 867800 138.005 87.6928 123.118 221.39 -358.383 -66.013 133.835 -1.55615 65.0247 PRESSAVG: 867800 -43.587 67.08 -38.7536 67.08 -36.5107 -11.978 -38.7536 -11.978 138.461 GPRESSAVG: 867800 -43.3277 72.7086 -42.5722 58.2384 -39.0429 -24.2748 -44.5021 -5.49865 144.29 ENERGY: 867800 2827.1292 12468.5722 6499.5896 253.2379 -120804.6865 1238.7893 0.0000 0.0000 31847.5227 -65669.8456 310.1264 -65449.0624 -65448.6006 309.9025 -82.3643 -51.7845 457492.6917 19.4543 20.6399 PRESSURE: 867850 -499.177 75.3379 170.965 75.3379 -183.978 -346.728 170.965 -346.728 9.48009 GPRESSURE: 867850 -370.135 52.8023 197.746 39.9839 -146.786 -384.918 159.776 -217.859 -80.658 PRESSAVG: 867850 89.5071 18.4615 -54.2777 18.4615 78.859 75.8795 -54.2777 75.8795 -84.6267 GPRESSAVG: 867850 87.918 12.1797 -52.9095 22.7061 83.0834 83.5213 -46.0874 64.7618 -85.2013 ENERGY: 867850 2892.1938 12378.4107 6538.5327 255.1143 -120843.7291 1342.9668 0.0000 0.0000 31904.5533 -65531.9576 310.6818 -65313.2368 -65307.7764 309.5697 -224.5580 -199.1930 457880.9935 27.9131 28.6000 PRESSURE: 867900 -313.975 129.01 178.212 129.01 152.649 26.4731 178.212 26.4731 211.946 GPRESSURE: 867900 -240.16 21.9882 129.127 174.732 104.435 92.6497 148.426 -34.0197 257.719 PRESSAVG: 867900 270.204 0.284634 -60.6098 0.284634 185.95 18.9456 -60.6098 18.9456 -16.1335 GPRESSAVG: 867900 267.848 1.64721 -49.9764 8.97836 184.435 22.2054 -67.0604 15.9879 -19.322 ENERGY: 867900 2931.7893 12471.8439 6461.7282 296.6833 -120902.7364 1314.8642 0.0000 0.0000 31968.3238 -65457.5037 311.3028 -65234.9947 -65241.5158 310.2576 16.8733 40.6644 457163.0102 146.6732 144.3203 PRESSURE: 867950 600.943 74.063 199.291 74.063 439.302 86.3023 199.291 86.3023 124.66 GPRESSURE: 867950 573.582 87.3465 253.862 61.7592 351.703 49.658 97.5306 111.883 336.374 PRESSAVG: 867950 120.675 -11.4631 -156.538 -11.4631 87.8181 -13.4335 -156.538 -13.4335 67.9555 GPRESSAVG: 867950 122.629 -14.5005 -153.363 -5.19939 80.4993 -7.48312 -152.551 -17.0328 73.9495 ENERGY: 867950 2874.0374 12382.9908 6544.4570 289.7933 -120942.5009 1518.6626 0.0000 0.0000 31878.1138 -65454.4460 310.4243 -65229.5581 -65242.7826 311.5140 388.3018 420.5529 457685.2412 92.1496 92.3593 WRITING COORDINATES TO DCD FILE AT STEP 868000 WRITING COORDINATES TO RESTART FILE AT STEP 868000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 868000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 868000 -116.985 458.742 -236.981 458.742 -365.405 90.0256 -236.981 90.0256 -421.716 GPRESSURE: 868000 -107.83 417.852 -301.767 285.668 -301.792 67.6621 -279.587 38.896 -401.639 PRESSAVG: 868000 -60.931 -41.5464 -76.4305 -41.5464 1.17579 69.2406 -76.4305 69.2406 -123.705 GPRESSAVG: 868000 -64.2135 -30.9018 -92.5908 -52.0584 1.14407 57.7904 -78.0216 83.4444 -117.868 TIMING: 868000 CPU: 3346.89, 0.0287815/step Wall: 3346.89, 0.0287815/step, 1.07131 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: 868000 2996.0282 12483.9380 6527.5295 259.6063 -120788.2411 1234.9128 0.0000 0.0000 31858.9429 -65427.2834 310.2376 -65204.4708 -65211.6050 310.6101 -301.3687 -270.4201 458167.2116 -61.1535 -60.3124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 868000 PRESSURE: 868050 -150.175 160.288 -72.6928 160.288 15.131 310.221 -72.6928 310.221 -220.981 GPRESSURE: 868050 -71.6673 120.892 100.399 175.218 62.7446 156.048 -46.7245 326.946 -232.838 PRESSAVG: 868050 23.3791 136.412 44.9751 136.412 -137.622 -78.1647 44.9751 -78.1647 34.2194 GPRESSAVG: 868050 27.821 116.229 54.2434 144.983 -130.821 -82.2108 38.1839 -77.9126 28.3174 ENERGY: 868050 2859.2964 12518.0026 6524.8439 270.1262 -120702.5422 1332.3190 0.0000 0.0000 31694.3764 -65503.5777 308.6351 -65278.6260 -65293.9486 310.1267 -118.6751 -80.5869 457825.3228 -26.6744 -24.8941 PRESSURE: 868100 -304.709 -33.4227 426.003 -33.4227 334.533 126.475 426.003 126.475 531.087 GPRESSURE: 868100 -237.592 26.0658 506.503 -118.902 277.679 261.771 314.939 -41.0066 544.739 PRESSAVG: 868100 -95.2966 -31.7783 -88.9722 -31.7783 -25.3368 86.0453 -88.9722 86.0453 28.4598 GPRESSAVG: 868100 -94.9066 -27.0149 -77.0139 -33.7633 -21.7696 100.588 -93.242 65.4642 29.1566 ENERGY: 868100 2874.0579 12521.7034 6488.8808 255.5273 -120882.1248 1486.3692 0.0000 0.0000 31704.0352 -65551.5509 308.7291 -65330.8258 -65330.8699 309.5579 186.9703 194.9419 457633.5173 -30.7245 -29.1732 PRESSURE: 868150 -318.037 175.881 -109.936 175.881 20.3076 104.018 -109.936 104.018 -33.1116 GPRESSURE: 868150 -354.102 72.988 -6.73486 177.477 -6.92909 184.215 -178.478 155.037 62.711 PRESSAVG: 868150 28.6748 -34.4614 51.3916 -34.4614 77.6337 -68.822 51.3916 -68.822 28.094 GPRESSAVG: 868150 31.736 -34.6525 37.535 -45.738 70.8991 -64.6376 63.0283 -67.5358 31.1555 ENERGY: 868150 2876.4884 12460.9776 6549.0680 257.2350 -120796.1796 1297.2222 0.0000 0.0000 31727.5603 -65627.6281 308.9582 -65406.2227 -65412.1776 310.2393 -110.2803 -99.4400 458317.1622 44.8008 44.5969 PRESSURE: 868200 -194.883 -65.7211 11.6512 -65.7211 -69.8416 298.767 11.6512 298.767 415.909 GPRESSURE: 868200 -186.867 -95.2944 40.1902 -357.261 102.428 300.814 25.0711 197.262 340.895 PRESSAVG: 868200 -83.431 50.1195 -8.47004 50.1195 -32.6086 -78.0296 -8.47004 -78.0296 -3.85354 GPRESSAVG: 868200 -83.8353 44.919 7.04966 50.417 -32.4931 -83.1596 -13.9682 -62.0368 -1.07609 ENERGY: 868200 2916.1881 12446.3741 6565.4672 262.4663 -120889.0523 1298.2214 0.0000 0.0000 31764.0259 -65636.3092 309.3133 -65418.1341 -65408.6672 310.1636 50.3947 85.4855 457868.2522 -39.9644 -39.1349 PRESSURE: 868250 3.81437 197.194 118.036 197.194 113.75 -53.7281 118.036 -53.7281 112.419 GPRESSURE: 868250 65.6123 247.399 -24.8831 40.6385 57.5737 -7.20266 110.527 3.62006 154.431 PRESSAVG: 868250 15.551 -77.8592 -21.8754 -77.8592 154.19 130.678 -21.8754 130.678 67.0255 GPRESSAVG: 868250 13.1064 -81.3901 -27.7469 -76.0247 154.558 133.634 -22.2744 122.19 65.7893 ENERGY: 868250 2896.5624 12383.8896 6535.5373 278.8123 -120960.9200 1401.9853 0.0000 0.0000 31709.8284 -65754.3047 308.7856 -65533.5708 -65532.4443 310.0372 76.6614 92.5390 457386.8046 78.9222 77.8180 PRESSURE: 868300 -69.7115 419.379 -49.7949 419.379 -187.71 15.7571 -49.7949 15.7571 319.769 GPRESSURE: 868300 -88.4664 367.901 -168.217 473.586 6.47634 143.363 -89.2534 -3.62992 205.442 PRESSAVG: 868300 -14.8248 129.236 33.5065 129.236 -130.616 85.3605 33.5065 85.3605 -111.811 GPRESSAVG: 868300 -16.5154 128.848 36.2144 131.616 -129.39 82.5535 33.9959 94.4495 -110.612 ENERGY: 868300 2826.7088 12317.2226 6462.7785 269.3693 -120980.2196 1330.2719 0.0000 0.0000 31804.2425 -65969.6260 309.7050 -65748.4155 -65749.9157 308.4787 20.7824 41.1505 458012.4526 -85.7508 -85.5059 PRESSURE: 868350 -69.1542 48.039 54.1782 48.039 -104.4 95.4369 54.1782 95.4369 -266.373 GPRESSURE: 868350 -160.86 21.0314 89.4275 -77.7108 -44.3012 182.447 139.885 23.3817 -159.361 PRESSAVG: 868350 -208.593 18.5883 16.3146 18.5883 21.9851 -71.3059 16.3146 -71.3059 12.4226 GPRESSAVG: 868350 -209.326 22.6522 18.6924 17.4147 30.4193 -64.9193 11.6836 -65.2695 9.93675 ENERGY: 868350 2870.1663 12312.7822 6507.8729 261.5670 -121122.7464 1529.0145 0.0000 0.0000 31649.6195 -65991.7240 308.1993 -65768.9408 -65777.4733 308.4627 -146.6424 -121.5073 458123.6201 -58.0618 -56.3234 LDB: TIME 3365.17 LOAD: AVG 2.66254 MAX 2.79715 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.812138 LDB: TIME 3365.17 LOAD: AVG 2.66254 MAX 2.71436 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.812138 PRESSURE: 868400 155.24 124.669 22.8097 124.669 -415.461 74.0263 22.8097 74.0263 18.6143 GPRESSURE: 868400 155.669 62.8947 22.4768 17.6803 -393.414 155.621 177.429 -73.6941 39.4557 PRESSAVG: 868400 57.4761 -16.9815 66.9115 -16.9815 -38.4239 -24.9564 66.9115 -24.9564 31.3095 GPRESSAVG: 868400 58.9101 -8.72595 62.6655 -21.1779 -45.017 -27.2299 69.4585 -31.4872 26.4229 ENERGY: 868400 2944.0819 12326.3317 6510.8071 259.7728 -120728.0701 1129.0853 0.0000 0.0000 31594.7450 -65963.2463 307.6649 -65743.8604 -65741.0989 308.0234 -80.5358 -66.0965 457845.0404 16.7872 13.4387 PRESSURE: 868450 -248.755 -23.1502 -9.53166 -23.1502 -491.599 -330.464 -9.53166 -330.464 -252.859 GPRESSURE: 868450 -269.739 -134.262 -77.5844 -112.607 -509.591 -320.276 36.14 -287.079 -163.153 PRESSAVG: 868450 -37.8543 22.2126 40.3018 22.2126 -189.276 86.7074 40.3018 86.7074 -41.5187 GPRESSAVG: 868450 -33.9986 16.3228 37.691 33.4305 -196.26 83.2847 42.4381 87.8369 -34.2513 ENERGY: 868450 2939.7188 12295.7480 6469.7871 273.8044 -120713.1685 968.6410 0.0000 0.0000 31858.7389 -65906.7304 310.2356 -65689.1457 -65681.8913 308.0570 -331.0710 -314.1611 458170.1045 -89.5496 -88.1701 PRESSURE: 868500 -332.874 -38.1179 267.767 -38.1179 -411.589 3.34511 267.767 3.34511 -24.5968 GPRESSURE: 868500 -327.077 117.982 58.6443 -96.3816 -318.312 -66.2673 280.15 41.4952 -20.8437 PRESSAVG: 868500 -135.489 55.5909 -96.0403 55.5909 -168.155 41.6554 -96.0403 41.6554 -5.80654 GPRESSAVG: 868500 -134.236 50.0566 -96.9582 45.4589 -166.935 45.8426 -99.3427 45.1662 -7.41046 TIMING: 868500 CPU: 3361.32, 0.0288556/step Wall: 3361.32, 0.0288556/step, 1.07006 hours remaining, 81638 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 868500 2933.4969 12357.0150 6492.1919 290.8639 -120991.3885 1320.9369 0.0000 0.0000 31529.6360 -66067.2479 307.0309 -65844.2965 -65855.8381 307.9938 -256.3531 -222.0774 457320.4422 -103.1504 -102.8606 PRESSURE: 868550 -133.769 -25.8691 -234.047 -25.8691 323.5 -264.485 -234.047 -264.485 136.228 GPRESSURE: 868550 -129.176 -139.865 -169.435 -3.51943 372.372 -276.713 -213.665 -231.569 173.301 PRESSAVG: 868550 -40.6349 27.6163 34.478 27.6163 172.417 -76.0819 34.478 -76.0819 -34.9177 GPRESSAVG: 868550 -52.7069 27.207 34.0121 35.3421 187.514 -78.0281 47.8307 -83.7795 -39.9761 ENERGY: 868550 2878.8098 12352.0980 6516.2753 248.6193 -120997.7299 1380.3258 0.0000 0.0000 31530.1309 -66091.4708 307.0357 -65875.8724 -65863.0788 308.0516 108.6531 138.8322 456377.1233 32.2881 31.6104 PRESSURE: 868600 180.566 220.099 -281.743 220.099 247.162 134.866 -281.743 134.866 -88.3657 GPRESSURE: 868600 252.003 191.864 -349.355 257.837 187.125 242.828 -116.479 119.885 -55.3377 PRESSAVG: 868600 34.6078 -24.5619 -139.75 -24.5619 97.1878 -22.4861 -139.75 -22.4861 32.4469 GPRESSAVG: 868600 47.5733 -18.4333 -143.658 -25.5553 83.1471 -26.4695 -137.058 -17.2411 32.4591 ENERGY: 868600 2891.3748 12456.4522 6516.0702 235.5046 -120978.9333 1245.0619 0.0000 0.0000 31614.9633 -66019.5062 307.8618 -65803.5683 -65791.8440 308.8836 113.1209 127.9302 457156.4717 54.7475 54.3932 PRESSURE: 868650 327.08 -6.12398 -358.525 -6.12398 250.931 -20.5752 -358.525 -20.5752 622.213 GPRESSURE: 868650 329.789 -119.876 -440.369 125.005 304.44 52.733 -352.869 -9.81617 640.782 PRESSAVG: 868650 226.681 -80.008 -90.242 -80.008 256.581 76.3683 -90.242 76.3683 25.3466 GPRESSAVG: 868650 215.445 -86.9732 -96.5799 -75.9661 256.311 82.0945 -93.3135 65.1525 28.936 ENERGY: 868650 2831.3099 12299.9149 6550.3171 262.5927 -120969.2972 1496.8844 0.0000 0.0000 31601.7379 -65926.5402 307.7330 -65707.7607 -65708.8246 308.0376 400.0744 425.0039 456357.3196 169.5361 166.8971 PRESSURE: 868700 -181.373 -290.551 79.1295 -290.551 49.3286 -69.5345 79.1295 -69.5345 -7.76696 GPRESSURE: 868700 -79.0408 -218.703 211.448 -284.603 92.1826 -32.8299 32.4464 -102.975 -53.7117 PRESSAVG: 868700 56.6628 -40.4129 50.9683 -40.4129 -38.9857 13.698 50.9683 13.698 -24.4156 GPRESSAVG: 868700 54.7108 -29.5604 66.787 -41.7311 -32.6291 17.5722 44.3325 18.3213 -28.7353 ENERGY: 868700 2877.2417 12303.1887 6538.2372 231.2989 -120809.3043 1296.1102 0.0000 0.0000 31710.7492 -65852.4784 308.7945 -65632.6921 -65633.6794 309.0018 -46.6038 -13.5233 457931.2027 -2.2461 -2.2179 PRESSURE: 868750 429.787 224.109 227.909 224.109 209.278 254.015 227.909 254.015 110.347 GPRESSURE: 868750 410.104 254.645 259.327 161.426 133.425 176.322 223.303 313.486 316.176 PRESSAVG: 868750 171.908 90.9247 52.2715 90.9247 27.1047 -51.4118 52.2715 -51.4118 98.1482 GPRESSAVG: 868750 171.838 78.4202 41.2534 89.2143 33.4909 -52.9 47.4887 -56.9973 96.635 ENERGY: 868750 2860.7463 12325.1356 6557.7733 251.9649 -120913.4542 1575.9301 0.0000 0.0000 31580.4464 -65761.4578 307.5257 -65539.6319 -65554.4321 308.7299 249.8041 286.5683 457711.2449 99.0535 100.6545 PRESSURE: 868800 -277.713 -135.205 50.5874 -135.205 -78.8977 -256.954 50.5874 -256.954 -42.9431 GPRESSURE: 868800 -208.181 -7.35566 -48.4993 -81.363 -83.0624 -214.928 97.4937 -244.579 -16.6752 PRESSAVG: 868800 -94.4853 -22.7944 1.4649 -22.7944 -46.7101 -26.0408 1.4649 -26.0408 -94.9111 GPRESSAVG: 868800 -99.3032 -21.3258 3.71776 -20.0391 -50.7971 -30.921 5.04576 -30.4733 -85.1504 ENERGY: 868800 2959.2329 12389.8826 6527.0361 249.9229 -120727.0020 1185.7871 0.0000 0.0000 31644.8032 -65770.3371 308.1524 -65552.6227 -65548.9940 308.6843 -133.1846 -102.6395 457592.2776 -78.7022 -78.4169 PRESSURE: 868850 -398.049 114.026 124.946 114.026 -87.5714 120.262 124.946 120.262 163.048 GPRESSURE: 868850 -328.081 146.783 49.9985 7.05629 -39.6578 157.254 23.7457 123.799 171.351 PRESSAVG: 868850 40.0927 -30.1309 -1.73105 -30.1309 -3.01888 46.0588 -1.73105 46.0588 110.628 GPRESSAVG: 868850 53.4416 -26.9589 -3.49174 -35.3533 -6.95047 49.8768 -3.36851 41.2811 105.145 ENERGY: 868850 2869.4322 12275.0422 6555.7264 267.1116 -120880.8769 1278.0925 0.0000 0.0000 31778.5964 -65856.8756 309.4552 -65640.4294 -65631.3985 308.6619 -107.5242 -65.4628 457184.6303 49.2338 50.5452 PRESSURE: 868900 -276.822 29.8521 -73.953 29.8521 -110.887 286.461 -73.953 286.461 -76.987 GPRESSURE: 868900 -341.186 117.42 30.06 24.7245 -23.2441 317.892 -59.0251 207.448 -43.665 PRESSAVG: 868900 -47.3688 68.6014 23.4449 68.6014 43.3395 123.676 23.4449 123.676 -54.8007 GPRESSAVG: 868900 -57.5173 67.1614 42.1069 65.5315 54.7822 123.634 18.5905 112.584 -56.3649 ENERGY: 868900 2770.9395 12315.3826 6515.7695 249.9024 -120438.0652 964.6798 0.0000 0.0000 31781.3708 -65840.0206 309.4822 -65623.2801 -65616.2912 308.1040 -154.8989 -136.0315 457663.3050 -19.6100 -19.7000 PRESSURE: 868950 -159.954 -4.07303 98.3976 -4.07303 -223.13 77.8432 98.3976 77.8432 -297.865 GPRESSURE: 868950 -31.5253 -25.3611 -28.3402 93.2608 -274.504 247.25 202.897 169.199 -236.365 PRESSAVG: 868950 -48.7753 36.6248 -96.424 36.6248 -64.526 49.314 -96.424 49.314 -97.8188 GPRESSAVG: 868950 -43.5224 39.0881 -108.491 43.5273 -72.7449 55.1317 -89.8037 59.5646 -89.8878 ENERGY: 868950 2890.7931 12314.7614 6592.6484 269.9773 -120719.2826 1149.8943 0.0000 0.0000 31536.5611 -65964.6470 307.0983 -65743.7505 -65753.2171 307.1544 -226.9830 -180.7980 457670.3049 -70.3734 -68.7184 PRESSURE: 869000 142.359 126.797 -89.4305 126.797 197.433 -27.2912 -89.4305 -27.2912 112.412 GPRESSURE: 869000 171.663 30.5716 -4.23292 106.264 174.166 30.6257 -98.1371 69.6746 135.527 PRESSAVG: 869000 79.3863 117.817 -48.5627 117.817 31.1284 58.5829 -48.5627 58.5829 -8.04433 GPRESSAVG: 869000 72.5218 115.279 -39.5572 105.256 35.6207 50.8686 -65.2359 63.8233 -10.2454 TIMING: 869000 CPU: 3375.64, 0.0286565/step Wall: 3375.64, 0.0286565/step, 1.0587 hours remaining, 81799 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 869000 2831.5699 12394.0245 6580.5693 254.8974 -120872.0190 1435.6094 0.0000 0.0000 31529.4719 -65845.8767 307.0293 -65624.4672 -65635.9149 307.9812 150.7347 160.4519 457475.4711 34.1568 32.6324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 869000 WRITING COORDINATES TO DCD FILE AT STEP 869000 WRITING COORDINATES TO RESTART FILE AT STEP 869000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 869000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 869050 248.946 -21.4787 -315.467 -21.4787 257.725 -45.5778 -315.467 -45.5778 -461.128 GPRESSURE: 869050 267.655 7.28793 -326.338 69.4608 244.276 -57.4409 -320.429 38.4121 -400.645 PRESSAVG: 869050 -28.0448 38.3677 100.58 38.3677 93.0868 -17.5157 100.58 -17.5157 8.17279 GPRESSAVG: 869050 -29.983 28.4277 96.4206 46.3566 96.2921 -30.2986 106.272 -26.3835 12.9174 ENERGY: 869050 2928.4733 12351.8055 6517.8415 272.0126 -120979.6874 1431.2330 0.0000 0.0000 31567.2002 -65911.1212 307.3967 -65687.6730 -65701.9158 308.8922 15.1810 37.0951 458332.6073 24.4049 26.4088 PRESSURE: 869100 164.063 -9.81721 -33.0353 -9.81721 -79.7821 154.602 -33.0353 154.602 329.239 GPRESSURE: 869100 199.48 -59.0555 56.3935 -20.4229 -1.72483 282.36 -186.829 378 326.299 PRESSAVG: 869100 -75.3297 7.41562 13.5903 7.41562 -122.135 43.8429 13.5903 43.8429 38.523 GPRESSAVG: 869100 -62.8253 0.635668 13.3124 6.30538 -116.525 59.7006 12.2199 44.3443 27.1911 ENERGY: 869100 2837.4753 12258.6993 6505.7343 258.7677 -120919.1682 1253.9732 0.0000 0.0000 31946.3625 -65858.1559 311.0889 -65638.6337 -65641.7433 309.2783 137.8399 174.6849 458003.0220 -52.9807 -50.7197 PRESSURE: 869150 -372.861 57.0464 31.0844 57.0464 -91.5393 -12.3136 31.0844 -12.3136 124.082 GPRESSURE: 869150 -292.575 -59.6785 -14.0784 -19.864 -197.199 -56.8723 -21.8993 16.6523 132.03 PRESSAVG: 869150 -206.219 31.7055 21.6558 31.7055 -119.053 -30.9608 21.6558 -30.9608 -40.5942 GPRESSAVG: 869150 -213.379 32.3248 13.0339 30.5948 -121.628 -41.3067 19.3738 -28.7207 -33.4936 ENERGY: 869150 2854.4916 12424.6184 6542.4023 258.6098 -120922.0141 1294.5350 0.0000 0.0000 31706.5157 -65840.8413 308.7533 -65619.0903 -65629.1811 309.2600 -113.4395 -119.2481 458473.7040 -121.9552 -122.8333 PRESSURE: 869200 -479.733 -238.47 191.307 -238.47 -435.689 78.0446 191.307 78.0446 408.893 GPRESSURE: 869200 -464.416 -208.971 137.718 -125.795 -311.899 -81.1902 222.423 173.413 370.007 PRESSAVG: 869200 -232.591 -15.1441 -78.3961 -15.1441 -231.988 -75.1803 -78.3961 -75.1803 47.2411 GPRESSAVG: 869200 -231.81 -7.456 -81.0362 -12.2677 -236.41 -75.0307 -77.907 -75.0737 42.7866 ENERGY: 869200 2825.3627 12365.9518 6539.1968 242.9279 -120680.3893 1259.5822 0.0000 0.0000 31678.0544 -65769.3135 308.4762 -65552.2534 -65542.2627 308.1814 -168.8431 -135.4363 459172.4971 -139.1126 -141.8111 PRESSURE: 869250 -257.362 -225.009 128.217 -225.009 125.481 -127.961 128.217 -127.961 -181.695 GPRESSURE: 869250 -209.465 -109.941 209.948 -125.094 72.9379 -179.875 173.644 40.6268 -130.974 PRESSAVG: 869250 -28.4257 -5.7453 70.0568 -5.7453 -178.908 39.8664 70.0568 39.8664 53.5313 GPRESSAVG: 869250 -34.526 -0.937756 74.8262 -8.68324 -178.427 44.7749 68.5337 48.9696 55.3401 ENERGY: 869250 2934.8589 12316.1389 6481.4013 259.8404 -120797.7607 1368.6649 0.0000 0.0000 31670.2695 -65766.5868 308.4003 -65545.0382 -65550.7103 308.9333 -104.5252 -89.1672 459751.9258 -51.2674 -52.5376 PRESSURE: 869300 -101.564 -306.191 -358.411 -306.191 -203.639 216.732 -358.411 216.732 -430.637 GPRESSURE: 869300 -96.4405 -189.181 -322.35 -225.084 -121.024 304.004 -328.287 48.1079 -436.294 PRESSAVG: 869300 -149.94 -53.9196 221.696 -53.9196 -123.655 72.7933 221.696 72.7933 -69.1998 GPRESSAVG: 869300 -150.376 -66.6866 227.254 -51.8232 -123.952 69.1657 217.657 68.3945 -70.2432 ENERGY: 869300 2858.4194 12429.2263 6501.2574 271.0603 -120626.0990 1123.1346 0.0000 0.0000 31796.8532 -65646.1478 309.6330 -65423.0576 -65432.7663 309.3549 -245.2802 -217.9193 459691.6142 -114.2649 -114.8572 PRESSURE: 869350 122.74 51.8402 -52.7724 51.8402 60.3268 -46.6451 -52.7724 -46.6451 421.963 GPRESSURE: 869350 117.386 142.132 -129.324 -63.1325 233.454 34.7259 -116.922 -114.466 321.457 PRESSAVG: 869350 -130.127 96.575 -157.621 96.575 -77.2014 -46.5555 -157.621 -46.5555 94.8472 GPRESSAVG: 869350 -132.038 94.1139 -161.551 97.3984 -74.7687 -32.1556 -145.036 -50.3319 90.8181 ENERGY: 869350 2890.4370 12455.0362 6472.6036 257.8622 -121295.3355 1583.2317 0.0000 0.0000 31852.3800 -65783.7848 310.1737 -65564.5784 -65555.0143 309.2410 201.6766 224.0991 458728.5054 -37.4939 -38.6628 PRESSURE: 869400 -290.627 260.477 -40.4102 260.477 -23.6066 -171.364 -40.4102 -171.364 238.266 GPRESSURE: 869400 -205.428 203.679 -34.7616 156.929 -144.171 -156.005 111.894 -160.791 289.987 PRESSAVG: 869400 -139.355 68.3882 35.0704 68.3882 -61.6353 56.189 35.0704 56.189 139.263 GPRESSAVG: 869400 -138.477 64.5048 42.4697 66.1729 -63.5586 41.4116 28.1159 64.3943 132.345 ENERGY: 869400 2809.1870 12557.4969 6521.7105 263.4169 -120703.7635 1232.1111 0.0000 0.0000 31612.7954 -65707.0457 307.8407 -65490.0554 -65475.6933 309.5465 -25.3224 -19.8709 459457.3755 -20.5757 -23.2303 PRESSURE: 869450 -553.915 53.6656 -449.633 53.6656 -395.204 274.464 -449.633 274.464 -164.583 GPRESSURE: 869450 -574.286 -32.8476 -395.622 191.038 -324.495 200.097 -445.188 125.156 -135.51 PRESSAVG: 869450 -85.9625 2.56063 19.6321 2.56063 21.5229 140.693 19.6321 140.693 -79.8469 GPRESSAVG: 869450 -87.5033 2.7421 23.7845 4.10833 13.9124 139.45 25.5607 138.583 -71.1633 ENERGY: 869450 2936.9789 12408.7167 6566.2973 272.8856 -120829.9442 1094.7971 0.0000 0.0000 31805.3056 -65744.9629 309.7153 -65519.6583 -65537.5720 309.5704 -371.2342 -344.7637 458822.0312 -48.0955 -48.2514 PRESSURE: 869500 -37.6348 -202.01 273.647 -202.01 89.9719 -226.35 273.647 -226.35 466.75 GPRESSURE: 869500 136.232 -239.349 285.494 -169.992 98.0583 -178.447 127.599 -170.111 372.507 PRESSAVG: 869500 -115.294 -90.2177 -9.56708 -90.2177 -127.169 35.9214 -9.56708 35.9214 18.5845 GPRESSAVG: 869500 -110.388 -89.8204 -24.8461 -98.9101 -121.754 28.4066 -9.61561 32.943 10.1849 TIMING: 869500 CPU: 3390.08, 0.0288661/step Wall: 3390.08, 0.028866/step, 1.06243 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: 869500 2863.3466 12325.5298 6529.4531 264.6988 -120907.7347 1458.6347 0.0000 0.0000 31759.3888 -65706.6829 309.2682 -65485.1526 -65487.5383 308.9451 173.0292 202.2657 458319.6849 -74.6262 -73.9857 PRESSURE: 869550 -204.905 154.025 -171.273 154.025 54.2167 -197.673 -171.273 -197.673 -9.98833 GPRESSURE: 869550 -287.572 133.178 -73.1764 168.302 136.645 -173.689 -47.8134 -145.877 48.638 PRESSAVG: 869550 -72.6119 85.7084 37.7191 85.7084 -246.242 -55.98 37.7191 -55.98 7.92785 GPRESSAVG: 869550 -68.1482 83.5385 41.5526 90.1416 -246.733 -36.3704 46.9627 -53.0474 3.06561 ENERGY: 869550 2799.7463 12378.2155 6532.8361 254.1464 -120890.8633 1397.7473 0.0000 0.0000 31872.8915 -65655.2803 310.3734 -65434.5467 -65433.4702 309.6090 -53.5588 -34.0965 458123.1812 -103.6420 -103.9386 PRESSURE: 869600 -400.05 -130.805 78.3642 -130.805 -51.5727 43.9952 78.3642 43.9952 -343.461 GPRESSURE: 869600 -421.989 -73.1807 26.4951 -187.023 0.360935 134.744 -34.7506 -72.6511 -233.995 PRESSAVG: 869600 -2.41925 50.9656 81.795 50.9656 -141.952 11.2235 81.795 11.2235 39.2278 GPRESSAVG: 869600 -0.269573 51.6638 84.4389 48.1564 -147.389 2.33567 72.9211 13.3559 41.7547 ENERGY: 869600 2788.6021 12345.8832 6570.0715 254.4538 -120753.3771 1206.0540 0.0000 0.0000 31846.0142 -65742.2982 310.1117 -65525.7898 -65507.3456 309.6392 -265.0278 -218.5411 458376.3757 -35.0478 -35.3013 PRESSURE: 869650 -77.7643 7.62925 -224.365 7.62925 -557.182 74.1275 -224.365 74.1275 204.153 GPRESSURE: 869650 28.3045 79.0118 -146.955 111.898 -386.743 78.9742 -246.161 91.3599 78.5719 PRESSAVG: 869650 -60.2284 57.256 -104.063 57.256 -152.893 21.1216 -104.063 21.1216 -19.8315 GPRESSAVG: 869650 -60.3767 54.6549 -104.441 70.3961 -152.355 27.1181 -93.1153 25.71 -21.1617 ENERGY: 869650 2864.3701 12475.9892 6533.3414 278.7199 -120853.5745 1365.0571 0.0000 0.0000 31638.5841 -65697.5127 308.0918 -65474.0119 -65484.0661 308.7224 -143.5980 -93.2888 458079.7314 -77.6508 -77.9645 PRESSURE: 869700 152.568 59.9329 129.538 59.9329 250.225 251.503 129.538 251.503 -122.689 GPRESSURE: 869700 173.321 149.04 248.22 -35.4237 239.841 205.11 57.2813 289.685 -66.1969 PRESSAVG: 869700 37.8132 -6.58364 -21.4387 -6.58364 -95.3211 81.5101 -21.4387 81.5101 67.1752 GPRESSAVG: 869700 36.2903 -6.3518 -27.2266 -14.2332 -94.5734 75.7052 -20.068 76.5248 66.795 ENERGY: 869700 2921.5620 12420.2134 6499.0851 257.1139 -121004.2199 1341.1290 0.0000 0.0000 31774.1983 -65790.9181 309.4124 -65568.9106 -65572.8589 309.4658 93.3677 115.6549 458305.1302 3.2224 2.8373 PRESSURE: 869750 548.53 -206.893 314.443 -206.893 -74.0256 97.046 314.443 97.046 -69.0807 GPRESSURE: 869750 481.396 -113.478 202.403 40.2587 -71.5028 127.459 186.337 21.1578 148.871 PRESSAVG: 869750 151.852 100.443 97.6099 100.443 -296.614 -8.97229 97.6099 -8.97229 -40.3327 GPRESSAVG: 869750 152.676 107.636 91.4924 107.914 -297.969 3.79297 96.0238 -7.69501 -40.9481 ENERGY: 869750 2883.5999 12501.9128 6585.1234 268.5479 -120728.9102 1278.9582 0.0000 0.0000 31520.6202 -65690.1477 306.9431 -65470.5975 -65471.6399 308.9963 135.1414 186.2548 458462.7243 -61.6982 -62.0805 PRESSURE: 869800 -333.546 380.859 27.924 380.859 179.226 1.32519 27.924 1.32519 -291.676 GPRESSURE: 869800 -231.748 336.114 -77.121 435.115 165.804 -62.3919 109.638 10.724 -270.955 PRESSAVG: 869800 -62.3777 41.4205 -31.0172 41.4205 -150.603 -76.9148 -31.0172 -76.9148 -64.462 GPRESSAVG: 869800 -61.4421 35.6861 -28.7647 34.4824 -158.992 -90.2566 -32.2855 -72.1057 -64.0842 ENERGY: 869800 2930.5561 12431.7880 6533.2597 255.3282 -120881.8096 1253.3640 0.0000 0.0000 31776.1274 -65701.3862 309.4312 -65479.2473 -65487.5126 308.6672 -148.6656 -112.2998 458308.8032 -92.4808 -94.8394 PRESSURE: 869850 -76.6085 52.9371 34.9269 52.9371 70.3444 -206.093 34.9269 -206.093 -202.004 GPRESSURE: 869850 -75.3056 191.258 -115.933 30.4454 -41.7755 -192.946 107.808 -187.079 -51.1244 PRESSAVG: 869850 -15.6045 171.101 14.2639 171.101 34.9164 -45.9613 14.2639 -45.9613 -21.8439 GPRESSAVG: 869850 -19.3276 174.088 22.0341 165.013 42.0145 -45.2375 16.7126 -39.4038 -24.6529 ENERGY: 869850 2895.2168 12353.6140 6467.2969 245.0802 -120857.7366 1262.0352 0.0000 0.0000 31875.8589 -65758.6346 310.4023 -65545.5253 -65519.3846 308.9713 -69.4226 -56.0685 458721.3602 -0.8440 -0.6553 PRESSURE: 869900 133.628 260.656 -184.249 260.656 207.875 -83.8249 -184.249 -83.8249 89.8434 GPRESSURE: 869900 130.285 344.923 -196.976 197.264 246.244 2.92568 -224.969 -140.986 124.908 PRESSAVG: 869900 -7.84168 65.3313 -23.9068 65.3313 21.9833 -40.1699 -23.9068 -40.1699 79.8776 GPRESSAVG: 869900 -4.93533 70.0789 -24.7527 70.4541 13.9693 -38.3969 -16.1063 -34.2496 87.9546 ENERGY: 869900 2904.2402 12397.5954 6499.6193 259.9385 -120946.5706 1449.7551 0.0000 0.0000 31685.6066 -65749.8155 308.5497 -65530.9992 -65528.6321 308.0691 143.7822 167.1455 458270.0501 31.3397 32.3295 PRESSURE: 869950 42.5748 -89.4527 -393.255 -89.4527 650.682 73.3178 -393.255 73.3178 150.711 GPRESSURE: 869950 55.512 -121.049 -267.157 -212.091 675.097 104.499 -334.872 51.137 141.713 PRESSAVG: 869950 38.2628 117.19 -82.9354 117.19 22.9316 -85.255 -82.9354 -85.255 55.3884 GPRESSAVG: 869950 37.4235 102.46 -89.4292 118.206 30.631 -82.2185 -80.9713 -90.6305 45.2549 ENERGY: 869950 2873.5355 12374.3658 6542.4199 247.2221 -120824.1326 1328.5289 0.0000 0.0000 31543.6464 -65914.4140 307.1673 -65693.2911 -65698.9598 308.2518 281.3224 290.7740 458858.1268 38.8609 37.7698 WRITING COORDINATES TO DCD FILE AT STEP 870000 WRITING COORDINATES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 870000 -306.874 114.153 -123.187 114.153 -1.11514 231.454 -123.187 231.454 -125.02 GPRESSURE: 870000 -299.893 189.817 -51.4933 133.058 113.342 220.937 -59.0778 119.974 -151.172 PRESSAVG: 870000 -149.844 -46.9239 -89.5385 -46.9239 140.138 5.77813 -89.5385 5.77813 24.0979 GPRESSAVG: 870000 -149.127 -45.0895 -95.0231 -46.9407 141.375 3.12151 -84.2137 3.50867 18.1787 TIMING: 870000 CPU: 3404.55, 0.0289499/step Wall: 3404.55, 0.0289499/step, 1.06149 hours remaining, 81802 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870000 2830.9806 12338.3325 6507.6603 266.7506 -120795.7299 1301.4665 0.0000 0.0000 31608.0997 -65942.4398 307.7949 -65727.1660 -65714.5800 306.9175 -144.3363 -112.5745 458888.5440 4.7971 3.4755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 870000 PRESSURE: 870050 85.0475 94.3816 29.7365 94.3816 151.575 246.115 29.7365 246.115 86.0782 GPRESSURE: 870050 140.181 12.4565 -16.3005 175.205 156.945 119.063 -25.7592 160.775 136.608 PRESSAVG: 870050 -53.3422 61.2848 18.1123 61.2848 50.8656 -5.97316 18.1123 -5.97316 -51.1743 GPRESSAVG: 870050 -51.8294 62.737 17.6257 58.226 40.3018 -14.4847 11.9015 -8.12935 -45.4835 ENERGY: 870050 2831.6596 12301.9258 6570.3719 258.1106 -120958.2462 1314.6257 0.0000 0.0000 31660.3681 -66021.1846 308.3039 -65802.3458 -65801.5052 308.0775 107.5667 144.5783 458401.4067 -17.8836 -19.0037 PRESSURE: 870100 184.475 194.204 -2.62507 194.204 -231.42 127.301 -2.62507 127.301 -481.935 GPRESSURE: 870100 101.094 115.429 21.9468 121.091 -149.313 -54.0526 -134.416 119.829 -445.293 PRESSAVG: 870100 45.1401 45.4 20.2141 45.4 -42.8982 56.1153 20.2141 56.1153 45.6275 GPRESSAVG: 870100 41.2574 49.5089 27.9007 39.2497 -33.7673 54.0624 17.9387 62.3575 46.1209 ENERGY: 870100 2866.8767 12296.0524 6572.4966 265.5097 -120730.0207 1200.1478 0.0000 0.0000 31577.0865 -65951.8511 307.4929 -65732.9456 -65733.7098 307.8837 -176.2935 -164.5041 458831.0958 15.9564 17.8704 PRESSURE: 870150 54.8468 -211.397 8.58362 -211.397 38.0614 -255.117 8.58362 -255.117 -112.859 GPRESSURE: 870150 57.6119 -243.372 20.1034 -180.864 -3.52016 -88.4011 10.9099 -42.1608 52.7404 PRESSAVG: 870150 -112.335 39.349 -3.69197 39.349 17.009 -128.283 -3.69197 -128.283 -82.8602 GPRESSAVG: 870150 -111.737 31.5877 -13.6597 31.7065 19.1255 -132.593 -4.86838 -128.619 -77.3444 ENERGY: 870150 2835.4984 12370.3265 6504.7065 251.5454 -120903.6284 1234.5215 0.0000 0.0000 31845.9179 -65861.1121 310.1108 -65642.1670 -65643.0908 308.9468 -6.6504 35.6107 459107.3419 -59.3953 -56.6521 PRESSURE: 870200 -167.4 -62.3728 -123.753 -62.3728 -524.358 186.286 -123.753 186.286 163.795 GPRESSURE: 870200 -118.512 -107.74 -0.521064 83.3969 -507.567 121.436 74.4169 82.9916 136.256 PRESSAVG: 870200 -71.7307 15.2844 125.676 15.2844 18.398 -104.665 125.676 -104.665 57.9162 GPRESSAVG: 870200 -66.222 4.42646 142.95 30.438 24.0391 -104.843 130.168 -102.624 48.4866 ENERGY: 870200 2885.0798 12298.8248 6620.4276 252.6125 -120763.5440 1161.4507 0.0000 0.0000 31557.0773 -65988.0712 307.2981 -65770.6819 -65761.3816 308.0681 -175.9878 -163.2740 458896.8645 1.5278 2.1013 PRESSURE: 870250 168.95 340.856 -416.405 340.856 2.04961 -180.856 -416.405 -180.856 -111.646 GPRESSURE: 870250 170.054 413.792 -386.721 196.746 -0.0202973 -214.783 -292.677 -116.246 -17.3946 PRESSAVG: 870250 -99.8161 144.569 -97.1257 144.569 33.9359 -6.41897 -97.1257 -6.41897 -85.7744 GPRESSAVG: 870250 -100.42 161.198 -104.821 138.972 22.3657 3.13628 -99.4668 -14.4661 -81.3503 ENERGY: 870250 2876.5068 12188.2852 6511.0002 256.1795 -121068.3834 1492.9157 0.0000 0.0000 31649.5989 -66093.8971 308.1991 -65872.6951 -65879.0503 307.8312 19.7848 50.8797 458408.3943 -50.5515 -53.1349 PRESSURE: 870300 25.2629 135.75 316.182 135.75 -244.729 -52.6156 316.182 -52.6156 -420.304 GPRESSURE: 870300 75.3292 208.709 164.12 214.659 -193.33 -146.571 285.132 125.217 -453.572 PRESSAVG: 870300 72.0832 121.106 -84.5837 121.106 -146.019 -16.2794 -84.5837 -16.2794 -21.9112 GPRESSAVG: 870300 68.1229 129.128 -83.052 115.913 -144.933 -18.2051 -91.1293 -22.3174 -19.5041 ENERGY: 870300 2897.7975 12376.2235 6530.9201 260.0354 -120961.5137 1382.4785 0.0000 0.0000 31552.6312 -65961.4276 307.2548 -65742.5792 -65743.8736 307.7007 -213.2567 -190.5242 458093.4669 -31.9490 -32.1047 PRESSURE: 870350 -515.039 -155.593 182.68 -155.593 110.857 248.676 182.68 248.676 190.431 GPRESSURE: 870350 -446.464 -149.583 199.743 -81.1024 140.893 249.327 268.542 105.984 75.677 PRESSAVG: 870350 176.853 -28.7604 6.27759 -28.7604 9.98224 -26.5883 6.27759 -26.5883 31.5957 GPRESSAVG: 870350 190.18 -45.7103 9.92507 -9.65458 8.96478 -25.0221 7.3376 -30.1952 25.8566 ENERGY: 870350 2906.5781 12276.2331 6523.8414 277.8300 -121059.1565 1285.7873 0.0000 0.0000 31777.6312 -66011.2554 309.4458 -65792.4165 -65790.1769 308.0714 -71.2505 -76.6313 458121.8533 72.8103 75.0006 PRESSURE: 870400 -163.899 311.807 -291.624 311.807 58.8551 57.4651 -291.624 57.4651 -120.805 GPRESSURE: 870400 33.0475 262.73 -232.243 232.383 74.3902 27.4781 -373.077 -44.6611 -234.761 PRESSAVG: 870400 -17.1697 105.119 64.4961 105.119 -177.752 37.171 64.4961 37.171 -81.0723 GPRESSAVG: 870400 -9.70485 105.314 61.2846 101.969 -179.045 44.8826 66.4563 28.6289 -81.358 ENERGY: 870400 2872.5225 12359.8041 6495.3369 266.4370 -120767.2232 1226.2281 0.0000 0.0000 31602.5375 -65944.3572 307.7408 -65724.2608 -65727.9788 308.3994 -75.2831 -42.4411 459212.5175 -91.9981 -90.0360 PRESSURE: 870450 -42.5471 -390 363.078 -390 -159.548 -187.942 363.078 -187.942 -417.297 GPRESSURE: 870450 -131.151 -247.23 194.513 -411.581 -180.02 -378.245 387.624 -110.032 -275.706 PRESSAVG: 870450 59.7254 -24.107 -114.623 -24.107 -35.2141 -19.8757 -114.623 -19.8757 -119.713 GPRESSAVG: 870450 46.5324 -16.3395 -120.913 -31.3366 -29.8408 -41.6434 -106.838 -6.89128 -116.312 ENERGY: 870450 2845.0340 12413.6191 6539.0219 244.8438 -120726.1814 1165.5625 0.0000 0.0000 31615.7143 -65902.3859 307.8691 -65682.4880 -65682.8277 307.9220 -206.4639 -195.6257 459952.2915 -31.7337 -33.2067 PRESSURE: 870500 -299.443 -94.0198 -181.166 -94.0198 570.057 -98.1335 -181.166 -98.1335 -25.6656 GPRESSURE: 870500 -166.244 -147.113 -142.477 -211.34 572.421 70.0659 11.4909 -97.6907 -97.3735 PRESSAVG: 870500 -190.219 -85.2351 -30.7928 -85.2351 -20.3213 -34.4393 -30.7928 -34.4393 -90.9061 GPRESSAVG: 870500 -189.539 -100.362 -23.0888 -81.4898 -22.1055 -26.7366 -42.975 -34.215 -83.2295 TIMING: 870500 CPU: 3418.97, 0.028837/step Wall: 3418.97, 0.028837/step, 1.05335 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: 870500 2810.3448 12346.9404 6519.8669 280.0643 -121079.8908 1591.3270 0.0000 0.0000 31707.8577 -65823.4896 308.7664 -65604.0609 -65601.8843 308.3216 81.6494 102.9346 459646.7083 -100.4822 -98.2912 PRESSURE: 870550 24.1485 299.011 77.6159 299.011 -94.1494 58.1449 77.6159 58.1449 107.048 GPRESSURE: 870550 102.789 249.43 137.757 283.353 -83.795 34.1622 67.5956 223.921 140.291 PRESSAVG: 870550 2.42332 16.283 -24.9677 16.283 15.5235 44.0347 -24.9677 44.0347 0.693738 GPRESSAVG: 870550 9.9231 24.5555 -23.1434 6.09349 15.122 52.8268 -20.0384 37.3061 5.27667 ENERGY: 870550 2894.3998 12223.8413 6551.3638 240.4779 -120947.0310 1406.1365 0.0000 0.0000 31847.7201 -65783.0916 310.1283 -65559.8397 -65573.3049 309.4355 12.3492 53.0952 460198.7923 6.2135 10.1073 PRESSURE: 870600 -79.4269 -95.3823 -293.805 -95.3823 -403.424 -19.0699 -293.805 -19.0699 -110.643 GPRESSURE: 870600 -94.6852 -103.505 -272.548 -82.0377 -396.255 -110.432 -267.355 131.818 -65.3316 PRESSAVG: 870600 13.1108 -44.2469 14.1419 -44.2469 -229.84 33.1232 14.1419 33.1232 -41.4655 GPRESSAVG: 870600 18.2095 -50.3946 22.4053 -35.5248 -232.586 31.2581 9.90856 34.5259 -49.2477 ENERGY: 870600 2792.1015 12254.2261 6579.9938 278.1442 -120763.6017 1306.6789 0.0000 0.0000 31827.7729 -65724.6842 309.9341 -65506.9745 -65500.8920 309.0129 -197.8315 -185.4239 460010.9026 -86.0649 -87.8747 PRESSURE: 870650 -164.959 -253.814 -23.5846 -253.814 -414.837 32.0538 -23.5846 32.0538 -51.3383 GPRESSURE: 870650 -184.894 -162.584 -132.419 -144.59 -260.933 -13.7601 92.6579 151.872 -89.1586 PRESSAVG: 870650 -100.037 59.9098 -103.406 59.9098 -27.2168 20.8385 -103.406 20.8385 -9.41724 GPRESSAVG: 870650 -96.7442 63.0322 -115.792 60.0258 -28.0464 21.1881 -92.0985 24.8247 -15.0276 ENERGY: 870650 2898.8022 12319.3133 6505.4698 287.9631 -120939.6275 1463.6707 0.0000 0.0000 31832.7992 -65631.6092 309.9830 -65412.9541 -65407.6102 308.9694 -210.3782 -178.3287 460612.3154 -45.5569 -46.6061 PRESSURE: 870700 25.422 -298.869 96.0293 -298.869 757.028 263.982 96.0293 263.982 259.106 GPRESSURE: 870700 186.876 -444.073 59.1065 -257.553 622.445 163.646 175.508 182.114 332.233 PRESSAVG: 870700 -96.6515 -13.1622 -141.488 -13.1622 125.277 65.8828 -141.488 65.8828 -90.7231 GPRESSAVG: 870700 -101.339 -4.59936 -130.196 -11.8044 115.145 64.9319 -149.836 60.6471 -83.7561 ENERGY: 870700 2910.2451 12385.0048 6478.1164 258.3506 -120937.0463 1539.8212 0.0000 0.0000 31647.0129 -65718.4954 308.1739 -65494.6796 -65508.2540 310.1439 347.1851 380.5181 459808.0167 -20.6993 -23.3166 PRESSURE: 870750 51.8331 47.5062 365.296 47.5062 -226.559 -295.515 365.296 -295.515 -73.0552 GPRESSURE: 870750 9.71439 28.0299 406.579 -52.9888 -62.6554 -218.244 377.901 -309.017 -87.4967 PRESSAVG: 870750 5.75079 -54.673 -18.7182 -54.673 90.9287 5.06215 -18.7182 5.06215 12.1342 GPRESSAVG: 870750 0.782403 -63.6649 -19.8441 -56.7043 95.3504 12.8597 -24.0828 0.339381 8.4671 ENERGY: 870750 2848.5519 12238.3167 6533.5210 274.4431 -120894.4199 1441.2076 0.0000 0.0000 31861.8026 -65696.5769 310.2655 -65476.0662 -65480.0661 309.1428 -82.5938 -46.8126 460464.7637 36.2712 34.8666 PRESSURE: 870800 -353.343 -243.863 -32.5821 -243.863 -384.146 15.3937 -32.5821 15.3937 -479.255 GPRESSURE: 870800 -283.096 1.30689 -76.9093 -181.352 -396.799 14.6066 -74.27 6.19815 -424.537 PRESSAVG: 870800 -56.4304 -52.9506 85.4626 -52.9506 -162.363 -19.3795 85.4626 -19.3795 -62.4176 GPRESSAVG: 870800 -61.511 -51.0035 72.7832 -47.0394 -153.967 -31.0912 96.5064 -5.21779 -57.3203 ENERGY: 870800 2848.5176 12362.1798 6556.8468 266.3846 -120614.1524 1136.3072 0.0000 0.0000 31637.8651 -65806.0514 308.0848 -65587.3213 -65583.9582 308.4288 -405.5814 -368.1442 459692.7680 -93.7372 -90.9328 PRESSURE: 870850 -27.7408 43.3058 -268.59 43.3058 -14.7058 32.1128 -268.59 32.1128 668.945 GPRESSURE: 870850 76.9019 -30.12 -120.438 146.194 7.04912 89.3462 -108.718 112.006 584.488 PRESSAVG: 870850 -56.5757 -40.1112 -69.3192 -40.1112 158.756 11.0613 -69.3192 11.0613 -17.9697 GPRESSAVG: 870850 -48.1187 -34.8315 -62.7537 -41.0179 151.039 5.18076 -70.349 26.237 -18.0507 ENERGY: 870850 2856.8565 12256.0540 6529.4435 274.2463 -120797.5657 1371.0457 0.0000 0.0000 31696.7757 -65813.1441 308.6585 -65597.1922 -65582.6907 308.4540 208.8328 222.8129 459320.9062 28.0701 28.2898 PRESSURE: 870900 147.081 -225.885 4.26627 -225.885 389.051 -62.6629 4.26627 -62.6629 19.6279 GPRESSURE: 870900 65.2077 -328.182 94.0733 -82.9248 433.212 -36.7032 97.3874 -90.7483 190.292 PRESSAVG: 870900 -58.6769 -18.6941 59.161 -18.6941 50.5423 -87.513 59.161 -87.513 54.9257 GPRESSAVG: 870900 -63.8409 -12.9024 67.6931 -16.1285 54.4752 -89.9515 54.1175 -96.9643 52.8296 ENERGY: 870900 2867.9056 12297.1028 6508.6189 239.8939 -120775.5995 1325.4653 0.0000 0.0000 31715.7282 -65820.8848 308.8430 -65602.7737 -65598.1638 307.9828 185.2534 229.5707 459834.5244 15.5970 14.4880 PRESSURE: 870950 -20.0693 -291.217 31.6578 -291.217 245.181 325.766 31.6578 325.766 -327.94 GPRESSURE: 870950 -4.4527 -235.977 -112.369 -273.655 274.125 198.195 -59.8703 239.542 -280.853 PRESSAVG: 870950 74.1687 -82.6636 29.5929 -82.6636 80.6823 97.3481 29.5929 97.3481 7.55549 GPRESSAVG: 870950 71.378 -79.5289 22.7832 -93.5737 79.9438 106.103 24.033 87.871 10.7792 ENERGY: 870950 2905.3505 12213.8636 6499.6677 245.8440 -120959.9170 1497.2921 0.0000 0.0000 31837.2817 -65760.6175 310.0267 -65544.1675 -65531.7501 309.7621 -34.2759 -3.7271 459292.9664 54.1355 54.0337 WRITING COORDINATES TO DCD FILE AT STEP 871000 WRITING COORDINATES TO RESTART FILE AT STEP 871000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 871000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 871000 176.659 284.334 251.342 284.334 -276.658 -35.4449 251.342 -35.4449 -25.4361 GPRESSURE: 871000 147.321 438.061 303.942 292.258 -237.747 -29.7968 226.419 -64.9665 -23.9827 PRESSAVG: 871000 75.3979 -110.163 -18.5327 -110.163 86.3688 -144.835 -18.5327 -144.835 6.45854 GPRESSAVG: 871000 74.0319 -108.346 -19.1019 -101.014 83.5446 -144.487 -18.5144 -135.522 4.59411 TIMING: 871000 CPU: 3433.61, 0.0292823/step Wall: 3433.61, 0.0292823/step, 1.06555 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: 871000 2913.0442 12321.8532 6477.4087 261.2460 -120836.0376 1327.9680 0.0000 0.0000 31747.7825 -65786.7350 309.1552 -65564.5780 -65573.3793 309.2458 -41.8118 -38.1362 459277.4833 56.0751 54.0569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 871000 PRESSURE: 871050 -217.572 -50.0997 164.168 -50.0997 434.561 -228.2 164.168 -228.2 -20.0046 GPRESSURE: 871050 -156.691 -52.5446 121.463 -212.632 422.084 -304.173 129.894 -145.932 52.0675 PRESSAVG: 871050 47.2815 56.0197 -66.4946 56.0197 155.218 18.4529 -66.4946 18.4529 -73.3808 GPRESSAVG: 871050 56.2758 58.4714 -73.5381 55.3982 156.878 24.4787 -56.0612 2.04473 -81.2561 ENERGY: 871050 2885.2828 12353.5177 6521.5020 257.0838 -121037.6626 1588.0830 0.0000 0.0000 31593.2917 -65838.9016 307.6507 -65615.0860 -65630.6141 308.9310 65.6614 105.8202 458733.7635 43.0395 43.9658 PRESSURE: 871100 -207.53 265.419 -34.8028 265.419 428.857 97.3912 -34.8028 97.3912 -35.9466 GPRESSURE: 871100 -112.16 289.271 -113.474 59.4103 350.773 136.811 -60.4452 28.4957 57.2345 PRESSAVG: 871100 131.124 12.1336 71.5929 12.1336 -83.4556 3.8912 71.5929 3.8912 -78.0068 GPRESSAVG: 871100 132.713 3.21048 64.7339 14.3744 -76.9728 2.90719 69.6405 12.1895 -79.7121 ENERGY: 871100 2859.9967 12355.7966 6505.6221 248.6341 -120562.4263 1193.9750 0.0000 0.0000 31645.7479 -65752.6539 308.1616 -65534.1839 -65531.3642 309.2587 61.7935 98.6158 459462.0050 -10.1128 -7.9905 PRESSURE: 871150 246.119 -256.508 230.694 -256.508 4.98589 -55.4647 230.694 -55.4647 452.094 GPRESSURE: 871150 284.716 -155.057 146.529 -252.824 -119.122 27.3273 328.539 -29.6838 563.558 PRESSAVG: 871150 125.592 -87.6989 -38.262 -87.6989 -68.3098 -14.3472 -38.262 -14.3472 3.08156 GPRESSAVG: 871150 123.503 -95.6689 -42.5354 -78.3495 -77.5987 -19.7903 -27.1293 -21.2393 8.0852 ENERGY: 871150 2873.6135 12363.6002 6488.4029 256.7361 -121103.8849 1689.3169 0.0000 0.0000 31817.2720 -65614.9434 309.8318 -65395.4704 -65396.5374 309.9755 234.3996 243.0507 458914.4677 20.1211 17.9966 PRESSURE: 871200 320.12 -196.195 261.646 -196.195 -80.3107 -66.0671 261.646 -66.0671 296.772 GPRESSURE: 871200 361.668 -56.1105 249.597 -200.35 54.517 -106.026 233.033 -187.141 194.423 PRESSAVG: 871200 114.613 -11.5732 3.83126 -11.5732 -179.356 71.4287 3.83126 71.4287 4.23529 GPRESSAVG: 871200 122.716 -2.43253 -2.97992 -4.73573 -174.393 78.7888 -2.6946 66.8755 -7.76809 ENERGY: 871200 2871.9465 12373.7204 6517.7983 250.8146 -120693.6260 1330.0509 0.0000 0.0000 31699.5265 -65649.7688 308.6852 -65430.3689 -65428.3391 309.3981 178.8603 203.5362 459653.0567 -20.1694 -19.8147 PRESSURE: 871250 -10.1524 97.1386 5.17672 97.1386 -153.5 -224.841 5.17672 -224.841 -317.247 GPRESSURE: 871250 -83.6629 22.2327 -11.2942 121.874 -189.732 -227.584 -106.249 -209.989 -135.803 PRESSAVG: 871250 55.4202 5.61009 111.301 5.61009 -106.295 -177.41 111.301 -177.41 -84.0252 GPRESSAVG: 871250 46.9672 2.00013 124.252 -0.873881 -110.305 -192.515 99.8464 -168.828 -70.6209 ENERGY: 871250 2895.0067 12318.3104 6513.4624 243.0104 -120617.8147 1258.6299 0.0000 0.0000 31825.7882 -65563.6066 309.9148 -65349.0844 -65326.7774 308.8586 -160.2997 -136.3994 459371.6465 -44.9668 -44.6528 PRESSURE: 871300 -39.1907 177.723 -181.133 177.723 162.803 50.825 -181.133 50.825 51.698 GPRESSURE: 871300 44.3394 116.374 -315.574 267.618 80.3241 30.9742 -124.201 50.9469 67.8459 PRESSAVG: 871300 -10.6029 28.2448 -51.7879 28.2448 242.889 -143.582 -51.7879 -143.582 -14.5878 GPRESSAVG: 871300 -7.35961 26.4369 -52.4305 30.6657 242.019 -137.232 -47.6934 -139.846 -21.3657 ENERGY: 871300 2867.1088 12329.7825 6460.8768 253.3130 -120888.3798 1282.0502 0.0000 0.0000 31980.0218 -65715.2268 311.4167 -65492.3783 -65497.3053 308.8430 58.4368 64.1698 458183.3615 72.5662 71.0980 PRESSURE: 871350 -30.0728 -9.66599 66.4419 -9.66599 -523.187 -119.261 66.4419 -119.261 107.324 GPRESSURE: 871350 -0.408489 -118.081 145.91 75.7673 -393.814 -0.790418 21.7909 -240.076 -2.19001 PRESSAVG: 871350 -17.9575 27.0261 -37.3427 27.0261 -43.832 7.91335 -37.3427 7.91335 10.3696 GPRESSAVG: 871350 -19.0929 24.8799 -40.8132 31.1678 -42.0128 17.3113 -35.9491 -4.43346 10.7794 ENERGY: 871350 2903.7717 12398.1571 6531.7477 254.8534 -120603.3066 1228.9266 0.0000 0.0000 31493.0831 -65792.7670 306.6749 -65569.9864 -65573.0546 309.6447 -148.6452 -132.1374 459003.3343 -17.1400 -16.7754 PRESSURE: 871400 108.641 -193.699 -150.828 -193.699 -23.9037 -5.15382 -150.828 -5.15382 -317.032 GPRESSURE: 871400 81.4996 -24.5682 -38.3962 -68.0835 70.3794 93.1055 -23.312 61.3279 -290.634 PRESSAVG: 871400 128.844 39.3478 41.8587 39.3478 -192.986 60.944 41.8587 60.944 42.0434 GPRESSAVG: 871400 122.151 51.886 63.1783 32.9796 -189.778 56.7904 40.8494 71.1545 41.733 ENERGY: 871400 2816.5273 12409.9997 6524.1547 278.3992 -120847.9635 1359.9351 0.0000 0.0000 31729.9988 -65728.9488 308.9820 -65511.9131 -65497.5936 308.5608 -77.4313 -46.2516 458792.7103 -7.3662 -8.6313 PRESSURE: 871450 -406.287 262.65 119.36 262.65 171.451 123.213 119.36 123.213 -248.618 GPRESSURE: 871450 -360.507 271.758 109.227 257.197 186.194 167.821 148.559 21.7721 -198.42 PRESSAVG: 871450 -6.89295 -24.4011 36.9539 -24.4011 17.6218 -53.1326 36.9539 -53.1326 -69.1467 GPRESSAVG: 871450 -11.4966 -25.0724 30.0973 -16.8664 16.8632 -45.8715 31.1909 -55.9471 -57.3085 ENERGY: 871450 2862.7696 12203.2977 6603.2533 258.8624 -120869.1424 1316.4661 0.0000 0.0000 31839.8893 -65784.6040 310.0521 -65566.6660 -65557.6859 309.0152 -161.1515 -124.2444 458715.7390 -19.4726 -17.3140 PRESSURE: 871500 17.4642 -153.296 -87.7278 -153.296 -245.441 19.4198 -87.7278 19.4198 -244.419 GPRESSURE: 871500 54.5754 -206.319 68.2141 -70.3696 -225.805 37.4121 -175.854 -115.232 -231.893 PRESSAVG: 871500 -120.396 6.54036 -50.1906 6.54035 -91.7461 -15.6413 -50.1906 -15.6413 49.5325 GPRESSAVG: 871500 -112.414 4.87591 -54.1328 -8.75216 -89.4072 -23.5076 -43.4693 -11.6893 37.6328 TIMING: 871500 CPU: 3448.12, 0.0290104/step Wall: 3448.12, 0.0290104/step, 1.05163 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: 871500 2812.6360 12379.6213 6534.7623 268.0543 -120789.4838 1187.1115 0.0000 0.0000 31724.8254 -65882.4730 308.9316 -65663.1942 -65657.5400 309.2093 -157.4650 -134.3742 459123.5997 -54.2033 -54.7294 PRESSURE: 871550 236.225 -27.3078 -40.3051 -27.3078 124.349 161.89 -40.3051 161.89 332.631 GPRESSURE: 871550 274.786 22.7151 -144.999 -28.3796 89.5021 98.8371 -2.54608 229.382 384.923 PRESSAVG: 871550 -31.3754 -76.7915 -24.6561 -76.7915 -24.5178 91.7529 -24.6561 91.7529 56.8822 GPRESSAVG: 871550 -29.7247 -83.7155 -19.634 -75.5107 -29.2767 90.2011 -30.2194 92.3611 61.7667 ENERGY: 871550 2838.8022 12459.9990 6591.1613 286.7716 -121043.7365 1423.2311 0.0000 0.0000 31704.4246 -65739.3466 308.7329 -65518.9689 -65520.0745 308.2457 231.0684 249.7367 458689.1373 0.3296 0.9218 PRESSURE: 871600 -112.752 -51.7144 392.307 -51.7144 -206.302 164.069 392.307 164.069 -484.085 GPRESSURE: 871600 -218.225 -93.6143 392.661 -36.6862 -89.9055 176.365 262.305 297.83 -407.15 PRESSAVG: 871600 -81.6429 -35.3009 144.184 -35.3009 -230.339 36.7331 144.184 36.7331 -66.5431 GPRESSAVG: 871600 -81.4261 -20.1391 151.054 -44.3808 -230.881 43.373 134.211 39.0511 -64.8896 ENERGY: 871600 2804.4860 12424.8517 6553.0201 276.7033 -120937.4896 1287.1552 0.0000 0.0000 31714.3513 -65876.9220 308.8296 -65654.1410 -65660.2915 309.1266 -267.7134 -238.4272 458638.0811 -126.1751 -125.7323 PRESSURE: 871650 -284.904 -107.877 -69.7036 -107.877 -316.155 403.343 -69.7036 403.343 -99.6315 GPRESSURE: 871650 -349.522 -61.792 -47.8024 -169.664 -162.554 430.654 98.1549 361.874 -103.805 PRESSAVG: 871650 23.5121 -73.6769 119.529 -73.6769 55.9658 26.5585 119.529 26.5585 62.6339 GPRESSAVG: 871650 9.69413 -85.8796 106.177 -56.2432 72.1715 18.5625 124.76 21.0379 63.1945 ENERGY: 871650 2878.4248 12390.3820 6570.7308 274.4029 -120999.9231 1238.2136 0.0000 0.0000 31715.8573 -65931.9118 308.8443 -65714.0181 -65703.9953 309.3757 -233.5635 -205.2936 458445.8743 47.3706 48.3534 PRESSURE: 871700 -139.103 221.611 164.74 221.611 238.393 -189.325 164.74 -189.325 66.0595 GPRESSURE: 871700 122.905 118.181 109.278 167.578 91.301 8.62941 85.0915 -161.448 25.2284 PRESSAVG: 871700 1.33281 33.3108 146.019 33.3108 26.655 127.02 146.019 127.02 29.3718 GPRESSAVG: 871700 13.8972 34.952 145.793 31.9935 15.0964 143.524 155.938 118.091 33.3495 ENERGY: 871700 2864.3513 12317.9727 6518.8391 271.5055 -121196.3790 1727.3476 0.0000 0.0000 31514.4234 -65981.9395 306.8827 -65758.9401 -65766.3742 308.9636 55.1164 79.8114 458110.8775 19.1199 20.7810 PRESSURE: 871750 23.4178 -104.618 143.396 -104.618 443.558 58.8088 143.396 58.8088 145.038 GPRESSURE: 871750 -14.4837 -192.222 -48.1017 -129.18 539.906 18.6751 278.959 68.046 233.098 PRESSAVG: 871750 29.3108 -21.1012 161.056 -21.1012 163.793 -65.9853 161.056 -65.9853 -31.8565 GPRESSAVG: 871750 22.4771 -18.9511 156.442 -27.0871 159.249 -64.17 156.931 -57.4915 -27.1001 ENERGY: 871750 2831.2230 12371.2685 6570.3818 259.9243 -120991.8569 1315.7599 0.0000 0.0000 31686.0059 -65957.2935 308.5536 -65738.3414 -65731.9463 308.0854 204.0049 252.8401 458488.2023 53.7490 51.5420 PRESSURE: 871800 -176.056 26.4841 173.177 26.4841 -495.689 55.8645 173.177 55.8645 -106.795 GPRESSURE: 871800 -180.897 0.242784 185.605 72.1911 -227.873 -11.485 312.902 37.1839 -296.772 PRESSAVG: 871800 -40.355 -26.5703 29.1016 -26.5703 -67.7241 11.5867 29.1016 11.5867 27.8291 GPRESSAVG: 871800 -43.5273 -27.3161 33.5571 -28.5908 -55.3669 -3.88484 30.726 15.6221 26.1834 ENERGY: 871800 2853.7454 12252.3705 6553.3485 254.5692 -120602.1178 1140.4936 0.0000 0.0000 31573.1307 -65974.4599 307.4544 -65756.4686 -65748.9256 307.1705 -259.5137 -235.1807 458865.9216 -26.7500 -24.2369 PRESSURE: 871850 -289.024 -269.492 -135.036 -269.492 -180.051 -170.342 -135.036 -170.342 -236.845 GPRESSURE: 871850 -394.132 -362.967 -250.421 -165.599 -98.0086 -204.251 -250.011 -158.773 -137.179 PRESSAVG: 871850 -247.668 -129.45 23.2014 -129.45 -123.906 -13.8309 23.2014 -13.8309 -37.2245 GPRESSAVG: 871850 -251.281 -123.32 29.7204 -125.184 -121.414 -9.1558 22.876 -19.1821 -42.5173 ENERGY: 871850 2872.9988 12351.1281 6591.6364 253.8008 -120714.0852 1233.4768 0.0000 0.0000 31537.4239 -65873.6203 307.1067 -65655.3228 -65650.1398 307.8541 -235.3069 -209.7733 458667.8513 -136.2662 -138.4041 PRESSURE: 871900 222.082 144.203 63.8771 144.203 17.1471 233.94 63.8771 233.94 -469.42 GPRESSURE: 871900 353.572 -10.2928 -25.522 158.966 -93.9349 330.896 162.702 280.626 -425.206 PRESSAVG: 871900 74.8206 -30.6505 -9.01637 -30.6505 1.73142 51.021 -9.01637 51.021 -5.3397 GPRESSAVG: 871900 80.0039 -41.1999 -17.9037 -38.3631 -5.38724 47.2506 -24.342 54.49 3.86503 ENERGY: 871900 2863.3962 12373.4145 6580.8550 297.5651 -121053.8848 1377.1500 0.0000 0.0000 31725.0941 -65836.4099 308.9342 -65614.4322 -65622.6776 308.0336 -76.7304 -55.1894 458981.1493 23.7375 26.1606 PRESSURE: 871950 311.069 4.22111 146.049 4.22111 535.785 48.3027 146.049 48.3027 -86.4291 GPRESSURE: 871950 338.235 -129.003 165.262 91.5159 635.55 -40.4262 220.658 -112.673 -122.89 PRESSAVG: 871950 36.0542 -45.6239 -4.26423 -45.6239 89.3106 -79.0838 -4.26423 -79.0838 20.3215 GPRESSAVG: 871950 43.5113 -51.6625 5.20112 -38.4375 90.0323 -62.3331 9.38925 -90.7668 16.6742 ENERGY: 871950 2912.0240 12204.6345 6522.6826 271.5834 -120830.3490 1439.2162 0.0000 0.0000 31726.7774 -65753.4308 308.9506 -65535.8736 -65528.9225 308.1584 253.4750 283.6318 458668.3410 48.5621 50.0726 WRITING COORDINATES TO DCD FILE AT STEP 872000 WRITING COORDINATES TO RESTART FILE AT STEP 872000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 872000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 872000 89.2186 49.311 -106.628 49.311 -61.9826 387.072 -106.628 387.072 -687.975 GPRESSURE: 872000 63.2248 104.689 -63.7613 82.4993 -69.3154 313.579 -106.063 280.439 -603.149 PRESSAVG: 872000 218.527 97.8263 -11.3958 97.8263 71.5221 6.91705 -11.3958 6.91705 4.65061 GPRESSAVG: 872000 216.905 92.7373 -15.3619 96.4399 65.064 -2.27724 -12.287 8.6779 13.5163 TIMING: 872000 CPU: 3462.7, 0.0291716/step Wall: 3462.7, 0.0291716/step, 1.05342 hours remaining, 81813 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 872000 2922.2319 12390.5480 6568.5313 275.5355 -120550.2105 1166.8885 0.0000 0.0000 31586.0684 -65640.4069 307.5804 -65423.4027 -65414.7618 308.3168 -220.2464 -203.0797 459444.4680 98.2331 98.4952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 872000 PRESSURE: 872050 59.0266 -254.6 90.7849 -254.6 -212.608 93.96 90.7849 93.96 29.4182 GPRESSURE: 872050 133.757 -79.8387 108.706 -280.261 -251.898 28.1822 131.591 208.435 33.4675 PRESSAVG: 872050 64.667 36.0061 18.7813 36.0061 -152.45 139.58 18.7813 139.58 -38.6004 GPRESSAVG: 872050 66.022 52.2868 22.1964 34.7818 -152.313 145.644 22.1153 128.759 -35.0077 ENERGY: 872050 2847.3036 12414.9331 6584.5482 269.7855 -120827.2484 1392.7796 0.0000 0.0000 31754.8919 -65563.0066 309.2244 -65344.7501 -65341.4962 309.2110 -41.3877 -28.2245 458525.7002 -42.1276 -40.4328 PRESSURE: 872100 2.42466 8.90712 52.5733 8.90712 -503.395 229.837 52.5733 229.837 -153.871 GPRESSURE: 872100 -61.8241 84.1914 -105.753 -177.287 -415.167 178.328 98.2221 224.551 -91.0062 PRESSAVG: 872100 26.325 -46.8716 142.97 -46.8716 45.3812 30.6084 142.97 30.6084 -12.0172 GPRESSAVG: 872100 19.9963 -48.135 139.26 -57.2602 46.4693 24.0201 147.633 34.9872 -15.214 ENERGY: 872100 2883.0558 12331.5709 6535.6569 257.4099 -120934.7858 1394.1291 0.0000 0.0000 31921.6650 -65611.2983 310.8484 -65390.1888 -65397.1286 310.0541 -218.2807 -189.3323 458742.6267 19.8963 17.0839 PRESSURE: 872150 133.75 -125.011 -19.1745 -125.011 174.605 -279.338 -19.1745 -279.338 -30.6597 GPRESSURE: 872150 281.897 -192.458 18.8565 -215.225 70.296 -332.482 -18.7464 -71.9049 59.2929 PRESSAVG: 872150 11.5193 -53.3199 232.608 -53.3199 -28.5785 5.38371 232.608 5.38371 -54.4309 GPRESSAVG: 872150 13.1543 -44.6332 230.794 -58.9294 -26.275 13.1848 226.422 6.25034 -61.1347 ENERGY: 872150 2844.1626 12501.6576 6541.7917 264.1709 -120999.5696 1396.9048 0.0000 0.0000 31870.4013 -65580.4807 310.3492 -65360.3802 -65363.0651 309.5106 92.5652 137.1619 458595.2587 -23.8300 -24.7518 PRESSURE: 872200 -275.006 45.9803 147.04 45.9803 -178.139 -120.04 147.04 -120.04 -207.04 GPRESSURE: 872200 -265.618 6.75133 89.7633 182.869 -162.092 -165.668 229.061 47.792 -146.319 PRESSAVG: 872200 53.1565 -98.6636 99.0957 -98.6636 121.546 -70.4898 99.0957 -70.4898 116.131 GPRESSAVG: 872200 54.2289 -125.912 111.567 -92.4233 113.627 -76.1331 103.045 -66.479 120.166 ENERGY: 872200 2868.4595 12431.2650 6521.9635 242.7570 -120819.4541 1313.6177 0.0000 0.0000 31766.0556 -65675.3358 309.3331 -65455.3876 -65454.7087 309.9386 -220.0616 -191.3429 459489.2323 96.9446 96.0072 PRESSURE: 872250 76.6795 -267.972 84.4705 -267.972 -1.23118 231.485 84.4705 231.485 431.63 GPRESSURE: 872250 76.6475 -257.312 100.786 -181.751 -35.2225 145.982 136.031 302.301 461.156 PRESSAVG: 872250 -148.104 -40.6252 63.701 -40.6252 -138.019 63.1489 63.701 63.1489 -45.4803 GPRESSAVG: 872250 -155.548 -23.3885 64.9878 -41.3095 -137.802 57.7305 66.9189 58.7147 -38.3528 ENERGY: 872250 2802.3163 12392.9430 6545.8246 261.5383 -120628.5475 1288.2523 0.0000 0.0000 31517.4388 -65820.2340 306.9121 -65603.1311 -65591.9982 308.5663 169.0261 167.5269 459739.0193 -110.5342 -110.5678 PRESSURE: 872300 -172.037 154.29 371.701 154.29 -309.996 -146.643 371.701 -146.643 -27.0904 GPRESSURE: 872300 -33.5674 127.889 277.79 121.837 -295.711 -85.858 394.579 -76.9626 -47.2505 PRESSAVG: 872300 -157.936 -51.7012 168.454 -51.7012 -158.306 70.1336 168.454 70.1336 38.1342 GPRESSAVG: 872300 -160.886 -55.4523 164.268 -52.0315 -152.972 81.2919 151.275 66.6575 32.9747 ENERGY: 872300 2815.0649 12437.6118 6550.4042 270.0694 -120850.4681 1365.0133 0.0000 0.0000 31610.8908 -65801.4137 307.8221 -65577.4110 -65593.1314 307.8832 -169.7077 -125.5098 459216.0410 -92.7024 -93.6277 PRESSURE: 872350 49.1421 41.2378 -157.535 41.2378 -269.556 89.6186 -157.535 89.6186 106.947 GPRESSURE: 872350 42.012 121.458 -67.2403 113.474 -164.352 52.0533 -99.433 11.4762 56.2057 PRESSAVG: 872350 48.856 -39.7039 83.4453 -39.7039 -125.746 126.07 83.4453 126.07 46.8456 GPRESSAVG: 872350 58.8639 -32.7909 88.8524 -35.5861 -127.917 110.834 86.9633 127.702 40.3097 ENERGY: 872350 2834.4890 12419.2157 6572.2317 268.6812 -120922.8373 1365.3014 0.0000 0.0000 31575.9338 -65886.9845 307.4817 -65664.8381 -65672.4171 308.1952 -37.8225 -22.0449 458647.4748 -10.0147 -9.5812 LDB: TIME 3481.1 LOAD: AVG 2.66336 MAX 2.77467 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.812175 LDB: TIME 3481.11 LOAD: AVG 2.66336 MAX 2.71406 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.812175 PRESSURE: 872400 410.637 -447.969 266.63 -447.969 181.91 77.0289 266.63 77.0289 -152.368 GPRESSURE: 872400 335.472 -443.397 175.928 -417.637 219.81 125.918 240.196 1.75994 -27.7645 PRESSAVG: 872400 89.0566 -79.6614 33.2448 -79.6614 -107.497 11.9488 33.2448 11.9488 46.939 GPRESSAVG: 872400 88.6642 -88.3519 29.1416 -66.0367 -107.89 18.8311 24.0325 0.439682 51.3446 ENERGY: 872400 2870.5399 12422.6237 6601.0734 269.8118 -121185.1825 1510.6345 0.0000 0.0000 31725.0418 -65785.4574 308.9337 -65569.6933 -65552.6460 309.2031 146.7263 175.8389 458137.4668 9.4995 10.7061 PRESSURE: 872450 -245.379 71.3072 232.353 71.3072 -358.593 14.3542 232.353 14.3542 -233.776 GPRESSURE: 872450 -205.502 24.0102 159.203 22.0548 -204.352 99.211 302.782 -50.4002 -282.791 PRESSAVG: 872450 -86.2304 -28.6166 17.6655 -28.6166 -236.665 162.598 17.6655 162.598 -52.1267 GPRESSAVG: 872450 -81.6021 -25.06 19.8566 -43.0593 -235.207 167.59 20.9771 169.947 -54.851 ENERGY: 872450 2935.5413 12245.8414 6594.6430 280.8308 -120856.0160 1222.7965 0.0000 0.0000 31719.9283 -65856.4349 308.8839 -65637.2811 -65632.3382 308.8155 -279.2493 -230.8815 459070.8201 -125.0074 -123.8866 PRESSURE: 872500 -103.02 -270.475 216.749 -270.475 -20.1799 131.557 216.749 131.557 -328.546 GPRESSURE: 872500 -50.1048 -251.69 205.176 -343.476 -7.7644 -7.42687 92.358 68.9206 -323.358 PRESSAVG: 872500 14.8024 3.70749 49.733 3.70749 -68.4759 -26.1127 49.733 -26.1127 -50.4977 GPRESSAVG: 872500 11.4588 -2.24034 51.4446 2.91252 -70.7862 -21.5831 50.0407 -38.3276 -51.0143 TIMING: 872500 CPU: 3477.27, 0.0291332/step Wall: 3477.27, 0.0291332/step, 1.04799 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: 872500 2908.9049 12388.9371 6532.9547 273.3602 -120919.2869 1385.8821 0.0000 0.0000 31612.0590 -65817.1888 307.8335 -65599.1295 -65590.8803 308.8697 -150.5818 -127.0757 458815.0976 -34.7238 -36.7806 PRESSURE: 872550 -103.488 -228.697 73.6932 -228.697 -510.759 -29.8332 73.6932 -29.8332 -128.091 GPRESSURE: 872550 -206.004 -200.783 -27.8677 -267.434 -414.846 -104.876 44.6667 18.7576 -4.44312 PRESSAVG: 872550 20.4194 36.476 100.912 36.476 36.9736 -18.9029 100.912 -18.9029 63.9553 GPRESSAVG: 872550 12.3988 42.8999 103.895 35.1291 52.7658 -21.9772 97.5559 -17.6422 57.7198 ENERGY: 872550 2813.3405 12483.7399 6564.1470 266.1216 -120812.3988 1368.9934 0.0000 0.0000 31551.9079 -65764.1485 307.2478 -65543.0777 -65545.0123 308.2326 -247.4459 -208.4311 458782.5287 40.4494 40.9615 PRESSURE: 872600 -293.903 -20.3129 239.638 -20.3129 -27.4 81.3664 239.638 81.3664 -86.7519 GPRESSURE: 872600 -226.048 -105.434 195.594 147.118 -62.8313 223.956 225.138 122.984 -79.2902 PRESSAVG: 872600 87.7668 -111.899 -75.1215 -111.899 -46.9925 -65.8941 -75.1215 -65.8941 1.09976 GPRESSAVG: 872600 88.5106 -117.595 -79.2927 -102.979 -53.9189 -72.7914 -78.0555 -66.8216 4.71145 ENERGY: 872600 2866.7041 12295.9894 6578.3291 273.5953 -120651.1451 1186.7976 0.0000 0.0000 31757.9060 -65691.8236 309.2537 -65473.5670 -65462.6824 308.9362 -136.0182 -122.7233 459005.0603 13.9580 13.1010 PRESSURE: 872650 148.465 -49.2851 186.409 -49.2851 317.633 -200.469 186.409 -200.469 346.176 GPRESSURE: 872650 249.81 -5.64173 127.413 -128.863 386.274 -105.615 154.446 -290.723 212.337 PRESSAVG: 872650 51.9298 -35.3939 160.349 -35.3939 41.1081 39.2881 160.349 39.2881 15.9429 GPRESSAVG: 872650 55.4898 -27.1647 155.325 -41.0626 41.3407 51.9395 154.995 40.985 10.5201 ENERGY: 872650 2866.8939 12405.6313 6596.7385 248.6341 -120896.6142 1401.6919 0.0000 0.0000 31611.2736 -65765.7509 307.8259 -65541.0023 -65554.0718 309.0689 270.7581 282.8067 458444.4817 36.3269 35.7835 PRESSURE: 872700 -211.912 145.468 -289.263 145.468 560.614 -280.813 -289.263 -280.813 45.0595 GPRESSURE: 872700 -277.954 -32.0456 -275.284 95.7601 575.131 -276.059 -135.758 -236.381 119.084 PRESSAVG: 872700 45.8914 -23.4138 -54.7493 -23.4138 297.436 -73.706 -54.7493 -73.706 22.9435 GPRESSAVG: 872700 50.02 -37.0075 -54.7401 -23.4823 294.981 -84.4235 -40.8249 -60.5534 27.1481 ENERGY: 872700 2923.4716 12424.1670 6487.6136 263.1896 -121028.5335 1550.3649 0.0000 0.0000 31835.6114 -65544.1152 310.0104 -65324.4121 -65318.2654 310.1730 131.2539 138.7537 457571.8978 122.0902 124.0498 PRESSURE: 872750 -131.939 2.81369 229.963 2.81369 266.778 -40.5007 229.963 -40.5007 -23.1721 GPRESSURE: 872750 16.3275 31.7209 218.717 -50.0886 279.352 -93.7043 297.189 -78.0147 -115.785 PRESSAVG: 872750 -92.6764 -76.4074 -32.3692 -76.4074 86.7095 -31.0223 -32.3692 -31.0223 31.9118 GPRESSAVG: 872750 -96.0272 -69.527 -24.5503 -91.2241 86.1255 -28.3681 -44.9226 -41.7391 33.6927 ENERGY: 872750 2892.0524 12348.8660 6580.7053 264.6791 -120689.6947 1224.7761 0.0000 0.0000 31830.8538 -65547.7621 309.9641 -65328.3497 -65317.6680 310.0871 37.2222 59.9647 458878.4207 8.6483 7.9303 PRESSURE: 872800 214.705 -74.8582 -103.983 -74.8582 156.622 -175.359 -103.983 -175.359 -94.6509 GPRESSURE: 872800 230.758 7.81632 10.7951 -37.8708 106.212 -33.0848 -236.772 -239.656 -6.74628 PRESSAVG: 872800 152.032 49.613 -77.4764 49.613 -75.7047 21.6998 -77.4764 21.6998 24.1945 GPRESSAVG: 872800 150.261 42.587 -86.4983 69.1367 -75.3161 28.9125 -66.8543 23.6423 26.1064 ENERGY: 872800 2874.9065 12514.9528 6529.4372 250.7023 -121147.6645 1508.8070 0.0000 0.0000 32022.9916 -65445.8671 311.8351 -65226.9244 -65213.1708 309.7354 92.2252 110.0748 459223.3790 33.5074 33.6838 PRESSURE: 872850 -72.7482 -80.6845 300.309 -80.6845 -282.407 163.022 300.309 163.022 226.705 GPRESSURE: 872850 -13.1973 -181.457 340.264 -110.729 -253.283 80.2901 257.54 280.897 180.518 PRESSAVG: 872850 -53.8874 2.77109 122.166 2.77109 35.4615 -35.4548 122.166 -35.4548 -6.21171 GPRESSAVG: 872850 -54.1954 8.39096 128.603 -10.3436 29.9779 -50.485 112.958 -33.3638 -6.4106 ENERGY: 872850 2857.7186 12455.1399 6584.2385 268.0445 -120989.5259 1490.1788 0.0000 0.0000 31805.3944 -65528.8110 309.7162 -65309.3751 -65298.1590 309.9437 -42.8169 -28.6540 459386.3567 -8.2125 -10.2094 PRESSURE: 872900 -225.345 -58.0914 -237.37 -58.0914 246.156 152.766 -237.37 152.766 173.149 GPRESSURE: 872900 -222.009 -143.896 -211.275 -42.9391 302.402 124.958 -431.442 271.069 149.941 PRESSAVG: 872900 -43.985 75.8475 -92.1176 75.8475 -21.663 82.155 -92.1176 82.155 -53.8884 GPRESSAVG: 872900 -59.0671 72.8276 -111.826 79.3867 -6.42132 86.7777 -89.8565 80.7961 -55.4995 ENERGY: 872900 2993.0890 12313.7748 6528.5799 262.1258 -120881.7821 1456.5378 0.0000 0.0000 31640.3900 -65687.2849 308.1094 -65463.2595 -65468.7196 310.0117 64.6535 76.7780 459662.3323 -39.8455 -40.3293 PRESSURE: 872950 -186.98 -125.961 23.3699 -125.961 -372.23 69.332 23.3699 69.332 -90.898 GPRESSURE: 872950 -163.764 -14.3786 42.2124 -102.093 -379.656 12.2679 -46.0767 -3.49896 -83.8704 PRESSAVG: 872950 -150.981 -7.4937 -23.3098 -7.4937 97.3137 -97.3408 -23.3098 -97.3408 19.7136 GPRESSAVG: 872950 -139.682 -15.2666 -10.4444 -2.2625 90.866 -95.8104 -24.5254 -100.429 13.6143 ENERGY: 872950 2978.0626 12373.9975 6575.0111 248.9469 -120506.0687 1116.2319 0.0000 0.0000 31563.7449 -65650.0737 307.3630 -65425.9111 -65434.0375 309.4613 -216.7028 -209.0969 459787.2907 -11.3179 -11.7338 WRITING COORDINATES TO DCD FILE AT STEP 873000 WRITING COORDINATES TO RESTART FILE AT STEP 873000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 873000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 873000 -424.611 30.6324 -15.8737 30.6324 -16.206 228.569 -15.8737 228.569 -214.881 GPRESSURE: 873000 -481.703 42.4097 -104.482 20.7939 10.5862 183.243 -37.5591 334.827 -134.794 PRESSAVG: 873000 -242.493 4.85326 -2.183 4.85326 -49.822 70.7382 -2.183 70.7382 26.6803 GPRESSAVG: 873000 -248.575 17.9404 -12.209 -0.367977 -48.5928 74.2939 -7.23234 64.908 22.5661 TIMING: 873000 CPU: 3491.68, 0.0288107/step Wall: 3491.68, 0.0288107/step, 1.03238 hours remaining, 81820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 873000 2895.1340 12337.9492 6516.4989 255.0849 -120606.6652 1156.3186 0.0000 0.0000 31829.5507 -65616.1289 309.9514 -65397.0580 -65386.6290 308.7136 -218.5661 -201.9704 459698.2365 -88.5449 -91.5339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 873000 PRESSURE: 873050 -634.55 116.415 -121.761 116.415 -426.491 269.023 -121.761 269.023 204.973 GPRESSURE: 873050 -567.723 32.7521 -124.25 -89.231 -500.297 426.241 -31.4916 224.739 266.448 PRESSAVG: 873050 -240.913 16.4154 57.9696 16.4154 -42.6185 119.535 57.9696 119.535 -141.805 GPRESSAVG: 873050 -238.301 -4.03706 63.3889 16.3576 -52.991 115.121 60.1866 140.84 -132.01 ENERGY: 873050 2973.7928 12364.0129 6554.5404 276.7171 -120487.3163 1126.5308 0.0000 0.0000 31660.7975 -65530.9249 308.3081 -65307.9087 -65310.5626 308.6814 -285.3561 -267.1907 460107.9308 -141.7789 -141.1008 PRESSURE: 873100 327.688 -100.848 16.2263 -100.848 271.672 342.269 16.2263 342.269 51.6001 GPRESSURE: 873100 270.859 -89.5522 14.6173 -6.06058 312.873 296.119 -36.7489 204.764 112.68 PRESSAVG: 873100 -225.134 8.02234 -85.7013 8.02234 -208.751 34.5354 -85.7013 34.5354 -20.524 GPRESSAVG: 873100 -221.731 18.6294 -92.0586 8.52747 -217.667 25.102 -71.9413 28.2944 -18.2936 ENERGY: 873100 2886.9933 12315.3249 6589.5282 241.6073 -120785.9447 1369.3774 0.0000 0.0000 31850.5611 -65532.5525 310.1560 -65309.2295 -65312.1411 310.1849 216.9867 232.1375 459626.7895 -151.4697 -152.5639 PRESSURE: 873150 -364.933 -105.366 -255.415 -105.366 -391.057 -66.1688 -255.415 -66.1688 -220.124 GPRESSURE: 873150 -375.198 -0.118662 -103.782 14.5501 -357.067 -170.74 -311.8 -90.8369 -261.272 PRESSAVG: 873150 -21.4458 -3.55668 -54.6489 -3.55668 104.154 15.2414 -54.6489 15.2414 -37.48 GPRESSAVG: 873150 -30.3755 10.4895 -50.9343 4.95444 116.819 26.0847 -63.048 4.45118 -45.7463 ENERGY: 873150 2994.2630 12451.2853 6589.2294 269.1500 -120948.9603 1451.2052 0.0000 0.0000 31748.2054 -65445.6219 309.1593 -65219.7631 -65233.6034 309.9732 -325.3715 -331.1789 459734.3757 15.0760 13.5656 PRESSURE: 873200 253.477 14.5935 156.348 14.5935 378.385 -338.49 156.348 -338.49 297.799 GPRESSURE: 873200 134.537 -65.5264 129.643 -15.6981 353.302 -318.126 197.596 -377.148 454.738 PRESSAVG: 873200 79.2338 32.1571 -100.153 32.1571 141.522 -72.7577 -100.153 -72.7577 17.2518 GPRESSAVG: 873200 87.2788 26.3287 -92.7407 29.0752 129.2 -74.4407 -90.7024 -75.2613 20.81 ENERGY: 873200 2913.8122 12356.1997 6546.0996 269.0998 -121049.1358 1581.6767 0.0000 0.0000 31944.4010 -65437.8466 311.0698 -65217.0862 -65209.5278 310.1616 309.8872 314.1923 458543.7050 79.3357 79.0963 PRESSURE: 873250 150.221 112.393 119.382 112.393 -115.391 97.0162 119.382 97.0162 154.768 GPRESSURE: 873250 105.494 106.505 35.727 54.3487 -81.0271 254.554 70.2962 16.0958 163.276 PRESSAVG: 873250 95.6488 -99.5273 73.4829 -99.5273 50.7624 28.0868 73.4829 28.0868 -110.587 GPRESSAVG: 873250 96.7736 -109.268 66.8695 -104.192 54.5603 29.1586 70.0367 38.7685 -109.961 ENERGY: 873250 2884.4900 12655.0016 6512.5290 261.0146 -120976.4050 1369.1928 0.0000 0.0000 31817.0078 -65477.1692 309.8293 -65250.7366 -65261.6133 310.5663 63.1995 62.5809 459030.0285 11.9414 13.7910 PRESSURE: 873300 616.937 43.78 -234.117 43.78 28.2617 -127.038 -234.117 -127.038 78.4651 GPRESSURE: 873300 564.982 42.2525 -217.357 48.8933 184.279 -123.134 -215.514 -127.149 48.3573 PRESSAVG: 873300 104.996 113.138 -166.317 113.138 168.375 87.9895 -166.317 87.9895 45.9279 GPRESSAVG: 873300 105.617 111.071 -160.382 121.09 172.918 82.9543 -173.704 89.7858 39.3118 ENERGY: 873300 2844.4500 12577.4475 6527.4330 257.6722 -121139.4876 1541.6546 0.0000 0.0000 31826.0169 -65564.8133 309.9170 -65341.4774 -65338.3067 309.9155 241.2213 265.8728 458427.3742 106.4329 105.9487 PRESSURE: 873350 -245.172 274.27 44.0437 274.27 644.846 268.592 44.0437 268.592 253.396 GPRESSURE: 873350 -300.51 78.0527 9.21029 159.404 748.368 314.912 97.6134 238.299 340.172 PRESSAVG: 873350 -82.4558 -54.7731 -16.5303 -54.7731 178.694 39.9266 -16.5303 39.9266 -4.01612 GPRESSAVG: 873350 -78.6047 -61.2526 -29.1268 -52.3009 180.709 40.4168 -4.41397 35.2037 -11.4542 ENERGY: 873350 2890.3061 12432.0034 6554.0793 274.0284 -120871.0041 1435.0426 0.0000 0.0000 31794.6556 -65490.8886 309.6116 -65270.9287 -65257.2136 309.3616 217.6902 262.6767 459140.0015 30.7408 30.2166 PRESSURE: 873400 332.769 183.679 52.7354 183.679 68.5 -242.666 52.7354 -242.666 57.3675 GPRESSURE: 873400 214.357 279.898 87.7756 266.317 120.833 -256.7 79.2504 -117.08 139.907 PRESSAVG: 873400 35.0004 34.4105 -26.3484 34.4105 101.421 46.105 -26.3484 46.105 -16.6103 GPRESSAVG: 873400 27.9614 50.9278 -24.6234 14.2941 91.7637 40.8241 -33.941 60.7384 -8.38609 ENERGY: 873400 2893.5922 12378.8324 6460.9783 258.8870 -120707.9393 1510.2907 0.0000 0.0000 31751.8955 -65453.4632 309.1952 -65228.9920 -65232.6822 309.2512 152.8787 158.3656 459840.3845 39.9369 37.1130 PRESSURE: 873450 -281.668 220.61 -236.275 220.61 -14.2907 58.8653 -236.275 58.8653 200.658 GPRESSURE: 873450 -243.034 179.648 -152.657 302.433 77.9088 23.4034 -209.955 106.632 188.68 PRESSAVG: 873450 -132.826 -7.11136 -23.9565 -7.11136 -16.1372 -16.75 -23.9565 -16.75 1.52621 GPRESSAVG: 873450 -125.961 -12.5512 -20.2747 8.82872 -14.2455 -10.7089 -18.1752 -21.2222 2.00953 ENERGY: 873450 3012.8153 12685.7805 6511.6061 264.3757 -121012.5797 1538.2922 0.0000 0.0000 31591.5146 -65408.1953 307.6334 -65179.1150 -65197.4678 309.7365 -31.7671 7.8517 459156.0685 -49.1458 -46.0656 PRESSURE: 873500 -116.881 28.1657 14.835 28.1657 42.5323 -92.5285 14.835 -92.5285 319.627 GPRESSURE: 873500 -52.2921 -70.6483 88.9633 247.009 26.4303 -51.395 1.01866 -21.2477 348.066 PRESSAVG: 873500 4.04815 17.6606 5.22695 17.6606 273.234 -109.748 5.22695 -109.748 8.20839 GPRESSAVG: 873500 8.72275 14.8347 3.71823 12.8017 263.652 -104.133 5.8984 -120.728 18.2561 TIMING: 873500 CPU: 3506.04, 0.0287213/step Wall: 3506.04, 0.0287213/step, 1.02519 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: 873500 2909.2010 12386.2134 6587.8027 255.3320 -120869.7512 1427.0014 0.0000 0.0000 31927.1739 -65377.0269 310.9020 -65156.7506 -65144.7610 310.2927 81.7593 107.4015 459383.2559 95.1634 96.8770 PRESSURE: 873550 412.525 -96.0557 -162.208 -96.0557 -54.4067 -243.965 -162.208 -243.965 45.1449 GPRESSURE: 873550 337.395 -55.4272 -249.711 -89.6485 96.9177 -144.021 -187.374 -233.369 12.7727 PRESSAVG: 873550 -80.6682 6.11735 66.8357 6.11735 10.3567 -21.7011 66.8357 -21.7011 -25.1953 GPRESSAVG: 873550 -73.9458 10.7333 59.8155 6.1771 11.8353 -33.7192 64.1282 -13.4156 -37.3598 ENERGY: 873550 2882.3164 12398.0381 6550.6127 257.0451 -120940.4265 1517.3374 0.0000 0.0000 31945.8577 -65389.2192 311.0840 -65164.6615 -65168.1372 310.3726 134.4211 149.0284 460345.1164 -31.8356 -33.1568 PRESSURE: 873600 362.868 -285.764 -147.081 -285.764 -134.233 128.959 -147.081 128.959 -124.051 GPRESSURE: 873600 469.77 -187.235 13.2636 -236.979 -226.45 -53.9468 -239.916 173.685 -169.392 PRESSAVG: 873600 214.371 -74.8753 -34.1562 -74.8753 27.8364 -123.32 -34.1562 -123.32 29.4157 GPRESSAVG: 873600 202.987 -80.057 -32.804 -71.9672 34.902 -115.717 -26.0185 -126.798 31.4693 ENERGY: 873600 2944.6690 12489.1405 6578.5065 254.6470 -120948.9876 1465.6877 0.0000 0.0000 31964.8686 -65251.4683 311.2691 -65027.1823 -65032.4417 310.7855 34.8615 24.6427 460366.1861 90.5412 89.7861 PRESSURE: 873650 -380.819 38.1466 21.1368 38.1466 -552.777 -242.931 21.1368 -242.931 -395.923 GPRESSURE: 873650 -389.888 79.0954 69.0062 12.3402 -375.167 -212.476 129.358 -338.965 -431.281 PRESSAVG: 873650 165.198 -37.4946 -6.68435 -37.4946 106.182 -24.2695 -6.68435 -24.2695 -51.1713 GPRESSAVG: 873650 163.181 -40.6827 -2.46196 -39.5877 107.965 -25.7558 -2.96386 -23.6145 -46.1408 ENERGY: 873650 2933.2298 12503.3078 6525.5438 278.8186 -120630.2837 1285.2933 0.0000 0.0000 31796.6710 -65307.4194 309.6312 -65081.1982 -65094.5404 310.6028 -443.1729 -398.7786 460737.9460 73.4028 75.0017 PRESSURE: 873700 -93.5674 -601.656 157.34 -601.656 -710.909 -239.914 157.34 -239.914 -87.3485 GPRESSURE: 873700 -202.887 -619.253 -23.7187 -610.146 -554.89 -247.816 209.915 -95.188 -71.0445 PRESSAVG: 873700 -54.3354 -197.172 -20.2903 -197.172 -178.859 -175.752 -20.2903 -175.752 -78.7443 GPRESSAVG: 873700 -51.5389 -197.298 -23.8081 -202.049 -172.668 -176.617 -17.5688 -164.624 -90.7444 ENERGY: 873700 2950.6231 12377.4216 6544.1736 267.5705 -120429.5284 1193.0721 0.0000 0.0000 31859.2945 -65237.3731 310.2410 -65011.9480 -65023.1523 310.7485 -297.2750 -276.2736 460182.8371 -103.9795 -104.9839 PRESSURE: 873750 -207.057 215.318 -121.058 215.318 542.441 193.044 -121.058 193.044 424.091 GPRESSURE: 873750 -80.173 226.902 -189.926 252.997 435.878 266.705 -79.9189 -1.06446 490.131 PRESSAVG: 873750 48.9634 -195.29 -22.7817 -195.29 136.948 -23.141 -22.7817 -23.141 31.898 GPRESSAVG: 873750 52.1191 -180.69 -26.6146 -200.97 129.717 -14.0661 -32.1983 -27.4325 33.9867 ENERGY: 873750 2903.9674 12381.0039 6598.5775 251.9578 -120602.4377 1405.4903 0.0000 0.0000 31924.0465 -65137.3943 310.8716 -64917.1879 -64907.2627 311.1629 253.1586 281.9455 460049.7781 72.6031 71.9408 PRESSURE: 873800 -216.011 -56.5431 -14.9326 -56.5431 -367.613 44.5752 -14.9326 44.5752 -127.649 GPRESSURE: 873800 -203.17 -36.6869 49.1457 -101.82 -330.573 142.185 70.3016 134.225 -123.329 PRESSAVG: 873800 -231.488 -60.458 40.9834 -60.458 -104.273 12.3374 40.9834 12.3374 1.67232 GPRESSAVG: 873800 -229.089 -70.2767 48.2944 -44.1337 -113.981 13.4214 37.5074 9.46291 7.15828 ENERGY: 873800 2873.1708 12339.9553 6600.5581 263.2190 -120477.4570 1215.2567 0.0000 0.0000 31955.4791 -65229.8181 311.1777 -65007.8215 -65005.1274 311.2060 -237.0910 -219.0241 460203.7232 -111.3630 -111.9707 PRESSURE: 873850 -484.464 278.233 162.263 278.233 -19.2273 250.678 162.263 250.678 56.0615 GPRESSURE: 873850 -456.085 209.562 70.672 386.911 13.3713 160.541 363.778 214.434 63.9351 PRESSAVG: 873850 -126.891 22.3439 -30.4971 22.3439 -102.119 53.3143 -30.4971 53.3143 21.737 GPRESSAVG: 873850 -134.452 20.1195 -34.3666 18.0725 -90.4327 45.824 -21.7774 44.0237 16.1912 ENERGY: 873850 2923.9617 12403.4897 6562.7461 285.9613 -120646.3572 1452.0599 0.0000 0.0000 31983.1551 -65034.9835 311.4472 -64814.5259 -64810.0888 310.7978 -149.2100 -126.2594 460827.6461 -69.0909 -69.5647 PRESSURE: 873900 -24.3911 -148.942 84.0185 -148.942 150.713 -217.916 84.0185 -217.916 27.6539 GPRESSURE: 873900 108.035 -223.27 128.255 14.6697 88.6664 -170.207 122.655 -14.0568 69.3705 PRESSAVG: 873900 -156.172 37.9312 164.766 37.9312 -95.0204 -9.05503 164.766 -9.05503 41.029 GPRESSAVG: 873900 -145.16 31.7771 165.911 44.6346 -106.557 -1.89577 156.209 -9.69748 39.6742 ENERGY: 873900 2841.6369 12515.8945 6576.4861 267.3787 -120555.1331 1301.0929 0.0000 0.0000 31961.1624 -65091.4816 311.2330 -64863.9348 -64885.0527 311.2330 51.3253 88.6905 460488.3539 -70.0543 -70.6809 PRESSURE: 873950 -82.1515 118.607 132.019 118.607 -233.568 -158.31 132.019 -158.31 -362.991 GPRESSURE: 873950 -21.6876 205.731 108.343 228.541 -190.55 -105.929 10.6824 -59.0469 -403.531 PRESSAVG: 873950 77.6529 59.2925 -85.6681 59.2925 30.9819 -7.47822 -85.6681 -7.47822 -10.1456 GPRESSAVG: 873950 71.1428 66.8297 -98.8016 61.0396 36.2353 -9.00029 -85.8566 -7.32613 -10.066 ENERGY: 873950 2866.6954 12504.5388 6569.2340 267.1499 -121156.3310 1616.9176 0.0000 0.0000 32191.3723 -65140.4230 313.4748 -64919.1340 -64914.9213 312.1641 -226.2368 -205.2562 460664.2388 32.8298 32.4374 WRITING COORDINATES TO DCD FILE AT STEP 874000 WRITING COORDINATES TO RESTART FILE AT STEP 874000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 874000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 874000 -19.0239 56.1912 -139.408 56.1912 -150.82 -148.199 -139.408 -148.199 412.091 GPRESSURE: 874000 31.8785 72.1653 -127.308 161.511 -89.5131 -249.95 -197.343 -122.664 383.148 PRESSAVG: 874000 38.0503 37.0547 -149.076 37.0547 -19.475 22.2226 -149.076 22.2226 -93.4999 GPRESSAVG: 874000 39.7902 37.8614 -143.674 41.1347 -25.3624 19.6009 -151.896 32.377 -88.634 TIMING: 874000 CPU: 3520.37, 0.0286624/step Wall: 3520.37, 0.0286624/step, 1.01911 hours remaining, 81803 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 874000 2916.4649 12398.3539 6534.7402 251.9823 -120711.1633 1417.1285 0.0000 0.0000 32072.0060 -65120.4876 312.3124 -64897.7209 -64896.9911 311.4181 80.7490 108.5045 460699.4878 -24.9749 -24.7354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 874000 PRESSURE: 874050 -176.304 100.283 162.91 100.283 205.856 88.5018 162.91 88.5018 289.024 GPRESSURE: 874050 -102.424 119.96 217.648 86.1322 93.2963 54.9574 296.781 4.60605 375.893 PRESSAVG: 874050 -73.4568 -89.944 -4.87271 -89.944 104.297 -141.617 -4.87271 -141.617 -6.80898 GPRESSAVG: 874050 -76.1438 -79.5553 -11.8811 -99.5561 104.497 -151.541 14.4989 -144.603 -15.0216 ENERGY: 874050 2899.7667 12426.7324 6550.3788 250.4822 -120795.0002 1416.6474 0.0000 0.0000 32115.3079 -65135.6848 312.7341 -64917.7384 -64900.3737 311.1457 106.1921 122.2550 459907.8145 8.0105 4.4439 PRESSURE: 874100 -116.117 59.2277 -80.1147 59.2277 76.8931 123.076 -80.1147 123.076 15.1292 GPRESSURE: 874100 -71.5885 28.7229 -95.6691 127.234 113.547 105.013 -13.3474 107.962 13.9988 PRESSAVG: 874100 28.4442 11.3979 82.4987 11.3979 36.7085 11.9528 82.4987 11.9528 29.0655 GPRESSAVG: 874100 16.3093 -7.96006 84.92 16.1067 33.449 17.4821 70.7624 14.3795 42.8792 ENERGY: 874100 2923.7699 12374.6434 6567.4789 267.1396 -120672.5093 1432.1295 0.0000 0.0000 31826.6370 -65280.7110 309.9230 -65055.4682 -65067.4136 311.2944 -8.0316 18.6526 460031.5261 31.4061 30.8791 PRESSURE: 874150 -202.959 -9.87957 -202.275 -9.87957 246.381 -69.8556 -202.275 -69.8556 270.624 GPRESSURE: 874150 -125.873 91.2968 -265.422 96.7897 290.061 -92.5034 -212.879 -143.062 229.956 PRESSAVG: 874150 -15.6327 41.3961 17.4981 41.3961 51.6182 10.8362 17.4981 10.8362 -84.7895 GPRESSAVG: 874150 -13.4961 54.2636 18.4394 39.9191 54.5201 16.4626 19.7302 13.7511 -91.0126 ENERGY: 874150 2886.1483 12444.0173 6583.8720 248.8828 -120773.8016 1237.4444 0.0000 0.0000 31976.8874 -65396.5494 311.3861 -65177.8956 -65166.6198 310.2107 104.6819 131.3814 459901.9568 -16.2680 -16.6629 PRESSURE: 874200 -0.882652 77.9826 -355.552 77.9826 8.43297 141.712 -355.552 141.712 -171.671 GPRESSURE: 874200 -7.79657 102.577 -487.12 -36.3981 63.2761 87.4023 -289.7 -14.2931 -82.9304 PRESSAVG: 874200 222.978 123.75 -33.1898 123.75 180.222 14.182 -33.1898 14.182 66.1686 GPRESSAVG: 874200 228.096 119.728 -38.7478 122.573 180.816 18.6302 -23.4173 1.22955 67.4529 ENERGY: 874200 2939.8132 12292.4015 6598.6839 241.0390 -120714.7054 1397.8791 0.0000 0.0000 31909.4041 -65335.4847 310.7290 -65114.4433 -65116.3986 310.8157 -54.7070 -9.1503 459429.8479 156.4560 158.7882 PRESSURE: 874250 117.117 146.982 54.9106 146.982 -118.735 -235.912 54.9106 -235.912 35.0706 GPRESSURE: 874250 228.918 60.3544 54.6598 0.124273 -42.1436 -309.18 37.895 -238.497 -92.1305 PRESSAVG: 874250 19.1684 79.1844 -77.5697 79.1844 21.2614 -41.7937 -77.5697 -41.7937 -36.5673 GPRESSAVG: 874250 21.202 72.8648 -68.5629 82.1806 23.9256 -47.547 -74.8875 -34.9041 -37.462 ENERGY: 874250 2837.7998 12477.3173 6598.3698 266.9170 -120854.4084 1445.1603 0.0000 0.0000 31890.2668 -65338.5773 310.5426 -65119.0314 -65114.7623 310.6718 11.1508 31.5481 459800.1681 1.2875 2.5552 PRESSURE: 874300 7.60768 130.705 -261.892 130.705 -226.171 -112.523 -261.892 -112.523 -129.921 GPRESSURE: 874300 57.6679 98.4637 -152.045 126.514 -247.734 -38.2883 -178.179 -191.066 -34.398 PRESSAVG: 874300 96.8418 14.8865 -69.6697 14.8865 -124.905 35.1455 -69.6697 35.1455 40.3837 GPRESSAVG: 874300 104.507 27.0202 -66.6548 2.79863 -126.959 54.6197 -76.8368 27.1304 36.393 ENERGY: 874300 2919.3897 12404.4382 6576.1297 258.1804 -120279.0185 1132.9632 0.0000 0.0000 31821.3311 -65166.5863 309.8714 -64944.6671 -64952.6132 310.8422 -116.1615 -74.8213 459801.5447 4.1069 4.6469 PRESSURE: 874350 -136.462 -128.789 85.5162 -128.789 282.425 -87.4844 85.5162 -87.4844 253.517 GPRESSURE: 874350 -153.126 -50.6068 14.9959 -120.82 383.947 -113.963 -130.764 -214.672 260.355 PRESSAVG: 874350 83.7727 -32.912 -27.8409 -32.912 45.5051 35.5846 -27.8409 35.5846 -75.7451 GPRESSAVG: 874350 72.3292 -39.2235 -27.6445 -17.5955 45.4711 18.6979 -35.6675 38.8253 -67.6472 ENERGY: 874350 2804.1110 12551.8411 6557.4899 233.2875 -120446.5007 1290.6772 0.0000 0.0000 31788.4865 -65220.6076 309.5515 -64999.6300 -64999.4064 309.8956 133.1599 163.7255 459041.0263 17.8443 16.7177 PRESSURE: 874400 237.872 26.8718 34.9694 26.8718 176.82 -64.0969 34.9694 -64.0969 10.206 GPRESSURE: 874400 330.302 65.1906 38.5795 67.9116 137.189 -66.5066 -40.4919 -3.02381 51.2876 PRESSAVG: 874400 131.992 -70.7284 77.8688 -70.7284 152.004 112.155 77.8688 112.155 142.849 GPRESSAVG: 874400 140.686 -78.8373 77.9401 -70.0661 150.34 117.946 76.6472 116.281 137.583 ENERGY: 874400 2906.1778 12413.9297 6594.7903 239.5859 -120663.2980 1494.9516 0.0000 0.0000 31761.2169 -65252.6458 309.2860 -65027.0996 -65043.3281 310.8315 141.6329 172.9264 458931.2164 142.2815 142.8699 PRESSURE: 874450 572.649 64.2872 -152.29 64.2872 88.3853 53.297 -152.29 53.297 -193.161 GPRESSURE: 874450 470.508 40.3556 -210.987 -66.9751 65.3073 117.753 -275.769 -52.9187 -27.171 PRESSAVG: 874450 124.904 123.435 -21.8788 123.435 2.77261 54.9756 -21.8788 54.9756 -107.344 GPRESSAVG: 874450 123.228 134.727 -18.1242 117.241 1.4577 52.7441 -11.3026 49.1394 -100.735 ENERGY: 874450 2917.6600 12312.3943 6645.5564 251.0420 -120654.0410 1500.7224 0.0000 0.0000 31927.9287 -65098.7373 310.9094 -64876.3695 -64881.2166 310.6227 155.9579 169.5481 459441.5595 6.7775 7.9833 PRESSURE: 874500 398.063 12.9459 -62.3269 12.9459 497.128 -265.775 -62.3269 -265.775 489.038 GPRESSURE: 874500 363.696 94.9658 -59.7968 89.3562 515.918 -299.677 -10.9842 -180.495 575.387 PRESSAVG: 874500 323.432 72.9021 -97.0613 72.9021 -25.343 -11.3981 -97.0613 -11.3981 41.3613 GPRESSAVG: 874500 324.332 57.3019 -101.865 69.8652 -21.3412 -14.7939 -104.109 -12.4636 39.7505 TIMING: 874500 CPU: 3534.71, 0.0286872/step Wall: 3534.71, 0.0286873/step, 1.01601 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: 874500 2847.7717 12482.0062 6577.6657 255.5721 -120788.2530 1640.8483 0.0000 0.0000 31946.8166 -65037.5723 311.0933 -64815.5097 -64818.6374 310.7746 461.4098 485.0007 458757.2058 113.1501 114.2472 PRESSURE: 874550 -469.487 153.92 177.153 153.92 306.906 -277.424 177.153 -277.424 -262.044 GPRESSURE: 874550 -272.923 282.377 271.425 157.324 129.11 -273.612 209.357 -180.696 -234.569 PRESSAVG: 874550 -37.3528 152.144 -25.241 152.144 258.301 23.0607 -25.241 23.0607 79.8369 GPRESSAVG: 874550 -34.1128 170.504 -24.4675 146.526 247.095 31.869 -18.4513 30.4011 81.5723 ENERGY: 874550 2860.8186 12446.6318 6638.1177 250.3454 -120493.8172 1393.5529 0.0000 0.0000 31960.3081 -64944.0428 311.2247 -64723.0483 -64720.9376 312.0198 -141.5417 -126.1276 459375.4102 100.2615 98.1848 PRESSURE: 874600 480.623 -181.595 30.4621 -181.595 55.3439 79.7839 30.4621 79.7839 357.14 GPRESSURE: 874600 422.69 -135.201 10.9787 -188.444 214.335 -36.7929 152.818 -149.186 344.119 PRESSAVG: 874600 230.119 -1.81237 70.8636 -1.81237 24.7463 -46.3172 70.8636 -46.3172 33.9825 GPRESSAVG: 874600 232.958 -3.24315 75.7175 -14.0458 26.7297 -47.901 72.4502 -57.0738 28.7871 ENERGY: 874600 2850.1257 12400.5706 6601.3985 259.2005 -120502.9302 1387.6783 0.0000 0.0000 32031.7141 -64972.2425 311.9200 -64752.7000 -64744.9175 311.4910 297.7025 327.0482 458841.6950 96.2827 96.1583 PRESSURE: 874650 438.495 -200.125 20.5514 -200.125 143.849 17.4457 20.5514 17.4457 119.65 GPRESSURE: 874650 391.908 -203.015 53.6854 -186.682 196.088 -130.289 41.5767 29.704 144.355 PRESSAVG: 874650 115.628 -102.446 -28.0842 -102.446 137.012 -87.104 -28.0842 -87.104 4.71666 GPRESSAVG: 874650 103.807 -101.974 -24.9926 -89.7798 144.648 -88.9979 -41.0127 -88.0374 8.97967 ENERGY: 874650 2855.0495 12428.1718 6551.3983 251.7950 -120339.9902 1215.1858 0.0000 0.0000 31871.7434 -65166.6464 310.3623 -64943.8498 -64949.4922 311.6404 233.9982 244.1173 458773.3981 85.7857 85.8113 PRESSURE: 874700 104.309 70.7372 -111.39 70.7372 -192.473 38.2621 -111.39 38.2621 113.202 GPRESSURE: 874700 197.053 64.4335 -37.9763 -72.3322 -163.581 116.116 -50.3441 128.909 96.2365 PRESSAVG: 874700 169.56 -13.2916 -57.9879 -13.2916 81.5909 1.32791 -57.9879 1.32791 60.1725 GPRESSAVG: 874700 173.412 -17.0626 -55.2263 -20.9035 76.3056 0.35431 -60.0753 12.91 60.9466 ENERGY: 874700 2889.2739 12446.9455 6555.0087 255.0534 -120494.8312 1297.7888 0.0000 0.0000 31791.1472 -65259.6137 309.5774 -65040.1838 -65032.3753 310.5157 8.3459 43.2362 459183.5827 103.7743 103.5548 PRESSURE: 874750 61.1499 85.4555 -71.3281 85.4555 283.766 -85.5511 -71.3281 -85.5511 -79.686 GPRESSURE: 874750 142.089 109.653 -80.232 113.453 316.012 -282.227 159.606 -43.4217 -127.386 PRESSAVG: 874750 71.5638 -6.15299 -15.4257 -6.15299 3.74536 -71.8472 -15.4257 -71.8472 -29.0255 GPRESSAVG: 874750 75.6202 -17.8529 -18.5139 3.96179 5.3789 -74.2055 -21.6562 -81.2034 -30.5197 ENERGY: 874750 2851.2175 12340.8671 6533.5358 266.1921 -120551.0711 1424.4937 0.0000 0.0000 31930.3786 -65204.3864 310.9332 -64984.3173 -64979.8707 310.7038 88.4101 110.2381 459431.8611 15.4279 16.8265 PRESSURE: 874800 245.537 150.347 5.67646 150.347 432.221 8.07198 5.67646 8.07198 -331.418 GPRESSURE: 874800 143.253 35.1715 -74.1074 199.02 488.845 -74.616 159.46 131.26 -228.78 PRESSAVG: 874800 28.9389 75.6162 -2.8862 75.6162 138.606 -45.8479 -2.8862 -45.8479 -19.0849 GPRESSAVG: 874800 24.1818 91.1766 -3.38892 58.8134 138.371 -52.3598 3.0861 -47.5127 -9.74904 ENERGY: 874800 2935.0344 12411.1584 6609.2545 276.6780 -120499.4693 1299.2971 0.0000 0.0000 31733.3367 -65234.7102 309.0145 -65012.9901 -65014.2462 309.4651 115.4466 134.4395 459062.6550 49.4866 50.9345 PRESSURE: 874850 13.0286 52.6345 119.393 52.6345 413.28 -41.8528 119.393 -41.8528 -476.518 GPRESSURE: 874850 73.1729 34.918 247.684 -57.3708 374.877 91.1278 72.2778 39.9539 -440.8 PRESSAVG: 874850 -80.832 22.5789 -22.6981 22.5789 -54.7841 -14.336 -22.6981 -14.336 -63.0119 GPRESSAVG: 874850 -84.6425 16.9445 -19.6495 32.4231 -53.6153 -15.1971 -20.9382 -4.42579 -65.3986 ENERGY: 874850 2943.9837 12429.3803 6551.2432 248.5500 -120564.4318 1191.0087 0.0000 0.0000 31941.5618 -65258.7042 311.0421 -65039.5350 -65028.3887 310.5400 -16.7365 2.4168 459815.9113 -66.2093 -67.8855 PRESSURE: 874900 355.349 169.67 -172.472 169.67 200.092 202.999 -172.472 202.999 -176.205 GPRESSURE: 874900 416.766 199.599 -153.895 115.358 373.267 222.692 -291.675 148.842 -257.458 PRESSAVG: 874900 -1.46271 44.3731 -10.7877 44.3731 59.7859 22.3751 -10.7877 22.3751 -138.75 GPRESSAVG: 874900 -3.73752 48.0125 -18.5581 47.746 57.8492 24.1574 -12.7492 24.1855 -139.89 ENERGY: 874900 2865.8885 12318.4830 6546.9165 252.4615 -120798.9177 1696.4183 0.0000 0.0000 31809.5555 -65309.1945 309.7567 -65089.5596 -65079.0528 311.1298 126.4121 177.5251 460006.1559 -26.8090 -28.5928 PRESSURE: 874950 -139.35 232.813 -40.2679 232.813 187.582 141.242 -40.2679 141.242 -74.9899 GPRESSURE: 874950 -200.32 270.408 -39.9265 242.213 247.884 189.416 -52.6943 87.1401 -10.6093 PRESSAVG: 874950 259.832 -61.6217 -83.7532 -61.6217 287.529 -56.573 -83.7532 -56.573 45.3555 GPRESSAVG: 874950 268.488 -57.2046 -81.3425 -65.2482 286.049 -44.2658 -85.7514 -66.3378 46.6446 ENERGY: 874950 2892.7678 12513.0884 6533.2078 250.5492 -120862.6998 1386.7354 0.0000 0.0000 32054.2154 -65232.1357 312.1392 -65010.3069 -65010.5200 310.4034 -8.9195 12.3186 459812.1335 197.5723 200.3938 PRESSURE: 875000 512.239 -88.9443 51.8902 -88.9443 493.198 67.8886 51.8902 67.8886 694.724 GPRESSURE: 875000 555.702 -138.402 72.386 -56.2621 582.139 -48.7756 -34.6405 190.423 630.258 PRESSAVG: 875000 -19.4945 -46.4113 20.495 -46.4113 87.3092 -52.0158 20.495 -52.0158 -63.072 GPRESSAVG: 875000 -21.1076 -55.0744 15.1654 -31.6272 81.2999 -57.7814 29.0243 -51.5335 -57.816 TIMING: 875000 CPU: 3549.08, 0.0287463/step Wall: 3549.08, 0.0287463/step, 1.01411 hours remaining, 81766 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 875000 2853.0618 12436.7290 6587.3493 283.8576 -120898.6484 1464.2595 0.0000 0.0000 32016.7541 -65256.6370 311.7744 -65038.4582 -65023.5302 311.4639 566.7206 589.3666 459048.8508 1.5809 0.7921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 875000 WRITING COORDINATES TO DCD FILE AT STEP 875000 WRITING COORDINATES TO RESTART FILE AT STEP 875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 875050 -117.735 -144.716 -200.84 -144.716 61.068 -182.015 -200.84 -182.015 75.2847 GPRESSURE: 875050 -126.96 -60.2098 -249.904 -116.333 21.0911 -108.38 -266.987 -103.063 161.538 PRESSAVG: 875050 28.8928 -15.6654 -118.052 -15.6654 103.084 -2.83233 -118.052 -2.83233 -2.40504 GPRESSAVG: 875050 32.4379 -8.3612 -119.776 -24.8838 107.84 5.28017 -119.42 9.53965 -3.96432 ENERGY: 875050 2833.4652 12407.4887 6610.2797 268.8487 -120593.1372 1247.0159 0.0000 0.0000 31904.5775 -65321.4614 310.6820 -65101.3709 -65096.1587 310.9104 6.2057 18.5562 459818.1542 43.1904 45.4379 PRESSURE: 875100 191.319 -237.11 251.207 -237.11 85.527 -313.095 251.207 -313.095 -15.206 GPRESSURE: 875100 196.574 -128.823 206.779 -151.034 127.717 -302.139 196.662 -348.584 34.0234 PRESSAVG: 875100 -46.9532 -97.6027 -141.718 -97.6027 0.315682 -8.43367 -141.718 -8.43367 -10.9476 GPRESSAVG: 875100 -50.0964 -95.084 -133.515 -93.4146 0.708522 -15.559 -152.797 -12.1465 -6.64788 ENERGY: 875100 2882.6136 12310.8769 6595.7479 239.4034 -120377.7913 1118.4117 0.0000 0.0000 31826.9427 -65403.7951 309.9260 -65186.1172 -65169.9511 310.4280 87.2133 119.4383 459326.0598 -19.1950 -18.6786 PRESSURE: 875150 -73.3659 -9.27404 52.9495 -9.27404 -15.5314 146.739 52.9495 146.739 -323.509 GPRESSURE: 875150 104.123 152.037 6.28446 -60.9441 -159.011 13.483 -0.899254 260.067 -271.46 PRESSAVG: 875150 50.3137 -45.4745 -106.311 -45.4745 -7.3343 183.537 -106.311 183.537 147.236 GPRESSAVG: 875150 55.5888 -46.4926 -109.955 -55.0518 -12.0171 184.746 -96.6006 194.061 147.903 ENERGY: 875150 2883.5738 12544.3114 6558.8319 286.1126 -120651.8638 1366.3821 0.0000 0.0000 31513.6962 -65498.9557 306.8757 -65276.0900 -65281.6851 309.5147 -137.4686 -108.7829 458945.0759 63.4051 63.8250 PRESSURE: 875200 -169.496 -94.5301 -39.8494 -94.5301 186.991 89.9141 -39.8494 89.9141 484.612 GPRESSURE: 875200 -79.2052 49.6113 7.8025 -76.0915 207.476 143.831 65.9978 -5.87715 434.059 PRESSAVG: 875200 79.8941 -72.8407 -95.2953 -72.8407 116.553 57.0004 -95.2953 57.0004 7.37638 GPRESSAVG: 875200 85.7485 -70.3913 -82.9826 -56.6896 117.227 51.836 -97.0993 52.3172 3.12586 ENERGY: 875200 2900.2491 12348.0472 6482.7540 255.3033 -120682.0629 1411.8357 0.0000 0.0000 31807.6214 -65476.2521 309.7379 -65253.3893 -65259.0098 309.9003 167.3692 187.4431 458747.5065 67.9410 68.7003 PRESSURE: 875250 -549.303 88.6849 -494.587 88.6849 -277.174 -273.051 -494.587 -273.051 425.566 GPRESSURE: 875250 -452.841 -86.3252 -480.715 -19.1553 -271.714 -114.709 -403.045 -115.852 403.56 PRESSAVG: 875250 -128.555 -86.2488 -141.024 -86.2488 -34.4289 2.1822 -141.024 2.1822 32.3898 GPRESSAVG: 875250 -131.009 -96.0981 -145.311 -98.5937 -39.436 14.0947 -140.325 6.09184 34.1283 ENERGY: 875250 2848.2215 12470.1677 6525.2412 267.5888 -120442.5715 1209.6111 0.0000 0.0000 31678.7008 -65443.0405 308.4824 -65217.5246 -65237.2783 309.4229 -133.6371 -106.9982 459926.7888 -43.5315 -45.4389 PRESSURE: 875300 -156.767 22.362 3.43886 22.362 -551.967 -0.479949 3.43886 -0.479949 -324.178 GPRESSURE: 875300 -276.511 36.4098 -58.6439 91.9482 -391.206 -197.732 93.0489 21.3705 -237.425 PRESSAVG: 875300 53.6585 3.46093 -90.2829 3.46093 -25.0774 -60.3575 -90.2829 -60.3575 41.1945 GPRESSAVG: 875300 48.8976 0.769593 -95.7053 6.03314 -16.7205 -79.2064 -92.0361 -58.3416 43.3383 ENERGY: 875300 2906.7379 12353.3083 6552.5450 247.8498 -120381.8755 1053.1684 0.0000 0.0000 31907.2066 -65361.0596 310.7076 -65137.3938 -65147.3004 309.8384 -344.3042 -301.7139 460052.3786 23.2585 25.1718 PRESSURE: 875350 -412.25 8.31801 51.1038 8.31801 -557.881 246.983 51.1038 246.983 -277.884 GPRESSURE: 875350 -397.7 46.2418 44.5211 77.0608 -710.369 215.325 119.824 414.799 -101.254 PRESSAVG: 875350 -52.4945 -62.6845 -88.5149 -62.6845 -154.638 57.2438 -88.5149 57.2438 1.01565 GPRESSAVG: 875350 -51.4728 -58.2286 -80.1253 -62.0616 -156.496 58.5727 -84.2795 55.7644 4.58601 ENERGY: 875350 2907.0785 12384.2604 6511.3217 284.7055 -120686.6638 1173.9189 0.0000 0.0000 32073.1004 -65352.2782 312.3231 -65130.2598 -65131.8247 310.9304 -416.0048 -403.1076 460274.2490 -68.7056 -67.7942 PRESSURE: 875400 -49.5147 204.204 -304.677 204.204 -61.7131 266.042 -304.677 266.042 242.35 GPRESSURE: 875400 144.005 196.11 -312.551 184.791 -50.2239 367.301 -360.562 286.624 142.091 PRESSAVG: 875400 -167.676 -9.01812 -113.352 -9.01812 -247.855 139.23 -113.352 139.23 -2.62773 GPRESSAVG: 875400 -169.053 -10.1363 -109.556 -14.7137 -250.551 152.595 -118.445 124.711 1.91762 ENERGY: 875400 2882.9758 12314.5197 6526.8976 261.2310 -120273.5034 1207.3850 0.0000 0.0000 31791.9858 -65288.5085 309.5856 -65069.3807 -65061.9538 310.6015 43.7074 78.6240 460048.5614 -139.3862 -139.2287 PRESSURE: 875450 53.6867 -23.2115 -89.7184 -23.2115 -17.1017 341.975 -89.7184 341.975 307.533 GPRESSURE: 875450 20.9401 52.3598 -46.9542 -112.906 64.7399 484.495 -170.563 393.595 333.304 PRESSAVG: 875450 -35.7217 -14.677 -0.739572 -14.677 -141.775 52.8381 -0.739572 52.8381 78.8451 GPRESSAVG: 875450 -36.2058 -10.7102 -0.0231061 -15.1983 -137.05 47.6436 -4.27346 70.8528 68.8953 ENERGY: 875450 2870.0466 12310.0719 6497.4626 257.9234 -120606.9135 1368.8305 0.0000 0.0000 31927.3883 -65375.1902 310.9041 -65159.2371 -65142.4838 309.8859 114.7061 139.6614 460261.4594 -32.8839 -34.7867 PRESSURE: 875500 128.939 197.646 -78.8338 197.646 -147.125 -82.6235 -78.8338 -82.6235 -82.3468 GPRESSURE: 875500 109.311 147.763 38.544 94.8795 -89.7483 -224.201 -202.909 -85.894 -46.2033 PRESSAVG: 875500 -49.2326 -89.2601 -11.6728 -89.2601 -44.8243 -37.7433 -11.6728 -37.7433 -45.622 GPRESSAVG: 875500 -54.9543 -100.054 -20.2663 -80.6786 -42.957 -29.8374 -5.77978 -57.9445 -44.0786 TIMING: 875500 CPU: 3563.43, 0.0286972/step Wall: 3563.43, 0.0286972/step, 1.00839 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: 875500 2923.1860 12528.3176 6547.4252 270.3722 -120687.9492 1376.2671 0.0000 0.0000 31752.3940 -65289.9872 309.2001 -65072.1358 -65064.7010 309.8439 -33.5109 -8.8802 460234.0003 -46.5596 -47.3300 PRESSURE: 875550 124.316 -177.643 -25.3026 -177.643 -219.167 83.7318 -25.3026 83.7318 -111 GPRESSURE: 875550 224.171 -196.74 102.375 -241.964 -147.337 101.727 -202.757 77.6181 -137.984 PRESSAVG: 875550 -42.8023 102.619 -13.0569 102.619 -133.568 37.8084 -13.0569 37.8084 -27.1832 GPRESSAVG: 875550 -40.5976 103.63 0.564435 101.746 -130.121 26.0035 -25.877 54.0513 -32.6522 ENERGY: 875550 2828.7320 12445.5082 6615.0591 259.2862 -120592.9815 1165.8522 0.0000 0.0000 31985.5690 -65292.9749 311.4707 -65074.3522 -65067.9462 311.0984 -68.6172 -20.3833 460376.8334 -67.8512 -67.7902 PRESSURE: 875600 -388.139 91.847 176.804 91.847 -500.742 177.456 176.804 177.456 9.78483 GPRESSURE: 875600 -497.883 100.817 168.282 94.4213 -429.26 186.387 81.5792 226.519 85.789 PRESSAVG: 875600 -190.989 -159.838 12.0692 -159.838 -71.0528 -22.0831 12.0692 -22.0831 -58.5646 GPRESSAVG: 875600 -194.446 -156.27 15.8299 -161.806 -74.5698 -19.43 18.3062 -26.6299 -55.0493 ENERGY: 875600 2997.2396 12410.5545 6580.6527 270.0179 -120813.9206 1346.0666 0.0000 0.0000 31837.8020 -65371.5873 310.0318 -65151.0394 -65152.4917 310.6684 -293.0322 -280.4512 459672.2863 -106.8687 -108.0218 PRESSURE: 875650 495.795 16.3028 -351.248 16.3028 163.38 -183.964 -351.248 -183.964 347.394 GPRESSURE: 875650 473.921 20.6102 -376.013 -47.1746 209.586 -177.892 -416.91 -0.236206 396.04 PRESSAVG: 875650 7.43746 -26.3364 -6.81146 -26.3364 29.2557 -44.1869 -6.81146 -44.1869 -5.04833 GPRESSAVG: 875650 9.98164 -34.8526 -12.8591 -34.9547 34.9903 -42.6005 -14.0435 -42.2491 -10.6858 ENERGY: 875650 2854.1275 12423.0882 6557.6525 287.4138 -121104.0695 1758.4351 0.0000 0.0000 31759.5717 -65463.7807 309.2700 -65238.7816 -65256.0458 310.1169 335.5234 359.8491 458742.2929 10.5483 11.4287 PRESSURE: 875700 -370.045 -22.3989 -44.67 -22.3989 70.7477 262.852 -44.67 262.852 376.632 GPRESSURE: 875700 -207.664 -161.692 -26.5062 63.041 66.0507 253.486 23.855 229.349 290.232 PRESSAVG: 875700 -94.8732 -98.0255 103.092 -98.0255 165.301 133.351 103.092 133.351 -40.3076 GPRESSAVG: 875700 -84.7748 -92.1452 107.403 -84.6394 158.227 124.604 101.255 127.756 -34.676 ENERGY: 875700 2856.4750 12392.9929 6570.3396 258.1192 -120777.6685 1449.2853 0.0000 0.0000 31791.5389 -65458.9176 309.5812 -65239.6162 -65232.6945 310.2930 25.7781 49.5398 458607.9299 10.0401 12.9254 PRESSURE: 875750 -52.2164 -32.7152 -352.659 -32.7152 302.12 -177.042 -352.659 -177.042 166.575 GPRESSURE: 875750 -111.86 -38.1007 -357.286 93.6269 441.689 -227.704 -274.151 -63.6095 197.719 PRESSAVG: 875750 37.9157 32.4478 -57.5922 32.4478 -79.836 24.5385 -57.5922 24.5385 49.4917 GPRESSAVG: 875750 36.4789 26.7867 -62.3504 37.8677 -77.8334 31.7137 -44.8799 16.4655 43.7058 ENERGY: 875750 2901.6057 12535.8674 6591.6470 268.2623 -120972.9364 1472.1144 0.0000 0.0000 31800.2956 -65403.1438 309.6665 -65181.6336 -65181.2397 309.8308 138.8263 175.8493 458822.7709 2.5238 0.7838 PRESSURE: 875800 -152.409 -236.066 10.6528 -236.066 6.13703 -195.474 10.6528 -195.474 190.119 GPRESSURE: 875800 -185.292 -189.698 -54.6405 -171.759 139.129 -171.607 -127.868 -121.188 181.294 PRESSAVG: 875800 -55.4448 -14.735 -3.94129 -14.735 95.1167 -17.3639 -3.94129 -17.3639 -99.6566 GPRESSAVG: 875800 -70.8734 -5.5774 -11.7998 -23.3276 100.22 -11.9679 -10.6452 -8.11632 -92.9966 ENERGY: 875800 2984.7798 12465.5707 6552.6926 238.8679 -121046.2482 1518.1004 0.0000 0.0000 31860.0634 -65426.1735 310.2485 -65204.5371 -65203.6773 310.0599 14.6156 45.0434 459095.4512 -19.9949 -21.2168 PRESSURE: 875850 190.183 -86.718 -97.9987 -86.718 229.425 376.754 -97.9987 376.754 694.296 GPRESSURE: 875850 240.822 -134.187 76.101 -180.049 299.62 303.856 -41.2616 412.121 677.578 PRESSAVG: 875850 -66.2265 49.6375 -26.9456 49.6375 91.425 107.573 -26.9456 107.573 -53.7757 GPRESSAVG: 875850 -58.5844 49.0671 -13.3445 42.0226 94.385 102.878 -29.8832 108.232 -61.9622 ENERGY: 875850 2796.5509 12414.0907 6577.2116 270.6941 -121062.2744 1597.0028 0.0000 0.0000 32004.7530 -65401.9714 311.6575 -65185.3005 -65168.5877 310.7056 371.3011 406.0065 458694.5775 -9.5257 -8.7205 PRESSURE: 875900 -196.347 75.2711 88.7669 75.2711 438.179 -75.1642 88.7669 -75.1642 -67.1395 GPRESSURE: 875900 -104.238 194.195 -130.247 138.402 487.21 -35.6811 -16.5019 113.931 -117.964 PRESSAVG: 875900 -29.0462 -68.5699 -45.8099 -68.5699 144.127 90.9464 -45.8099 90.9464 -53.6497 GPRESSAVG: 875900 -29.3273 -80.2907 -48.2095 -70.2703 143.925 88.9472 -43.0435 99.4108 -53.2439 ENERGY: 875900 2864.3369 12453.4052 6522.4129 269.5813 -120925.3988 1628.1834 0.0000 0.0000 31755.2555 -65432.2237 309.2279 -65208.5340 -65219.5738 310.1769 58.2311 88.3357 459411.7335 20.4769 20.4513 PRESSURE: 875950 -62.5508 -15.8951 -24.2931 -15.8951 638.988 -37.0469 -24.2931 -37.0469 422.555 GPRESSURE: 875950 -53.7834 64.5842 -89.8837 -93.3626 639.745 -92.7365 119.211 -57.8633 444.204 PRESSAVG: 875950 -106.241 -42.7816 -80.7956 -42.7816 190.275 53.134 -80.7956 53.134 1.62753 GPRESSAVG: 875950 -101.998 -22.4862 -84.3071 -45.7553 189.985 50.1932 -87.9131 44.9519 -2.96041 ENERGY: 875950 2886.2269 12456.2987 6536.0709 256.4425 -121080.1739 1602.3143 0.0000 0.0000 31992.9979 -65349.8227 311.5430 -65126.3139 -65133.8920 310.1053 332.9973 343.3885 459842.7303 28.5537 28.3420 WRITING COORDINATES TO DCD FILE AT STEP 876000 WRITING COORDINATES TO RESTART FILE AT STEP 876000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 876000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 876000 712.123 161.048 -377.218 161.048 159.503 81.7319 -377.218 81.7319 -92.6717 GPRESSURE: 876000 751.216 163.577 -313.548 189.964 167.326 -2.60677 -421.109 119.297 -51.0224 PRESSAVG: 876000 -85.5012 -74.9272 41.3506 -74.9272 248.053 29.8626 41.3506 29.8626 65.5478 GPRESSAVG: 876000 -82.6525 -71.8718 32.8562 -74.3275 244.516 41.485 49.8488 28.061 69.0718 TIMING: 876000 CPU: 3577.81, 0.0287638/step Wall: 3577.81, 0.0287638/step, 1.00673 hours remaining, 81807 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 876000 2894.4836 12599.9370 6495.4955 269.2084 -120950.3648 1515.8355 0.0000 0.0000 31902.1232 -65273.2815 310.6581 -65051.4646 -65053.8624 310.2858 259.6516 289.1730 459751.0882 76.0332 76.9784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 876000 PRESSURE: 876050 -534.049 97.3002 219.968 97.3002 -196.952 -300.069 219.968 -300.069 -673.867 GPRESSURE: 876050 -438.549 189.162 276.963 -88.0157 -290.122 -325.801 165.866 -279.351 -593.068 PRESSAVG: 876050 47.3017 -55.8431 -86.6076 -55.8431 49.5801 83.9836 -86.6076 83.9836 -15.4492 GPRESSAVG: 876050 49.5823 -52.9264 -90.1357 -56.1171 44.9882 71.5419 -84.8229 102.106 -16.5517 ENERGY: 876050 2933.0766 12452.5214 6578.5222 257.2889 -120542.6611 1114.7802 0.0000 0.0000 31932.4460 -65274.0257 310.9534 -65052.0110 -65053.7760 311.6092 -468.2894 -440.5798 459633.5256 27.1442 26.0063 PRESSURE: 876100 -69.0599 -272.93 -139.972 -272.93 594.526 -287.624 -139.972 -287.624 91.8532 GPRESSURE: 876100 17.6743 -227.25 3.02207 -426.631 594.473 -298.583 -3.18154 -294.325 54.9507 PRESSAVG: 876100 -74.7438 47.6732 -25.8754 47.6732 -156.525 -206.368 -25.8754 -206.368 -79.7143 GPRESSAVG: 876100 -78.6642 43.3254 -19.4693 47.627 -151.84 -198.693 -29.2633 -218.449 -86.5197 ENERGY: 876100 2887.8333 12554.5483 6512.6225 269.3157 -120831.6516 1375.5175 0.0000 0.0000 31915.6524 -65316.1620 310.7898 -65092.8363 -65100.5292 310.6846 205.7730 222.3659 458726.6544 -103.6611 -105.6745 PRESSURE: 876150 -504.427 -11.581 -140.564 -11.581 -62.5798 -261.771 -140.564 -261.771 -587.98 GPRESSURE: 876150 -445.987 -102.15 -45.9335 -131.817 -104.848 -271.296 -244.319 -132.553 -514.852 PRESSAVG: 876150 -225.98 19.5104 -98.8218 19.5104 205.06 -63.7824 -98.8218 -63.7824 -59.5356 GPRESSAVG: 876150 -231.665 14.6803 -86.4366 23.8627 201.283 -61.7853 -91.0896 -62.7662 -53.0081 ENERGY: 876150 2844.3698 12573.5230 6528.0587 253.9277 -120500.0345 1178.1012 0.0000 0.0000 31943.1290 -65178.9251 311.0574 -64958.0336 -64953.6964 312.3045 -384.9956 -355.2292 458813.9552 -26.8184 -27.7967 PRESSURE: 876200 5.77411 -30.3695 117.803 -30.3695 218.648 142.135 117.803 142.135 145.285 GPRESSURE: 876200 2.24354 -12.7539 18.7784 35.3086 284.869 127.279 -15.5262 -29.0614 165.569 PRESSAVG: 876200 -83.3714 -7.66769 -43.2567 -7.66769 73.6576 -98.4826 -43.2567 -98.4826 6.00559 GPRESSAVG: 876200 -90.4041 1.84021 -48.5407 -11.0131 78.8942 -106.475 -49.9758 -93.8333 4.26512 ENERGY: 876200 2848.9950 12583.5925 6571.8077 255.5559 -120687.9005 1261.0822 0.0000 0.0000 31997.6555 -65169.2118 311.5884 -64944.0983 -64953.5871 311.4976 123.2356 150.8940 459088.6481 -1.2361 -2.4149 PRESSURE: 876250 -304.496 320.319 -71.7629 320.319 382.614 535.297 -71.7629 535.297 -14.4115 GPRESSURE: 876250 -240.198 74.2142 -151.342 343.146 455.625 436.134 -198.021 518.959 -55.3323 PRESSAVG: 876250 -110.045 57.0297 -75.6909 57.0297 97.631 -5.49356 -75.6909 -5.49356 66.6469 GPRESSAVG: 876250 -110.494 54.218 -63.8224 58.0465 105.481 -3.01522 -79.9547 -14.0794 61.9515 ENERGY: 876250 2986.3673 12515.4374 6524.8869 262.0852 -120706.0387 1386.4047 0.0000 0.0000 31857.8582 -65172.9989 310.2271 -64947.3828 -64956.7527 311.7272 21.2356 53.3648 459090.8557 18.0777 18.9793 PRESSURE: 876300 -309.887 -93.0805 -88.9207 -93.0805 -554.555 -19.1774 -88.9207 -19.1774 -833.917 GPRESSURE: 876300 -279.073 -182.183 -49.6513 -95.6154 -547.238 95.1288 -57.5228 273.811 -781.153 PRESSAVG: 876300 19.8068 -39.1938 -28.1403 -39.1938 150.729 -44.0778 -28.1403 -44.0778 -25.6838 GPRESSAVG: 876300 17.869 -39.3023 -36.5661 -35.7554 140.651 -43.3857 -33.2018 -36.204 -21.678 ENERGY: 876300 3025.1513 12497.3513 6522.0767 244.0101 -120635.9934 1092.9210 0.0000 0.0000 32066.9605 -65187.5226 312.2633 -64962.5430 -64966.6402 311.6165 -566.1194 -535.8214 458448.1181 48.2838 45.6141 PRESSURE: 876350 -410.172 -26.9473 182.218 -26.9473 -90.0171 -382.837 182.218 -382.837 -81.2963 GPRESSURE: 876350 -439.255 6.85129 217.652 4.04259 -16.2866 -421.864 309.279 -329.636 -73.0281 PRESSAVG: 876350 -0.148732 -61.5334 28.9606 -61.5334 -63.5059 -97.7797 28.9606 -97.7797 89.6558 GPRESSAVG: 876350 -1.43538 -62.708 36.388 -56.1161 -59.0313 -96.5539 32.4993 -89.4973 90.1497 ENERGY: 876350 2897.5120 12622.7483 6499.9241 257.6912 -120771.4626 1271.6524 0.0000 0.0000 32088.4585 -65133.4761 312.4726 -64912.4563 -64902.1189 313.2780 -193.8285 -176.1900 457875.3952 8.6671 9.8944 LDB: TIME 3596.08 LOAD: AVG 2.66526 MAX 2.81296 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.811543 LDB: TIME 3596.08 LOAD: AVG 2.66526 MAX 2.71779 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.811543 PRESSURE: 876400 -110.025 -261.934 -54.0352 -261.934 319.312 269.114 -54.0352 269.114 421.772 GPRESSURE: 876400 -83.2138 -104.116 -48.5267 -253.193 323.071 17.9993 -140.363 238.892 483.098 PRESSAVG: 876400 116.437 -155.255 -20.1737 -155.255 115.435 -68.5152 -20.1737 -68.5152 86.7705 GPRESSAVG: 876400 118.132 -151.916 -21.3547 -152.705 118.536 -74.3431 -7.62444 -80.3297 85.0508 ENERGY: 876400 2930.4150 12481.4303 6536.2886 249.1751 -120757.0442 1551.0284 0.0000 0.0000 31841.3182 -65167.3887 310.0660 -64941.7196 -64950.7066 311.7416 210.3532 240.9849 457880.0709 106.2142 107.2393 PRESSURE: 876450 65.4473 -21.171 -382.789 -21.171 210.922 -143.463 -382.789 -143.463 -233.22 GPRESSURE: 876450 116.565 -55.564 -410.267 -37.3422 171.838 -145.479 -265.881 -52.1557 -102.56 PRESSAVG: 876450 217.593 -9.18354 -91.8466 -9.18354 117.981 -68.107 -91.8466 -68.107 -36.0671 GPRESSAVG: 876450 222 -6.01783 -90.3871 -26.2786 119.116 -62.6464 -103.11 -62.1253 -38.3281 ENERGY: 876450 2890.3692 12675.6585 6534.4351 257.3425 -120907.9179 1388.1011 0.0000 0.0000 32034.4434 -65127.5680 311.9466 -64901.0228 -64917.9143 312.0005 14.3830 61.9477 458055.4291 99.8358 100.9293 PRESSURE: 876500 332.101 -109.229 -46.0282 -109.229 -181.619 44.2558 -46.0282 44.2558 183.262 GPRESSURE: 876500 242.933 -42.0461 -178.879 12.8558 -80.4663 16.0804 148.476 -62.1171 236.427 PRESSAVG: 876500 -71.0046 -13.1759 -131.823 -13.1759 74.1023 19.8358 -131.823 19.8358 104.395 GPRESSAVG: 876500 -81.6102 -15.5619 -129.379 -2.20965 75.8156 8.1969 -133.59 16.6757 109.626 TIMING: 876500 CPU: 3592.3, 0.0289728/step Wall: 3592.3, 0.0289728/step, 1.01002 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: 876500 2849.4765 12527.6112 6494.8873 262.7413 -120793.8213 1534.1706 0.0000 0.0000 31850.4052 -65274.5294 310.1545 -65050.3877 -65055.1914 312.0173 111.2479 132.9644 458086.4511 35.8309 34.6106 PRESSURE: 876550 -17.5353 -23.8003 -227.764 -23.8003 452.515 -89.083 -227.764 -89.083 11.9229 GPRESSURE: 876550 83.5513 -112.439 -346.092 -8.17823 403.387 -145.007 -191.799 -159.175 -13.7187 PRESSAVG: 876550 -4.66144 -60.3899 -103.273 -60.3899 30.0893 -54.0792 -103.273 -54.0792 8.2144 GPRESSAVG: 876550 5.64781 -53.7651 -98.6964 -60.8444 31.6124 -61.5467 -103.526 -47.9779 -2.64918 ENERGY: 876550 2824.3392 12523.7536 6519.8961 262.5640 -120908.6551 1388.4299 0.0000 0.0000 32078.9815 -65310.6909 312.3803 -65086.8984 -65092.0205 311.6594 148.9674 157.7398 457174.5575 11.2141 11.5370 PRESSURE: 876600 -206.38 -491.772 -266.737 -491.772 -53.8413 -251.311 -266.737 -251.311 363.756 GPRESSURE: 876600 -224.214 -529.78 -166.838 -452.523 55.2676 -221.347 -223.7 -225.743 306.881 PRESSAVG: 876600 33.3956 -150.202 -192.769 -150.202 150.706 -11.6858 -192.769 -11.6858 -18.0998 GPRESSAVG: 876600 27.8548 -153.839 -202.454 -154.068 147.545 1.69164 -186.849 -20.2327 -18.7253 ENERGY: 876600 2908.5329 12545.7751 6630.4166 260.0880 -121036.3510 1447.2378 0.0000 0.0000 31932.7305 -65311.5701 310.9562 -65093.0682 -65080.3324 311.4933 34.5115 45.9785 457498.3388 55.3340 52.2249 PRESSURE: 876650 438.778 -84.4499 -161.359 -84.4499 -3.59425 106.858 -161.359 106.858 251.067 GPRESSURE: 876650 466.425 -102.636 -83.2791 -135.04 97.4899 261.146 -135.174 17.6634 161.02 PRESSAVG: 876650 146.217 -67.3823 85.64 -67.3823 243.004 -122.097 85.64 -122.097 10.1319 GPRESSAVG: 876650 138.872 -74.9163 85.6948 -62.6315 251.505 -120.84 76.4364 -123.102 14.5171 ENERGY: 876650 2862.5977 12465.3377 6590.5121 278.5384 -120637.3711 1192.8602 0.0000 0.0000 32056.1121 -65191.4128 312.1576 -64969.5045 -64971.1157 311.2707 228.7504 241.6448 457446.5757 133.1175 134.9646 PRESSURE: 876700 -75.4284 168.304 121.126 168.304 -498.541 -72.845 121.126 -72.845 -146.772 GPRESSURE: 876700 -32.2179 128.557 226.221 136.434 -540.419 -23.9908 142.881 -4.86674 -114.362 PRESSAVG: 876700 -61.6144 -38.8397 -94.2483 -38.8397 -85.5047 48.583 -94.2483 48.583 -7.69043 GPRESSAVG: 876700 -62.1797 -34.7002 -85.5704 -40.5793 -89.8802 49.8443 -86.794 47.8967 -11.5543 ENERGY: 876700 2861.7337 12519.8772 6558.5233 247.8999 -120557.2557 988.2997 0.0000 0.0000 32113.2741 -65267.6478 312.7143 -65043.6550 -65052.3954 312.2431 -240.2474 -228.9997 457557.8995 -51.6032 -54.5381 PRESSURE: 876750 -296.894 -123.898 175.706 -123.898 229.255 263.221 175.706 263.221 -430.299 GPRESSURE: 876750 -275.264 -185.701 221.554 -135.721 180.59 96.577 144.648 178.907 -359.653 PRESSAVG: 876750 187.544 -44.7488 -6.46859 -44.7488 87.9853 -96.6422 -6.46859 -96.6422 -35.435 GPRESSAVG: 876750 178.264 -43.7057 -0.129691 -32.8129 86.7321 -95.8998 -6.23197 -98.9932 -28.2838 ENERGY: 876750 2861.4759 12525.8837 6506.6691 239.9571 -120909.8521 1376.0885 0.0000 0.0000 32062.3094 -65337.4683 312.2180 -65115.5446 -65115.3278 311.8536 -165.9792 -151.4422 457979.3752 80.0315 78.9040 PRESSURE: 876800 343.865 222.391 -71.5783 222.391 242.127 51.0507 -71.5783 51.0507 -180.32 GPRESSURE: 876800 399.591 89.3633 -29.1101 120.986 290.975 42.7742 39.6822 246.79 -169.793 PRESSAVG: 876800 28.7398 -55.8009 29.7923 -55.8009 166.602 12.1602 29.7923 12.1602 123.077 GPRESSAVG: 876800 38.2692 -50.3371 31.8995 -63.0959 168.706 6.53543 33.4097 15.3442 112.665 ENERGY: 876800 2905.8401 12523.1531 6511.2208 260.6522 -120869.1398 1389.2692 0.0000 0.0000 31962.0795 -65316.9248 311.2419 -65094.9373 -65094.5151 311.5407 135.2240 173.5911 458551.1147 106.1395 106.5467 PRESSURE: 876850 184.415 102.111 -205.73 102.111 103.986 -3.37982 -205.73 -3.37982 12.9612 GPRESSURE: 876850 202.544 5.77076 -80.1653 177.433 217.963 45.8418 -242.74 10.496 9.42993 PRESSAVG: 876850 286.676 -22.8861 -22.4207 -22.8861 239.666 128.873 -22.4207 128.873 -7.17997 GPRESSAVG: 876850 286.083 -16.869 -21.8527 -16.0418 247.128 129.21 -32.3575 125.228 -7.05777 ENERGY: 876850 2885.9641 12432.0501 6486.3125 269.3932 -120899.7061 1457.3473 0.0000 0.0000 31988.7352 -65379.9038 311.5015 -65159.4263 -65152.2300 311.8786 100.4542 143.3123 459081.8098 173.0540 175.3844 PRESSURE: 876900 -427.046 134.148 90.8032 134.148 694.496 175.444 90.8032 175.444 127.261 GPRESSURE: 876900 -317.349 175.618 110.432 168.669 601.267 102.516 112.777 170.828 125.392 PRESSAVG: 876900 52.4755 -39.881 -22.3725 -39.881 363.094 2.44638 -22.3725 2.44638 -17.9127 GPRESSAVG: 876900 49.6436 -33.7716 -20.911 -48.5622 351.762 -4.64072 -15.6305 8.50535 -10.4988 ENERGY: 876900 2852.1796 12470.5602 6567.6959 253.5673 -120952.6111 1539.5180 0.0000 0.0000 31912.6681 -65356.4220 310.7608 -65135.9339 -65128.3936 310.6592 131.5703 136.4368 458774.2552 132.5522 130.3024 PRESSURE: 876950 213.521 60.0886 65.1694 60.0886 145.512 51.8072 65.1694 51.8072 -47.9069 GPRESSURE: 876950 221.546 -2.01298 99.6756 126.303 186.72 108.174 -151.427 1.44474 -14.2197 PRESSAVG: 876950 -91.4705 13.4896 126.744 13.4896 84.8843 -25.7041 126.744 -25.7041 0.480139 GPRESSAVG: 876950 -88.563 8.01069 121.089 21.0868 85.9785 -23.0176 116.977 -25.878 -5.65325 ENERGY: 876950 2872.8250 12513.4224 6586.7601 274.8451 -120761.5603 1331.2888 0.0000 0.0000 31803.2748 -65379.1440 309.6955 -65152.9199 -65166.8898 310.7556 103.7086 131.3487 458131.9389 -2.0354 -2.7459 WRITING COORDINATES TO DCD FILE AT STEP 877000 WRITING COORDINATES TO RESTART FILE AT STEP 877000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 877000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 877000 -221.713 230.541 -57.4717 230.541 249.904 66.5537 -57.4717 66.5537 494.559 GPRESSURE: 877000 -220.563 83.7399 -95.8876 222.508 283.424 40.6962 99.383 -52.6547 548.558 PRESSAVG: 877000 119.924 -54.978 -105.203 -54.978 82.9595 24.0094 -105.203 24.0094 92.4905 GPRESSAVG: 877000 126.684 -46.815 -109.351 -60.0743 93.9548 19.019 -94.46 27.4289 78.0399 TIMING: 877000 CPU: 3606.66, 0.0287189/step Wall: 3606.66, 0.0287189/step, 0.997183 hours remaining, 81868 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 877000 2808.9722 12530.7558 6587.3066 270.0256 -120931.2320 1492.3056 0.0000 0.0000 31914.0323 -65327.8339 310.7741 -65107.3019 -65100.3751 310.9085 174.2500 203.8066 457639.5490 98.4579 99.5595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 877000 PRESSURE: 877050 43.9195 -38.7395 -146.216 -38.7395 321.935 39.0844 -146.216 39.0844 -128.08 GPRESSURE: 877050 -2.83018 73.4355 -135.362 -94.8933 311.798 -117.743 -137.207 232.394 12.9326 PRESSAVG: 877050 104.343 -59.9683 -12.0064 -59.9683 40.8206 -29.8848 -12.0064 -29.8848 41.5339 GPRESSAVG: 877050 104.155 -65.0512 -3.1493 -60.6824 37.9577 -18.6866 -15.1276 -37.1937 44.4735 ENERGY: 877050 2893.4017 12449.3229 6583.0832 262.3579 -120931.5772 1435.1874 0.0000 0.0000 31920.5884 -65387.6358 310.8379 -65167.8744 -65162.6591 311.3233 79.2583 107.3002 458633.9643 62.2324 62.1954 PRESSURE: 877100 -220.576 -67.69 -55.1742 -67.69 -113.332 -65.5851 -55.1742 -65.5851 -604.793 GPRESSURE: 877100 -177.761 209.55 -53.6035 -8.54038 -100.375 -62.1529 7.76849 -91.3187 -550.325 PRESSAVG: 877100 34.6812 7.85073 57.7699 7.85073 47.1303 -142.168 57.7699 -142.168 -13.5595 GPRESSAVG: 877100 37.0054 9.16441 43.7076 17.1575 43.8045 -151.964 69.1874 -139.417 -15.5641 ENERGY: 877100 2968.0155 12245.6348 6531.6779 289.7870 -120482.7825 1093.2038 0.0000 0.0000 32138.9899 -65215.4736 312.9647 -64994.1897 -64996.5145 311.1644 -312.9003 -276.1536 460077.9244 22.7507 21.7486 PRESSURE: 877150 -339.43 62.1911 109.165 62.1911 -427.239 24.9706 109.165 24.9706 345.334 GPRESSURE: 877150 -394.732 77.5969 39.3062 -60.3343 -403.428 27.8231 224.243 103.041 415.044 PRESSAVG: 877150 -60.8123 2.72725 13.1251 2.72725 -15.2822 -37.8921 13.1251 -37.8921 30.5652 GPRESSAVG: 877150 -60.6272 10.9145 16.1486 -2.76147 -21.8755 -29.341 6.93763 -44.4858 36.6572 ENERGY: 877150 2929.5483 12535.7722 6508.1884 272.1941 -120732.0444 1235.7814 0.0000 0.0000 32003.0868 -65247.4732 311.6413 -65021.9718 -65036.3393 311.4982 -140.4452 -127.7051 459762.3985 -15.1764 -15.2818 PRESSURE: 877200 454.489 363.813 237.476 363.813 314.552 -10.974 237.476 -10.974 144.414 GPRESSURE: 877200 387.849 350.865 242.443 176.247 307.919 -36.3182 304.52 17.3 309.914 PRESSAVG: 877200 142.151 -8.62489 -32.572 -8.62489 4.76008 -29.7578 -32.572 -29.7578 87.5091 GPRESSAVG: 877200 142.226 -16.5484 -24.0094 -5.29946 7.16773 -45.8083 -43.4031 -19.975 86.0451 ENERGY: 877200 2880.8696 12399.6737 6582.9097 276.6081 -120827.5989 1648.6224 0.0000 0.0000 31750.8136 -65288.1018 309.1847 -65065.5031 -65067.2135 311.1275 304.4848 335.2272 460112.6626 78.1401 78.4796 PRESSURE: 877250 -122.628 -113.537 7.31147 -113.537 -53.1887 11.3618 7.31147 11.3618 187.062 GPRESSURE: 877250 -28.0551 -115.925 -9.41111 -152.954 -36.0761 26.77 -18.5874 25.722 131.869 PRESSAVG: 877250 92.336 -29.7465 -17.8315 -29.7465 146.373 -44.7715 -17.8315 -44.7715 -29.0691 GPRESSAVG: 877250 90.9965 -40.9625 -31.375 -31.2215 147.033 -43.9611 -6.97301 -44.4983 -23.7622 ENERGY: 877250 2925.3910 12554.8362 6546.4186 248.4887 -120707.4640 1387.7334 0.0000 0.0000 31803.4849 -65241.1111 309.6976 -65012.9644 -65038.8180 310.3538 3.7483 22.5792 459543.1701 69.8800 71.4223 PRESSURE: 877300 -355.84 30.0973 -169.984 30.0973 48.6601 374.369 -169.984 374.369 -261.563 GPRESSURE: 877300 -324.935 -60.8686 -183.188 225.793 159.961 432.741 -83.475 408.696 -350.417 PRESSAVG: 877300 12.0513 -79.6145 -51.234 -79.6145 19.3376 118.813 -51.234 118.813 -23.3903 GPRESSAVG: 877300 12.4445 -70.326 -37.5081 -67.3984 21.1385 118.288 -48.7878 119.624 -31.5123 ENERGY: 877300 2917.2772 12519.4029 6510.0279 258.8025 -120922.9347 1622.7834 0.0000 0.0000 32022.2353 -65072.4055 311.8277 -64848.9246 -64856.1688 311.5464 -189.5810 -171.7971 460405.5985 2.6662 0.6902 PRESSURE: 877350 -484.309 51.4978 -60.5311 51.4978 -198.811 140.033 -60.5311 140.033 -26.8695 GPRESSURE: 877350 -381.042 8.91586 -17.3607 -10.8349 -162.241 162.08 8.95805 149.106 -121.332 PRESSAVG: 877350 -40.2601 -11.3853 -31.4637 -11.3853 220.264 64.3277 -31.4637 64.3277 27.9888 GPRESSAVG: 877350 -41.4313 -24.5779 -32.745 -6.31792 215.39 67.4993 -34.1818 63.5035 28.3935 ENERGY: 877350 2936.4498 12605.5217 6562.6628 261.1514 -120807.7214 1372.7536 0.0000 0.0000 31995.0098 -65074.1724 311.5626 -64855.0618 -64844.3495 311.2343 -236.6631 -221.5384 461022.0736 69.3308 67.4506 PRESSURE: 877400 -367.474 -272.696 -197.991 -272.696 371.539 99.0932 -197.991 99.0932 222.855 GPRESSURE: 877400 -206.262 -87.4501 -253.884 -238.482 324.219 166.905 -174.71 114.563 206.178 PRESSAVG: 877400 87.4541 -99.2256 -70.9784 -99.2256 69.755 -1.43268 -70.9784 -1.43268 57.0936 GPRESSAVG: 877400 93.2223 -95.5099 -84.504 -111.113 72.066 -0.693215 -62.7819 5.36214 49.2167 ENERGY: 877400 2831.7380 12603.9599 6557.4594 279.7317 -120926.8074 1481.1028 0.0000 0.0000 32135.5196 -65037.2958 312.9309 -64814.8973 -64813.5839 312.2035 75.6401 108.0451 460792.0791 71.4342 71.5016 PRESSURE: 877450 311.194 -252.61 -192.172 -252.61 -18.0447 -216.5 -192.172 -216.5 -314.288 GPRESSURE: 877450 276.604 -215.09 -51.8218 -88.1013 31.143 -211.982 -159.054 -249.081 -243.832 PRESSAVG: 877450 34.5879 -25.6559 -34.107 -25.6559 -76.4597 -58.7692 -34.107 -58.7692 26.7848 GPRESSAVG: 877450 29.5585 -18.0965 -12.265 -26.3679 -82.3324 -48.5974 -47.6951 -69.9285 35.76 ENERGY: 877450 2889.5742 12469.0697 6574.7128 278.5283 -120769.2692 1350.3776 0.0000 0.0000 32070.2127 -65136.7939 312.2949 -64909.7659 -64924.1096 312.3486 -7.0463 21.3051 461084.7364 -5.0290 -5.6713 PRESSURE: 877500 -255.814 -92.7416 146.02 -92.7416 -460.398 -170.896 146.02 -170.896 -190.704 GPRESSURE: 877500 -75.9309 105.473 247.073 -97.7467 -504.395 -339.384 110.255 -221.297 -221.775 PRESSAVG: 877500 -33.4438 56.0992 -43.763 56.0992 -217.546 -16.6953 -43.763 -16.6953 -49.7917 GPRESSAVG: 877500 -27.2535 50.6432 -58.8847 59.26 -216.852 -24.4981 -37.6535 -19.7776 -48.211 TIMING: 877500 CPU: 3621.05, 0.0287867/step Wall: 3621.05, 0.0287867/step, 0.995541 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: 877500 2886.9978 12553.5954 6575.2198 272.4988 -120464.3765 1190.7493 0.0000 0.0000 31964.2260 -65021.0894 311.2628 -64803.9813 -64784.1535 310.6096 -302.3054 -267.3670 462186.6885 -100.2605 -97.4388 PRESSURE: 877550 -210.592 136.185 320.858 136.185 88.7393 180.553 320.858 180.553 -395.483 GPRESSURE: 877550 -319.812 206.166 283.324 61.8777 191.406 110.093 304.511 193.562 -316.213 PRESSAVG: 877550 -292.178 48.5174 -5.61471 48.5174 27.1285 -75.7831 -5.61471 -75.7831 2.80583 GPRESSAVG: 877550 -295.088 52.0364 -7.36667 45.4793 27.6288 -64.6579 -6.17287 -73.5255 0.792745 ENERGY: 877550 2945.9220 12490.3202 6571.1690 274.1947 -120535.6082 1280.8464 0.0000 0.0000 31888.9473 -65084.2087 310.5298 -64859.2811 -64866.0494 310.8792 -172.4453 -148.2063 461885.9748 -87.4145 -88.8889 PRESSURE: 877600 -17.8078 105.929 48.5624 105.929 -313.478 -49.3656 48.5624 -49.3656 72.3149 GPRESSURE: 877600 106.023 66.0787 51.0309 191.011 -217.275 -90.5952 18.5108 -148.474 -23.2688 PRESSAVG: 877600 -136.242 44.5303 54.2603 44.5303 -127.522 37.4567 54.2603 37.4567 -65.5884 GPRESSAVG: 877600 -131.492 41.7856 67.6852 41.8869 -132.52 39.8824 44.524 41.077 -64.2362 ENERGY: 877600 2845.4971 12418.8912 6559.3591 252.7232 -120626.2793 1287.6255 0.0000 0.0000 32015.6422 -65246.5410 311.7635 -65022.4150 -65025.4900 311.4256 -86.3236 -44.8404 460932.1282 -109.7843 -109.4160 PRESSURE: 877650 19.7454 242.381 -70.5875 242.381 -366.481 84.1901 -70.5875 84.1901 35.6002 GPRESSURE: 877650 12.6164 208.361 -117.609 264.921 -287.52 -43.7653 -112.964 216.928 58.8803 PRESSAVG: 877650 29.4163 -38.5555 -20.5491 -38.5555 -27.0003 -93.9371 -20.5491 -93.9371 72.1647 GPRESSAVG: 877650 28.1412 -41.2517 -31.508 -28.1857 -22.6138 -102.682 -16.9589 -81.1848 73.2563 ENERGY: 877650 2915.1723 12406.9608 6516.6341 267.8356 -120556.3322 1261.2519 0.0000 0.0000 31932.5027 -65255.9749 310.9539 -65032.3625 -65034.2235 310.5797 -103.7118 -72.0078 460950.2886 24.8602 26.2612 PRESSURE: 877700 10.41 -230.299 55.7911 -230.299 -22.4288 133.918 55.7911 133.918 96.2333 GPRESSURE: 877700 79.2774 -133.42 68.7305 -267.195 17.0512 117.245 72.9267 115.274 55.1298 PRESSAVG: 877700 -111.192 3.82039 -65.1871 3.82039 -291.897 52.324 -65.1871 52.324 -70.1048 GPRESSAVG: 877700 -108.793 5.21842 -63.3001 1.34418 -284.074 61.5398 -67.5289 46.7783 -68.9311 ENERGY: 877700 2909.1004 12580.1423 6508.5016 262.1803 -120337.3635 1119.3818 0.0000 0.0000 31823.3171 -65134.7400 309.8907 -64913.0429 -64911.3422 309.9271 28.0715 50.4862 461530.0225 -157.7311 -153.9327 PRESSURE: 877750 83.5957 123.493 180.179 123.493 220.847 -95.198 180.179 -95.198 -419.941 GPRESSURE: 877750 115.165 305.732 52.8377 118.794 220.358 -244.831 269.254 -33.2242 -372.973 PRESSAVG: 877750 -139.508 -30.6423 44.566 -30.6423 46.0617 39.7485 44.566 39.7485 36.9631 GPRESSAVG: 877750 -134.066 -23.2074 46.4408 -22.0237 37.9245 35.9429 52.7861 44.0721 44.9007 ENERGY: 877750 2894.4851 12570.2896 6536.7029 255.8489 -120991.7576 1546.3953 0.0000 0.0000 31926.8473 -65261.1885 310.8989 -65037.3770 -65039.7159 310.6860 -38.4996 -12.4832 460904.5242 -18.8278 -17.0802 PRESSURE: 877800 -148.99 35.234 -175.973 35.234 247.489 17.1512 -175.973 17.1512 502.542 GPRESSURE: 877800 -80.7043 -26.7612 -297.984 21.5904 207.636 -62.1844 -108.072 16.7777 534.296 PRESSAVG: 877800 53.106 131.32 62.4254 131.32 -51.0599 -6.61245 62.4254 -6.61245 133.168 GPRESSAVG: 877800 53.974 125.492 49.0774 128.904 -39.5441 -5.01631 63.197 -2.26672 130.895 ENERGY: 877800 2936.6584 12556.8769 6523.9502 246.7439 -120935.3788 1667.7032 0.0000 0.0000 31799.0349 -65204.4113 309.6542 -64979.9600 -64986.9449 311.0839 200.3468 220.4093 460523.1715 45.0714 48.4417 PRESSURE: 877850 -161.829 99.8837 278.79 99.8837 -415.151 84.9324 278.79 84.9324 -291.97 GPRESSURE: 877850 -109.205 227.033 246.16 100.118 -410.64 -35.4177 152.425 89.0397 -258.223 PRESSAVG: 877850 46.9891 14.5601 -29.8766 14.5601 -82.6408 65.5051 -29.8766 65.5051 -23.5994 GPRESSAVG: 877850 55.3153 24.0394 -27.6829 12.5705 -87.1453 65.6526 -30.395 53.9541 -26.7833 ENERGY: 877850 2882.0212 12467.3673 6583.0834 280.6289 -120607.9479 1244.0556 0.0000 0.0000 31859.9107 -65290.8808 310.2470 -65069.1869 -65065.8209 309.9252 -289.6500 -259.3559 460868.7427 -19.7504 -19.5378 PRESSURE: 877900 -199.637 253.851 113.77 253.851 -236.52 180.913 113.77 180.913 49.8745 GPRESSURE: 877900 -158.329 208.739 120.638 -19.1637 -168.469 125.421 27.1946 122.81 -9.09854 PRESSAVG: 877900 -157.307 128.739 63.8023 128.739 -199.761 55.2072 63.8023 55.2072 17.3622 GPRESSAVG: 877900 -159.283 127.449 66.6485 116.296 -195.626 53.9229 55.419 67.5932 15.0521 ENERGY: 877900 2925.1786 12534.0193 6518.5807 272.3031 -120751.5799 1390.0799 0.0000 0.0000 31728.2083 -65383.2101 308.9645 -65162.2021 -65156.5394 310.7552 -128.7609 -111.9652 460288.6754 -113.2353 -113.2858 PRESSURE: 877950 -761.626 127.932 104.131 127.932 22.7439 195.308 104.131 195.308 -761.812 GPRESSURE: 877950 -774.624 7.17608 82.7544 237.062 -41.1899 97.908 66.5258 298.732 -526.524 PRESSAVG: 877950 -128.677 76.5136 0.166132 76.5136 54.9388 -9.39708 0.166132 -9.39708 -0.755067 GPRESSAVG: 877950 -125.232 75.2358 5.85901 95.1067 44.4707 -12.1289 7.2533 -7.42182 5.48347 ENERGY: 877950 2956.7127 12415.8123 6476.6062 273.8309 -120415.0548 1051.9167 0.0000 0.0000 31921.9467 -65318.2294 310.8511 -65096.0201 -65094.6495 310.7624 -500.2313 -447.4459 461100.4966 -24.8309 -25.0925 PRESSURE: 878000 -217.411 20.5704 -161.634 20.5704 -431.708 162.446 -161.634 162.446 -427.636 GPRESSURE: 878000 -384.372 9.2437 -218.166 46.6414 -182.476 94.6454 -224.476 269.703 -424.575 PRESSAVG: 878000 -97.9248 36.0724 58.8591 36.0724 45.6852 36.0821 58.8591 36.0821 -55.8571 GPRESSAVG: 878000 -102.466 39.3645 56.0001 30.6322 47.0734 50.7501 47.021 39.0041 -58.0333 TIMING: 878000 CPU: 3635.45, 0.0287968/step Wall: 3635.45, 0.0287968/step, 0.991888 hours remaining, 81843 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 878000 2915.7787 12410.8611 6507.1506 290.1100 -120786.0275 1323.1654 0.0000 0.0000 31973.5286 -65365.4331 311.3534 -65143.0401 -65144.7175 308.9975 -358.9184 -330.4743 460449.8534 -36.0322 -37.8087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 878000 WRITING COORDINATES TO DCD FILE AT STEP 878000 WRITING COORDINATES TO RESTART FILE AT STEP 878000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 878000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 878050 -145.474 246.325 115.565 246.325 383.979 -72.8466 115.565 -72.8466 522.769 GPRESSURE: 878050 -15.5987 169.768 239.588 343.126 316.683 -163.392 -43.6288 -116.08 568.405 PRESSAVG: 878050 -168.026 -39.5107 -6.76207 -39.5107 -210.17 53.2672 -6.76207 53.2672 -70.6981 GPRESSAVG: 878050 -165.964 -47.5213 -12.1318 -38.3936 -218.492 49.1027 1.5349 42.6148 -73.0629 ENERGY: 878050 2845.7671 12453.8836 6542.0810 275.0625 -120913.5269 1500.4636 0.0000 0.0000 31918.3161 -65377.9530 310.8158 -65152.8838 -65160.7815 310.8298 253.7580 289.8296 459516.1982 -149.6315 -152.5065 PRESSURE: 878100 17.8567 256.633 -206.813 256.633 -501.956 -149.386 -206.813 -149.386 774.704 GPRESSURE: 878100 -9.31444 195.983 -244.659 207.213 -446.804 -247.612 -200.218 -126.21 808.523 PRESSAVG: 878100 -40.1456 -37.3264 11.1505 -37.3264 -160.256 9.93775 11.1505 9.93775 -0.0506717 GPRESSAVG: 878100 -42.6708 -42.9064 7.59202 -32.4258 -152.898 0.573214 10.0417 17.5167 -2.76451 ENERGY: 878100 2829.3695 12607.4985 6516.6023 254.2939 -120672.7010 1347.0983 0.0000 0.0000 31701.7217 -65416.1168 308.7066 -65189.3430 -65205.4492 309.3313 96.8684 117.4683 458935.0241 -66.8176 -66.1110 PRESSURE: 878150 -533.593 -78.5168 -314.052 -78.5168 149.557 169.078 -314.052 169.078 325.342 GPRESSURE: 878150 -451.081 -8.10142 -311.226 105.422 116.674 74.3743 -283.316 197.333 367.199 PRESSAVG: 878150 -94.9602 -89.1408 -13.3264 -89.1408 -265.568 50.5065 -13.3264 50.5065 26.3368 GPRESSAVG: 878150 -92.0008 -83.0814 -13.5933 -84.3238 -274.663 52.4839 -9.44518 49.2957 29.8341 ENERGY: 878150 2898.5582 12401.0648 6503.0086 286.5721 -120737.8411 1245.1341 0.0000 0.0000 31880.1897 -65523.3137 310.4445 -65299.4959 -65306.2464 310.3003 -19.5648 10.9302 458439.3589 -111.3971 -112.2765 PRESSURE: 878200 260.706 -62.1604 -283.199 -62.1604 86.4382 -161.564 -283.199 -161.564 -141.022 GPRESSURE: 878200 133.692 161.396 -269.885 -101.067 192.682 -165.374 -442.878 -37.5394 -72.4944 PRESSAVG: 878200 151.267 55.072 -99.3533 55.072 -152.209 -1.16808 -99.3533 -1.16808 28.7487 GPRESSAVG: 878200 148.372 55.031 -97.0285 57.0619 -155.101 -1.748 -100.534 2.97263 36.0667 ENERGY: 878200 2882.6499 12311.9677 6532.3169 249.8376 -120598.7068 1168.1053 0.0000 0.0000 31936.4462 -65517.3831 310.9923 -65298.5916 -65285.3774 310.4672 68.7072 84.6265 458453.4971 9.2688 9.7791 PRESSURE: 878250 -73.0912 -147.578 363.137 -147.578 292.026 161.893 363.137 161.893 -119.48 GPRESSURE: 878250 65.3623 -165.882 352.211 -203.293 220.781 100.337 376.166 120.518 -99.6541 PRESSAVG: 878250 -174.705 7.07847 4.09335 7.07847 -190.409 48.349 4.09335 48.349 -27.9138 GPRESSAVG: 878250 -172.699 11.0025 4.06396 2.93856 -188.23 48.0267 2.32811 50.441 -32.0281 ENERGY: 878250 2866.9540 12214.4740 6619.1962 253.6621 -120765.5302 1256.3499 0.0000 0.0000 31987.7337 -65567.1602 311.4918 -65348.7879 -65335.6084 309.7399 33.1516 62.1629 458550.7856 -131.0090 -130.9857 PRESSURE: 878300 460.301 154.395 114.449 154.395 265.448 20.6101 114.449 20.6101 323.829 GPRESSURE: 878300 494.986 94.2324 155.324 254.879 258.586 53.9196 47.8729 203.387 353.153 PRESSAVG: 878300 121.08 -18.7325 -38.0355 -18.7325 122.604 -6.39631 -38.0355 -6.39631 62.8674 GPRESSAVG: 878300 125.314 -29.7463 -40.801 -22.1816 113.33 -6.87064 -28.89 -11.5761 61.8793 ENERGY: 878300 2915.1614 12385.9833 6576.2413 260.4005 -121061.7606 1642.6176 0.0000 0.0000 31898.5656 -65382.7908 310.6235 -65158.9044 -65166.1910 310.2455 349.8594 368.9081 458125.6991 102.1838 100.1742 PRESSURE: 878350 80.2811 -160.138 100.379 -160.138 -195.913 206.65 100.379 206.65 -281.333 GPRESSURE: 878350 123.297 -173.342 80.133 -39.8294 -179.916 161.092 55.0252 176.495 -249.03 PRESSAVG: 878350 166.203 31.7815 26.2001 31.7815 -24.857 118.971 26.2001 118.971 26.1352 GPRESSAVG: 878350 168.871 36.0984 26.9434 44.0073 -25.3072 124.383 26.8062 118.809 25.8037 ENERGY: 878350 2872.1811 12529.6019 6560.4438 266.0542 -120647.1288 1199.0994 0.0000 0.0000 31898.7120 -65321.0363 310.6249 -65096.2009 -65106.6011 310.4750 -132.3216 -101.8832 459647.9964 55.8270 56.4559 PRESSURE: 878400 -416.635 106.9 88.5724 106.9 -360.291 69.3693 88.5724 69.3693 -213.686 GPRESSURE: 878400 -342.126 114.284 -22.1765 195.494 -386.526 -112.543 101.437 147.25 -144.751 PRESSAVG: 878400 113.859 -138.15 -27.1841 -138.15 -140.544 80.8874 -27.1841 80.8874 12.6468 GPRESSAVG: 878400 109.15 -148.845 -22.5524 -137.138 -141.078 61.0928 -36.4839 85.2384 18.8368 ENERGY: 878400 2884.7003 12547.5320 6586.6160 260.7818 -120580.1664 1271.8126 0.0000 0.0000 31782.7224 -65246.0012 309.4954 -65022.9442 -65027.8776 310.3550 -330.2039 -291.1345 459729.0372 -4.6796 -4.3639 PRESSURE: 878450 430.332 -171.276 -171.269 -171.276 -53.0629 -297.409 -171.269 -297.409 -277.469 GPRESSURE: 878450 461.794 -25.8681 -260.533 -165.381 91.1316 -67.9225 -145.956 -256.307 -315.586 PRESSAVG: 878450 9.34066 5.71003 -21.5499 5.71003 -158.781 -111.082 -21.5499 -111.082 61.0071 GPRESSAVG: 878450 10.1015 12.244 -31.744 5.87797 -152.363 -101.53 -20.0985 -114.782 53.9365 ENERGY: 878450 2900.9044 12469.7019 6574.5207 284.1770 -120592.0663 1333.3372 0.0000 0.0000 31884.1066 -65145.3186 310.4827 -64924.0561 -64922.5762 310.3060 33.2667 79.1130 459970.9756 -29.4779 -29.4415 PRESSURE: 878500 96.2508 -230.543 -29.1267 -230.543 -383.386 93.9062 -29.1267 93.9062 -21.2013 GPRESSURE: 878500 144.869 -98.7697 -60.9942 -188.655 -324.409 113.442 1.36193 90.2957 -39.4398 PRESSAVG: 878500 -62.5354 2.00845 103.82 2.00845 -159.052 -53.9071 103.82 -53.9071 -98.34 GPRESSAVG: 878500 -61.3315 -4.05905 104.825 -10.1891 -154.756 -59.021 109.775 -44.4356 -108.236 TIMING: 878500 CPU: 3649.92, 0.0289381/step Wall: 3649.92, 0.0289381/step, 0.992739 hours remaining, 81755 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 878500 2932.6019 12444.2951 6539.6224 252.8918 -120678.0602 1253.7500 0.0000 0.0000 32015.4424 -65239.4565 311.7616 -65014.5221 -65023.4152 310.7370 -102.7790 -72.9930 460296.8973 -106.6426 -108.1077 PRESSURE: 878550 -407.983 271.123 126.941 271.123 -476.04 -115.635 126.941 -115.635 -161.771 GPRESSURE: 878550 -273.404 109.988 324.344 315.039 -561.163 -121.874 -28.5663 62.3377 -119.841 PRESSAVG: 878550 -3.28754 9.21074 -62.7052 9.21074 -74.0602 -60.1849 -62.7052 -60.1849 -9.46265 GPRESSAVG: 878550 -9.6647 12.5993 -63.3423 6.74855 -80.6541 -61.1223 -66.6043 -54.8577 -0.0862882 ENERGY: 878550 2826.8020 12539.7163 6602.6052 278.5018 -120553.1124 1060.1999 0.0000 0.0000 32036.2260 -65209.0613 311.9640 -64986.5945 -64987.8792 311.0595 -348.5979 -318.1359 460197.8627 -28.9368 -30.1350 PRESSURE: 878600 268.486 214.393 -49.3827 214.393 -162.759 39.0851 -49.3827 39.0851 367.168 GPRESSURE: 878600 317.087 381.627 53.7911 211.608 -70.0637 86.383 -130.21 60.2591 324.642 PRESSAVG: 878600 -154.942 61.1106 69.1368 61.1106 -51.2652 98.3965 69.1368 98.3965 3.69427 GPRESSAVG: 878600 -140.586 62.7489 87.8066 61.6304 -60.5685 94.8108 69.2529 91.4587 -0.856497 ENERGY: 878600 2886.2738 12478.4919 6510.8826 271.2995 -120637.7634 1389.4774 0.0000 0.0000 31907.2471 -65194.0911 310.7080 -64969.7407 -64974.8103 310.8140 157.6318 190.5549 460052.9368 -67.5044 -67.3369 PRESSURE: 878650 130.227 121.72 62.1873 121.72 -77.3503 156.258 62.1873 156.258 -186.965 GPRESSURE: 878650 246.523 300.161 21.9717 -29.0278 -125.587 229.015 163.074 114.776 -205.456 PRESSAVG: 878650 66.9752 -71.9771 -25.7321 -71.9771 5.20065 23.0676 -25.7321 23.0676 9.12821 GPRESSAVG: 878650 62.457 -62.6464 -30.0776 -64.8485 2.36701 15.1959 -23.1255 20.9675 11.9561 ENERGY: 878650 2820.6379 12631.1020 6527.3592 276.6170 -120785.7945 1354.0631 0.0000 0.0000 32024.1598 -65151.8555 311.8465 -64928.6520 -64928.9376 311.1792 -44.6963 -28.1733 460735.9485 27.1014 25.5934 PRESSURE: 878700 -175.331 128.176 -83.3632 128.176 -84.6974 -34.3476 -83.3632 -34.3476 10.8259 GPRESSURE: 878700 -211.891 69.3422 49.162 97.2342 -47.4931 53.0315 -7.63492 27.7289 11.7082 PRESSAVG: 878700 -17.1775 61.7067 -10.9014 61.7067 -229.833 72.9756 -10.9014 72.9756 30.1471 GPRESSAVG: 878700 -14.5834 51.9569 -14.1169 52.0641 -225.132 88.7661 -9.35171 63.0348 25.3177 ENERGY: 878700 2922.0585 12568.3919 6481.8693 272.2017 -120837.0207 1527.7350 0.0000 0.0000 31973.6266 -65091.1377 311.3544 -64867.7288 -64868.2837 310.4582 -83.0673 -82.5587 459666.0986 -72.2877 -71.4658 PRESSURE: 878750 -75.6609 65.5438 93.23 65.5438 556.759 317.439 93.23 317.439 607.756 GPRESSURE: 878750 36.7761 50.1359 164.319 36.7384 601.278 296.599 66.3808 176.765 472.885 PRESSAVG: 878750 -17.718 -77.8098 -88.5862 -77.8098 37.0747 -55.8706 -88.5862 -55.8706 -2.95534 GPRESSAVG: 878750 -19.9713 -74.8847 -86.7819 -71.3402 38.3968 -64.1229 -75.1042 -59.7055 -12.1994 ENERGY: 878750 2847.5100 12466.6390 6580.0010 264.3363 -120250.6989 1225.0174 0.0000 0.0000 31747.9112 -65119.2840 309.1564 -64895.9429 -64896.4857 311.4854 362.9512 370.3130 460080.2956 5.4671 2.0753 PRESSURE: 878800 31.9442 -240.066 222.698 -240.066 304.439 -48.2308 222.698 -48.2308 -67.5077 GPRESSURE: 878800 46.9246 -171.07 234.085 -304.905 253.42 -47.5554 27.0731 -49.3191 82.9725 PRESSAVG: 878800 -139.7 14.3175 101.162 14.3175 -34.4159 143.013 101.162 143.013 61.4889 GPRESSAVG: 878800 -142.34 17.7956 97.8115 6.90142 -37.7996 144.589 83.2035 139.57 69.8219 ENERGY: 878800 2897.3462 12423.7806 6554.8209 229.3403 -120642.0480 1419.9564 0.0000 0.0000 31884.1041 -65232.6994 310.4826 -65009.3301 -65013.2570 310.4207 89.6253 127.7725 460078.6473 -37.5425 -36.7725 PRESSURE: 878850 539.792 78.0053 25.7671 78.0053 48.3273 -74.844 25.7671 -74.844 217.099 GPRESSURE: 878850 500.787 -19.3826 -39.8347 72.18 45.9879 -54.0009 -2.3612 73.3223 303.419 PRESSAVG: 878850 134.647 -39.8148 36.6412 -39.8148 -66.1668 78.3261 36.6412 78.3261 90.7963 GPRESSAVG: 878850 136.226 -40.8073 34.0582 -45.2886 -67.3806 90.5298 50.6392 87.8396 92.76 ENERGY: 878850 2881.5423 12581.7198 6502.7416 254.4850 -120667.2958 1441.3802 0.0000 0.0000 31838.4132 -65167.0137 310.0377 -64942.3575 -64952.5828 311.4120 268.4060 283.3978 459830.9425 53.0922 53.8686 PRESSURE: 878900 -12.2012 -201.941 -119.591 -201.941 92.036 9.5909 -119.591 9.5909 -89.6361 GPRESSURE: 878900 42.5315 -10.9854 -247.387 -202.692 184.634 -164.239 -195.109 87.3731 -193.515 PRESSAVG: 878900 105.314 -70.905 30.2511 -70.905 75.344 -66.2898 30.2511 -66.2898 -4.89839 GPRESSAVG: 878900 108.674 -69.6612 21.6426 -71.2847 82.9685 -70.4424 27.0817 -64.3989 -11.2421 ENERGY: 878900 2899.4984 12565.2342 6550.8553 270.1141 -120639.2363 1310.4043 0.0000 0.0000 31842.2942 -65200.8359 310.0755 -64972.8430 -64992.3752 311.0584 -3.2671 11.2168 460355.0774 58.5864 60.1334 PRESSURE: 878950 -57.7855 47.3642 198.814 47.3642 488.297 -131.609 198.814 -131.609 -173.852 GPRESSURE: 878950 3.62214 96.0421 199.434 92.2161 431.754 -194.224 159.56 -85.7021 -71.5421 PRESSAVG: 878950 104.936 -108.291 61.9091 -108.291 140.806 20.6675 61.9091 20.6675 -61.9684 GPRESSAVG: 878950 96.9033 -118.061 68.0141 -91.1079 139.075 9.24327 54.8177 16.5032 -56.7933 ENERGY: 878950 2841.1379 12367.8076 6554.3078 272.8867 -120835.0085 1550.3589 0.0000 0.0000 32030.5531 -65217.9563 311.9087 -65000.5896 -64978.0291 311.8275 85.5532 121.2781 459361.3077 61.2579 59.7284 PRESSURE: 879000 174.235 93.6015 248.204 93.6015 -143.25 31.1791 248.204 31.1791 88.0709 GPRESSURE: 879000 77.2786 82.0549 333.997 -77.344 -34.9112 112.243 209.534 229.662 184.355 PRESSAVG: 879000 43.4211 -5.22629 168.551 -5.22629 77.6862 -23.2695 168.551 -23.2695 61.6209 GPRESSAVG: 879000 45.6356 -1.27915 165.477 -15.3417 75.8142 -17.9288 179.349 -17.2867 68.297 TIMING: 879000 CPU: 3664.25, 0.0286578/step Wall: 3664.25, 0.0286578/step, 0.97914 hours remaining, 81863 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 879000 2888.9910 12525.1331 6539.0225 267.2858 -120664.7177 1325.9393 0.0000 0.0000 31886.4766 -65231.8694 310.5057 -65004.6975 -65018.1170 311.7298 39.6854 75.5741 459264.3181 60.9094 63.2489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 879000 WRITING COORDINATES TO DCD FILE AT STEP 879000 WRITING COORDINATES TO RESTART FILE AT STEP 879000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 879000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 879050 -239.004 73.5855 292.659 73.5855 -65.9904 149.806 292.659 149.806 65.2795 GPRESSURE: 879050 -136.954 229.347 237.414 -10.8994 -44.0183 35.0382 215.83 52.5285 -54.46 PRESSAVG: 879050 -56.7035 13.9378 11.0751 13.9378 -142.126 -18.5542 11.0751 -18.5542 11.8585 GPRESSAVG: 879050 -51.4641 15.1627 3.40071 12.6455 -138.959 -24.9507 20.4194 -27.0491 2.15032 ENERGY: 879050 2905.3295 12468.9291 6528.2578 255.9947 -120831.4498 1347.0854 0.0000 0.0000 31985.3632 -65340.4902 311.4687 -65116.0202 -65120.4464 311.1017 -79.9051 -78.4774 458951.8387 -62.3237 -62.7575 PRESSURE: 879100 -155.769 82.3534 -69.1431 82.3534 137.127 -200.577 -69.1431 -200.577 -170.597 GPRESSURE: 879100 -62.5278 15.9896 79.641 70.8171 -17.9556 -100.224 -151.105 -278.32 -4.95171 PRESSAVG: 879100 -47.9999 47.1131 -51.1853 47.1131 -185.407 -30.9592 -51.1853 -30.9592 -18.6536 GPRESSAVG: 879100 -44.4819 45.2713 -35.1925 59.7848 -199.709 -35.1234 -57.7389 -25.22 -15.9607 ENERGY: 879100 2904.8353 12521.2218 6569.2336 274.6172 -120584.3425 1209.7314 0.0000 0.0000 31655.9812 -65448.7220 308.2612 -65222.9815 -65234.3694 309.5674 -63.0796 -28.4784 459571.2875 -84.0203 -86.7172 PRESSURE: 879150 289.384 48.9292 -101.655 48.9292 228.593 -415.429 -101.655 -415.429 107.669 GPRESSURE: 879150 235.339 -52.7519 27.7646 13.8741 377.622 -188.119 -28.2633 -501.668 144.206 PRESSAVG: 879150 71.0472 -64.6586 99.5132 -64.6586 24.3178 -125.856 99.5132 -125.856 76.4005 GPRESSAVG: 879150 71.2959 -75.0034 97.0515 -68.0959 23.8984 -110.536 98.5393 -129.412 80.8366 ENERGY: 879150 2813.1519 12420.5134 6457.5222 270.6932 -120584.8181 1238.7915 0.0000 0.0000 31891.4185 -65492.7274 310.5539 -65268.5036 -65274.0406 309.3857 208.5486 252.3892 459261.4409 57.2552 58.6770 PRESSURE: 879200 -137.429 5.1748 190.605 5.1748 -104.186 -430.002 190.605 -430.002 169.456 GPRESSURE: 879200 -53.3532 -75.7004 249.857 -18.1028 22.0857 -462.789 201.715 -420.199 -11.5254 PRESSAVG: 879200 -104.054 31.0826 -14.9024 31.0826 87.4644 -175.205 -14.9024 -175.205 -49.1307 GPRESSAVG: 879200 -108.14 32.3397 -16.1703 22.8912 91.7894 -180.08 -9.29241 -171.911 -50.6434 ENERGY: 879200 2853.6069 12501.2922 6463.2163 264.4163 -120692.4100 1330.1460 0.0000 0.0000 31725.0857 -65554.6467 308.9341 -65331.3518 -65335.5207 309.8295 -24.0531 -14.2643 459851.2103 -21.9066 -22.3314 PRESSURE: 879250 114.344 21.1937 -102.048 21.1937 -370.271 152.775 -102.048 152.775 -254.905 GPRESSURE: 879250 56.1078 74.1725 -121.891 14.3871 -365.084 -26.4882 -76.8205 130.595 -195.419 PRESSAVG: 879250 -125.081 25.5297 64.1321 25.5297 75.6218 -46.9016 64.1321 -46.9016 -24.3062 GPRESSAVG: 879250 -122.05 34.1834 63.7179 28.1153 70.2116 -57.0507 71.5826 -39.9274 -29.2941 ENERGY: 879250 2894.1539 12430.6473 6520.4048 272.2430 -120672.5445 1347.4013 0.0000 0.0000 31534.6829 -65673.0113 307.0800 -65452.8165 -65446.2981 309.1191 -170.2772 -168.1316 459662.3080 -24.5886 -27.0440 PRESSURE: 879300 -151.114 105.945 53.3008 105.945 -72.5692 -16.6506 53.3008 -16.6506 -108.689 GPRESSURE: 879300 -167.849 248.101 2.89095 147.174 -50.659 35.5364 -48.9322 -13.6958 -18.5248 PRESSAVG: 879300 -148.048 72.9366 92.5336 72.9366 -205.301 -67.7291 92.5336 -67.7291 31.0904 GPRESSAVG: 879300 -155.684 62.0476 101.566 82.8829 -200.571 -60.53 82.1302 -72.2814 32.4335 ENERGY: 879300 2903.7089 12428.8669 6484.0054 266.3993 -120588.7314 1158.2835 0.0000 0.0000 31845.3270 -65502.1406 310.1050 -65279.4685 -65281.4596 309.6007 -110.7909 -79.0111 459059.6234 -107.4197 -107.9403 PRESSURE: 879350 97.3646 80.7664 4.33312 80.7664 -285.562 -124.467 4.33312 -124.467 -93.9627 GPRESSURE: 879350 261.021 -43.1513 -32.5421 -92.972 -272.247 -124.171 95.5735 -73.2718 -175.757 PRESSAVG: 879350 -154.994 4.49869 -10.6115 4.49869 -147.21 105.342 -10.6115 105.342 -37.0003 GPRESSAVG: 879350 -158.882 11.1383 -14.8723 -0.214945 -146.345 105.722 -14.3278 106.605 -31.4316 ENERGY: 879350 2846.3491 12385.8300 6559.3834 249.7367 -120334.7307 1084.9561 0.0000 0.0000 31750.4058 -65458.0696 309.1807 -65239.5377 -65226.9203 309.4541 -94.0535 -62.3275 459303.8446 -113.0680 -112.2193 PRESSURE: 879400 -532.834 70.364 -182.556 70.364 247.761 -135.595 -182.556 -135.595 -532.992 GPRESSURE: 879400 -554.395 59.5284 -105.285 -25.086 135.325 -66.6131 -206.613 -263.383 -383.492 PRESSAVG: 879400 -138.722 56.8227 -5.70265 56.8227 -45.7272 -21.849 -5.70265 -21.849 -41.7867 GPRESSAVG: 879400 -128.124 46.4095 -3.93914 64.1423 -53.5087 -18.1785 2.16179 -21.3127 -42.1015 ENERGY: 879400 2938.5707 12338.7935 6505.3093 267.0457 -120617.5054 1239.8274 0.0000 0.0000 31862.2390 -65465.7198 310.2697 -65241.8099 -65249.1844 308.9739 -272.6884 -267.5205 459098.1693 -75.4121 -74.5781 PRESSURE: 879450 134.496 -106.181 108.179 -106.181 653.249 -297.107 108.179 -297.107 365.776 GPRESSURE: 879450 225.71 -52.1411 97.4915 38.3708 753.455 -302.049 213.737 -253.328 240.236 PRESSAVG: 879450 -129.364 -34.3534 -40.7103 -34.3534 42.824 -128.098 -40.7103 -128.098 15.2834 GPRESSAVG: 879450 -132.574 -24.6345 -38.0275 -32.6077 49.6697 -134.457 -41.4586 -131.368 10.5289 ENERGY: 879450 2843.3704 12393.0110 6524.7006 261.9496 -120935.0054 1482.9625 0.0000 0.0000 31875.2636 -65553.7476 310.3965 -65332.6913 -65329.7320 309.3738 384.5070 406.4670 459225.2111 -23.7524 -24.1251 PRESSURE: 879500 104.425 -0.366628 214.949 -0.366628 231.093 -3.60162 214.949 -3.60162 -365.041 GPRESSURE: 879500 92.8342 113.176 263.174 127.248 223.108 -37.0866 204.184 17.2359 -308.446 PRESSAVG: 879500 -85.5273 -9.2363 -63.2614 -9.2363 68.7528 -78.6957 -63.2614 -78.6957 -14.2701 GPRESSAVG: 879500 -85.006 0.634754 -61.9795 -13.3358 61.9476 -82.4138 -58.2784 -71.2414 -14.8713 TIMING: 879500 CPU: 3678.75, 0.0290002/step Wall: 3678.75, 0.0290002/step, 0.986812 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: 879500 2907.9843 12463.6336 6538.0927 250.4379 -120822.3208 1336.2761 0.0000 0.0000 31811.4285 -65514.4676 309.7749 -65297.0133 -65282.7446 309.9119 -9.8410 2.4990 459755.1534 -10.3482 -12.6432 PRESSURE: 879550 -614.159 -226.224 -32.6817 -226.224 -208.95 125.722 -32.6817 125.722 -66.2787 GPRESSURE: 879550 -495.848 -297.171 -67.4748 -143.678 -218.175 42.5988 -77.3391 200.369 -85.7534 PRESSAVG: 879550 91.723 -59.7732 -72.634 -59.7732 133.482 153.773 -72.634 153.773 4.67524 GPRESSAVG: 879550 91.7859 -74.5711 -71.9121 -51.071 140.607 154.038 -80.3411 148.588 4.38786 ENERGY: 879550 2867.7784 12322.0785 6541.6903 244.3852 -120763.2525 1383.2857 0.0000 0.0000 31835.0198 -65569.0147 310.0047 -65348.7571 -65344.5951 309.4021 -296.4626 -266.5923 460451.9708 76.6268 78.9271 PRESSURE: 879600 263.131 -48.2896 -115.289 -48.2896 -86.3433 174.78 -115.289 174.78 -282.235 GPRESSURE: 879600 70.2318 85.1412 -23.1048 -36.3582 -122.92 169.395 -59.4065 214.411 -79.2115 PRESSAVG: 879600 -181.445 -14.9248 23.428 -14.9248 -67.5293 0.224053 23.428 0.224053 -80.0982 GPRESSAVG: 879600 -181.523 -5.44597 33.0414 -19.4342 -66.7573 6.24147 21.1922 13.5127 -73.6387 ENERGY: 879600 2829.3849 12476.1910 6549.2194 266.2958 -120338.4343 1041.7121 0.0000 0.0000 31588.4093 -65587.2218 307.6032 -65365.1704 -65369.3447 308.3947 -35.1490 -43.9666 460570.7145 -109.6907 -107.3064 PRESSURE: 879650 25.6923 19.0534 -100.645 19.0534 186.333 -157.823 -100.645 -157.823 359.473 GPRESSURE: 879650 103.617 -45.3242 -159.206 16.642 224.915 -250.651 -13.0197 -217.566 322.709 PRESSAVG: 879650 -43.9334 108.071 33.4641 108.071 -6.82478 -8.02546 33.4641 -8.02546 -18.874 GPRESSAVG: 879650 -44.2034 112.005 26.905 108.099 -11.5808 -6.42689 37.7028 -14.3914 -14.8252 ENERGY: 879650 2857.5408 12468.1373 6550.8203 266.1318 -120917.5944 1427.6472 0.0000 0.0000 31753.8579 -65593.4590 309.2143 -65373.5812 -65368.8127 309.2367 190.4993 217.0805 459844.7460 -23.2107 -23.5364 PRESSURE: 879700 -294.626 -166.619 -48.518 -166.619 -162.219 -28.3208 -48.518 -28.3208 -421.256 GPRESSURE: 879700 -186.402 -147.854 -91.8893 -123.453 -95.3944 -51.0741 -290.004 -116.475 -538.1 PRESSAVG: 879700 -298.217 0.974923 -29.7653 0.974923 127.016 -90.8326 -29.7653 -90.8326 38.1781 GPRESSAVG: 879700 -305.49 -4.83555 -30.4581 0.951985 133.419 -96.2297 -33.2756 -97.7588 36.7694 ENERGY: 879700 2948.9446 12428.1658 6569.1063 267.9592 -120945.0491 1368.1550 0.0000 0.0000 31866.1153 -65496.6028 310.3075 -65275.9876 -65275.8836 309.9085 -292.7005 -273.2987 460374.5263 -44.3409 -45.1004 PRESSURE: 879750 -407.349 11.1606 -230.823 11.1606 355.492 -77.1367 -230.823 -77.1367 220.254 GPRESSURE: 879750 -363.353 -32.1963 -69.673 111.798 354.592 136.22 -114.592 -135.771 259.419 PRESSAVG: 879750 -99.2574 56.8293 -29.7828 56.8293 -127.935 -2.7718 -29.7828 -2.7718 45.6392 GPRESSAVG: 879750 -92.8004 58.2672 -31.1819 62.4013 -125.903 -2.33363 -13.7116 -1.7902 41.8794 ENERGY: 879750 2864.4039 12455.8969 6487.5760 280.7507 -120907.8584 1486.7489 0.0000 0.0000 31814.3071 -65518.1750 309.8030 -65298.6648 -65291.0878 309.6656 56.1324 83.5525 460982.9571 -60.5176 -58.9413 PRESSURE: 879800 -163.707 19.975 -134.919 19.975 91.081 27.6313 -134.919 27.6313 -295.677 GPRESSURE: 879800 -106.326 24.072 -132.92 -108.716 46.8057 92.3529 -60.9918 53.6327 -270.329 PRESSAVG: 879800 -135.316 23.7326 -8.05071 23.7326 -7.3252 19.874 -8.05071 19.874 -64.7104 GPRESSAVG: 879800 -136.758 14.8471 -8.9291 18.8799 -8.29238 20.2547 -7.74293 21.8281 -64.4535 ENERGY: 879800 2867.2998 12467.6186 6550.1365 256.2945 -120815.4451 1399.6120 0.0000 0.0000 31779.4986 -65494.9851 309.4640 -65277.8689 -65264.0279 309.2428 -122.7676 -109.9497 460889.6910 -69.1173 -69.8347 PRESSURE: 879850 -290.566 -63.9151 -91.2007 -63.9151 -377.069 -171.105 -91.2007 -171.105 -24.3768 GPRESSURE: 879850 -359.407 -146.273 -119.008 81.4936 -372.55 -165.443 -106.517 -160.421 134.911 PRESSAVG: 879850 11.9659 -109.621 -14.5577 -109.621 25.3083 -101.347 -14.5577 -101.347 90.9111 GPRESSAVG: 879850 7.15009 -101.989 -20.2169 -113.789 29.0139 -88.3168 -24.4366 -112.395 90.3369 ENERGY: 879850 2944.9216 12421.4268 6550.8383 247.4731 -120926.9704 1545.0193 0.0000 0.0000 31693.0755 -65524.2158 308.6224 -65300.3281 -65314.2613 309.8784 -230.6703 -199.0151 460881.3499 42.7284 42.1670 PRESSURE: 879900 -87.424 -96.4748 240.898 -96.4748 366.194 156.262 240.898 156.262 -18.4939 GPRESSURE: 879900 4.08886 -108.739 246.609 -105.348 354.306 157.732 199.089 161.983 24.6698 PRESSAVG: 879900 -54.9609 73.4514 -39.859 73.4514 -73.3237 -67.0728 -39.859 -67.0728 -42.6591 GPRESSAVG: 879900 -60.5335 76.375 -38.0615 74.0931 -78.0529 -80.9389 -35.4098 -48.858 -36.0815 ENERGY: 879900 2846.4936 12350.8156 6544.9453 246.7693 -121139.9418 1710.1051 0.0000 0.0000 31889.6689 -65551.1441 310.5368 -65333.5679 -65325.4845 310.1560 86.7586 127.6881 461489.9900 -56.9813 -58.2226 PRESSURE: 879950 -243.991 -71.0911 402.555 -71.0911 38.2368 -61.8161 402.555 -61.8161 -350.05 GPRESSURE: 879950 -82.8641 -5.11244 496.648 -89.5699 9.26594 -85.9535 181.568 -141.622 -415.636 PRESSAVG: 879950 -114.152 4.20647 124.683 4.20647 -4.10784 42.8173 124.683 42.8173 -138.833 GPRESSAVG: 879950 -110.156 1.15637 132.266 -5.07627 -8.33787 38.0593 116.591 45.2034 -138.03 ENERGY: 879950 2872.3468 12368.6335 6662.7575 259.3447 -120842.9828 1421.8628 0.0000 0.0000 31673.1203 -65584.9173 308.4281 -65361.7869 -65375.7286 309.3881 -185.2681 -163.0780 461146.5716 -85.6976 -85.5080 WRITING COORDINATES TO DCD FILE AT STEP 880000 WRITING COORDINATES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 880000 128.455 -89.8262 179.588 -89.8262 -144.404 -105.02 179.588 -105.02 280.554 GPRESSURE: 880000 94.9335 20.2888 147.587 -9.64016 35.9835 -124.645 37.9261 -175.759 183.1 PRESSAVG: 880000 -201.988 -48.3718 81.6443 -48.3718 126.821 -83.5719 81.6443 -83.5719 31.3475 GPRESSAVG: 880000 -206.903 -45.8719 72.8378 -38.5198 133.845 -83.392 82.9304 -83.902 26.4771 TIMING: 880000 CPU: 3693.17, 0.0288489/step Wall: 3693.17, 0.0288489/step, 0.977656 hours remaining, 81896 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880000 2860.3325 12462.4090 6525.8853 262.9907 -121142.6894 1592.6397 0.0000 0.0000 31852.1270 -65586.3053 310.1712 -65368.3919 -65361.8985 309.5600 88.2019 104.6723 459903.8812 -14.6065 -15.5269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 880000 PRESSURE: 880050 -321.038 117.836 63.82 117.836 228.653 -82.6278 63.82 -82.6278 -9.80493 GPRESSURE: 880050 -328.396 48.4009 156.962 161.296 247.58 63.1442 -117.153 -56.3456 85.2277 PRESSAVG: 880050 -0.0941394 131.074 42.599 131.074 148.38 -8.8286 42.599 -8.8286 -47.6608 GPRESSAVG: 880050 -0.398503 131.753 40.6717 135.578 156.392 3.23723 38.1417 -13.3524 -46.4943 ENERGY: 880050 2845.3857 12379.2223 6587.0114 253.4674 -120849.0137 1501.2998 0.0000 0.0000 31725.4338 -65557.1934 308.9375 -65334.3593 -65342.6674 309.4688 -34.0631 1.4706 460096.7088 33.5417 36.4997 PRESSURE: 880100 -178.355 -34.3777 -193.045 -34.3777 -27.8129 217.597 -193.045 217.597 -33.8899 GPRESSURE: 880100 1.9121 -46.1873 0.594228 -206.313 -24.791 188.355 -184.381 162.317 -137.793 PRESSAVG: 880100 23.2739 -30.8003 -52.5652 -30.8003 71.9744 -79.3974 -52.5652 -79.3974 8.46195 GPRESSAVG: 880100 30.7104 -41.1609 -35.0384 -31.3699 67.6801 -86.5701 -61.8901 -81.5482 6.58673 ENERGY: 880100 2902.3736 12396.5719 6540.4965 253.0250 -120902.9029 1409.1139 0.0000 0.0000 31720.2012 -65681.1208 308.8866 -65460.7898 -65460.1848 309.4507 -80.0193 -53.5571 460324.5219 34.5701 34.9924 PRESSURE: 880150 51.7114 -57.6112 -64.8347 -57.6112 132.356 -74.6277 -64.8347 -74.6277 -875.485 GPRESSURE: 880150 124.775 -131.186 -39.7103 -42.0737 66.7552 -211.141 50.3673 93.9894 -822.066 PRESSAVG: 880150 -128.983 -14.9273 44.1203 -14.9273 80.261 39.3028 44.1203 39.3028 -25.7783 GPRESSAVG: 880150 -125.404 -14.3275 34.7669 -28.3887 77.1969 29.582 57.2649 34.994 -28.6098 ENERGY: 880150 2901.0591 12506.6766 6496.3663 244.8293 -121041.5375 1417.7013 0.0000 0.0000 31856.9928 -65617.9120 310.2186 -65394.4722 -65402.3651 309.3960 -230.4726 -210.1786 460486.7981 -24.8335 -25.6055 PRESSURE: 880200 283.793 53.4849 149.722 53.4849 203.412 29.1848 149.722 29.1848 294.933 GPRESSURE: 880200 228.683 44.9438 41.9452 88.2151 423.336 94.6066 99.5575 56.8818 209.248 PRESSAVG: 880200 13.0653 10.3088 -27.6938 10.3088 155.287 15.5354 -27.6938 15.5354 -27.5614 GPRESSAVG: 880200 10.2245 13.0895 -32.6316 20.2313 157.53 14.1649 -27.3163 12.3928 -22.4223 ENERGY: 880200 2837.7716 12526.3121 6573.4634 259.6185 -121259.2992 1619.6991 0.0000 0.0000 31575.7966 -65866.6378 307.4804 -65642.7905 -65646.4313 309.4978 260.7126 287.0889 459744.7674 46.9304 48.4443 PRESSURE: 880250 -78.7122 -35.4365 -84.0399 -35.4365 22.5393 -24.1928 -84.0399 -24.1928 20.2168 GPRESSURE: 880250 -46.8702 -150.464 38.9414 2.94752 53.6345 -33.6724 -66.6223 -179.371 -19.5967 PRESSAVG: 880250 -71.0633 103.918 4.79228 103.918 172.256 27.8039 4.79228 27.8039 -66.9036 GPRESSAVG: 880250 -71.7494 92.0396 11.4864 102.895 172.202 34.7657 3.36211 25.2791 -61.886 ENERGY: 880250 2901.8058 12490.3676 6550.9547 246.6855 -121522.9747 1649.3114 0.0000 0.0000 31768.0694 -65915.7802 309.3527 -65692.7713 -65697.8558 309.5112 -11.9854 -4.2774 459704.2795 11.4298 12.8555 PRESSURE: 880300 -436.137 -93.8443 -28.2507 -93.8443 14.7485 62.9893 -28.2507 62.9893 7.16111 GPRESSURE: 880300 -320.771 -162.188 -108.634 -125.767 -31.2956 7.22473 102.283 49.7383 -14.6701 PRESSAVG: 880300 -26.525 6.83209 30.9662 6.83209 23.0166 -33.3786 30.9662 -33.3786 117.61 GPRESSAVG: 880300 -28.2747 13.1168 28.1446 3.82351 22.8133 -42.4897 37.2132 -29.7418 115.563 ENERGY: 880300 2859.1781 12340.6857 6565.2763 240.0162 -120961.9442 1229.5508 0.0000 0.0000 31722.3388 -66004.8982 308.9074 -65787.2834 -65773.7067 308.6320 -138.0757 -122.2456 460107.5522 38.0339 36.7005 PRESSURE: 880350 154.062 -298.405 316.03 -298.405 30.917 126.936 316.03 126.936 -373.868 GPRESSURE: 880350 126.808 -108.797 468.794 -311.859 7.22206 161.63 271.951 -64.4275 -259.903 PRESSAVG: 880350 1.47442 -73.7504 72.0178 -73.7504 102.202 1.69244 72.0178 1.69244 -57.0623 GPRESSAVG: 880350 7.63239 -66.6286 72.435 -72.7183 94.1177 2.95448 64.2166 3.02023 -55.4907 ENERGY: 880350 2888.8661 12439.8989 6537.6871 256.1328 -121185.7505 1479.1784 0.0000 0.0000 31608.5290 -65975.4582 307.7991 -65754.9989 -65753.6084 307.6168 -62.9631 -41.9577 460164.5835 15.5382 15.4198 LDB: TIME 3711.47 LOAD: AVG 2.65448 MAX 2.78427 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.81014 LDB: TIME 3711.47 LOAD: AVG 2.65448 MAX 2.70736 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.81014 PRESSURE: 880400 -347.829 125.654 129.042 125.654 -60.9228 -342.232 129.042 -342.232 -4.16229 GPRESSURE: 880400 -314.934 82.9559 253.384 253.659 -94.6643 -400.586 2.91799 -438.607 87.0455 PRESSAVG: 880400 -42.1965 34.2385 7.38823 34.2385 -117.701 -27.4975 7.38823 -27.4975 23.7862 GPRESSAVG: 880400 -49.3764 37.9283 7.95664 30.1492 -109.529 -21.9732 -11.7753 -36.7664 23.5225 ENERGY: 880400 2872.7805 12450.2940 6584.0518 239.7382 -121099.6889 1307.8289 0.0000 0.0000 31634.4460 -66010.5495 308.0515 -65788.3401 -65794.7778 308.8683 -137.6380 -107.5176 459168.7361 -45.3705 -45.1275 PRESSURE: 880450 174.506 97.3666 26.6483 97.3666 -464.82 20.1576 26.6483 20.1576 177.649 GPRESSURE: 880450 313.857 86.4572 180.073 73.2836 -525.384 105.377 34.5188 90.7102 157.046 PRESSAVG: 880450 131.016 71.3509 -58.866 71.3509 44.544 2.91156 -58.866 2.91156 81.7823 GPRESSAVG: 880450 133.47 63.9054 -63.7329 80.432 38.0167 -1.25425 -40.1386 10.9079 81.8312 ENERGY: 880450 2885.3024 12250.9547 6592.3057 263.9850 -121436.2457 1664.1260 0.0000 0.0000 31802.2623 -65977.3095 309.6857 -65759.0588 -65752.4220 308.6770 -37.5552 -18.1603 458221.4041 85.7808 84.4392 PRESSURE: 880500 465.785 271.769 -12.633 271.769 100.583 -178.122 -12.633 -178.122 -83.8051 GPRESSURE: 880500 355.709 278.178 -57.8005 267.551 186.169 -54.4357 54.7458 -195.81 -39.4369 PRESSAVG: 880500 -29.2057 -136.494 -1.2453 -136.494 -82.7741 25.1818 -1.2453 25.1818 -34.1313 GPRESSAVG: 880500 -38.7555 -126.819 -1.9895 -144.762 -80.9262 28.3885 0.773132 31.5955 -29.4233 TIMING: 880500 CPU: 3707.6, 0.0288529/step Wall: 3707.6, 0.0288529/step, 0.973786 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: 880500 2858.2566 12284.1237 6596.3535 259.5868 -121040.3391 1372.7158 0.0000 0.0000 31648.8634 -66020.4392 308.1919 -65803.3643 -65794.4926 308.3808 160.8543 167.4804 459031.5756 -48.7037 -49.7017 PRESSURE: 880550 80.7012 42.742 -119.83 42.742 146.218 -136.616 -119.83 -136.616 392.72 GPRESSURE: 880550 176.978 98.6822 -204.623 -3.54424 202.018 -83.5556 12.1198 -224.261 293.013 PRESSAVG: 880550 379.568 -27.6408 -29.8078 -27.6408 95.3738 0.756002 -29.8078 0.756002 75.1941 GPRESSAVG: 880550 384.308 -39.1611 -30.2199 -23.408 97.993 0.22394 -35.709 -3.9122 70.4775 ENERGY: 880550 2864.6522 12378.5306 6552.5431 251.3468 -121237.2002 1530.3607 0.0000 0.0000 31560.2585 -66099.5084 307.3291 -65875.6591 -65889.6710 307.3283 206.5464 224.0031 458459.6692 183.3787 184.2595 PRESSURE: 880600 -57.4381 15.5163 -411.327 15.5163 300.706 -46.9425 -411.327 -46.9425 88.0054 GPRESSURE: 880600 -2.9711 -45.7408 -387.927 51.7342 269.837 -28.4857 -231.28 54.9572 161.241 PRESSAVG: 880600 97.6287 35.152 -19.3238 35.152 42.7687 -20.4695 -19.3238 -20.4695 -53.2105 GPRESSAVG: 880600 93.181 25.9492 -17.9405 37.5927 47.388 -11.5818 -8.45767 -21.1504 -56.6386 ENERGY: 880600 2880.3742 12404.3167 6518.5019 254.8439 -121162.0666 1494.8844 0.0000 0.0000 31495.1914 -66113.9542 306.6955 -65893.8179 -65895.9851 307.3763 110.4245 142.7023 458079.4131 29.0623 27.9768 PRESSURE: 880650 400.217 179.119 189.865 179.119 393.915 248.363 189.865 248.363 -24.352 GPRESSURE: 880650 342.293 316.935 119.152 204.641 459.31 327.212 153.986 156.358 84.134 PRESSAVG: 880650 193.484 77.2556 74.8621 77.2556 259.048 4.06846 74.8621 4.06846 -3.6164 GPRESSAVG: 880650 190.993 88.6145 76.09 74.4955 249.658 -0.304386 75.9845 5.99966 5.66883 ENERGY: 880650 2771.6510 12494.9246 6490.1283 262.3115 -121113.1661 1400.2142 0.0000 0.0000 31574.6198 -66119.3167 307.4689 -65899.4306 -65900.7467 307.4983 256.5934 295.2458 458533.2332 149.6388 148.7736 PRESSURE: 880700 66.4996 469.655 82.0072 469.655 -145.258 174.261 82.0072 174.261 128.63 GPRESSURE: 880700 101.474 430.292 136.128 328.198 -109.688 195.599 192.783 202.142 96.5886 PRESSAVG: 880700 -46.6937 110.979 -13.2427 110.979 -33.3558 84.8274 -13.2427 84.8274 -30.233 GPRESSAVG: 880700 -48.7361 110.921 -3.33683 112.627 -33.6598 90.4215 -16.5204 93.3166 -33.9812 ENERGY: 880700 2865.1719 12428.9890 6547.2409 271.6836 -121487.2111 1586.4844 0.0000 0.0000 31730.0288 -66057.6123 308.9823 -65839.2416 -65832.2006 308.3201 16.6237 29.4580 457452.8613 -36.7608 -38.7924 PRESSURE: 880750 533.724 -136.827 45.4015 -136.827 103.809 -149.739 45.4015 -149.739 66.3737 GPRESSURE: 880750 418.156 -39.8655 114.637 -223.318 222.17 -103.88 -42.3053 -116.895 111.979 PRESSAVG: 880750 166.532 -31.1657 -11.7884 -31.1657 51.597 -27.8369 -11.7884 -27.8369 48.0051 GPRESSAVG: 880750 159.861 -36.5105 -12.7443 -33.8537 56.3394 -35.3662 -7.20639 -29.8461 46.9885 ENERGY: 880750 2891.9029 12463.0955 6480.2280 265.8586 -121188.9684 1398.0198 0.0000 0.0000 31617.7285 -66072.1350 307.8887 -65851.0317 -65852.6426 308.6275 234.6355 250.7683 456932.8926 88.7114 87.7297 PRESSURE: 880800 288.692 260.204 61.9553 260.204 473.646 -366.041 61.9553 -366.041 -259.087 GPRESSURE: 880800 321.149 78.1008 102.351 381.56 452.017 -337.976 -5.3911 -549.343 -222.15 PRESSAVG: 880800 62.486 -20.9983 23.3667 -20.9983 -88.0783 -108.004 23.3667 -108.004 79.8766 GPRESSAVG: 880800 60.6055 -25.0599 15.1276 -14.6479 -89.7726 -110.843 16.8701 -103.886 81.0805 ENERGY: 880800 2859.6243 12264.8136 6609.1689 271.0435 -121334.1545 1524.8590 0.0000 0.0000 31675.6868 -66128.9585 308.4531 -65909.6264 -65905.7878 307.4469 167.7502 183.6720 457190.0345 18.0948 17.3045 PRESSURE: 880850 -167.266 229.409 -2.94707 229.409 799.121 -150.3 -2.94707 -150.3 387.934 GPRESSURE: 880850 -147 346.012 -135.628 215.038 739.068 8.90478 0.734433 -179.268 486.781 PRESSAVG: 880850 171.917 167.107 105.59 167.107 60.8855 -88.4564 105.59 -88.4564 -39.7947 GPRESSAVG: 880850 174.655 171.933 118.268 159.539 67.9179 -81.4348 104.03 -77.4547 -45.8833 ENERGY: 880850 2805.5175 12500.3819 6533.9152 263.9567 -121083.9712 1355.6109 0.0000 0.0000 31663.3013 -65961.2877 308.3325 -65743.5804 -65736.8072 308.3426 339.9299 359.6163 457106.5007 64.3358 65.5631 PRESSURE: 880900 21.5716 36.7541 4.72083 36.7541 54.1932 47.7062 4.72083 47.7062 -72.8704 GPRESSURE: 880900 116.062 -7.36237 -94.2552 5.10034 -3.53047 95.5269 -3.47544 186.844 -21.0279 PRESSAVG: 880900 -73.136 -89.1892 -130.019 -89.1892 145.397 -36.8496 -130.019 -36.8496 77.3807 GPRESSAVG: 880900 -70.3242 -100.67 -132.146 -78.1908 140.741 -38.8043 -136.607 -39.9494 77.5994 ENERGY: 880900 2829.7754 12341.0605 6583.7286 257.9757 -120856.7286 1249.0544 0.0000 0.0000 31685.6873 -65909.4467 308.5505 -65694.3535 -65676.4728 308.1933 0.9648 30.5011 457702.4093 49.8805 49.3389 PRESSURE: 880950 264.35 -298.585 -220.508 -298.585 56.9599 60.8744 -220.508 60.8744 -88.4585 GPRESSURE: 880950 123.668 -153.629 -113.875 -170.855 138.176 30.5325 -321.986 8.48536 -14.6469 PRESSAVG: 880950 57.2189 -116.311 -2.98959 -116.311 -213.774 -142.029 -2.98959 -142.029 -68.4882 GPRESSAVG: 880950 59.2275 -101.086 -3.50063 -125.978 -214.014 -144.12 17.2012 -152.386 -70.714 ENERGY: 880950 2802.3643 12413.9641 6497.9249 278.6980 -121113.2728 1405.4854 0.0000 0.0000 31752.9492 -65961.8870 309.2055 -65739.9730 -65748.4767 308.1846 77.6170 82.3990 457473.8739 -75.0145 -75.1667 WRITING COORDINATES TO DCD FILE AT STEP 881000 WRITING COORDINATES TO RESTART FILE AT STEP 881000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 881000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 881000 -235.778 291.496 302.259 291.496 319.396 -153.124 302.259 -153.124 251.151 GPRESSURE: 881000 -150.494 112.941 157.299 257.696 287.178 -163.504 251.102 -173.275 298.268 PRESSAVG: 881000 79.8908 61.5406 -91.6482 61.5406 202.966 40.9605 -91.6482 40.9605 35.661 GPRESSAVG: 881000 76.8141 59.4746 -96.4869 63.0486 206.674 36.4011 -96.5115 43.4432 33.9751 TIMING: 881000 CPU: 3721.95, 0.0287/step Wall: 3721.95, 0.0287/step, 0.964638 hours remaining, 81902 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 881000 2860.8932 12440.3185 6533.4034 287.9690 -121023.5256 1213.4012 0.0000 0.0000 31723.9628 -65963.5775 308.9232 -65741.2041 -65752.3550 308.3463 111.5897 144.9842 457067.2337 106.1725 105.8211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 881000 PRESSURE: 881050 -32.5876 122.62 -231.034 122.62 11.5565 39.4429 -231.034 39.4429 -168.378 GPRESSURE: 881050 -20.1699 84.2851 -248.056 314.385 69.5607 -141.091 -196.99 66.1586 -161.891 PRESSAVG: 881050 152.419 -47.7103 -60.909 -47.7103 216.573 105.555 -60.909 105.555 48.99 GPRESSAVG: 881050 151.124 -46.3163 -58.4134 -50.0269 213.121 97.6037 -67.794 118.272 56.2147 ENERGY: 881050 2833.3436 12392.9419 6492.5553 247.3727 -121036.3564 1226.0078 0.0000 0.0000 31817.9465 -66026.1886 309.8384 -65802.6682 -65815.1964 308.5744 -63.1363 -37.5002 456894.4894 139.3273 140.1532 PRESSURE: 881100 -112.373 -107.591 97.7928 -107.591 -129.025 -148.487 97.7928 -148.487 -20.4612 GPRESSURE: 881100 -117.007 -83.0187 70.1929 -285.734 22.186 -184.289 205.279 -19.0612 -69.8303 PRESSAVG: 881100 48.6398 50.3305 -54.0397 50.3305 -51.4194 -38.6177 -54.0397 -38.6177 38.4965 GPRESSAVG: 881100 49.9427 44.1277 -53.015 59.2878 -46.4244 -27.2512 -52.2356 -36.5025 32.547 ENERGY: 881100 2880.5825 12479.3003 6503.6203 256.2090 -121090.1579 1292.5269 0.0000 0.0000 31670.4473 -66007.4717 308.4021 -65787.0053 -65785.4464 308.4876 -87.2864 -54.8837 457877.6493 11.9057 12.0218 PRESSURE: 881150 -398.112 -295.839 130.86 -295.839 -373.986 -217.799 130.86 -217.799 -177.559 GPRESSURE: 881150 -333.941 -273.876 23.0914 -213.688 -421.345 -94.7772 180.563 -242.262 -133.365 PRESSAVG: 881150 61.7629 -36.6058 -0.79207 -36.6058 -52.0936 -25.7866 -0.79207 -25.7866 -17.3193 GPRESSAVG: 881150 57.4914 -38.5158 0.206244 -40.6825 -51.9456 -25.4705 -6.68854 -40.2793 -10.6521 ENERGY: 881150 2854.9924 12300.0968 6537.7207 258.7843 -121159.0712 1312.3289 0.0000 0.0000 31923.1104 -65972.0376 310.8625 -65751.8847 -65746.9868 308.8456 -316.5521 -296.2169 458440.9488 -2.5500 -1.7021 PRESSURE: 881200 331.868 278.115 -246.613 278.115 -196.388 102.58 -246.613 102.58 -159.469 GPRESSURE: 881200 378.633 224.424 -229.133 311.556 -241.09 135.844 -306.028 98.0533 -80.8261 PRESSAVG: 881200 -48.6547 -10.3774 63.678 -10.3774 -195.019 -34.0823 63.678 -34.0823 -57.4973 GPRESSAVG: 881200 -45.5398 -9.32408 65.9458 5.6892 -196.036 -40.5328 66.7571 -31.2607 -57.0256 ENERGY: 881200 2888.2588 12478.8850 6529.1280 248.0318 -121082.7554 1374.7305 0.0000 0.0000 31526.5747 -66037.1467 307.0011 -65814.0823 -65821.2524 308.0718 -7.9967 18.9057 458485.7454 -100.3904 -99.5338 PRESSURE: 881250 424.343 -161.285 355.464 -161.285 -416.511 -210.862 355.464 -210.862 291.09 GPRESSURE: 881250 413.721 -222.594 328.863 -227.763 -271.036 -201.429 259.287 -294.273 233.355 PRESSAVG: 881250 153.574 -110.786 -47.235 -110.786 2.99388 -95.5362 -47.235 -95.5362 43.072 GPRESSAVG: 881250 153.517 -112.972 -45.4533 -116.77 5.9028 -89.5138 -48.328 -96.289 40.2247 ENERGY: 881250 2862.0022 12387.7858 6524.6899 260.1705 -121444.0330 1507.4914 0.0000 0.0000 31827.6486 -66074.2447 309.9329 -65853.3018 -65852.0715 308.2679 99.6408 125.3465 458655.9483 66.5467 66.5481 PRESSURE: 881300 -156.106 224.95 -12.4808 224.95 117.764 59.5746 -12.4808 59.5746 -35.1559 GPRESSURE: 881300 -25.7932 113.157 15.7603 83.5114 21.808 230.936 -41.1463 8.00335 -7.45389 PRESSAVG: 881300 35.1962 57.6315 -27.4598 57.6315 -41.4391 -40.5897 -27.4598 -40.5897 42.4586 GPRESSAVG: 881300 32.9087 51.6765 -27.3196 60.9283 -48.2931 -50.599 -17.4658 -42.8997 48.0286 ENERGY: 881300 2808.9182 12375.7912 6556.7943 252.1802 -121349.9958 1684.6572 0.0000 0.0000 31671.7476 -65999.9070 308.4147 -65778.9595 -65778.9058 309.2153 -24.4992 -3.8130 458426.6673 12.0719 10.8814 PRESSURE: 881350 -17.6407 178.048 -43.3558 178.048 489.097 -32.7439 -43.3558 -32.7439 -378.714 GPRESSURE: 881350 49.1533 252.372 -92.8726 141.475 583.256 -155.424 -217.701 151.952 -473.927 PRESSAVG: 881350 -8.3911 -25.1111 -23.351 -25.1111 291.312 53.1513 -23.351 53.1513 -41.0212 GPRESSAVG: 881350 -4.03905 -17.4269 -19.2946 -20.2145 291.704 56.8237 -37.9751 65.0036 -42.7357 ENERGY: 881350 2902.1315 12444.7983 6470.8769 278.8965 -121345.1858 1612.0250 0.0000 0.0000 31828.5288 -65807.9288 309.9414 -65587.7952 -65585.2089 308.9324 30.9141 52.8277 458445.4897 80.6332 81.6430 PRESSURE: 881400 90.6973 -179.734 -114.148 -179.734 74.1931 -118.467 -114.148 -118.467 -149.937 GPRESSURE: 881400 58.7834 -200.387 -178.965 -372.232 107.037 49.7062 -127 -235.712 -130.95 PRESSAVG: 881400 78.7172 43.7146 -9.58951 43.7146 98.6098 -34.4754 -9.58951 -34.4754 -54.4565 GPRESSAVG: 881400 81.0601 50.14 -5.92887 37.9725 95.2983 -32.3788 -8.43711 -46.9053 -55.8418 ENERGY: 881400 2882.2600 12458.1878 6561.3384 262.0580 -121103.2468 1471.9091 0.0000 0.0000 31744.2745 -65723.2190 309.1210 -65500.3171 -65507.5706 309.6191 4.9845 11.6233 457635.4818 40.9568 40.1722 PRESSURE: 881450 507.157 -125.54 -262.051 -125.54 97.7846 -241.242 -262.051 -241.242 45.9675 GPRESSURE: 881450 568.717 -19.5165 -169.864 -171.43 25.3717 -279.321 -252.457 -116.65 105.674 PRESSAVG: 881450 286.152 1.90349 -143.753 1.90349 194.972 -30.1301 -143.753 -30.1301 44.6052 GPRESSAVG: 881450 277.7 -13.0433 -149.273 3.74059 200.711 -37.4317 -133.795 -14.944 45.9043 ENERGY: 881450 2959.8215 12414.4021 6567.8149 260.8517 -121319.0826 1525.4704 0.0000 0.0000 31709.8653 -65880.8566 308.7859 -65659.8533 -65656.4085 309.8662 216.9696 233.2543 458081.9129 175.2431 174.7719 PRESSURE: 881500 362.192 386.131 -120.198 386.131 -126.179 372.989 -120.198 372.989 494.997 GPRESSURE: 881500 300.044 343.717 -172.201 288.143 -204.251 377.336 -236.481 224.191 677.756 PRESSAVG: 881500 -121.727 -60.7465 -87.3935 -60.7465 -107.825 21.0096 -87.3935 21.0096 -78.5252 GPRESSAVG: 881500 -114.83 -56.2283 -90.8609 -55.9923 -114.637 24.6691 -88.9389 17.2391 -74.6134 TIMING: 881500 CPU: 3736.41, 0.028921/step Wall: 3736.41, 0.028921/step, 0.968049 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: 881500 2863.2618 12322.2929 6577.0817 277.8838 -121019.3682 1301.1314 0.0000 0.0000 31742.6997 -65935.0169 309.1057 -65717.0679 -65704.3555 308.8331 243.6701 257.8495 458225.1021 -102.6927 -101.3600 PRESSURE: 881550 276.986 -113.056 50.0322 -113.056 324.811 115.531 50.0322 115.531 98.8312 GPRESSURE: 881550 224.601 -165.114 54.2511 104.132 386.9 93.4819 -11.2048 92.446 142.586 PRESSAVG: 881550 -112.258 18.9946 -54.7395 18.9946 -17.0062 63.0373 -54.7395 63.0373 -57.083 GPRESSAVG: 881550 -110.094 26.0429 -47.7027 21.53 -14.2023 60.6293 -63.7414 52.885 -66.9071 ENERGY: 881550 2882.0266 12390.4959 6491.9953 263.6427 -121038.7310 1444.8352 0.0000 0.0000 31633.0193 -65932.7159 308.0376 -65709.5244 -65719.6392 308.6525 233.5428 251.3625 458424.4540 -62.1157 -63.7346 PRESSURE: 881600 206.449 533.655 -22.5575 533.655 191.538 123.356 -22.5575 123.356 65.9938 GPRESSURE: 881600 265.893 404.99 -98.6915 236.721 310.405 99.231 -159.39 138.585 -17.613 PRESSAVG: 881600 312.071 19.3787 -100.874 19.3787 -19.0581 131.737 -100.874 131.737 91.6336 GPRESSAVG: 881600 302.428 5.83129 -92.3841 6.90115 -18.3881 132.685 -107.004 123.557 97.6976 ENERGY: 881600 2902.2317 12474.8730 6533.7925 254.0405 -121299.6555 1584.6639 0.0000 0.0000 31726.5898 -65823.4640 308.9488 -65602.2756 -65608.7374 309.3600 154.6601 186.2286 457852.6480 128.2155 127.2457 PRESSURE: 881650 214.753 -376.017 158.432 -376.017 5.04822 30.3849 158.432 30.3849 -243.021 GPRESSURE: 881650 213.396 -359.467 224.402 -273.008 -26.9061 -21.0376 -54.1297 29.0826 -200.018 PRESSAVG: 881650 165.665 -88.2676 -17.158 -88.2676 52.2319 -63.3508 -17.158 -63.3508 -6.06768 GPRESSAVG: 881650 163.115 -90.7595 -16.4284 -78.206 49.3093 -56.4013 -19.5999 -63.4496 0.204574 ENERGY: 881650 2906.5731 12419.1781 6521.4600 273.8242 -120913.7478 1250.6551 0.0000 0.0000 31659.3359 -65882.7215 308.2939 -65671.0333 -65640.5449 308.8620 -7.7402 -4.5094 458412.1035 70.6098 70.8764 PRESSURE: 881700 -50.8482 -12.5789 215.323 -12.5789 -341.317 -240.519 215.323 -240.519 113.319 GPRESSURE: 881700 -87.2417 41.9065 -3.86238 -156.459 -279.22 -277.899 236.511 -219.172 102.441 PRESSAVG: 881700 92.8388 -19.1065 -1.65441 -19.1065 -151.293 -47.9241 -1.65441 -47.9241 9.08915 GPRESSAVG: 881700 103.468 -13.0189 -5.47129 -20.054 -149.981 -62.0392 -3.40175 -42.8628 2.71359 ENERGY: 881700 2835.1845 12517.6473 6468.7451 260.9844 -120635.9755 1247.7456 0.0000 0.0000 31568.2335 -65737.4352 307.4067 -65518.9237 -65516.5403 307.9691 -92.9487 -88.0069 458605.7125 -16.4551 -14.5997 PRESSURE: 881750 -21.3831 -11.6112 218.664 -11.6112 -318 -494.623 218.664 -494.623 -542.039 GPRESSURE: 881750 -102.408 -4.24653 106.774 -46.8818 -236.952 -400.78 209.217 -438.542 -446.216 PRESSAVG: 881750 -6.38184 -17.6374 12.4279 -17.6374 -143.559 -313.221 12.4279 -313.221 8.02158 GPRESSAVG: 881750 -8.31404 -19.0095 8.33233 -40.6399 -138.587 -306.302 19.5972 -314.136 7.10404 ENERGY: 881750 2983.2782 12422.9093 6554.5369 259.2050 -120762.5622 1223.1004 0.0000 0.0000 31530.6799 -65788.8525 307.0410 -65569.5386 -65566.2761 307.7941 -293.8073 -261.8584 458743.9383 -47.3063 -46.5990 PRESSURE: 881800 -268.323 124.875 -94.0091 124.875 -14.5444 66.6288 -94.0091 66.6288 209.455 GPRESSURE: 881800 -110.437 102.487 -60.9941 169.92 -7.02211 55.3656 -8.28395 0.780407 114.89 PRESSAVG: 881800 2.9287 0.536489 -117.08 0.536489 -98.231 8.07288 -117.08 8.07288 19.5575 GPRESSAVG: 881800 0.788221 -1.61808 -108.239 19.043 -102.967 5.64684 -105.719 -1.9332 24.7127 ENERGY: 881800 2971.2876 12445.7198 6537.6326 253.5473 -121016.4081 1150.7518 0.0000 0.0000 31974.8567 -65682.6124 311.3664 -65465.2825 -65453.3971 309.3767 -24.4707 -0.8564 458885.3619 -25.2483 -25.8219 PRESSURE: 881850 -221 -212.42 341.211 -212.42 -84.9998 -12.55 341.211 -12.55 223.821 GPRESSURE: 881850 -220.556 -56.961 171.231 -159.51 31.5567 -5.54305 382.419 -31.6135 215.032 PRESSAVG: 881850 -10.0405 30.2576 47.4221 30.2576 -5.28492 15.6579 47.4221 15.6579 38.0286 GPRESSAVG: 881850 -12.2189 26.0061 50.9649 12.418 -0.128215 14.8619 43.9219 28.7601 36.8024 ENERGY: 881850 2943.5656 12257.8775 6520.6090 270.9788 -121249.1498 1627.1500 0.0000 0.0000 32018.6210 -65610.3478 311.7925 -65391.0413 -65382.2015 310.0960 -27.3928 8.6775 458619.4499 7.5677 8.1518 PRESSURE: 881900 -131.686 -77.2839 -143.161 -77.2839 357.866 179.676 -143.161 179.676 18.2153 GPRESSURE: 881900 -83.4025 -112.489 -320.199 -27.5099 434.013 131.697 -80.6208 92.7083 -12.6618 PRESSAVG: 881900 76.7163 74.58 11.1824 74.58 112.025 -117.977 11.1824 -117.977 30.6888 GPRESSAVG: 881900 74.0002 72.4449 11.8605 86.9192 107.603 -114.887 6.01838 -124.849 32.634 ENERGY: 881900 2864.4959 12389.4129 6557.3664 268.4259 -121077.3161 1514.3164 0.0000 0.0000 31996.8467 -65486.4519 311.5805 -65265.2346 -65262.7884 310.5443 81.4650 112.6495 459624.4246 73.1435 71.4123 PRESSURE: 881950 -20.9946 358.645 -228.177 358.645 -264.837 26.0469 -228.177 26.0469 10.5602 GPRESSURE: 881950 -121.212 431.45 -177.512 320.293 -229.482 -69.1992 -112.195 73.5306 140.925 PRESSAVG: 881950 7.70525 -15.5732 -167.213 -15.5732 89.678 6.90442 -167.213 6.90442 -18.2276 GPRESSAVG: 881950 9.26214 -16.0492 -168.012 -20.4528 95.983 0.959874 -158.11 10.034 -25.2969 ENERGY: 881950 2900.4595 12519.7194 6533.9859 267.9657 -121040.5427 1348.8323 0.0000 0.0000 31879.2725 -65590.3074 310.4356 -65365.0308 -65376.1461 310.4658 -91.7572 -69.9231 459591.3243 26.3852 26.6494 PRESSURE: 882000 -74.4299 185.229 -135.299 185.229 -415.847 287.062 -135.299 287.062 172.584 GPRESSURE: 882000 -36.2353 212.636 -25.5537 249.157 -373.865 169.363 -118.491 234.865 175.024 PRESSAVG: 882000 34.7547 -20.3819 -93.62 -20.3819 -201.573 14.8898 -93.62 14.8898 -19.8616 GPRESSAVG: 882000 43.5782 -12.3221 -91.0651 -32.6018 -205.811 15.5164 -99.6886 12.6668 -26.7106 TIMING: 882000 CPU: 3750.76, 0.0287071/step Wall: 3750.76, 0.0287071/step, 0.956905 hours remaining, 81862 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 882000 2905.5433 12502.4008 6459.3768 275.4635 -120780.1701 1279.8168 0.0000 0.0000 31836.5823 -65520.9866 310.0199 -65304.3665 -65285.7396 309.3994 -105.8976 -78.3586 459018.9729 -62.2266 -62.9812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 882000 WRITING COORDINATES TO DCD FILE AT STEP 882000 WRITING COORDINATES TO RESTART FILE AT STEP 882000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 882000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 882050 385.213 -45.4985 -144.023 -45.4985 -68.4839 -194.242 -144.023 -194.242 -165.187 GPRESSURE: 882050 246.106 -24.982 -129.175 -3.83582 -21.0631 -143.831 -178.003 -317.23 -1.62734 PRESSAVG: 882050 -40.0427 -100.847 -45.8876 -100.847 47.4026 -73.2318 -45.8876 -73.2318 -23.2215 GPRESSAVG: 882050 -38.743 -105.801 -40.9458 -82.3816 46.1665 -78.831 -46.3077 -67.7966 -22.9334 ENERGY: 882050 2887.4804 12513.9901 6543.1277 255.0177 -120938.6097 1347.8065 0.0000 0.0000 31839.1287 -65552.0586 310.0447 -65330.5114 -65329.2483 309.6519 50.5138 74.4718 459749.6203 -5.2872 -5.1699 PRESSURE: 882100 109.875 178.089 158.557 178.089 6.15098 -100.123 158.557 -100.123 -101.028 GPRESSURE: 882100 70.4624 74.4643 -4.95135 1.49932 80.4567 -214.032 -0.336171 -57.5159 -64.9953 PRESSAVG: 882100 -61.1482 56.5523 -150.696 56.5523 35.5997 -154.742 -150.696 -154.742 68.5351 GPRESSAVG: 882100 -64.5399 43.8232 -157.662 60.7868 40.1266 -147.584 -150.591 -161.797 73.6869 ENERGY: 882100 2847.9769 12350.3677 6450.0994 267.1572 -120849.4982 1266.9216 0.0000 0.0000 32039.5661 -65627.4093 311.9965 -65403.1990 -65412.1133 309.9932 4.9992 28.6413 459053.9366 14.3289 16.4245 PRESSURE: 882150 92.2039 -86.3234 -350.276 -86.3234 -351.277 -104.65 -350.276 -104.65 -232.881 GPRESSURE: 882150 89.6003 -83.8862 -267.843 17.1787 -319.685 -133.809 -384.368 -34.2824 -149.194 PRESSAVG: 882150 166.784 11.9778 17.4036 11.9778 -26.4789 -45.3668 17.4036 -45.3668 -95.7369 GPRESSAVG: 882150 167.212 15.371 9.6303 10.747 -27.2666 -54.1312 12.7071 -41.756 -86.5415 ENERGY: 882150 2842.1014 12492.5685 6580.6765 257.9829 -120622.7831 1166.3833 0.0000 0.0000 31718.1579 -65564.9126 308.8667 -65347.2836 -65335.4777 309.2871 -163.9845 -126.4264 460051.7662 14.8560 17.8014 PRESSURE: 882200 -355.25 -322.236 38.364 -322.236 -116.427 -95.5632 38.364 -95.5632 -570.4 GPRESSURE: 882200 -318.204 -349.264 51.8385 -188.284 -151.844 -91.4444 -136.97 -42.7603 -542.466 PRESSAVG: 882200 35.2213 93.0818 23.1134 93.0818 -13.0278 23.7772 23.1134 23.7772 -131.863 GPRESSAVG: 882200 39.6549 103.924 13.9357 88.8931 -12.2908 38.1239 25.9029 21.4807 -137.256 ENERGY: 882200 2929.7520 12575.1715 6522.8983 253.5667 -120597.6376 993.9427 0.0000 0.0000 31749.6449 -65572.6615 309.1733 -65350.2130 -65358.5564 309.1488 -347.3590 -337.5048 460038.7294 -36.5566 -36.6305 PRESSURE: 882250 -225.934 73.0922 124.713 73.0922 -110.632 -313.866 124.713 -313.866 -406.716 GPRESSURE: 882250 -342.438 -96.0352 110.057 23.4504 52.9431 -214.952 82.1263 -357.065 -354.272 PRESSAVG: 882250 -31.615 -55.4808 -34.5626 -55.4808 8.11192 -198.398 -34.5626 -198.398 6.05638 GPRESSAVG: 882250 -30.0424 -64.8504 -26.8097 -61.4635 10.7186 -199.253 -44.6117 -192.817 8.22442 ENERGY: 882250 2897.9702 12475.4126 6580.3487 278.5132 -120713.7639 1346.6511 0.0000 0.0000 31594.4413 -65540.4268 307.6619 -65317.3933 -65326.2082 309.5875 -247.7605 -214.5890 460734.1147 -5.8156 -3.6998 PRESSURE: 882300 171.042 -65.7092 -132.304 -65.7092 -409.4 99.5097 -132.304 99.5097 570.437 GPRESSURE: 882300 272.272 -97.7874 -171.045 8.86308 -421.907 113.368 -110.617 -9.6618 542.106 PRESSAVG: 882300 -177.599 19.2505 -104.287 19.2505 -175.395 -86.0232 -104.287 -86.0232 -30.4515 GPRESSAVG: 882300 -180.493 25.1807 -104.418 21.113 -169.941 -78.0547 -95.8996 -80.8502 -28.053 ENERGY: 882300 2843.4555 12605.8320 6504.9799 265.3130 -120914.1064 1421.7684 0.0000 0.0000 31825.3154 -65447.4421 309.9102 -65225.4865 -65229.0710 309.1429 110.6931 130.8240 460121.6600 -127.8154 -126.1620 PRESSURE: 882350 -371.646 145.099 -211.953 145.099 -189.163 -364.465 -211.953 -364.465 -167.627 GPRESSURE: 882350 -245.095 176.094 -208.155 103.903 -144.04 -210.433 -217.312 -310.615 -246.576 PRESSAVG: 882350 85.2732 -9.70282 -163 -9.70282 36.3196 -74.7061 -163 -74.7061 -3.10588 GPRESSAVG: 882350 88.0297 -12.3327 -164.91 3.44352 32.6423 -79.9145 -165.06 -85.7608 -8.44988 ENERGY: 882350 2802.7828 12288.4268 6502.0612 258.7178 -120788.9164 1347.1443 0.0000 0.0000 32029.2400 -65560.5434 311.8959 -65341.2210 -65331.1525 310.2814 -242.8120 -211.9036 460147.9466 39.4956 37.4074 PRESSURE: 882400 -57.0919 118.332 -51.4198 118.332 44.2152 149.931 -51.4198 149.931 283.485 GPRESSURE: 882400 -7.39045 -1.49979 -1.92309 224.409 34.487 107.035 24.1999 -152.456 310.777 PRESSAVG: 882400 21.6218 51.798 -30.3551 51.798 -6.37928 1.34952 -30.3551 1.34952 -53.5163 GPRESSAVG: 882400 26.2424 47.5786 -20.3325 43.9231 -8.71187 5.58618 -30.8266 4.71876 -52.8686 ENERGY: 882400 2856.6584 12493.5849 6526.2393 267.9432 -120740.4248 1325.6731 0.0000 0.0000 31824.0178 -65446.3082 309.8975 -65224.6403 -65227.1048 309.2714 90.2027 112.6245 460349.3335 -12.7579 -11.7793 PRESSURE: 882450 45.8114 -409.373 -121.495 -409.373 -187.507 -163.457 -121.495 -163.457 -62.9359 GPRESSURE: 882450 58.1005 -427.691 -345.803 -224.182 -161.097 -210.426 -91.3188 -262.762 -31.468 PRESSAVG: 882450 -92.0911 -6.94963 -62.412 -6.94963 -284.529 30.2409 -62.412 30.2409 -49.1967 GPRESSAVG: 882450 -93.121 -4.00041 -84.5301 -4.78635 -277.699 15.8003 -45.7229 36.5685 -53.549 ENERGY: 882450 2810.1216 12506.1666 6535.0550 257.9098 -120420.7592 1100.2503 0.0000 0.0000 31809.9008 -65401.3549 309.7601 -65183.0842 -65178.5442 309.5483 -68.2106 -44.8215 460258.7150 -141.9390 -141.4565 PRESSURE: 882500 398.517 -62.8155 -4.94854 -62.8155 -89.0433 -534.419 -4.94854 -534.419 561.551 GPRESSURE: 882500 411.919 2.36853 128.193 -92.8272 -108.754 -475.317 7.43246 -530.096 611.854 PRESSAVG: 882500 36.9368 -44.7782 -165.514 -44.7782 -142.648 -88.2484 -165.514 -88.2484 -13.4536 GPRESSAVG: 882500 37.0172 -36.0061 -146.865 -48.6543 -149.827 -66.6732 -182.412 -92.3992 -10.2295 TIMING: 882500 CPU: 3765.08, 0.0286287/step Wall: 3765.08, 0.0286287/step, 0.950315 hours remaining, 81763 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 882500 2842.6644 12419.6604 6600.8501 256.5056 -120772.0860 1439.2974 0.0000 0.0000 31823.8196 -65389.2885 309.8956 -65169.3488 -65167.9338 310.3165 290.3416 305.0064 458441.1749 -39.7215 -41.0130 PRESSURE: 882550 -87.246 -15.7329 -88.1926 -15.7329 214.692 30.5394 -88.1926 30.5394 9.66446 GPRESSURE: 882550 47.4986 -81.7934 -181.294 -96.3869 137.888 -27.8343 -318.759 50.8901 45.5044 PRESSAVG: 882550 -50.7504 2.9977 -47.3495 2.9977 -103.368 -24.3492 -47.3495 -24.3492 57.6415 GPRESSAVG: 882550 -47.8352 -2.45887 -53.5923 9.93307 -104.735 -50.3073 -40.1499 -24.6413 59.9439 ENERGY: 882550 2871.9413 12310.7829 6509.2658 259.2798 -120613.6674 1314.9183 0.0000 0.0000 32104.3423 -65243.1371 312.6273 -65021.5444 -65023.3557 311.1645 45.7033 76.9635 458545.3184 -32.1589 -30.8753 PRESSURE: 882600 278.378 206.122 183.574 206.122 -299.589 -589.27 183.574 -589.27 375.97 GPRESSURE: 882600 245.655 169.844 190.04 111.302 -73.5163 -498.173 163.515 -476.378 295.188 PRESSAVG: 882600 91.2677 -59.8173 -207.309 -59.8173 -8.39574 -176.886 -207.309 -176.886 77.7278 GPRESSAVG: 882600 96.3731 -59.2336 -216.452 -54.0766 -12.5877 -165.202 -208.38 -171.343 78.3463 ENERGY: 882600 2830.0631 12409.7237 6540.4093 281.9757 -120668.9733 1396.0175 0.0000 0.0000 31814.1606 -65396.6233 309.8015 -65174.4003 -65176.6791 312.1469 118.2532 155.7757 457607.4656 53.5333 54.0439 PRESSURE: 882650 42.1858 40.9772 -44.0199 40.9772 436.204 143.442 -44.0199 143.442 -21.467 GPRESSURE: 882650 82.3675 18.8376 -41.7216 114.024 353.27 88.4509 25.6931 244.2 123.683 PRESSAVG: 882650 187.352 -14.2349 -21.8316 -14.2349 6.92441 17.8368 -21.8316 17.8368 40.9372 GPRESSAVG: 882650 177.304 -9.54042 -18.2159 -18.7633 11.2916 6.57544 -23.093 21.6585 45.3086 ENERGY: 882650 2840.1341 12243.1547 6532.4931 244.4298 -120776.2266 1488.0926 0.0000 0.0000 31795.9989 -65631.9233 309.6247 -65408.4433 -65415.7321 310.0161 152.3077 186.4401 457630.2781 78.4045 77.9682 PRESSURE: 882700 -67.2943 84.1014 123.152 84.1014 -325.078 -90.7085 123.152 -90.7085 -134.439 GPRESSURE: 882700 13.1423 17.3765 108.942 -45.414 -306.204 21.235 -145.068 25.3768 -117.369 PRESSAVG: 882700 231.943 5.65603 -0.776142 5.65603 95.6049 -160.039 -0.776142 -160.039 34.6989 GPRESSAVG: 882700 233.599 -1.99884 -4.6597 6.9844 90.0936 -140.659 -9.3764 -164.555 30.4049 ENERGY: 882700 2888.9896 12303.8689 6585.8159 251.9556 -121024.0055 1314.6965 0.0000 0.0000 32027.2991 -65651.3799 311.8770 -65435.9388 -65417.1426 309.5345 -175.6036 -136.8103 458057.7636 120.7488 118.0324 PRESSURE: 882750 -354.307 -90.718 -229.144 -90.718 72.287 391.71 -229.144 391.71 556.126 GPRESSURE: 882750 -374.904 -135.906 -171.4 -120.77 191.646 300.833 -159.406 319.591 547.453 PRESSAVG: 882750 -61.9415 10.5917 -23.1394 10.5917 -38.1716 62.8878 -23.1394 62.8878 32.2904 GPRESSAVG: 882750 -67.5061 -7.00072 -19.625 8.18199 -39.2355 52.9728 -25.3643 62.8395 37.742 ENERGY: 882750 2884.1470 12504.9642 6568.6567 256.3895 -120573.3157 1172.9904 0.0000 0.0000 31668.9407 -65517.2273 308.3874 -65292.4059 -65310.4745 309.2922 91.3687 121.3981 457621.2331 -22.6076 -22.9999 PRESSURE: 882800 283.641 -84.8191 216.73 -84.8191 335.44 -123.405 216.73 -123.405 231.731 GPRESSURE: 882800 309.28 29.1154 329.719 -91.4101 336.433 -108.147 268.473 -103.673 235.583 PRESSAVG: 882800 -49.0551 16.3738 -69.1268 16.3738 -87.8191 -91.7792 -69.1268 -91.7792 -54.858 GPRESSAVG: 882800 -49.2378 20.5133 -64.8885 16.8435 -87.5852 -99.0415 -43.1013 -90.9666 -56.5086 ENERGY: 882800 2853.8811 12295.9506 6567.1109 253.8666 -120786.5099 1481.9550 0.0000 0.0000 31821.7743 -65511.9714 309.8757 -65291.4497 -65290.8597 310.1627 283.6039 293.7653 457471.9059 -63.9107 -64.4438 PRESSURE: 882850 -64.4983 -2.36763 146.983 -2.36763 110.753 -185.516 146.983 -185.516 -51.1909 GPRESSURE: 882850 46.3372 -84.1076 122.969 45.4971 123.538 -25.408 -48.6477 -221.959 -85.5449 PRESSAVG: 882850 90.892 -46.9581 63.3391 -46.9581 192.241 -217.296 63.3391 -217.296 102.105 GPRESSAVG: 882850 95.3188 -43.3447 54.7637 -48.655 200.396 -210.108 47.8092 -212.506 95.1189 ENERGY: 882850 2834.8548 12453.9495 6545.9625 255.2679 -120637.1605 1420.4421 0.0000 0.0000 31748.2886 -65378.3952 309.1601 -65157.7609 -65158.4846 309.5306 -1.6454 28.1101 459470.7142 128.4127 130.2778 PRESSURE: 882900 -318.793 67.1877 -337.234 67.1877 -277.435 103.487 -337.234 103.487 -594.458 GPRESSURE: 882900 -358.48 37.198 -144.316 -31.5487 -298.765 296.597 -154.267 143.456 -537.927 PRESSAVG: 882900 33.8144 208.242 45.7216 208.242 -5.87171 -118.188 45.7216 -118.188 -113.146 GPRESSAVG: 882900 36.673 212.351 47.653 208.37 -12.8271 -104.015 39.4857 -116.141 -113.124 ENERGY: 882900 2901.0095 12476.8401 6567.8511 252.3147 -120466.1083 1048.5636 0.0000 0.0000 31752.1322 -65467.3970 309.1975 -65248.4783 -65242.6968 309.4382 -396.8950 -398.3910 459838.8902 -28.4011 -29.7595 PRESSURE: 882950 136.339 65.5394 19.3592 65.5394 320.126 -218.339 19.3592 -218.339 323.931 GPRESSURE: 882950 129.618 -5.83635 165.048 124.43 390.875 -367.015 43.6528 -302.783 338.456 PRESSAVG: 882950 124.903 52.1586 -22.4266 52.1586 93.4209 28.4347 -22.4266 28.4347 -33.7812 GPRESSAVG: 882950 122.065 48.171 -10.1132 51.0349 88.4635 14.0024 -6.44212 19.8005 -27.1319 ENERGY: 882950 2885.9659 12437.6202 6506.0437 251.2044 -120831.8771 1330.7511 0.0000 0.0000 32039.7500 -65380.5418 311.9983 -65160.8316 -65157.9618 310.3342 260.1321 286.3164 459364.5917 61.5142 61.1323 PRESSURE: 883000 -653.4 -260.467 115.637 -260.467 -231.071 -48.1449 115.637 -48.1449 -281.72 GPRESSURE: 883000 -607.444 -201.078 252.986 -269.508 -208.478 18.1371 87.0347 -119.91 -283.042 PRESSAVG: 883000 2.70961 54.7054 86.4732 54.7054 72.7885 -70.0046 86.4732 -70.0046 -17.6885 GPRESSAVG: 883000 -1.11916 50.2252 74.7754 58.9125 76.13 -71.9716 77.8211 -59.4212 -20.4908 TIMING: 883000 CPU: 3779.39, 0.0286121/step Wall: 3779.39, 0.0286121/step, 0.945789 hours remaining, 81849 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 883000 2912.9326 12439.3909 6568.6169 257.2254 -120548.0999 1017.0873 0.0000 0.0000 31967.9936 -65384.8532 311.2995 -65163.0614 -65164.7191 309.7253 -388.7300 -366.3211 460033.0721 19.2699 18.1733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 883000 WRITING COORDINATES TO DCD FILE AT STEP 883000 WRITING COORDINATES TO RESTART FILE AT STEP 883000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 883000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 883050 -430.189 261.436 72.5333 261.436 -87.4655 -283.294 72.5333 -283.294 -195.905 GPRESSURE: 883050 -311.553 357.442 80.5922 214.397 -45.7966 -252.59 201.344 -164.38 -291.484 PRESSAVG: 883050 58.2088 42.9126 23.5155 42.9126 -57.4624 -39.5075 23.5155 -39.5075 70.8005 GPRESSAVG: 883050 64.7977 61.1406 19.4978 30.1166 -54.2518 -47.2201 27.3453 -28.9133 62.6016 ENERGY: 883050 2920.8613 12406.9445 6622.7524 257.3724 -120664.4613 1217.5220 0.0000 0.0000 31841.7956 -65397.2131 310.0706 -65174.9358 -65180.3457 309.7503 -237.8529 -216.2777 459973.2676 23.8490 24.3825 PRESSURE: 883100 101.641 -25.6849 -63.1792 -25.6849 -351.844 88.6316 -63.1792 88.6316 -106.871 GPRESSURE: 883100 69.8245 89.8313 -80.4098 -53.116 -258.534 -10.4858 -123.076 -32.936 -24.9781 PRESSAVG: 883100 40.9728 15.3283 -59.4256 15.3283 -174.894 -22.3759 -59.4256 -22.3759 -39.8354 GPRESSAVG: 883100 40.0666 3.95012 -63.9926 20.5201 -186.726 -31.2289 -72.1097 -25.9415 -35.2649 ENERGY: 883100 2850.0979 12351.7248 6606.0381 262.8633 -120758.9484 1325.9607 0.0000 0.0000 31849.5046 -65512.7592 310.1457 -65292.4013 -65285.8428 309.8751 -119.0246 -71.2293 459170.8462 -57.9189 -60.6415 PRESSURE: 883150 326.129 233.796 424.14 233.796 -61.9657 28.0733 424.14 28.0733 -7.18862 GPRESSURE: 883150 345.786 154.32 416.717 206.388 71.1471 66.3314 542.339 131.824 -67.7853 PRESSAVG: 883150 -34.7519 -0.626906 -88.3374 -0.626906 150.251 26.6061 -88.3374 26.6061 -43.2888 GPRESSAVG: 883150 -39.122 10.6737 -82.1153 8.26123 163.474 24.6154 -74.9814 11.4992 -51.2245 ENERGY: 883150 2904.4793 12447.1395 6560.1667 281.6852 -120544.0317 1138.1820 0.0000 0.0000 31746.2640 -65466.1150 309.1404 -65245.0926 -65241.7229 310.3055 85.6583 116.3826 458845.1422 24.0700 24.3757 PRESSURE: 883200 314.642 279.202 21.5459 279.202 -148.411 -53.8619 21.5459 -53.8619 -139.096 GPRESSURE: 883200 333.335 402.691 -142.778 147.059 -52.2663 -108.085 3.7432 -54.8775 -200.232 PRESSAVG: 883200 104.447 109.154 83.4677 109.154 -75.5136 -129.758 83.4677 -129.758 -9.34431 GPRESSAVG: 883200 110.054 107.453 85.9149 105.91 -87.5418 -122.95 77.8061 -117.336 -7.34482 ENERGY: 883200 2823.4903 12455.7410 6548.6966 266.2035 -120671.4428 1216.7279 0.0000 0.0000 31841.5233 -65519.0601 310.0680 -65299.0549 -65291.8840 309.9540 9.0451 26.9456 458475.1123 6.5296 5.0558 PRESSURE: 883250 -573.965 4.24622 -86.8212 4.24622 -190.705 -357.476 -86.8212 -357.476 -242.013 GPRESSURE: 883250 -487.19 -5.01994 -183.288 7.24615 -117.786 -306.775 -17.9525 -198.882 -373.985 PRESSAVG: 883250 -20.7718 69.9819 -199.109 69.9819 -16.6344 12.5626 -199.109 12.5626 -32.7015 GPRESSAVG: 883250 -24.5652 59.5482 -210.716 78.316 -17.292 25.4733 -196.298 0.645407 -33.411 ENERGY: 883250 2896.7699 12414.3609 6584.3842 271.1041 -120663.9555 1042.3667 0.0000 0.0000 31847.7128 -65607.2569 310.1283 -65384.8566 -65388.5144 309.7066 -335.5611 -326.3203 458630.4927 -23.3692 -25.0894 PRESSURE: 883300 -662.583 11.8132 -68.4969 11.8132 -77.9336 126.077 -68.4969 126.077 -342.649 GPRESSURE: 883300 -587.569 -10.8863 -83.0338 125.718 -129.098 26.5644 -60.9819 194.868 -260.976 PRESSAVG: 883300 -19.8769 -38.8998 -13.1625 -38.8998 -165.659 -8.00249 -13.1625 -8.00249 49.9251 GPRESSAVG: 883300 -27.6889 -36.7866 -9.13048 -26.5911 -162.47 -15.0191 0.83148 -3.55759 50.4706 ENERGY: 883300 2937.9203 12423.8714 6560.3279 256.4846 -120713.6843 1154.1444 0.0000 0.0000 31857.2491 -65523.6867 310.2211 -65302.5314 -65301.4701 310.0017 -361.0553 -325.8812 458613.5853 -45.2037 -46.5629 PRESSURE: 883350 -0.43715 -163.94 7.56679 -163.94 109.099 14.6754 7.56679 14.6754 157.066 GPRESSURE: 883350 138.953 -211.064 -29.0876 -142.883 79.1832 -54.5858 -261.59 -158.617 145.844 PRESSAVG: 883350 159.874 -1.67775 29.0948 -1.67775 205.264 66.9774 29.0948 66.9774 63.1303 GPRESSAVG: 883350 161.372 7.43641 28.0741 -10.9014 204.898 64.5942 11.3474 69.0703 57.6529 ENERGY: 883350 2894.9613 12431.7972 6540.7049 249.0664 -120828.8786 1186.2888 0.0000 0.0000 32084.5621 -65441.4979 312.4347 -65219.8079 -65222.9115 310.4862 88.5758 121.3269 458670.2359 142.7562 141.3077 PRESSURE: 883400 180.429 5.27023 -134.723 5.27023 -142.765 -135.734 -134.723 -135.734 -341.663 GPRESSURE: 883400 28.2043 -110.479 -37.2119 113.791 -61.2079 -23.2211 -156.418 -82.9669 -191.113 PRESSAVG: 883400 174.815 -93.7525 -62.9087 -93.7525 185.473 29.7377 -62.9087 29.7377 47.0034 GPRESSAVG: 883400 171.313 -104.749 -57.8302 -88.0438 185.781 37.3548 -62.4996 28.321 50.4222 ENERGY: 883400 2878.9033 12484.4029 6592.7257 256.6476 -120690.9140 1236.6408 0.0000 0.0000 31715.2351 -65526.3586 308.8382 -65304.1416 -65306.9756 310.2304 -101.3331 -74.7055 459209.0788 135.7638 135.8385 PRESSURE: 883450 125.031 5.6447 -70.5162 5.6447 448.371 -239.986 -70.5162 -239.986 55.7704 GPRESSURE: 883450 129.35 -89.5094 -80.9098 -2.31781 502.413 -253.202 2.94418 -45.4437 50.467 PRESSAVG: 883450 -173.994 27.604 90.5708 27.604 66.2643 -90.5819 90.5708 -90.5819 -65.2089 GPRESSAVG: 883450 -174.538 43.7217 91.6431 4.73924 63.5447 -96.0386 92.7167 -76.95 -62.938 ENERGY: 883450 2887.7935 12459.2321 6572.0053 269.8461 -121057.2267 1375.0251 0.0000 0.0000 31988.9006 -65504.4240 311.5031 -65279.4259 -65291.5253 310.3328 209.7239 227.4099 460071.4237 -57.6461 -57.9771 PRESSURE: 883500 110.321 194.217 70.457 194.217 153.976 -25.1296 70.457 -25.1296 175.833 GPRESSURE: 883500 306.1 229.571 10.3836 -36.7562 83.7064 -18.5612 233.891 24.5543 205.763 PRESSAVG: 883500 67.5567 8.74839 67.4922 8.74839 -121.347 -79.4743 67.4922 -79.4743 1.79988 GPRESSAVG: 883500 74.5616 -0.0789515 65.774 26.7338 -122.352 -87.3743 73.6353 -78.9962 -6.68426 TIMING: 883500 CPU: 3793.69, 0.0286174/step Wall: 3793.69, 0.0286174/step, 0.941988 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: 883500 2877.8729 12397.9228 6502.5695 271.6552 -120871.0488 1318.3174 0.0000 0.0000 32014.0723 -65488.6387 311.7482 -65270.0271 -65259.5649 311.0036 146.7102 198.5233 459471.7199 -17.3300 -18.1581 PRESSURE: 883550 16.3568 33.0524 196.493 33.0524 -432.549 61.7634 196.493 61.7634 -320.527 GPRESSURE: 883550 -63.0537 42.7917 121.492 9.55743 -290.109 99.7013 225.606 25.3784 -280.554 PRESSAVG: 883550 -8.52252 103.703 71.3501 103.703 37.3356 -9.54691 71.3501 -9.54691 -52.0633 GPRESSAVG: 883550 -10.6388 98.0045 78.5343 98.8322 37.117 -3.50918 70.822 -11.2906 -44.5107 ENERGY: 883550 2952.2419 12551.2854 6523.3728 274.2206 -120792.6288 1367.3312 0.0000 0.0000 31567.4698 -65556.7072 307.3993 -65335.6827 -65335.2496 310.3265 -245.5732 -211.2388 459631.8691 -7.7501 -6.0108 PRESSURE: 883600 65.473 -36.0708 -277.251 -36.0708 -358.748 -1.18248 -277.251 -1.18248 212.214 GPRESSURE: 883600 44.1805 -77.4649 -214.318 -47.9659 -162.512 -37.2513 -353.471 -150.492 123.889 PRESSAVG: 883600 -92.8297 67.069 41.6344 67.069 -113.202 -77.3565 41.6344 -77.3565 47.7002 GPRESSAVG: 883600 -94.6208 79.8243 39.3932 69.2725 -104.166 -62.6207 35.0577 -83.9766 37.9749 ENERGY: 883600 2866.4603 12460.6283 6502.2222 267.6857 -120956.7733 1451.5164 0.0000 0.0000 31993.8748 -65414.3856 311.5516 -65191.1449 -65200.5627 310.5444 -27.0204 1.8526 459585.7062 -52.7773 -53.6039 PRESSURE: 883650 -40.8542 62.0243 69.4872 62.0243 -700.586 -352.225 69.4872 -352.225 -39.7408 GPRESSURE: 883650 158.464 -13.8374 107.513 114.716 -722.678 -502.188 -30.856 -371.267 -75.3255 PRESSAVG: 883650 12.8372 50.8555 -7.98662 50.8555 -64.5414 -157.079 -7.98662 -157.079 -15.5949 GPRESSAVG: 883650 20.9146 39.17 -12.6879 53.5186 -73.8382 -160.302 9.961 -149.28 -21.199 ENERGY: 883650 2929.1266 12484.2067 6550.6553 264.8960 -120787.4085 1265.5237 0.0000 0.0000 31819.3392 -65473.6610 309.8520 -65251.7917 -65253.2413 310.7995 -260.3936 -213.1796 460041.7970 -22.4330 -24.7075 PRESSURE: 883700 620.487 380.42 269.749 380.42 312.158 -336.257 269.749 -336.257 -95.6296 GPRESSURE: 883700 585.96 335.525 179.424 447.779 341.277 -330.356 249.922 -320.59 -65.0377 PRESSAVG: 883700 209.487 26.4508 86.9693 26.4508 40.113 -89.4931 86.9693 -89.4931 36.3272 GPRESSAVG: 883700 206.701 36.485 77.5648 19.6978 28.0994 -83.0287 78.105 -97.7679 44.5103 ENERGY: 883700 2870.7783 12445.1261 6470.8380 274.2143 -120863.2531 1466.5762 0.0000 0.0000 31986.2002 -65349.5201 311.4768 -65124.9838 -65135.7050 311.2936 279.0051 287.4000 459101.4287 95.3092 93.1037 PRESSURE: 883750 -83.876 -81.4337 84.7253 -81.4337 -227.794 -400.196 84.7253 -400.196 -65.2763 GPRESSURE: 883750 37.8241 -39.3403 137.955 -158.663 -176.836 -292.224 142.113 -449.465 -133.427 PRESSAVG: 883750 117.958 74.4167 -14.3315 74.4167 -27.7078 -142.128 -14.3315 -142.128 32.4693 GPRESSAVG: 883750 115.345 78.4227 -3.43396 70.2665 -19.5327 -140.339 -10.548 -135.783 22.9272 ENERGY: 883750 2837.9860 12615.1674 6571.5930 255.1475 -120920.9554 1422.7100 0.0000 0.0000 31751.1164 -65467.2352 309.1876 -65245.3983 -65243.2111 310.9483 -125.6487 -90.8133 459537.5086 40.9065 39.5797 PRESSURE: 883800 -99.6476 24.7698 216.872 24.7698 151.006 -61.4964 216.872 -61.4964 450.481 GPRESSURE: 883800 -1.80599 -5.67192 95.3263 57.5341 170.634 -154.367 129.899 -76.3109 416.428 PRESSAVG: 883800 -23.269 122.512 117.287 122.512 53.9828 -107.089 117.287 -107.089 61.654 GPRESSAVG: 883800 -17.619 114.614 119.042 123.619 53.806 -121.438 114.007 -108.6 59.9238 ENERGY: 883800 2879.1903 12448.6860 6533.7227 285.8117 -121058.0514 1467.9855 0.0000 0.0000 32036.9031 -65405.7522 311.9706 -65186.0371 -65178.3041 310.6394 167.2798 195.0854 459077.8684 30.7893 32.0369 PRESSURE: 883850 -119.697 27.7433 -241.948 27.7433 371.373 -127.113 -241.948 -127.113 -23.3403 GPRESSURE: 883850 -95.6618 139.725 -217.711 26.5465 349.244 -124.981 -199.02 -112.472 94.1616 PRESSAVG: 883850 -68.2881 88.7964 51.4109 88.7964 107.388 -85.0981 51.4109 -85.0981 -65.4974 GPRESSAVG: 883850 -64.6669 87.7964 50.0898 86.3918 109.385 -71.4895 47.5507 -91.9482 -66.5536 ENERGY: 883850 2854.0595 12556.5924 6510.1270 263.0409 -120740.3872 1402.7806 0.0000 0.0000 31834.8528 -65318.9340 310.0030 -65097.4098 -65099.8923 310.3372 76.1119 115.9145 459590.4457 -8.7993 -7.2786 PRESSURE: 883900 -68.3852 161.046 -355.618 161.046 -473.753 -51.14 -355.618 -51.14 -495.08 GPRESSURE: 883900 -131.36 107.727 -174.674 78.5273 -345.965 -146.503 -259.429 -62.3762 -530.392 PRESSAVG: 883900 -103.052 50.9668 -196.279 50.9668 62.1516 -45.6341 -196.279 -45.6341 -12.5619 GPRESSAVG: 883900 -110.043 51.6671 -184.91 56.5067 65.8663 -51.2503 -182.678 -39.4031 -7.87105 ENERGY: 883900 2894.2722 12400.2796 6581.7507 233.2653 -120586.1883 1087.2576 0.0000 0.0000 32111.3845 -65277.9783 312.6959 -65055.5658 -65056.5389 310.5798 -345.7392 -335.9058 459519.4797 -17.8208 -17.3493 PRESSURE: 883950 80.2439 17.2294 124.857 17.2294 -406.162 -37.6514 124.857 -37.6514 259.82 GPRESSURE: 883950 181.529 -59.0041 178.072 114.831 -241.966 60.8573 51.3938 2.03286 80.9007 PRESSAVG: 883950 59.8817 64.5824 82.2457 64.5824 -85.6517 -52.0896 82.2457 -52.0896 -27.8 GPRESSAVG: 883950 66.7706 58.5586 80.2959 66.2139 -84.1525 -42.488 70.549 -55.4819 -33.2237 ENERGY: 883950 2845.2861 12395.3843 6556.1372 245.5013 -120852.2956 1519.9263 0.0000 0.0000 32002.6878 -65287.3725 311.6374 -65066.2286 -65062.6336 310.6081 -22.0326 6.8213 458743.9684 -17.8567 -16.8685 WRITING COORDINATES TO DCD FILE AT STEP 884000 WRITING COORDINATES TO RESTART FILE AT STEP 884000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 884000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 884000 -131.43 -1.96911 -257.219 -1.96911 241.938 -211.764 -257.219 -211.764 -388.95 GPRESSURE: 884000 -31.7881 18.2319 -177.343 -64.7876 210.25 -116.275 -389.546 -131.358 -411.759 PRESSAVG: 884000 49.9681 112.383 -73.3416 112.383 125.664 30.9576 -73.3416 30.9576 15.3329 GPRESSAVG: 884000 46.4852 126.25 -72.6931 115.546 117.268 24.3542 -75.1358 40.1665 17.9255 TIMING: 884000 CPU: 3808.02, 0.0286591/step Wall: 3808.02, 0.0286591/step, 0.939381 hours remaining, 81887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 884000 2960.8729 12453.3380 6550.8015 265.2814 -120952.4022 1295.4987 0.0000 0.0000 31997.3492 -65429.2605 311.5854 -65206.1951 -65210.3787 310.7830 -92.8141 -77.7656 459517.6646 63.6550 60.5596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 884000 PRESSURE: 884050 304.873 -115.435 65.3156 -115.435 -497.339 100.128 65.3156 100.128 -367.447 GPRESSURE: 884050 163.293 -186.015 131.034 -80.1061 -347.686 132.876 -22.4482 34.6982 -322.118 PRESSAVG: 884050 -8.33195 -101.1 105.517 -101.1 -25.3795 26.0281 105.517 26.0281 45.6802 GPRESSAVG: 884050 -11.0138 -103.323 95.9073 -108.268 -32.4932 32.0351 103.599 29.7258 45.5886 ENERGY: 884050 2926.3430 12437.8120 6563.8952 272.7007 -120628.5016 1223.0206 0.0000 0.0000 31785.2030 -65419.5272 309.5195 -65197.6425 -65202.0103 310.8667 -186.6376 -168.8369 460582.3013 3.9896 0.6939 PRESSURE: 884100 167.782 39.9386 0.41624 39.9386 405.935 -161.578 0.41624 -161.578 345.825 GPRESSURE: 884100 205.698 110.065 62.009 37.9315 504.196 -201.982 -13.6216 -207.405 298.685 PRESSAVG: 884100 94.021 -11.285 11.0698 -11.285 -143.667 -15.0876 11.0698 -15.0876 -86.9712 GPRESSAVG: 884100 84.0447 -16.7011 18.4147 -13.2273 -141.015 -26.9827 12.6909 -14.4049 -85.6062 ENERGY: 884100 2848.2728 12605.0893 6546.7742 261.2682 -121007.7572 1654.3543 0.0000 0.0000 31738.7528 -65353.2456 309.0672 -65133.7276 -65130.6331 310.2362 306.5139 336.1934 460390.5350 -45.5392 -47.5254 PRESSURE: 884150 -285.526 178.405 121.226 178.405 -174.385 -85.7409 121.226 -85.7409 -464.699 GPRESSURE: 884150 -295.346 88.9454 131.442 321.099 -157.816 -61.6225 -87.2219 -23.2478 -421.439 PRESSAVG: 884150 -25.496 106.841 71.2039 106.841 51.2789 -131.234 71.2039 -131.234 65.098 GPRESSAVG: 884150 -21.9323 95.375 59.3632 107.448 48.3869 -133.474 76.6416 -131.745 62.8262 ENERGY: 884150 2898.8307 12469.9696 6534.1421 256.6925 -120804.5547 1420.2621 0.0000 0.0000 32036.9947 -65187.6631 311.9715 -64969.5031 -64962.6620 311.3467 -308.2033 -291.5336 460934.1670 30.2936 29.7603 PRESSURE: 884200 -96.7142 -110.037 -164.314 -110.037 -72.2116 -73.3036 -164.314 -73.3036 -137.037 GPRESSURE: 884200 64.4115 -96.6353 -103.044 82.3973 -85.6777 -4.08082 -221.705 -0.880538 -183.614 PRESSAVG: 884200 36.3229 98.1473 106.106 98.1473 145.183 23.524 106.106 23.524 -29.6609 GPRESSAVG: 884200 35.1789 93.0705 116.021 108.09 150.1 29.4887 108.827 16.6522 -29.7546 ENERGY: 884200 2899.9126 12507.9540 6559.0923 279.3264 -120727.0739 1292.9640 0.0000 0.0000 32067.8971 -65119.9275 312.2724 -64899.1350 -64897.3479 311.5928 -101.9876 -68.2934 460293.8382 50.6149 51.8415 PRESSURE: 884250 -17.7913 -110.652 161.6 -110.652 126.382 2.34773 161.6 2.34773 72.5948 GPRESSURE: 884250 -79.6958 -138.148 163.763 -73.5428 276.642 -139.573 192.91 38.0563 82.7385 PRESSAVG: 884250 -75.393 4.7745 161.664 4.7745 -133.624 -46.9043 161.664 -46.9043 -38.2864 GPRESSAVG: 884250 -78.1556 14.7913 149.08 -0.929765 -134.631 -41.9222 161.53 -52.9578 -41.3144 ENERGY: 884250 2923.4226 12466.9131 6543.2431 273.2752 -120683.4331 1277.1476 0.0000 0.0000 31974.6548 -65224.7766 311.3644 -65001.3202 -65008.7812 311.8963 60.3953 93.2282 460790.4891 -82.4346 -84.7004 PRESSURE: 884300 503.969 -289.092 335.048 -289.092 -215.499 220.552 335.048 220.552 191.524 GPRESSURE: 884300 442.071 -322.331 231.008 -336.573 -136.727 292.492 542.841 120.265 186.797 PRESSAVG: 884300 119.524 18.5744 81.5058 18.5744 173.004 -10.3751 81.5058 -10.3751 13.5777 GPRESSAVG: 884300 116.923 3.9565 82.3782 26.7543 175.074 -15.209 72.1738 0.23506 18.0273 ENERGY: 884300 2875.0687 12531.5138 6528.5017 277.1748 -120793.2040 1432.6552 0.0000 0.0000 31985.6508 -65162.6389 311.4715 -64938.6449 -64949.3660 311.5988 159.9978 164.0470 460020.3220 102.0355 103.3415 PRESSURE: 884350 -775.878 257.123 -69.7075 257.123 53.2403 -193.747 -69.7075 -193.747 -236.375 GPRESSURE: 884350 -671.251 277.045 -143.566 230.887 110.468 -77.6975 -39.4911 -76.0966 -270.47 PRESSAVG: 884350 82.0411 -64.9014 100.263 -64.9014 9.02174 -140.333 100.263 -140.333 -30.0986 GPRESSAVG: 884350 88.2382 -54.9668 100.612 -68.5412 7.02216 -139.894 101.42 -142.496 -31.5562 ENERGY: 884350 2907.6222 12425.1230 6606.7156 283.6034 -120899.1426 1477.9006 0.0000 0.0000 32110.9767 -65087.2011 312.6919 -64865.7088 -64867.5886 312.2087 -319.6707 -277.0840 459234.4881 20.3214 21.2347 LDB: TIME 3826.24 LOAD: AVG 2.65434 MAX 2.79469 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.807648 LDB: TIME 3826.24 LOAD: AVG 2.65434 MAX 2.70595 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.807648 PRESSURE: 884400 -349.85 85.0802 -129.921 85.0802 -578.831 86.7173 -129.921 86.7173 -32.5293 GPRESSURE: 884400 -349.295 52.7003 -45.6584 68.4666 -489.135 42.4729 51.7255 20.1548 -25.4511 PRESSAVG: 884400 -102.548 -26.6895 -11.7513 -26.6895 59.4473 -46.5946 -11.7513 -46.5946 -4.06112 GPRESSAVG: 884400 -101.259 -27.4728 -1.17773 -26.6068 61.0493 -46.3642 -11.3692 -40.0502 -4.59741 ENERGY: 884400 2908.4662 12371.3725 6660.8517 283.8895 -120588.9593 1146.9830 0.0000 0.0000 32041.5065 -65175.8900 312.0154 -64959.6431 -64941.3605 312.4265 -320.4033 -287.9606 459540.7814 -15.7206 -14.9357 PRESSURE: 884450 156.52 4.55791 139.535 4.55791 -153.741 -285.626 139.535 -285.626 144.392 GPRESSURE: 884450 180.231 -69.1221 122.332 -40.8703 -114.355 -295.785 197.904 -346.269 239.647 PRESSAVG: 884450 106.453 76.9594 5.12581 76.9594 221.135 -156.085 5.12581 -156.085 142.174 GPRESSAVG: 884450 106.003 76.7149 8.49849 75.2772 220.058 -150.495 5.66574 -161.287 146.318 ENERGY: 884450 2881.9368 12442.7820 6633.6045 274.1517 -120710.2999 1459.8762 0.0000 0.0000 31868.5883 -65149.3604 310.3315 -64929.8743 -64925.3090 311.9912 49.0569 101.8408 459694.3250 156.5873 157.4595 PRESSURE: 884500 194.883 259.622 173.657 259.622 57.1093 69.4775 173.657 69.4775 147.766 GPRESSURE: 884500 269.257 210.343 264.118 411.48 19.9888 -29.8658 33.595 67.3266 178.844 PRESSAVG: 884500 229.418 52.2261 23.6893 52.2261 -29.4828 -31.3576 23.6893 -31.3576 -54.5005 GPRESSAVG: 884500 226.938 53.3406 16.7353 50.7171 -27.7656 -29.2088 15.7855 -32.1326 -58.582 TIMING: 884500 CPU: 3822.39, 0.0287362/step Wall: 3822.39, 0.0287362/step, 0.937916 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: 884500 2882.3131 12365.2166 6581.7342 269.6322 -120853.7893 1491.1192 0.0000 0.0000 32018.2565 -65245.5176 311.7890 -65023.1580 -65024.5159 311.0798 133.2530 156.0297 460104.1558 48.4781 46.8636 PRESSURE: 884550 -20.5645 242.822 9.3817 242.822 -290.284 247.97 9.3817 247.97 -236.801 GPRESSURE: 884550 -13.3545 284.252 6.46093 265.751 -340.537 171.601 -261.337 85.0669 -161.377 PRESSAVG: 884550 -75.4949 134.305 14.5337 134.305 48.0871 -42.4104 14.5337 -42.4104 -22.8411 GPRESSAVG: 884550 -71.3807 146.598 21.8921 134.326 42.8779 -45.1946 11.7352 -45.8195 -22.7414 ENERGY: 884550 2899.2158 12446.2750 6574.9189 253.1329 -120685.8314 1387.4280 0.0000 0.0000 31808.2416 -65316.6193 309.7439 -65095.3299 -65096.0612 310.3479 -182.5499 -171.7560 460563.6725 -16.7496 -17.0814 PRESSURE: 884600 -178.382 138.913 48.9848 138.913 -537.951 23.966 48.9848 23.966 -118.444 GPRESSURE: 884600 -88.5047 172.314 116.122 -147.599 -340.346 110.562 49.8863 -32.19 -328.08 PRESSAVG: 884600 50.4338 -14.9543 96.4439 -14.9543 -18.6535 90.6109 96.4439 90.6109 54.0535 GPRESSAVG: 884600 52.1973 -31.825 89.853 -20.2926 -12.7228 88.9686 105.837 95.5038 44.3643 ENERGY: 884600 2913.6056 12489.2441 6606.4179 260.3882 -120611.7495 1285.8692 0.0000 0.0000 31948.2848 -65107.9396 311.1076 -64886.4021 -64890.0383 311.1968 -278.2591 -252.3099 460108.3875 28.6113 27.9462 PRESSURE: 884650 -119.985 -110.777 70.4605 -110.777 -182.481 281.57 70.4605 281.57 -109.592 GPRESSURE: 884650 -47.2286 -251.392 17.7531 -86.0839 -173.193 286.587 1.87002 236.73 -77.1472 PRESSAVG: 884650 106.886 177.773 62.107 177.773 89.3077 23.4614 62.107 23.4614 -111.207 GPRESSAVG: 884650 104.228 179.648 52.1324 183.993 83.9455 17.8773 63.2724 29.6214 -108.204 ENERGY: 884650 2894.5993 12383.2069 6572.1400 275.2599 -120749.4432 1591.1286 0.0000 0.0000 31922.1594 -65110.9492 310.8532 -64886.2789 -64897.1387 310.7938 -137.3528 -99.1897 459837.7741 28.3289 26.6564 PRESSURE: 884700 -96.4881 107.998 121.047 107.998 227.14 -315.419 121.047 -315.419 158.951 GPRESSURE: 884700 -110.769 62.2475 164.7 120.324 286.874 -160.545 -44.0618 -238.814 181.033 PRESSAVG: 884700 -49.6554 -29.539 163.934 -29.539 -5.84085 4.48669 163.934 4.48669 -25.7793 GPRESSAVG: 884700 -46.2467 -26.6445 167.378 -35.3471 -8.24354 2.28723 169.953 8.99921 -20.7268 ENERGY: 884700 2834.3446 12531.1886 6593.6250 276.6984 -120521.3272 1232.7486 0.0000 0.0000 31818.1614 -65234.5605 309.8405 -65014.0408 -65008.3211 311.3734 96.5342 119.0458 459599.5366 -27.0919 -25.0723 PRESSURE: 884750 160.521 324.387 27.3557 324.387 8.09662 31.4176 27.3557 31.4176 129.309 GPRESSURE: 884750 157.12 282.461 90.4643 269.307 107.283 9.28469 -133.695 53.5243 68.2142 PRESSAVG: 884750 -102.226 29.2547 76.1556 29.2547 -123.597 -84.6479 76.1556 -84.6479 59.7964 GPRESSAVG: 884750 -108.241 28.3558 71.1626 31.3543 -113.272 -70.7032 65.158 -100.962 56.0476 ENERGY: 884750 2878.4868 12475.6900 6586.1249 262.0958 -120899.1138 1359.8474 0.0000 0.0000 32060.4670 -65276.4018 312.2000 -65056.3151 -65045.1008 311.5277 99.3090 110.8726 459214.9799 -55.3422 -55.1551 PRESSURE: 884800 166.487 1.6855 329 1.6855 -18.9198 -77.3739 329 -77.3739 48.1546 GPRESSURE: 884800 226.459 -48.5107 293.024 -53.1329 13.5166 10.4603 209.925 18.0422 70.2641 PRESSAVG: 884800 116.185 -42.3753 -41.3134 -42.3753 103.079 42.3726 -41.3134 42.3726 -12.782 GPRESSAVG: 884800 120.437 -39.7535 -29.7385 -36.0296 97.5822 50.0255 -40.2359 44.2675 -16.4267 ENERGY: 884800 2910.1124 12518.4725 6597.0100 274.8356 -120969.8866 1551.9497 0.0000 0.0000 31717.4253 -65400.0810 308.8595 -65176.1558 -65180.9912 310.9587 65.2407 103.4131 459376.9485 68.8275 67.1975 PRESSURE: 884850 43.4242 -0.806701 163.658 -0.806701 -27.6666 -187.001 163.658 -187.001 334.825 GPRESSURE: 884850 113.368 41.2282 54.7918 -29.2958 13.3968 -125.802 229.027 -42.9243 285.805 PRESSAVG: 884850 -162.52 118.992 52.9804 118.992 15.7118 -108.317 52.9804 -108.317 34.5209 GPRESSAVG: 884850 -164.428 108.186 57.9732 107.324 17.9663 -114.002 53.6474 -94.7871 38.2427 ENERGY: 884850 2910.7843 12507.5923 6559.9769 260.6057 -121117.3331 1464.4755 0.0000 0.0000 32064.4406 -65349.4578 312.2387 -65130.5460 -65122.1343 310.7960 116.8608 137.5234 460109.9495 -37.4292 -36.0731 PRESSURE: 884900 -147.892 -163.643 2.55779 -163.643 -287.895 92.2779 2.55779 92.2779 -36.1116 GPRESSURE: 884900 -244.285 -243.756 -15.4062 1.62298 -205.067 62.6135 148.834 217.499 -24.7318 PRESSAVG: 884900 91.0207 -7.80078 148.816 -7.80078 17.3352 39.9341 148.816 39.9341 -53.2019 GPRESSAVG: 884900 90.9261 -5.63908 141.029 -1.82484 16.1034 33.8808 154.363 29.73 -45.0965 ENERGY: 884900 2840.6088 12552.3218 6566.2724 271.5024 -120805.7056 1267.4058 0.0000 0.0000 31949.7641 -65357.8302 311.1220 -65131.8762 -65150.3878 310.5422 -157.2993 -158.0280 460332.0262 18.3847 20.6443 PRESSURE: 884950 -287.982 277.776 30.8395 277.776 -98.6609 126.026 30.8395 126.026 -217.591 GPRESSURE: 884950 -291.511 226.504 109.942 283.688 -132.75 168.955 2.12386 78.9829 -168.3 PRESSAVG: 884950 5.86045 154.37 92.5229 154.37 -28.4835 -15.8966 92.5229 -15.8966 48.0672 GPRESSAVG: 884950 -1.51303 149.972 94.0022 164.111 -20.7311 -17.5493 92.0107 -16.3347 46.5607 ENERGY: 884950 2906.8088 12562.0572 6536.7551 261.6217 -120907.0198 1416.7875 0.0000 0.0000 31907.8301 -65315.1594 310.7137 -65094.8020 -65089.6227 311.1533 -201.4111 -197.5201 460028.9772 8.4814 8.1055 PRESSURE: 885000 -89.1763 -42.5846 -66.2954 -42.5846 88.3387 -314.934 -66.2954 -314.934 231.206 GPRESSURE: 885000 1.79553 -11.1828 35.4613 -81.0022 87.7348 -205.181 -98.2426 -319.372 225.782 PRESSAVG: 885000 61.9921 -22.1767 -37.2027 -22.1767 83.6898 -18.8589 -37.2027 -18.8589 -48.4813 GPRESSAVG: 885000 67.2206 -21.5404 -33.712 -28.549 78.8016 -21.1369 -49.9045 -12.9352 -56.3042 TIMING: 885000 CPU: 3836.77, 0.0287488/step Wall: 3836.77, 0.0287488/step, 0.934337 hours remaining, 81894 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 885000 2852.1765 12466.4797 6627.8324 262.6428 -120946.2215 1311.2076 0.0000 0.0000 32149.8703 -65276.0122 313.0706 -65054.4834 -65051.2145 311.3329 76.7895 105.1042 459827.4361 32.4002 29.9060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 885000 WRITING COORDINATES TO DCD FILE AT STEP 885000 WRITING COORDINATES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 885050 162.31 -127.294 -385.241 -127.294 -302.791 -13.0427 -385.241 -13.0427 -18.965 GPRESSURE: 885050 197.923 -133.327 -365.999 -38.2346 -237.008 -15.8839 -197.394 -116.827 -107.056 PRESSAVG: 885050 201.171 -28.7289 -9.48739 -28.7289 267.903 -91.8316 -9.48739 -91.8316 -9.59856 GPRESSAVG: 885050 201.356 -20.8966 -14.7025 -29.8824 260.725 -92.6382 0.178178 -98.5225 1.30851 ENERGY: 885050 2954.3782 12625.0529 6565.2907 255.2408 -121054.5485 1565.6985 0.0000 0.0000 32017.8926 -65070.9947 311.7854 -64845.0497 -64857.6146 311.9229 -53.1486 -48.7138 459373.0719 153.1583 154.4631 PRESSURE: 885100 393.882 111.522 -245.983 111.522 391.809 -91.4964 -245.983 -91.4964 277.541 GPRESSURE: 885100 542.505 48.7039 -101.672 94.334 406.612 -52.2965 -154.387 30.3144 178.782 PRESSAVG: 885100 189.118 -143.099 -46.6242 -143.099 238.66 -24.3312 -46.6242 -24.3312 -33.6108 GPRESSAVG: 885100 191.702 -132.873 -31.7483 -137.323 244.983 -24.4048 -54.9508 -20.6201 -37.9972 ENERGY: 885100 2876.1463 12553.3149 6554.2674 253.7269 -120596.8415 1421.9392 0.0000 0.0000 31787.7011 -65149.7458 309.5439 -64925.7532 -64928.6692 311.4879 354.4109 375.9662 459810.2237 131.3892 132.8959 PRESSURE: 885150 -193.412 46.8109 180.894 46.8109 44.469 -170.852 180.894 -170.852 -452.23 GPRESSURE: 885150 -236.501 -30.8996 137.509 44.8562 14.3114 -177.052 47.7038 -33.8599 -298.042 PRESSAVG: 885150 133.84 -23.2978 -36.766 -23.2978 -109.023 -69.315 -36.766 -69.315 2.77403 GPRESSAVG: 885150 129.461 -50.7971 -49.5384 -23.4934 -113.554 -68.9801 -31.3909 -66.8647 6.87798 ENERGY: 885150 3006.5860 12452.6871 6567.1451 250.7611 -120680.6471 1426.5592 0.0000 0.0000 31784.0000 -65192.9085 309.5078 -64970.2808 -64969.9172 310.5819 -200.3909 -173.4104 460676.0789 9.1968 7.5951 PRESSURE: 885200 60.8386 -78.9511 228.026 -78.9511 30.2141 -160.116 228.026 -160.116 13.6391 GPRESSURE: 885200 92.5354 -3.21404 244.414 121.946 47.1372 -321.3 172.644 -123.905 -17.3953 PRESSAVG: 885200 104.714 -68.546 46.7021 -68.546 -19.504 38.5502 46.7021 38.5502 20.0149 GPRESSAVG: 885200 99.3336 -58.4787 53.3884 -55.317 -14.8842 47.0314 36.8306 25.3241 19.7241 ENERGY: 885200 2935.0578 12425.6806 6617.8986 266.8776 -121000.1095 1637.6830 0.0000 0.0000 31910.6191 -65206.2928 310.7408 -64983.7620 -64983.2633 310.9033 34.8973 40.7591 460782.2064 35.0749 34.7245 PRESSURE: 885250 128.009 -9.03927 -88.0927 -9.03927 -73.5668 106.981 -88.0927 106.981 -2.61482 GPRESSURE: 885250 164.732 -125.099 95.7252 -121.016 -34.4957 85.6844 -68.3573 -51.138 -2.54104 PRESSAVG: 885250 112.813 -28.2042 100.493 -28.2042 143.042 -129.894 100.493 -129.894 -12.6164 GPRESSAVG: 885250 113.499 -19.2303 111.577 -42.5194 147.865 -128.521 108.66 -145.448 -17.6234 ENERGY: 885250 2869.6000 12611.2638 6570.3182 262.8231 -121223.4864 1724.3393 0.0000 0.0000 32096.6431 -65088.4990 312.5523 -64865.2090 -64870.0335 311.7702 17.2759 42.5651 460041.1918 81.0795 81.2466 PRESSURE: 885300 -90.8228 87.9719 3.67453 87.9719 -32.803 -283.134 3.67453 -283.134 300.964 GPRESSURE: 885300 -115.319 75.3468 20.5434 189.877 -84.2228 -260.609 10.2066 -152.935 431.534 PRESSAVG: 885300 63.0574 -39.5674 28.541 -39.5674 23.7434 -9.07869 28.541 -9.07869 -23.535 GPRESSAVG: 885300 58.0546 -51.7019 21.0237 -41.8737 28.5347 -13.3058 25.7927 10.2728 -21.0585 ENERGY: 885300 2892.0090 12445.0508 6628.1398 258.4026 -121221.5537 1615.1608 0.0000 0.0000 32046.9717 -65335.8191 312.0686 -65114.6274 -65107.5823 311.3682 59.1127 77.3306 459399.4019 21.0886 21.8436 PRESSURE: 885350 150.979 -216.75 254.877 -216.75 15.5264 15.1161 254.877 15.1161 73.0086 GPRESSURE: 885350 95.0438 -196.795 227.745 -96.166 -18.6858 110.023 275.307 154.378 238.571 PRESSAVG: 885350 24.5726 -20.1634 85.761 -20.1634 156.868 -5.80277 85.761 -5.80277 -61.327 GPRESSAVG: 885350 23.6665 -9.4304 91.1242 -14.9177 148.691 -14.445 97.3361 -9.51833 -58.7245 ENERGY: 885350 2851.3048 12515.1035 6623.8007 257.3373 -121261.9243 1660.9269 0.0000 0.0000 31952.0593 -65401.3917 311.1444 -65179.6732 -65175.8244 310.2669 79.8381 104.9765 459586.2739 40.0379 37.8776 PRESSURE: 885400 -135.841 65.5674 13.9964 65.5674 19.2178 -174.298 13.9964 -174.298 555.905 GPRESSURE: 885400 0.958732 -84.3726 -107.406 160.849 70.6655 -224.184 -29.085 -184.985 466.071 PRESSAVG: 885400 -138.976 51.6318 -57.4122 51.6318 -55.1685 41.2681 -57.4122 41.2681 -46.976 GPRESSAVG: 885400 -145.319 39.9575 -58.267 51.5644 -48.4203 53.3094 -58.1018 42.9725 -56.3893 ENERGY: 885400 2861.3049 12451.9971 6566.9956 247.0156 -120832.3949 1335.8191 0.0000 0.0000 31848.7829 -65520.4796 310.1387 -65297.3547 -65301.7591 309.7490 146.4273 179.2317 459352.0844 -80.3735 -83.3760 PRESSURE: 885450 675.79 189.91 -460.165 189.91 140.31 -78.9248 -460.165 -78.9248 -60.6672 GPRESSURE: 885450 641.531 363.522 -514.97 125.515 207.787 -58.4097 -504.168 52.3936 -46.1723 PRESSAVG: 885450 119.658 76.4923 -101.952 76.4923 107.515 30.6042 -101.952 30.6042 73.2601 GPRESSAVG: 885450 122.099 84.1038 -104.277 74.9349 100.75 16.3306 -93.0629 35.2048 73.2262 ENERGY: 885450 2835.5949 12527.0914 6577.1402 263.6885 -120687.0472 1328.0482 0.0000 0.0000 31617.2369 -65538.2472 307.8839 -65315.4547 -65320.5606 309.0170 251.8110 267.7154 460176.1492 100.1446 98.6917 PRESSURE: 885500 -119.842 -163.985 435.542 -163.985 208.473 -103.681 435.542 -103.681 1.92467 GPRESSURE: 885500 -101.568 -120.823 480.364 -172.797 152.162 -217.168 385.62 -8.35876 53.8207 PRESSAVG: 885500 33.6264 -9.13585 42.759 -9.13585 -50.475 -48.5746 42.759 -48.5746 -86.0817 GPRESSAVG: 885500 27.0244 -7.84069 39.1884 -15.4166 -47.5241 -44.9317 37.3745 -54.8278 -84.2416 TIMING: 885500 CPU: 3851.21, 0.0288928/step Wall: 3851.21, 0.0288928/step, 0.935003 hours remaining, 81738 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 885500 2869.3148 12485.3654 6527.5814 247.4599 -120977.2994 1502.7832 0.0000 0.0000 31651.3070 -65693.4878 308.2157 -65473.7433 -65466.3001 308.4079 30.1853 34.8049 459519.4099 -34.3101 -34.9137 PRESSURE: 885550 -304.169 124.229 280.769 124.229 -121.07 -164.767 280.769 -164.767 153.145 GPRESSURE: 885550 -81.0491 279.602 215.816 10.622 -61.9216 -313.167 227.321 -119.244 -36.0543 PRESSAVG: 885550 -30.4001 14.595 -80.1994 14.595 -4.25933 -98.804 -80.1994 -98.804 39.9157 GPRESSAVG: 885550 -24.5172 8.29577 -71.1938 20.7352 -7.22388 -95.7557 -86.6087 -92.3093 33.9035 ENERGY: 885550 2817.6497 12396.1424 6533.7470 268.4413 -120635.2599 1180.6045 0.0000 0.0000 31772.1979 -65666.4771 309.3929 -65446.9289 -65443.5652 308.4188 -90.6982 -59.6750 460354.2817 1.7521 0.7208 PRESSURE: 885600 -231.42 177.616 -43.5971 177.616 303.118 -225.6 -43.5971 -225.6 -405.55 GPRESSURE: 885600 -363.612 217.712 -5.90898 226.952 312.865 -68.9022 -65.2456 -137.112 -273.288 PRESSAVG: 885600 50.2246 -87.9632 38.2288 -87.9632 67.4375 47.3443 38.2288 47.3443 6.53628 GPRESSAVG: 885600 49.4557 -85.3829 37.9345 -88.3302 71.6258 46.4982 41.4413 40.4209 3.81409 ENERGY: 885600 2912.2229 12514.0173 6563.6365 264.8020 -121438.0745 1730.0231 0.0000 0.0000 31711.8174 -65741.5552 308.8049 -65518.5043 -65524.5454 309.3168 -111.2837 -108.0115 459641.2155 41.3995 41.6319 PRESSURE: 885650 -125.968 53.6207 -23.1113 53.6207 -279.714 -39.4172 -23.1113 -39.4172 219.249 GPRESSURE: 885650 2.1621 14.4747 -64.996 0.501539 -304.742 57.3927 -8.97236 -49.4119 187.276 PRESSAVG: 885650 -6.47889 -122.935 132.453 -122.935 3.48151 121.393 132.453 121.393 47.237 GPRESSAVG: 885650 -7.40767 -130.47 134.309 -132.634 3.45044 115.484 120.074 125.636 47.3688 ENERGY: 885650 2846.6032 12293.3126 6578.6634 267.8510 -120724.4055 1231.4666 0.0000 0.0000 31610.9816 -65895.5272 307.8230 -65675.5849 -65674.2905 309.0872 -62.1443 -38.4348 460212.1053 14.7465 14.4705 PRESSURE: 885700 -497.874 -75.7017 103.784 -75.7017 152.768 -193.733 103.784 -193.733 -254.707 GPRESSURE: 885700 -364.408 -37.3892 118.557 -97.4877 170.857 -112.372 64.6082 -182.53 -272.379 PRESSAVG: 885700 -230.608 -20.118 1.02683 -20.118 -180.241 85.9874 1.02683 85.9874 -71.3427 GPRESSAVG: 885700 -220.7 -12.2126 -12.9864 -30.1329 -187.095 86.8429 17.2129 86.9235 -76.0844 ENERGY: 885700 2835.7844 12421.3703 6508.0687 263.9006 -120705.8682 1210.3863 0.0000 0.0000 31726.0800 -65740.2779 308.9438 -65518.7802 -65524.5004 307.5085 -199.9376 -155.3100 459947.1715 -160.7305 -161.2932 PRESSURE: 885750 649.693 -346.628 -44.0555 -346.628 233.628 140.333 -44.0555 140.333 179.266 GPRESSURE: 885750 654.349 -205.926 60.1472 -243.317 424.874 64.0375 -35.6179 148.418 69.8632 PRESSAVG: 885750 4.66711 -121.417 -134.983 -121.417 -77.8462 -13.6592 -134.983 -13.6592 67.3167 GPRESSAVG: 885750 2.35917 -126.416 -118.963 -102.275 -70.8371 -7.48099 -146.559 -8.14299 64.8736 ENERGY: 885750 2844.7035 12316.5556 6549.6840 250.3625 -121220.3878 1638.8074 0.0000 0.0000 31867.8526 -65752.4223 310.3244 -65531.4403 -65532.7126 309.5783 354.1954 383.0287 460186.4180 -1.9541 -1.2014 PRESSURE: 885800 -442.032 -97.4108 -42.8974 -97.4108 84.5472 65.2387 -42.8974 65.2387 12.4087 GPRESSURE: 885800 -434.186 -225.979 -13.2072 -199.746 87.6308 85.0098 -185.967 47.284 113.205 PRESSAVG: 885800 -34.824 -5.58884 54.0386 -5.58884 -93.8677 102.268 54.0386 102.268 69.1641 GPRESSAVG: 885800 -40.7965 -17.5816 48.4376 -2.96926 -91.1461 100.25 47.9478 94.8483 76.597 ENERGY: 885800 2925.7689 12498.3266 6509.0766 248.7573 -121145.9759 1573.4488 0.0000 0.0000 31656.2740 -65734.3238 308.2641 -65514.2389 -65512.8230 309.2572 -115.0255 -77.7834 460687.3146 -19.8425 -18.4485 PRESSURE: 885850 233.323 158.895 152.346 158.895 -149.744 178.355 152.346 178.355 57.299 GPRESSURE: 885850 134.643 255.704 160.232 41.0803 -97.7732 159.527 154.109 317.161 216.892 PRESSAVG: 885850 -31.5503 -43.952 103.375 -43.952 -0.821316 -83.118 103.375 -83.118 -4.47467 GPRESSAVG: 885850 -29.7233 -35.0967 106.539 -51.0436 -7.81471 -73.4289 107.995 -80.2399 1.52289 ENERGY: 885850 2868.3243 12425.6081 6558.1386 262.8783 -121156.2587 1667.3645 0.0000 0.0000 31608.6828 -65765.2620 307.8006 -65544.6696 -65545.1963 309.4721 46.9594 84.5873 460559.6067 -12.2821 -12.0050 PRESSURE: 885900 92.3833 84.8979 194.153 84.8979 -337.666 -219.297 194.153 -219.297 40.9412 GPRESSURE: 885900 2.41035 230.572 173.797 93.7929 -225.369 -216.039 153.363 -243.117 104.261 PRESSAVG: 885900 -0.0145644 -50.0312 -0.316842 -50.0312 -132.878 5.47054 -0.316842 5.47054 90.5653 GPRESSAVG: 885900 -1.52239 -34.3359 5.2571 -51.8035 -128.534 2.16033 1.20938 1.55967 89.8943 ENERGY: 885900 2840.7570 12416.1504 6554.7600 263.7624 -121167.8552 1513.7481 0.0000 0.0000 31732.1447 -65846.5326 309.0029 -65626.5183 -65624.7140 308.7560 -68.1137 -39.5660 460862.8029 -14.1090 -13.3875 PRESSURE: 885950 -35.0211 -8.20865 -56.8347 -8.20865 -75.5803 19.2197 -56.8347 19.2197 179.265 GPRESSURE: 885950 -90.8907 -32.2228 -55.1179 -42.972 36.3868 68.1298 -151.284 -71.7212 234.002 PRESSAVG: 885950 -110.04 -57.5513 -4.18788 -57.5513 -125.745 -72.9076 -4.18788 -72.9076 81.6342 GPRESSAVG: 885950 -114.415 -72.7787 -9.1216 -52.8775 -123.815 -78.9728 -11.2272 -64.8337 83.2362 ENERGY: 885950 2904.2502 12396.5242 6568.3073 275.4928 -121056.1577 1355.3182 0.0000 0.0000 31627.0182 -65929.2467 307.9792 -65706.7885 -65713.4601 308.2061 22.8877 59.8328 460525.7160 -51.3837 -51.6645 WRITING COORDINATES TO DCD FILE AT STEP 886000 WRITING COORDINATES TO RESTART FILE AT STEP 886000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 886000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 886000 -464.99 212.37 -20.3953 212.37 -624.953 123.484 -20.3953 123.484 -222.141 GPRESSURE: 886000 -464.872 280.859 120.168 174.936 -653.789 68.1917 15.0714 266.712 -146.582 PRESSAVG: 886000 -282.162 52.6912 11.0692 52.6912 -253.458 44.387 11.0692 44.387 -115.224 GPRESSAVG: 886000 -269.485 50.6461 18.4266 54.8893 -260.288 48.6901 24.4957 47.335 -113.968 TIMING: 886000 CPU: 3865.64, 0.028856/step Wall: 3865.64, 0.0288559/step, 0.929803 hours remaining, 81883 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 886000 2910.6930 12252.5659 6574.2652 276.5231 -121057.8912 1430.0774 0.0000 0.0000 31677.6320 -65936.1346 308.4720 -65711.5977 -65725.0755 308.0051 -437.3613 -421.7476 460428.7581 -216.9480 -214.5802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 886000 PRESSURE: 886050 147.432 -210.437 -68.6421 -210.437 -83.1608 266.012 -68.6421 266.012 -91.8949 GPRESSURE: 886050 11.2065 -124.735 -53.8301 -194.124 -26.4235 214.987 -153.777 323.412 22.4115 PRESSAVG: 886050 -27.0542 75.0811 -90.567 75.0811 -70.1281 107.805 -90.567 107.805 -31.6234 GPRESSAVG: 886050 -34.6485 87.0462 -94.5709 75.8709 -74.0388 113.538 -85.6834 105.71 -28.3247 ENERGY: 886050 2840.2076 12368.6573 6574.6270 273.4948 -120829.7199 1158.3187 0.0000 0.0000 31728.3577 -65886.0567 308.9660 -65661.9322 -65675.2976 308.8338 -9.2078 2.3981 460145.6705 -42.9352 -45.6707 PRESSURE: 886100 34.002 83.057 351.142 83.057 -310.171 451.588 351.142 451.588 308.084 GPRESSURE: 886100 61.7014 -101.523 276.485 -45.232 -220.689 550.851 287.027 156.701 273.419 PRESSAVG: 886100 25.5576 -59.2703 105.217 -59.2703 -244.369 124.281 105.217 124.281 -63.6005 GPRESSAVG: 886100 27.8189 -70.2004 108.798 -68.6716 -237.995 123.027 94.7242 122.113 -68.3016 ENERGY: 886100 2923.3415 12346.0489 6623.7119 267.1599 -121214.8123 1410.2740 0.0000 0.0000 31713.2121 -65931.0641 308.8185 -65708.6126 -65714.1126 308.8022 10.6383 38.1438 459515.7834 -94.1374 -92.8260 PRESSURE: 886150 356.523 23.8 -164.865 23.8 -21.0768 -105.146 -164.865 -105.146 -152.882 GPRESSURE: 886150 304.926 104.308 -88.8157 127.391 94.0992 113.577 -119.393 -28.5727 -138.818 PRESSAVG: 886150 -30.3737 42.438 69.2133 42.438 -21.5076 187.206 69.2133 187.206 -27.9051 GPRESSAVG: 886150 -26.1767 35.3733 67.0372 48.9212 -23.9722 194.788 72.1515 184.571 -34.6264 ENERGY: 886150 2835.3278 12345.4323 6556.9528 258.0919 -121198.0517 1583.5105 0.0000 0.0000 31626.3215 -65992.4149 307.9724 -65772.9399 -65766.9055 308.9501 60.8548 86.7358 460685.6702 -26.5954 -28.2584 PRESSURE: 886200 -109.622 -113.151 114.84 -113.151 4.71988 -97.5341 114.84 -97.5341 58.3089 GPRESSURE: 886200 95.7563 -117.944 195.728 -44.478 -86.1054 48.1154 -36.0551 -182.225 -20.1403 PRESSAVG: 886200 -126.599 9.06664 -43.8504 9.06664 -148.398 -16.1942 -43.8504 -16.1942 -50.9528 GPRESSAVG: 886200 -126.689 14.1086 -40.8895 7.93535 -157.008 -16.2527 -49.6438 -3.59356 -52.2181 ENERGY: 886200 2877.4268 12449.9104 6531.2245 274.4301 -121422.4857 1597.4630 0.0000 0.0000 31784.3277 -65907.7034 309.5110 -65688.4443 -65684.0353 308.5476 -15.5311 -3.4965 460789.3582 -108.6499 -111.9716 PRESSURE: 886250 -533.285 -62.299 236.391 -62.299 -766.3 305.953 236.391 305.953 -557.951 GPRESSURE: 886250 -483.077 -79.3176 222.254 9.73493 -735.928 334.945 113.377 172.382 -582.13 PRESSAVG: 886250 -65.6197 -40.9886 55.5786 -40.9886 -73.7807 -6.57995 55.5786 -6.57995 -53.6183 GPRESSAVG: 886250 -66.577 -47.1546 49.3645 -35.5052 -69.1454 -13.5026 50.8946 -12.4296 -55.6156 ENERGY: 886250 2967.5820 12433.2346 6536.1109 266.6282 -121093.9646 1441.5268 0.0000 0.0000 31632.5170 -65816.3651 308.0327 -65593.2489 -65604.1329 309.2267 -619.1788 -600.3783 461857.4933 -64.3396 -63.7793 PRESSURE: 886300 -200.934 -175.113 -126.079 -175.113 123.549 261.044 -126.079 261.044 445.772 GPRESSURE: 886300 -153.83 -156.526 -189.653 -49.267 161.654 264.077 -129.659 265.646 377.562 PRESSAVG: 886300 -259.793 -7.47115 63.0015 -7.47115 -154.725 104.361 63.0015 104.361 -5.88625 GPRESSAVG: 886300 -257.337 -2.35882 66.6702 -1.97272 -152.853 113.134 67.7095 99.1366 -7.43072 ENERGY: 886300 2842.7278 12546.7691 6569.3146 271.9029 -121051.9333 1260.9366 0.0000 0.0000 31809.9017 -65750.3805 309.7601 -65528.5395 -65533.2723 309.0221 122.7952 128.4622 460278.0736 -140.1348 -139.2069 PRESSURE: 886350 -8.59619 120.071 -24.2322 120.071 -377.602 148.081 -24.2322 148.081 -136.903 GPRESSURE: 886350 20.224 149.626 -5.87537 80.3913 -339.255 84.1614 -189.667 94.6062 -158.153 PRESSAVG: 886350 -53.1359 136.184 -56.5264 136.184 -86.5959 16.3329 -56.5264 16.3329 142.3 GPRESSAVG: 886350 -55.7227 136.223 -51.4622 120.541 -87.6702 5.34976 -61.4381 16.3078 144.334 ENERGY: 886350 2928.3196 12416.1472 6558.3289 256.1304 -121166.2933 1475.1042 0.0000 0.0000 31781.9539 -65750.3092 309.4879 -65527.2644 -65531.3071 309.4362 -174.3669 -159.0614 459639.0948 0.8560 0.3136 PRESSURE: 886400 -155.848 -47.3689 165.317 -47.3689 -335.001 7.60292 165.317 7.60292 -662.677 GPRESSURE: 886400 -109.447 32.973 252.488 -29.6274 -334.124 57.3848 0.583531 18.0081 -637.958 PRESSAVG: 886400 -20.3558 -60.469 -10.7357 -60.469 7.49678 7.39096 -10.7357 7.39096 24.6825 GPRESSAVG: 886400 -16.3748 -61.3877 -9.2302 -52.5123 2.67157 0.226032 -11.6444 17.9623 25.2945 ENERGY: 886400 2921.3419 12438.4809 6550.3315 243.7080 -121033.2085 1517.1401 0.0000 0.0000 31697.4359 -65664.7702 308.6649 -65443.6407 -65439.7962 309.9230 -384.5086 -360.5098 460174.0094 3.9412 3.8638 PRESSURE: 886450 -680.132 42.2383 83.6995 42.2383 -80.662 -138.764 83.6995 -138.764 121.157 GPRESSURE: 886450 -612.922 82.7291 82.6501 175.255 -31.8174 -82.1533 -111.896 -183.315 81.7212 PRESSAVG: 886450 -266.792 17.3548 46.1837 17.3548 -213.486 55.9661 46.1837 55.9661 -77.3933 GPRESSAVG: 886450 -266.947 17.3214 27.0484 23.479 -216.773 48.8969 57.2406 55.4882 -70.0614 ENERGY: 886450 2805.2555 12375.4246 6588.2759 242.5020 -120818.8846 1288.6800 0.0000 0.0000 31729.0609 -65789.6857 308.9728 -65566.8853 -65570.4545 309.1651 -213.2121 -187.6727 460105.2945 -185.8902 -184.5938 PRESSURE: 886500 -134.083 -116.821 -40.0293 -116.821 4.14352 66.3292 -40.0293 66.3292 457.46 GPRESSURE: 886500 -169.171 -25.1993 11.8878 -20.198 41.9525 -61.6936 -39.1598 172.494 492.819 PRESSAVG: 886500 -326.651 -77.6003 -19.9027 -77.6003 -100.017 35.8568 -19.9027 35.8568 7.89032 GPRESSAVG: 886500 -327.59 -66.2924 -12.2266 -77.7466 -97.644 48.0743 -19.7028 24.9126 2.25786 TIMING: 886500 CPU: 3880.04, 0.0288025/step Wall: 3880.04, 0.0288025/step, 0.92408 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: 886500 2845.0923 12362.6216 6547.1552 266.8809 -120805.2911 1331.0251 0.0000 0.0000 31783.1060 -65669.4101 309.4991 -65448.0810 -65449.7914 308.3552 109.1734 121.8670 459088.0184 -139.5925 -140.9919 PRESSURE: 886550 246.162 -370.172 178.488 -370.172 150.21 288.856 178.488 288.856 312.025 GPRESSURE: 886550 271.537 -348.91 40.8992 -276.426 131.309 55.4783 275.875 171.086 409.059 PRESSAVG: 886550 -194.769 21.6152 248.35 21.6152 -142.725 16.0377 248.35 16.0377 -19.5424 GPRESSAVG: 886550 -192.84 15.5381 256.499 16.9464 -143.121 4.87483 233.185 12.3337 -19.6379 ENERGY: 886550 2844.5092 12510.8662 6556.5740 262.9692 -121061.7938 1488.2892 0.0000 0.0000 31731.7407 -65666.8452 308.9989 -65439.6623 -65462.6827 308.7698 236.1323 270.6349 458766.9465 -119.0122 -118.5329 PRESSURE: 886600 67.8934 5.88096 -117.685 5.88096 -330.528 87.0818 -117.685 87.0818 161.958 GPRESSURE: 886600 110.818 -73.9902 -168.579 -89.2347 -403.658 36.9035 -77.148 61.193 214.337 PRESSAVG: 886600 112.355 -30.499 67.0362 -30.499 9.77698 40.9077 67.0362 40.9077 78.1272 GPRESSAVG: 886600 111.377 -36.1657 65.7762 -24.6428 10.37 43.4563 68.7788 44.5201 86.413 ENERGY: 886600 2930.4067 12467.6718 6566.9221 272.0338 -121173.5180 1419.2677 0.0000 0.0000 31785.0300 -65732.1858 309.5179 -65510.7940 -65510.0296 309.3002 -33.5591 -26.1676 459089.2631 66.7532 69.3867 PRESSURE: 886650 -159.336 69.4309 316.867 69.4309 -49.0235 89.9017 316.867 89.9017 -30.6046 GPRESSURE: 886650 -173.537 24.5499 260.002 30.6234 42.5716 -42.0651 182.198 227.452 -87.6422 PRESSAVG: 886650 -173.333 35.6683 30.9323 35.6683 -121.347 18.1084 30.9323 18.1084 -15.0278 GPRESSAVG: 886650 -180.067 36.4683 25.6621 33.0063 -121.308 19.9463 39.9293 17.7043 -17.7446 ENERGY: 886650 2940.8955 12315.6055 6571.7366 273.3723 -120975.5524 1435.3761 0.0000 0.0000 31764.6322 -65673.9342 309.3192 -65453.0211 -65452.1712 309.2114 -79.6547 -72.8690 459705.1897 -103.2359 -106.3733 PRESSURE: 886700 -313.552 196.385 271.29 196.385 -426.635 -64.4789 271.29 -64.4789 377.13 GPRESSURE: 886700 -340.413 116.193 278.386 98.802 -331.85 -138.412 199.927 -108.318 381.272 PRESSAVG: 886700 -196.32 -91.5285 85.267 -91.5285 -166.739 -97.0131 85.267 -97.0131 13.4632 GPRESSAVG: 886700 -202.015 -92.1582 93.2132 -91.456 -166.352 -96.2746 84.1447 -92.8478 21.024 ENERGY: 886700 2877.7669 12371.1214 6573.6232 293.0231 -120834.5527 1081.9174 0.0000 0.0000 31916.3101 -65720.7906 310.7963 -65500.8093 -65496.0148 309.0866 -121.0191 -96.9969 459280.3682 -116.5320 -115.7810 PRESSURE: 886750 101.599 -141.976 306.029 -141.976 254.205 -144.776 306.029 -144.776 171.754 GPRESSURE: 886750 94.1107 -56.5062 266.457 -196.539 170.706 -95.7415 271.781 -57.195 318.016 PRESSAVG: 886750 -110.339 118.074 69.452 118.074 -296.01 -17.46 69.452 -17.46 -27.2118 GPRESSAVG: 886750 -106.757 122.933 76.7821 116.706 -287.979 -18.6709 56.1348 -10.8303 -37.2109 ENERGY: 886750 2852.3909 12436.4294 6568.4206 242.3901 -121166.0906 1467.9604 0.0000 0.0000 31758.0755 -65840.4237 309.2554 -65617.4955 -65628.2519 309.3087 175.8530 194.2774 459937.5535 -144.5201 -143.9824 PRESSURE: 886800 -133.775 -42.626 14.0675 -42.626 212.693 270.651 14.0675 270.651 -579.57 GPRESSURE: 886800 -106.382 -69.4642 36.6192 -12.4464 324.52 166.167 -56.1172 158.324 -580.629 PRESSAVG: 886800 -23.3673 -25.0832 44.8068 -25.0832 2.82129 73.8582 44.8068 73.8582 23.4332 GPRESSAVG: 886800 -14.5007 -26.4206 35.4838 -26.3193 -16.0504 75.8031 51.9754 56.7221 34.9939 ENERGY: 886800 2864.7720 12367.2953 6520.7812 253.4122 -121203.4912 1391.0929 0.0000 0.0000 31868.3514 -65937.7862 310.3292 -65717.9493 -65714.1840 309.1356 -166.8840 -120.8303 459846.5741 0.9624 1.4809 PRESSURE: 886850 -441.078 249.294 147.392 249.294 -344.272 162.1 147.392 162.1 -257.766 GPRESSURE: 886850 -400.737 129.306 154.336 108.698 -309.308 202.891 91.3832 55.7098 -238.45 PRESSAVG: 886850 -95.1767 92.7771 36.5383 92.7771 -107.139 -15.9401 36.5383 -15.9401 -92.4414 GPRESSAVG: 886850 -101.907 81.3465 41.7877 84.7975 -87.7981 -17.7486 46.2761 -14.0392 -98.6874 ENERGY: 886850 2845.8430 12430.7584 6558.7286 266.5028 -121209.1392 1435.2451 0.0000 0.0000 31699.5262 -65972.5351 308.6852 -65751.5673 -65750.9618 308.7291 -347.7053 -316.1650 459696.2903 -98.2525 -96.1309 PRESSURE: 886900 -376.015 284.757 -453.935 284.757 -10.2814 -335.795 -453.935 -335.795 38.4768 GPRESSURE: 886900 -279.232 365.311 -536.286 194.341 -38.0329 -249.944 -202.115 -255.618 55.7432 PRESSAVG: 886900 -183.826 70.1311 97.1574 70.1311 -141.949 -14.7502 97.1574 -14.7502 -86.5343 GPRESSAVG: 886900 -172.524 88.5829 95.9794 65.2272 -156.302 -12.87 85.5371 -12.3717 -84.5112 ENERGY: 886900 2869.2003 12359.2642 6499.3843 280.8350 -120917.9067 1174.4841 0.0000 0.0000 31767.8216 -65966.9172 309.3503 -65748.7443 -65739.4838 308.2881 -115.9400 -87.1738 460096.9661 -137.4365 -137.7792 PRESSURE: 886950 -196.187 -21.3289 207.563 -21.3289 -169.8 -12.1201 207.563 -12.1201 296.95 GPRESSURE: 886950 -209.056 -69.1817 113.022 113.44 -48.5877 -16.1703 147.572 -134.904 233.973 PRESSAVG: 886950 -131.128 49.0825 -29.5127 49.0825 -115.291 109.953 -29.5127 109.953 -57.3943 GPRESSAVG: 886950 -139.961 45.206 -30.0194 42.7711 -106.487 99.2334 -23.0864 116.794 -60.9092 ENERGY: 886950 2905.3930 12419.9632 6558.1632 252.0950 -121063.5480 1361.0103 0.0000 0.0000 31671.8174 -65895.1059 308.4154 -65675.7978 -65668.1021 308.9058 -23.0123 -7.8902 459497.3834 -101.2709 -102.4523 PRESSURE: 887000 -240.395 62.9634 306.662 62.9634 -256.574 5.57734 306.662 5.57734 -145.071 GPRESSURE: 887000 -261.065 115.509 301.505 27.9204 -200.687 -79.4608 195.394 -62.716 -128.198 PRESSAVG: 887000 -142.989 -26.552 21.8362 -26.552 -49.3376 199.64 21.8362 199.64 36.5167 GPRESSAVG: 887000 -142.292 -28.1659 15.1626 -17.2321 -50.9179 199.785 16.0735 202.803 35.038 TIMING: 887000 CPU: 3894.51, 0.0289449/step Wall: 3894.51, 0.0289449/step, 0.924629 hours remaining, 81860 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 887000 2857.4552 12409.4655 6540.8144 267.3544 -121019.9088 1494.9274 0.0000 0.0000 31528.9970 -65920.8950 307.0247 -65697.1117 -65703.1085 307.9551 -214.0134 -196.6499 459800.8721 -51.9365 -52.7240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 887000 WRITING COORDINATES TO DCD FILE AT STEP 887000 WRITING COORDINATES TO RESTART FILE AT STEP 887000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 887000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 887050 -426.9 -147.249 110.367 -147.249 -142.498 229.696 110.367 229.696 140.481 GPRESSURE: 887050 -393.831 -186.558 166.154 -169.074 -104.985 230.06 157.543 320.477 158.924 PRESSAVG: 887050 -273.41 55.5946 50.1153 55.5946 -181.907 140.909 50.1153 140.909 -31.3491 GPRESSAVG: 887050 -271.402 49.587 56.4829 61.4974 -181.715 136.142 54.7453 131.753 -35.1821 ENERGY: 887050 2902.6307 12496.4955 6533.4172 269.7026 -121110.2848 1330.1794 0.0000 0.0000 31759.1017 -65818.7578 309.2654 -65597.9988 -65591.1857 309.0053 -142.9723 -113.2973 459508.4537 -162.2221 -162.7664 PRESSURE: 887100 84.9699 185.959 -127.54 185.959 -237.51 280.521 -127.54 280.521 -193.623 GPRESSURE: 887100 -4.89306 258.379 -15.141 76.6343 -239.794 419.414 -193.798 290.473 -25.0903 PRESSAVG: 887100 -110.61 -144.695 43.4536 -144.695 -105.028 143.912 43.4536 143.912 -28.1948 GPRESSAVG: 887100 -106.664 -147.497 44.6534 -135.026 -103.11 150.468 38.7782 150.324 -31.029 ENERGY: 887100 2848.7244 12492.9219 6566.1645 250.0752 -121293.9259 1347.3170 0.0000 0.0000 31998.8139 -65789.9089 311.5997 -65565.7872 -65567.9487 308.9070 -115.3876 -89.9257 458850.1193 -81.2776 -80.2678 PRESSURE: 887150 -250.464 200.615 124.662 200.615 -279.907 230.668 124.662 230.668 -74.8792 GPRESSURE: 887150 -312.94 56.7071 145.685 246.846 -309.539 232.367 143.898 144.54 63.7932 PRESSAVG: 887150 25.4303 -12.9202 -63.0441 -12.9202 -75.4017 16.4447 -63.0441 16.4447 30.3189 GPRESSAVG: 887150 21.3902 -18.0481 -68.6078 -14.554 -74.1652 6.20112 -72.3354 8.46946 39.1945 ENERGY: 887150 2876.0494 12542.8717 6639.8846 261.7797 -120890.1739 1185.1379 0.0000 0.0000 31764.9146 -65619.5360 309.3220 -65389.8051 -65416.4384 310.3195 -201.7503 -186.2284 459546.9018 -6.5508 -4.5268 PRESSURE: 887200 -464.407 58.5645 149.72 58.5645 -211.273 134.492 149.72 134.492 -147.446 GPRESSURE: 887200 -319.851 105.335 235.808 43.6582 -303.005 256.162 165.903 108.265 -76.6936 PRESSAVG: 887200 -267.336 25.7046 65.5101 25.7046 -22.2619 -58.3105 65.5101 -58.3105 -4.5417 GPRESSAVG: 887200 -258.675 37.0882 67.6256 21.9079 -28.1015 -50.8616 83.6156 -51.4645 -10.1575 ENERGY: 887200 2939.7978 12501.1412 6541.4473 257.8894 -120970.2760 1334.2185 0.0000 0.0000 31830.1661 -65565.6158 309.9574 -65344.4298 -65338.2481 309.3271 -274.3755 -233.1831 459406.0646 -98.0467 -98.9780 PRESSURE: 887250 11.3816 27.2927 101.318 27.2927 -88.2811 322.162 101.318 322.162 -270.093 GPRESSURE: 887250 -67.8095 -9.91565 167.323 58.8358 -7.56324 332.035 51.6798 273.639 -228.947 PRESSAVG: 887250 -120.09 37.4232 58.6427 37.4232 -44.819 44.2032 58.6427 44.2032 -3.2977 GPRESSAVG: 887250 -123.13 31.1613 52.3388 37.6676 -45.5224 31.6407 49.9466 43.1645 2.35334 ENERGY: 887250 2862.2539 12602.5121 6546.9868 240.1545 -121407.8692 1641.7814 0.0000 0.0000 31803.4360 -65710.7443 309.6971 -65489.1547 -65483.7826 309.9788 -115.6641 -101.4400 459137.0549 -56.0689 -55.4330 PRESSURE: 887300 -370.409 226.371 344.741 226.371 -227.02 468.313 344.741 468.313 -74.2601 GPRESSURE: 887300 -464.716 154.287 322.792 280.817 -96.2062 538.259 322.637 296.721 -19.4214 PRESSAVG: 887300 68.0831 -41.0898 -54.2217 -41.0898 39.1052 83.5074 -54.2217 83.5074 40.4461 GPRESSAVG: 887300 62.9597 -40.8254 -48.5523 -34.5084 53.4596 83.1555 -60.0151 80.5818 36.9718 ENERGY: 887300 2779.6497 12411.9208 6600.7046 269.5186 -121188.3658 1607.4468 0.0000 0.0000 31724.3142 -65794.8111 308.9266 -65570.2918 -65580.0307 309.9199 -223.8963 -193.4477 459132.3714 49.2115 51.1304 PRESSURE: 887350 -105.736 -50.9351 67.1581 -50.9351 554.848 -88.5295 67.1581 -88.5295 281.199 GPRESSURE: 887350 -14.2053 -166.185 112.711 64.7745 499.054 -40.3763 58.2601 -117.81 312.028 PRESSAVG: 887350 -115.727 128.805 52.6892 128.805 6.69465 34.0426 52.6892 34.0426 62.4416 GPRESSAVG: 887350 -110.588 133.385 47.9849 118.043 -1.08503 52.0961 63.947 43.4981 59.8703 ENERGY: 887350 2895.9150 12277.4390 6533.1190 260.4355 -121003.3576 1586.8273 0.0000 0.0000 31571.3913 -65878.2304 307.4375 -65654.7633 -65661.6938 308.7825 243.4370 265.6254 458937.5192 -15.5303 -17.2675 PRESSURE: 887400 -186.657 -154.357 -229.927 -154.357 12.6912 -289.307 -229.927 -289.307 -289.353 GPRESSURE: 887400 -98.0497 -121.786 -177.093 -195.414 16.1036 -360.529 -123.094 -345.524 -348.009 PRESSAVG: 887400 -122.163 11.6253 34.8973 11.6253 121.689 42.102 34.8973 42.102 16.4404 GPRESSAVG: 887400 -120.503 -0.759016 40.6179 12.3256 123.914 32.7022 31.9091 37.5484 16.1229 ENERGY: 887400 2902.7882 12552.8134 6548.7112 260.4388 -121161.3932 1432.2014 0.0000 0.0000 31633.5412 -65830.8991 308.0427 -65606.6721 -65616.6686 308.3235 -154.4393 -143.3184 459545.7221 5.3223 6.5113 PRESSURE: 887450 -374.536 191.69 202.687 191.69 -476.113 -243.118 202.687 -243.118 -495.415 GPRESSURE: 887450 -362.432 243.598 171.643 203.519 -381.062 -351.028 138.619 -112.187 -546.232 PRESSAVG: 887450 -58.4872 -0.0722042 128.834 -0.0722042 75.2021 -52.4148 128.834 -52.4148 2.08931 GPRESSAVG: 887450 -59.9393 5.61369 127.357 -8.36901 80.3233 -39.5618 124.94 -43.2266 1.27584 ENERGY: 887450 2975.3999 12478.0086 6560.2825 275.4660 -121347.5282 1561.8073 0.0000 0.0000 31780.4925 -65716.0715 309.4737 -65493.0976 -65495.3335 309.3891 -448.6884 -429.9089 458562.8312 6.2681 7.2200 PRESSURE: 887500 -177.792 -42.1627 -91.2533 -42.1627 -211.245 -51.6233 -91.2533 -51.6233 -159.018 GPRESSURE: 887500 -197.756 -48.9106 -85.39 -54.2737 -169.023 -87.6632 -69.5352 -111.049 -109.794 PRESSAVG: 887500 -51.6405 25.7933 -42.0304 25.7933 22.8522 38.0103 -42.0304 38.0103 -3.63621 GPRESSAVG: 887500 -51.9448 31.8235 -48.4594 31.2419 18.861 38.0955 -31.1734 40.1979 0.680394 TIMING: 887500 CPU: 3909.1, 0.0291659/step Wall: 3909.1, 0.0291659/step, 0.927638 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: 887500 2870.6678 12474.1570 6502.0551 245.3381 -121144.9000 1232.0409 0.0000 0.0000 32106.3289 -65714.3123 312.6466 -65492.6887 -65486.3342 310.4840 -182.6848 -158.8578 457855.5981 -10.8081 -10.8011 PRESSURE: 887550 446.832 -86.5986 160.084 -86.5986 -321.039 354.295 160.084 354.295 88.9326 GPRESSURE: 887550 464.264 -95.7216 115.522 -104.648 -301.884 338.066 270.884 276.62 140.768 PRESSAVG: 887550 132.529 38.4864 -35.8567 38.4864 -22.6722 -54.6881 -35.8567 -54.6881 -9.4817 GPRESSAVG: 887550 130.867 36.2214 -28.3172 36.3671 -17.8611 -53.531 -38.124 -45.9024 -10.7171 ENERGY: 887550 2894.1300 12361.8047 6532.5278 256.9037 -121019.0445 1481.4422 0.0000 0.0000 31816.5333 -65675.7029 309.8246 -65452.4615 -65459.7776 310.0057 71.5753 101.0491 458845.8109 33.4584 34.0963 PRESSURE: 887600 -161.963 -87.4752 -308.137 -87.4752 -194.956 194.416 -308.137 194.416 17.161 GPRESSURE: 887600 -165.559 -2.66321 -272.619 -143.309 -82.3117 289.362 -198.95 78.3863 12.8727 PRESSAVG: 887600 -137.068 -67.5966 -27.9358 -67.5966 -181.573 155.777 -27.9358 155.777 -22.1367 GPRESSAVG: 887600 -134.574 -66.649 -29.3118 -74.311 -182.804 150.794 -18.9787 150.499 -23.0601 ENERGY: 887600 2915.0303 12384.8588 6594.1249 250.2247 -121016.6268 1384.9403 0.0000 0.0000 32008.5041 -65478.9438 311.6940 -65260.1599 -65253.0799 310.2057 -113.2525 -78.3328 458925.2798 -113.5925 -113.4795 PRESSURE: 887650 -9.81312 -175.639 47.0042 -175.639 129.357 -241.57 47.0042 -241.57 -125.258 GPRESSURE: 887650 113.558 -249.252 -6.6182 -218.992 134.885 -172.823 126.434 -122.261 -201.79 PRESSAVG: 887650 -105.791 -80.5714 42.2973 -80.5714 -13.7884 2.7213 42.2973 2.7213 -69.3713 GPRESSAVG: 887650 -103.028 -78.1325 50.1521 -75.2628 -12.6223 4.24864 40.7683 -5.26911 -74.7221 ENERGY: 887650 2882.9637 12471.3848 6464.1178 271.8207 -120770.0393 1352.4114 0.0000 0.0000 31936.0377 -65391.3033 310.9884 -65174.6188 -65155.8309 310.6922 -1.9048 15.5511 459505.6727 -62.9835 -63.4574 PRESSURE: 887700 -62.8286 -342.575 184.182 -342.575 -126.143 134.297 184.182 134.297 119.537 GPRESSURE: 887700 -56.9968 -368.263 149.156 -333.397 -207.423 61.3417 138.5 27.9451 285.383 PRESSAVG: 887700 -41.9798 13.9537 106.38 13.9537 99.744 72.9725 106.38 72.9725 95.456 GPRESSAVG: 887700 -40.7041 13.661 96.3003 17.87 99.6909 72.469 102.609 81.1893 101.379 ENERGY: 887700 2925.7283 12612.1662 6492.0398 259.0409 -120940.1641 1368.3347 0.0000 0.0000 32057.8387 -65225.0156 312.1744 -65002.3113 -65005.6884 310.8510 -23.1450 6.9880 459238.3341 51.0734 53.4553 PRESSURE: 887750 -139.957 -321.501 156.172 -321.501 120.723 35.5284 156.172 35.5284 -5.06479 GPRESSURE: 887750 -41.414 -374.432 223.794 -435.058 75.7407 98.9763 164.044 130.62 49.3434 PRESSAVG: 887750 -87.6129 -53.6531 63.4292 -53.6531 -103.779 104.488 63.4292 104.488 -70.2541 GPRESSAVG: 887750 -94.5712 -53.1711 69.4079 -66.3416 -106.109 110.886 60.227 99.3924 -67.1931 ENERGY: 887750 2970.7616 12450.7894 6596.4633 274.1964 -120875.6388 1293.3058 0.0000 0.0000 31962.2296 -65327.8927 311.2434 -65107.4802 -65102.7889 311.1732 -8.0998 27.8900 459890.1346 -87.2152 -89.2912 PRESSURE: 887800 -100.823 -166.092 -229.908 -166.092 -104.138 200.994 -229.908 200.994 85.9831 GPRESSURE: 887800 -133.905 -154.264 -175.669 -144.66 -42.6371 291.022 -257.758 222.424 82.5944 PRESSAVG: 887800 -64.9731 -56.3208 82.3081 -56.3208 -174.049 72.1307 82.3081 72.1307 -88.9868 GPRESSAVG: 887800 -62.715 -51.3588 85.4523 -51.8059 -175.968 67.485 80.1891 68.5382 -91.504 ENERGY: 887800 2982.5168 12530.0877 6596.0534 258.5659 -120979.6120 1524.7132 0.0000 0.0000 31723.6880 -65363.9870 308.9205 -65140.5337 -65146.3599 311.6649 -39.6593 -31.3158 458585.6379 -109.3363 -110.0623 PRESSURE: 887850 -377.305 73.3026 223.339 73.3026 151.797 -201.149 223.339 -201.149 -94.4908 GPRESSURE: 887850 -221.114 20.9028 289.314 129.552 187.323 -298.129 23.8068 -267.763 -216.386 PRESSAVG: 887850 -67.7491 -144.275 -31.1836 -144.275 -72.6889 -39.1959 -31.1836 -39.1959 24.0378 GPRESSAVG: 887850 -60.107 -151.844 -39.6166 -138.706 -74.1123 -38.471 -31.9116 -32.7984 21.8327 ENERGY: 887850 2944.7916 12553.1512 6534.8673 266.8263 -120890.2374 1384.3750 0.0000 0.0000 31818.9666 -65387.2593 309.8483 -65170.2649 -65152.1730 311.4456 -106.6664 -83.3925 459378.0762 -38.8001 -37.4622 PRESSURE: 887900 492.285 64.2166 -365.445 64.2166 127.633 55.8857 -365.445 55.8857 867.117 GPRESSURE: 887900 553.545 -91.9631 -354.012 49.02 156.003 -81.3859 -245.359 -3.72636 868.911 PRESSAVG: 887900 175.544 -0.255065 85.8923 -0.255065 -70.0242 74.4002 85.8923 74.4002 52.0272 GPRESSAVG: 887900 176.219 -9.69972 86.9219 -3.26857 -69.8983 72.9044 92.0218 57.0885 50.284 ENERGY: 887900 2807.5920 12420.8597 6572.3582 272.2030 -121168.4693 1660.0971 0.0000 0.0000 32011.0432 -65424.3162 311.7187 -65207.3371 -65189.9117 310.7671 495.6782 526.1529 459119.4960 52.5156 52.2017 PRESSURE: 887950 -128.685 14.4469 19.7762 14.4469 191.719 137.489 19.7762 137.489 -513.934 GPRESSURE: 887950 -163.007 139.167 95.0234 -13.6611 199.029 132.303 -77.0965 88.8391 -455.144 PRESSAVG: 887950 177.809 13.9439 7.81001 13.9439 109.707 110.931 7.81001 110.931 3.56415 GPRESSAVG: 887950 175.051 24.0269 2.20389 11.5142 105.059 116.717 6.98705 112.715 8.03311 ENERGY: 887950 2863.0040 12373.6901 6560.2515 283.9700 -121065.5554 1535.2573 0.0000 0.0000 31980.5756 -65468.8068 311.4221 -65249.0902 -65244.0563 310.7432 -150.3003 -139.7072 459688.6205 97.0267 96.0476 PRESSURE: 888000 219.292 -3.80372 -265.492 -3.80372 98.2966 46.2994 -265.492 46.2994 283.847 GPRESSURE: 888000 313.542 42.2103 -170.065 -116.509 132.269 181.383 -286.168 30.1816 252.967 PRESSAVG: 888000 -4.95545 -13.6582 66.2247 -13.6582 -121.103 15.595 66.2247 15.595 -29.2718 GPRESSAVG: 888000 -14.6555 -22.8128 74.2546 -6.76314 -116.704 18.0559 66.0145 19.4018 -33.522 TIMING: 888000 CPU: 3923.54, 0.0288845/step Wall: 3923.54, 0.0288845/step, 0.914676 hours remaining, 81883 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 888000 2885.7218 12591.7255 6574.8241 304.0579 -121367.3205 1713.1025 0.0000 0.0000 31812.2427 -65485.6460 309.7829 -65259.4872 -65276.5720 311.1961 200.4785 232.9259 459919.4247 -51.7768 -54.9603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 888000 WRITING COORDINATES TO DCD FILE AT STEP 888000 WRITING COORDINATES TO RESTART FILE AT STEP 888000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 888000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 888050 100.171 -94.1167 -95.7713 -94.1167 -440.257 75.1988 -95.7713 75.1988 -426.408 GPRESSURE: 888050 19.9417 -41.688 -203.998 -259.284 -458.18 157.253 -119.339 -27.1558 -280.671 PRESSAVG: 888050 113.639 -1.73081 -90.3799 -1.73081 34.3874 -73.8877 -90.3799 -73.8877 -14.3319 GPRESSAVG: 888050 112.457 -0.745671 -90.4649 0.57522 33.8869 -72.0405 -72.4293 -74.9426 -13.316 ENERGY: 888050 2852.1502 12372.6324 6604.2198 250.2380 -120850.9433 1434.7860 0.0000 0.0000 31937.6039 -65399.3129 311.0036 -65181.1761 -65167.5191 310.3188 -255.4979 -239.6366 459865.8301 44.5648 44.3425 PRESSURE: 888100 47.5481 -215.181 5.66513 -215.181 -206.515 -5.3419 5.66513 -5.3419 380.974 GPRESSURE: 888100 145.051 -230.775 88.296 -110.9 -99.5975 96.5082 37.3387 105.552 278.36 PRESSAVG: 888100 -98.9553 -130.385 60.4226 -130.385 -161.612 140.688 60.4226 140.688 -110.43 GPRESSAVG: 888100 -96.2074 -126.153 62.9204 -132.768 -158.924 149.809 54.8159 148.6 -116.071 ENERGY: 888100 2808.5230 12523.1110 6607.3167 267.9851 -121041.5805 1508.2233 0.0000 0.0000 31991.6808 -65334.7406 311.5302 -65112.6059 -65110.6804 311.2411 74.0025 107.9379 459482.3284 -123.6660 -123.7341 PRESSURE: 888150 -15.103 25.6649 -2.43259 25.6649 -494.428 162.986 -2.43259 162.986 58.9986 GPRESSURE: 888150 -4.68675 108.282 -135.497 -10.8261 -488.553 217.878 -71.2006 39.1616 27.8755 PRESSAVG: 888150 -113.622 32.7625 -6.86734 32.7625 250.042 -9.04743 -6.86734 -9.04743 47.8598 GPRESSAVG: 888150 -120.216 40.6484 -6.48437 27.8457 254.451 -27.7206 -8.55116 -5.84506 47.2701 ENERGY: 888150 2925.8785 12570.9350 6543.9484 245.0149 -121175.6184 1375.5835 0.0000 0.0000 32169.7962 -65344.4620 313.2647 -65119.7947 -65126.3855 310.9777 -150.1775 -155.1214 459645.1935 61.4264 60.5015 PRESSURE: 888200 -119.522 -2.98082 211.168 -2.98082 -238.42 150.961 211.168 150.961 -669.446 GPRESSURE: 888200 -156.667 -211.982 274.75 -29.331 -238.794 219.226 60.8187 36.5753 -512.436 PRESSAVG: 888200 -149.858 -94.9645 112.078 -94.9645 -170.711 31.1896 112.078 31.1896 37.8962 GPRESSAVG: 888200 -147.548 -104.278 107.45 -85.2898 -175.205 36.6311 116.234 33.3556 36.4941 ENERGY: 888200 2868.9249 12530.2882 6550.5442 248.0617 -120865.1990 1305.4617 0.0000 0.0000 32000.0157 -65361.9027 311.6114 -65138.8787 -65140.4152 311.2062 -342.4626 -302.6321 459801.7143 -94.2242 -95.4199 PRESSURE: 888250 169.746 -2.48586 -89.7462 -2.48586 369.209 42.0108 -89.7462 42.0108 479.281 GPRESSURE: 888250 155.167 -25.1175 -48.5504 -133.905 470.608 34.6303 -144.842 -49.3236 476.375 PRESSAVG: 888250 -61.8419 11.7559 -41.835 11.7559 110.581 134.78 -41.835 134.78 -25.6284 GPRESSAVG: 888250 -79.4985 8.07667 -37.081 6.87448 103.979 139.404 -44.8159 126.273 -10.8902 ENERGY: 888250 2823.2928 12500.9455 6595.9199 252.5836 -120802.8425 1394.4749 0.0000 0.0000 31952.9669 -65282.6588 311.1532 -65060.7027 -65055.4957 310.7462 339.4120 367.3833 459277.4024 7.7035 4.5300 PRESSURE: 888300 435.57 60.5317 413.54 60.5317 327.286 172.989 413.54 172.989 2.05339 GPRESSURE: 888300 475.079 95.9118 442.503 1.82829 286.259 114.969 344.971 211.862 45.2422 PRESSAVG: 888300 76.6334 -41.6226 132.884 -41.6226 -124.183 70.0395 132.884 70.0395 54.1844 GPRESSAVG: 888300 83.9053 -33.1969 133.225 -50.0338 -130.422 60.9589 132 77.8206 52.4469 ENERGY: 888300 2824.7240 12543.9895 6608.9016 272.0550 -120985.1254 1507.1863 0.0000 0.0000 32002.1140 -65226.1551 311.6318 -65006.5777 -64995.3998 311.0618 254.9698 268.8600 458670.5416 2.2115 1.9767 PRESSURE: 888350 -83.9912 -80.4655 -41.3377 -80.4655 133.387 132.233 -41.3377 132.233 51.2399 GPRESSURE: 888350 -57.4523 16.7181 -11.44 -1.38094 184.519 140.109 -67.5312 55.0929 57.3033 PRESSAVG: 888350 178.468 -66.7823 82.661 -66.7823 96.5293 -21.1878 82.661 -21.1878 -19.6101 GPRESSAVG: 888350 180.998 -61.7 78.2302 -66.339 98.3997 -9.23419 79.7058 -25.1885 -23.5435 ENERGY: 888350 2810.3468 12680.4727 6626.8940 258.7842 -120803.6170 1344.6138 0.0000 0.0000 31849.1862 -65233.3193 310.1426 -65007.0966 -65022.2441 311.4562 33.5453 61.4568 458448.5054 85.1290 85.2849 LDB: TIME 3941.79 LOAD: AVG 2.6579 MAX 2.768 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809169 LDB: TIME 3941.8 LOAD: AVG 2.6579 MAX 2.71047 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.809169 PRESSURE: 888400 48.7178 16.0026 333.924 16.0026 301.408 -153.3 333.924 -153.3 303.859 GPRESSURE: 888400 147.411 89.434 245.186 -13.4475 195.815 -139.016 374.656 -128.831 324.823 PRESSAVG: 888400 -25.7318 152.803 -19.6789 152.803 -164.656 -19.8281 -19.6789 -19.8281 46.3162 GPRESSAVG: 888400 -25.5648 141.473 -19.0916 154.141 -162.822 -34.7607 -12.8661 -22.9024 42.5775 ENERGY: 888400 2839.9645 12546.6347 6620.2189 276.5776 -120784.8130 1230.6103 0.0000 0.0000 31983.3919 -65287.4151 311.4495 -65065.8954 -65064.9090 310.7381 217.9949 222.6830 459120.5327 -48.0240 -48.6032 PRESSURE: 888450 25.9296 92.6819 -131.877 92.6819 259.763 35.8412 -131.877 35.8412 -89.8219 GPRESSURE: 888450 179.986 59.8725 3.64809 60.301 131.057 -50.9788 -91.6005 65.0003 -72.0308 PRESSAVG: 888450 -20.1899 74.7079 121.285 74.7079 -80.8443 -16.726 121.285 -16.726 10.3158 GPRESSAVG: 888450 -15.6557 83.1526 118.961 81.0193 -80.1738 -5.68775 120.806 -8.59589 10.3507 ENERGY: 888450 2825.8058 12521.4962 6619.6577 290.0419 -120968.3062 1528.0021 0.0000 0.0000 31870.7672 -65312.5354 310.3528 -65090.8657 -65086.7976 311.1247 65.2904 79.6706 458948.5687 -30.2395 -28.4930 PRESSURE: 888500 -150.85 -237.911 117.49 -237.911 -271.236 187.487 117.49 187.487 -328.534 GPRESSURE: 888500 -144.863 -200.286 99.9223 -126.537 -201.659 40.0475 77.0857 272.461 -321.192 PRESSAVG: 888500 120.42 4.52837 -79.4723 4.52837 129.235 -19.3188 -79.4723 -19.3188 -63.6828 GPRESSAVG: 888500 125.078 -5.08631 -85.7705 6.99288 122.523 -16.2017 -69.9632 -10.3364 -60.8683 TIMING: 888500 CPU: 3937.94, 0.0288014/step Wall: 3937.94, 0.0288014/step, 0.908044 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: 888500 2828.7641 12659.9947 6663.6588 282.1073 -121059.1622 1506.5551 0.0000 0.0000 31832.8028 -65285.2794 309.9831 -65059.0537 -65071.5944 311.8086 -250.2066 -222.5717 458581.3446 61.9909 62.2443 PRESSURE: 888550 446.932 36.6355 189.159 36.6355 397.478 227.31 189.159 227.31 267.71 GPRESSURE: 888550 498.19 74.4206 122.519 67.6362 525.481 86.4511 292.774 211.2 160.8 PRESSAVG: 888550 29.5397 67.8903 33.1622 67.8903 25.6714 7.31422 33.1622 7.31422 43.3607 GPRESSAVG: 888550 26.679 76.7569 37.6389 67.6933 27.0444 12.2149 28.9249 -1.66409 45.8835 ENERGY: 888550 2900.3045 12447.4732 6514.1892 251.6226 -121109.8150 1612.4776 0.0000 0.0000 31947.7311 -65436.0168 311.1022 -65216.8566 -65201.7451 310.8643 370.7068 394.8237 458679.1741 32.8573 33.2023 PRESSURE: 888600 326.606 202.97 204.276 202.97 18.3729 91.7149 204.276 91.7149 146.609 GPRESSURE: 888600 325.54 286.907 73.813 136.186 25.7726 101.797 239.789 134.381 204.033 PRESSAVG: 888600 19.153 -47.3885 92.1894 -47.3885 123.9 7.18887 92.1894 7.18887 23.5466 GPRESSAVG: 888600 5.33471 -48.8795 83.8911 -38.3724 124.939 2.42435 103.117 8.68702 20.3612 ENERGY: 888600 2900.0207 12650.8834 6558.8902 279.2287 -121436.0699 1753.6559 0.0000 0.0000 31831.9096 -65461.4815 309.9744 -65235.1578 -65249.9177 310.7837 163.8625 185.1153 459061.2286 55.5332 50.2115 PRESSURE: 888650 72.5046 -102.44 8.02643 -102.44 -349.643 -253.369 8.02643 -253.369 100.636 GPRESSURE: 888650 108.624 -149.478 -8.04212 -125.239 -230.477 -222.702 0.00366061 -228.302 54.9981 PRESSAVG: 888650 121.574 51.7907 -9.49166 51.7907 10.4947 11.1951 -9.49166 11.1951 14.8961 GPRESSAVG: 888650 129.418 45.8108 -5.10465 36.2334 3.86756 18.8121 -17.6634 8.00447 16.6401 ENERGY: 888650 2901.3974 12411.2260 6616.8312 273.0450 -121154.1077 1606.2937 0.0000 0.0000 31875.1166 -65470.1977 310.3951 -65249.9045 -65242.6433 310.6811 -58.8341 -22.2850 459643.6619 48.9884 49.9752 PRESSURE: 888700 132.831 -103.936 -113.429 -103.936 271.977 211.299 -113.429 211.299 657.498 GPRESSURE: 888700 61.0449 -86.7224 -33.522 20.0751 249.408 290.608 -101.277 130.972 799.809 PRESSAVG: 888700 22.3136 -42.92 -39.6664 -42.92 72.2584 106.481 -39.6664 106.481 11.1741 GPRESSAVG: 888700 16.7718 -42.2106 -40.6175 -34.0705 79.2775 102.335 -45.3807 107.64 13.2363 ENERGY: 888700 2912.2996 12478.0665 6573.1357 266.9768 -121147.4099 1632.5048 0.0000 0.0000 31862.9813 -65421.4453 310.2769 -65197.5817 -65205.2358 310.5167 354.1021 370.0873 458978.5629 35.2487 36.4285 PRESSURE: 888750 132.348 -120.746 221.996 -120.746 412.876 238.591 221.996 238.591 -304.401 GPRESSURE: 888750 250.322 -165.992 176.207 -102.273 411.787 275.058 418.289 166.477 -337.939 PRESSAVG: 888750 136.042 -118.553 20.0217 -118.553 10.1449 72.0806 20.0217 72.0806 -5.29846 GPRESSAVG: 888750 139.785 -118.437 29.7876 -114.8 5.8589 82.3925 15.57 71.5949 -2.41673 ENERGY: 888750 2896.4287 12489.4955 6541.6552 283.8452 -121110.8807 1553.5965 0.0000 0.0000 31998.3402 -65347.5194 311.5950 -65126.2628 -65124.4294 310.9228 80.2742 108.0564 459037.8389 46.9630 47.7424 PRESSURE: 888800 -52.5391 -170.926 252.436 -170.926 121.779 -61.3814 252.436 -61.3814 -299.31 GPRESSURE: 888800 97.2172 -137.917 276.538 -47.5628 113.823 -145.933 257.071 -49.6259 -372.305 PRESSAVG: 888800 113.101 -119.633 131.026 -119.633 52.6187 -8.11968 131.026 -8.11968 -2.46968 GPRESSAVG: 888800 114.341 -121.092 115.312 -117.291 55.0797 -4.35771 139.194 -7.42767 -2.56604 ENERGY: 888800 2888.9562 12501.3306 6567.9650 266.9462 -120983.2266 1481.4758 0.0000 0.0000 31848.0283 -65428.5243 310.1313 -65204.9773 -65208.1555 311.2731 -76.6903 -53.7547 459796.1318 54.4168 55.6182 PRESSURE: 888850 -285.466 -308.729 174.407 -308.729 -10.3133 505.217 174.407 505.217 -96.7316 GPRESSURE: 888850 -230.411 -152.662 314.669 -368.921 -7.23683 586.935 -9.03622 288.006 -25.1419 PRESSAVG: 888850 178.553 -22.9263 20.7919 -22.9263 72.458 109.223 20.7919 109.223 30.4292 GPRESSAVG: 888850 183.002 -24.0057 31.5722 -28.7103 71.936 83.6712 17.9723 102.933 26.7968 ENERGY: 888850 2838.0564 12526.8243 6574.1654 255.8880 -120843.2386 1488.4406 0.0000 0.0000 31765.6800 -65394.1839 309.3294 -65174.7157 -65162.4060 310.1105 -130.8370 -87.5967 459476.9473 93.8135 93.9115 PRESSURE: 888900 -144.881 113.809 -4.53194 113.809 -380.256 327.958 -4.53194 327.958 95.2368 GPRESSURE: 888900 -171.515 51.8212 41.1498 152.867 -338.404 307.236 58.2636 501.991 142.048 PRESSAVG: 888900 1.5393 -92.3387 101.486 -92.3387 -141.366 118.913 101.486 118.913 -30.4452 GPRESSAVG: 888900 -1.53545 -95.7968 93.3994 -88.0129 -138.442 127.955 107.614 124.559 -30.2727 ENERGY: 888900 2914.3517 12505.1285 6542.1539 266.4723 -120950.2880 1419.4969 0.0000 0.0000 31872.9574 -65429.7272 310.3741 -65209.0301 -65204.5174 310.5681 -143.3000 -122.6238 459587.8021 -56.7573 -56.7502 PRESSURE: 888950 -178.573 -45.9738 114.991 -45.9738 -14.9145 -19.5394 114.991 -19.5394 88.4402 GPRESSURE: 888950 -26.8085 -50.3533 130.7 -8.88698 -128.309 -32.316 187.585 -13.4693 114.846 PRESSAVG: 888950 75.1576 -19.9601 8.50465 -19.9601 123.13 165.987 8.50465 165.987 12.292 GPRESSAVG: 888950 69.8799 -15.1978 -4.45637 -32.3793 117.298 170.078 19.2246 160.833 24.5635 ENERGY: 888950 2894.6535 12611.9387 6587.3077 270.5022 -121007.1905 1484.7780 0.0000 0.0000 31632.2516 -65525.7588 308.0301 -65305.9750 -65299.3020 309.3311 -35.0159 -13.4238 460028.4076 70.1932 70.5805 WRITING COORDINATES TO DCD FILE AT STEP 889000 WRITING COORDINATES TO RESTART FILE AT STEP 889000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 889000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 889000 218.645 12.2391 62.7893 12.2391 -241.668 44.8766 62.7893 44.8766 -464.621 GPRESSURE: 889000 123.592 18.5567 12.1588 46.7276 -134.878 55.4193 24.5137 -9.54951 -340.462 PRESSAVG: 889000 -21.7253 76.818 -0.932629 76.818 50.0592 34.3366 -0.932629 34.3366 -34.7649 GPRESSAVG: 889000 -20.7841 77.584 12.2954 83.7644 48.2213 43.9506 -17.8333 34.2203 -47.6979 TIMING: 889000 CPU: 3952.32, 0.0287648/step Wall: 3952.32, 0.0287648/step, 0.902896 hours remaining, 81763 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 889000 2910.9700 12483.0536 6588.0860 276.6054 -121084.5134 1499.0391 0.0000 0.0000 31813.5889 -65513.1705 309.7960 -65292.2336 -65293.7129 308.8791 -162.5480 -117.2491 459954.3073 -2.1437 -6.7535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 889000 PRESSURE: 889050 8.93286 -184.324 -68.4459 -184.324 263.105 43.5322 -68.4459 43.5322 111.924 GPRESSURE: 889050 17.3023 -273.819 -106.124 -76.5963 219.165 64.0519 -120.805 -9.2968 243.71 PRESSAVG: 889050 -15.8264 8.29892 -42.7734 8.29892 -104.903 114.537 -42.7734 114.537 12.7617 GPRESSAVG: 889050 -21.5614 8.34319 -55.4883 0.191152 -100.862 110.016 -36.4861 110.696 15.5776 ENERGY: 889050 2848.2640 12584.6633 6579.6868 268.2438 -120727.2954 1281.1562 0.0000 0.0000 31710.9953 -65454.2860 308.7969 -65228.0768 -65247.4901 309.2729 127.9872 160.0589 459669.8255 -35.9892 -35.6151 PRESSURE: 889100 129.725 53.8276 537.076 53.8276 354.885 351.598 537.076 351.598 271.135 GPRESSURE: 889100 184.038 -100.315 592.767 -59.4939 423.961 244.002 476.484 345.625 218.132 PRESSAVG: 889100 -125.425 -115.233 71.8432 -115.233 -7.24521 36.2881 71.8432 36.2881 -60.5649 GPRESSAVG: 889100 -125.618 -119.509 80.441 -110.143 -17.6447 35.8449 62.5773 42.7092 -56.5387 ENERGY: 889100 2857.5476 12550.6152 6536.4129 279.0505 -120859.4566 1410.5590 0.0000 0.0000 31816.6405 -65408.6308 309.8257 -65184.9850 -65190.5498 310.1260 251.9149 275.3773 458710.7841 -64.4118 -66.6006 PRESSURE: 889150 778.09 -230.107 332.167 -230.107 107.627 -230.207 332.167 -230.207 48.5611 GPRESSURE: 889150 745.957 -46.1248 382.277 -205.319 236.865 -110.82 269.208 -180.206 84.7473 PRESSAVG: 889150 267.408 -72.657 0.61207 -72.657 81.9474 142.263 0.61207 142.263 30.8765 GPRESSAVG: 889150 269.343 -68.957 -3.14269 -85.307 84.094 129.741 11.4043 149.591 23.6785 ENERGY: 889150 2862.5885 12365.4796 6521.6323 252.8890 -120873.4000 1474.7878 0.0000 0.0000 31946.8748 -65449.1481 311.0939 -65230.9377 -65218.1842 309.9267 311.4260 355.8564 458712.5008 126.7439 125.7051 PRESSURE: 889200 12.6853 -84.1971 290.826 -84.1971 507.225 5.42192 290.826 5.42192 409.857 GPRESSURE: 889200 8.65077 -79.4635 187.191 -143.351 526.795 1.16121 187.452 -60.8187 489.909 PRESSAVG: 889200 27.0892 -62.5592 122.42 -62.5592 105.713 -26.2181 122.42 -26.2181 64.1405 GPRESSAVG: 889200 14.6977 -67.8102 122.291 -49.6828 109.169 -0.460381 112.946 -29.0352 78.7243 ENERGY: 889200 2819.3594 12489.0385 6573.2884 267.9382 -121186.4705 1689.5524 0.0000 0.0000 31971.4709 -65375.8226 311.3334 -65158.9391 -65142.1886 311.1240 309.9222 341.7852 457954.8660 65.6476 67.5302 PRESSURE: 889250 398.279 87.1446 -165.314 87.1446 250.701 93.7505 -165.314 93.7505 232.936 GPRESSURE: 889250 397.827 67.5716 19.2308 104.711 223.003 152.74 -109.549 -149.164 327.056 PRESSAVG: 889250 190.778 -5.99747 -62.4038 -5.99747 42.2459 105.166 -62.4038 105.166 15.2984 GPRESSAVG: 889250 192.041 -19.2587 -67.5544 -15.2752 35.1225 93.5735 -62.4712 94.7166 17.6659 ENERGY: 889250 2867.0106 12449.2543 6556.5547 266.1838 -121196.4717 1541.7397 0.0000 0.0000 32049.4985 -65466.2301 312.0932 -65245.1321 -65241.4435 310.9726 293.9722 315.9619 458041.2559 82.7740 81.6100 PRESSURE: 889300 228.37 -91.7601 175.074 -91.7601 74.9502 -37.5023 175.074 -37.5023 181.121 GPRESSURE: 889300 336.065 -92.8403 256.893 -111.067 110.145 -4.75841 331.06 -2.20012 109.665 PRESSAVG: 889300 267.481 12.8586 -59.4767 12.8586 189.097 175.288 -59.4767 175.288 69.4792 GPRESSAVG: 889300 272.513 18.4868 -51.3383 19.4529 188.668 169.346 -52.2215 179.141 61.2315 ENERGY: 889300 2864.9521 12395.0079 6565.6016 283.2498 -120980.9232 1442.9242 0.0000 0.0000 31918.3133 -65510.8743 310.8158 -65296.0368 -65269.4604 309.9104 161.4804 185.2914 458490.7720 175.3522 174.1374 PRESSURE: 889350 -229.447 -141.755 -39.7417 -141.755 -353.917 -96.395 -39.7417 -96.395 -394.285 GPRESSURE: 889350 -371.337 -211.508 91.7671 -121.089 -240.384 -53.1132 -17.0975 -163.939 -290.839 PRESSAVG: 889350 -18.6144 -82.1552 163.546 -82.1552 -65.2611 -68.9854 163.546 -68.9854 -13.9623 GPRESSAVG: 889350 -18.6887 -81.3013 167.373 -86.0701 -67.1872 -71.9857 160.49 -78.0708 -10.3227 ENERGY: 889350 2904.6954 12574.9929 6490.8123 255.6380 -120730.8567 1273.3404 0.0000 0.0000 31754.3491 -65477.0286 309.2191 -65255.2280 -65254.8901 310.9085 -325.8832 -300.8535 458758.2339 -32.6126 -32.0662 PRESSURE: 889400 84.7349 78.668 263.399 78.668 -233.976 -22.1128 263.399 -22.1128 344.821 GPRESSURE: 889400 11.5419 -70.3955 269.771 9.93964 -66.5562 0.0661787 248.895 5.43189 275.881 PRESSAVG: 889400 202.411 -112.843 8.61349 -112.843 -2.39253 73.8111 8.61349 73.8111 -69.1264 GPRESSAVG: 889400 198.241 -116.352 -2.96865 -110.877 7.53481 82.6054 15.7949 76.2648 -75.6235 ENERGY: 889400 2847.8537 12441.8558 6594.6037 282.0983 -120733.8527 1282.2716 0.0000 0.0000 31849.5881 -65435.5816 310.1465 -65213.3677 -65214.1960 309.7936 65.1933 73.6222 458821.5965 43.6307 43.3840 PRESSURE: 889450 192.432 56.653 28.7825 56.653 -106.557 56.7411 28.7825 56.7411 287.453 GPRESSURE: 889450 159.289 48.8931 -99.483 52.8766 -22.8063 159.633 198.468 156.487 304.672 PRESSAVG: 889450 -65.877 21.3402 37.6634 21.3402 -107.357 95.0398 37.6634 95.0398 -51.816 GPRESSAVG: 889450 -62.9355 29.338 53.4281 13.1007 -107.559 98.9813 27.9118 102.755 -50.9023 ENERGY: 889450 2923.8132 12508.0854 6617.6148 277.8867 -120937.8670 1315.1912 0.0000 0.0000 31766.6420 -65528.6337 309.3388 -65302.8687 -65316.1874 309.9703 124.4425 147.0516 458914.1344 -75.0168 -73.7990 PRESSURE: 889500 146.042 -295.244 276.825 -295.244 -150.325 113.301 276.825 113.301 -158.905 GPRESSURE: 889500 222.381 -264.49 220.902 -283.697 -146.019 48.5012 340.736 9.68214 -156.075 PRESSAVG: 889500 45.9163 47.9963 56.2848 47.9963 118.235 -37.6659 56.2848 -37.6659 -51.7137 GPRESSAVG: 889500 53.7956 41.4399 49.1932 52.5147 113.307 -39.9731 56.6928 -50.2944 -53.2004 TIMING: 889500 CPU: 3966.74, 0.0288339/step Wall: 3966.74, 0.0288339/step, 0.901059 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: 889500 2888.9077 12324.5438 6602.3434 243.7170 -120825.8353 1337.7595 0.0000 0.0000 31731.7764 -65696.7876 308.9993 -65474.3841 -65474.1129 309.8305 -54.3960 -26.5710 459028.3057 37.4792 37.9673 PRESSURE: 889550 -101.416 -198 6.8372 -198 -83.3482 -60.6495 6.8372 -60.6495 -515.79 GPRESSURE: 889550 -108.062 -145.339 100.017 -292.7 -1.08729 107.688 -165.139 -11.5725 -518.442 PRESSAVG: 889550 147.608 -35.2069 83.6243 -35.2069 67.3069 5.95488 83.6243 5.95488 -16.817 GPRESSAVG: 889550 142.671 -27.7086 98.015 -34.5843 68.4107 -2.13062 78.5096 19.3345 -18.993 ENERGY: 889550 2890.0497 12451.9232 6584.2461 271.2268 -121009.9429 1378.3407 0.0000 0.0000 31821.2625 -65612.8938 309.8707 -65389.3788 -65394.3544 309.2227 -233.5181 -209.1970 458466.9390 66.0325 64.0297 PRESSURE: 889600 -407.688 20.7645 148.554 20.7645 -230.646 109.386 148.554 109.386 1.58443 GPRESSURE: 889600 -273.91 -24.3017 98.5419 -131.167 -125.198 138.887 96.5477 13.603 -147.04 PRESSAVG: 889600 109.407 -49.2099 80.7436 -49.2099 58.0019 -106.259 80.7436 -106.259 36.383 GPRESSAVG: 889600 107.046 -54.7452 65.8126 -56.2558 65.7194 -99.8925 91.8833 -107.676 31.6969 ENERGY: 889600 2833.2511 12584.4907 6524.9854 277.9994 -120901.9730 1315.0425 0.0000 0.0000 31747.6106 -65618.5934 309.1535 -65393.2720 -65407.5085 309.5336 -212.2499 -182.0492 458784.4807 67.9306 68.1542 PRESSURE: 889650 -147.572 85.95 33.5909 85.95 -102.269 151.877 33.5909 151.877 579.068 GPRESSURE: 889650 -97.233 107.076 274.876 165.022 -71.6455 261.558 14.173 46.6687 542.212 PRESSAVG: 889650 36.3979 105.21 87.0691 105.21 -101.483 -47.0492 87.0691 -47.0492 48.0027 GPRESSAVG: 889650 41.294 100.856 97.3573 107.793 -103.671 -54.6014 75.5194 -48.7036 44.5818 ENERGY: 889650 2842.2926 12383.8424 6565.1584 272.8390 -120910.9689 1487.2274 0.0000 0.0000 31699.3294 -65660.2797 308.6833 -65435.8879 -65443.7972 308.4693 109.7422 124.4446 459185.9528 -5.6943 -5.9316 PRESSURE: 889700 7.15824 104.646 57.5713 104.646 -160.076 -66.4525 57.5713 -66.4525 -27.4248 GPRESSURE: 889700 -3.08344 39.7083 102.241 145.464 -82.7155 -246.76 49.1416 -22.4754 91.4447 PRESSAVG: 889700 155.115 -85.816 -15.7887 -85.816 88.2338 -29.6055 -15.7887 -29.6055 -28.1718 GPRESSAVG: 889700 151.385 -79.1535 -23.4981 -80.2674 89.0705 -31.1745 -2.05204 -22.6768 -26.6036 ENERGY: 889700 2946.3408 12453.6103 6504.6186 248.1864 -120905.7610 1336.4957 0.0000 0.0000 31815.4358 -65601.0733 309.8140 -65378.1333 -65382.3697 308.7130 -60.1141 1.8819 459322.6492 71.7255 71.2839 PRESSURE: 889750 -138.688 -112.205 10.8224 -112.205 -64.8012 17.0131 10.8224 17.0131 -591.82 GPRESSURE: 889750 0.842745 -93.2256 73.2276 -33.9157 -197.41 14.6309 -205.902 38.6129 -568.374 PRESSAVG: 889750 158.632 -20.2098 128.335 -20.2098 140.411 -27.6154 128.335 -27.6154 93.4513 GPRESSAVG: 889750 158.735 -19.1956 121.404 -17.0016 140.096 -22.4874 115.958 -30.3739 100.167 ENERGY: 889750 2887.4807 12551.4721 6607.0330 263.4344 -121068.2628 1411.8984 0.0000 0.0000 31708.6943 -65638.2499 308.7745 -65420.1597 -65405.3510 309.9853 -265.1032 -254.9803 459925.6253 130.8314 132.9993 PRESSURE: 889800 -205.175 -139.973 -152.995 -139.973 -162.368 -253.523 -152.995 -253.523 -525.671 GPRESSURE: 889800 -86.3122 -130.974 -168.659 -39.1858 -205.454 -304.461 -160.747 -136.285 -571.977 PRESSAVG: 889800 -10.9975 -39.6618 -68.2078 -39.6618 22.04 -18.3004 -68.2078 -18.3004 14.2672 GPRESSAVG: 889800 -8.08536 -44.4662 -51.7541 -41.2358 25.9271 -23.7879 -64.8578 -22.1853 13.2096 ENERGY: 889800 2879.2736 12566.2712 6556.6441 258.7624 -120939.2002 1288.0110 0.0000 0.0000 31744.3231 -65645.9147 309.1215 -65426.6261 -65416.2026 308.9770 -297.7380 -287.9145 460844.4623 8.4366 10.3504 PRESSURE: 889850 417.713 512.967 -72.8046 512.967 -251.062 9.26238 -72.8046 9.26238 148.73 GPRESSURE: 889850 441.554 518.893 -160.176 458.023 -193.059 59.6131 22.5524 5.64688 213.905 PRESSAVG: 889850 -4.20462 95.0625 -14.9342 95.0625 -80.2649 -30.7242 -14.9342 -30.7242 -7.71971 GPRESSAVG: 889850 -6.59148 88.1942 -23.7479 95.7416 -82.0426 -19.6261 -11.4427 -32.2919 -4.12188 ENERGY: 889850 2931.1486 12457.5166 6542.9504 241.0187 -121193.7440 1532.4619 0.0000 0.0000 31969.4228 -65519.2249 311.3135 -65297.3485 -65296.2909 309.5931 105.1269 154.1334 459206.2257 -30.7297 -30.9186 PRESSURE: 889900 -69.5067 50.6253 -155.868 50.6253 281.015 298.063 -155.868 298.063 443.14 GPRESSURE: 889900 58.1511 127.839 -244.551 146.395 400.985 273.149 -39.0465 273.461 348.772 PRESSAVG: 889900 162.972 37.2084 -99.4614 37.2084 61.649 -21.1541 -99.4614 -21.1541 75.9824 GPRESSAVG: 889900 155.934 51.0963 -87.4648 39.7375 67.9326 -32.842 -98.4061 -9.30458 76.5626 ENERGY: 889900 2823.1459 12469.7810 6480.3327 270.4741 -121057.8956 1471.5982 0.0000 0.0000 32141.7848 -65400.7789 312.9919 -65181.1245 -65169.1837 311.3958 218.2162 269.3025 458621.4024 100.2010 100.1430 PRESSURE: 889950 56.8939 -120.454 -220.94 -120.454 -309.388 186.886 -220.94 186.886 -358.653 GPRESSURE: 889950 143.744 10.7197 -249.714 -240.813 -377.84 170.44 -143.105 248.099 -342.446 PRESSAVG: 889950 139.639 -48.1691 -49.0892 -48.1691 73.258 16.6166 -49.0892 16.6166 12.9469 GPRESSAVG: 889950 140.269 -46.8983 -51.6066 -45.9747 64.2464 30.7437 -46.4293 8.41973 22.4286 ENERGY: 889950 2900.2761 12673.0349 6479.6835 263.7908 -120730.8016 1204.6810 0.0000 0.0000 31711.9858 -65497.3494 308.8066 -65275.6481 -65268.6599 310.5436 -203.7155 -192.1806 459901.7633 75.2814 75.6480 WRITING COORDINATES TO DCD FILE AT STEP 890000 WRITING COORDINATES TO RESTART FILE AT STEP 890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 890000 -237.8 113.071 202.271 113.071 30.9783 -80.1242 202.271 -80.1242 201.486 GPRESSURE: 890000 -111.95 60.2609 162.04 71.8656 156.197 -135.584 264.989 -38.2174 65.8564 PRESSAVG: 890000 32.4801 -31.5639 -63.3531 -31.5639 -26.5055 -38.3369 -63.3531 -38.3369 -102.017 GPRESSAVG: 890000 34.2612 -26.7046 -66.7354 -32.1692 -26.6164 -46.2635 -60.2951 -33.5628 -101.591 TIMING: 890000 CPU: 3981.26, 0.0290461/step Wall: 3981.26, 0.0290461/step, 0.903656 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: 890000 2865.2891 12533.2655 6566.2766 256.9053 -121102.8737 1533.3637 0.0000 0.0000 31889.7771 -65457.9964 310.5379 -65234.2641 -65234.7347 309.8350 -1.7783 36.7012 459183.6769 -32.0141 -31.3155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 890000 PRESSURE: 890050 364.571 145.66 -58.4209 145.66 592.421 87.0277 -58.4209 87.0277 80.2604 GPRESSURE: 890050 439.888 327.907 -221 74.322 544.002 210.223 -49.7133 30.0257 121.497 PRESSAVG: 890050 130.164 0.711775 -21.9856 0.711775 68.6414 24.257 -21.9856 24.257 67.3601 GPRESSAVG: 890050 131.563 -5.73223 -19.0194 -1.52924 73.6361 25.1853 -29.8717 17.1383 67.0022 ENERGY: 890050 2868.1990 12477.6267 6550.0183 266.3867 -121087.8660 1612.8370 0.0000 0.0000 31741.3697 -65571.4286 309.0927 -65348.6015 -65347.3264 310.4827 345.7507 368.4620 458694.6233 88.7218 90.7336 PRESSURE: 890100 474.718 121.868 -0.0709188 121.868 288.945 164.194 -0.0709189 164.194 404.385 GPRESSURE: 890100 342.825 -26.5967 34.5295 5.97287 391.93 101.098 49.626 118.797 480.537 PRESSAVG: 890100 275.515 -28.3046 14.9004 -28.3046 205.124 -27.3441 14.9004 -27.3441 16.8343 GPRESSAVG: 890100 264.381 -43.0426 16.1151 -19.6288 205.854 -19.8123 16.1685 -21.2977 27.7075 ENERGY: 890100 2787.3830 12656.0278 6473.7777 251.3996 -121084.5692 1566.0623 0.0000 0.0000 31764.3281 -65585.5907 309.3163 -65356.8447 -65380.3159 309.6172 389.3494 405.0975 458680.0584 165.8247 165.9808 PRESSURE: 890150 -248.746 96.3014 9.6066 96.3014 243.271 -19.9494 9.6066 -19.9494 -49.4198 GPRESSURE: 890150 -155.016 124.854 -24.4894 69.3122 276.458 -203.7 55.2183 1.83159 -145.805 PRESSAVG: 890150 118.273 115.59 -17.1787 115.59 -55.1691 28.9322 -17.1787 28.9322 -13.4786 GPRESSAVG: 890150 125.376 128.127 -20.4179 102.698 -49.9615 18.3942 -12.5136 22.3167 -20.596 ENERGY: 890150 2928.2715 12465.3962 6554.8936 263.3312 -120987.9972 1435.5847 0.0000 0.0000 31839.3267 -65501.1932 310.0466 -65277.3825 -65281.4598 310.8614 -18.2982 -8.1212 459318.3799 16.5417 18.2728 PRESSURE: 890200 -93.2522 -15.1198 -73.1964 -15.1198 -329.032 -351.871 -73.1964 -351.871 -72.2245 GPRESSURE: 890200 -16.9492 38.8171 -144.599 51.6856 -228.498 -301.768 -66.7401 -423.933 -145.459 PRESSAVG: 890200 -59.5248 64.8599 49.847 64.8599 -87.3999 -129.999 49.847 -129.999 -70.3944 GPRESSAVG: 890200 -58.9123 60.567 57.7711 63.2598 -83.0642 -126.585 57.0256 -117.47 -72.175 ENERGY: 890200 2855.2998 12439.6235 6574.5347 260.6116 -120929.6882 1465.3876 0.0000 0.0000 31958.0932 -65376.1377 311.2031 -65152.1557 -65154.3413 311.6200 -164.8363 -130.3022 458984.5827 -72.4397 -71.3838 PRESSURE: 890250 71.2091 367.556 -146.048 367.556 -82.3536 -377.531 -146.048 -377.531 -375.113 GPRESSURE: 890250 86.5725 295.045 -153.306 400.527 -133.432 -221.978 -28.446 -305.316 -224.546 PRESSAVG: 890250 81.5309 67.8109 -2.52781 67.8109 -111.7 31.9916 -2.52781 31.9916 -24.8035 GPRESSAVG: 890250 81.2048 61.751 -13.5887 69.4442 -109.009 41.8319 -9.75031 39.6087 -19.3286 ENERGY: 890250 2889.2425 12534.1716 6549.2350 255.6720 -120861.8814 1314.1412 0.0000 0.0000 31940.2568 -65379.1624 311.0294 -65155.8518 -65156.5699 310.8315 -128.7527 -90.4683 458928.9227 -18.3243 -15.7108 PRESSURE: 890300 -265.508 39.9765 88.6051 39.9765 -118.418 175.966 88.6051 175.966 238.8 GPRESSURE: 890300 -181.273 54.8502 34.3191 -46.7838 -36.302 121.172 216.494 123.091 142.077 PRESSAVG: 890300 53.2408 -27.8633 59.5001 -27.8633 25.6978 43.3609 59.5001 43.3609 28.0966 GPRESSAVG: 890300 59.1022 -12.5321 67.2158 -29.7606 19.237 34.7297 60.3763 41.8357 23.2001 ENERGY: 890300 2839.6170 12618.8334 6598.2234 250.9078 -120915.8391 1399.7436 0.0000 0.0000 31871.0316 -65337.4823 310.3553 -65116.5030 -65110.9316 311.0736 -48.3753 -25.1660 458954.9269 35.6784 33.8464 PRESSURE: 890350 -43.4417 83.2929 178.947 83.2929 -65.5814 -52.5801 178.947 -52.5801 -41.5021 GPRESSURE: 890350 -86.8455 156.37 181.024 -6.09375 28.4041 -27.2545 -4.7941 -107.77 15.7257 PRESSAVG: 890350 31.2855 131.213 93.2583 131.213 142.614 13.8461 93.2583 13.8461 -4.41799 GPRESSAVG: 890350 22.0974 118.895 89.9465 126.358 155.921 4.75665 97.1114 21.7954 -8.56622 ENERGY: 890350 2895.4893 12552.6434 6544.3426 241.9147 -120880.7224 1401.1659 0.0000 0.0000 32004.6935 -65240.4730 311.6569 -65016.7293 -65022.7549 311.3527 -50.1751 -14.2386 458592.7754 56.4940 56.4839 PRESSURE: 890400 89.957 171.53 -109.002 171.53 510.772 148.4 -109.002 148.4 -90.9522 GPRESSURE: 890400 184.444 -12.806 -153.6 301.598 488.467 164.106 -112.26 254.158 -106.398 PRESSAVG: 890400 -62.7104 -56.8883 68.2797 -56.8883 98.6407 -13.9601 68.2797 -13.9601 -39.3162 GPRESSAVG: 890400 -55.652 -62.1224 69.2519 -49.1938 91.7642 3.67153 74.5035 -23.7908 -35.4305 ENERGY: 890400 2935.3602 12471.4740 6519.4286 269.5775 -120872.6341 1567.6970 0.0000 0.0000 31818.5760 -65290.5208 309.8445 -65065.3202 -65072.8603 310.3839 169.9257 188.8376 459066.7539 -1.1286 0.2272 PRESSURE: 890450 -180.03 -123.217 63.1271 -123.217 -277.691 208.831 63.1271 208.831 -511.838 GPRESSURE: 890450 -109.958 12.1529 177.741 -150.733 -355.311 300.553 61.1118 241.836 -412.953 PRESSAVG: 890450 49.0647 -44.8457 54.0814 -44.8457 -25.1666 105.863 54.0814 105.863 -69.5975 GPRESSAVG: 890450 51.8116 -41.8309 51.4699 -37.9195 -24.1236 106.012 51.5755 103.839 -78.1625 ENERGY: 890450 2911.3421 12393.6632 6591.0454 268.6417 -120851.3198 1248.0759 0.0000 0.0000 32043.5119 -65395.0396 312.0349 -65172.7343 -65170.7011 311.3783 -323.1861 -292.7408 458571.4416 -15.2331 -16.8248 PRESSURE: 890500 92.8759 289.858 262.505 289.858 205.663 227.405 262.505 227.405 267.11 GPRESSURE: 890500 76.7824 228.479 127.86 264.156 319.316 162.152 229.65 195.703 225.236 PRESSAVG: 890500 106.404 43.654 -27.3329 43.654 -75.7732 16.2067 -27.3329 16.2067 81.2341 GPRESSAVG: 890500 105.384 44.7846 -26.8949 37.5362 -79.597 11.1623 -20.4853 26.0489 84.6313 TIMING: 890500 CPU: 3995.83, 0.0291271/step Wall: 3995.83, 0.0291271/step, 0.90213 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: 890500 2834.0938 12434.5623 6634.8976 270.6656 -121142.0211 1636.7271 0.0000 0.0000 31942.1727 -65388.9020 311.0481 -65166.1884 -65174.4815 310.8298 188.5496 207.1115 458385.8587 37.2884 36.8060 PRESSURE: 890550 -74.0979 -178.759 -84.2412 -178.759 7.22267 -266.932 -84.2412 -266.932 264.096 GPRESSURE: 890550 -19.152 -128.371 -7.19899 -230.292 85.3651 -203.304 -98.679 -287.317 266.348 PRESSAVG: 890550 74.4178 -110.752 51.1844 -110.752 -42.7355 62.7861 51.1844 62.7861 36.9832 GPRESSAVG: 890550 75.4103 -113.898 58.1957 -101.648 -37.9486 62.0215 58.0731 54.312 38.523 ENERGY: 890550 2862.9215 12574.9146 6607.7297 269.6592 -120852.5844 1333.8974 0.0000 0.0000 31672.8526 -65530.6094 308.4255 -65304.9822 -65320.0926 310.4859 65.7401 110.8537 458943.5462 22.8885 25.3282 PRESSURE: 890600 -74.0675 167.984 64.3019 167.984 -456.575 106.068 64.3019 106.068 -220.611 GPRESSURE: 890600 36.0378 139.651 -115.884 216.741 -473.293 113.979 171.679 -4.92876 -269.269 PRESSAVG: 890600 107.12 -43.3975 24.7173 -43.3975 41.1116 -16.6587 24.7173 -16.6587 -65.7961 GPRESSAVG: 890600 104.635 -48.7836 29.9316 -45.224 46.2741 -16.1236 13.1005 -16.5055 -66.5964 ENERGY: 890600 2886.8752 12402.3034 6595.5601 269.7586 -121151.0095 1488.5950 0.0000 0.0000 32036.5279 -65471.3891 311.9669 -65253.7395 -65238.2161 310.5667 -250.4177 -235.5081 458821.1346 27.4786 28.1043 PRESSURE: 890650 593.922 138.448 410.722 138.448 -113.549 -31.6383 410.722 -31.6383 73.5991 GPRESSURE: 890650 488.65 112.78 214.624 121.384 -9.3639 -78.9748 616.049 -185.09 194.087 PRESSAVG: 890650 -63.1305 60.1673 118.063 60.1673 -45.3273 162.075 118.063 162.075 43.222 GPRESSAVG: 890650 -64.073 64.3867 119.785 58.0045 -53.3896 159.947 118.991 164.828 50.6803 ENERGY: 890650 2890.7781 12486.5349 6568.8175 256.9311 -121008.4358 1489.8734 0.0000 0.0000 31797.3859 -65518.1148 309.6382 -65298.6341 -65291.4652 310.7872 184.6571 224.4576 458155.8143 -21.7453 -22.2607 PRESSURE: 890700 288.517 -26.6081 278.724 -26.6081 -76.0211 35.3559 278.724 35.3559 211.44 GPRESSURE: 890700 318.402 30.8994 264.696 8.3784 -69.2312 -15.9985 308.498 -131.184 279.093 PRESSAVG: 890700 212.093 9.51217 25.8104 9.51217 -150.263 -4.61003 25.8104 -4.61003 104.57 GPRESSAVG: 890700 208.132 15.0388 19.5413 9.16041 -143.327 2.10618 13.4516 -5.0306 102.849 ENERGY: 890700 2870.7724 12469.1941 6580.5459 274.2710 -121008.4745 1493.3521 0.0000 0.0000 31843.3873 -65476.9516 310.0861 -65255.6603 -65258.7142 310.4924 141.3118 176.0877 458278.7659 55.4663 55.8848 PRESSURE: 890750 33.2171 198.179 274.585 198.179 164.36 -8.13477 274.585 -8.13477 477.92 GPRESSURE: 890750 182.506 85.9186 281.546 257.599 67.7016 -86.6851 437.656 -168.211 499.963 PRESSAVG: 890750 183.635 -72.4939 -36.3683 -72.4939 7.11879 -40.7384 -36.3683 -40.7384 -41.6041 GPRESSAVG: 890750 193.091 -86.2746 -29.0282 -73.627 -2.73947 -39.5396 -33.9721 -45.8941 -40.5713 ENERGY: 890750 2867.8528 12408.2551 6599.1383 258.1950 -120961.0072 1474.9385 0.0000 0.0000 31877.4953 -65475.1321 310.4183 -65252.7156 -65260.5016 309.9957 225.1659 250.0567 458820.2683 49.7164 49.9268 PRESSURE: 890800 38.9695 -228.654 13.4208 -228.654 80.7479 -93.3404 13.4208 -93.3404 -269.616 GPRESSURE: 890800 -74.7101 -64.2261 120.197 -207.974 140.583 -39.6705 -54.7843 -262.455 -200.289 PRESSAVG: 890800 76.8045 -7.17254 38.1492 -7.17254 -132.179 -22.2626 38.1492 -22.2626 -35.3333 GPRESSAVG: 890800 66.3823 1.48778 36.7341 0.0117389 -121.979 -19.7469 42.1332 -25.0457 -34.6201 ENERGY: 890800 2914.0058 12507.0294 6586.5281 269.5929 -121165.7957 1463.2121 0.0000 0.0000 31986.4029 -65439.0244 311.4788 -65221.7021 -65208.4800 310.6131 -49.9662 -44.8055 458842.3898 -30.2358 -30.0721 PRESSURE: 890850 110.3 10.4305 122.461 10.4305 814.838 330.378 122.461 330.378 302.827 GPRESSURE: 890850 141.463 74.295 160.542 49.5736 804.782 327.005 38.6822 271.659 333.016 PRESSAVG: 890850 169.642 70.3336 -40.4846 70.3336 70.764 28.063 -40.4846 28.063 45.4728 GPRESSAVG: 890850 182.007 73.9383 -39.0948 68.2178 66.062 27.0828 -32.07 23.1638 37.3408 ENERGY: 890850 2892.6180 12486.5540 6553.4403 276.4657 -120911.3252 1468.9215 0.0000 0.0000 31839.5689 -65393.7566 310.0490 -65168.1870 -65181.2782 311.1058 409.3215 426.4203 458328.6703 95.2929 95.1365 PRESSURE: 890900 -271.391 -35.4837 -79.2864 -35.4837 -398.676 21.5363 -79.2864 21.5363 -433.689 GPRESSURE: 890900 -157.88 99.2493 -43.7074 -207.71 -413.078 134.171 -127.495 47.0194 -458.429 PRESSAVG: 890900 65.3606 -111.542 59.0817 -111.542 160.914 73.3014 59.0817 73.3014 -0.930024 GPRESSAVG: 890900 65.0361 -109.99 55.8014 -109.86 163.231 61.853 60.1458 79.2728 0.251685 ENERGY: 890900 2857.1507 12540.6241 6523.8647 268.7522 -120864.9337 1232.9522 0.0000 0.0000 31966.3121 -65475.2777 311.2832 -65253.0745 -65252.2843 310.4127 -367.9186 -343.1292 458241.5140 75.1149 76.1728 PRESSURE: 890950 106.245 -122.687 334.057 -122.687 201.886 163.868 334.057 163.868 -152.478 GPRESSURE: 890950 95.5234 -318.032 337.398 -46.9416 192.869 161.528 338.231 54.9424 -64.1649 PRESSAVG: 890950 86.9097 21.9376 13.8847 21.9376 61.8575 63.3533 13.8847 63.3533 -1.0559 GPRESSAVG: 890950 81.0392 12.409 24.5374 26.2393 66.1211 71.7589 12.136 65.0726 5.42614 ENERGY: 890950 2927.0928 12482.5309 6496.4400 266.1267 -120969.6970 1499.7200 0.0000 0.0000 31899.5702 -65398.2164 310.6332 -65174.3247 -65179.4151 310.6670 51.8842 74.7425 457452.6827 49.2371 50.8621 WRITING COORDINATES TO DCD FILE AT STEP 891000 WRITING COORDINATES TO RESTART FILE AT STEP 891000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 891000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 891000 163.641 -77.4231 -1.46756 -77.4231 14.4026 -272.988 -1.46756 -272.988 17.551 GPRESSURE: 891000 200.211 -159.576 -22.2938 63.0437 35.6906 -180.701 -12.2286 -258.383 26.1171 PRESSAVG: 891000 33.8006 -38.4777 124.322 -38.4777 -16.1307 13.4553 124.322 13.4553 26.8998 GPRESSAVG: 891000 34.6518 -29.5901 122.798 -29.4937 -8.52007 3.85084 119.869 20.0351 19.1595 TIMING: 891000 CPU: 4010.42, 0.0291982/step Wall: 4010.42, 0.0291982/step, 0.900276 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: 891000 2885.2684 12518.7045 6557.0135 261.0355 -120864.3208 1345.7669 0.0000 0.0000 31904.6306 -65391.9014 310.6825 -65168.7256 -65170.7553 310.7781 65.1982 87.3395 458210.9571 14.8566 15.0971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 891000 PRESSURE: 891050 -82.7851 148.645 87.1547 148.645 48.3679 199.372 87.1547 199.372 -99.4454 GPRESSURE: 891050 -74.3197 -138.68 225.093 244.724 32.8731 177.696 79.1823 81.606 -41.1356 PRESSAVG: 891050 40.9986 -65.0018 102.614 -65.0018 156.254 41.0475 102.614 41.0475 -9.89268 GPRESSAVG: 891050 50.6807 -64.813 102.512 -63.0594 142.033 44.3933 107.321 41.6244 -4.30197 ENERGY: 891050 2917.8544 12499.6527 6524.5911 235.1623 -120836.1798 1456.7666 0.0000 0.0000 31889.2611 -65312.8915 310.5329 -65092.4007 -65087.0616 310.4208 -44.6209 -27.5274 459363.1343 62.4532 62.8040 PRESSURE: 891100 238.529 -81.2873 -13.0712 -81.2873 33.598 269.152 -13.0712 269.152 314.672 GPRESSURE: 891100 257.147 -123.226 -215.581 -50.2676 127.862 296.661 -29.9538 254.92 270.397 PRESSAVG: 891100 69.8066 -86.3116 -57.9261 -86.3116 -123.912 133.297 -57.9261 133.297 6.26955 GPRESSAVG: 891100 51.9777 -89.0063 -61.3504 -86.591 -108.587 127.203 -53.9305 125.049 3.19046 ENERGY: 891100 2897.5122 12480.1064 6537.7185 279.4210 -120989.4398 1549.0413 0.0000 0.0000 31855.2380 -65390.4024 310.2015 -65167.8223 -65169.4231 310.7340 195.5996 218.4687 458995.0158 -15.9451 -17.8064 PRESSURE: 891150 -274.35 19.1746 77.4615 19.1746 -217.251 -285.507 77.4615 -285.507 -590.164 GPRESSURE: 891150 -136.577 -38.1812 6.19366 78.0871 -327.92 -238.429 124.792 -210.578 -548.269 PRESSAVG: 891150 -51.8538 -147.951 65.6576 -147.951 -124.841 -73.6391 65.6576 -73.6391 -48.4076 GPRESSAVG: 891150 -48.2734 -157.43 67.1708 -144.26 -127.405 -67.8983 50.2115 -67.4991 -50.3597 ENERGY: 891150 2867.9246 12602.2394 6564.8607 271.1242 -120542.8169 1165.6722 0.0000 0.0000 31784.7048 -65286.2909 309.5147 -65065.6873 -65060.4610 311.2625 -360.5881 -337.5884 459325.5221 -75.0341 -75.3461 PRESSURE: 891200 495.353 134.636 -10.8526 134.636 -201.803 -34.1098 -10.8526 -34.1098 268.64 GPRESSURE: 891200 460.637 153.316 -34.4866 176.327 -197.847 -176.72 15.3872 -42.4114 275.804 PRESSAVG: 891200 82.8054 -10.572 -31.5445 -10.572 -190.503 -31.1178 -31.5445 -31.1178 -29.5647 GPRESSAVG: 891200 80.6629 -1.05661 -37.7912 -17.247 -197.239 -29.9727 -22.3107 -30.5833 -27.3602 ENERGY: 891200 2845.0731 12586.4243 6633.1937 267.3286 -120942.7937 1366.5757 0.0000 0.0000 31835.8007 -65408.3977 310.0123 -65188.5780 -65181.5695 310.4991 187.3964 179.5316 458697.8605 -45.7540 -47.9788 PRESSURE: 891250 187.83 -347.858 -140.698 -347.858 22.1742 -208.3 -140.698 -208.3 259.828 GPRESSURE: 891250 181.165 -329.849 -173.836 -243.65 78.3603 -124.901 -122.595 -178.623 280.739 PRESSAVG: 891250 220.246 -100.77 46.2201 -100.77 -91.3232 -29.2084 46.2201 -29.2084 76.5299 GPRESSAVG: 891250 223.163 -90.5885 48.2027 -102.368 -92.2313 -38.7874 35.5317 -20.3931 73.8958 ENERGY: 891250 2850.2131 12484.4702 6563.2095 281.6414 -121016.9481 1338.7541 0.0000 0.0000 32086.4229 -65412.2370 312.4528 -65194.9419 -65178.3059 310.4202 156.6106 180.0884 458826.6781 68.4841 68.2757 PRESSURE: 891300 -239.01 -196.605 12.0574 -196.605 -455.241 217.753 12.0574 217.753 -717.241 GPRESSURE: 891300 -408.481 -135.072 318.548 -173.146 -304.73 180.961 -29.8902 17.4242 -572.016 PRESSAVG: 891300 -1.26164 -88.2789 1.70966 -88.2789 -4.25788 -46.5266 1.70966 -46.5266 -74.8538 GPRESSAVG: 891300 -2.48978 -90.4141 10.6529 -87.4325 -2.87288 -42.1762 3.43099 -56.3017 -73.2973 ENERGY: 891300 2973.4141 12305.0163 6541.1679 254.4779 -120814.6724 1379.0692 0.0000 0.0000 31864.4715 -65497.0556 310.2915 -65274.5537 -65281.1495 310.3647 -470.4973 -428.4089 459120.7521 -26.7911 -26.2200 PRESSURE: 891350 570.358 -68.5529 -54.5359 -68.5529 -95.4347 28.849 -54.5359 28.849 252.284 GPRESSURE: 891350 631.853 -60.2342 -52.0995 5.73057 -88.9397 80.4239 -116.949 -36.914 198.93 PRESSAVG: 891350 142.483 11.861 -21.797 11.861 74.4163 -24.3857 -21.797 -24.3857 -2.85848 GPRESSAVG: 891350 141.881 18.7847 -28.7941 7.15641 74.1313 -10.99 -13.8998 -27.1096 0.601963 ENERGY: 891350 2881.5304 12481.6070 6605.9771 259.1001 -120860.2178 1274.0510 0.0000 0.0000 31983.0141 -65374.9381 311.4458 -65153.4862 -65154.4005 309.9130 242.4024 247.2814 458623.9130 71.3470 72.2049 PRESSURE: 891400 74.8393 100.026 -101.915 100.026 -522.061 -0.56516 -101.915 -0.56516 -376.138 GPRESSURE: 891400 153.886 -73.5328 9.0142 31.5166 -477.66 32.2416 -111.025 21.4896 -423.952 PRESSAVG: 891400 113.913 -21.0118 -68.1206 -21.0118 124.868 47.1977 -68.1206 47.1977 200.182 GPRESSAVG: 891400 116.454 -30.5981 -71.8462 -14.6851 121.046 36.7527 -76.8734 62.9573 202.008 ENERGY: 891400 2877.8826 12555.5935 6553.5739 270.9986 -120651.9039 1162.7741 0.0000 0.0000 31895.1822 -65335.8989 310.5905 -65113.8457 -65118.6644 310.6193 -274.4534 -249.2421 458880.2731 146.3213 146.5025 PRESSURE: 891450 -46.5111 -218.523 328.449 -218.523 -181.056 54.4401 328.449 54.4401 -151.671 GPRESSURE: 891450 -14.4033 -166.63 292.355 -317.927 -208.833 64.171 342.045 48.4823 -63.5693 PRESSAVG: 891450 -2.53516 -30.48 -30.3036 -30.48 -61.8642 10.5838 -30.3036 10.5838 -11.6934 GPRESSAVG: 891450 0.879733 -21.4158 -29.791 -42.8701 -61.673 24.058 -19.9729 6.65578 -7.13821 ENERGY: 891450 2877.6103 12718.7489 6551.7643 264.3406 -120806.9696 1195.3366 0.0000 0.0000 31852.7245 -65346.4445 310.1771 -65123.6230 -65126.0057 310.6685 -126.4126 -95.6019 458691.5402 -25.3643 -22.6438 PRESSURE: 891500 411.386 -67.5085 40.6763 -67.5085 -451.209 -170.51 40.6763 -170.51 -166.767 GPRESSURE: 891500 513.922 75.1325 57.1074 143.749 -435.422 -218.673 -74.7981 -38.0271 -223.36 PRESSAVG: 891500 96.0329 -77.4002 -37.655 -77.4002 -11.4863 32.9305 -37.655 32.9305 41.7309 GPRESSAVG: 891500 92.9007 -79.1048 -36.4852 -76.9704 -7.47336 31.8849 -35.6974 33.6538 38.8369 TIMING: 891500 CPU: 4024.86, 0.0288639/step Wall: 4024.86, 0.0288639/step, 0.885961 hours remaining, 81601 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 891500 2918.1398 12464.2652 6562.3212 256.3096 -120718.1103 1416.9574 0.0000 0.0000 31932.3833 -65167.7338 310.9528 -64943.7554 -64953.0316 311.6285 -68.8633 -48.2866 459295.0874 42.0925 41.4214 PRESSURE: 891550 121.756 -215.013 -29.2276 -215.013 15.4396 62.2783 -29.2276 62.2783 102.938 GPRESSURE: 891550 102.311 -202.911 103.849 -48.9023 48.5063 11.9866 -57.8096 54.6805 190.267 PRESSAVG: 891550 53.7799 39.9154 5.49358 39.9154 -74.3593 -52.4825 5.49358 -52.4825 -44.5728 GPRESSAVG: 891550 49.9058 40.6787 11.2503 52.5662 -74.0971 -55.5755 12.4693 -55.2801 -46.2845 ENERGY: 891550 2883.5034 12364.9896 6562.8026 259.7751 -120717.6421 1387.4721 0.0000 0.0000 31982.7822 -65276.3169 311.4435 -65055.3054 -65049.2326 310.5646 80.0445 113.6950 459330.4181 -21.7174 -23.4919 PRESSURE: 891600 -709.542 -19.974 31.0081 -19.974 -12.1262 -257.091 31.0081 -257.091 154.357 GPRESSURE: 891600 -612.079 -66.0434 130.605 -12.1427 -10.2976 -177.69 -4.40433 -291.629 143.431 PRESSAVG: 891600 5.49424 -2.45568 -88.4916 -2.45568 -16.0857 -76.0254 -88.4916 -76.0254 -40.7008 GPRESSAVG: 891600 7.64871 -13.1753 -89.6594 -6.50958 -18.5148 -78.9902 -105.828 -78.1619 -36.7182 ENERGY: 891600 2886.5733 12544.4666 6554.7525 273.2717 -120750.9075 1346.3519 0.0000 0.0000 31852.4407 -65293.0509 310.1743 -65069.3433 -65074.3794 311.0854 -189.1035 -159.6485 459127.3196 -17.0974 -15.8615 PRESSURE: 891650 -32.0307 15.1017 -141.298 15.1017 86.8473 28.3197 -141.298 28.3197 0.39253 GPRESSURE: 891650 -40.9682 -8.43384 -212.089 -39.7697 206.619 -35.9021 -149.73 63.2253 -12.3756 PRESSAVG: 891650 32.8433 -18.6573 149.486 -18.6573 175.907 -28.0838 149.486 -28.0838 27.6052 GPRESSAVG: 891650 31.3262 -19.6464 134.319 -22.7729 174.311 -10.8248 158.189 -31.2529 23.8149 ENERGY: 891650 2877.4896 12548.6960 6551.4344 246.0115 -120648.1066 1290.2765 0.0000 0.0000 31884.5872 -65249.6113 310.4873 -65034.4521 -65007.6542 310.4740 18.4031 51.0916 459686.8442 78.7850 76.4841 PRESSURE: 891700 -32.993 259.649 118.125 259.649 -96.3587 176.163 118.125 176.163 -334.257 GPRESSURE: 891700 -84.856 274.847 4.62438 217.691 76.3577 140.208 70.248 202.021 -374.382 PRESSAVG: 891700 117.999 40.1325 107.443 40.1325 49.2112 -15.51 107.443 -15.51 25.3125 GPRESSAVG: 891700 119.559 50.8311 111.375 43.1055 50.8481 -26.8787 101.026 -12.4336 25.0715 ENERGY: 891700 2885.6375 12540.9606 6525.1035 278.2885 -120437.7550 1102.4006 0.0000 0.0000 31991.8010 -65113.5634 311.5314 -64889.5229 -64896.2411 311.4621 -154.5363 -127.6268 459441.4455 64.1743 65.1595 PRESSURE: 891750 -221.205 173.44 115.921 173.44 102.695 291.645 115.921 291.645 -465.741 GPRESSURE: 891750 -210.516 202.394 58.4052 94.2413 158.458 352.26 124.968 304.445 -482.854 PRESSAVG: 891750 103.225 24.9119 103.645 24.9119 -126.369 45.2537 103.645 45.2537 3.54706 GPRESSAVG: 891750 105.285 18.1958 107.068 37.3706 -125.913 53.966 109.861 36.2176 0.9189 ENERGY: 891750 2945.8835 12435.3229 6501.9311 266.1157 -120736.3867 1366.2703 0.0000 0.0000 31968.2216 -65252.6416 311.3018 -65028.6615 -65031.7522 311.2929 -194.7502 -178.3042 459451.4399 -6.5324 -6.5698 PRESSURE: 891800 160.964 -38.5642 -5.69859 -38.5642 -269.839 -0.229016 -5.69859 -0.229016 9.71908 GPRESSURE: 891800 129 -29.3571 -3.8028 -21.0173 -307.111 -22.1796 -12.4693 -6.01462 144.944 PRESSAVG: 891800 -24.3636 -36.9697 58.1477 -36.9697 -142.144 -11.9838 58.1477 -11.9838 -5.65433 GPRESSAVG: 891800 -29.1687 -35.8153 64.679 -41.9647 -144.035 -14.7225 52.1666 -0.827707 1.65587 ENERGY: 891800 2892.8533 12420.5893 6573.5436 271.8509 -120696.2489 1297.7619 0.0000 0.0000 31897.7771 -65341.8728 310.6158 -65122.6816 -65107.9198 309.8674 -33.0519 -11.0559 459721.8208 -57.3873 -57.1826 PRESSURE: 891850 -599.738 -474.816 -95.3259 -474.816 -56.6779 -114.293 -95.3259 -114.293 -191.837 GPRESSURE: 891850 -508.309 -376.783 -78.4445 -468.105 28.8581 -347.903 -50.313 -172.244 -296.693 PRESSAVG: 891850 53.9341 -36.6553 86.6446 -36.6553 -69.4163 45.2031 86.6446 45.2031 59.4343 GPRESSAVG: 891850 63.0685 -36.4343 84.1437 -34.3788 -69.8631 35.438 92.4457 40.9802 56.4906 ENERGY: 891850 2991.9717 12607.3732 6560.6761 273.4169 -120994.0754 1488.4831 0.0000 0.0000 31759.3432 -65312.8112 309.2677 -65087.5406 -65098.7150 310.1627 -282.7512 -258.7143 459196.1094 14.6507 16.5653 PRESSURE: 891900 -347.844 -103.334 -196.481 -103.334 -103.195 37.1613 -196.481 37.1613 -343.549 GPRESSURE: 891900 -520.014 -73.9109 -112.021 -95.4936 9.64646 226.815 -207.912 -104.931 -212.935 PRESSAVG: 891900 -68.9815 53.5339 -32.8872 53.5339 8.63141 -22.0841 -32.8872 -22.0841 39.578 GPRESSAVG: 891900 -81.354 48.775 -32.4301 52.6865 17.1342 -17.66 -36.782 -17.0899 40.3383 ENERGY: 891900 2897.0417 12453.0507 6596.6213 281.7551 -120821.9897 1302.7882 0.0000 0.0000 31884.5335 -65406.1992 310.4868 -65183.7879 -65184.0661 310.7413 -264.8626 -241.1009 459915.9791 -6.9240 -7.9605 PRESSURE: 891950 566.013 150.124 173.785 150.124 17.845 45.5681 173.785 45.5681 -553.248 GPRESSURE: 891950 660.291 192.839 119.93 222.373 -109.42 130.016 318.177 -57.5017 -433.936 PRESSAVG: 891950 -65.8181 12.5453 94.1129 12.5453 -37.105 -34.7913 94.1129 -34.7913 -58.1539 GPRESSAVG: 891950 -66.076 15.7421 102.869 16.028 -44.2656 -27.1486 94.3915 -38.494 -55.6506 ENERGY: 891950 2873.1193 12480.6308 6518.5368 269.9883 -120877.3090 1299.0604 0.0000 0.0000 31919.6309 -65516.3426 310.8286 -65294.8648 -65294.0985 310.2436 10.2035 38.9781 459522.8889 -53.6923 -55.3308 WRITING COORDINATES TO DCD FILE AT STEP 892000 WRITING COORDINATES TO RESTART FILE AT STEP 892000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 892000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 892000 -582.309 -176.928 -131.609 -176.928 26.5224 -15.8926 -131.609 -15.8926 27.7712 GPRESSURE: 892000 -512.113 -209.004 -73.5347 -103.49 60.7751 -51.5765 -50.2706 102.359 -7.23628 PRESSAVG: 892000 148.241 -73.206 23.4034 -73.206 31.2241 86.3842 23.4034 86.3842 43.4167 GPRESSAVG: 892000 160.017 -69.8631 22.4397 -74.6519 22.5165 77.2539 16.7583 86.4836 41.0051 TIMING: 892000 CPU: 4039.3, 0.0288853/step Wall: 4039.3, 0.0288853/step, 0.882607 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: 892000 2900.1035 12482.5418 6477.0342 263.8665 -120656.4578 1374.7383 0.0000 0.0000 31651.5585 -65506.6150 308.2181 -65282.3685 -65294.0055 309.5575 -176.0052 -152.8582 459660.2290 74.2939 74.5128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 892000 PRESSURE: 892050 85.0829 125.353 91.6649 125.353 59.6139 193.295 91.6649 193.295 -152.936 GPRESSURE: 892050 66.0709 128.206 -15.7246 124.182 44.4608 284.292 181.873 -28.1211 -116.725 PRESSAVG: 892050 -28.7809 -0.573523 -30.7137 -0.573523 -8.76489 -12.2771 -30.7137 -12.2771 -77.9024 GPRESSAVG: 892050 -37.5538 -10.7624 -38.4203 4.90526 -7.39996 -3.17622 -26.4699 -20.182 -68.1832 ENERGY: 892050 2869.0676 12319.3325 6537.1135 263.0428 -120680.6230 1362.2494 0.0000 0.0000 31788.4768 -65541.3404 309.5514 -65323.1233 -65311.6709 309.9002 -2.7462 -2.0644 459986.1207 -38.4827 -37.7123 PRESSURE: 892100 -159.586 57.1207 114.635 57.1207 -463.114 152.192 114.635 152.192 -245.769 GPRESSURE: 892100 -165.803 11.2461 -11.1799 134.801 -396.549 129.121 140.926 143.371 -249.393 PRESSAVG: 892100 -81.0427 -22.5244 -53.6816 -22.5244 -279.457 68.5718 -53.6816 68.5718 -22.2516 GPRESSAVG: 892100 -79.2699 -13.594 -53.319 -25.4733 -278.081 60.916 -53.9708 70.8024 -26.6613 ENERGY: 892100 2865.3099 12408.4052 6520.9035 253.7447 -120720.6147 1219.0781 0.0000 0.0000 31867.0060 -65586.1673 310.3161 -65365.3911 -65366.2467 309.4714 -289.4898 -270.5819 459406.9792 -127.5838 -128.0042 PRESSURE: 892150 -13.2117 -319.735 209.634 -319.735 -602.077 91.0717 209.634 91.0717 -111.174 GPRESSURE: 892150 65.8875 -365.57 94.1329 -236.267 -559.423 131.666 215.874 173.293 -177.416 PRESSAVG: 892150 -8.8106 110.938 45.1325 110.938 -243.181 26.0976 45.1325 26.0976 25.72 GPRESSAVG: 892150 -11.826 122.077 47.6407 99.9899 -240.285 29.5942 49.6907 32.3178 25.5608 ENERGY: 892150 2847.6283 12515.9300 6561.4372 252.2813 -120786.1867 1273.2327 0.0000 0.0000 31699.2511 -65636.4261 308.6826 -65413.5131 -65421.4659 310.0456 -242.1542 -223.6505 459606.5102 -75.4240 -75.5166 PRESSURE: 892200 -41.8902 -150.898 184.436 -150.898 -248.204 127.352 184.436 127.352 374.688 GPRESSURE: 892200 -45.154 -126.828 55.4579 -82.4777 -182.507 68.7071 112.212 199.714 404.063 PRESSAVG: 892200 -12.6099 -123.457 43.9783 -123.457 -48.8106 24.4355 43.9783 24.4355 -52.2655 GPRESSAVG: 892200 -7.43706 -128.643 43.119 -119.615 -53.3505 24.6511 39.7132 2.21405 -56.3559 ENERGY: 892200 2871.3761 12512.2696 6534.9702 260.8511 -121096.4556 1479.3369 0.0000 0.0000 31756.1770 -65681.4748 309.2369 -65458.0825 -65467.8927 309.4896 28.1977 58.8007 459066.7412 -37.8953 -39.0478 PRESSURE: 892250 -349.239 128.837 192.292 128.837 22.0301 3.84182 192.292 3.84182 -152.265 GPRESSURE: 892250 -261.538 104.857 178.178 88.9395 104.635 11.1393 182.717 47.6492 -221.83 PRESSAVG: 892250 9.48333 11.833 -31.7945 11.833 -106.101 129.724 -31.7945 129.724 -22.8459 GPRESSAVG: 892250 3.41893 13.4466 -26.642 9.3722 -104.326 130.071 -26.1831 136.572 -19.9253 ENERGY: 892250 2862.9420 12291.7474 6589.6875 245.4073 -120801.2701 1339.2915 0.0000 0.0000 31812.5168 -65659.6776 309.7855 -65441.7868 -65429.4233 309.9254 -159.8249 -126.2441 459008.4693 -39.8213 -40.2774 PRESSURE: 892300 174.159 -51.3965 -89.3538 -51.3965 253.935 -24.772 -89.3538 -24.772 607.06 GPRESSURE: 892300 124.535 66.9207 -12.2188 -61.7542 293.804 62.6236 -213.067 -213.758 664.722 PRESSAVG: 892300 53.9691 -44.9967 -25.6228 -44.9967 -113.148 7.3119 -25.6228 7.3119 -4.75897 GPRESSAVG: 892300 63.2837 -40.0575 -22.6232 -45.9623 -113.517 3.257 -24.9165 9.19023 -6.7702 ENERGY: 892300 2787.2988 12340.0680 6552.7951 246.4608 -121122.8423 1570.5439 0.0000 0.0000 31882.3607 -65743.3151 310.4657 -65522.5906 -65522.2233 308.9796 345.0512 361.0203 458331.3405 -21.3128 -19.0010 PRESSURE: 892350 379.037 57.2998 185.904 57.2998 270.783 -184.617 185.904 -184.617 -76.175 GPRESSURE: 892350 277.77 -106.128 161.432 46.7048 406.782 -317.841 154.941 -272.008 -31.6707 PRESSAVG: 892350 60.0545 27.7173 -5.28132 27.7173 142.568 34.4443 -5.28132 34.4443 54.8965 GPRESSAVG: 892350 56.3388 29.3895 -12.4609 29.9323 144.518 33.6273 1.82493 29.2034 51.5201 ENERGY: 892350 2840.7623 12410.5491 6551.6713 245.5999 -120936.8762 1409.5928 0.0000 0.0000 31733.6784 -65745.0224 309.0178 -65523.1965 -65526.7682 309.4043 191.2149 217.6272 458578.9553 85.8396 84.1257 LDB: TIME 4057.68 LOAD: AVG 2.66004 MAX 2.8365 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.807797 LDB: TIME 4057.68 LOAD: AVG 2.66004 MAX 2.71314 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.807797 PRESSURE: 892400 319.971 -315.805 -25.8565 -315.805 -74.0029 -371.933 -25.8565 -371.933 -483.538 GPRESSURE: 892400 293.317 -365.054 -39.0037 -207.046 -64.2457 -402.541 -135.259 -250.699 -410.139 PRESSAVG: 892400 66.943 -131.674 -7.57915 -131.674 -16.973 6.67699 -7.57915 6.67699 -57.3304 GPRESSAVG: 892400 68.4314 -141.901 -5.74563 -126.309 -16.6371 8.50591 -19.7134 11.1918 -49.9935 ENERGY: 892400 2860.3907 12603.3088 6558.3030 274.6684 -120875.5015 1163.3527 0.0000 0.0000 31567.0340 -65848.4439 307.3951 -65627.7960 -65626.4069 309.0164 -79.1899 -60.3558 459389.3850 -2.4535 0.6003 PRESSURE: 892450 -115.768 -192.828 108.286 -192.828 -238.125 -8.2061 108.286 -8.2061 -70.7716 GPRESSURE: 892450 -82.4728 -44.4623 123.2 -144.145 -242.897 64.1786 106.542 189.54 -63.7049 PRESSAVG: 892450 -59.7077 6.25779 -10.8225 6.25779 -87.3344 -35.8996 -10.8225 -35.8996 13.4261 GPRESSAVG: 892450 -46.0956 8.04797 -7.46743 -0.530159 -96.8503 -18.9532 9.19736 -38.7317 5.632 ENERGY: 892450 2968.2278 12346.6218 6584.2875 262.1550 -120921.8641 1268.3818 0.0000 0.0000 31641.9486 -65850.2415 308.1246 -65629.4895 -65630.2147 308.3320 -141.5547 -129.6916 459185.1168 -44.5387 -45.7713 PRESSURE: 892500 31.0816 92.4906 -110.732 92.4906 191.061 25.1327 -110.732 25.1327 -274.384 GPRESSURE: 892500 -8.17479 91.8406 -66.0532 15.5403 180.886 151.157 -212.219 -275.183 -159.516 PRESSAVG: 892500 -40.3446 73.991 -100.407 73.991 -154.775 21.7407 -100.407 21.7407 -95.024 GPRESSAVG: 892500 -40.8841 78.6228 -97.4039 68.6451 -159.423 16.1631 -104.71 13.6511 -87.6737 TIMING: 892500 CPU: 4053.84, 0.0290748/step Wall: 4053.84, 0.0290748/step, 0.884359 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: 892500 2825.5944 12442.6398 6516.1717 259.0067 -121079.7111 1426.4190 0.0000 0.0000 31660.6947 -65949.1847 308.3071 -65732.8552 -65717.7738 308.3787 -17.4138 4.3986 459567.5180 -96.7147 -95.9935 PRESSURE: 892550 128.036 37.5065 -169.073 37.5065 -38.7391 232.089 -169.073 232.089 178.789 GPRESSURE: 892550 60.9126 67.8598 -135.167 15.0235 35.3635 150.362 -3.92959 277.135 197.313 PRESSAVG: 892550 4.10315 164.213 -79.4954 164.213 51.3893 36.9756 -79.4954 36.9756 -9.51281 GPRESSAVG: 892550 -1.78369 159.217 -82.0823 167.732 52.4302 23.1455 -72.7684 45.2406 -4.57371 ENERGY: 892550 2906.3900 12372.3738 6629.9269 255.5115 -121149.9745 1525.8005 0.0000 0.0000 31611.9435 -65848.0283 307.8324 -65629.6055 -65625.4262 308.6545 89.3617 97.8632 458630.4100 15.3265 15.3576 PRESSURE: 892600 200.86 -96.8443 -93.0542 -96.8443 -182.862 -233.7 -93.0542 -233.7 -440.352 GPRESSURE: 892600 226.563 -37.5425 -5.60682 -210.092 -109.817 -280.039 -62.9572 20.0786 -469.724 PRESSAVG: 892600 45.8884 4.66487 -51.5815 4.66487 -149.189 26.9751 -51.5815 26.9751 26.4233 GPRESSAVG: 892600 50.9536 10.3872 -46.0883 15.5605 -144.153 29.3603 -65.5465 29.8587 18.7833 ENERGY: 892600 2813.1872 12577.0454 6548.2181 266.5450 -121093.3339 1406.7122 0.0000 0.0000 31512.9131 -65968.7129 306.8680 -65748.3266 -65751.7546 308.3768 -140.7844 -117.6592 459484.4931 -25.6258 -24.8053 PRESSURE: 892650 -413.47 32.3404 -4.16023 32.3404 -167.322 -38.7812 -4.16023 -38.7812 135.655 GPRESSURE: 892650 -344.894 -34.387 -93.362 49.0756 -248.035 -3.7241 11.8252 -9.85397 182.76 PRESSAVG: 892650 -152.812 -37.8953 -31.5837 -37.8953 -78.4188 30.267 -31.5837 30.267 -25.9278 GPRESSAVG: 892650 -158.123 -41.2413 -34.7124 -52.1874 -74.6233 25.5333 -27.2415 23.2072 -17.6081 ENERGY: 892650 2862.1769 12411.6569 6553.5656 247.9231 -120961.7106 1400.2239 0.0000 0.0000 31541.1563 -65945.0079 307.1431 -65728.2007 -65717.1260 308.1824 -148.3789 -136.7230 459806.0344 -85.7194 -83.4515 PRESSURE: 892700 -204.035 -211.049 -114.048 -211.049 -78.8964 203.015 -114.048 203.015 -167.237 GPRESSURE: 892700 -101.856 -88.1198 -102.693 -172.755 -30.1215 176.997 -68.2608 320.583 -153.548 PRESSAVG: 892700 -173.543 86.3066 -173.961 86.3066 -36.6463 -88.7408 -173.961 -88.7408 -22.5376 GPRESSAVG: 892700 -163.656 100.304 -175.873 83.6078 -42.1394 -80.2202 -167.504 -86.024 -20.936 ENERGY: 892700 2778.7073 12315.9857 6591.2297 255.2917 -120713.5077 1216.3670 0.0000 0.0000 31802.7063 -65753.2200 309.6900 -65540.0830 -65518.5271 307.8657 -150.0558 -95.1750 459744.0230 -77.5756 -75.5772 PRESSURE: 892750 162.003 75.5422 10.4007 75.5422 160.664 87.6996 10.4007 87.6996 205.931 GPRESSURE: 892750 244.691 152.617 -17.5761 187.21 285.48 -10.3979 7.34703 42.4477 66.5018 PRESSAVG: 892750 13.7319 -82.0375 -32.4448 -82.0375 -3.77803 145.925 -32.4448 145.925 31.5125 GPRESSAVG: 892750 7.08735 -87.327 -20.993 -69.8686 7.01163 146.743 -40.3377 149.723 27.7843 ENERGY: 892750 2845.5296 12435.2026 6586.6524 278.7012 -121260.1079 1642.1762 0.0000 0.0000 31815.9387 -65655.9072 309.8188 -65436.1347 -65435.7558 309.8879 176.1994 198.8908 458694.5283 13.8221 13.9611 PRESSURE: 892800 103.428 10.6416 31.0803 10.6416 17.1834 14.5829 31.0803 14.5829 97.5738 GPRESSURE: 892800 140.987 -10.663 -21.4334 112.094 -31.0781 6.15416 46.9637 73.5958 216.986 PRESSAVG: 892800 161.648 86.4735 -19.5352 86.4735 -65.958 148.668 -19.5352 148.668 -56.3166 GPRESSAVG: 892800 169.403 79.6231 -31.1737 90.6302 -64.609 144.076 -21.5243 146.569 -60.9 ENERGY: 892800 2814.0840 12429.1302 6557.6486 268.6381 -120902.8364 1326.8624 0.0000 0.0000 31791.7935 -65714.6796 309.5837 -65497.5630 -65487.2509 309.6862 72.7285 108.9649 459633.2854 13.1245 14.6312 PRESSURE: 892850 -65.9981 160.614 -83.415 160.614 -21.9879 -121.298 -83.415 -121.298 25.3682 GPRESSURE: 892850 -81.9404 185.877 100.661 134.335 86.5314 -212.37 -90.9381 -192.03 32.1363 PRESSAVG: 892850 60.3416 -38.0672 -10.6174 -38.0672 -131.634 -52.3959 -10.6174 -52.3959 -119.702 GPRESSAVG: 892850 56.2327 -42.9733 2.50667 -36.4666 -135.99 -59.2129 -8.20109 -48.2615 -111.083 ENERGY: 892850 2883.6212 12457.0637 6555.9835 249.1821 -120503.7660 1146.8233 0.0000 0.0000 31745.4781 -65465.6142 309.1327 -65244.8388 -65251.1258 309.1239 -20.8726 12.2424 459678.2580 -63.6648 -63.6133 PRESSURE: 892900 -79.3128 -46.174 -388.726 -46.174 -132.999 52.0356 -388.726 52.0356 -444.145 GPRESSURE: 892900 109.959 -4.79523 -388.661 25.8524 -269.935 95.6593 -269.543 97.6995 -425.773 PRESSAVG: 892900 70.3729 77.8354 48.4296 77.8354 -30.2516 -13.6644 48.4296 -13.6644 4.39936 GPRESSAVG: 892900 69.5844 94.2849 41.9389 62.3672 -29.9804 -7.96266 41.0084 -6.43769 -0.0080813 ENERGY: 892900 2956.9127 12471.6239 6527.3541 265.7481 -120681.3541 1267.1054 0.0000 0.0000 31752.9388 -65439.6711 309.2054 -65219.1401 -65218.3554 309.8426 -218.8188 -195.2495 459733.0390 14.8402 13.1986 PRESSURE: 892950 111.062 -83.9704 -320.197 -83.9704 -19.5695 80.9953 -320.197 80.9953 305.773 GPRESSURE: 892950 166.631 -1.08522 -269.752 -65.1687 -55.1661 -17.3673 -290.381 113.841 262.5 PRESSAVG: 892950 99.625 12.5755 -108.204 12.5755 -1.74347 92.9778 -108.204 92.9778 -34.2924 GPRESSAVG: 892950 100.736 -0.994618 -110.727 15.7085 -7.36668 107.7 -95.8035 78.779 -32.2533 ENERGY: 892950 2802.9229 12655.3958 6520.3043 255.5916 -120957.4650 1403.3097 0.0000 0.0000 31841.7124 -65478.2283 310.0698 -65253.2510 -65269.6424 309.4422 132.4217 124.6551 459170.8604 21.1964 20.3720 PRESSURE: 893000 368.022 106.63 157.778 106.63 -142.243 154.686 157.778 154.686 -235.981 GPRESSURE: 893000 406.475 159.086 160.948 147.261 -62.2032 45.2085 89.499 57.2914 -271.285 PRESSAVG: 893000 181.085 -14.4294 2.63657 -14.4294 59.8704 34.4934 2.63657 34.4934 -4.27237 GPRESSAVG: 893000 183.639 -9.86085 -1.41894 -10.162 65.6121 24.1909 10.8979 46.9312 -9.60746 TIMING: 893000 CPU: 4068.33, 0.0289783/step Wall: 4068.33, 0.0289783/step, 0.877399 hours remaining, 81841 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 893000 2862.7757 12386.4900 6555.2498 251.0770 -121025.5240 1427.7297 0.0000 0.0000 31979.5225 -65562.6793 311.4118 -65342.0123 -65342.9122 311.0689 -3.4008 24.3288 459186.7968 78.8944 79.8811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 893000 WRITING COORDINATES TO DCD FILE AT STEP 893000 WRITING COORDINATES TO RESTART FILE AT STEP 893000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 893000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 893050 45.2768 29.4776 -160.587 29.4776 -269.591 7.2603 -160.587 7.2603 -417.732 GPRESSURE: 893050 42.3295 -26.1073 -154.3 16.416 -313.755 9.87394 -83.632 96.7741 -310.434 PRESSAVG: 893050 246.717 39.7182 128.184 39.7182 67.1246 57.5382 128.184 57.5382 45.455 GPRESSAVG: 893050 249.898 46.8053 129.071 33.3952 69.5176 60.0423 110.151 42.5689 46.5764 ENERGY: 893050 2851.7004 12380.2096 6501.4844 271.6461 -120886.6935 1470.0190 0.0000 0.0000 31864.3656 -65547.2683 310.2904 -65326.9518 -65324.0627 310.2428 -214.0152 -193.9531 459466.9054 119.7656 121.9973 PRESSURE: 893100 -112.121 -103.399 142.344 -103.399 -19.2148 -92.152 142.344 -92.152 308.363 GPRESSURE: 893100 -110.405 -125.535 -101.737 -162.936 113.443 -106.874 186.318 -103.655 273.115 PRESSAVG: 893100 109.289 -69.8846 -14.8301 -69.8846 168.319 19.0242 -14.8301 19.0242 2.47614 GPRESSAVG: 893100 103.164 -86.3643 -8.36826 -64.4641 175.112 14.3837 -11.4953 33.4328 5.80032 ENERGY: 893100 2926.3060 12404.5911 6516.7242 257.1252 -121069.5047 1538.0549 0.0000 0.0000 31854.4229 -65572.2804 310.1936 -65348.5383 -65358.5045 309.4963 59.0091 92.0509 459923.5469 93.3612 94.6921 PRESSURE: 893150 -57.5666 -7.45965 193.372 -7.45965 -119.798 76.2683 193.372 76.2683 -51.7209 GPRESSURE: 893150 -8.09978 5.67203 287.438 -34.6764 -146.703 81.0887 235.559 104.678 -35.987 PRESSAVG: 893150 70.3994 24.4848 -38.4539 24.4848 111.899 117.751 -38.4539 117.751 40.2617 GPRESSAVG: 893150 77.6979 30.5995 -38.4398 23.5026 112.394 114.778 -42.2371 109.073 33.6847 ENERGY: 893150 2851.2023 12480.1784 6573.4617 238.4235 -120992.6078 1389.9248 0.0000 0.0000 31702.1258 -65757.2912 308.7106 -65533.3987 -65541.2927 308.6464 -76.3619 -63.5966 460575.2730 74.1866 74.5922 PRESSURE: 893200 196.244 -215.105 -197.288 -215.105 112.224 -59.6317 -197.288 -59.6317 -466.104 GPRESSURE: 893200 191.209 -247.625 -276.414 -249.326 62.1373 15.0791 -53.3045 -11.6955 -323.279 PRESSAVG: 893200 -63.1709 12.6243 -45.4886 12.6243 -24.3937 81.4476 -45.4886 81.4476 -59.8999 GPRESSAVG: 893200 -65.9591 17.0893 -52.8323 10.7385 -35.7824 85.9578 -40.1074 85.5441 -47.1266 ENERGY: 893200 2866.1707 12397.8209 6557.1958 254.7300 -120966.1538 1502.4558 0.0000 0.0000 31703.9863 -65683.7944 308.7287 -65459.2904 -65473.8192 308.1328 -52.5450 -23.3109 460356.7750 -49.1548 -49.6227 PRESSURE: 893250 209.341 -215.041 40.0265 -215.041 -102.446 96.8015 40.0265 96.8015 297.386 GPRESSURE: 893250 279.112 -217.431 58.9464 -184.311 -16.231 108.952 56.048 156.447 205.136 PRESSAVG: 893250 -50.9042 -6.22145 -68.7535 -6.22145 -1.92805 72.6839 -68.7535 72.6839 65.3351 GPRESSAVG: 893250 -50.2246 4.02086 -62.7967 -13.2839 3.78614 79.9759 -61.8386 78.8718 55.2142 ENERGY: 893250 2861.4641 12437.6515 6538.5398 270.3784 -121022.9602 1524.2158 0.0000 0.0000 31789.6802 -65601.0303 309.5631 -65376.8160 -65388.3515 308.9990 134.7601 156.0055 460603.2521 4.1676 2.9252 PRESSURE: 893300 -540.428 -104.555 -45.7894 -104.555 -38.6558 -78.8086 -45.7894 -78.8086 49.7226 GPRESSURE: 893300 -400.147 -235.017 104.191 -115.362 -52.0513 -31.4628 83.4788 -144.604 -31.5835 PRESSAVG: 893300 -91.7217 -38.4711 37.7868 -38.4711 54.197 -42.3856 37.7868 -42.3856 33.6444 GPRESSAVG: 893300 -82.8968 -54.3613 37.1742 -27.9269 60.5105 -45.5618 30.7471 -51.0292 28.1793 ENERGY: 893300 2827.2537 12506.6014 6550.7313 249.2090 -120829.7518 1168.3295 0.0000 0.0000 31785.1900 -65742.4370 309.5194 -65520.8967 -65520.1317 309.0164 -176.4537 -161.2605 459593.7889 -1.2934 1.9310 PRESSURE: 893350 -262.27 -275.013 -33.6357 -275.013 -1.72775 56.4515 -33.6357 56.4515 29.5913 GPRESSURE: 893350 -203.754 -321.014 -37.7768 -201.744 -110.777 61.1081 -48.2831 110.573 124.364 PRESSAVG: 893350 -97.9395 67.7295 20.4085 67.7295 -90.3284 -37.5725 20.4085 -37.5725 -76.1479 GPRESSAVG: 893350 -102.539 72.3322 20.3423 58.0046 -103.417 -45.0565 22.6162 -34.4713 -59.4738 ENERGY: 893350 2881.3880 12386.6919 6553.4625 259.6047 -120992.8553 1354.4051 0.0000 0.0000 31752.8035 -65804.4997 309.2040 -65584.7078 -65577.0950 309.1874 -78.1354 -63.3894 459599.7578 -88.1386 -88.4766 PRESSURE: 893400 -224.216 49.6967 210.735 49.6967 -275.472 -143.257 210.735 -143.257 24.9953 GPRESSURE: 893400 -138.793 61.0105 148.176 -20.1837 -225.837 -51.2441 152.518 14.8538 -35.9913 PRESSAVG: 893400 -66.9876 14.4765 4.3209 14.4765 -131.707 -108.334 4.3209 -108.334 -22.922 GPRESSAVG: 893400 -67.1956 15.7745 -0.042735 25.331 -125.597 -91.5082 1.35473 -113.152 -32.8913 ENERGY: 893400 2891.6655 12485.8064 6495.8390 259.5819 -121140.3531 1519.2536 0.0000 0.0000 31613.1635 -65875.0432 307.8443 -65654.9310 -65646.8186 309.0579 -158.2310 -133.5403 459827.8452 -73.8722 -75.2279 PRESSURE: 893450 -5.78641 -246.928 -269.439 -246.928 -144.47 99.7681 -269.439 99.7681 -311.862 GPRESSURE: 893450 -29.7732 -239.482 -22.5785 -141.526 -143.819 89.787 -321.805 23.4677 -213.962 PRESSAVG: 893450 40.1567 -132.399 -69.5136 -132.399 144.955 92.7745 -69.5136 92.7745 -47.5596 GPRESSAVG: 893450 38.4442 -135.08 -69.3124 -127.391 141.66 83.7709 -74.0709 97.7089 -46.763 ENERGY: 893450 2862.4973 12498.2711 6521.2920 267.0287 -120964.9957 1340.2362 0.0000 0.0000 31674.2705 -65801.4001 308.4393 -65580.3897 -65581.4139 309.1415 -154.0394 -129.1845 459636.8399 45.8507 44.4472 PRESSURE: 893500 -87.6268 169.35 -23.7797 169.35 -70.5289 327.749 -23.7797 327.749 56.0368 GPRESSURE: 893500 -153.035 130.795 -88.6663 28.66 -23.7839 230.871 85.9631 94.4387 128.887 PRESSAVG: 893500 -169.411 -93.781 -28.2437 -93.781 -10.5081 -17.7605 -28.2437 -17.7605 42.8472 GPRESSAVG: 893500 -170.57 -93.2965 -21.2293 -94.3226 -9.44837 -22.9875 -21.9458 -15.9083 38.0376 TIMING: 893500 CPU: 4082.85, 0.0290437/step Wall: 4082.85, 0.0290437/step, 0.875344 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: 893500 2927.4814 12365.9937 6487.0129 257.2222 -121211.6323 1529.9138 0.0000 0.0000 31859.3347 -65784.6736 310.2414 -65564.5632 -65563.6082 309.3088 -34.0396 -15.9773 458669.5442 -45.6906 -47.3268 PRESSURE: 893550 587.065 -330.55 129.521 -330.55 815.027 64.4503 129.521 64.4503 722.156 GPRESSURE: 893550 557.864 -263.572 189.219 -309.483 828.299 -19.0679 -60.1742 163.089 782.924 PRESSAVG: 893550 57.9337 -16.7003 70.5277 -16.7003 190.157 161.509 70.5277 161.509 68.2097 GPRESSAVG: 893550 53.1614 -19.4775 58.1956 -22.522 188.071 179.153 75.5946 151.447 74.2063 ENERGY: 893550 2874.1885 12448.4177 6552.2085 248.9209 -121453.3160 1737.9904 0.0000 0.0000 31722.8401 -65868.7498 308.9123 -65646.8092 -65649.5427 309.3349 708.0827 723.0291 458403.5967 105.4334 105.1461 PRESSURE: 893600 151.847 -72.5551 -346.696 -72.5551 -322.36 87.8652 -346.696 87.8652 -430.262 GPRESSURE: 893600 119.097 -145.065 -326.059 17.5179 -423.133 63.2619 -341.323 207.254 -233.303 PRESSAVG: 893600 -16.4295 -126.386 9.00204 -126.386 -35.1796 50.3558 9.00204 50.3558 -72.9516 GPRESSAVG: 893600 -14.42 -130.522 8.94749 -120.568 -39.1491 39.1078 5.89136 68.055 -81.0276 ENERGY: 893600 2962.0945 12463.2877 6464.2781 264.7710 -120820.2291 1165.4851 0.0000 0.0000 31629.0378 -65871.2748 307.9988 -65651.0026 -65651.3106 308.2101 -200.2584 -179.1132 459072.9764 -41.5202 -44.8656 PRESSURE: 893650 -155.701 325.531 285.653 325.531 79.8782 28.016 285.653 28.016 320.059 GPRESSURE: 893650 20.5459 222.09 305.518 185.523 64.2228 139.916 257.207 -56.4022 211.258 PRESSAVG: 893650 -30.498 -35.7731 -16.2575 -35.7731 -74.151 29.1533 -16.2575 29.1533 22.4658 GPRESSAVG: 893650 -25.4598 -37.6663 -5.47232 -41.5996 -81.0961 38.2703 -13.0668 18.5981 20.3696 ENERGY: 893650 2909.2205 12420.5563 6515.8077 267.5521 -121337.5541 1629.8212 0.0000 0.0000 31636.6521 -65957.9442 308.0730 -65736.0137 -65740.5684 309.1470 81.4119 98.6755 457829.9417 -27.3944 -28.7288 PRESSURE: 893700 43.5323 -120.808 -132.378 -120.808 -131.292 -218.431 -132.378 -218.431 -102.105 GPRESSURE: 893700 39.4804 -17.3543 -182.71 -24.9404 -107.81 -212.279 -188.721 -158.117 -29.4721 PRESSAVG: 893700 155.648 -92.7905 -70.8687 -92.7905 81.0611 63.3511 -70.8687 63.3511 16.9636 GPRESSAVG: 893700 154.795 -96.6019 -80.3531 -91.5367 83.9849 61.2981 -71.0983 67.4312 16.7156 ENERGY: 893700 2844.5399 12422.5494 6604.6372 252.6690 -121180.5436 1341.6578 0.0000 0.0000 31788.9305 -65925.5599 309.5558 -65702.0796 -65713.5875 308.9960 -63.2880 -32.6005 458327.8678 84.5577 85.1651 PRESSURE: 893750 186.103 131.414 -102.647 131.414 13.9706 -54.592 -102.647 -54.592 222.577 GPRESSURE: 893750 152.6 156.664 -6.01692 49.8676 137.775 -133.719 -179.954 -192.403 178.262 PRESSAVG: 893750 -160.448 -35.9065 -92.839 -35.9065 -213.8 75.5046 -92.839 75.5046 -63.6873 GPRESSAVG: 893750 -161.731 -30.4806 -94.7938 -38.7186 -215.536 75.5951 -96.1646 67.5793 -65.4536 ENERGY: 893750 2838.1150 12328.2654 6614.6882 260.0105 -120864.9514 1230.6497 0.0000 0.0000 31700.9863 -65892.2363 308.6995 -65673.0979 -65670.7401 308.6003 140.8834 156.2121 458291.7410 -145.9782 -147.5733 PRESSURE: 893800 -462.401 -30.468 -301.999 -30.468 -389.732 -12.9258 -301.999 -12.9258 85.7734 GPRESSURE: 893800 -367.871 -40.7343 -100.565 -144.96 -394.424 47.6385 -449.939 -63.6762 85.5808 PRESSAVG: 893800 44.8652 5.50176 -180.061 5.50176 -149.7 -37.6978 -180.061 -37.6978 34.5374 GPRESSAVG: 893800 39.2468 3.24148 -171.107 8.46573 -145.981 -44.4239 -180.411 -31.467 33.9238 ENERGY: 893800 2924.4284 12290.3332 6609.7607 244.5531 -120892.4962 1246.4512 0.0000 0.0000 31740.9130 -65836.0566 309.0883 -65618.1858 -65612.7020 308.2170 -255.4532 -225.5713 458842.7834 -23.4324 -24.2702 PRESSURE: 893850 194.401 -149.453 24.8606 -149.453 -123.346 81.366 24.8606 81.366 -249.931 GPRESSURE: 893850 219.365 -31.0074 101.224 -249.708 -151.577 33.3478 -28.429 -30.3059 -170.864 PRESSAVG: 893850 -96.1547 -58.7073 -113.664 -58.7073 -159.858 3.42186 -113.664 3.42186 -1.28148 GPRESSAVG: 893850 -94.3509 -62.5345 -113.091 -54.8098 -161.31 20.3514 -109.389 6.13229 -2.98975 ENERGY: 893850 2870.8066 12433.4870 6587.2394 264.9129 -121195.8890 1543.9879 0.0000 0.0000 31761.9773 -65733.4778 309.2934 -65514.7078 -65511.6354 308.5321 -59.6252 -34.3586 458221.3445 -85.7646 -86.2168 PRESSURE: 893900 311.654 -117.579 -115.055 -117.579 -112.351 -40.0661 -115.055 -40.0661 90.3096 GPRESSURE: 893900 444.109 -7.14307 -138.734 21.28 -259.358 -153.772 45.9658 39.6105 181.938 PRESSAVG: 893900 146.481 -69.1016 25.5575 -69.1016 96.7391 -60.9189 25.5575 -60.9189 107.468 GPRESSAVG: 893900 143.845 -60.1948 28.4985 -58.4831 96.9845 -69.6914 21.6962 -59.7437 115.78 ENERGY: 893900 2884.3027 12402.1755 6590.4792 239.4360 -120912.0217 1193.8070 0.0000 0.0000 31888.0603 -65713.7609 310.5212 -65491.9924 -65495.1173 309.2842 96.5376 122.2298 457675.7935 116.8961 118.8698 PRESSURE: 893950 225.812 442.611 -114.375 442.611 -63.5644 81.8847 -114.375 81.8847 441.292 GPRESSURE: 893950 243.418 363.248 -90.5856 278.38 61.827 86.6865 -78.4089 205.487 438.298 PRESSAVG: 893950 1.70702 -5.76786 -89.6908 -5.76786 -111.633 64.887 -89.6908 64.887 -18.6083 GPRESSAVG: 893950 -1.12545 -12.3476 -87.9956 -8.83956 -102.078 74.863 -81.5495 62.0248 -17.7684 ENERGY: 893950 2859.0869 12351.4326 6583.2308 256.1999 -121303.4143 1459.2104 0.0000 0.0000 32034.8333 -65759.4203 311.9504 -65540.8599 -65531.9268 309.4122 201.1797 247.8477 457275.4121 -42.8449 -40.3238 PRESSURE: 894000 -317.694 113.794 -41.9258 113.794 -279.644 -294.011 -41.9258 -294.011 -367.851 GPRESSURE: 894000 -245.286 162.748 7.01323 38.3863 -208.389 -370.439 -93.3987 -148.18 -406.734 PRESSAVG: 894000 118.596 80.6666 41.9449 80.6666 154.513 -56.4332 41.9449 -56.4332 16.2591 GPRESSAVG: 894000 126.168 85.6056 50.8325 79.0415 150.873 -62.942 37.7044 -51.993 11.6127 TIMING: 894000 CPU: 4097.25, 0.0287964/step Wall: 4097.25, 0.0287964/step, 0.863893 hours remaining, 81859 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 894000 2918.1859 12593.6483 6548.6586 247.5716 -120761.2197 1253.7296 0.0000 0.0000 31388.9014 -65810.5242 305.6604 -65586.7632 -65598.6112 309.3796 -321.7293 -286.8034 458336.9540 96.4558 96.2181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 894000 WRITING COORDINATES TO DCD FILE AT STEP 894000 WRITING COORDINATES TO RESTART FILE AT STEP 894000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 894000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 894050 277.206 173.447 100.989 173.447 -6.62743 -224.25 100.989 -224.25 -300.101 GPRESSURE: 894050 259.176 204.364 -1.84938 100.317 -67.5305 -184.645 186.492 -241.424 -113.136 PRESSAVG: 894050 140.039 150.933 42.1898 150.933 -97.8342 -129.692 42.1898 -129.692 -34.5914 GPRESSAVG: 894050 138.17 149.843 34.9512 144.836 -106.303 -122.986 57.7694 -136.537 -23.38 ENERGY: 894050 2899.7263 12382.8303 6560.6819 248.5540 -121215.3281 1533.2387 0.0000 0.0000 31810.1608 -65780.1363 309.7626 -65558.9896 -65561.0594 309.1011 -9.8409 26.1698 458281.5040 2.5378 2.8289 PRESSURE: 894100 168.256 -319.632 -287.644 -319.632 -187.141 -284.117 -287.644 -284.117 -208.558 GPRESSURE: 894100 119.52 -329.239 -130.216 -159.074 -86.6043 -163.938 -453.029 -77.6514 -225.631 PRESSAVG: 894100 176.676 -10.2753 85.0648 -10.2753 -33.2969 -88.118 85.0648 -88.118 -40.955 GPRESSAVG: 894100 173.703 -11.0457 87.6764 -5.82736 -29.3668 -85.5325 69.2433 -72.5965 -42.4712 ENERGY: 894100 2881.0418 12432.4323 6555.8361 262.3817 -121104.3553 1401.6849 0.0000 0.0000 31848.4414 -65722.5370 310.1354 -65504.4820 -65498.2144 308.9640 -75.8141 -64.2386 458696.9703 34.1414 33.9549 PRESSURE: 894150 -46.4628 6.41156 -155.633 6.41156 132.007 -33.4897 -155.633 -33.4897 225.994 GPRESSURE: 894150 36.7236 122.019 -111.419 -37.9294 140.545 -29.1123 -14.5025 -54.2064 202.178 PRESSAVG: 894150 122.018 -15.4304 -32.7756 -15.4304 -12.6581 13.9123 -32.7756 13.9123 29.9481 GPRESSAVG: 894150 133.042 -21.8356 -32.6534 -14.0545 -6.75361 2.97444 -32.8496 16.0784 22.7779 ENERGY: 894150 2818.7867 12439.7046 6578.7846 274.6810 -120764.9384 1341.6086 0.0000 0.0000 31826.5456 -65484.8274 309.9221 -65263.3173 -65271.3943 309.4574 103.8459 126.4823 458818.7102 46.4360 49.6889 PRESSURE: 894200 -383.667 -195.807 129.537 -195.807 -288.049 -115.325 129.537 -115.325 -544.559 GPRESSURE: 894200 -423.016 -210.557 -56.7208 -223.173 -302.295 -213.591 59.4207 -44.7885 -328.713 PRESSAVG: 894200 -5.15935 55.1609 -58.8833 55.1609 -167.295 -3.46173 -58.8833 -3.46173 37.8582 GPRESSAVG: 894200 -12.6652 61.3611 -60.5885 47.6888 -164.322 -2.54624 -61.3831 -2.84879 46.058 ENERGY: 894200 2910.1601 12427.1643 6573.1492 272.4966 -120780.8450 1384.2703 0.0000 0.0000 31739.2676 -65474.3370 309.0722 -65253.7242 -65255.2341 309.6878 -405.4251 -351.3411 457647.0002 -44.8652 -43.6430 PRESSURE: 894250 -177.422 196.943 -197.79 196.943 194.67 -130.441 -197.79 -130.441 -186.475 GPRESSURE: 894250 -119.217 328.468 -275.853 71.6836 207.979 44.618 -60.9764 -86.9801 -146.188 PRESSAVG: 894250 45.5007 -112.132 -89.7281 -112.132 -93.4395 14.579 -89.7281 14.579 30.0552 GPRESSAVG: 894250 45.5962 -108.017 -80.4948 -110.082 -90.7449 18.8702 -92.8808 15.9377 34.3482 ENERGY: 894250 2894.8598 12555.8047 6568.9068 267.4654 -120923.2236 1406.2387 0.0000 0.0000 31790.1044 -65439.8437 309.5673 -65217.4174 -65225.5261 310.0276 -56.4087 -19.1418 458562.0544 -5.9612 -3.6002 PRESSURE: 894300 -180.735 220.485 384.925 220.485 -75.331 268.389 384.925 268.389 124.916 GPRESSURE: 894300 -203.417 219.233 355.558 220.889 46.1679 34.484 308.583 338.325 144 PRESSAVG: 894300 102.144 49.6893 -122.035 49.6893 -35.8749 -14.3005 -122.035 -14.3005 -11.2341 GPRESSAVG: 894300 98.214 43.9779 -119.672 58.8632 -30.3269 -10.9163 -118.467 -14.9913 -13.0176 ENERGY: 894300 2881.0655 12519.7184 6564.4783 274.6289 -120805.5110 1327.1630 0.0000 0.0000 31909.5862 -65328.8708 310.7308 -65104.4683 -65118.5979 310.2944 -43.7167 -4.4164 458628.4718 18.3451 18.2898 PRESSURE: 894350 -47.6241 -30.0583 -298.776 -30.0583 521.358 -320.573 -298.776 -320.573 154.699 GPRESSURE: 894350 -49.4042 -61.4693 -274.885 31.3051 504.306 -160.04 -227.472 -336.63 248.019 PRESSAVG: 894350 -63.2112 -19.5155 98.0881 -19.5155 180.542 -21.0644 98.0881 -21.0644 9.39245 GPRESSAVG: 894350 -56.0658 -8.16752 87.4546 -29.9823 178.859 -8.97461 95.6993 -17.4369 3.12094 ENERGY: 894350 2844.9548 12425.3314 6583.2372 265.9209 -120872.9028 1524.8945 0.0000 0.0000 31898.2789 -65330.2850 310.6207 -65109.3751 -65105.1249 310.6424 209.4776 234.3068 459133.8043 42.2412 41.9715 PRESSURE: 894400 -345.408 151.659 37.3962 151.659 -1.69917 -195.695 37.3962 -195.695 -409.873 GPRESSURE: 894400 -375.809 197.673 52.7691 110.663 88.1657 -329.489 82.8413 -114.848 -364.864 PRESSAVG: 894400 -91.7662 33.1745 19.9444 33.1745 190.695 -92.1914 19.9444 -92.1914 41.4949 GPRESSAVG: 894400 -92.6971 36.2543 22.5849 28.4227 184.247 -99.5799 15.9391 -90.1878 43.2288 ENERGY: 894400 2832.8222 12495.0433 6543.1666 278.2786 -120774.2559 1350.7255 0.0000 0.0000 31963.8010 -65310.4188 311.2587 -65087.5223 -65090.7024 310.7268 -252.3268 -217.5022 460093.2957 46.8079 44.9261 PRESSURE: 894450 82.6405 -4.37114 -152.747 -4.37114 -206.812 139.671 -152.747 139.671 -19.8064 GPRESSURE: 894450 168.228 -14.2503 -110.498 38.7033 -98.7898 66.5098 -103.326 63.6084 -112.66 PRESSAVG: 894450 7.4622 -59.0841 -121.605 -59.0841 8.7741 79.9547 -121.605 79.9547 -104.199 GPRESSAVG: 894450 3.9221 -58.4899 -123.989 -66.478 14.1634 64.3885 -120.003 93.7923 -110.098 ENERGY: 894450 2841.3483 12440.9468 6586.5667 255.5767 -121135.0211 1640.7664 0.0000 0.0000 32038.1546 -65331.6615 311.9828 -65109.9076 -65106.9235 311.1297 -47.9925 -14.4071 460012.3859 -29.3208 -30.6710 PRESSURE: 894500 660.041 -93.4552 -251.737 -93.4552 -42.8242 -136.294 -251.737 -136.294 405.034 GPRESSURE: 894500 549.898 -105.267 -308.423 -96.7141 -19.4625 -121.22 -155.29 68.2216 508.311 PRESSAVG: 894500 66.3806 26.01 -5.15998 26.01 239.72 49.2726 -5.15998 49.2726 -26.5174 GPRESSAVG: 894500 63.9712 18.7333 -0.223209 27.1028 237.747 56.5612 1.88027 40.3672 -20.3119 TIMING: 894500 CPU: 4111.65, 0.0288046/step Wall: 4111.65, 0.0288046/step, 0.860137 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: 894500 2865.7142 12517.0410 6607.6862 270.0044 -121121.7618 1707.0458 0.0000 0.0000 31748.7686 -65405.5017 309.1648 -65182.1105 -65185.2434 311.5245 340.7501 346.2490 459410.1034 93.1944 93.8022 PRESSURE: 894550 41.236 74.8782 112.843 74.8782 -202.564 33.9787 112.843 33.9787 -445.194 GPRESSURE: 894550 77.6151 64.1517 179.079 99.7672 -254.447 127.999 73.4604 182.356 -320.363 PRESSAVG: 894550 117.022 -54.8389 -32.2369 -54.8389 -45.6638 -58.3808 -32.2369 -58.3808 24.9805 GPRESSAVG: 894550 112.25 -52.4949 -43.7774 -49.799 -43.85 -66.6129 -37.0747 -39.2937 27.1876 ENERGY: 894550 2924.2453 12472.3563 6526.5614 260.3064 -120933.8986 1379.8040 0.0000 0.0000 31860.9233 -65509.7019 310.2569 -65290.7511 -65278.8170 310.3552 -202.1741 -165.7316 460689.2686 32.1130 31.8627 PRESSURE: 894600 244.384 -325.829 -247.773 -325.829 281.237 -32.997 -247.773 -32.997 798.317 GPRESSURE: 894600 366.473 -268.151 -201.368 -355.594 316.403 -100.85 -183.94 -184.098 705.523 PRESSAVG: 894600 27.45 -116.301 -43.5779 -116.301 -57.6924 22.2151 -43.5779 22.2151 -83.0122 GPRESSAVG: 894600 23.3585 -109.092 -36.0564 -122.834 -57.9602 22.4269 -39.7206 -1.25774 -79.3348 ENERGY: 894600 2789.4178 12384.5320 6593.9160 262.4306 -121178.1475 1815.7258 0.0000 0.0000 31834.6531 -65497.4723 310.0011 -65276.5035 -65273.4622 309.7364 441.3126 462.7996 459085.5729 -37.7515 -37.9788 PRESSURE: 894650 -208.053 -310.115 306.916 -310.115 -464.69 -191.636 306.916 -191.636 -256.501 GPRESSURE: 894650 -196.842 -254.57 231.197 -267.501 -351.221 -214.063 82.077 -172.785 -339.281 PRESSAVG: 894650 -73.2287 -66.2607 -105.627 -66.2607 -12.3554 -126.974 -105.627 -126.974 -21.8638 GPRESSAVG: 894650 -74.7502 -75.1996 -115.83 -57.5638 -1.46833 -124.521 -100.938 -125.418 -32.282 ENERGY: 894650 2941.7154 12479.9415 6604.5162 267.1553 -121028.0752 1524.2056 0.0000 0.0000 31757.1244 -65453.4169 309.2461 -65231.2783 -65231.4222 309.3924 -309.7480 -295.7810 459770.7150 -35.8160 -36.1668 PRESSURE: 894700 255.63 -246.892 -56.4477 -246.892 406.885 -105.416 -56.4477 -105.416 -315.342 GPRESSURE: 894700 279.919 -244.229 -64.7043 -148.589 345.463 -69.2279 -96.0235 14.625 -166.2 PRESSAVG: 894700 323.601 -73.2755 34.9075 -73.2755 145.241 13.0348 34.9075 13.0348 -9.86399 GPRESSAVG: 894700 322.619 -64.6928 28.6446 -82.1029 139.244 13.6806 35.2532 18.5948 -2.15646 ENERGY: 894700 2897.3884 12523.8923 6520.1433 256.2914 -121201.5423 1595.2644 0.0000 0.0000 31955.4148 -65453.1477 311.1770 -65233.2347 -65222.6167 309.9495 115.7245 153.0607 458860.2090 152.9926 153.2355 PRESSURE: 894750 164.804 96.55 31.4653 96.55 302.594 43.8331 31.4653 43.8331 -108.137 GPRESSURE: 894750 385.349 211.545 107.142 -72.4883 251.835 111.199 47.7239 80.3535 -197.401 PRESSAVG: 894750 217.839 28.1727 9.50569 28.1727 83.6483 -40.4757 9.50569 -40.4757 6.9059 GPRESSAVG: 894750 228.173 23.573 27.9824 38.1243 78.4543 -43.043 -3.12595 -34.2619 3.81865 ENERGY: 894750 2866.1344 12335.3198 6582.5011 271.0448 -120715.0249 1376.6522 0.0000 0.0000 31997.9879 -65285.3847 311.5916 -65065.4520 -65058.9858 310.9598 119.7538 146.5942 458805.1449 102.7979 103.4820 PRESSURE: 894800 207.269 120.792 -240.622 120.792 -190.825 -110.764 -240.622 -110.764 -754.948 GPRESSURE: 894800 189.821 78.0873 -160.725 135.376 -172.661 -185.181 -225.774 -164.189 -702.103 PRESSAVG: 894800 83.0641 35.9335 -42.3987 35.9335 -45.3026 73.3023 -42.3987 73.3023 -40.9639 GPRESSAVG: 894800 70.9181 26.3235 -35.2307 40.073 -45.7761 76.8592 -41.6619 65.2325 -34.3664 ENERGY: 894800 2886.4514 12523.0743 6619.0411 259.4986 -120855.9158 1318.6100 0.0000 0.0000 31917.2987 -65331.9418 310.8059 -65111.2400 -65103.8338 310.5381 -246.1678 -228.3142 459182.7608 -1.0675 -3.0748 PRESSURE: 894850 -29.8981 3.30731 -275.77 3.30731 10.884 151.838 -275.77 151.838 41.6045 GPRESSURE: 894850 -42.7202 53.5024 -342.364 -78.6599 166.293 182.497 -235.419 221.558 -20.7719 PRESSAVG: 894850 49.7743 -55.6518 -38.8831 -55.6518 40.9037 9.20085 -38.8831 9.20085 -86.9396 GPRESSAVG: 894850 56.0736 -53.2876 -43.827 -57.3116 42.0188 1.37232 -21.2627 9.49555 -97.7619 ENERGY: 894850 2879.3796 12513.1747 6582.8302 263.1677 -121183.9025 1588.2570 0.0000 0.0000 31910.5884 -65446.5048 310.7405 -65221.5157 -65227.5239 310.3718 7.5302 34.2670 459139.1950 1.2461 0.1102 PRESSURE: 894900 662.824 -244.6 -30.9478 -244.6 -135.369 364.433 -30.9478 364.433 -79.3059 GPRESSURE: 894900 599.208 -172.933 -60.0621 -222.153 -90.0646 293.31 -8.4229 212.163 11.7152 PRESSAVG: 894900 99.414 33.9952 -66.7392 33.9952 124.319 26.2074 -66.7392 26.2074 32.993 GPRESSAVG: 894900 90.1722 31.811 -67.2185 36.723 128.748 31.7614 -76.4703 28.3093 32.211 ENERGY: 894900 2840.6900 12443.9639 6564.0942 260.1935 -121210.6799 1600.9638 0.0000 0.0000 32038.3530 -65462.4216 311.9847 -65246.9905 -65220.0436 310.7594 149.3831 173.6197 458321.5005 85.5753 83.7103 PRESSURE: 894950 149.312 -126.1 135.51 -126.1 -2.25195 -4.60073 135.51 -4.60073 161.295 GPRESSURE: 894950 74.0643 -134.812 59.8388 -52.8131 69.75 87.6153 203.997 -56.1089 202.087 PRESSAVG: 894950 116.242 29.4448 -34.5259 29.4448 57.3686 -53.9713 -34.5259 -53.9713 -11.5121 GPRESSAVG: 894950 102.503 21.4721 -21.1967 42.4792 59.7749 -67.7986 -40.5583 -46.1607 -12.139 ENERGY: 894950 2865.3230 12646.0661 6498.3364 261.8442 -121004.5617 1374.6010 0.0000 0.0000 31814.0008 -65544.3902 309.8000 -65318.3491 -65329.4306 311.3989 102.7847 115.3003 458304.9037 54.0328 50.0464 WRITING COORDINATES TO DCD FILE AT STEP 895000 WRITING COORDINATES TO RESTART FILE AT STEP 895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 895000 149.937 117.776 -165.748 117.776 414.164 44.8246 -165.748 44.8246 -143.627 GPRESSURE: 895000 176.102 83.399 -191.484 120.689 399.963 25.8559 -204.005 -70.6198 -102.247 PRESSAVG: 895000 -138.089 -99.1004 -26.2664 -99.1004 -17.3762 -74.4814 -26.2664 -74.4814 27.0283 GPRESSAVG: 895000 -126.324 -87.831 -29.5776 -106.829 -15.0524 -64.0365 -17.9771 -78.2923 20.6043 TIMING: 895000 CPU: 4126.03, 0.0287565/step Wall: 4126.03, 0.0287565/step, 0.854708 hours remaining, 81870 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 895000 2903.0215 12534.0712 6566.9527 246.1123 -120829.3842 1291.2675 0.0000 0.0000 31824.0277 -65463.9315 309.8976 -65238.7426 -65250.3561 309.6291 140.1580 157.9393 458827.5930 -42.8123 -40.2573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 895000 PRESSURE: 895050 -60.2024 68.8427 65.4327 68.8427 -105.887 204.638 65.4327 204.638 206.718 GPRESSURE: 895050 -98.4271 194.615 25.8429 -55.8277 -125.717 190.516 41.6134 239.736 272.135 PRESSAVG: 895050 190.287 97.1563 1.00163 97.1563 107.739 -2.48139 1.00163 -2.48139 95.7362 GPRESSAVG: 895050 190.835 98.9275 -5.13546 93.7923 103.954 -1.00961 4.08888 5.25469 104.084 ENERGY: 895050 2865.8015 12399.7387 6568.1818 271.8565 -120668.9082 1215.7828 0.0000 0.0000 31784.6770 -65562.8700 309.5144 -65339.4575 -65342.1420 309.8058 13.5428 15.9968 459020.2966 131.2539 132.9577 PRESSURE: 895100 -185.822 -31.4227 136.485 -31.4227 -13.6799 -79.2439 136.485 -79.2439 -56.4167 GPRESSURE: 895100 -125.018 -36.7337 93.2793 -24.0236 69.9831 -74.9075 308.502 -219.385 -121.555 PRESSAVG: 895100 -156.253 66.6119 90.1912 66.6119 51.4976 -127.736 90.1912 -127.736 -58.9759 GPRESSAVG: 895100 -149.837 64.6868 94.444 62.8644 48.1703 -129.581 82.6596 -138.208 -57.5632 ENERGY: 895100 2836.4811 12396.8038 6569.1108 291.6872 -121207.8335 1493.3289 0.0000 0.0000 31945.8599 -65674.5619 311.0840 -65454.3402 -65444.1299 309.3670 -85.3063 -58.8631 459096.3852 -54.5772 -53.0765 PRESSURE: 895150 319.569 135.296 310.218 135.296 -296.473 -91.4345 310.218 -91.4345 92.1642 GPRESSURE: 895150 316.504 141.342 267.139 265.079 -195.428 -21.2234 221.492 -57.0906 50.7942 PRESSAVG: 895150 43.9526 -41.8493 136.758 -41.8493 -30.7074 -34.7077 136.758 -34.7077 -35.9444 GPRESSAVG: 895150 37.7604 -27.7896 148.192 -40.8567 -17.7074 -41.359 134.998 -19.4207 -45.2146 ENERGY: 895150 2932.1650 12428.9075 6567.4102 251.0453 -121131.6190 1422.0266 0.0000 0.0000 31855.0495 -65675.0150 310.1997 -65453.2112 -65449.9847 309.7692 38.4201 57.2902 458443.7576 -7.5664 -8.3872 PRESSURE: 895200 -125.192 30.9808 315.842 30.9808 302.822 -260.062 315.842 -260.062 -4.47787 GPRESSURE: 895200 -27.0902 188.347 109.039 -33.3017 304.713 -157.945 271.148 -297.455 -29.2858 PRESSAVG: 895200 -137.743 -0.842109 36.4311 -0.842109 -84.4136 -9.06877 36.4311 -9.06877 -5.52692 GPRESSAVG: 895200 -133.521 0.390543 23.3329 -3.91222 -88.9233 -5.67367 35.2232 -2.97661 0.0912359 ENERGY: 895200 2872.7253 12468.1534 6526.0912 266.6259 -121243.7599 1587.9648 0.0000 0.0000 31818.0636 -65704.1358 309.8395 -65483.7150 -65477.4556 309.5600 57.7173 82.7791 458481.2464 -75.8945 -74.1176 PRESSURE: 895250 100.847 130.32 -183.992 130.32 -42.7044 -48.9829 -183.992 -48.9829 -229.221 GPRESSURE: 895250 53.2968 187.143 -104.069 29.4841 -0.783685 -67.915 -200.04 -36.1457 -113.42 PRESSAVG: 895250 51.7876 -83.7218 13.2083 -83.7218 65.8662 -130.196 13.2083 -130.196 12.5638 GPRESSAVG: 895250 47.0199 -100.231 18.489 -75.2854 70.1527 -134.389 13.7856 -144.2 19.8959 ENERGY: 895250 2834.1673 12410.6019 6562.0976 257.1436 -120998.9208 1440.0249 0.0000 0.0000 31832.3310 -65662.5546 309.9785 -65440.8356 -65438.7219 310.1327 -57.0261 -20.3022 458698.0009 43.4058 45.6895 PRESSURE: 895300 -529.393 49.6173 234.385 49.6173 163.508 -196.229 234.385 -196.229 179.688 GPRESSURE: 895300 -477.355 168.528 209.387 -34.3004 298.922 -18.4546 169.223 -276.573 69.0934 PRESSAVG: 895300 -26.9933 -151.471 56.9094 -151.471 47.4193 -95.1629 56.9094 -95.1629 51.1568 GPRESSAVG: 895300 -17.6247 -146.641 62.4577 -157.108 44.293 -101.867 59.7397 -92.4035 46.1538 ENERGY: 895300 2893.5012 12469.9867 6517.4966 260.4185 -120895.4894 1447.4918 0.0000 0.0000 31728.8443 -65577.7503 308.9707 -65354.5745 -65359.7511 310.3868 -62.0655 -36.4464 459129.3921 23.8610 24.2740 PRESSURE: 895350 -76.4757 -242.152 202.44 -242.152 -140.944 -235.99 202.44 -235.99 239.509 GPRESSURE: 895350 30.969 -175.552 260.68 -268.544 -144.153 -262.248 156.777 -159.18 174.981 PRESSAVG: 895350 -88.3802 11.372 34.999 11.372 -8.32252 8.61382 34.999 8.61382 -57.2081 GPRESSAVG: 895350 -87.8079 11.9123 41.6936 21.0683 -3.34298 10.1863 32.6356 -2.23 -60.3374 ENERGY: 895350 2874.4042 12501.4152 6518.5790 236.7535 -120895.6300 1279.0800 0.0000 0.0000 32011.0349 -65474.3632 311.7187 -65251.8253 -65254.1986 310.0722 7.3631 20.5989 458891.5558 -51.3036 -50.4961 PRESSURE: 895400 -100.771 -70.2765 364.228 -70.2765 -24.6376 -42.7024 364.228 -42.7024 -331.515 GPRESSURE: 895400 -211.557 -186.516 375.733 -62.1138 33.8319 18.1055 315.622 127.68 -254.616 PRESSAVG: 895400 -0.446865 -21.7435 47.0102 -21.7435 -7.63104 62.4788 47.0102 62.4788 66.2678 GPRESSAVG: 895400 -2.99923 -9.07543 45.0319 -49.2084 -13.8949 54.32 35.8758 71.0432 67.9775 ENERGY: 895400 2926.5869 12406.4088 6543.3132 240.7889 -120685.3813 1301.4536 0.0000 0.0000 31797.5342 -65469.2956 309.6396 -65246.8250 -65247.7262 310.4850 -152.3078 -144.1136 458068.6236 19.3966 17.0278 PRESSURE: 895450 -293.48 -80.9838 -288.231 -80.9838 106.944 80.6859 -288.231 80.6859 -158.898 GPRESSURE: 895450 -102.615 -239.142 -324.935 -8.96511 -80.6671 20.1384 -166.46 -31.9661 -90.1939 PRESSAVG: 895450 -157.489 -65.9264 19.5571 -65.9264 -151.319 -27.2267 19.5571 -27.2267 60.954 GPRESSAVG: 895450 -153.676 -69.7277 16.7505 -64.955 -149.31 -25.9153 28.9738 -26.4226 60.169 ENERGY: 895450 2847.9888 12444.3827 6562.7132 272.5272 -120790.5745 1317.9238 0.0000 0.0000 31901.6808 -65443.3581 310.6538 -65223.0711 -65216.3314 310.0445 -115.1449 -91.1587 458554.0970 -82.6182 -80.9390 PRESSURE: 895500 -420.351 11.8192 80.389 11.8192 -330.467 -37.3744 80.389 -37.3744 -215.862 GPRESSURE: 895500 -344.623 103.129 -0.9293 1.37482 -303.357 -75.2282 -13.6803 -97.1257 -261.582 PRESSAVG: 895500 -111.555 -140.841 59.1272 -140.841 -151.101 -112.776 59.1272 -112.776 -14.1115 GPRESSAVG: 895500 -104.154 -138.205 61.1782 -125.001 -165.255 -103.26 60.9624 -117.842 -9.62182 TIMING: 895500 CPU: 4140.45, 0.0288442/step Wall: 4140.45, 0.0288442/step, 0.853307 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: 895500 2949.9230 12490.9152 6502.3807 276.1564 -120931.7870 1447.5823 0.0000 0.0000 31790.7166 -65474.1127 309.5732 -65252.2404 -65251.5193 310.0716 -322.2268 -303.1874 458668.6010 -92.2558 -93.0102 PRESSURE: 895550 134.148 -214.635 -80.4465 -214.635 -280.772 -170.774 -80.4465 -170.774 493.036 GPRESSURE: 895550 21.3608 -100.608 -128.014 -199.139 -35.0367 -153.244 -102.213 14.5599 390.978 PRESSAVG: 895550 -143.287 -84.4695 59.5799 -84.4695 -238.207 44.6834 59.5799 44.6834 -93.2939 GPRESSAVG: 895550 -154.449 -84.8854 64.5858 -95.8814 -230.374 40.6691 55.1907 49.7291 -93.1054 ENERGY: 895550 2958.4619 12497.5708 6519.0614 279.4889 -120943.5456 1377.6319 0.0000 0.0000 31804.6566 -65506.6740 309.7090 -65281.4922 -65295.6881 310.0571 115.4703 125.7673 458737.1184 -158.2627 -159.3092 PRESSURE: 895600 180.802 55.226 -50.6456 55.226 -309.502 -38.738 -50.6456 -38.738 348.279 GPRESSURE: 895600 320.209 43.6647 -119.16 23.0167 -367.821 -135.071 0.994746 -62.3447 357.872 PRESSAVG: 895600 17.0271 56.1103 -90.2407 56.1103 -181.231 -32.714 -90.2407 -32.714 -9.29816 GPRESSAVG: 895600 17.6267 51.6949 -98.5496 69.9424 -178.084 -44.3667 -89.1351 -33.8347 -11.3375 ENERGY: 895600 2930.4074 12444.0397 6552.3478 255.0833 -120895.3778 1326.4128 0.0000 0.0000 31869.7469 -65517.3400 310.3428 -65295.3990 -65296.5012 310.3911 73.1934 103.4201 458662.9253 -57.8339 -57.2650 PRESSURE: 895650 85.65 -388.99 -302.607 -388.99 -262.15 -115.257 -302.607 -115.257 -73.3194 GPRESSURE: 895650 152.154 -372.225 -227.383 -461.774 -234.876 -177.353 -261.19 -105.054 -70.4826 PRESSAVG: 895650 -295.208 -43.2893 -39.5515 -43.2893 -259.84 66.0994 -39.5515 66.0994 -1.92929 GPRESSAVG: 895650 -291.183 -27.0932 -38.3541 -58.9864 -266.757 86.4004 -30.4825 55.4373 1.50153 ENERGY: 895650 2821.1699 12579.4321 6522.5234 269.2865 -120783.4398 1159.3263 0.0000 0.0000 31933.8829 -65497.8187 310.9674 -65276.3799 -65279.8568 309.6242 -83.2733 -51.0684 458260.4682 -185.6592 -185.4796 PRESSURE: 895700 -264.717 169.02 -115.872 169.02 315.037 -72.2938 -115.872 -72.2938 151.382 GPRESSURE: 895700 -239.105 336.56 -180.942 140.366 249.174 -99.3088 -185.666 -72.0501 277.443 PRESSAVG: 895700 -64.8717 5.72861 19.1713 5.72861 -203.487 -67.6692 19.1713 -67.6692 -2.21332 GPRESSAVG: 895700 -64.3291 0.123064 17.0727 11.9339 -206.06 -79.8171 3.49544 -44.0489 -3.95973 ENERGY: 895700 2824.0634 12520.2171 6502.5938 270.5885 -120953.4795 1392.1363 0.0000 0.0000 31853.2345 -65590.6461 310.1820 -65368.0267 -65373.1491 310.2866 67.2338 95.8372 457756.8663 -90.1908 -91.4495 PRESSURE: 895750 -149.807 -301.075 -31.6328 -301.075 -541.403 107.748 -31.6328 107.748 -558.034 GPRESSURE: 895750 -280.909 -193.267 -12.7982 -284.32 -493.125 92.439 -82.6529 89.8951 -377.683 PRESSAVG: 895750 7.83959 -105.688 -50.8709 -105.688 -184.542 4.69128 -50.8709 4.69128 43.3102 GPRESSAVG: 895750 1.13127 -91.108 -47.4477 -117.669 -179.673 6.36587 -54.1095 -0.389893 42.8516 ENERGY: 895750 2891.0655 12501.6744 6528.4917 258.6794 -120711.0174 1023.0960 0.0000 0.0000 31841.6075 -65666.4029 310.0688 -65447.6189 -65436.7446 310.1784 -416.4147 -383.9058 458545.6561 -44.4641 -45.2299 PRESSURE: 895800 -242.193 4.18191 73.9326 4.18191 -416.657 52.9362 73.9326 52.9362 -211.491 GPRESSURE: 895800 -142.502 -0.214013 -116.979 -140.737 -484.256 66.786 -91.7241 -47.9085 -139.119 PRESSAVG: 895800 -126.199 -14.7669 -62.6769 -14.7669 7.60638 13.7609 -62.6769 13.7609 18.319 GPRESSAVG: 895800 -123.636 -20.5529 -57.7599 -6.7957 -5.30886 12.5694 -53.5051 10.035 24.587 ENERGY: 895800 2918.3384 12405.6188 6527.8079 293.7406 -121110.9889 1486.0273 0.0000 0.0000 31842.9732 -65636.4826 310.0821 -65416.2557 -65412.5287 308.9882 -290.1139 -255.2925 459156.9136 -33.4244 -34.7858 PRESSURE: 895850 -490.214 61.1382 87.7576 61.1382 -102.923 -33.3469 87.7576 -33.3469 170.261 GPRESSURE: 895850 -430.703 96.5994 -0.529177 8.01172 -78.3377 -173.644 71.8804 84.2714 162.511 PRESSAVG: 895850 -256.851 -5.91757 48.3441 -5.91757 -171.378 58.0428 48.3441 58.0428 -86.006 GPRESSAVG: 895850 -263.091 -10.8511 46.3108 0.521731 -166.912 56.1438 38.2003 52.9745 -87.121 ENERGY: 895850 2898.2288 12429.8593 6467.3336 243.8501 -120607.7327 1273.0030 0.0000 0.0000 31689.9276 -65605.5301 308.5918 -65385.7711 -65384.1530 308.5027 -140.9587 -115.5099 459268.6439 -171.4118 -172.3748 PRESSURE: 895900 68.4088 -263.006 -143.789 -263.006 187.383 30.0409 -143.789 30.0409 69.2238 GPRESSURE: 895900 53.9898 -316.292 -205.224 -78.3903 173.897 48.7307 -148.626 -32.9976 166.725 PRESSAVG: 895900 -171.472 -57.8413 58.6823 -57.8413 134.976 -38.2972 58.6823 -38.2972 101.276 GPRESSAVG: 895900 -160.384 -67.036 59.1592 -58.8218 126.029 -29.8841 47.6216 -40.1575 97.1621 ENERGY: 895900 2904.1810 12468.4483 6601.4748 258.7777 -121131.4415 1523.6756 0.0000 0.0000 31849.1598 -65525.7243 310.1424 -65306.1309 -65300.4506 309.2485 108.3385 131.5374 458316.0869 21.5931 20.9359 PRESSURE: 895950 -32.9481 111.422 -407.67 111.422 -529.527 -286.043 -407.67 -286.043 -211.642 GPRESSURE: 895950 10.6632 200.096 -396.388 -21.1619 -523.855 -214.949 -320.982 -356.466 -188.495 PRESSAVG: 895950 123.475 64.5275 -82.0682 64.5275 -34.9341 -67.9683 -82.0682 -67.9683 74.3398 GPRESSAVG: 895950 120.824 83.2819 -65.9734 63.3013 -24.4776 -68.6845 -75.6182 -78.7971 65.7745 ENERGY: 895950 2895.4177 12436.6959 6555.8091 269.1471 -120660.8349 1126.7178 0.0000 0.0000 31766.3092 -65610.7382 309.3356 -65389.9748 -65387.1968 309.7104 -258.0392 -233.8956 458656.1183 54.2936 54.0402 PRESSURE: 896000 12.5388 -134.437 -143.401 -134.437 -178.124 -91.772 -143.401 -91.772 -15.738 GPRESSURE: 896000 80.5157 -150.602 -128.474 22.1372 -121.415 -79.934 -253.372 14.7897 -15.4178 PRESSAVG: 896000 -66.399 8.18001 -95.9944 8.18001 -97.1783 -84.7307 -95.9944 -84.7307 48.5378 GPRESSAVG: 896000 -61.1934 -0.819112 -117.683 -3.56066 -100.697 -86.2689 -89.0237 -85.4178 47.7455 TIMING: 896000 CPU: 4154.98, 0.0290703/step Wall: 4154.98, 0.0290703/step, 0.855959 hours remaining, 81823 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 896000 2951.4689 12428.1657 6542.8478 262.8659 -120726.2784 1205.2090 0.0000 0.0000 31796.0306 -65539.6905 309.6250 -65322.6394 -65307.5101 309.1535 -60.4410 -18.7725 459243.6644 -38.3465 -38.0483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 896000 WRITING COORDINATES TO DCD FILE AT STEP 896000 WRITING COORDINATES TO RESTART FILE AT STEP 896000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 896000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 896050 32.2493 144.191 211.257 144.191 -211.145 393.544 211.257 393.544 438.402 GPRESSURE: 896050 165.633 123.883 204.701 157.765 -272.851 326.096 318.556 416.115 435.947 PRESSAVG: 896050 20.6732 59.6472 46.4065 59.6472 75.8609 44.8775 46.4065 44.8775 -13.6034 GPRESSAVG: 896050 19.6299 60.5095 60.1261 74.0159 76.8898 52.7286 28.7485 44.7511 -14.7537 ENERGY: 896050 2872.8087 12541.8543 6501.1689 276.6618 -120912.4600 1322.6367 0.0000 0.0000 31861.6333 -65535.6963 310.2638 -65313.1985 -65317.0686 309.9789 86.5024 109.5765 458308.8225 27.6436 27.2553 PRESSURE: 896100 221.725 -55.3597 251.763 -55.3597 -340.897 147.71 251.763 147.71 -370.99 GPRESSURE: 896100 207.162 -74.529 114.296 33.2564 -284.223 164.986 298.118 289.099 -367.691 PRESSAVG: 896100 -118.665 14.1114 80.7991 14.1114 -195.478 9.63468 80.7991 9.63468 -52.4752 GPRESSAVG: 896100 -118.381 16.0276 84.919 -0.01396 -194.207 8.40268 80.7625 8.18423 -48.4565 ENERGY: 896100 2952.5849 12503.8746 6545.7175 252.6133 -121033.2269 1261.3348 0.0000 0.0000 31799.0214 -65718.0805 309.6541 -65493.9558 -65501.9247 309.9574 -163.3872 -148.2506 458193.0299 -122.2060 -120.3480 PRESSURE: 896150 -113.69 167.702 301.384 167.702 -106.863 10.282 301.384 10.282 4.68789 GPRESSURE: 896150 -30.717 252.864 464.657 209.342 -127.555 130.98 248.713 21.4588 68.7702 PRESSAVG: 896150 81.0335 55.7343 25.7251 55.7343 9.30804 48.5164 25.7251 48.5164 -4.29436 GPRESSAVG: 896150 82.4662 46.6807 19.4054 65.148 7.73257 45.5787 31.1397 53.5874 -3.13031 ENERGY: 896150 2869.0489 12480.5774 6543.0798 264.0675 -121025.8494 1462.7699 0.0000 0.0000 31623.1596 -65783.1463 307.9416 -65556.4237 -65576.9522 309.5421 -71.9550 -29.8338 458271.9358 28.6824 29.0228 PRESSURE: 896200 559.418 -36.9914 -240.282 -36.9914 -455.649 -6.71721 -240.282 -6.71721 252.98 GPRESSURE: 896200 557.627 32.5666 -195.423 -43.9906 -396.253 -22.4839 -202.721 97.8645 242.289 PRESSAVG: 896200 -75.1225 22.5584 -0.124935 22.5584 -191.32 -59.5373 -0.124935 -59.5373 -47.1532 GPRESSAVG: 896200 -73.1483 34.7157 6.59257 16.4112 -192.155 -54.1457 0.271907 -66.2588 -47.3752 ENERGY: 896200 2899.5772 12378.0823 6547.7011 272.6078 -120893.6942 1340.2485 0.0000 0.0000 31882.0268 -65573.4503 310.4624 -65350.3270 -65356.8426 309.4632 118.9165 134.5545 458446.7068 -104.5319 -104.2262 PRESSURE: 896250 61.3126 16.02 150.372 16.02 19.1231 -101.659 150.372 -101.659 390.034 GPRESSURE: 896250 118.248 54.3904 66.4127 197.525 56.8931 13.0564 115.302 -204.232 337.537 PRESSAVG: 896250 142.747 -14.2835 11.817 -14.2835 20.6944 81.7402 11.817 81.7402 82.9242 GPRESSAVG: 896250 140.196 -18.5747 13.6438 -10.6561 20.3446 80.5821 7.60487 96.8922 75.3964 ENERGY: 896250 2912.9647 12408.1717 6541.1389 263.5293 -120817.1332 1297.6525 0.0000 0.0000 31837.6606 -65556.0155 310.0304 -65333.9705 -65334.0254 309.9918 156.8232 170.8927 458490.7624 82.1219 78.6456 PRESSURE: 896300 226.521 174.492 231.223 174.492 182.28 -170.749 231.223 -170.749 -71.0677 GPRESSURE: 896300 209.889 160.73 345.667 101.895 214.39 -136.652 139.95 -36.7087 -21.4529 PRESSAVG: 896300 34.7594 -51.3953 96.1585 -51.3953 -130.821 -51.5915 96.1585 -51.5915 -0.301084 GPRESSAVG: 896300 34.067 -45.142 92.6315 -57.6107 -127.976 -49.7145 82.1725 -46.8494 1.98936 ENERGY: 896300 2878.1461 12489.9096 6571.7693 262.5911 -121017.8363 1435.7344 0.0000 0.0000 31805.9790 -65573.7068 309.7219 -65346.9049 -65364.6672 309.6446 112.5779 134.2754 458860.4484 -32.1207 -30.6399 PRESSURE: 896350 -758.79 132.26 188.442 132.26 -481.961 -236.966 188.442 -236.966 -384.102 GPRESSURE: 896350 -696.372 72.3721 342.796 111.997 -525.177 -96.9201 280.187 -136.467 -358.218 PRESSAVG: 896350 20.9218 28.5001 128.682 28.5001 -29.4949 -20.876 128.682 -20.876 17.5615 GPRESSAVG: 896350 24.3227 20.7027 116.676 34.6972 -34.902 -10.1364 151.437 -23.016 13.9004 ENERGY: 896350 2971.1272 12448.8006 6557.0246 251.3813 -121024.8068 1243.6551 0.0000 0.0000 32020.7444 -65532.0735 311.8132 -65313.9765 -65297.7806 309.7449 -541.6173 -526.5894 459134.5489 2.9961 1.1070 LDB: TIME 4173.4 LOAD: AVG 2.65696 MAX 2.79505 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.8083 LDB: TIME 4173.4 LOAD: AVG 2.65696 MAX 2.70984 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.8083 PRESSURE: 896400 -181.473 29.7904 -125.244 29.7904 -198.281 81.9765 -125.244 81.9765 -233.307 GPRESSURE: 896400 -44.3164 -111.05 -203.073 135.379 -182.615 153.189 -250.258 47.3696 -300.208 PRESSAVG: 896400 3.83441 -65.482 -9.00708 -65.482 -190.054 13.3966 -9.00708 13.3966 -63.5343 GPRESSAVG: 896400 3.94444 -64.5671 -5.51952 -66.0777 -189.515 7.59717 -7.99815 15.9541 -62.6962 ENERGY: 896400 2896.2041 12459.9665 6497.7156 260.0112 -121133.9615 1460.3763 0.0000 0.0000 32093.9235 -65465.7641 312.5258 -65247.5869 -65233.4598 309.8721 -204.3537 -175.7134 459657.7314 -83.2511 -82.7555 PRESSURE: 896450 327.994 34.6683 77.3361 34.6683 -261.293 294.491 77.3361 294.491 -530.436 GPRESSURE: 896450 203.737 23.7038 160.466 180.327 -275.387 411.758 -11.02 276.963 -376.966 PRESSAVG: 896450 -100.701 5.56277 -40.9598 5.56277 48.9448 82.8013 -40.9598 82.8013 -68.0991 GPRESSAVG: 896450 -107.486 16.264 -43.104 5.81897 53.8363 78.7672 -61.8706 72.7985 -71.0937 ENERGY: 896450 2840.1981 12603.6444 6598.1869 275.1644 -120827.3871 1272.6508 0.0000 0.0000 31765.0343 -65472.5082 309.3231 -65247.0422 -65260.5952 309.9780 -154.5783 -149.5386 459465.4045 -39.9516 -41.5811 PRESSURE: 896500 -283.206 -30.4806 -121.62 -30.4806 -706.308 152.237 -121.62 152.237 119.17 GPRESSURE: 896500 -233.394 -65.3611 -90.3325 28.5603 -641.219 9.15861 -79.1413 225.364 113.618 PRESSAVG: 896500 -84.9986 -12.9452 80.1124 -12.9452 -181.962 19.0343 80.1124 19.0343 70.3977 GPRESSAVG: 896500 -85.8574 -11.7285 82.6831 -0.335176 -187.762 10.7453 97.3208 24.0564 72.409 TIMING: 896500 CPU: 4169.61, 0.0292509/step Wall: 4169.61, 0.0292509/step, 0.857213 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: 896500 2936.7531 12390.9630 6489.3074 251.8761 -120752.2459 1401.1615 0.0000 0.0000 31853.7283 -65428.4565 310.1868 -65206.4018 -65207.9243 310.6106 -290.1145 -253.6649 459549.5448 -65.5210 -67.0700 PRESSURE: 896550 -482.313 -202.098 -151.386 -202.098 -463.61 92.3736 -151.386 92.3736 296.555 GPRESSURE: 896550 -360.014 -298.013 -131.307 -169.415 -449.705 77.1529 -142.414 41.005 181.098 PRESSAVG: 896550 44.7174 13.0102 41.6122 13.0102 -153.022 -35.9409 41.6122 -35.9409 52.2524 GPRESSAVG: 896550 43.6542 2.6441 55.8478 17.0593 -149.128 -26.662 37.0553 -42.5499 49.8813 ENERGY: 896550 2944.1375 12622.7201 6513.0843 259.9253 -120791.1175 1260.9020 0.0000 0.0000 31828.2546 -65362.0937 309.9388 -65138.6109 -65143.1320 310.2582 -216.4562 -209.5402 459504.6887 -18.6840 -18.5308 PRESSURE: 896600 226.622 -286.333 23.0717 -286.333 343.188 -208.082 23.0717 -208.082 213.733 GPRESSURE: 896600 249.899 -130.423 33.0036 -282.787 274.708 -173.819 -144.091 -39.8839 344.005 PRESSAVG: 896600 164.88 -7.63425 140.622 -7.63425 113.531 -91.3433 140.622 -91.3433 2.73819 GPRESSAVG: 896600 166.051 1.30455 133.792 -11.4849 112.175 -93.8787 133.806 -92.523 4.98404 ENERGY: 896600 2896.8726 12459.4270 6570.7365 265.1057 -121323.5778 1669.0737 0.0000 0.0000 32040.3682 -65421.9942 312.0043 -65196.8558 -65206.0326 310.8628 261.1813 289.5372 458892.4960 93.7165 94.4034 PRESSURE: 896650 -113.766 147.662 -35.104 147.662 -6.43148 296.588 -35.104 296.588 -103.034 GPRESSURE: 896650 -224.169 189.777 26.4032 4.10496 92.9698 343.451 -32.7595 210.224 13.8636 PRESSAVG: 896650 -55.1647 -27.9478 51.0676 -27.9478 79.2698 82.8558 51.0676 82.8558 16.8437 GPRESSAVG: 896650 -62.2849 -30.8866 49.3304 -31.7314 77.5541 90.0769 51.0839 78.876 11.5395 ENERGY: 896650 2915.3682 12453.3905 6572.0212 260.5806 -121074.0636 1446.9238 0.0000 0.0000 31905.4907 -65520.2887 310.6909 -65295.1369 -65306.2407 311.1178 -74.4105 -39.1120 460066.8567 13.6496 8.9362 PRESSURE: 896700 -307.292 -304.068 88.6662 -304.068 -406.838 -86.38 88.6662 -86.38 -486.472 GPRESSURE: 896700 -399.978 -56.1213 125.102 -284.309 -295.749 -87.3898 129.505 58.3373 -421.993 PRESSAVG: 896700 78.0258 8.14482 -44.0486 8.14482 63.4042 -80.1507 -44.0486 -80.1507 2.80592 GPRESSAVG: 896700 80.5968 11.9742 -44.915 11.2534 65.2512 -86.4001 -40.5561 -84.7672 -0.32389 ENERGY: 896700 2886.8594 12460.7947 6501.2510 246.6344 -120920.4933 1474.7048 0.0000 0.0000 31768.3740 -65581.8750 309.3557 -65360.1398 -65359.7822 309.9725 -400.2007 -372.5734 460594.5640 48.0786 48.5080 PRESSURE: 896750 -63.6755 96.0667 99.1078 96.0667 122.111 0.731162 99.1078 0.731162 -17.8612 GPRESSURE: 896750 -36.8258 80.5467 20.9362 109.989 73.9393 105.156 71.1343 41.993 101.127 PRESSAVG: 896750 -186.539 -9.27749 83.2761 -9.27749 -57.4031 -9.7845 83.2761 -9.7845 -71.9234 GPRESSAVG: 896750 -199.089 -9.45888 77.9025 0.549692 -62.4445 -19.9051 85.5732 0.69572 -56.9418 ENERGY: 896750 2889.0359 12456.7832 6571.3415 273.3915 -120921.0754 1353.9052 0.0000 0.0000 31880.8261 -65495.7920 310.4507 -65275.6147 -65269.6094 309.7238 13.5248 46.0801 460154.5745 -105.2887 -106.1585 PRESSURE: 896800 287.887 204.712 152.715 204.712 388.719 -201.394 152.715 -201.394 485.231 GPRESSURE: 896800 329.089 106.555 181.328 256.581 470.237 -273.574 121.867 -165.185 409.25 PRESSAVG: 896800 -11.9194 33.4424 110.214 33.4424 -98.3621 15.8832 110.214 15.8832 -33.0437 GPRESSAVG: 896800 0.212726 36.4699 112.497 28.6898 -101.423 16.4818 114.799 23.9104 -40.204 ENERGY: 896800 2851.7300 12480.8594 6569.0520 261.7625 -121063.1325 1626.7524 0.0000 0.0000 31712.6610 -65560.3151 308.8131 -65337.3481 -65337.8925 309.5865 387.2790 402.8589 460089.6640 -47.7751 -47.1380 PRESSURE: 896850 -196.253 -0.749913 239.231 -0.749913 -835.036 -20.279 239.231 -20.279 -54.321 GPRESSURE: 896850 -270.608 148.969 176.853 -80.3714 -583.949 -61.1221 255.481 -134.639 -121.719 PRESSAVG: 896850 6.95693 57.9175 40.2503 57.9175 -84.0239 -12.5688 40.2503 -12.5688 -68.7672 GPRESSAVG: 896850 -1.96176 43.4084 53.4066 65.6184 -72.2763 -23.0975 25.2203 -11.8507 -66.4859 ENERGY: 896850 2877.7040 12464.7107 6580.7365 256.7068 -120939.8234 1323.7990 0.0000 0.0000 31818.8509 -65617.3156 309.8472 -65396.5726 -65390.3134 309.6816 -361.8702 -325.4255 460267.5599 -48.6114 -46.9080 PRESSURE: 896900 43.0986 -285.906 117.418 -285.906 -379.441 -22.5959 117.418 -22.5959 -46.6616 GPRESSURE: 896900 83.7659 -132.008 4.60869 -237.722 -365.158 10.5877 112.539 -205.908 -48.0631 PRESSAVG: 896900 -75.439 37.4219 116.953 37.4219 -48.0115 14.5401 116.953 14.5401 51.6806 GPRESSAVG: 896900 -73.7168 57.2816 109.869 28.164 -54.1451 21.8877 121.609 7.63328 56.1303 ENERGY: 896900 2893.2654 12539.6628 6511.1614 239.8331 -121264.9966 1515.4901 0.0000 0.0000 31913.3169 -65652.2670 310.7671 -65429.6154 -65431.9680 310.1713 -127.6681 -109.8183 459905.0727 -23.9233 -23.9106 PRESSURE: 896950 76.2894 257.322 8.737 257.322 29.1064 -247.922 8.737 -247.922 164.683 GPRESSURE: 896950 223.47 180.189 43.1352 109.136 -13.4002 -113.361 106.446 -205.379 59.613 PRESSAVG: 896950 118.46 -80.0564 100.657 -80.0564 -55.8689 -46.187 100.657 -46.187 -23.7936 GPRESSAVG: 896950 123.012 -80.5654 99.8392 -72.133 -51.1912 -37.5872 107.039 -48.4061 -32.3227 ENERGY: 896950 2861.0767 12563.1206 6534.4362 254.2979 -120928.5937 1345.2714 0.0000 0.0000 31824.0859 -65546.3050 309.8982 -65326.0494 -65322.2007 309.9375 90.0262 89.8943 460083.5187 12.9324 13.1662 WRITING COORDINATES TO DCD FILE AT STEP 897000 WRITING COORDINATES TO RESTART FILE AT STEP 897000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 897000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 897000 43.7554 156.56 158.149 156.56 294.875 258.285 158.149 258.285 39.1677 GPRESSURE: 897000 72.7022 155.339 67.5477 75.9135 385.632 227.535 229.917 235.189 -17.2169 PRESSAVG: 897000 -13.3793 45.5061 71.089 45.5061 -7.46899 77.2873 71.089 77.2873 -7.36401 GPRESSAVG: 897000 -12.8309 30.2503 80.3165 41.9204 -0.899731 71.9712 68.305 86.922 -10.2869 TIMING: 897000 CPU: 4184.03, 0.0288379/step Wall: 4184.03, 0.0288379/step, 0.841104 hours remaining, 81805 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 897000 2924.0891 12410.6362 6546.1108 262.4825 -121260.5446 1703.8415 0.0000 0.0000 31776.9448 -65636.4398 309.4391 -65411.0928 -65424.9146 309.6961 125.9327 147.0391 459976.7374 -9.4041 -8.0059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 897000 PRESSURE: 897050 -123.12 22.4651 238.241 22.4651 -221.212 177.868 238.241 177.868 -602.958 GPRESSURE: 897050 -105.933 -88.0219 190.698 125.503 -354.099 221.35 348.662 122.991 -378.35 PRESSAVG: 897050 121.753 -66.2078 75.4719 -66.2078 73.3178 100.641 75.4719 100.641 94.0279 GPRESSAVG: 897050 125.719 -51.7918 60.9305 -68.8519 67.1789 91.8695 73.885 99.1864 98.2825 ENERGY: 897050 2910.7208 12448.3108 6557.2623 261.9866 -120918.3845 1368.8730 0.0000 0.0000 31806.4519 -65564.7792 309.7265 -65344.1149 -65340.2188 309.6637 -315.7631 -279.4608 460398.8662 96.3662 97.0601 PRESSURE: 897100 -39.7472 66.2918 -148.205 66.2918 -2.56222 -43.9042 -148.205 -43.9042 22.2957 GPRESSURE: 897100 77.5834 66.79 -165.394 112.46 -32.5154 58.6404 -26.8878 28.6927 11.8287 PRESSAVG: 897100 -279.501 -31.9888 20.2266 -31.9888 -73.9497 6.23918 20.2266 6.23918 35.4226 GPRESSAVG: 897100 -279.029 -36.0981 47.4209 -28.5557 -73.6561 2.07764 14.8409 11.349 39.8208 ENERGY: 897100 2930.5885 12531.0359 6468.4170 249.9923 -120941.1206 1411.9793 0.0000 0.0000 31755.0643 -65594.0433 309.2261 -65371.7732 -65373.8544 309.5906 -6.6712 18.9656 460865.6750 -106.0093 -104.2882 PRESSURE: 897150 -166.085 -241.069 -33.0075 -241.069 -493.767 -158.754 -33.0075 -158.754 -75.6889 GPRESSURE: 897150 -138.473 -182.974 35.8035 -286.591 -237.564 -229.55 -100.658 -125.24 -265.323 PRESSAVG: 897150 -165.921 4.40933 69.8741 4.40933 46.2899 82.7493 69.8741 82.7493 -61.4797 GPRESSAVG: 897150 -164.309 4.57796 63.4829 -8.50599 54.0278 94.9339 64.0348 69.756 -68.6558 ENERGY: 897150 2959.2317 12490.4491 6535.0499 269.4076 -120936.1429 1272.8187 0.0000 0.0000 31593.8687 -65815.3172 307.6564 -65589.8299 -65603.8344 309.0001 -245.1802 -213.7865 460693.6910 -60.3702 -59.6456 PRESSURE: 897200 407.509 68.1398 -40.2098 68.1398 141.897 -18.3852 -40.2098 -18.3852 -31.5139 GPRESSURE: 897200 398.962 144.117 -72.0897 175.197 164.986 24.6426 -38.1945 18.5671 55.4043 PRESSAVG: 897200 -51.1626 19.2697 65.0018 19.2697 -153.631 -80.9653 65.0018 -80.9653 -5.38056 GPRESSAVG: 897200 -55.7021 18.4588 71.8492 18.1202 -147.116 -82.6861 75.5154 -83.7526 -4.94663 ENERGY: 897200 2902.8971 12526.1387 6481.0064 285.3075 -121442.1890 1719.5896 0.0000 0.0000 31783.5249 -65743.7247 309.5032 -65520.3212 -65528.8327 309.2587 172.6308 206.4505 459680.3980 -70.0580 -69.2549 PRESSURE: 897250 285.661 138.326 -133.319 138.326 486.261 168.203 -133.319 168.203 118.188 GPRESSURE: 897250 272.185 229.427 -260.041 171.694 484.609 26.2073 48.1995 191.388 174.879 PRESSAVG: 897250 91.4411 -157.227 152.936 -157.227 229.116 86.9193 152.936 86.9193 27.6762 GPRESSAVG: 897250 95.8991 -154.54 146.971 -136.484 221.325 73.6133 151.863 93.839 35.4687 ENERGY: 897250 2823.2775 12452.2765 6499.1164 245.3802 -121373.9203 1655.4570 0.0000 0.0000 31998.7864 -65699.6264 311.5994 -65477.2191 -65479.8986 309.8728 296.7033 310.5578 459783.2361 116.0779 117.5642 PRESSURE: 897300 -27.7213 67.7161 -77.2569 67.7161 -287.284 -146.942 -77.2569 -146.942 -88.915 GPRESSURE: 897300 -8.81772 173.345 -47.1647 -55.9724 -209.57 -136.86 73.0499 -134.527 -61.9584 PRESSAVG: 897300 3.01347 16.7898 52.6323 16.7898 -99.0217 42.7416 52.6323 42.7416 49.604 GPRESSAVG: 897300 1.52483 19.0937 55.9595 10.0559 -92.1379 57.6878 47.9833 32.323 47.2474 ENERGY: 897300 2966.9820 12583.9018 6486.2774 254.6688 -120991.2354 1326.0964 0.0000 0.0000 31600.2144 -65773.0946 307.7182 -65550.5129 -65549.1098 309.3754 -134.6400 -93.4486 459651.8293 -15.4681 -14.4552 PRESSURE: 897350 -129.534 -116.327 119.174 -116.327 -52.646 203.924 119.174 203.924 -394.599 GPRESSURE: 897350 -91.4704 -89.1306 203.119 -134.899 -169.437 198.291 -6.12228 25.4923 -226.574 PRESSAVG: 897350 -147.745 24.4308 32.5437 24.4308 58.9408 -8.96731 32.5437 -8.96731 35.8924 GPRESSAVG: 897350 -138.46 32.8476 24.5726 28.3914 59.9183 -8.76581 27.7577 -6.37347 33.2173 ENERGY: 897350 2893.2559 12358.4899 6482.5253 264.2046 -121059.1198 1439.9302 0.0000 0.0000 31715.5000 -65905.2138 308.8408 -65682.7640 -65684.4418 308.4061 -192.2596 -162.4936 458495.6579 -17.6374 -15.1082 PRESSURE: 897400 -370.735 91.8353 169.738 91.8353 -371.748 22.4841 169.738 22.4841 158.518 GPRESSURE: 897400 -390.492 82.0237 93.5272 43.4482 -206.244 115.739 57.2737 73.9639 74.325 PRESSAVG: 897400 -114.377 30.3794 5.76045 30.3794 -163.405 32.255 5.76045 32.255 -4.15089 GPRESSAVG: 897400 -126.01 26.7904 6.03367 26.1688 -161.732 35.9676 1.93791 25.7829 5.95598 ENERGY: 897400 2928.6704 12494.3142 6495.5561 258.8919 -121038.1861 1381.6351 0.0000 0.0000 31615.9462 -65863.1722 307.8714 -65644.9621 -65630.1845 309.1675 -194.6550 -174.1369 458848.4832 -93.9777 -93.9287 PRESSURE: 897450 -37.4876 40.5922 27.2399 40.5922 -311.569 83.8308 27.2399 83.8308 -99.1783 GPRESSURE: 897450 32.1949 74.2957 -3.77169 23.0619 -189.816 96.8436 -206.306 134.768 -193.458 PRESSAVG: 897450 -131.296 28.2672 204.122 28.2672 -146.881 45.7354 204.122 45.7354 -21.8551 GPRESSAVG: 897450 -124.871 33.0625 210.495 29.9013 -146.82 40.2413 192.275 54.7374 -33.6337 ENERGY: 897450 2958.2632 12489.5204 6539.5450 244.0245 -121034.8509 1330.2881 0.0000 0.0000 31626.0419 -65847.1678 307.9697 -65620.7435 -65638.2296 308.6882 -149.4118 -117.0263 459241.8171 -100.0107 -101.7746 PRESSURE: 897500 -603.663 -232.523 -129.193 -232.523 79.7373 -23.3677 -129.193 -23.3677 96.1762 GPRESSURE: 897500 -577.253 -285.924 -105.331 -285.695 119.751 -97.0257 -126.381 -66.2233 154.102 PRESSAVG: 897500 97.122 -38.1735 -129.279 -38.1735 -67.2412 57.7238 -129.279 57.7238 37.9334 GPRESSAVG: 897500 92.3407 -42.9428 -142.767 -44.5212 -63.738 55.9042 -116.55 54.0624 44.4816 TIMING: 897500 CPU: 4198.4, 0.0287337/step Wall: 4198.4, 0.0287337/step, 0.834074 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: 897500 2867.5261 12462.5278 6571.1213 263.6730 -121032.2039 1423.2839 0.0000 0.0000 31674.7796 -65769.2921 308.4443 -65550.9074 -65539.6959 308.9089 -142.5833 -101.1333 458984.4344 22.6047 24.3614 PRESSURE: 897550 -235.996 132.409 124.084 132.409 -324.097 -30.4294 124.084 -30.4294 31.9984 GPRESSURE: 897550 -180.2 219.301 48.6411 -39.0826 -357.618 -69.2643 213.716 63.4772 63.5886 PRESSAVG: 897550 -128.507 90.058 -37.2138 90.058 -45.6164 -0.411565 -37.2138 -0.411565 92.9647 GPRESSAVG: 897550 -123.938 78.7748 -37.4541 99.8274 -46.0244 0.868594 -28.289 1.11615 86.5887 ENERGY: 897550 2914.1720 12496.2244 6519.2355 263.4889 -120920.0620 1409.0908 0.0000 0.0000 31662.7422 -65655.1083 308.3270 -65433.1284 -65436.9323 308.7252 -176.0312 -158.0764 459214.9809 -27.0528 -27.7914 PRESSURE: 897600 -42.2108 -427.933 122.51 -427.933 203.48 153.26 122.51 153.26 309.51 GPRESSURE: 897600 -19.478 -402.776 168.933 -290.088 234.537 96.7486 168.7 235.144 248.705 PRESSAVG: 897600 -27.3297 -143.102 -2.46234 -143.102 -193.631 -58.8996 -2.46234 -58.8996 -71.6144 GPRESSAVG: 897600 -36.6135 -116.846 1.69617 -144.667 -197.559 -55.5689 -11.9705 -44.7614 -61.6733 ENERGY: 897600 2850.1480 12540.1182 6515.7029 251.0452 -121144.1124 1481.2099 0.0000 0.0000 31812.4418 -65693.4466 309.7848 -65472.4134 -65471.4242 309.2695 156.9266 154.5880 458491.4398 -97.5250 -98.6153 PRESSURE: 897650 -109.009 87.2916 111.318 87.2916 -63.7165 284.798 111.318 284.798 -354.443 GPRESSURE: 897650 27.0453 48.7401 128.954 20.6989 -138.192 181.661 128.206 314.097 -317.56 PRESSAVG: 897650 129.131 -52.8513 54.9646 -52.8513 11.0704 61.2187 54.9646 61.2187 30.1546 GPRESSAVG: 897650 140.781 -70.8651 57.6048 -61.1715 10.9514 64.5025 66.2948 56.6718 25.4441 ENERGY: 897650 2887.9422 12401.7893 6522.6910 262.9211 -120681.6612 1248.9820 0.0000 0.0000 31620.1355 -65737.2001 307.9121 -65519.0677 -65511.5889 309.4924 -175.7228 -142.9024 459014.5215 56.7855 59.0589 PRESSURE: 897700 -115.981 -74.4557 236.422 -74.4557 485.883 86.3446 236.422 86.3446 334.962 GPRESSURE: 897700 -93.4835 -74.8749 179.786 -12.6339 535.817 187.093 215.299 230.753 346.631 PRESSAVG: 897700 -57.5007 -3.31687 72.636 -3.31687 -86.4056 85.9227 72.636 85.9227 -57.4121 GPRESSAVG: 897700 -59.5258 -6.99679 69.2185 7.46888 -89.8745 94.1899 61.9339 77.2825 -46.0781 ENERGY: 897700 2833.0037 12336.8931 6510.6670 245.8671 -120631.4545 1302.5010 0.0000 0.0000 31743.7583 -65658.7643 309.1160 -65444.5084 -65421.0205 308.7401 234.9544 262.9883 459309.0857 -67.1061 -65.1594 PRESSURE: 897750 -109.171 -84.4088 129.458 -84.4088 -364.468 22.2996 129.458 22.2996 91.3482 GPRESSURE: 897750 -102.546 -73.1204 -4.0676 -94.8981 -301.933 -30.6903 226.871 60.1463 36.8904 PRESSAVG: 897750 -247.865 -34.2004 68.8906 -34.2004 -81.9894 -43.068 68.8906 -43.068 19.5634 GPRESSAVG: 897750 -245.404 -41.5815 71.3874 -19.3782 -81.6999 -41.3038 70.0195 -31.803 23.0823 ENERGY: 897750 2899.4701 12421.7083 6500.9629 247.1993 -120704.3818 1190.1858 0.0000 0.0000 31701.4315 -65743.4239 308.7038 -65520.3071 -65531.2967 307.8828 -127.4302 -122.5295 458917.8688 -103.4304 -101.3406 PRESSURE: 897800 -85.8274 -23.6358 6.74515 -23.6358 45.5415 169.004 6.74515 169.004 271.625 GPRESSURE: 897800 174.814 -96.4607 0.539935 -128.457 -40.5629 77.4121 286.199 271.285 186.031 PRESSAVG: 897800 -89.2038 -98.5595 3.19338 -98.5595 19.8956 -28.2806 3.19338 -28.2806 17.3364 GPRESSAVG: 897800 -91.7505 -87.3374 -5.81172 -121.771 19.2398 -39.1977 5.76598 -37.7947 20.8373 ENERGY: 897800 2828.8079 12459.6645 6544.2908 269.8537 -120771.8237 1359.5377 0.0000 0.0000 31497.6245 -65812.0447 306.7192 -65588.6340 -65599.2706 308.7556 77.1131 106.7607 458537.0856 -17.3239 -17.2245 PRESSURE: 897850 21.2248 -178.752 316.741 -178.752 -433.44 -59.4487 316.741 -59.4487 -354.381 GPRESSURE: 897850 69.0531 -14.4659 233.595 -70.4342 -434.958 -7.09124 303.114 2.79093 -293.767 PRESSAVG: 897850 105.299 -7.27895 118.094 -7.27895 -113.803 46.5838 118.094 46.5838 -61.0352 GPRESSAVG: 897850 109.611 -1.80494 118.708 0.157085 -116.23 51.5487 123.314 55.6178 -60.5049 ENERGY: 897850 2879.1689 12460.2997 6457.2982 261.4898 -120527.1566 1059.4054 0.0000 0.0000 31710.8012 -65698.6933 308.7950 -65479.1006 -65479.0706 309.0160 -255.5319 -219.8906 459468.9997 -23.1800 -22.3744 PRESSURE: 897900 -360.955 91.1418 210.17 91.1418 -498.124 -93.7097 210.17 -93.7097 -131.412 GPRESSURE: 897900 -245.389 76.8581 195.028 201.295 -514.617 -217.724 229.773 -205.608 -175.014 PRESSAVG: 897900 -120.778 -38.4165 100.968 -38.4165 -250.905 -88.813 100.968 -88.813 -31.1157 GPRESSAVG: 897900 -120.64 -35.8017 89.6458 -34.5867 -251.923 -83.64 106.465 -91.3522 -29.0205 ENERGY: 897900 2792.7546 12419.1754 6539.5745 279.7871 -120534.0892 1082.0456 0.0000 0.0000 31793.3559 -65627.3962 309.5989 -65410.5406 -65400.5054 309.1183 -330.1639 -311.6732 459023.0591 -134.2662 -133.8610 PRESSURE: 897950 211.225 -132.202 106.522 -132.202 -257.054 133.129 106.522 133.129 -145.656 GPRESSURE: 897950 196.537 -116.911 177.462 -193.801 -306.002 99.4535 104.25 36.1978 -51.1763 PRESSAVG: 897950 73.5355 81.8269 87.0746 81.8269 -155.198 -18.9456 87.0746 -18.9456 51.8954 GPRESSAVG: 897950 77.1876 81.133 99.8377 72.1515 -158.941 -10.583 85.6503 -28.4634 45.5213 ENERGY: 897950 2882.0450 12387.0088 6584.7932 243.2169 -120801.1410 1380.4433 0.0000 0.0000 31662.1222 -65661.5116 308.3210 -65440.6856 -65444.6432 308.5377 -63.8284 -53.5472 458589.8537 -9.9224 -12.0773 PRESSURE: 898000 66.3489 135.073 -201.088 135.073 -207.831 2.27371 -201.088 2.27371 -178 GPRESSURE: 898000 69.0011 86.9768 -117.721 43.9531 -113.587 71.8356 -299.801 -117.002 -254.149 PRESSAVG: 898000 173.101 -44.2192 -37.4329 -44.2192 10.5293 -59.9287 -37.4329 -59.9287 -33.2665 GPRESSAVG: 898000 161.578 -46.0563 -52.1275 -37.7335 18.4599 -65.5557 -31.9715 -56.4119 -26.3935 TIMING: 898000 CPU: 4212.79, 0.0287906/step Wall: 4212.79, 0.0287906/step, 0.831728 hours remaining, 81870 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 898000 2879.9927 12445.8812 6532.0577 233.7011 -121024.4808 1485.4988 0.0000 0.0000 31671.5549 -65775.7943 308.4129 -65555.7893 -65555.3031 309.0002 -106.4939 -99.5782 458374.7160 50.1211 51.2147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 898000 WRITING COORDINATES TO DCD FILE AT STEP 898000 WRITING COORDINATES TO RESTART FILE AT STEP 898000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 898000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 898050 391.026 -254.85 -153.486 -254.85 412.559 23.1135 -153.486 23.1135 132.068 GPRESSURE: 898050 430.352 -27.3609 -138.447 -416.593 312.945 -117.295 -211.784 -37.4553 240.583 PRESSAVG: 898050 231.848 -69.985 -16.3187 -69.985 184.485 145.256 -16.3187 145.256 19.5193 GPRESSAVG: 898050 238.482 -79.235 -2.20017 -65.0902 179.114 140.634 -17.8236 147.744 22.3971 ENERGY: 898050 2822.5689 12411.3868 6506.1400 260.3194 -121023.3466 1469.6225 0.0000 0.0000 31733.2795 -65820.0296 309.0139 -65601.0959 -65596.1312 309.0973 311.8842 327.9598 457912.3638 145.2843 146.6644 PRESSURE: 898100 129.562 -189.079 88.8325 -189.079 233.821 -105.799 88.8325 -105.799 168.361 GPRESSURE: 898100 91.1564 -120.266 111.78 -118.197 250.284 -210.256 51.334 -125.22 262.469 PRESSAVG: 898100 154.829 -98.3098 -29.1884 -98.3098 -27.4303 -29.7538 -29.1884 -29.7538 125.499 GPRESSAVG: 898100 151.627 -86.7133 -36.5748 -98.0186 -19.57 -28.05 -35.054 -28.2791 122.132 ENERGY: 898100 2933.8081 12542.1471 6501.6042 268.8349 -121077.9865 1498.2516 0.0000 0.0000 31346.2480 -65987.0925 305.2451 -65758.5916 -65790.8098 308.3520 177.2482 201.3031 457201.4607 84.2991 84.7298 PRESSURE: 898150 1.42104 -61.4167 279.67 -61.4167 836.296 186.929 279.67 186.929 253.272 GPRESSURE: 898150 124.27 -17.8957 126.308 -268.064 736.621 187.436 206.8 194.397 293.672 PRESSAVG: 898150 25.6784 -56.6916 6.97384 -56.6916 -100.133 27.0444 6.97384 27.0444 35.3297 GPRESSAVG: 898150 27.046 -63.9958 8.73964 -68.3952 -102.509 31.1466 11.0251 28.8857 29.7969 ENERGY: 898150 2823.9036 12586.1543 6539.6242 263.6201 -121336.5738 1525.3952 0.0000 0.0000 31797.8059 -65800.0704 309.6423 -65576.5565 -65586.2091 308.1001 363.6629 384.8543 457377.5054 -13.0418 -15.2221 PRESSURE: 898200 150.35 19.7496 -129.231 19.7496 -584.313 -217.589 -129.231 -217.589 -723.772 GPRESSURE: 898200 -12.8235 -10.9266 -182.632 -85.9626 -413.253 -238.496 -10.2888 -220.629 -586.341 PRESSAVG: 898200 246.599 -75.858 113.596 -75.858 92.5394 -17.907 113.596 -17.907 -42.9412 GPRESSAVG: 898200 248.31 -74.7108 112.033 -72.1801 85.4359 -8.8046 124.828 -21.6503 -38.2152 ENERGY: 898200 2967.1107 12368.4082 6568.4388 257.3456 -121023.0912 1434.9435 0.0000 0.0000 31721.6175 -65705.2269 308.9004 -65482.0508 -65487.0605 309.2736 -385.9118 -337.4724 458361.5787 98.7325 98.5104 PRESSURE: 898250 123.122 251.153 222.055 251.153 -7.83762 177.966 222.055 177.966 97.119 GPRESSURE: 898250 152.527 259.365 170.925 181.281 39.1507 178.734 189.281 233.662 49.3675 PRESSAVG: 898250 130.187 -58.52 15.2565 -58.52 -113.135 57.919 15.2565 57.919 -55.8867 GPRESSAVG: 898250 132.049 -72.0687 7.83394 -50.7963 -100.959 52.2261 14.7161 54.1235 -58.6096 ENERGY: 898250 2857.6239 12497.6367 6532.4732 262.2021 -120747.9279 1275.7208 0.0000 0.0000 31786.6034 -65535.6678 309.5332 -65312.3471 -65319.1790 309.8228 70.8013 80.3485 458667.2806 -12.9449 -9.1733 PRESSURE: 898300 193.326 -87.1495 156.014 -87.1495 -79.6214 -77.1921 156.014 -77.1921 108.852 GPRESSURE: 898300 275.294 -120.425 -35.749 -188.885 -173.053 13.7661 267.45 -54.2087 166.812 PRESSAVG: 898300 196.058 -85.8484 24.4299 -85.8484 0.142471 74.9722 24.4299 74.9722 72.2187 GPRESSAVG: 898300 200.176 -84.447 11.5597 -91.5253 -9.12352 71.648 27.9463 84.3533 69.5401 ENERGY: 898300 2861.6109 12497.8861 6490.6653 253.1166 -120883.5572 1490.5331 0.0000 0.0000 31804.3923 -65485.3530 309.7064 -65263.8608 -65262.9464 309.9941 74.1855 89.6844 459073.6397 89.4731 86.8642 PRESSURE: 898350 -9.03113 284.995 277.503 284.995 -227.741 -211.155 277.503 -211.155 528.962 GPRESSURE: 898350 6.9683 328.969 193.767 190.483 -202.88 -171.577 362.511 -121.755 566.682 PRESSAVG: 898350 -87.4285 -59.7829 13.4157 -59.7829 -159.907 -59.9522 13.4157 -59.9522 -37.6455 GPRESSAVG: 898350 -88.9263 -52.1586 19.6299 -69.1047 -164.738 -53.5789 17.0404 -65.4266 -32.6693 ENERGY: 898350 2887.1871 12494.0003 6565.3309 276.3662 -120761.3128 1296.0767 0.0000 0.0000 31780.0312 -65462.3203 309.4692 -65240.7828 -65240.0185 310.1004 97.3966 123.5904 458450.0819 -94.9935 -95.4446 PRESSURE: 898400 -336.22 -26.3954 -105.645 -26.3954 183.489 -176.727 -105.645 -176.727 -247.309 GPRESSURE: 898400 -255.472 2.03734 -124.235 -137.477 149.608 -161.434 -196.213 -112.704 -236.172 PRESSAVG: 898400 -161.28 -11.6351 -34.9317 -11.6351 -66.4728 -65.9996 -34.9317 -65.9996 -23.5173 GPRESSAVG: 898400 -156.635 -9.42535 -32.5463 -6.67261 -61.941 -70.883 -33.922 -60.9895 -28.6728 ENERGY: 898400 2866.9898 12335.3106 6560.5417 245.4711 -120234.8709 919.9657 0.0000 0.0000 31803.8812 -65502.7110 309.7014 -65283.0989 -65275.9966 309.3662 -133.3466 -114.0122 458936.3933 -83.7566 -82.4164 PRESSURE: 898450 -91.1144 42.4278 -187.44 42.4278 39.0804 168.972 -187.44 168.972 -113.206 GPRESSURE: 898450 -79.4388 -13.1629 -391.413 20.3966 26.8162 110.98 -315.366 138.172 -22.4013 PRESSAVG: 898450 -131.942 -30.0902 45.9162 -30.0902 -37.5956 -74.6574 45.9162 -74.6574 14.347 GPRESSAVG: 898450 -137.131 -39.3021 31.9891 -23.2614 -43.8178 -69.6899 34.7053 -80.3438 18.2625 ENERGY: 898450 2861.7270 12418.5145 6583.2854 264.0178 -120628.6173 1173.2199 0.0000 0.0000 31808.4928 -65519.3599 309.7463 -65297.4873 -65299.0848 308.9776 -55.0801 -25.0080 458128.5702 -51.7303 -54.2286 PRESSURE: 898500 283.548 -262.834 -181.439 -262.834 -139.559 24.4997 -181.439 24.4997 -46.8996 GPRESSURE: 898500 221.453 -217.02 -165.154 -170.143 6.35163 51.2459 -214.611 146.374 -26.4649 PRESSAVG: 898500 -80.4054 3.66729 -77.0686 3.66729 228.532 108.405 -77.0686 108.405 -0.787486 GPRESSAVG: 898500 -85.4687 -5.27973 -63.9084 9.85107 235.221 98.3322 -64.5853 111.003 -0.699801 TIMING: 898500 CPU: 4227.24, 0.0289061/step Wall: 4227.24, 0.0289061/step, 0.831051 hours remaining, 81654 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 898500 2801.3305 12374.4125 6550.4718 239.9685 -120719.5845 1283.3891 0.0000 0.0000 31939.0005 -65531.0115 311.0172 -65313.5034 -65296.2071 309.7935 32.3632 67.1133 458737.0183 49.1129 49.6842 PRESSURE: 898550 -216.517 -507.966 50.1158 -507.966 59.1497 154.969 50.1158 154.969 -226.951 GPRESSURE: 898550 -307.035 -326.94 -42.0679 -378.782 99.865 25.9639 197.693 154.181 -86.7377 PRESSAVG: 898550 72.4603 -41.57 -96.1458 -41.57 281.531 132.11 -96.1458 132.11 -1.43561 GPRESSAVG: 898550 69.7932 -16.7433 -94.9798 -33.031 286.881 134.515 -103.797 133.75 -2.33241 ENERGY: 898550 2847.9942 12619.5397 6617.4385 263.9489 -120765.5956 1284.6339 0.0000 0.0000 31696.0031 -65436.0373 308.6509 -65215.0672 -65213.1705 310.0445 -128.1062 -97.9694 459049.9110 117.5187 118.1141 PRESSURE: 898600 -38.4051 122.452 -113.433 122.452 263.795 79.4095 -113.433 79.4095 524.139 GPRESSURE: 898600 75.3768 19.7339 -45.4476 50.705 224.109 65.2882 -53.2997 195.214 548.145 PRESSAVG: 898600 27.8364 -29.4368 86.2599 -29.4368 108.306 49.9246 86.2599 49.9246 5.21978 GPRESSAVG: 898600 29.7696 -32.1349 86.0109 -26.7435 100.926 44.3483 82.3154 54.817 6.51445 ENERGY: 898600 2886.7960 12474.0811 6575.0667 256.3411 -120889.4835 1540.3686 0.0000 0.0000 31860.8036 -65296.0262 310.2557 -65074.8427 -65074.8351 309.6089 249.8433 282.5436 458829.9513 47.1208 45.7366 PRESSURE: 898650 196.326 92.378 278.426 92.378 252.226 -32.5045 278.426 -32.5045 364.578 GPRESSURE: 898650 262.724 39.7164 382.952 95.3899 221.811 -59.9964 162.634 134.362 364.006 PRESSAVG: 898650 65.3765 44.4367 -169.705 44.4367 3.12036 45.7565 -169.705 45.7565 72.3135 GPRESSAVG: 898650 61.0276 35.7413 -165.525 42.9865 9.00371 50.7862 -168.729 45.0226 62.0531 ENERGY: 898650 2800.5271 12506.0763 6570.6571 269.2492 -120942.7194 1628.1635 0.0000 0.0000 31940.2128 -65227.8334 311.0290 -65005.9332 -65008.6526 311.0090 271.0435 282.8471 458849.2544 46.9368 44.0282 PRESSURE: 898700 -60.7878 97.3945 140.012 97.3945 70.321 -20.3766 140.012 -20.3766 -55.7982 GPRESSURE: 898700 -46.9447 183.83 237.167 152.15 110.265 -81.042 13.2893 68.1822 -79.8143 PRESSAVG: 898700 30.5355 80.214 106.409 80.214 15.4329 48.6747 106.409 48.6747 -55.6854 GPRESSAVG: 898700 31.5051 90.9938 100.568 82.7929 20.5049 50.8732 101.041 42.3337 -69.9143 ENERGY: 898700 2881.2251 12405.0819 6607.2916 280.7942 -120872.1665 1432.4545 0.0000 0.0000 31862.3103 -65403.0089 310.2704 -65182.2362 -65178.5337 309.6934 -15.4217 -5.4981 459902.4308 -3.2390 -5.9681 PRESSURE: 898750 -130.659 26.9588 -298.099 26.9588 -78.1083 250.625 -298.099 250.625 429.598 GPRESSURE: 898750 -38.9806 -48.0677 -304.922 63.9706 4.66713 240.247 -236.997 282.39 397.983 PRESSAVG: 898750 -79.2931 58.3126 -70.3182 58.3126 84.7905 -107.19 -70.3182 -107.19 -22.0112 GPRESSAVG: 898750 -84.344 55.7534 -78.3379 50.7739 77.5714 -112.093 -69.7841 -106.258 -9.30062 ENERGY: 898750 2898.8156 12478.1099 6565.6347 244.5491 -120492.7107 1299.0360 0.0000 0.0000 31602.1481 -65404.4173 307.7370 -65184.5423 -65176.0071 309.4707 73.6102 121.2232 460194.8449 -5.5046 -5.3577 PRESSURE: 898800 -404.27 421.658 -50.886 421.658 -494.771 549.576 -50.886 549.576 -251.451 GPRESSURE: 898800 -371.959 409.617 -133.652 381.372 -372.638 411.029 3.55767 470.757 -348.494 PRESSAVG: 898800 -152.033 -78.5547 -81.696 -78.5547 -24.2088 126.684 -81.696 126.684 -104.536 GPRESSAVG: 898800 -139.557 -81.4082 -76.0552 -72.2475 -32.2719 112.552 -77.4446 123.337 -106.497 ENERGY: 898800 2944.9472 12563.8002 6567.5281 253.1755 -120541.1827 1250.2785 0.0000 0.0000 31599.1040 -65362.3491 307.7073 -65139.6786 -65144.4106 308.9554 -383.4975 -364.3638 460299.3149 -93.5926 -92.7755 PRESSURE: 898850 523.669 -138.081 -334.004 -138.081 -412.068 -50.9282 -334.004 -50.9282 -313.835 GPRESSURE: 898850 398.037 -222.589 -247.615 -130.986 -293.65 16.7331 -229.741 -70.2783 -288.986 PRESSAVG: 898850 -31.1258 -0.140758 -12.3249 -0.140758 53.338 67.0452 -12.3249 67.0452 -12.5872 GPRESSAVG: 898850 -36.5585 3.6692 -14.2657 -10.2671 54.8774 84.3593 -9.76364 47.9742 -9.01085 ENERGY: 898850 2961.6959 12482.6021 6554.9439 270.3689 -120684.9009 1350.5081 0.0000 0.0000 31751.4307 -65313.3513 309.1907 -65092.6919 -65089.1952 310.4851 -67.4114 -61.5330 459750.1070 3.2083 3.1027 PRESSURE: 898900 -3.64514 230.581 -59.6571 230.581 153.297 -46.2896 -59.6571 -46.2896 579.26 GPRESSURE: 898900 136.086 207.865 201.971 308.677 136.773 -76.9318 -206.938 25.9567 568.14 PRESSAVG: 898900 28.1982 -7.27884 -181.661 -7.27884 150.739 -7.341 -181.661 -7.341 30.7794 GPRESSAVG: 898900 26.3205 -18.7611 -178.631 0.14792 153.369 -12.1134 -181.865 14.0298 23.6177 ENERGY: 898900 2929.2301 12443.7393 6545.1467 270.2983 -121120.7046 1659.4723 0.0000 0.0000 31882.3903 -65390.4276 310.4659 -65167.9132 -65167.7970 310.6691 242.9706 280.3332 459243.8061 69.9055 67.7690 PRESSURE: 898950 -145.517 -91.8248 117.789 -91.8248 31.3381 -311.352 117.789 -311.352 -255.838 GPRESSURE: 898950 -59.7262 -193.064 115.297 37.9478 -11.5795 -299.874 -6.74628 -287.606 -209.063 PRESSAVG: 898950 48.0194 -31.5539 57.7186 -31.5539 -89.7989 -59.4782 57.7186 -59.4782 58.8242 GPRESSAVG: 898950 49.289 -29.1603 50.9519 -20.1911 -88.6761 -54.9945 39.5897 -76.8228 57.392 ENERGY: 898950 2895.6649 12545.1368 6576.4644 236.5066 -120640.7723 1179.6337 0.0000 0.0000 31819.3194 -65388.0464 309.8518 -65163.9702 -65171.0005 309.7966 -123.3391 -93.4563 460688.4555 5.6816 6.0016 WRITING COORDINATES TO DCD FILE AT STEP 899000 WRITING COORDINATES TO RESTART FILE AT STEP 899000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 899000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 899000 393.807 -206.966 -281.448 -206.966 255.284 -177.639 -281.448 -177.639 218.123 GPRESSURE: 899000 277.78 -103.514 -107.653 -118.663 327.263 -193.143 -288.781 -227.559 336.142 PRESSAVG: 899000 -58.8862 -102.059 -23.59 -102.059 -34.016 12.714 -23.59 12.714 -7.75191 GPRESSAVG: 899000 -57.3755 -96.101 -14.5931 -106.709 -38.4696 14 -23.2312 18.727 -0.157217 TIMING: 899000 CPU: 4241.67, 0.0288483/step Wall: 4241.67, 0.0288483/step, 0.825383 hours remaining, 81805 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 899000 2872.3792 12455.2037 6555.9188 241.4240 -121148.3686 1650.1164 0.0000 0.0000 31899.4962 -65473.8304 310.6325 -65252.8253 -65242.7057 309.6241 289.0715 313.7284 460604.5361 -33.5514 -32.0008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 899000 PRESSURE: 899050 -146.497 -238.128 162.594 -238.128 177.657 98.1799 162.594 98.1799 -422.963 GPRESSURE: 899050 -88.0425 -40.5069 155.093 -362.132 154.566 -99.5238 220.567 108.451 -338.431 PRESSAVG: 899050 128.395 -60.3231 79.764 -60.3231 104.168 -123.755 79.764 -123.755 -71.721 GPRESSAVG: 899050 128.455 -67.3578 74.0887 -56.7692 105.106 -137.317 95.8449 -121.574 -71.4345 ENERGY: 899050 2932.9746 12593.9114 6557.5448 258.9230 -120899.2882 1417.9102 0.0000 0.0000 31755.0045 -65383.0198 309.2255 -65157.3571 -65169.5703 310.5896 -130.6008 -90.6359 460310.1118 53.6140 54.0420 PRESSURE: 899100 319.749 -83.0332 -32.9271 -83.0332 -211.423 17.9217 -32.9271 17.9217 227.205 GPRESSURE: 899100 283.609 23.7328 -82.5787 -126.717 -36.9035 129.954 64.8788 185.146 194.012 PRESSAVG: 899100 101.117 20.5812 177.547 20.5812 163.714 29.01 177.547 29.01 68.0502 GPRESSAVG: 899100 96.7 12.9999 184.066 20.1051 167.961 33.3539 163.86 34.5164 67.4521 ENERGY: 899100 2835.0997 12497.4166 6563.1125 257.0430 -121078.6149 1595.9443 0.0000 0.0000 32040.0219 -65289.9769 312.0009 -65065.4112 -65072.8507 311.2518 111.8438 146.9059 460226.6091 110.9606 110.7044 PRESSURE: 899150 26.0991 233.39 60.6975 233.39 -176.037 161.398 60.6975 161.398 29.8352 GPRESSURE: 899150 -26.9299 330.317 102.495 295.49 -119.063 69.7168 8.91574 80.8013 82.2366 PRESSAVG: 899150 114.734 57.4448 -9.98459 57.4448 -42.2898 25.8954 -9.98459 25.8954 -27.4527 GPRESSAVG: 899150 118.944 79.3862 -5.90215 51.6903 -45.06 23.1308 -0.565366 16.8733 -29.8385 ENERGY: 899150 2867.6475 12621.3928 6523.5735 263.7324 -121125.0311 1546.9777 0.0000 0.0000 31998.5555 -65303.1516 311.5971 -65078.7105 -65083.4997 311.5323 -40.0342 -21.2521 460530.1623 14.9973 14.6817 PRESSURE: 899200 -15.0645 275.998 90.6291 275.998 13.5201 -117.637 90.6291 -117.637 127.224 GPRESSURE: 899200 10.8779 137.042 160.128 388.018 -75.2817 -176.765 12.7619 -30.1835 264.069 PRESSAVG: 899200 -103.601 76.9751 -66.0274 76.9751 -74.6856 -1.91065 -66.0274 -1.91065 -70.0709 GPRESSAVG: 899200 -108.07 81.0279 -69.2961 77.8567 -66.6788 -12.6285 -76.5045 0.512041 -65.6353 ENERGY: 899200 2877.0718 12495.8159 6551.3600 240.0422 -120721.0843 1369.4129 0.0000 0.0000 31853.6819 -65333.6997 310.1864 -65114.0885 -65101.4666 309.9225 41.8932 66.5550 460401.4234 -82.7859 -80.1279 PRESSURE: 899250 128.569 186.198 -122.542 186.198 96.8702 460.032 -122.542 460.032 -82.0139 GPRESSURE: 899250 174.387 72.4732 -166.763 132.439 -2.91365 541.69 16.4555 273.201 56.4686 PRESSAVG: 899250 275.179 20.752 59.3507 20.752 5.45253 61.3849 59.3507 61.3849 -72.0181 GPRESSAVG: 899250 280.207 3.90755 61.5165 27.5239 6.84535 77.1369 65.5301 68.1948 -76.0486 ENERGY: 899250 2959.8990 12546.3035 6574.1761 256.3807 -120798.5692 1469.0380 0.0000 0.0000 31697.2163 -65295.5557 308.6627 -65072.2916 -65074.4317 309.8219 47.8083 75.9808 460486.6038 69.5380 70.3346 PRESSURE: 899300 310.598 124.109 -353.783 124.109 39.5146 91.1338 -353.783 91.1338 371.896 GPRESSURE: 899300 287.221 82.2327 -264.628 66.1288 7.76019 -9.33352 -344.214 29.0631 479.188 PRESSAVG: 899300 10.7921 114.454 -8.55915 114.454 43.2423 97.4597 -8.55915 97.4597 -7.42113 GPRESSAVG: 899300 18.7116 120.518 -6.48224 96.2353 37.1711 83.1707 -13.3076 101.191 -9.09079 ENERGY: 899300 2916.4930 12519.7835 6546.9072 250.8449 -121098.9629 1631.4216 0.0000 0.0000 31912.4543 -65321.0583 310.7587 -65100.1454 -65097.2734 310.7281 240.6695 258.0562 460148.5364 15.5378 15.5973 PRESSURE: 899350 104.992 11.2939 -229.696 11.2939 150.258 104.486 -229.696 104.486 370.691 GPRESSURE: 899350 -14.3746 18.8493 -272.437 -74.7039 223.106 -32.9651 -231.839 105.429 495.737 PRESSAVG: 899350 113.521 50.0546 95.6316 50.0546 -8.85837 103.57 95.6316 103.57 -117.623 GPRESSAVG: 899350 106.436 52.2788 100.007 52.9295 -1.90223 108.166 96.6293 90.8295 -117.593 ENERGY: 899350 2845.6941 12463.0826 6526.9949 243.0249 -120710.0996 1466.8577 0.0000 0.0000 31761.4709 -65402.9745 309.2884 -65182.5863 -65178.1715 309.7192 208.6466 234.8228 460765.6646 -4.3201 -4.3531 PRESSURE: 899400 -384.728 -94.7002 2.67927 -94.7002 -4.05639 103.622 2.67927 103.622 -239.179 GPRESSURE: 899400 -262.493 18.785 14.7845 43.3604 -46.5072 88.9066 1.39061 42.2312 -225.711 PRESSAVG: 899400 -140.292 11.9425 15.5079 11.9425 -2.74629 65.7688 15.5079 65.7688 -51.5676 GPRESSAVG: 899400 -136.844 8.79872 8.77438 16.5656 -4.51141 63.4749 12.8562 72.116 -51.8466 ENERGY: 899400 2856.0727 12581.2749 6503.1945 273.9901 -120778.0140 1345.9570 0.0000 0.0000 31796.6893 -65420.8356 309.6314 -65198.4799 -65201.3592 308.6922 -209.3212 -178.2373 461073.9634 -64.8687 -64.4005 PRESSURE: 899450 44.4576 -11.4369 251.874 -11.4369 121.461 -56.01 251.874 -56.01 99.4762 GPRESSURE: 899450 105.055 146.432 246.321 93.4416 212.625 -87.5439 54.9132 -209.893 49.3527 PRESSAVG: 899450 -194.639 -73.6483 -56.6618 -73.6483 51.1153 92.3399 -56.6618 92.3399 113.086 GPRESSAVG: 899450 -198.399 -71.2296 -55.0666 -72.4395 53.5212 87.6056 -61.322 97.3237 113.884 ENERGY: 899450 2915.4704 12381.4513 6471.3721 270.3157 -120637.7935 1353.8023 0.0000 0.0000 31803.6840 -65441.6977 309.6995 -65224.1508 -65208.7001 309.6733 88.4649 122.3442 461499.6825 -10.1461 -10.3313 PRESSURE: 899500 -180.02 226.032 -59.8617 226.032 65.1976 303.748 -59.8617 303.748 350.468 GPRESSURE: 899500 -97.2498 195.973 -58.7593 38.5904 155.863 179.051 -66.2893 416.968 222.397 PRESSAVG: 899500 133.522 41.0788 5.71108 41.0788 -22.2813 49.7959 5.71108 49.7959 -97.8736 GPRESSAVG: 899500 129.864 44.7809 -2.7179 30.371 -17.5001 47.5972 16.7706 47.892 -103.19 TIMING: 899500 CPU: 4255.97, 0.028598/step Wall: 4255.97, 0.028598/step, 0.81425 hours remaining, 81651 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 899500 2854.8286 12607.9396 6476.4968 257.4810 -121185.8679 1591.0132 0.0000 0.0000 31759.5037 -65638.6051 309.2693 -65410.3147 -65435.7790 309.6892 78.5486 93.6701 460344.0459 4.4559 3.0580 PRESSURE: 899550 -140.032 -296.693 221.97 -296.693 -21.2082 180.388 221.97 180.388 -46.2463 GPRESSURE: 899550 -69.4397 -238.651 126.141 -318.766 43.0239 181.871 99.0593 22.0846 -95.5466 PRESSAVG: 899550 2.55087 -11.984 71.3496 -11.984 9.02885 24.8185 71.3496 24.8185 58.2612 GPRESSAVG: 899550 9.027 -19.719 84.565 -4.90143 3.82168 33.4152 66.3423 22.6571 62.0043 ENERGY: 899550 2866.8422 12442.0514 6579.0144 271.6170 -120494.9371 1244.8030 0.0000 0.0000 31443.3145 -65647.2946 306.1903 -65423.3609 -65434.0245 308.0593 -69.1622 -40.6542 460558.6336 23.2803 24.9510 PRESSURE: 899600 262.217 -124.686 130.271 -124.686 -277.479 253.399 130.271 253.399 -680.21 GPRESSURE: 899600 265.394 -244.63 231.149 -207.316 -349.064 281.346 -8.44601 125.681 -612.608 PRESSAVG: 899600 -30.0693 -74.4143 -21.3818 -74.4143 -88.6697 87.073 -21.3818 87.073 75.479 GPRESSAVG: 899600 -32.9574 -77.8171 -14.0748 -69.5614 -89.0536 89.8342 -26.8462 86.6803 72.3832 ENERGY: 899600 2900.8795 12507.5684 6530.4571 258.7041 -120853.3825 1321.6494 0.0000 0.0000 31735.3733 -65598.7509 309.0343 -65378.6207 -65375.2840 308.7498 -231.8240 -232.0924 460160.5520 -14.4200 -16.5426 PRESSURE: 899650 347.398 76.6046 322.445 76.6046 144.638 -175.187 322.445 -175.187 52.262 GPRESSURE: 899650 317.639 -37.428 306.402 149.447 48.9736 -69.7218 345.383 -353.719 187.323 PRESSAVG: 899650 -50.5729 44.6812 -35.2855 44.6812 -16.9542 -22.3137 -35.2855 -22.3137 -78.8972 GPRESSAVG: 899650 -46.8604 35.2803 -50.7609 46.2322 -28.2172 -18.0325 -31.6028 -17.6449 -68.4322 ENERGY: 899650 2829.1398 12433.5018 6527.8605 263.0458 -120703.3478 1295.2363 0.0000 0.0000 31711.2960 -65643.2677 308.7999 -65421.2167 -65426.3629 308.8914 181.4328 184.6452 460412.1004 -48.8081 -47.8366 PRESSURE: 899700 -148.666 -44.0968 -81.6952 -44.0968 -4.36172 381.615 -81.6952 381.615 -276.445 GPRESSURE: 899700 -77.0532 2.44016 56.7067 25.5242 -174.956 372.309 -30.336 151.099 -100.656 PRESSAVG: 899700 -103.542 84.4715 -26.1494 84.4715 -103.998 33.5383 -26.1494 33.5383 54.2276 GPRESSAVG: 899700 -104.166 98.0434 -16.9237 74.159 -105.496 39.463 -26.1561 17.1148 56.7036 ENERGY: 899700 2860.4766 12539.7942 6537.9575 256.5762 -120829.9904 1362.6274 0.0000 0.0000 31536.8581 -65735.7006 307.1012 -65514.1018 -65518.5468 308.9101 -143.1578 -117.5550 460078.3733 -51.1041 -50.9864 PRESSURE: 899750 -243.893 8.77719 204.706 8.77719 -291.916 118.484 204.706 118.484 -260.171 GPRESSURE: 899750 -147.911 14.1809 280.926 41.1495 -292.553 171.024 194.2 226.531 -229.323 PRESSAVG: 899750 -85.9283 -15.7461 -9.92091 -15.7461 47.5146 113.361 -9.92091 113.361 -4.87709 GPRESSAVG: 899750 -85.1088 -18.216 -11.0677 -13.187 54.168 110.664 -1.11204 116.571 -16.5401 ENERGY: 899750 2895.8190 12421.0258 6497.3061 257.9046 -120808.7514 1313.0006 0.0000 0.0000 31686.9504 -65736.7449 308.5628 -65519.8321 -65505.3545 308.0651 -265.3268 -223.2622 460194.3144 -14.4303 -15.8269 PRESSURE: 899800 62.9189 334.119 -245.176 334.119 57.9169 -122.686 -245.176 -122.686 154.432 GPRESSURE: 899800 81.4196 206.618 -342.898 272.53 71.4188 -168.589 -315.796 -58.7298 218.714 PRESSAVG: 899800 -34.5552 -56.3035 -125.846 -56.3035 -165.294 46.6069 -125.846 46.6069 -100.208 GPRESSAVG: 899800 -35.9762 -61.3994 -127.051 -55.3062 -173.743 41.2186 -122.414 52.4417 -95.4527 ENERGY: 899800 2830.9433 12356.2338 6500.9773 246.8832 -120737.7008 1364.1194 0.0000 0.0000 31667.9758 -65770.5680 308.3780 -65548.2620 -65555.4363 308.9105 91.7561 123.8508 459352.8146 -100.0191 -101.7240 PRESSURE: 899850 170.114 59.9226 -196.889 59.9226 139.262 -77.0565 -196.889 -77.0565 277.084 GPRESSURE: 899850 123.002 -27.887 -313.551 -3.51176 115.87 -109.838 -274.469 224.309 447.722 PRESSAVG: 899850 124.171 29.798 -193.696 29.798 -89.3577 -3.16108 -193.696 -3.16108 91.0669 GPRESSAVG: 899850 121.26 37.7223 -198.945 28.4886 -80.8472 -1.62145 -196.451 9.63963 84.6866 ENERGY: 899850 2834.7867 12288.5792 6542.8901 268.8950 -120829.4929 1330.5002 0.0000 0.0000 31911.9208 -65651.9210 310.7535 -65435.3169 -65425.4702 308.6296 195.4866 228.8646 458723.3619 41.9601 41.6997 PRESSURE: 899900 -143.588 -183.67 -180.301 -183.67 -38.283 210.482 -180.301 210.482 -490.928 GPRESSURE: 899900 -125.691 -189.976 -255.358 -179.94 7.70958 208.721 -115.526 273.851 -551.42 PRESSAVG: 899900 -78.3683 -61.8821 -150.649 -61.8821 -63.7569 115.036 -150.649 115.036 -76.9998 GPRESSAVG: 899900 -75.0028 -56.2645 -143.868 -75.9598 -64.5113 114.393 -147.79 108.38 -80.6646 ENERGY: 899900 2871.3722 12426.5560 6566.8841 273.2703 -120467.8328 1147.0219 0.0000 0.0000 31619.9172 -65562.8112 307.9100 -65340.0766 -65349.8294 308.9553 -224.2666 -223.1338 459577.4282 -73.0417 -73.3929 PRESSURE: 899950 -614.628 -170.366 121.305 -170.366 -393.344 -107.553 121.305 -107.553 110.021 GPRESSURE: 899950 -545.606 -60.4737 -114.191 -236.477 -345.899 -60.5602 76.8992 30.1899 35.5725 PRESSAVG: 899950 -225.984 33.5835 -72.4463 33.5835 -7.53892 195.509 -72.4463 195.509 7.27556 GPRESSAVG: 899950 -231.564 31.0949 -78.2475 46.0371 -10.2356 193.973 -77.7737 197.049 7.5396 ENERGY: 899950 2863.1693 12508.9546 6474.2769 267.1769 -120691.6475 1141.2490 0.0000 0.0000 31860.9848 -65575.8360 310.2575 -65352.3147 -65359.0623 309.2010 -299.3169 -285.3109 459752.5861 -75.4158 -78.0868 PRESSURE: 900000 -358.264 291.834 22.454 291.834 -83.2451 72.7136 22.454 72.7136 180.948 GPRESSURE: 900000 -294.38 196.016 30.7246 262.593 -117.336 133.056 58.0119 11.9512 211.608 PRESSAVG: 900000 9.00268 -73.9946 -5.10332 -73.9946 147.505 139.679 -5.10332 139.679 102.559 GPRESSAVG: 900000 10.6803 -86.271 -1.2109 -70.3959 141.491 141.844 -8.63935 137.614 107.165 TIMING: 900000 CPU: 4270.34, 0.0287485/step Wall: 4270.34, 0.0287485/step, 0.81454 hours remaining, 81789 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900000 2839.8108 12396.2736 6480.5600 251.2933 -120745.9439 1261.2166 0.0000 0.0000 31961.6459 -65555.1437 311.2377 -65331.5242 -65338.3988 309.7559 -86.8536 -66.7025 459298.0035 86.3555 86.4455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900000 WRITING COORDINATES TO DCD FILE AT STEP 900000 WRITING COORDINATES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 900050 206.062 290.723 162.55 290.723 -49.8619 133.221 162.55 133.221 -361.8 GPRESSURE: 900050 257.734 240.541 160.697 280.374 5.23981 71.408 32.5898 92.6946 -338.633 PRESSAVG: 900050 -56.0402 71.6642 40.1861 71.6642 -99.0197 -33.0602 40.1861 -33.0602 -60.43 GPRESSAVG: 900050 -55.879 82.8633 43.222 70.7744 -95.6421 -37.5702 39.8059 -34.1367 -60.4207 ENERGY: 900050 2973.0249 12386.5739 6483.3389 248.9519 -121097.3666 1460.8200 0.0000 0.0000 31912.4124 -65632.2446 310.7583 -65407.6577 -65417.9576 309.9610 -68.5335 -25.2200 459201.4237 -71.8300 -70.6473 PRESSURE: 900100 79.7319 -132.956 -117.028 -132.956 357.394 210.269 -117.028 210.269 382.6 GPRESSURE: 900100 101.785 -130.667 -83.0482 -98.4768 286.209 300.705 -126.603 159.157 464.728 PRESSAVG: 900100 -172.519 -2.69579 -81.8017 -2.69579 190.907 134.123 -81.8017 134.123 57.9906 GPRESSAVG: 900100 -170.886 -14.8055 -83.7751 -9.07564 185.975 138.611 -61.2746 128.684 58.5466 ENERGY: 900100 2840.2935 12577.1663 6503.9573 267.2308 -120937.3190 1445.3194 0.0000 0.0000 31672.7259 -65630.6258 308.4243 -65405.5570 -65417.4091 309.4963 273.2421 284.2407 458844.9974 25.4593 24.5451 PRESSURE: 900150 -144.712 -38.931 -315.279 -38.931 58.6102 -245.995 -315.279 -245.995 20.9788 GPRESSURE: 900150 -84.9505 120.177 -310.896 4.59983 139.973 -156.904 -239.862 -121.205 -19.9062 PRESSAVG: 900150 141.008 25.9481 -75.7848 25.9481 120.81 -40.1565 -75.7848 -40.1565 -7.33856 GPRESSAVG: 900150 143.607 25.0366 -68.1286 38.1344 116.239 -41.0708 -88.2587 -29.724 -4.5193 ENERGY: 900150 2884.2689 12485.0374 6492.5340 284.5897 -120884.6907 1425.0315 0.0000 0.0000 31688.0031 -65625.2262 308.5730 -65400.9603 -65410.5219 309.2474 -21.7076 11.7054 459660.4444 84.8264 85.1088 PRESSURE: 900200 -860.389 -109.782 -52.4142 -109.782 -525.854 233.089 -52.4142 233.089 -5.37843 GPRESSURE: 900200 -887.259 -24.5327 -53.129 -17.7947 -402.521 196.403 116.381 57.7833 -21.5874 PRESSAVG: 900200 -287.434 77.9422 -5.3026 77.9422 -173.939 109.063 -5.3026 109.063 -134.997 GPRESSAVG: 900200 -297.844 86.4106 -7.7564 82.422 -161.658 99.559 11.0861 111.847 -134.064 ENERGY: 900200 2916.2343 12407.5111 6450.6797 249.8516 -120585.3632 1068.0437 0.0000 0.0000 31777.0187 -65716.0242 309.4399 -65495.2969 -65492.0663 307.8608 -463.8739 -437.1222 460019.2618 -198.7900 -197.8554 PRESSURE: 900250 30.0603 -263.841 146.83 -263.841 -22.6409 14.092 146.83 14.092 124.376 GPRESSURE: 900250 117.02 -245.085 113.457 -290.567 -24.1889 90.6339 77.9481 -3.90599 74.6312 PRESSAVG: 900250 -4.77835 -28.5899 -25.0648 -28.5899 -10.449 211.352 -25.0648 211.352 -28.0241 GPRESSAVG: 900250 2.39687 -31.4411 -22.2903 -33.2662 -19.6262 208.67 -32.7387 199.957 -32.4741 ENERGY: 900250 2877.4940 12556.1566 6547.1537 251.0368 -120826.9512 1352.8700 0.0000 0.0000 31681.3909 -65560.8491 308.5086 -65338.9617 -65342.6593 308.7027 43.9320 55.8209 459693.5515 -14.4171 -16.5678 PRESSURE: 900300 -231.099 196.803 144.343 196.803 -130.077 85.7223 144.343 85.7223 -445.782 GPRESSURE: 900300 -146.885 170.724 205.82 185.987 -200.578 54.7486 160.532 144.087 -390.911 PRESSAVG: 900300 62.9484 85.7403 57.106 85.7403 178.096 53.3274 57.106 53.3274 62.8343 GPRESSAVG: 900300 61.3852 92.3129 47.6169 76.4166 172.055 60.7786 60.6006 67.4621 74.046 ENERGY: 900300 2860.1651 12554.5727 6524.1074 266.7766 -120921.4268 1317.4142 0.0000 0.0000 31889.3792 -65509.0116 310.5340 -65286.7016 -65292.3806 309.3154 -268.9862 -246.1243 459085.4117 101.2930 102.4956 PRESSURE: 900350 486.467 -201.947 -3.00585 -201.947 -591.089 141.1 -3.00585 141.1 493.668 GPRESSURE: 900350 497.186 -267.167 85.0543 -125.043 -380.065 159.549 -22.4126 -90.7021 367.231 PRESSAVG: 900350 30.0517 -28.5248 -43.9607 -28.5248 -46.3077 -33.9881 -43.9607 -33.9881 -36.169 GPRESSAVG: 900350 35.1776 -25.2364 -38.3891 -26.8927 -36.8756 -39.2182 -49.7461 -46.633 -46.0344 ENERGY: 900350 2870.8221 12485.0500 6514.2450 272.4224 -121162.1006 1586.5338 0.0000 0.0000 31899.0076 -65534.0197 310.6278 -65308.2446 -65325.1411 310.5594 129.6822 161.4504 458880.4065 -17.4750 -15.9108 LDB: TIME 4288.61 LOAD: AVG 2.65498 MAX 2.80122 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.808716 LDB: TIME 4288.61 LOAD: AVG 2.65498 MAX 2.70721 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.808716 PRESSURE: 900400 -485.303 -176.807 152.95 -176.807 289.076 -276.571 152.95 -276.571 -648.764 GPRESSURE: 900400 -432.941 -3.25297 -14.025 -181.685 310.856 -191.098 135.63 -169.066 -650.586 PRESSAVG: 900400 -25.7994 -93.0796 105.735 -93.0796 124.544 40.6299 105.735 40.6299 68.8326 GPRESSAVG: 900400 -37.2028 -104.951 100.837 -92.6063 128.239 39.4818 104.054 42.848 71.5849 ENERGY: 900400 2904.8541 12403.1622 6583.6361 270.3266 -120575.5163 1379.8772 0.0000 0.0000 31540.3544 -65493.3057 307.1352 -65272.5292 -65268.2640 309.9170 -281.6635 -257.5572 459883.3787 55.8592 54.2070 PRESSURE: 900450 245.827 -12.95 -124.203 -12.95 523.505 98.0802 -124.203 98.0802 15.3645 GPRESSURE: 900450 345.63 44.3032 -43.5724 -33.1001 452.723 -1.05975 -77.568 103.913 64.5615 PRESSAVG: 900450 -174.068 -85.2394 63.5006 -85.2394 133.036 78.8207 63.5006 78.8207 -85.0258 GPRESSAVG: 900450 -166.62 -73.5484 64.5203 -88.1995 124.118 97.7788 70.6692 84.0126 -81.3843 ENERGY: 900450 2898.7779 12395.3398 6554.3072 279.2664 -120983.4775 1528.7741 0.0000 0.0000 31834.2399 -65492.7723 309.9971 -65269.6181 -65277.8581 310.4359 261.5657 287.6383 459756.1625 -42.0192 -41.2954 PRESSURE: 900500 378.156 75.1765 -31.8042 75.1765 454.027 94.7281 -31.8042 94.7281 130.607 GPRESSURE: 900500 405.015 66.197 39.8534 162.782 498.035 113.015 -83.5715 152.651 82.2552 PRESSAVG: 900500 158.431 10.18 21.4031 10.18 193.889 73.8357 21.4031 73.8357 42.1565 GPRESSAVG: 900500 163.925 1.2702 20.8912 24.0811 195.798 67.0418 19.971 75.2837 38.0635 TIMING: 900500 CPU: 4284.77, 0.0288615/step Wall: 4284.77, 0.0288615/step, 0.813733 hours remaining, 81635 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900500 2896.3444 12461.0819 6521.0090 283.1714 -121004.3602 1594.1644 0.0000 0.0000 31782.6361 -65465.9530 309.4946 -65246.8881 -65235.9011 309.8431 320.9301 328.4352 460107.4152 131.4922 132.5954 PRESSURE: 900550 -434.363 -96.4143 -10.1497 -96.4143 204.329 -71.6683 -10.1497 -71.6683 -653.16 GPRESSURE: 900550 -551.817 -66.4139 57.194 -60.3315 193.774 -185.637 -78.2599 -51.5561 -483.127 PRESSAVG: 900550 101.752 -94.5224 37.2266 -94.5224 92.1778 -15.5469 37.2266 -15.5469 14.2774 GPRESSAVG: 900550 99.6581 -90.5989 36.3523 -100.185 93.7556 -23.271 33.304 -15.731 16.5304 ENERGY: 900550 2919.3052 12446.4148 6624.1482 259.3728 -120912.2765 1436.0724 0.0000 0.0000 31952.7419 -65274.2211 311.1510 -65054.4888 -65050.1918 310.5284 -294.3980 -280.3900 460493.6624 69.4023 69.9814 PRESSURE: 900600 -547.869 -290.181 110.644 -290.181 -17.4274 192.793 110.644 192.793 -55.6018 GPRESSURE: 900600 -480.448 -268.635 179.678 -340.713 104.115 199.095 129.549 301.184 -219.837 PRESSAVG: 900600 0.659113 -25.156 -79.7734 -25.156 61.7609 -3.05465 -79.7734 -3.05465 -44.2174 GPRESSAVG: 900600 4.86567 -33.1576 -78.6008 -29.4956 57.1919 4.49792 -79.5587 -9.9289 -44.6387 ENERGY: 900600 2855.3071 12463.9141 6542.1251 306.3922 -120674.1652 1309.8127 0.0000 0.0000 31887.5019 -65309.1121 310.5157 -65087.8617 -65088.1381 310.1354 -206.9661 -198.7236 460456.0137 6.0676 5.8063 PRESSURE: 900650 -143.203 -107.169 168.851 -107.169 49.1314 -139.392 168.851 -139.392 -34.8632 GPRESSURE: 900650 -37.6037 -150.807 118.421 19.2328 10.2027 -184.101 47.1945 -232.203 -90.0236 PRESSAVG: 900650 -69.925 -11.0509 -78.7583 -11.0509 10.9229 -47.2146 -78.7583 -47.2146 -98.9859 GPRESSAVG: 900650 -62.2709 -6.67504 -78.1849 -5.11164 11.6244 -51.7307 -68.2933 -47.1327 -103.603 ENERGY: 900650 2890.8271 12577.2354 6592.5086 279.2952 -120707.1565 1204.9831 0.0000 0.0000 31855.9420 -65306.3651 310.2084 -65084.3891 -65085.0308 310.1611 -42.9784 -39.1415 460239.7695 -52.6627 -51.4167 PRESSURE: 900700 44.9121 105.724 -268.803 105.724 -102.304 257.243 -268.803 257.243 -383.527 GPRESSURE: 900700 2.20161 -5.30833 -307.673 -76.6053 -34.8459 241.051 -276.172 135.63 -365.488 PRESSAVG: 900700 -95.7293 -20.4671 -191.196 -20.4671 -7.32134 87.4296 -191.196 87.4296 -5.47741 GPRESSAVG: 900700 -96.3945 -27.5421 -195.854 -26.2405 -11.6481 91.6869 -204.16 85.7179 -5.78658 ENERGY: 900700 2911.4118 12668.3316 6575.7668 273.3799 -120752.9591 1297.0937 0.0000 0.0000 31696.1985 -65330.7768 308.6528 -65108.8926 -65107.7117 310.5755 -146.9731 -132.7108 460148.5722 -36.1760 -37.9431 PRESSURE: 900750 -34.4879 17.793 -11.5091 17.793 101.957 -94.9919 -11.5091 -94.9919 -275.101 GPRESSURE: 900750 42.2019 7.5721 -72.5871 -131.191 118.268 31.6852 34.8525 -156.224 -300.407 PRESSAVG: 900750 -17.148 -57.6163 -93.6225 -57.6163 228.037 69.6007 -93.6225 69.6007 -14.9252 GPRESSAVG: 900750 -29.9578 -57.4487 -87.6246 -55.6741 241.487 72.8063 -101.352 74.1904 -9.10585 ENERGY: 900750 2957.0792 12504.4371 6549.0366 248.5979 -120987.6070 1663.4495 0.0000 0.0000 31676.4301 -65388.5765 308.4603 -65168.7546 -65160.1753 310.5270 -69.2105 -46.6458 459474.8076 65.3213 67.4743 PRESSURE: 900800 253.737 7.54088 -134.031 7.54088 -74.4109 396.931 -134.031 396.931 612.497 GPRESSURE: 900800 304.582 262.66 19.6153 41.8248 20.145 288.93 -175.041 299.682 590.383 PRESSAVG: 900800 109.022 37.9196 -2.98046 37.9196 -35.119 7.46037 -2.98046 7.46037 -18.305 GPRESSAVG: 900800 122.121 32.8522 -4.49999 45.2189 -42.6324 -2.33515 5.16129 8.1029 -25.8559 ENERGY: 900800 2856.2851 12615.7258 6544.6373 270.3908 -121037.1026 1500.7478 0.0000 0.0000 32005.9048 -65243.4110 311.6687 -65023.0280 -65021.9627 310.4197 263.9408 305.0365 459804.0371 18.5326 17.8776 PRESSURE: 900850 -316.814 -21.1212 -33.5942 -21.1212 -129.019 491.366 -33.5942 491.366 -114.363 GPRESSURE: 900850 -310.732 -63.6172 -93.0245 118.424 -83.4674 299.93 -150.997 437.782 -73.635 PRESSAVG: 900850 62.5684 38.3821 -47.6177 38.3821 156.196 91.2116 -47.6177 91.2116 0.17119 GPRESSAVG: 900850 58.3101 45.816 -54.0862 33.9962 158.928 94.0726 -52.8563 80.9708 6.91973 ENERGY: 900850 2901.4030 12603.3850 6499.5512 249.4370 -120859.8009 1426.9930 0.0000 0.0000 31846.4516 -65332.5802 310.1160 -65109.9714 -65116.6630 310.0770 -186.7322 -155.9448 460034.7170 72.9784 74.7191 PRESSURE: 900900 -39.3033 -131.886 -16.2754 -131.886 -196.031 -415.47 -16.2754 -415.47 -136.906 GPRESSURE: 900900 -51.8671 -64.5105 -130.425 -190.934 -117.064 -466.688 -14.5467 -390.685 -154.842 PRESSAVG: 900900 15.3827 -79.8785 -68.1771 -79.8785 3.2601 -29.617 -68.1771 -29.617 67.2089 GPRESSAVG: 900900 22.7811 -90.0764 -69.9947 -83.289 3.78245 -28.2968 -60.2363 -27.9013 61.652 ENERGY: 900900 2878.0454 12515.4478 6583.0888 265.9926 -120814.3335 1370.0888 0.0000 0.0000 31914.3443 -65287.3259 310.7771 -65064.1948 -65072.4779 310.8775 -124.0803 -107.9246 460231.0965 28.6172 29.4052 PRESSURE: 900950 -316.138 3.00294 98.0851 3.00294 164.485 284.387 98.0851 284.387 43.5493 GPRESSURE: 900950 -197.264 143.674 114.243 66.5292 171.276 196.449 -40.1629 282.272 49.4528 PRESSAVG: 900950 4.36088 71.9984 132.118 71.9984 11.6993 37.5548 132.118 37.5548 25.8515 GPRESSAVG: 900950 -2.09679 83.9069 135.141 69.1255 17.903 37.6604 134.702 51.5003 25.6989 ENERGY: 900950 2858.2487 12476.3765 6593.6664 267.7570 -120797.9542 1558.2031 0.0000 0.0000 31884.8761 -65158.8264 310.4902 -64935.4327 -64945.3783 310.4380 -36.0347 7.8219 460449.9592 13.9705 13.8350 WRITING COORDINATES TO DCD FILE AT STEP 901000 WRITING COORDINATES TO RESTART FILE AT STEP 901000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 901000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 901000 9.96384 -178.313 20.5065 -178.313 -183.773 -110.879 20.5065 -110.879 27.0298 GPRESSURE: 901000 -18.0528 -181.818 38.51 -265.105 -111.745 -104.252 -128.218 -51.6168 34.1412 PRESSAVG: 901000 93.5746 51.4561 29.4447 51.4561 -27.6017 51.6734 29.4447 51.6734 42.135 GPRESSAVG: 901000 95.5287 52.736 34.9592 49.3487 -36.4472 57.5884 25.0619 55.5766 44.2097 TIMING: 901000 CPU: 4299.28, 0.0290248/step Wall: 4299.28, 0.0290248/step, 0.814306 hours remaining, 81805 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 901000 2878.5253 12475.2750 6541.1748 259.0514 -120690.7307 1356.7757 0.0000 0.0000 31834.7034 -65345.2251 310.0016 -65123.1019 -65126.4515 310.1598 -48.9263 -31.8856 460120.3403 36.0360 34.4304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 901000 PRESSURE: 901050 -227.216 102.827 84.5818 102.827 98.0166 -4.13927 84.5818 -4.13927 -525.563 GPRESSURE: 901050 -265.819 155.455 229.924 -3.88522 86.3995 29.8619 71.8086 7.35241 -408.834 PRESSAVG: 901050 -33.0373 0.301831 -37.8272 0.301831 -26.9739 -80.8715 -37.8272 -80.8715 37.8079 GPRESSAVG: 901050 -34.4788 -4.0922 -45.6256 -7.23652 -21.5487 -86.9516 -32.0222 -94.3011 33.5741 ENERGY: 901050 2918.7633 12326.6642 6614.5936 254.0078 -120967.8909 1462.0676 0.0000 0.0000 32054.5301 -65337.2644 312.1422 -65119.7870 -65108.5926 310.8908 -218.2542 -196.0845 459735.2556 -7.4011 -7.4845 PRESSURE: 901100 -177.931 143.977 129.6 143.977 -417.829 -59.3043 129.6 -59.3043 -279.89 GPRESSURE: 901100 -146.506 136.471 44.9487 132.348 -386.455 -69.5573 81.1764 -4.05268 -201.899 PRESSAVG: 901100 -37.3069 52.5196 -90.534 52.5196 -60.4248 75.2619 -90.534 75.2619 60.597 GPRESSAVG: 901100 -36.5293 48.5125 -89.616 65.9003 -63.1658 66.8127 -92.0407 85.3568 59.7742 ENERGY: 901100 2856.6722 12531.9997 6606.7267 255.4249 -120724.9914 1286.0237 0.0000 0.0000 31965.1118 -65223.0324 311.2715 -65002.0357 -65006.1526 311.1306 -291.8833 -244.9532 459769.6571 -12.3782 -13.3070 PRESSURE: 901150 -418.062 -470.704 -34.5512 -470.704 233.04 29.8466 -34.5512 29.8466 -380.998 GPRESSURE: 901150 -395.655 -229.694 -62.0729 -500.506 183.319 45.6494 97.4955 43.0268 -300.804 PRESSAVG: 901150 -79.1773 -152.056 -15.2152 -152.056 10.5469 112.767 -15.2152 112.767 -19.6882 GPRESSAVG: 901150 -89.6306 -142.33 -24.3774 -153.276 14.5173 115.441 -10.2702 117.273 -23.9815 ENERGY: 901150 2901.3550 12468.1147 6514.8379 274.1138 -120667.7248 1355.7808 0.0000 0.0000 32017.2852 -65136.2374 311.7795 -64919.8974 -64905.0699 311.0305 -188.6730 -171.0464 460371.5851 -29.4395 -33.0316 PRESSURE: 901200 -619.834 80.5566 -351.262 80.5566 623.514 172.397 -351.262 172.397 -101.993 GPRESSURE: 901200 -542.985 140.235 -271.505 -17.6152 525.113 123.894 -468.096 154.774 -46.658 PRESSAVG: 901200 -56.7354 -59.1516 -31.6273 -59.1516 73.3202 73.4652 -31.6273 73.4652 -50.698 GPRESSAVG: 901200 -57.6758 -61.2637 -34.5098 -65.9446 68.5557 69.4015 -37.1524 59.6007 -41.2195 ENERGY: 901200 2841.7754 12445.1800 6552.8479 271.6868 -120422.3151 1358.6435 0.0000 0.0000 31867.9160 -65084.2656 310.3250 -64862.5200 -64867.8257 310.5812 -32.7711 -21.5100 460084.7599 -11.3711 -10.1132 PRESSURE: 901250 -185.056 -113.395 63.3215 -113.395 -280.521 -309.42 63.3215 -309.42 -413.607 GPRESSURE: 901250 -191.782 37.4425 74.2559 -177.99 -150.24 -269.036 17.7486 -274.313 -450.897 PRESSAVG: 901250 -86.578 -12.3773 -111.828 -12.3773 -162.976 -50.0026 -111.828 -50.0026 -46.3231 GPRESSAVG: 901250 -87.4606 -10.1587 -101.257 -7.69252 -155.657 -41.3101 -111.913 -36.5538 -57.5623 ENERGY: 901250 2976.0985 12507.0712 6558.4592 259.8086 -120707.5493 1347.1708 0.0000 0.0000 32012.7138 -65046.2272 311.7350 -64826.6919 -64818.7356 310.8870 -293.0615 -264.3062 460195.7254 -98.6258 -100.2266 PRESSURE: 901300 -153.099 -122.311 -115.76 -122.311 55.8196 -210.498 -115.76 -210.498 163.327 GPRESSURE: 901300 -181.495 -83.6611 -48.4091 -82.7287 137.877 -446.24 -228.821 -74.9515 196.207 PRESSAVG: 901300 -69.2443 63.5216 -39.2785 63.5216 -30.6567 -67.709 -39.2785 -67.709 -6.14412 GPRESSAVG: 901300 -66.3455 71.8978 -37.9789 57.0871 -35.319 -62.6946 -39.2138 -85.2684 -0.699216 ENERGY: 901300 2900.4546 12534.3591 6594.9244 279.7718 -120475.0552 1362.8898 0.0000 0.0000 31788.0529 -65014.6026 309.5473 -64790.4700 -64801.1886 310.6577 22.0160 50.8632 460558.5898 -35.3484 -34.1212 PRESSURE: 901350 538.825 -3.49106 78.8298 -3.49106 256.543 286.133 78.8298 286.133 -48.2311 GPRESSURE: 901350 438.204 -139.175 235.489 79.1651 299.465 290.573 39.2184 196.262 47.1149 PRESSAVG: 901350 -27.389 -21.748 -53.2877 -21.748 -219.199 -64.7373 -53.2877 -64.7373 -10.1608 GPRESSAVG: 901350 -30.7528 -19.9247 -61.9161 -23.7317 -223.974 -74.3954 -46.2757 -52.5722 -6.3794 ENERGY: 901350 2858.9741 12492.5587 6577.9565 263.7175 -120839.0825 1548.0486 0.0000 0.0000 31995.2305 -65102.5967 311.5648 -64883.5549 -64873.1584 311.7801 249.0456 261.5947 459633.5646 -85.5831 -87.0353 PRESSURE: 901400 -414.584 14.2286 -75.3613 14.2286 -271.152 78.6639 -75.3613 78.6639 -210.997 GPRESSURE: 901400 -434.494 -76.9841 -169.474 -53.2125 -269.272 22.7151 -99.6978 49.8371 -74.8382 PRESSAVG: 901400 -71.1294 12.7805 -10.5413 12.7805 164.155 3.85408 -10.5413 3.85408 73.7298 GPRESSAVG: 901400 -72.4818 1.2304 -6.84844 11.5535 171.463 11.4386 -14.6822 -6.94576 74.3067 ENERGY: 901400 2870.1340 12559.9124 6466.7809 274.6130 -120787.5222 1435.8051 0.0000 0.0000 32099.9026 -65080.3742 312.5840 -64856.3907 -64865.2089 311.6820 -298.9110 -259.5350 460393.1977 55.5852 57.7628 PRESSURE: 901450 444.64 -102.38 -102.147 -102.38 43.8346 3.04007 -102.147 3.04007 240.652 GPRESSURE: 901450 503.16 125.012 -66.4125 -79.0943 78.5789 123.601 -120.818 77.9067 280.824 PRESSAVG: 901450 97.3472 94.0888 -45.0984 94.0888 -55.6448 -139.882 -45.0984 -139.882 -75.4622 GPRESSAVG: 901450 92.5377 105 -39.6431 100.88 -56.9847 -147.403 -49.6771 -137.549 -77.4511 ENERGY: 901450 2925.2634 12555.9139 6551.6227 253.0943 -120636.5404 1399.0948 0.0000 0.0000 31972.7093 -64978.8420 311.3455 -64755.6784 -64756.7136 312.0197 243.0424 287.5209 460057.9802 -11.2533 -13.9660 PRESSURE: 901500 442.946 -182.676 -171.603 -182.676 -285.735 425.306 -171.603 425.306 -259.518 GPRESSURE: 901500 538.254 -37.0581 -77.2543 -171.507 -214.964 270.039 -279.966 353.089 -342.36 PRESSAVG: 901500 23.6215 89.4184 -118.887 89.4184 -75.3756 134.261 -118.887 134.261 16.8285 GPRESSAVG: 901500 15.4352 91.7046 -118.673 84.8128 -64.2623 137.282 -117.623 131.291 19.6467 TIMING: 901500 CPU: 4313.64, 0.0287201/step Wall: 4313.64, 0.0287201/step, 0.80177 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: 901500 3011.5366 12588.8236 6589.1137 260.1426 -120573.5727 1209.4330 0.0000 0.0000 31978.2478 -64936.2755 311.3994 -64712.4706 -64714.9590 311.8616 -34.1022 -6.3569 459371.7247 -11.6419 -9.7268 PRESSURE: 901550 -417.25 392.776 -111.312 392.776 146.618 -47.4988 -111.312 -47.4988 -233.809 GPRESSURE: 901550 -385.357 511.398 -97.4831 229.543 214.285 37.3957 -250.472 4.43132 -276.298 PRESSAVG: 901550 -102.65 39.6433 -4.02141 39.6433 -203.483 -73.1961 -4.02141 -73.1961 -42.1532 GPRESSAVG: 901550 -90.931 41.3879 -14.2958 31.1546 -209.776 -76.8997 3.68349 -69.5393 -43.3922 ENERGY: 901550 2899.1797 12496.1907 6574.5280 277.9112 -120486.9696 1202.9637 0.0000 0.0000 32115.7327 -64920.4635 312.7382 -64699.5991 -64689.0992 312.1712 -168.1470 -149.1236 459571.2962 -116.0953 -114.6996 PRESSURE: 901600 -33.8177 180.086 -215.684 180.086 54.8308 -9.71219 -215.684 -9.71219 -155.834 GPRESSURE: 901600 8.36662 288.843 -135.665 95.0876 -26.7994 11.0282 -204.503 91.0921 -84.5412 PRESSAVG: 901600 -55.1532 121.989 -109.545 121.989 57.728 -15.445 -109.545 -15.445 4.54121 GPRESSAVG: 901600 -54.2753 123.748 -94.4838 125.767 55.4615 -13.8577 -110.204 -10.6538 2.59863 ENERGY: 901600 2920.7063 12574.1573 6572.9709 267.2718 -120837.5324 1585.5121 0.0000 0.0000 32012.5721 -64904.3419 311.7336 -64679.8410 -64684.0359 312.3608 -44.9402 -34.3247 459866.7037 2.3720 1.2616 PRESSURE: 901650 -223.602 267.42 -74.5223 267.42 -333.4 -183.334 -74.5223 -183.334 365.362 GPRESSURE: 901650 -166.494 370.595 112.825 280.327 -239.981 -351.751 -44.3104 -52.8982 275.54 PRESSAVG: 901650 165.263 32.8385 0.0306212 32.8385 78.0606 60.1748 0.0306212 60.1748 11.8949 GPRESSAVG: 901650 166.237 21.6028 -4.93894 33.4591 73.0037 50.1975 7.39003 71.0366 20.37 ENERGY: 901650 2956.3717 12542.4305 6504.6193 277.6613 -120643.2186 1390.0069 0.0000 0.0000 32047.3476 -64924.7813 312.0723 -64701.6560 -64700.0772 312.0027 -63.8799 -43.6455 460016.9942 85.0727 86.5368 PRESSURE: 901700 292.544 -295.685 114.721 -295.685 511.637 -88.6472 114.721 -88.6472 -182.717 GPRESSURE: 901700 270.575 -295.982 95.5451 -202.847 568.436 -8.22847 -9.74804 -37.4552 -152.867 PRESSAVG: 901700 108.087 -25.0235 100.028 -25.0235 253.817 46.0353 100.028 46.0353 41.8593 GPRESSAVG: 901700 101.868 -25.4504 94.9476 -23.9126 256.919 63.5809 100.574 28.6726 38.9673 ENERGY: 901700 2879.4895 12452.1864 6509.4877 251.5393 -120772.2788 1467.8512 0.0000 0.0000 32139.5849 -65072.1398 312.9705 -64852.8030 -64837.3859 312.0958 207.1546 228.7146 459723.4500 134.5876 132.5850 PRESSURE: 901750 -95.421 109.71 15.599 109.71 -176.805 86.0467 15.599 86.0467 527.615 GPRESSURE: 901750 16.8914 100.153 -117.442 -26.6403 -44.1473 58.2403 -4.77319 -31.0447 321.876 PRESSAVG: 901750 -154.426 -79.4114 20.3065 -79.4114 64.7656 46.7913 20.3065 46.7913 -18.6599 GPRESSAVG: 901750 -155.316 -71.5816 19.4417 -89.1818 65.7529 38.0747 10.2482 65.7717 -15.7874 ENERGY: 901750 2908.8084 12442.4115 6515.5354 271.7773 -120703.1484 1334.2144 0.0000 0.0000 32023.1492 -65207.2521 311.8366 -64981.7418 -64992.2073 310.3995 85.1297 98.2066 459803.6979 -36.1069 -35.1170 PRESSURE: 901800 -71.3298 -86.8647 -141.979 -86.8647 208.893 243.05 -141.979 243.05 84.3134 GPRESSURE: 901800 -39.2822 -194.897 -125.112 -83.5773 271.512 370.295 -58.3566 163.138 73.5935 PRESSAVG: 901800 -289.276 -96.26 87.3877 -96.26 125.747 16.3611 87.3877 16.3611 -69.1382 GPRESSAVG: 901800 -283.474 -102.695 89.0351 -99.7827 126.101 13.1606 95.3465 5.53165 -69.4501 ENERGY: 901800 2873.1751 12527.3905 6480.8709 270.6500 -120712.2801 1384.8277 0.0000 0.0000 32017.8418 -65157.5240 311.7850 -64936.2951 -64929.7532 311.2896 73.9587 101.9411 460253.3016 -77.5556 -75.6075 PRESSURE: 901850 -13.5982 -198.154 79.4954 -198.154 90.7419 -290.464 79.4954 -290.464 167.647 GPRESSURE: 901850 -36.9809 -100.228 -1.15085 -261.119 210.269 -240.972 76.1887 -247.43 121.748 PRESSAVG: 901850 -45.0174 -82.036 -36.808 -82.036 131.904 -18.3411 -36.808 -18.3411 30.3575 GPRESSAVG: 901850 -52.9949 -77.2338 -37.8018 -88.3605 138.194 -18.7694 -34.7016 -16.3152 36.9313 ENERGY: 901850 2921.8904 12523.1514 6554.6616 243.4647 -120599.9208 1342.2014 0.0000 0.0000 31951.7098 -65062.8415 311.1410 -64836.5034 -64849.1004 311.3503 81.5970 98.3457 459348.7516 39.0814 40.7102 PRESSURE: 901900 474.637 -46.2945 -27.0718 -46.2945 235.558 20.4703 -27.0718 20.4703 -45.9423 GPRESSURE: 901900 566.843 4.07543 -30.5084 78.9487 123.851 -44.3765 -37.9269 13.5065 24.9168 PRESSAVG: 901900 50.968 26.361 47.9845 26.361 -51.431 -10.921 47.9845 -10.921 -73.0221 GPRESSAVG: 901900 57.8044 26.9448 48.1831 31.2762 -63.4155 -2.08097 36.3454 -18.1222 -72.9875 ENERGY: 901900 2903.2695 12518.0957 6628.9311 281.9605 -120714.4772 1313.7433 0.0000 0.0000 31899.4281 -65169.0490 310.6319 -64946.8060 -64943.9038 310.1957 221.4176 238.5370 458915.5225 -24.4950 -26.1995 PRESSURE: 901950 303.133 -232.644 121.943 -232.644 -226.919 137.502 121.943 137.502 -88.4576 GPRESSURE: 901950 238.577 -80.936 101.374 -445.62 -45.7625 113.436 191.62 161.976 -98.2794 PRESSAVG: 901950 90.8979 6.11088 -27.4612 6.11088 79.7658 -108.418 -27.4612 -108.418 18.5512 GPRESSAVG: 901950 87.2175 9.12861 -35.136 -4.74965 94.6399 -111.091 1.62092 -108.245 14.8843 ENERGY: 901950 2885.1093 12539.4166 6590.5375 286.8289 -120770.6526 1466.6779 0.0000 0.0000 31853.3974 -65148.6850 310.1836 -64925.9599 -64924.9126 310.8446 -4.0812 31.5118 459381.7723 63.0716 65.5806 PRESSURE: 902000 314.771 72.8474 -198.407 72.8474 369.469 107.172 -198.407 107.172 52.715 GPRESSURE: 902000 379.618 201.384 -165.085 128.559 269.479 24.4527 -301.669 60.5705 183.712 PRESSAVG: 902000 115.044 48.3775 77.3697 48.3775 58.0886 113.451 77.3697 113.451 11.8664 GPRESSAVG: 902000 108.338 38.564 85.9649 58.6816 54.3572 113.503 65.4816 117.765 12.0145 TIMING: 902000 CPU: 4328.07, 0.0288512/step Wall: 4328.07, 0.0288512/step, 0.801422 hours remaining, 81742 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 902000 2952.1843 12562.3981 6587.7958 249.8546 -121339.5055 1806.2051 0.0000 0.0000 32052.1414 -65128.9262 312.1190 -64908.0044 -64899.2454 312.2461 245.6518 277.6030 459421.6574 61.6662 58.2365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 902000 WRITING COORDINATES TO DCD FILE AT STEP 902000 WRITING COORDINATES TO RESTART FILE AT STEP 902000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 902000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 902050 -38.8183 46.6616 -296.583 46.6616 121.146 -179.256 -296.583 -179.256 20.9466 GPRESSURE: 902050 31.5948 93.835 -109.263 -32.3421 71.1596 -201.369 -325.248 -72.6284 15.4737 PRESSAVG: 902050 184.03 -61.0257 59.5565 -61.0257 190.707 -4.65948 59.5565 -4.65948 61.3012 GPRESSAVG: 902050 183.342 -51.739 59.9759 -64.8242 193.334 -1.72746 55.8994 -2.21552 59.4659 ENERGY: 902050 2899.7934 12480.5600 6588.6311 241.9728 -120924.8179 1492.7076 0.0000 0.0000 31991.1569 -65229.9960 311.5251 -65010.8488 -64995.8485 311.1684 34.4249 39.4094 459633.4982 145.3461 145.3806 PRESSURE: 902100 -8.97035 -112.143 -150.883 -112.143 -291.02 37.8674 -150.883 37.8674 -346.254 GPRESSURE: 902100 5.55686 -88.933 -294.903 -213.193 -123.722 -40.9579 -156.752 -116.935 -455.745 PRESSAVG: 902100 -56.06 -48.8025 -127.48 -48.8025 -95.3499 -30.3709 -127.48 -30.3709 32.1937 GPRESSAVG: 902100 -55.4429 -61.87 -137.996 -51.9115 -99.1655 -26.5072 -115.677 -44.7146 32.7591 ENERGY: 902100 2965.4261 12513.3404 6576.0457 248.4779 -120678.2782 1401.4369 0.0000 0.0000 31809.6483 -65163.9029 309.7576 -64942.2345 -64941.6707 310.9783 -215.4148 -191.3033 460448.7529 -39.7387 -40.6164 PRESSURE: 902150 -35.6165 -162.951 -12.6384 -162.951 -29.0407 75.1398 -12.6384 75.1398 -336.159 GPRESSURE: 902150 11.9436 -76.489 -23.3918 -40.9668 -39.0531 158.223 -86.1249 58.9507 -302.923 PRESSAVG: 902150 28.1706 38.7618 -65.6641 38.7618 -147.997 89.5895 -65.6641 89.5895 -25.3648 GPRESSAVG: 902150 29.8312 45.8089 -52.3877 41.24 -146.179 72.0662 -70.1394 108.287 -25.4788 ENERGY: 902150 2939.7770 12493.8530 6534.2198 252.2167 -120542.1318 1249.6221 0.0000 0.0000 31873.9587 -65198.4845 310.3838 -64975.6706 -64979.0391 311.8827 -133.6053 -110.0109 461036.6091 -48.3971 -47.2755 PRESSURE: 902200 -91.7067 -298.559 -117.737 -298.559 72.2432 167.379 -117.737 167.379 -33.9589 GPRESSURE: 902200 -119.722 -243.639 -151.647 -408.928 88.2487 204.909 -170.648 136.736 43.3574 PRESSAVG: 902200 60.9449 -40.1087 -57.6179 -40.1087 139.164 -6.24938 -57.6179 -6.24938 -4.77277 GPRESSAVG: 902200 63.7487 -34.1204 -67.9885 -47.2284 137.997 1.36192 -57.7866 -8.21556 -5.02599 ENERGY: 902200 2894.2602 12547.5332 6528.7094 262.9322 -120761.1496 1345.1344 0.0000 0.0000 31947.0371 -65235.5432 311.0955 -65016.5812 -65002.5346 311.1312 -17.8074 3.9615 460159.6996 65.1119 65.5733 PRESSURE: 902250 -561.054 178.46 -336.681 178.46 -406.564 -21.8089 -336.681 -21.8089 -287.446 GPRESSURE: 902250 -592.219 159.344 -447.568 97.5856 -326.806 -127.382 -1.64007 83.2791 -265.936 PRESSAVG: 902250 -98.8607 11.3866 -206.855 11.3866 70.1295 99.7555 -206.855 99.7555 -86.2622 GPRESSAVG: 902250 -101.838 14.5778 -209.18 5.92207 78.506 103.463 -191.392 85.3812 -91.9422 ENERGY: 902250 2907.0156 12545.5171 6565.7577 262.6982 -120492.9487 1105.1661 0.0000 0.0000 31969.3852 -65137.4088 311.3131 -64916.7320 -64908.4611 312.0558 -418.3542 -394.9869 461571.5748 -38.3311 -38.4247 PRESSURE: 902300 -336.363 99.5539 10.5192 99.5539 -213.837 84.3028 10.5192 84.3028 103.148 GPRESSURE: 902300 -358.731 12.6697 50.5289 109.251 -147.673 193.704 -79.1707 -29.0053 155.39 PRESSAVG: 902300 9.39057 62.7081 10.2729 62.7081 -105.332 103.17 10.2729 103.17 38.2875 GPRESSAVG: 902300 14.3666 53.4758 10.2071 74.6968 -114.228 94.9183 6.50187 121.215 47.18 ENERGY: 902300 2859.7106 12540.1478 6541.0183 271.7861 -120715.2515 1476.1234 0.0000 0.0000 31722.1850 -65304.2803 308.9059 -65082.6706 -65081.5425 309.9482 -149.0171 -117.0047 461301.5991 -19.2179 -17.5605 PRESSURE: 902350 129.015 -52.5743 -261.866 -52.5743 558.224 127.41 -261.866 127.41 -64.3159 GPRESSURE: 902350 143.456 -81.4156 -230.647 17.8145 463.752 67.3918 -230.313 243.79 82.3727 PRESSAVG: 902350 250.083 -86.6435 28.601 -86.6435 24.4705 -44.9695 28.601 -44.9695 11.0372 GPRESSAVG: 902350 247.147 -94.2131 29.2427 -88.5224 30.192 -35.6445 22.5466 -64.1396 3.85657 ENERGY: 902350 2875.1938 12360.0374 6520.5850 256.1803 -120675.4314 1591.1460 0.0000 0.0000 31938.8245 -65133.4643 311.0155 -64912.6523 -64908.8977 310.5848 207.6410 229.8603 460483.5180 95.1969 93.7318 PRESSURE: 902400 -209.693 -26.4145 92.1384 -26.4145 590.702 -76.6992 92.1384 -76.6992 -249.336 GPRESSURE: 902400 -180.534 67.7937 33.2911 -0.664463 547.438 1.74785 53.0791 -162.94 -179.829 PRESSAVG: 902400 -65.0438 -9.48809 -63.9756 -9.48809 87.4308 15.9068 -63.9756 15.9068 -55.1766 GPRESSAVG: 902400 -71.9052 8.38585 -51.3132 -15.1463 82.8756 2.47154 -59.7325 16.034 -42.414 ENERGY: 902400 2907.9002 12299.2153 6553.2708 269.1026 -120586.6065 1332.2763 0.0000 0.0000 31946.7347 -65278.1066 311.0925 -65056.1847 -65055.8017 311.7318 43.8909 62.3584 459332.2363 -10.9298 -10.4812 PRESSURE: 902450 104.501 211.183 -85.9438 211.183 289.537 -35.2182 -85.9438 -35.2182 89.8623 GPRESSURE: 902450 291.303 168.757 -38.6316 169.128 200.538 13.1686 -114.062 35.155 78.5735 PRESSAVG: 902450 -38.1798 56.9926 -20.7508 56.9926 90.3327 -55.3526 -20.7508 -55.3526 -36.1368 GPRESSAVG: 902450 -36.6653 49.0053 -21.5199 68.6432 100.841 -46.0634 -34.995 -43.0466 -43.575 ENERGY: 902450 2828.3060 12290.6525 6588.4481 264.6245 -120547.8845 1277.1325 0.0000 0.0000 31906.9467 -65391.7743 310.7051 -65172.2688 -65163.2444 310.6543 161.3000 190.1380 459148.0429 5.3387 6.8669 PRESSURE: 902500 -247.49 288.424 -287.819 288.424 -90.483 56.3808 -287.819 56.3808 -275.607 GPRESSURE: 902500 -382.917 418.288 -371.501 175.033 -149.845 100.833 -270.897 69.9564 -30.9897 PRESSAVG: 902500 -62.3846 18.3024 -134.573 18.3024 -132.315 34.5807 -134.573 34.5807 50.8239 GPRESSAVG: 902500 -62.8617 21.6107 -133.433 15.3884 -136.4 29.6339 -129.992 22.763 54.277 TIMING: 902500 CPU: 4342.43, 0.0287132/step Wall: 4342.43, 0.0287133/step, 0.793602 hours remaining, 81654 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 902500 2898.3248 12479.9094 6547.2440 251.6638 -120778.2449 1275.9892 0.0000 0.0000 31832.1613 -65492.9523 309.9768 -65270.0217 -65277.6106 309.7111 -204.5266 -187.9172 459706.1697 -47.9586 -48.3283 PRESSURE: 902550 -271.064 -303.497 1.94152 -303.497 166.881 -31.2558 1.94152 -31.2558 31.477 GPRESSURE: 902550 -171.394 -359.71 127.967 -213.549 173.674 -156.708 -18.0074 46.0893 44.0098 PRESSAVG: 902550 -7.72806 -92.3044 8.27967 -92.3044 48.8771 20.0794 8.27967 20.0794 -2.69571 GPRESSAVG: 902550 -1.85634 -87.1162 13.0833 -91.0091 48.8092 5.95777 8.0349 38.2748 -7.1408 ENERGY: 902550 2882.7033 12483.0241 6562.4276 245.8430 -120805.2956 1455.5688 0.0000 0.0000 31670.5365 -65505.1921 308.4029 -65282.6273 -65290.1612 310.0735 -24.2355 15.4299 460110.5280 12.8178 13.2707 PRESSURE: 902600 -44.4185 -6.46966 268.443 -6.46966 -673.778 -39.4363 268.443 -39.4363 213.277 GPRESSURE: 902600 -179.858 216.697 299.677 105.853 -560.78 14.4175 297.496 -35.6919 310.803 PRESSAVG: 902600 -60.8286 -33.1328 101.896 -33.1328 59.7763 32.4163 101.896 32.4163 -61.3936 GPRESSAVG: 902600 -70.1516 -35.8722 99.8988 -27.4321 64.9795 36.3966 107.776 24.7882 -57.4588 ENERGY: 902600 2894.6627 12319.2907 6511.4403 255.6416 -121013.5158 1417.6699 0.0000 0.0000 31987.4427 -65627.3680 311.4889 -65409.1273 -65399.8860 309.2339 -168.3066 -143.2785 459740.6118 -20.8153 -20.8769 PRESSURE: 902650 -374.281 103.193 147.47 103.193 -589.593 85.771 147.47 85.771 -308.183 GPRESSURE: 902650 -302.218 54.7941 174.96 114.199 -612.934 121.48 117.837 -45.1902 -280.42 PRESSAVG: 902650 73.3716 67.2556 -9.32394 67.2556 -181.398 27.8841 -9.32394 27.8841 78.9657 GPRESSAVG: 902650 76.2179 77.5088 -8.75498 63.4317 -183.167 35.6827 -20.6901 25.2555 75.6144 ENERGY: 902650 2946.3582 12349.4162 6553.6054 260.7440 -120517.9802 1148.5407 0.0000 0.0000 31804.2442 -65455.0715 309.7050 -65231.9948 -65239.6228 309.1263 -424.0191 -398.5239 459452.9205 -9.6868 -10.4450 PRESSURE: 902700 -43.7721 -22.632 -342.29 -22.632 289.104 147.386 -342.29 147.386 -386.694 GPRESSURE: 902700 -28.4396 16.7583 -250.348 -88.4655 309.687 135.199 -351.892 255.437 -368.58 PRESSAVG: 902700 34.9908 -42.5948 -104.877 -42.5948 -69.2628 69.8056 -104.877 69.8056 -27.099 GPRESSAVG: 902700 39.7474 -51.47 -98.9069 -42.4804 -70.6873 64.4346 -100.96 74.355 -23.2977 ENERGY: 902700 2835.3613 12354.4113 6596.7085 261.1628 -120730.3585 1369.4883 0.0000 0.0000 31719.7016 -65593.5247 308.8817 -65376.7857 -65357.4888 309.1035 -47.1209 -29.1110 459620.6256 -20.4570 -18.0792 PRESSURE: 902750 152.641 46.6552 -114.272 46.6552 341.093 -156.602 -114.272 -156.602 270.462 GPRESSURE: 902750 112.621 144.467 -147.895 63.497 488.833 15.4551 -140.069 -238.168 260.785 PRESSAVG: 902750 15.1295 36.3276 101.666 36.3276 -10.8392 37.853 101.666 37.853 -68.7196 GPRESSAVG: 902750 9.00911 39.7331 91.153 36.5442 -11.6282 38.9187 105.235 39.1262 -65.1653 ENERGY: 902750 2879.1407 12446.5180 6547.5676 261.3375 -120904.1531 1435.4591 0.0000 0.0000 31791.3057 -65542.8245 309.5790 -65325.5572 -65311.3017 309.0764 254.7321 287.4127 458771.8824 -21.4764 -22.5948 PRESSURE: 902800 369.977 176.65 44.3452 176.65 66.8677 -81.5971 44.3452 -81.5971 51.7238 GPRESSURE: 902800 390.864 -42.7135 -41.9602 367.375 80.3026 -59.3096 89.1621 -323.893 109.419 PRESSAVG: 902800 29.965 -41.1324 21.3838 -41.1324 70.6976 107.025 21.3838 107.025 28.906 GPRESSAVG: 902800 29.5215 -32.7248 17.5961 -42.8982 67.6669 100.878 21.9787 101.451 33.4652 ENERGY: 902800 2912.4999 12510.6512 6488.2254 251.7394 -121053.1720 1516.8700 0.0000 0.0000 31837.0331 -65536.1531 310.0243 -65312.2817 -65321.6470 310.0643 162.8561 193.5283 458924.6642 43.1895 43.5512 PRESSURE: 902850 206.776 -33.726 -34.7826 -33.726 -310.067 9.7051 -34.7826 9.7051 116.228 GPRESSURE: 902850 235.659 -139.898 -101.168 -52.6581 -207.734 130.041 55.9818 -43.6006 61.1501 PRESSAVG: 902850 50.801 93.5862 114.529 93.5862 -218.151 42.0569 114.529 42.0569 -37.9648 GPRESSAVG: 902850 51.1235 85.4652 123.48 83.9193 -207.732 59.322 104.482 39.5458 -46.7234 ENERGY: 902850 2899.9511 12522.8358 6596.2864 249.7887 -120923.8541 1373.2793 0.0000 0.0000 31747.8937 -65533.8191 309.1562 -65313.7624 -65308.8050 309.2482 4.3123 29.6917 459357.6834 -68.4382 -67.7774 PRESSURE: 902900 85.2991 -419.935 137.434 -419.935 -116.837 -234.121 137.434 -234.121 115.503 GPRESSURE: 902900 71.7569 -407.379 83.709 -404.181 -53.6104 -152.218 276.036 -232.204 145.013 PRESSAVG: 902900 66.0627 -3.70011 36.0013 -3.70011 65.3655 141.287 36.0013 141.287 47.8162 GPRESSAVG: 902900 58.663 0.679511 28.9498 1.15016 59.9389 137.458 42.2157 139.881 65.7415 ENERGY: 902900 2875.7389 12452.6983 6529.2584 302.2731 -121101.8944 1488.7958 0.0000 0.0000 31834.3038 -65618.8262 309.9977 -65393.3542 -65407.7732 310.3052 27.9884 54.3865 458788.1008 59.7481 61.4478 PRESSURE: 902950 -235.212 113.995 -40.6012 113.995 -11.2269 -215.499 -40.6012 -215.499 94.8946 GPRESSURE: 902950 -106.67 140.013 -8.86842 100.964 -38.3537 -289.808 -14.547 -410.135 68.0309 PRESSAVG: 902950 -213.905 6.15844 158.487 6.15844 -2.45012 -50.8782 158.487 -50.8782 93.2381 GPRESSAVG: 902950 -204.217 10.4478 166.914 3.51494 -2.144 -62.076 156.426 -40.9736 91.6407 ENERGY: 902950 2873.6630 12499.1025 6611.9276 271.7135 -120965.8498 1300.8536 0.0000 0.0000 31731.5496 -65677.0399 308.9971 -65455.3580 -65457.4834 309.6892 -50.5148 -25.6643 458703.6055 -41.0390 -38.2401 PRESSURE: 903000 567.737 253.293 -38.5657 253.293 215.033 50.0358 -38.5657 50.0358 -12.2185 GPRESSURE: 903000 471.755 167.692 -152.281 310.429 298.221 5.13503 -33.255 165.374 64.7391 PRESSAVG: 903000 223.618 69.6846 117.734 69.6846 -58.1096 54.3826 117.734 54.3826 -78.9867 GPRESSAVG: 903000 217.892 75.1107 100.16 69.5323 -57.0607 51.401 127.202 47.5268 -76.0574 TIMING: 903000 CPU: 4356.79, 0.0287331/step Wall: 4356.79, 0.0287331/step, 0.790159 hours remaining, 81879 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 903000 2970.1614 12373.7124 6520.2190 248.7351 -121185.2374 1568.8570 0.0000 0.0000 31841.0353 -65662.5171 310.0632 -65441.9525 -65439.3113 309.3080 256.8506 278.2381 457853.4675 28.8405 28.2580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 903000 WRITING COORDINATES TO DCD FILE AT STEP 903000 WRITING COORDINATES TO RESTART FILE AT STEP 903000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 903000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 903050 209.562 209.902 8.37129 209.902 129.689 434.149 8.37129 434.149 -54.009 GPRESSURE: 903050 242.736 196.231 70.6987 110.904 97.7235 398.567 68.6067 398.773 -5.98433 PRESSAVG: 903050 182.229 -44.5606 4.26404 -44.5606 133.752 82.4592 4.26404 82.4592 21.7906 GPRESSAVG: 903050 175.743 -55.0464 19.2833 -44.4725 139.262 85.7231 -1.2881 93.3441 26.3753 ENERGY: 903050 2919.0747 12621.3303 6462.6055 273.5899 -121165.0852 1366.4576 0.0000 0.0000 31921.9049 -65600.1223 310.8507 -65377.6000 -65383.4308 310.3004 95.0807 111.4918 459085.7379 112.5905 113.7935 PRESSURE: 903100 -304.614 -125.127 114.656 -125.127 -209.624 244.253 114.656 244.253 92.5801 GPRESSURE: 903100 -277.188 -191.988 140.751 -79.7327 -216.613 140.613 -81.3869 43.6287 119.783 PRESSAVG: 903100 98.8519 -22.8101 115.9 -22.8101 -139.446 -51.562 115.9 -51.562 -53.714 GPRESSAVG: 903100 92.7973 -20.5689 106.452 -30.9851 -136.319 -40.4174 120.063 -68.6066 -55.0888 ENERGY: 903100 2980.8553 12422.0421 6518.7104 268.8817 -121074.2957 1361.1295 0.0000 0.0000 31986.5561 -65536.1205 311.4803 -65316.5272 -65310.1427 310.6120 -140.5526 -124.6726 458575.2489 -31.4359 -32.8701 PRESSURE: 903150 319.262 -394.11 131.509 -394.11 -535.704 -113.846 131.509 -113.846 -327.962 GPRESSURE: 903150 240.553 -414.445 158.256 -384.934 -455.79 -128.296 199.801 -44.7586 -248.649 PRESSAVG: 903150 -96.9286 -1.12251 -9.76884 -1.12251 -109.19 9.19459 -9.76884 9.19459 -95.3032 GPRESSAVG: 903150 -96.2039 -9.2322 -1.15346 3.411 -111.923 0.210243 -17.9202 13.941 -99.6275 ENERGY: 903150 2881.6002 12531.2257 6551.0536 266.0306 -120947.1316 1335.1359 0.0000 0.0000 31566.5982 -65815.4874 307.3908 -65590.1886 -65599.0548 309.5303 -181.4682 -154.6286 459397.7491 -100.4739 -102.5849 PRESSURE: 903200 158.854 -318.011 94.9674 -318.011 448.357 -249.923 94.9674 -249.923 -147.5 GPRESSURE: 903200 176.996 -256.743 94.3105 -343.612 373.965 -205.907 149.568 -172.779 -54.7758 PRESSAVG: 903200 -119.789 -80.0172 84.0683 -80.0172 109.103 -84.8152 84.0683 -84.8152 33.3325 GPRESSAVG: 903200 -122.404 -73.0315 77.5285 -72.4662 108.897 -67.2737 85.6816 -83.4562 32.4724 ENERGY: 903200 2847.1662 12415.9904 6512.5545 262.3599 -121231.3802 1467.2268 0.0000 0.0000 31812.9597 -65913.1226 309.7898 -65695.1340 -65679.8574 308.6469 153.2370 165.3952 459455.7243 7.5488 6.3217 PRESSURE: 903250 -254.964 -183.239 -137.368 -183.239 -604.999 126.021 -137.368 126.021 238.461 GPRESSURE: 903250 -208.783 -210.109 -190.608 -248.037 -600.554 29.8052 -206.543 103.124 271.537 PRESSAVG: 903250 -65.0533 -115.097 30.7447 -115.097 -69.9792 -62.9242 30.7447 -62.9242 26.4471 GPRESSAVG: 903250 -58.6566 -106.96 18.7647 -124.772 -78.4263 -70.3581 38.9491 -61.1453 24.8856 ENERGY: 903250 2898.2426 12472.4190 6480.1925 273.8258 -121493.4834 1713.6838 0.0000 0.0000 31807.2080 -65847.9118 309.7338 -65626.0626 -65628.9279 308.9944 -207.1673 -179.2666 459300.2856 -36.1951 -37.3991 PRESSURE: 903300 -34.9796 443.152 117.535 443.152 -101.485 -39.7619 117.535 -39.7619 3.94412 GPRESSURE: 903300 -43.4061 446.29 19.5856 384.068 -60.6466 -40.9005 243.61 -47.8806 22.2507 PRESSAVG: 903300 -119.338 -68.9176 -2.33891 -68.9176 -91.9889 -129.436 -2.33891 -129.436 4.74383 GPRESSAVG: 903300 -119.586 -64.5985 8.32646 -69.0555 -89.5568 -137.093 -7.64108 -136.644 -0.37744 ENERGY: 903300 2895.6397 12327.6939 6513.7965 269.4002 -121336.3664 1566.9466 0.0000 0.0000 31817.2504 -65945.6392 309.8316 -65726.2030 -65722.9678 308.6523 -44.1734 -27.2673 459080.6934 -68.8611 -69.8401 PRESSURE: 903350 493.598 89.9359 -142.209 89.9359 157.18 -295.118 -142.209 -295.118 -237.595 GPRESSURE: 903350 473.226 107.593 -90.019 24.138 170.599 -200.776 -64.6231 -302.622 -135.841 PRESSAVG: 903350 63.9859 -104.103 87.5464 -104.103 84.9891 -122.467 87.5464 -122.467 38.1555 GPRESSAVG: 903350 68.4011 -117.267 92.9179 -100.502 80.6015 -118.144 80.6521 -119.606 36.8752 ENERGY: 903350 2832.5398 12390.4516 6478.0350 263.2359 -121141.5450 1433.5780 0.0000 0.0000 31746.2227 -65997.4819 309.1400 -65778.4490 -65773.2919 308.4369 137.7275 169.3280 459952.5488 62.3768 61.9593 PRESSURE: 903400 -355.08 -36.2086 268.885 -36.2086 -28.3286 236.095 268.885 236.095 14.0846 GPRESSURE: 903400 -343.258 -27.7945 208.367 -2.02333 30.182 103.422 284.15 191.884 35.8232 PRESSAVG: 903400 -111.721 43.4859 47.7691 43.4859 -25.7968 9.67574 47.7691 9.67574 87.0774 GPRESSAVG: 903400 -115.35 51.1595 63.598 41.2065 -21.9736 4.68254 52.6454 -0.531132 85.7207 ENERGY: 903400 2844.2082 12519.5856 6508.1616 261.8495 -121220.4580 1465.7583 0.0000 0.0000 31533.7678 -66087.1270 307.0711 -65863.7373 -65874.2060 307.4495 -123.1082 -92.4177 459544.1843 -16.8136 -17.2011 PRESSURE: 903450 540.956 50.8091 -303.648 50.8091 15.4817 -171.292 -303.648 -171.292 328.796 GPRESSURE: 903450 555.237 -42.8269 -419.773 178.961 -8.28312 -211.51 -316.42 -119.602 380.326 PRESSAVG: 903450 -87.6176 7.84262 -9.24462 7.84262 -60.6981 -77.2397 -9.24462 -77.2397 -37.2135 GPRESSAVG: 903450 -76.8043 6.5138 -24.2546 14.0961 -57.3679 -84.5727 -3.05018 -72.7204 -49.4133 ENERGY: 903450 2899.0370 12399.8454 6534.6536 275.9694 -121338.7586 1551.3680 0.0000 0.0000 31596.7458 -66081.1394 307.6844 -65861.0655 -65856.9287 307.6853 295.0777 309.0936 460050.0257 -61.8431 -61.1952 PRESSURE: 903500 -497.913 -149.864 -122.533 -149.864 74.8151 118.213 -122.533 118.213 -332.865 GPRESSURE: 903500 -477.764 57.8325 -43.2096 -110.275 -20.3555 136.333 81.534 104.995 -208.498 PRESSAVG: 903500 127.418 -153.598 -73.5509 -153.598 26.7339 19.5469 -73.5509 19.5469 31.2347 GPRESSAVG: 903500 124.261 -142.191 -64.7014 -159.351 24.3084 23.8811 -85.4244 29.8042 38.2964 TIMING: 903500 CPU: 4371.48, 0.0293727/step Wall: 4371.48, 0.0293727/step, 0.803668 hours remaining, 81659 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 903500 2930.8316 12390.8574 6466.4541 255.5507 -121209.7901 1517.4040 0.0000 0.0000 31584.4628 -66064.2293 307.5648 -65841.7306 -65848.4572 307.5952 -251.9878 -235.5390 459656.0528 61.7954 62.2885 PRESSURE: 903550 -424.457 124.142 128.61 124.142 -273.805 -193.487 128.61 -193.487 282.577 GPRESSURE: 903550 -477.888 9.02139 115.316 96.6072 -162.773 -140.899 83.2221 -188.098 288.053 PRESSAVG: 903550 7.83017 -93.463 105.465 -93.463 85.1695 -29.7819 105.465 -29.7819 -6.37242 GPRESSAVG: 903550 -0.176057 -95.7726 106.593 -89.1015 83.7582 -34.5164 109.426 -30.5762 -3.72691 ENERGY: 903550 2874.5789 12626.2275 6553.6779 277.3099 -121481.5546 1690.6945 0.0000 0.0000 31491.9967 -65967.0692 306.6644 -65741.1469 -65758.8389 308.9307 -138.5619 -117.5360 459271.2025 28.8758 26.6184 PRESSURE: 903600 49.3685 245.638 189.54 245.638 338.054 107.94 189.54 107.94 64.8502 GPRESSURE: 903600 12.5037 264.415 279.789 103.739 367.618 248.594 179.112 19.5452 114.336 PRESSAVG: 903600 -118.252 49.6933 81.5805 49.6933 24.4109 -74.8759 81.5805 -74.8759 24.563 GPRESSAVG: 903600 -119.527 51.2082 70.3338 43.654 31.7324 -64.1489 87.577 -78.1389 16.1849 ENERGY: 903600 2910.5962 12497.0634 6538.2577 279.5238 -121388.9320 1486.6083 0.0000 0.0000 31579.6225 -66097.2601 307.5176 -65877.3168 -65867.9081 308.7349 150.7575 164.8190 459203.3142 -23.0927 -23.8698 PRESSURE: 903650 -353.126 -19.5917 239.152 -19.5917 364.066 -62.4739 239.152 -62.4739 -113.527 GPRESSURE: 903650 -207.898 93.1339 240.055 104.248 406.518 -52.7652 277.584 -125.988 -188.35 PRESSAVG: 903650 -3.12985 -72.9347 49.6151 -72.9347 -61.1871 -26.2163 49.6151 -26.2163 -70.7004 GPRESSAVG: 903650 4.857 -70.8352 55.5759 -72.663 -67.8424 -20.7946 42.7627 -21.5565 -68.9577 ENERGY: 903650 2873.8172 12530.0090 6604.3842 262.7937 -121490.1702 1543.6581 0.0000 0.0000 31474.9268 -66200.5812 306.4981 -65978.0131 -65979.3317 307.9188 -34.1958 3.4234 458516.3473 -45.0058 -43.9810 PRESSURE: 903700 -147.241 41.6078 104.822 41.6078 -480.124 -100.63 104.822 -100.63 -11.3931 GPRESSURE: 903700 -158.547 31.9523 -12.7206 83.772 -423.287 -119.919 241.009 -166.146 36.1972 PRESSAVG: 903700 125.223 53.7775 50.2393 53.7775 -147.091 -60.2313 50.2393 -60.2313 82.1689 GPRESSAVG: 903700 120.781 58.2433 48.6997 49.4803 -148.67 -59.606 53.3345 -69.4046 87.7681 ENERGY: 903700 2925.4753 12543.9107 6494.7510 258.7602 -121538.1836 1453.2220 0.0000 0.0000 31799.8830 -66062.1813 309.6625 -65840.8030 -65841.5855 308.4745 -212.9196 -181.8791 458733.5809 20.1005 19.9597 PRESSURE: 903750 -576.17 149.805 223.622 149.805 -72.2198 -89.2661 223.622 -89.2661 -249.112 GPRESSURE: 903750 -527.343 68.4278 252.464 47.4124 102.516 -125.208 72.6319 -31.6421 -321.124 PRESSAVG: 903750 28.2988 -20.1202 72.4379 -20.1202 -9.86616 -16.8457 72.4379 -16.8457 76.9945 GPRESSAVG: 903750 22.6302 -29.1263 77.7641 -18.6583 -5.93372 -27.0537 65.2516 -8.24839 72.8557 ENERGY: 903750 2882.7633 12605.3608 6483.5859 270.8031 -121007.1639 1346.3491 0.0000 0.0000 31337.4101 -66080.8916 305.1590 -65858.2505 -65865.1772 307.9589 -299.1673 -248.6507 459211.1923 31.8090 29.8507 PRESSURE: 903800 -642.834 -48.4713 323.876 -48.4713 -245.726 -39.0991 323.876 -39.0991 -423.447 GPRESSURE: 903800 -655.016 12.7215 91.2548 -27.8084 -183.689 -90.3154 284.385 90.7373 -363.635 PRESSAVG: 903800 -177.319 42.9842 77.8868 42.9842 -33.5372 -106.977 77.8868 -106.977 -65.904 GPRESSAVG: 903800 -179.874 37.3169 64.7129 46.6287 -35.8887 -98.7172 79.4276 -108.79 -61.7739 ENERGY: 903800 2894.6900 12550.4800 6526.7045 258.5527 -121113.7528 1371.2098 0.0000 0.0000 31559.3149 -65952.8009 307.3199 -65734.7785 -65724.6538 307.5030 -437.3357 -400.7799 459424.8255 -92.2535 -92.5122 PRESSURE: 903850 184.19 -231.522 5.37165 -231.522 -193.193 -43.4706 5.37165 -43.4706 334.858 GPRESSURE: 903850 167.161 -162.335 94.6977 -182.763 -129.453 -20.2358 65.0313 -201.972 342.321 PRESSAVG: 903850 -134.28 -56.6688 212.362 -56.6688 39.2629 -100.425 212.362 -100.425 61.49 GPRESSAVG: 903850 -132.381 -60.4498 203.237 -36.4169 35.1422 -108.272 223.76 -114.2 60.6527 ENERGY: 903850 2830.6388 12405.7875 6493.5266 256.2726 -120941.9538 1355.3652 0.0000 0.0000 31660.9320 -65939.4311 308.3094 -65717.7209 -65720.2271 308.1541 108.6183 126.6763 458693.4502 -11.1757 -12.1953 PRESSURE: 903900 -354.546 -12.4014 15.7616 -12.4014 92.7282 -129.761 15.7616 -129.761 -153.042 GPRESSURE: 903900 -149.539 -71.5341 108.123 -59.3056 129.473 -16.2839 -70.7689 -106.791 -355.062 PRESSAVG: 903900 -61.6584 83.4476 -52.6312 83.4476 5.03037 1.68253 -52.6312 1.68253 -25.5161 GPRESSAVG: 903900 -59.9513 81.8328 -37.7125 70.049 6.46951 1.0524 -61.1426 6.50393 -26.553 ENERGY: 903900 2867.2954 12529.9408 6514.8879 250.2620 -120958.3630 1330.5281 0.0000 0.0000 31514.3435 -65951.1053 306.8820 -65728.5111 -65738.6904 307.8967 -138.2866 -125.0429 459283.6983 -27.3814 -26.6783 PRESSURE: 903950 677.575 169.658 13.8044 169.658 273.166 26.4707 13.8044 26.4707 393.017 GPRESSURE: 903950 609.486 18.6028 8.7058 173.93 355.73 24.7701 -122.112 60.5904 452.984 PRESSAVG: 903950 57.2687 -102.87 46.595 -102.87 -45.8337 -53.795 46.595 -53.795 21.6746 GPRESSAVG: 903950 56.2885 -93.1176 44.55 -97.846 -37.4486 -56.1659 40.2263 -55.8065 21.5828 ENERGY: 903950 2882.1516 12267.8435 6539.0833 253.4047 -121277.6551 1731.8962 0.0000 0.0000 31657.1832 -65946.0926 308.2729 -65728.1684 -65718.7922 307.9482 447.9197 472.7332 458992.5419 11.0365 13.4742 PRESSURE: 904000 -20.9155 -2.33886 71.4468 -2.33886 133.062 -122.249 71.4468 -122.249 -331.861 GPRESSURE: 904000 -32.8023 96.0452 181.81 18.4696 128.143 -108.773 -126.993 -135.425 -290.471 PRESSAVG: 904000 -58.3177 92.5355 -45.7431 92.5355 36.4059 -37.3376 -45.7431 -37.3376 14.3575 GPRESSAVG: 904000 -56.5373 86.2404 -52.002 96.6992 29.9164 -35.8413 -38.8009 -29.4324 10.6513 TIMING: 904000 CPU: 4386.12, 0.0292735/step Wall: 4386.12, 0.0292735/step, 0.79689 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: 904000 2950.3718 12365.9158 6549.8276 239.3454 -121202.3585 1465.0129 0.0000 0.0000 31717.8972 -65913.9878 308.8641 -65695.6493 -65688.9729 308.2832 -73.2380 -65.0436 458824.2588 -2.5181 -5.3232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 904000 WRITING COORDINATES TO DCD FILE AT STEP 904000 WRITING COORDINATES TO RESTART FILE AT STEP 904000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 904000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 904050 -68.2726 91.4658 -171.948 91.4658 299.478 210.242 -171.948 210.242 -76.2664 GPRESSURE: 904050 -56.9989 93.2002 -67.3488 169.607 330.384 109.389 -266.422 247.999 -23.2719 PRESSAVG: 904050 109.532 47.9254 -55.1252 47.9254 157.564 -130.085 -55.1252 -130.085 27.6163 GPRESSAVG: 904050 115.477 48.8269 -36.4371 48.9556 152.189 -144.738 -58.3185 -129.252 26.7514 ENERGY: 904050 2921.4373 12350.4835 6549.2484 268.8385 -121248.4563 1562.2409 0.0000 0.0000 31638.4241 -65957.7836 308.0902 -65737.5481 -65735.7185 308.1647 51.6464 83.3712 458594.6861 98.2376 98.1391 PRESSURE: 904100 -314.565 -50.6033 73.2022 -50.6033 -72.0065 229.706 73.2022 229.706 56.0372 GPRESSURE: 904100 -245.298 47.6608 81.9545 -95.3779 -56.4164 299.458 -93.3026 244.092 37.96 PRESSAVG: 904100 14.0382 38.9136 -128.818 38.9136 -43.3894 12.4841 -128.818 12.4841 -58.4835 GPRESSAVG: 904100 10.6762 41.1317 -128.576 28.2923 -46.1789 14.9851 -131.481 3.31042 -56.9667 ENERGY: 904100 2870.2597 12410.3956 6509.2162 252.0946 -121130.9666 1397.4881 0.0000 0.0000 31756.0946 -65935.4177 309.2361 -65713.0091 -65716.5548 308.4417 -110.1782 -87.9183 458785.2559 -29.2782 -30.8232 PRESSURE: 904150 204.624 266.627 -154.996 266.627 -277.04 129.279 -154.996 129.279 -273.153 GPRESSURE: 904150 339.495 201.931 -273.237 400.635 -260.533 91.2331 48.6079 372.043 -316.105 PRESSAVG: 904150 -141.756 -73.2092 -57.6125 -73.2092 -16.2392 -91.2544 -57.6125 -91.2544 -31.3211 GPRESSAVG: 904150 -138.29 -68.0777 -69.3678 -84.0862 -8.74226 -78.687 -47.4586 -90.0099 -39.7167 ENERGY: 904150 2912.8452 12384.9840 6445.7107 271.0771 -121292.6665 1552.0294 0.0000 0.0000 31661.4099 -66064.6102 308.3141 -65841.1334 -65852.7935 308.7412 -115.1898 -79.0475 458382.6903 -63.1053 -62.2496 PRESSURE: 904200 164.357 -101.763 -94.9833 -101.763 -141.485 133.952 -94.9833 133.952 -343.243 GPRESSURE: 904200 197.285 -75.9189 -49.9883 -156.145 -183.846 241.591 -84.8836 76.7041 -249.039 PRESSAVG: 904200 -18.3967 -18.0218 -35.289 -18.0218 -57.2941 23.6622 -35.289 23.6622 8.07762 GPRESSAVG: 904200 -16.7276 -22.6976 -34.9572 -5.86251 -61.4392 25.5685 -39.2807 27.588 17.0509 ENERGY: 904200 2928.4388 12295.0264 6509.2821 282.1258 -121037.9919 1376.8672 0.0000 0.0000 31673.2100 -65973.0417 308.4290 -65752.5990 -65753.0656 308.4596 -106.7901 -78.5331 458756.6921 -22.5377 -20.3720 PRESSURE: 904250 52.0134 47.9672 -105.032 47.9672 -25.304 -121.006 -105.032 -121.006 -216.274 GPRESSURE: 904250 26.7891 41.5292 -33.3622 5.04683 37.9862 -155.294 -150.763 -125.292 -164.409 PRESSAVG: 904250 -62.1145 1.06214 33.9316 1.06214 -152.097 -67.0317 33.9316 -67.0317 0.0138819 GPRESSAVG: 904250 -57.8914 7.36883 44.7786 -12.0857 -155.635 -76.3014 29.0878 -65.8798 -6.17708 ENERGY: 904250 2895.8729 12488.4662 6503.3264 265.0906 -120989.2780 1227.5662 0.0000 0.0000 31782.0702 -65826.8854 309.4890 -65606.7849 -65606.2925 309.1670 -63.1883 -33.2112 458338.6266 -71.3992 -73.2345 PRESSURE: 904300 -226.84 20.553 94.8087 20.553 479.388 -36.3496 94.8087 -36.3496 -18.5502 GPRESSURE: 904300 -103.015 18.3981 67.075 -25.6832 395.706 -31.0948 -2.81628 84.2038 -18.7987 PRESSAVG: 904300 -24.6056 6.3147 -37.5137 6.3147 62.356 46.4329 -37.5137 46.4329 82.8804 GPRESSAVG: 904300 -19.9684 3.55925 -39.5491 19.5487 59.7554 45.6332 -41.9027 47.1797 74.97 ENERGY: 904300 2801.9112 12398.7590 6461.1944 273.3106 -121117.1437 1471.4159 0.0000 0.0000 31888.9566 -65821.5960 310.5299 -65606.3462 -65584.8676 309.0401 77.9994 91.2974 458553.9679 40.2103 38.2523 PRESSURE: 904350 193.485 301.225 163.041 301.225 291.163 -58.9765 163.041 -58.9765 247.461 GPRESSURE: 904350 200.048 193.454 -21.6789 302.372 298.921 -32.0863 89.6626 -113.533 314.534 PRESSAVG: 904350 -21.4874 92.2416 44.7392 92.2416 64.559 2.77412 44.7392 2.77412 -3.23336 GPRESSAVG: 904350 -18.971 96.376 41.8652 76.4282 65.8418 6.73355 38.8708 -0.144119 -10.3275 ENERGY: 904350 2851.1855 12365.1271 6512.8994 247.0152 -120942.2574 1517.4106 0.0000 0.0000 31698.4269 -65750.1927 308.6745 -65527.7662 -65534.3379 309.1957 244.0363 271.1674 458779.7236 13.2794 12.1811 LDB: TIME 4404.52 LOAD: AVG 2.6559 MAX 2.82723 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809237 LDB: TIME 4404.53 LOAD: AVG 2.6559 MAX 2.70739 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.809237 PRESSURE: 904400 505.505 73.9855 -233.68 73.9855 -258.826 -56.2511 -233.68 -56.2511 337.974 GPRESSURE: 904400 364.915 -20.2965 -222.972 154.141 -136.347 86.8663 -91.4664 -33.6869 418.121 PRESSAVG: 904400 -34.0994 54.5496 -6.63329 54.5496 -81.63 -76.9323 -6.63329 -76.9323 27.0515 GPRESSAVG: 904400 -42.3218 57.922 -5.04206 64.0997 -80.8073 -76.564 13.9308 -72.8836 32.4129 ENERGY: 904400 2901.7897 12360.2830 6452.5838 269.7580 -121292.6188 1628.0602 0.0000 0.0000 31981.5532 -65698.5908 311.4316 -65482.6575 -65463.1474 309.7763 194.8843 215.5629 457847.5885 -29.5593 -30.2387 PRESSURE: 904450 -156.001 188.183 195.86 188.183 -107.576 15.5418 195.86 15.5418 0.151442 GPRESSURE: 904450 -47.2162 95.187 66.9729 281.664 -114.399 37.0497 151.594 -33.2304 -70.5087 PRESSAVG: 904450 -25.505 101.012 110.019 101.012 -85.3067 -34.251 110.019 -34.251 -39.6762 GPRESSAVG: 904450 -22.4341 94.4448 121.717 101.612 -84.5993 -44.947 93.1158 -33.7667 -39.3567 ENERGY: 904450 2866.7436 12534.2371 6498.6852 285.6450 -120961.5935 1285.8161 0.0000 0.0000 31659.3800 -65831.0865 308.2943 -65610.3219 -65611.6558 309.1998 -87.8084 -77.3746 458575.3709 -50.1626 -48.7967 PRESSURE: 904500 -32.1665 -63.295 29.7174 -63.295 -66.5459 -154.46 29.7174 -154.46 483.73 GPRESSURE: 904500 -71.5183 -118.94 86.2022 -118.07 -98.008 -122.212 -15.9214 -67.0443 555.459 PRESSAVG: 904500 118.973 117.454 43.8375 117.454 154.303 -6.45678 43.8375 -6.45678 43.9314 GPRESSAVG: 904500 116.379 123.56 26.7522 109.986 160.03 -5.63665 46.3902 -14.9212 34.9134 TIMING: 904500 CPU: 4400.68, 0.0291302/step Wall: 4400.68, 0.0291302/step, 0.788942 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: 904500 2889.6905 12441.7103 6489.2440 265.3735 -121029.1350 1318.5659 0.0000 0.0000 31725.2890 -65899.2618 308.9361 -65679.7380 -65676.7549 308.2144 128.3394 128.6441 458617.1523 105.7357 103.7743 PRESSURE: 904550 -236.56 154.545 -78.3662 154.545 -251.436 -2.90404 -78.3662 -2.90404 -252.151 GPRESSURE: 904550 -97.7414 238.39 123.129 79.6362 -309.989 -37.1158 -73.8231 -51.719 -220.264 PRESSAVG: 904550 137.294 -23.4584 166.149 -23.4584 79.9658 15.3257 166.149 15.3257 151.566 GPRESSAVG: 904550 138.298 -25.4766 186.172 -26.4755 75.1844 9.95512 166.423 17.2686 158.181 ENERGY: 904550 2830.5717 12346.3134 6477.4972 250.8888 -121239.4507 1475.5510 0.0000 0.0000 31880.9985 -65977.6303 310.4524 -65761.1168 -65749.3323 308.5588 -246.7157 -209.3314 458792.1281 122.9421 123.8877 PRESSURE: 904600 -168.437 -39.8224 542.037 -39.8224 -85.9126 -39.828 542.037 -39.828 41.6063 GPRESSURE: 904600 -154.245 78.9004 383.802 -18.8641 -112.123 -29.3333 417.888 -93.1859 108.016 PRESSAVG: 904600 -67.1968 -18.0641 167.053 -18.0641 -163.415 -96.9824 167.053 -96.9824 -62.8024 GPRESSAVG: 904600 -68.5889 -22.4093 161.054 1.25295 -155.915 -97.8561 153.221 -99.8231 -64.8824 ENERGY: 904600 2860.3955 12367.7711 6488.6154 252.2378 -121197.7161 1546.1764 0.0000 0.0000 31818.1987 -65864.3212 309.8409 -65648.5330 -65637.1837 308.2131 -70.9144 -52.7842 459041.2891 -97.8046 -96.4621 PRESSURE: 904650 209.945 30.0816 -359.414 30.0816 -225.708 -65.4637 -359.414 -65.4637 -85.9295 GPRESSURE: 904650 145.669 34.4658 -249.064 -23.8132 -233.045 -54.3639 -335.339 12.9544 25.3966 PRESSAVG: 904650 132.51 -76.8974 72.5734 -76.8974 42.6057 23.345 72.5734 23.345 -65.3709 GPRESSAVG: 904650 137.558 -67.2286 64.5372 -97.6786 45.5337 30.0571 87.4813 25.2613 -69.1624 ENERGY: 904650 2878.6620 12484.2183 6497.7638 262.4084 -120979.7144 1342.9946 0.0000 0.0000 31696.6343 -65817.0329 308.6571 -65595.6619 -65601.4176 309.4512 -33.8976 -20.6599 458919.2594 36.5815 37.9765 PRESSURE: 904700 7.71713 84.1893 -185.307 84.1893 -111.255 -188.473 -185.307 -188.473 -57.6838 GPRESSURE: 904700 -60.8694 28.2366 -215.5 148.881 -54.0775 -313.736 -278.868 -156.265 38.0614 PRESSAVG: 904700 249.808 -10.0939 34.4003 -10.0939 -133.82 -5.04232 34.4003 -5.04232 74.7083 GPRESSAVG: 904700 245.785 -17.0846 30.6827 -3.04411 -133.076 -3.82229 28.8867 -17.5332 80.9538 ENERGY: 904700 2898.6097 12478.3407 6485.0928 261.1370 -120941.5260 1369.0498 0.0000 0.0000 31597.8738 -65851.4223 307.6954 -65628.7749 -65637.7432 309.1288 -53.7406 -25.6285 458787.7509 63.5656 64.5545 PRESSURE: 904750 52.3104 -105.398 24.3284 -105.398 -51.5236 -138.269 24.3284 -138.269 -67.9256 GPRESSURE: 904750 119.151 149.583 9.20924 -68.9982 -6.48489 -177.832 117.517 -112.368 -100.443 PRESSAVG: 904750 -155.402 -50.1218 61.1829 -50.1218 -172.381 -12.4262 61.1829 -12.4262 29.0054 GPRESSAVG: 904750 -158.383 -39.9161 71.0607 -37.8245 -173.273 -12.2041 56.4689 -13.6954 30.2135 ENERGY: 904750 2903.3787 12389.3777 6504.2785 266.8955 -121002.9642 1457.1874 0.0000 0.0000 31745.8302 -65736.0162 309.1361 -65517.2146 -65513.2017 308.7857 -22.3796 4.0744 460133.4843 -99.5926 -100.4810 PRESSURE: 904800 -417.756 145.921 -168.632 145.921 -296.318 4.85903 -168.632 4.85903 -659.869 GPRESSURE: 904800 -406.781 -52.626 -180.501 248.408 -219.594 -78.3374 -179.14 51.3366 -671.568 PRESSAVG: 904800 -135.29 27.9478 20.0861 27.9478 -83.3318 40.9075 20.0861 40.9075 -72.086 GPRESSAVG: 904800 -125.921 14.6345 20.6418 26.2229 -80.9067 42.1157 28.7014 39.1407 -77.973 ENERGY: 904800 2937.3708 12449.7775 6470.6340 278.8503 -121296.5628 1538.0154 0.0000 0.0000 31702.4184 -65919.4963 308.7134 -65699.5567 -65698.7387 308.7154 -457.9812 -432.6477 459942.9453 -96.9026 -94.9336 PRESSURE: 904850 5.62046 108.383 29.0076 108.383 460.98 44.9959 29.0076 44.9959 -43.0672 GPRESSURE: 904850 -97.2467 86.3366 188.282 163.036 444.07 61.3679 -7.52822 -8.6971 136.415 PRESSAVG: 904850 -70.1533 -23.5205 -24.2846 -23.5205 24.4997 -55.9937 -24.2846 -55.9937 1.52718 GPRESSAVG: 904850 -76.3385 -12.4731 -22.5328 -24.8014 23.9729 -51.1398 -32.5213 -59.8447 6.54273 ENERGY: 904850 2848.7501 12479.0620 6445.3331 274.6673 -121077.1011 1506.4606 0.0000 0.0000 31709.6151 -65813.2129 308.7835 -65590.1958 -65603.0195 308.6959 141.1779 161.0792 460228.0511 -14.7088 -15.2743 PRESSURE: 904900 -338.027 410.639 160.588 410.639 -61.5832 206.18 160.588 206.18 313.599 GPRESSURE: 904900 -319.561 495.842 172.759 342.775 63.2241 256.226 231.519 118.042 244.395 PRESSAVG: 904900 -161.959 -28.1479 53.5913 -28.1479 51.5596 -59.5276 53.5913 -59.5276 -77.0928 GPRESSAVG: 904900 -159.436 -30.0926 50.3761 -19.1214 63.9547 -65.289 52.539 -61.488 -82.9945 ENERGY: 904900 2867.0777 12440.0598 6546.0043 263.9626 -121036.2165 1586.1697 0.0000 0.0000 31607.4377 -65725.5049 307.7885 -65505.1915 -65509.7346 308.7874 -28.6706 -3.9806 459964.4814 -62.4973 -59.4918 PRESSURE: 904950 150.718 -87.9599 201.838 -87.9599 390.822 152.359 201.838 152.359 431.959 GPRESSURE: 904950 180.441 -187.555 135.37 -48.8637 304.689 -106.586 273.937 269.539 564.783 PRESSAVG: 904950 -71.7867 -33.8393 148.44 -33.8393 135.011 59.7868 148.44 59.7868 8.94128 GPRESSAVG: 904950 -56.2925 -40.0099 151.572 -41.604 121.893 56.6566 153.657 55.0899 12.6702 ENERGY: 904950 2902.5610 12332.3452 6487.4223 259.5078 -121288.4323 1678.1474 0.0000 0.0000 31865.9636 -65762.4850 310.3060 -65542.8337 -65542.8331 308.8318 324.4996 349.9712 459431.8015 24.0553 26.0904 PRESSURE: 905000 -62.3346 -84.5884 34.5313 -84.5884 -201.192 101.167 34.5313 101.167 -227.677 GPRESSURE: 905000 -140.225 -174.925 66.2426 -241.68 -82.1774 117.494 64.1244 51.0812 -199.922 PRESSAVG: 905000 -175.132 11.1387 79.2109 11.1387 -6.54926 -57.5528 79.2109 -57.5528 -84.4184 GPRESSAVG: 905000 -179.422 -0.789001 77.3396 19.4852 -8.84143 -60.3576 76.2972 -61.2699 -77.3173 TIMING: 905000 CPU: 4415.06, 0.0287603/step Wall: 4415.06, 0.0287603/step, 0.774931 hours remaining, 81820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 905000 2914.3549 12399.2042 6510.9160 256.6453 -121046.2287 1369.5217 0.0000 0.0000 31770.4028 -65825.1838 309.3754 -65600.8168 -65617.5442 309.9360 -163.7344 -140.7746 460259.1447 -88.6999 -88.5268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 905000 WRITING COORDINATES TO DCD FILE AT STEP 905000 WRITING COORDINATES TO RESTART FILE AT STEP 905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 905050 225.494 -33.6729 -232.247 -33.6729 77.0143 -113.991 -232.247 -113.991 68.5316 GPRESSURE: 905050 264.518 -51.4599 -67.2978 3.00898 111.675 -144.182 -223.084 -57.9906 84.4068 PRESSAVG: 905050 67.708 -86.1041 2.59737 -86.1041 82.9387 -73.7222 2.59737 -73.7222 87.0781 GPRESSAVG: 905050 64.5844 -82.6585 4.11272 -93.6818 82.9276 -76.3628 4.29375 -61.116 83.0819 ENERGY: 905050 2843.8082 12384.1378 6477.3637 264.1960 -121358.1162 1760.9933 0.0000 0.0000 31854.6821 -65772.9350 310.1961 -65554.3593 -65549.9417 309.9071 123.6799 153.5331 460373.8475 79.2416 76.8646 PRESSURE: 905100 -51.4101 -113 136.379 -113 321.893 240.115 136.379 240.115 -279.986 GPRESSURE: 905100 49.3653 49.6047 32.3186 -86.6432 220.788 132.792 159.693 164.434 -234.346 PRESSAVG: 905100 150.942 -99.9492 129.353 -99.9492 148 13.0372 129.353 13.0372 -20.6631 GPRESSAVG: 905100 150.539 -88.9619 119.555 -83.1738 143.04 13.176 133.108 4.96933 -16.1187 ENERGY: 905100 2799.2228 12555.3223 6485.8097 257.4472 -121059.9832 1684.0194 0.0000 0.0000 31535.7054 -65742.4564 307.0900 -65519.1277 -65532.5138 309.1152 -3.1678 11.9356 459923.3946 92.7598 92.4868 PRESSURE: 905150 -138.56 307.721 -152.31 307.721 119.771 -333.257 -152.31 -333.257 -254.916 GPRESSURE: 905150 -83.067 225.149 -161.412 252.053 20.8813 -192.883 -55.2752 -348.421 -158.124 PRESSAVG: 905150 72.3364 106.124 -12.9278 106.124 211.894 25.7684 -12.9278 25.7684 -19.4341 GPRESSAVG: 905150 71.5772 97.7379 -8.48913 106.327 222.289 25.1069 -7.61286 35.5255 -26.9702 ENERGY: 905150 2884.1265 12501.9782 6574.1099 263.1157 -121051.0722 1429.7744 0.0000 0.0000 31750.3771 -65647.5905 309.1804 -65423.4417 -65438.2102 309.2384 -91.2350 -73.4364 459791.9719 88.2655 88.9653 PRESSURE: 905200 98.6977 -26.7791 234.367 -26.7791 -24.9706 125.51 234.367 125.51 209.421 GPRESSURE: 905200 94.7114 -16.4251 243.29 14.3692 -0.485712 65.8604 133.168 137.841 262.943 PRESSAVG: 905200 -40.4667 110.963 -14.4682 110.963 9.34294 127.045 -14.4682 127.045 -73.1025 GPRESSAVG: 905200 -40.3548 105.67 -7.33239 107.22 1.80183 116.262 -19.9864 121.799 -61.6484 ENERGY: 905200 2930.4999 12458.3758 6533.5587 259.2411 -120729.2106 1323.7102 0.0000 0.0000 31391.7152 -65832.1098 305.6878 -65612.9490 -65610.2088 308.1814 94.3826 119.0561 459728.4794 -34.7421 -33.4005 PRESSURE: 905250 132.18 116.446 215.6 116.446 4.26833 -128.64 215.6 -128.64 170.851 GPRESSURE: 905250 134.951 26.1545 178.46 61.7414 123.867 -54.0486 132.588 -54.8852 122.007 PRESSAVG: 905250 -156.115 -25.3728 112.042 -25.3728 -308.786 56.7329 112.042 56.7329 3.94159 GPRESSAVG: 905250 -158.153 -28.5549 109.66 -29.5097 -297.31 52.9167 112.545 55.5712 -0.832322 ENERGY: 905250 2849.9657 12494.8223 6486.5415 264.2318 -120940.7173 1319.7536 0.0000 0.0000 31583.5134 -65941.8889 307.5555 -65720.6901 -65729.8366 307.5398 102.4334 126.9418 459515.5777 -153.6528 -152.0984 PRESSURE: 905300 -18.7418 -74.9912 -137.832 -74.9912 129.538 268.09 -137.832 268.09 -399.427 GPRESSURE: 905300 93.7468 -30.2262 -68.3124 -289.472 39.4523 182.293 -30.6118 352.785 -330.22 PRESSAVG: 905300 80.5301 -144.352 -27.0841 -144.352 -153.24 51.1493 -27.0841 51.1493 -10.8481 GPRESSAVG: 905300 85.2476 -129.747 -21.0488 -143.265 -155.593 51.2953 -23.9341 60.7362 -8.82188 ENERGY: 905300 2833.3520 12397.4092 6527.3049 239.1986 -121020.0480 1441.2039 0.0000 0.0000 31756.4453 -65825.1340 309.2395 -65607.9781 -65602.0084 308.6034 -96.2102 -65.6735 459990.5310 -27.8526 -26.3890 PRESSURE: 905350 56.4169 -32.9948 109.089 -32.9948 -40.2607 4.45937 109.089 4.45937 -34.4015 GPRESSURE: 905350 -40.7617 14.1366 82.867 56.7763 72.2228 51.3895 83.3982 58.8136 -10.011 PRESSAVG: 905350 -187.611 33.088 89.4814 33.088 -86.7558 81.9291 89.4814 81.9291 -73.0072 GPRESSAVG: 905350 -188.725 22.6186 85.5718 32.1751 -86.3992 89.715 94.8661 60.6504 -75.5376 ENERGY: 905350 2888.3347 12370.9686 6565.0123 249.1368 -120756.6631 1357.0738 0.0000 0.0000 31634.5481 -65691.5887 308.0525 -65471.3470 -65477.3282 308.8849 -6.0818 7.1500 460109.9919 -115.7914 -116.8873 PRESSURE: 905400 142.928 383.45 -96.8003 383.45 -310.959 9.59153 -96.8003 9.59153 22.011 GPRESSURE: 905400 84.5496 331.986 -157.636 300.081 -216.467 -93.5868 -22.8731 34.1554 33.4484 PRESSAVG: 905400 -58.2126 49.1407 73.6234 49.1407 -149.125 -15.3117 73.6234 -15.3117 -20.8301 GPRESSAVG: 905400 -68.8051 52.0758 66.3309 58.9657 -149.001 -21.1335 62.5803 -9.88814 -19.5579 ENERGY: 905400 2905.6544 12518.2453 6518.8962 252.5016 -120720.7499 1342.4411 0.0000 0.0000 31490.2193 -65692.7920 306.6470 -65468.8225 -65489.2987 308.0536 -48.6734 -32.8231 460457.3072 -76.0559 -79.1214 PRESSURE: 905450 131.382 10.3593 15.2535 10.3593 -171.562 -444.297 15.2535 -444.297 -85.6323 GPRESSURE: 905450 92.9649 9.20486 -32.6854 -47.6915 -139.102 -364.726 -32.5245 -434.718 -44.4061 PRESSAVG: 905450 -230.602 -21.6029 0.722989 -21.6029 -216.362 -69.4992 0.722989 -69.4992 26.4367 GPRESSAVG: 905450 -223.856 -32.6767 1.61278 -22.2806 -217.993 -71.1257 10.5522 -71.2553 23.0465 ENERGY: 905450 2781.3151 12478.9066 6557.4507 252.5249 -120873.1382 1474.2401 0.0000 0.0000 31628.3464 -65700.3544 307.9921 -65483.6194 -65477.2772 308.1680 -41.9374 -30.1812 460515.2841 -140.1756 -139.6009 PRESSURE: 905500 -690.286 26.4876 49.9081 26.4876 25.3068 -6.05577 49.9081 -6.05577 -370.468 GPRESSURE: 905500 -578.476 53.8903 172.566 92.2919 -89.7083 107.856 27.1657 -121.707 -266.257 PRESSAVG: 905500 -94.0673 -52.1162 11.7458 -52.1162 -85.7673 -72.0086 11.7458 -72.0086 16.3099 GPRESSAVG: 905500 -86.5887 -49.8816 26.8195 -58.0046 -89.3384 -70.9844 -1.87872 -70.9296 16.1772 TIMING: 905500 CPU: 4429.63, 0.0291448/step Wall: 4429.63, 0.0291448/step, 0.781244 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: 905500 2874.7599 12371.4847 6527.0022 244.3247 -120867.5782 1358.2254 0.0000 0.0000 31761.3890 -65730.3925 309.2877 -65509.4175 -65515.0552 309.2355 -345.1491 -311.4805 459926.2056 -54.5083 -53.2500 PRESSURE: 905550 203.942 179.998 -47.3404 179.998 242.884 282.925 -47.3404 282.925 82.3307 GPRESSURE: 905550 206.848 289.893 -141.399 120.918 361.442 256.308 0.540787 207.162 -2.84226 PRESSAVG: 905550 1.54344 38.5576 25.766 38.5576 -37.528 -35.6236 25.766 -35.6236 -38.4441 GPRESSAVG: 905550 3.06168 40.2195 9.41337 42.6309 -38.9624 -41.6153 41.8364 -47.6294 -44.639 ENERGY: 905550 2956.1872 12377.5263 6482.5882 267.7926 -120999.0455 1564.9606 0.0000 0.0000 31606.7203 -65743.2703 307.7815 -65523.7139 -65523.9020 308.9881 176.3854 188.4823 459187.9361 -24.8096 -26.8466 PRESSURE: 905600 237.289 -36.4756 183.626 -36.4756 64.5955 -50.9488 183.626 -50.9488 489.258 GPRESSURE: 905600 256.056 104.731 205.494 -248.021 52.4557 4.74427 164.069 -18.4261 569.639 PRESSAVG: 905600 15.4941 6.92663 115.309 6.92663 -99.8834 78.7478 115.309 78.7478 -39.5641 GPRESSAVG: 905600 9.1615 7.03464 120.249 9.31808 -96.6891 85.1564 104.262 83.1566 -34.4054 ENERGY: 905600 2917.1146 12446.5082 6550.5491 254.2851 -121139.0418 1563.9172 0.0000 0.0000 31734.8404 -65671.8271 309.0291 -65451.5868 -65454.9664 309.7418 263.7141 292.7168 457976.9979 -41.3178 -40.6443 PRESSURE: 905650 -99.1175 170.747 108.394 170.747 -315.049 -235.051 108.394 -235.051 238.987 GPRESSURE: 905650 -68.9664 199.08 38.2217 179.892 -312.193 -274.557 206.81 -230.225 199.725 PRESSAVG: 905650 64.6331 54.4734 33.8058 54.4734 -33.1452 -219.1 33.8058 -219.1 92.5878 GPRESSAVG: 905650 64.6588 56.7713 32.2551 54.8313 -34.8329 -219.516 44.273 -219.488 88.5057 ENERGY: 905650 2839.7179 12426.4353 6547.7772 248.5533 -120800.3403 1294.2407 0.0000 0.0000 31803.0578 -65640.5582 309.6934 -65419.5441 -65424.7563 308.6440 -58.3931 -60.4782 459200.6496 41.3586 39.4439 PRESSURE: 905700 59.0926 -203.755 48.2201 -203.755 55.3744 -68.4954 48.2201 -68.4954 165.371 GPRESSURE: 905700 134.819 -154.506 42.3544 -40.4541 47.0106 -64.8032 53.4367 -78.4054 183.297 PRESSAVG: 905700 34.0236 -24.9912 5.87524 -24.9912 -185.536 -146.729 5.87524 -146.729 14.6709 GPRESSAVG: 905700 40.6887 -16.7512 5.08668 -33.2373 -196.278 -148.52 8.44769 -143.534 21.4857 ENERGY: 905700 2867.6674 12378.2583 6613.5837 241.9913 -120853.7400 1313.2346 0.0000 0.0000 31784.7841 -65654.2207 309.5155 -65428.3381 -65449.5248 309.7756 93.2792 121.7088 458838.0921 -45.6138 -44.7013 PRESSURE: 905750 -309.087 -2.29344 -77.5667 -2.29344 -112.743 119.388 -77.5667 119.388 176.115 GPRESSURE: 905750 -256.601 15.4607 -203.502 -15.3031 -35.1369 141.391 -128.505 7.38877 198.387 PRESSAVG: 905750 71.7008 51.8018 27.8169 51.8018 -132.425 -3.15777 27.8169 -3.15777 -22.6787 GPRESSAVG: 905750 58.7201 40.2586 31.9934 66.9337 -121.729 -6.48762 22.5914 -7.31377 -26.5359 ENERGY: 905750 2885.1563 12425.5478 6558.5909 271.5766 -120866.0106 1352.7766 0.0000 0.0000 31620.8178 -65751.5446 307.9188 -65534.4109 -65524.1365 308.4587 -81.9051 -31.1171 459520.0394 -27.8011 -29.8482 PRESSURE: 905800 -105.608 120.149 303.493 120.149 -455.302 -494.81 303.493 -494.81 -300.239 GPRESSURE: 905800 -74.0102 137.552 326.377 72.0187 -452.771 -617.859 330.772 -305.988 -260.505 PRESSAVG: 905800 -29.3804 53.9987 56.0735 53.9987 -151.314 -76.3275 56.0735 -76.3275 -10.9099 GPRESSAVG: 905800 -29.5523 59.8024 55.0669 34.6846 -158.956 -87.6223 58.3101 -62.7413 -8.8969 ENERGY: 905800 2869.8802 12345.8290 6520.2528 254.7215 -120965.1173 1446.4591 0.0000 0.0000 31744.3267 -65783.6480 309.1215 -65563.8195 -65563.5579 307.8109 -287.0496 -262.4288 459824.2997 -63.8682 -65.8018 PRESSURE: 905850 72.0143 -194.268 -74.6089 -194.268 -707.607 -169.163 -74.6089 -169.163 149.637 GPRESSURE: 905850 74.2512 -262.507 -5.15441 -22.3777 -678.807 -259.186 -71.8487 -167.742 135.697 PRESSAVG: 905850 -34.8071 66.9706 174.287 66.9706 -233.743 -105.605 174.287 -105.605 9.77631 GPRESSAVG: 905850 -34.3818 62.5787 170.336 75.9327 -233.487 -92.6956 167.6 -117.889 5.8509 ENERGY: 905850 2836.5461 12408.9019 6562.1174 261.1595 -120859.1183 1344.2052 0.0000 0.0000 31530.7903 -65915.3979 307.0421 -65695.7798 -65693.8122 307.3443 -161.9851 -156.2862 459326.3805 -86.2580 -87.3394 PRESSURE: 905900 -456.621 52.5502 87.7424 52.5502 -467.276 250.293 87.7424 250.293 -501.706 GPRESSURE: 905900 -319.272 109.89 57.6124 169.664 -452.725 345.568 169.621 215.78 -574.203 PRESSAVG: 905900 9.47824 11.8377 100.479 11.8377 -235.346 -12.8293 100.479 -12.8293 66.9698 GPRESSAVG: 905900 10.1997 15.6061 104.482 10.8158 -231.953 -22.7495 114.07 -4.32844 68.8764 ENERGY: 905900 2921.3107 12555.7879 6539.5432 271.0282 -120778.6845 971.7078 0.0000 0.0000 31973.8924 -65545.4143 311.3570 -65322.1306 -65335.5964 308.6557 -475.2010 -448.7333 458929.1465 -52.9661 -50.9591 PRESSURE: 905950 316.038 94.7781 -269.49 94.7781 -121.213 194.43 -269.49 194.43 25.6519 GPRESSURE: 905950 244.918 76.3666 -366.281 115.702 21.0557 32.9432 -245.124 44.5158 40.7624 PRESSAVG: 905950 -40.5253 104.758 46.8105 104.758 60.8588 11.336 46.8105 11.336 -29.1458 GPRESSAVG: 905950 -36.7445 102.752 49.8411 109.508 66.6192 20.5397 43.0907 5.22099 -33.6918 ENERGY: 905950 2892.1537 12367.8408 6564.1594 237.1804 -121056.9796 1550.6959 0.0000 0.0000 31824.3121 -65620.6372 309.9004 -65402.1892 -65393.1247 309.6550 73.4922 102.2454 457545.4605 -2.9375 -1.2724 PRESSURE: 906000 689.817 386.04 -18.7283 386.04 418.95 -267.434 -18.7283 -267.434 223.124 GPRESSURE: 906000 610.067 304.252 -2.81708 345.193 436.704 -337.167 149.106 -149.669 322.663 PRESSAVG: 906000 178.143 36.1064 -85.3468 36.1064 143.631 -15.792 -85.3468 -15.792 92.2658 GPRESSAVG: 906000 170.668 32.9869 -84.3042 29.2199 151.817 -29.1436 -93.1587 -7.14896 93.9178 TIMING: 906000 CPU: 4444.01, 0.0287555/step Wall: 4444.01, 0.0287555/step, 0.766814 hours remaining, 81821 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 906000 2832.4326 12399.7748 6557.8502 244.7728 -121195.5111 1549.8281 0.0000 0.0000 31934.8401 -65676.0125 310.9767 -65458.2699 -65446.2926 309.6449 443.9634 456.4779 457545.0790 138.0131 138.8007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 906000 WRITING COORDINATES TO DCD FILE AT STEP 906000 WRITING COORDINATES TO RESTART FILE AT STEP 906000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 906000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 906050 519.36 -149.063 -344.789 -149.063 -127.668 78.2967 -344.789 78.2967 -264.342 GPRESSURE: 906050 537.128 -103.283 -223.746 -145.071 -76.4298 69.1988 -351.965 69.2124 -305.718 PRESSAVG: 906050 -21.1012 -39.5206 30.9218 -39.5206 98.0506 30.8687 30.9218 30.8687 20.3307 GPRESSAVG: 906050 -20.9315 -36.0838 40.4187 -37.7654 83.5773 43.5497 32.6184 26.1155 33.7926 ENERGY: 906050 2891.0419 12475.7456 6552.7539 248.7306 -120714.1143 1203.7670 0.0000 0.0000 31775.4446 -65566.6306 309.4245 -65343.9850 -65354.8292 309.0437 42.4498 51.6601 458497.1854 32.4267 32.1462 PRESSURE: 906100 80.3945 -142.783 27.0981 -142.783 197.436 -84.5741 27.0981 -84.5741 615.902 GPRESSURE: 906100 209.595 4.61117 -5.69703 -186.642 213.286 -140.288 73.0544 -206.318 602.892 PRESSAVG: 906100 -4.29677 11.5146 41.6574 11.5146 -67.5958 -94.2287 41.6574 -94.2287 3.12029 GPRESSAVG: 906100 2.23211 13.4531 39.7909 15.0893 -61.4505 -106.402 34.0095 -90.1547 -10.6551 ENERGY: 906100 2830.9335 12327.1734 6575.3042 261.6044 -120579.6531 1280.2648 0.0000 0.0000 31764.9655 -65539.4073 309.3225 -65319.3534 -65317.6090 309.6391 297.9110 341.9245 458147.2863 -22.9241 -23.2912 PRESSURE: 906150 -627.215 41.6808 52.6608 41.6808 -351.4 -42.8038 52.6608 -42.8038 39.5997 GPRESSURE: 906150 -490.275 86.4622 96.4366 -50.9362 -386.069 -125.54 -29.4092 -124.841 -50.854 PRESSAVG: 906150 76.8146 -46.383 24.0192 -46.383 -178.957 5.90134 24.0192 5.90134 29.054 GPRESSAVG: 906150 75.6858 -58.5231 19.3017 -49.2436 -178.836 0.646139 20.2054 7.05647 32.3541 ENERGY: 906150 2915.9987 12417.0245 6598.8767 246.8940 -120658.0702 1190.9669 0.0000 0.0000 31776.7180 -65511.5914 309.4369 -65287.2031 -65299.2918 308.8566 -313.0053 -309.0663 458101.7751 -24.3627 -23.5987 PRESSURE: 906200 176.95 16.4711 -97.3437 16.4711 -397.898 62.2993 -97.3437 62.2993 -142.514 GPRESSURE: 906200 100.281 64.1652 -263.889 -31.6528 -363.279 175.837 40.8602 16.6651 -18.7613 PRESSAVG: 906200 -135.09 -22.3899 24.4036 -22.3899 -240.214 -73.6047 24.4036 -73.6047 13.7846 GPRESSAVG: 906200 -135.356 -14.085 25.2854 -17.3409 -236.918 -64.1825 23.558 -79.8046 18.9339 ENERGY: 906200 2864.2029 12563.4334 6563.0934 248.5248 -120766.9597 1241.2139 0.0000 0.0000 31767.0996 -65519.3917 309.3433 -65298.0705 -65296.3801 309.7125 -121.1541 -93.9198 458288.0410 -120.5063 -117.7799 PRESSURE: 906250 100.461 -8.23626 232.833 -8.23626 1.30293 -19.4546 232.833 -19.4546 65.3809 GPRESSURE: 906250 148.825 -53.1585 292.49 -156.005 35.0157 -20.0073 241.12 73.9738 93.9454 PRESSAVG: 906250 53.4802 41.8858 -36.4783 41.8858 -35.1951 -37.0958 -36.4783 -37.0958 -21.7882 GPRESSAVG: 906250 57.0744 33.567 -33.187 34.8941 -39.1869 -41.4781 -35.7469 -27.5632 -21.4977 ENERGY: 906250 2825.3981 12404.1402 6560.9609 263.0459 -120952.3987 1500.8677 0.0000 0.0000 31841.4099 -65556.5759 310.0669 -65337.2534 -65326.1901 309.8805 55.7151 92.5954 457894.4498 -1.1677 -1.2034 PRESSURE: 906300 -337.049 -172.156 251.189 -172.156 -281.366 -204.315 251.189 -204.315 -530.631 GPRESSURE: 906300 -289.421 -122.371 178.552 -44.3258 -341.017 -151.458 295.849 -134.984 -532.454 PRESSAVG: 906300 122.111 -97.281 114.136 -97.281 -152.805 -138.344 114.136 -138.344 2.29157 GPRESSAVG: 906300 120.744 -98.6595 102.837 -87.2025 -154.618 -134.557 125.174 -134.158 2.33151 ENERGY: 906300 2905.7051 12449.3653 6561.6917 255.5273 -121004.8557 1286.8508 0.0000 0.0000 32049.4782 -65496.2372 312.0930 -65276.6453 -65268.3309 310.6307 -383.0153 -387.6309 458903.9625 -9.4673 -10.5143 PRESSURE: 906350 92.2675 -186.701 237.497 -186.701 -71.1536 113.082 237.497 113.082 226.085 GPRESSURE: 906350 177.834 -136.26 242.668 -298.217 -37.8977 136.501 103.658 101.035 271.439 PRESSAVG: 906350 -69.8309 -13.4492 14.4127 -13.4492 112.108 16.8906 14.4127 16.8906 30.23 GPRESSAVG: 906350 -66.2562 -9.60676 19.3267 -13.0506 110.48 12.4436 3.68642 6.91945 33.5906 ENERGY: 906350 2897.9152 12484.4830 6546.8450 257.4085 -121064.0761 1518.2714 0.0000 0.0000 31691.6359 -65667.5172 308.6084 -65446.0237 -65443.1162 309.8312 82.3997 137.1250 458521.3574 24.1691 25.9380 PRESSURE: 906400 -281.744 55.2656 149.065 55.2656 190.261 -68.8364 149.065 -68.8364 440.316 GPRESSURE: 906400 -126.663 56.9939 146.34 115.803 139.209 -3.40294 65.454 -140.992 479.055 PRESSAVG: 906400 -152.5 4.33916 13.2956 4.33916 -321.769 -74.2102 13.2956 -74.2102 -40.7362 GPRESSAVG: 906400 -144.894 8.20586 11.3102 -0.889926 -321.379 -66.0333 17.4936 -81.3389 -49.039 ENERGY: 906400 2832.3466 12544.0621 6524.9645 266.6744 -120875.3021 1274.2480 0.0000 0.0000 31731.4604 -65701.5461 308.9962 -65481.2463 -65480.2402 309.4656 116.2780 163.8669 458747.1688 -171.6684 -171.7707 PRESSURE: 906450 -271.523 -60.2084 170.621 -60.2084 -263.737 -49.0129 170.621 -49.0129 -562.011 GPRESSURE: 906450 -369.104 -31.701 132.501 100.918 -293.557 -78.0239 283.845 -44.8015 -452.783 PRESSAVG: 906450 -303.714 61.6939 25.0816 61.6939 -262.985 -1.98825 25.0816 -1.98825 5.3778 GPRESSAVG: 906450 -312.732 71.3882 33.0702 58.2306 -267.475 2.28724 26.2267 6.03616 8.88939 ENERGY: 906450 2818.8533 12436.3497 6564.7657 271.6052 -121052.4694 1295.2852 0.0000 0.0000 31951.2653 -65714.3450 311.1366 -65493.7849 -65496.1067 309.1535 -365.7568 -371.8145 458994.2263 -187.1069 -190.4393 PRESSURE: 906500 -88.838 48.1657 -6.72175 48.1657 -26.7715 -115.665 -6.72175 -115.665 52.2414 GPRESSURE: 906500 37.3253 169.312 -11.5024 -2.10534 94.6284 -93.2232 -227.44 -200.656 -150.477 PRESSAVG: 906500 -46.1187 -20.5623 31.0508 -20.5623 -116.903 -23.3086 31.0508 -23.3086 2.5018 GPRESSAVG: 906500 -45.5124 -20.6237 25.4304 -19.8905 -108.514 -24.1145 21.7216 -30.4744 -4.98171 TIMING: 906500 CPU: 4458.4, 0.0287742/step Wall: 4458.4, 0.0287742/step, 0.763315 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: 906500 2845.9072 12392.3980 6528.2330 248.6483 -120847.3758 1369.1773 0.0000 0.0000 31854.4558 -65608.5561 310.1939 -65388.7907 -65387.3068 309.6142 -21.1227 -6.1744 458820.7349 -53.5065 -53.0028 PRESSURE: 906550 63.5855 64.1822 -233.321 64.1822 -228.024 27.344 -233.321 27.344 -178.506 GPRESSURE: 906550 27.4528 66.9497 -165.233 26.5576 -232.108 70.4464 -268.393 165.985 -105.625 PRESSAVG: 906550 -125.546 -2.6863 -27.8411 -2.6863 -119.971 20.3006 -27.8411 20.3006 -1.2914 GPRESSAVG: 906550 -125.734 -0.476112 -30.3049 -3.00562 -126.297 20.0122 -26.8784 29.4289 -4.3548 ENERGY: 906550 2884.3862 12551.6569 6558.5546 276.3710 -121029.4980 1500.0479 0.0000 0.0000 31788.2658 -65470.2155 309.5494 -65248.5446 -65252.9961 309.7822 -114.3150 -103.4268 458119.5960 -82.2697 -85.4621 PRESSURE: 906600 208.295 -64.8375 -138.288 -64.8375 -44.2091 107.212 -138.288 107.212 -156.477 GPRESSURE: 906600 281.047 -137.198 -150.39 -27.8774 -147.794 127.562 -18.1927 21.9263 -60.931 PRESSAVG: 906600 105.95 -15.4251 13.7883 -15.4251 -13.4529 51.5339 13.7883 51.5339 -74.955 GPRESSAVG: 906600 100.518 -18.3474 15.0082 -15.1406 -12.9754 46.7475 26.778 50.019 -65.3996 ENERGY: 906600 2918.1979 12414.9707 6568.0061 240.1814 -121338.5908 1740.6832 0.0000 0.0000 31935.0779 -65521.4737 310.9790 -65296.1842 -65307.9588 311.3577 2.5364 24.1073 458305.6931 5.8474 7.3811 PRESSURE: 906650 193.333 70.5551 -236.879 70.5551 0.572203 -160.444 -236.879 -160.444 198.707 GPRESSURE: 906650 169.416 38.5319 -284.539 -23.9504 92.8078 -153.024 -250.012 -183.082 123.312 PRESSAVG: 906650 77.736 -104.32 -88.6135 -104.32 -3.19912 -78.2985 -88.6135 -78.2985 -18.3233 GPRESSAVG: 906650 81.3094 -107.723 -85.9848 -95.8975 -4.90882 -69.645 -96.4824 -84.0397 -17.2463 ENERGY: 906650 2973.3545 12581.6086 6549.2519 275.4307 -121283.2408 1614.2437 0.0000 0.0000 31837.5725 -65451.7791 310.0295 -65225.2661 -65237.5849 311.3231 130.8705 128.5118 457988.6719 18.7378 19.7181 PRESSURE: 906700 -78.4332 -77.6153 -132.923 -77.6153 96.3549 -278.587 -132.923 -278.587 -97.2106 GPRESSURE: 906700 -20.4693 -54.6207 -146.75 -44.2674 137.107 -158.062 -41.072 -173.172 -73.5867 PRESSAVG: 906700 257.082 -25.4034 -110.636 -25.4034 66.6825 41.7724 -110.636 41.7724 135.937 GPRESSAVG: 906700 266.163 -14.9309 -107.519 -29.041 70.1087 50.0888 -102.968 43.3244 134.277 ENERGY: 906700 2951.2971 12497.8391 6540.4506 256.2207 -121122.3408 1569.8644 0.0000 0.0000 31684.3238 -65622.3452 308.5372 -65396.7393 -65407.1230 309.9859 -26.4296 14.3503 458287.0474 153.2337 156.8494 PRESSURE: 906750 -123.283 -151.026 -78.7345 -151.026 -283.191 74.5105 -78.7345 74.5105 260.196 GPRESSURE: 906750 -132.61 -80.021 -21.2563 -91.6781 -283.961 129.004 -60.8862 121.914 353.188 PRESSAVG: 906750 -115.324 -102.353 -55.5225 -102.353 -20.309 -51.6092 -55.5225 -51.6092 -56.6923 GPRESSAVG: 906750 -112.481 -105.728 -56.2715 -92.52 -24.1875 -46.1909 -61.8212 -61.3213 -49.2318 ENERGY: 906750 2856.1866 12492.4330 6567.5647 272.7822 -121164.4875 1487.1326 0.0000 0.0000 31877.4415 -65610.9469 310.4178 -65388.2249 -65392.4331 310.0663 -48.7592 -21.1278 458440.0026 -64.1084 -61.9668 PRESSURE: 906800 189.019 323.242 195.848 323.242 222.267 -16.7712 195.848 -16.7712 236.929 GPRESSURE: 906800 173.008 335.861 204.329 268.086 225.312 -107.539 64.837 -11.6572 289.84 PRESSAVG: 906800 209.542 25.8125 -53.2894 25.8125 0.655576 18.2937 -53.2894 18.2937 10.4118 GPRESSAVG: 906800 201.886 26.4981 -57.5727 7.13624 2.10635 -2.35859 -45.9287 30.8921 13.2329 ENERGY: 906800 2863.0580 12351.3539 6576.2536 259.9743 -121097.0089 1549.5332 0.0000 0.0000 31923.1797 -65573.6563 310.8631 -65351.7856 -65355.5863 309.2725 216.0717 229.3868 458247.8950 73.5364 72.4083 PRESSURE: 906850 -84.1238 76.2079 6.37201 76.2079 -42.7139 -49.1982 6.37201 -49.1982 169.25 GPRESSURE: 906850 54.8153 61.191 164.374 73.7101 -143.638 14.6116 -110.328 -48.9996 170.376 PRESSAVG: 906850 -58.5961 -50.2282 -78.7574 -50.2282 68.7737 -21.526 -78.7574 -21.526 -74.6775 GPRESSAVG: 906850 -59.7258 -45.0081 -69.8463 -46.5033 76.1087 -6.86107 -91.8052 -22.4437 -78.6574 ENERGY: 906850 2877.5405 12529.4532 6628.5899 249.2804 -121151.7114 1480.4451 0.0000 0.0000 31879.2538 -65507.1486 310.4354 -65285.9475 -65288.0364 309.5064 14.1375 27.1843 458155.8812 -21.4999 -20.7582 PRESSURE: 906900 293.349 327.616 71.5178 327.616 -65.7739 155.093 71.5178 155.093 -429.007 GPRESSURE: 906900 243.975 76.8296 142.486 158.333 -19.8714 47.102 124.102 13.2669 -295.461 PRESSAVG: 906900 205.967 1.81826 -69.7717 1.81826 -24.3909 100.77 -69.7717 100.77 -82.6423 GPRESSAVG: 906900 210.896 -3.57959 -57.8806 -0.458581 -28.8652 90.5333 -56.7298 98.93 -80.1459 ENERGY: 906900 2877.2180 12414.8530 6532.0225 278.5906 -121112.4117 1480.2701 0.0000 0.0000 31897.4739 -65631.9836 310.6128 -65412.9362 -65403.8870 310.0277 -67.1442 -23.7856 458627.3396 32.9779 33.9615 PRESSURE: 906950 195.702 10.4451 -20.2212 10.4451 217.626 -299.904 -20.2212 -299.904 -105.285 GPRESSURE: 906950 269.025 58.8592 -0.0744239 68.9189 145.887 -280.651 -154.357 -132.357 -98.9441 PRESSAVG: 906950 113.188 -36.8014 -6.81882 -36.8014 -6.44932 -82.9864 -6.81882 -82.9864 -6.07947 GPRESSAVG: 906950 112.728 -49.6864 -21.7847 -32.6677 -10.4477 -74.4323 -8.49402 -87.3763 -3.83778 ENERGY: 906950 2897.3177 12375.6500 6616.4330 259.8691 -121263.7979 1665.7158 0.0000 0.0000 31904.2302 -65544.5820 310.6786 -65327.5325 -65315.7989 309.7892 102.6811 105.3223 458570.5988 33.5532 32.8143 PRESSURE: 907000 -36.0879 -222.664 10.6715 -222.664 -157.69 25.4803 10.6715 25.4803 -69.0279 GPRESSURE: 907000 82.5631 -9.46291 28.3161 -234.048 -209.029 -54.3226 150.279 -115.316 -111.316 PRESSAVG: 907000 58.9219 -74.5207 -11.885 -74.5207 -208.799 -77.8671 -11.885 -77.8671 -13.3116 GPRESSAVG: 907000 68.842 -58.7451 -8.18032 -69.7418 -216.91 -82.6199 -19.6411 -77.2578 -23.6957 TIMING: 907000 CPU: 4472.75, 0.0287102/step Wall: 4472.75, 0.0287102/step, 0.757631 hours remaining, 81822 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 907000 2845.9155 12470.8984 6477.0776 252.6938 -120947.8104 1413.0893 0.0000 0.0000 31883.0277 -65605.1080 310.4722 -65382.3268 -65389.0330 309.6949 -87.6021 -79.2609 458802.2139 -54.3963 -57.2546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 907000 WRITING COORDINATES TO DCD FILE AT STEP 907000 WRITING COORDINATES TO RESTART FILE AT STEP 907000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 907000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 907050 117.138 -218.082 -36.0023 -218.082 -111.068 -22.1851 -36.0023 -22.1851 52.1333 GPRESSURE: 907050 47.389 -224.212 162.234 -284.479 -6.94537 82.7748 -124.985 -60.7795 77.8359 PRESSAVG: 907050 105.792 -199.947 27.3877 -199.947 29.5386 -90.3385 27.3877 -90.3385 -26.6583 GPRESSAVG: 907050 94.1998 -204.421 27.238 -199.302 32.2909 -85.1166 32.4985 -90.2976 -18.8041 ENERGY: 907050 2881.4196 12393.2684 6498.2309 260.0823 -121252.3049 1675.6737 0.0000 0.0000 31957.8316 -65585.7984 311.2006 -65366.4551 -65360.1120 310.4733 19.4009 39.4265 458447.6409 36.2240 35.8955 PRESSURE: 907100 -28.0228 242.545 -101.055 242.545 -131.996 -326.594 -101.055 -326.594 -171.771 GPRESSURE: 907100 12.7283 207.171 18.348 274.209 -145.649 -361.586 -82.1805 -362.448 -166.747 PRESSAVG: 907100 7.19526 46.4646 -143.508 46.4646 -37.8518 -139.252 -143.508 -139.252 -14.247 GPRESSAVG: 907100 12.8859 44.8319 -147.7 40.7533 -33.1843 -136.952 -130.66 -134.811 -25.4326 ENERGY: 907100 2889.7621 12330.0469 6567.6086 276.2908 -121072.7084 1511.7389 0.0000 0.0000 31912.9106 -65584.3506 310.7631 -65363.3109 -65363.2765 310.2038 -110.5965 -99.8893 459022.8451 -14.9678 -15.2437 PRESSURE: 907150 70.1587 -16.9744 278.904 -16.9744 208.028 -27.0472 278.904 -27.0472 536.836 GPRESSURE: 907150 74.4974 22.2558 216.023 78.7368 244.169 -31.425 186.756 -8.78976 543.283 PRESSAVG: 907150 118.083 85.2645 -2.34105 85.2645 41.0154 -55.0113 -2.34105 -55.0113 -19.2668 GPRESSAVG: 907150 116.037 80.5286 -0.339913 102.322 41.3259 -51.185 -10.0396 -66.8731 -15.8701 ENERGY: 907150 2832.0703 12385.9160 6557.5901 276.7692 -121200.5781 1586.5000 0.0000 0.0000 31774.8693 -65786.8631 309.4189 -65568.5948 -65557.7535 309.1372 271.6741 287.3166 459142.8273 46.6105 47.1641 PRESSURE: 907200 214.886 13.6234 -43.5269 13.6234 182.105 -2.86845 -43.5269 -2.86845 -645.799 GPRESSURE: 907200 169.743 -61.5162 136.604 11.2144 214.012 -41.088 -240.362 11.6742 -510.584 PRESSAVG: 907200 21.5855 42.441 23.4627 42.441 73.0913 106.328 23.4627 106.328 -60.2778 GPRESSAVG: 907200 23.0505 48.3608 22.5573 45.3868 70.5599 101.649 20.1163 109.741 -58.835 ENERGY: 907200 2908.8805 12301.9450 6470.8760 265.2174 -120849.2902 1475.0585 0.0000 0.0000 31697.6832 -65729.6297 308.6673 -65509.3840 -65508.2551 308.4085 -82.9361 -42.2762 459909.0929 11.4663 11.5918 PRESSURE: 907250 -22.0454 -1.80567 -37.2571 -1.80567 366.629 -333.174 -37.2571 -333.174 137.632 GPRESSURE: 907250 -4.41406 99.3496 -37.3625 -49.8719 460.015 -275.779 89.7929 -280.596 113.828 PRESSAVG: 907250 -62.192 101.578 -115.501 101.578 107.721 -194.066 -115.501 -194.066 -34.5991 GPRESSAVG: 907250 -52.0302 99.8839 -124.516 95.908 111.901 -205.182 -108.476 -179.958 -39.8003 ENERGY: 907250 2822.1392 12301.7489 6520.6175 272.7843 -120778.4849 1483.7343 0.0000 0.0000 31574.0838 -65803.3769 307.4637 -65582.9842 -65582.6747 308.3614 160.7385 189.8094 460023.2542 3.6434 6.6903 PRESSURE: 907300 -573.255 113.587 -57.2137 113.587 -232.164 -32.6802 -57.2137 -32.6802 -463.228 GPRESSURE: 907300 -512.691 -18.5628 -75.4861 193.354 -247.971 47.6808 -104.249 51.2575 -446.974 PRESSAVG: 907300 -15.7553 -54.4994 -87.5137 -54.4994 49.9588 71.6037 -87.5137 71.6037 -49.4716 GPRESSAVG: 907300 -17.3789 -63.1718 -87.9286 -48.6333 42.9106 81.4913 -89.5188 70.5917 -44.9107 ENERGY: 907300 2880.7338 12430.1949 6570.9680 255.9279 -120877.3691 1239.6620 0.0000 0.0000 31775.9402 -65723.9422 309.4293 -65507.5396 -65496.6775 308.4811 -422.8825 -402.5454 460387.0272 -5.0894 -6.4596 PRESSURE: 907350 330.206 -354.715 167.254 -354.715 -267.05 236.364 167.254 236.364 88.7541 GPRESSURE: 907350 257.012 -437.277 268.73 -192.457 -106.692 98.6447 295.421 217.749 53.0188 PRESSAVG: 907350 -21.286 20.8383 66.3783 20.8383 100.947 28.7379 66.3783 28.7379 -29.8923 GPRESSAVG: 907350 -23.8732 28.498 73.1941 13.113 106.76 30.6071 62.4905 18.4974 -31.0106 ENERGY: 907350 2906.0111 12344.2591 6509.9289 254.0003 -121242.1071 1668.2778 0.0000 0.0000 31768.9112 -65790.7187 309.3609 -65575.2077 -65561.6333 309.1297 50.6366 67.7796 459387.7857 16.5894 17.2919 PRESSURE: 907400 -348.869 -195.001 141.108 -195.001 -466.779 -204.565 141.108 -204.565 234.861 GPRESSURE: 907400 -342.521 -115.51 43.1771 -207.746 -363.103 -137.972 204.827 -156.113 195.287 PRESSAVG: 907400 -15.7493 -29.1572 -34.9314 -29.1572 -6.01317 -28.2902 -34.9314 -28.2902 6.79203 GPRESSAVG: 907400 -14.5843 -35.5701 -42.068 -34.8931 2.76421 -21.7918 -25.1666 -25.6916 6.18761 ENERGY: 907400 2930.4289 12477.6088 6561.3491 263.9315 -120803.7305 1249.5848 0.0000 0.0000 31585.6143 -65735.2131 307.5760 -65517.7413 -65509.8449 309.1736 -193.5959 -170.1124 458995.9125 -4.9901 -1.8775 PRESSURE: 907450 74.4189 -198.167 -138.756 -198.167 222.858 364.552 -138.756 364.552 646.757 GPRESSURE: 907450 74.4385 -183.828 -25.6495 -185.788 246.276 221.881 -218.686 210.993 700.474 PRESSAVG: 907450 -104.398 -16.5642 -147.525 -16.5642 -62.2489 -45.4631 -147.525 -45.4631 -40.4433 GPRESSAVG: 907450 -104.334 -16.6247 -137.393 -3.55596 -70.4481 -54.1899 -157.4 -44.2745 -31.6673 ENERGY: 907450 2896.5865 12377.5371 6582.9927 247.8759 -120881.6551 1399.8520 0.0000 0.0000 31579.1569 -65797.6539 307.5131 -65577.6773 -65577.9837 307.2812 314.6779 340.3962 459300.5285 -69.0302 -68.8165 PRESSURE: 907500 -135.261 -39.6507 138.541 -39.6507 202.885 98.069 138.541 98.069 65.6802 GPRESSURE: 907500 -141.119 -129.956 153.989 -180.709 309.805 131.507 120.846 141.477 62.1815 PRESSAVG: 907500 -58.0321 -50.9397 -27.4907 -50.9397 32.0807 58.7806 -27.4907 58.7806 -19.579 GPRESSAVG: 907500 -58.6429 -61.0547 -37.2878 -51.5678 41.3016 55.7824 -20.9795 51.117 -31.5421 TIMING: 907500 CPU: 4487.18, 0.0288624/step Wall: 4487.18, 0.0288624/step, 0.757637 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: 907500 2808.1511 12361.1498 6519.0777 254.2389 -120649.8912 1219.0742 0.0000 0.0000 31801.1511 -65687.0485 309.6748 -65472.5587 -65453.5181 307.9263 44.4347 76.9558 459957.7574 -15.1768 -16.2945 PRESSURE: 907550 33.8887 -236.982 -149.61 -236.982 -478.502 -49.6722 -149.61 -49.6722 -798.925 GPRESSURE: 907550 86.2063 -292.208 -84.5455 -241.635 -479.985 -112.925 -212.556 81.0464 -720.159 PRESSAVG: 907550 -25.1994 17.2629 -11.9972 17.2629 35.7561 -93.9685 -11.9972 -93.9685 -76.8174 GPRESSAVG: 907550 -25.6525 24.5338 1.1618 14.9147 28.6771 -90.3313 -24.7242 -90.7506 -71.3202 ENERGY: 907550 2856.1353 12429.2512 6499.5606 270.0342 -120673.1815 1242.0172 0.0000 0.0000 31686.7993 -65689.3837 308.5613 -65463.4828 -65487.8483 308.3197 -414.5131 -371.3125 459818.3272 -22.0869 -22.7652 PRESSURE: 907600 -34.2434 -67.5487 -131.019 -67.5487 237.752 -115.141 -131.019 -115.141 336.29 GPRESSURE: 907600 8.76513 -88.4748 -21.9089 39.3926 209.54 2.24454 -239.718 -99.3353 368.004 PRESSAVG: 907600 -53.1156 -92.3274 -8.64384 -92.3274 -0.765561 -140.964 -8.64384 -140.964 54.9955 GPRESSAVG: 907600 -53.9425 -87.5392 -8.0023 -88.2698 -3.71969 -129.543 -8.16949 -142.969 62.2208 ENERGY: 907600 2797.9015 12511.3936 6510.5774 269.9395 -120555.6691 1182.4753 0.0000 0.0000 31727.6639 -65555.7179 308.9592 -65333.8258 -65340.8709 308.6052 179.9329 195.4364 459199.4794 0.3714 1.5195 PRESSURE: 907650 -55.7639 123.074 376.04 123.074 -110.149 -336.259 376.04 -336.259 -13.5941 GPRESSURE: 907650 27.0625 -59.5872 228.222 158.734 36.7851 -249.074 439.72 -388.955 -166.419 PRESSAVG: 907650 122.093 -46.107 -67.1184 -46.107 -7.40034 -43.0326 -67.1184 -43.0326 73.8178 GPRESSAVG: 907650 120.143 -47.3035 -63.1859 -50.4386 -0.655371 -41.4864 -64.1927 -49.5256 69.0437 ENERGY: 907650 2878.1199 12374.1016 6549.8823 262.9870 -121170.1299 1582.2115 0.0000 0.0000 31838.4099 -65684.4177 310.0377 -65462.0426 -65468.1712 309.2440 -59.8356 -34.1906 458770.1861 62.8368 62.8436 PRESSURE: 907700 -125.797 -129.314 -294.573 -129.314 66.7357 125.108 -294.573 125.108 223.863 GPRESSURE: 907700 -143.939 -165.347 -191.133 -95.7864 62.362 -10.6696 -360.327 -16.9557 313.302 PRESSAVG: 907700 84.0342 -61.6323 8.12103 -61.6323 107.423 -90.3869 8.12103 -90.3869 16.5805 GPRESSAVG: 907700 87.6067 -68.198 3.19223 -68.0627 112.252 -106.1 10.3202 -84.2273 12.9812 ENERGY: 907700 2830.9624 12260.6429 6478.6442 240.7481 -120887.6163 1384.9618 0.0000 0.0000 31847.8774 -65843.7795 310.1299 -65625.6266 -65617.3864 308.6667 54.9340 77.2416 458853.5115 69.3460 70.9466 PRESSURE: 907750 26.702 -530.173 39.6027 -530.173 -257.538 -187.775 39.6027 -187.775 -412.275 GPRESSURE: 907750 -61.6324 -279.03 14.2651 -479.049 -157.442 -167.07 -11.7699 -222.075 -327.644 PRESSAVG: 907750 -107.964 -103.911 86.924 -103.911 1.56384 -81.9634 86.924 -81.9634 -35.5642 GPRESSAVG: 907750 -113.886 -92.2073 84.7519 -88.222 3.92973 -85.3577 84.0609 -84.3346 -33.1271 ENERGY: 907750 2916.0397 12404.1344 6568.4000 262.1799 -120816.2285 1239.4936 0.0000 0.0000 31502.9654 -65923.0155 306.7712 -65697.8760 -65717.0927 307.6743 -214.3704 -182.2395 459043.2928 -47.3213 -47.6944 PRESSURE: 907800 199.729 245.398 92.749 245.398 291.845 42.3496 92.749 42.3496 327.011 GPRESSURE: 907800 346.283 13.4083 39.0668 89.626 279.76 57.349 123.631 52.0092 250.696 PRESSAVG: 907800 203.34 8.84979 -28.4812 8.84979 -16.0226 -44.3375 -28.4812 -44.3375 -20.5727 GPRESSAVG: 907800 214.788 2.98427 -28.201 2.53693 -19.0088 -37.0679 -40.012 -46.1337 -27.1171 ENERGY: 907800 2886.3729 12429.5624 6590.2364 257.7931 -121634.3793 1783.2423 0.0000 0.0000 31753.9415 -65933.2308 309.2151 -65709.0790 -65724.0738 308.1195 272.8614 292.2464 457372.2422 55.5817 56.2206 PRESSURE: 907850 50.1364 -274.787 -61.3001 -274.787 -295.545 -282.065 -61.3001 -282.065 -65.4764 GPRESSURE: 907850 -40.5204 -285.578 -72.3578 -282.142 -211.686 -390.789 6.89371 -277.004 9.85898 PRESSAVG: 907850 13.6857 43.1455 -13.589 43.1455 101.057 73.5349 -13.589 73.5349 -22.2509 GPRESSAVG: 907850 12.1057 43.7042 -24.1599 31.7331 102.423 69.1641 1.27377 86.4801 -24.8759 ENERGY: 907850 2890.2663 12365.5965 6494.9797 256.1091 -121120.9144 1322.9098 0.0000 0.0000 31861.6095 -65929.4436 310.2636 -65707.8749 -65714.6670 309.8927 -103.6283 -80.7825 457810.4399 30.8305 29.8844 PRESSURE: 907900 -10.4979 -354.114 -152.186 -354.114 -200.425 444.628 -152.186 444.628 -29.1058 GPRESSURE: 907900 -60.5045 -349.154 -220.747 -264.695 -93.1285 252.005 -106.028 263.424 20.9732 PRESSAVG: 907900 47.744 105.331 -74.8286 105.331 1.2674 179.834 -74.8286 179.834 -48.7991 GPRESSAVG: 907900 42.0559 117.342 -71.5568 111.344 -0.0599877 175.985 -71.6343 170.245 -41.2615 ENERGY: 907900 2912.6262 12378.3100 6568.8418 269.8162 -121373.8421 1595.9176 0.0000 0.0000 31782.9157 -65865.4146 309.4973 -65643.7027 -65647.1946 308.8596 -80.0096 -44.2199 458110.1305 0.0708 0.2448 PRESSURE: 907950 12.9033 -56.793 -198.02 -56.793 210.191 169.321 -198.02 169.321 -276.03 GPRESSURE: 907950 53.5634 -148.124 -161.916 9.60372 194.96 134.961 -123.106 410.143 -256.624 PRESSAVG: 907950 83.3889 -27.8653 -80.5239 -27.8653 -3.79378 110.53 -80.5239 110.53 -59.872 GPRESSAVG: 907950 77.9783 -34.7463 -80.4347 -32.7208 -7.29821 118.412 -93.999 111.688 -59.139 ENERGY: 907950 2826.2644 12383.4549 6568.9478 253.9438 -120823.8871 1334.6583 0.0000 0.0000 31709.0761 -65747.5419 308.7782 -65529.0342 -65522.1080 309.3061 -17.6451 -2.7002 458719.0874 6.5744 3.8470 PRESSURE: 908000 214.976 165.24 94.646 165.24 132.713 26.888 94.646 26.888 542.171 GPRESSURE: 908000 347.231 175.798 219.707 168.17 172.911 -22.1559 47.7462 137.104 417.788 PRESSAVG: 908000 40.8761 -104.254 -31.3416 -104.254 123.242 127.118 -31.3416 127.118 -2.09107 GPRESSAVG: 908000 50.4957 -107.468 -29.7682 -95.987 125.837 128.438 -24.3423 121.879 -6.75483 TIMING: 908000 CPU: 4501.69, 0.0290024/step Wall: 4501.69, 0.0290024/step, 0.757284 hours remaining, 81845 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 908000 2860.1044 12472.7871 6593.9385 264.1799 -121224.7295 1600.1064 0.0000 0.0000 31723.3417 -65710.2715 308.9172 -65484.9487 -65504.2951 309.2166 296.6201 312.6433 458505.3214 54.0089 56.5259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 908000 WRITING COORDINATES TO DCD FILE AT STEP 908000 WRITING COORDINATES TO RESTART FILE AT STEP 908000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 908000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 908050 -200.279 -143.936 -117.176 -143.936 269.705 -7.77803 -117.176 -7.77803 -100.035 GPRESSURE: 908050 -132.377 72.3957 -3.02077 -203.331 249.941 -34.4161 -22.4501 -240.604 -92.7809 PRESSAVG: 908050 106.427 -130.626 118.194 -130.626 -79.932 18.2586 118.194 18.2586 33.3845 GPRESSAVG: 908050 105.639 -126.045 121.974 -124.643 -85.0928 13.7092 117.972 12.0371 37.0975 ENERGY: 908050 2846.5955 12383.1643 6588.5118 264.1802 -120682.8384 1186.8290 0.0000 0.0000 31650.6676 -65762.8901 308.2095 -65538.3002 -65552.4208 309.6839 -10.2033 8.2612 458807.8254 19.9598 19.2147 PRESSURE: 908100 27.8666 -200.508 -225.288 -200.508 -300.931 67.9081 -225.288 67.9081 -131.533 GPRESSURE: 908100 106.511 -268.134 -217.087 -278.788 -330.965 174.198 -198.126 129.85 -38.3914 PRESSAVG: 908100 -218.525 51.2946 -99.4592 51.2946 16.3253 40.5643 -99.4592 40.5643 23.0202 GPRESSAVG: 908100 -222.953 58.1389 -108.583 45.853 22.4645 38.7035 -90.415 54.2527 24.5433 ENERGY: 908100 2831.7312 12420.4423 6510.2717 285.9592 -121012.3912 1402.3227 0.0000 0.0000 31808.4390 -65753.2252 309.7458 -65532.5495 -65534.1532 309.1984 -134.8657 -87.6151 458768.0047 -59.7264 -58.6485 PRESSURE: 908150 -25.2334 57.7893 -14.3665 57.7893 -401.252 181.247 -14.3665 181.247 -127.627 GPRESSURE: 908150 65.6787 76.8352 16.3785 -197.128 -405.177 85.5471 -83.3661 183.129 -126.003 PRESSAVG: 908150 -140.144 -37.8887 -111.25 -37.8887 -65.4197 -102.358 -111.25 -102.358 0.729337 GPRESSAVG: 908150 -142.369 -37.4055 -113.889 -43.3239 -66.7219 -98.3654 -106.663 -106.347 2.901 ENERGY: 908150 2946.8678 12387.8194 6572.1340 270.3668 -120982.9852 1529.4710 0.0000 0.0000 31561.0062 -65715.3200 307.3364 -65493.3348 -65501.1390 308.2936 -184.7042 -155.1668 458757.1100 -68.2780 -68.7299 PRESSURE: 908200 270.413 -75.6672 -95.6463 -75.6672 229.125 -136.741 -95.6463 -136.741 246.463 GPRESSURE: 908200 126.492 -255.341 -91.4851 -71.6345 351.003 -262.589 -179.821 -50.2687 293.467 PRESSAVG: 908200 211.473 -10.3497 -129.68 -10.3497 298.56 58.9058 -129.68 58.9058 66.2567 GPRESSAVG: 908200 206.346 -27.0648 -124.101 3.7687 298.143 56.562 -140.11 58.2065 67.2141 ENERGY: 908200 2852.0125 12438.5097 6546.6910 282.4537 -120910.2935 1525.2373 0.0000 0.0000 31643.4182 -65621.9710 308.1389 -65402.0514 -65403.0275 308.5327 248.6668 256.9873 458332.2943 192.0966 190.5679 PRESSURE: 908250 36.6293 31.8429 -150.189 31.8429 -139.855 -311.753 -150.189 -311.753 29.5994 GPRESSURE: 908250 109.115 -86.5913 -193.734 44.9879 -140.005 -246.454 -203.568 -268.145 -21.8077 PRESSAVG: 908250 -38.9622 -105.05 -64.525 -105.05 -84.2707 -90.4263 -64.525 -90.4263 42.2794 GPRESSAVG: 908250 -35.6516 -99.6886 -71.6692 -108.46 -82.297 -86.5094 -63.5459 -72.4824 36.0029 ENERGY: 908250 2854.8766 12405.4157 6582.3700 280.9413 -120771.3178 1174.5630 0.0000 0.0000 31913.3373 -65559.8138 310.7673 -65338.0980 -65344.3424 308.9309 -24.5420 -17.5657 458309.1129 -26.9845 -27.3152 PRESSURE: 908300 -80.014 -155.151 120.371 -155.151 -176.161 331.742 120.371 331.742 -318.994 GPRESSURE: 908300 -92.1036 -232.863 1.95658 -94.5227 -204.111 249.995 -30.3431 97.1735 -170.726 PRESSAVG: 908300 -50.8885 -31.4338 -32.8606 -31.4338 -61.4126 87.3934 -32.8606 87.3934 39.4333 GPRESSAVG: 908300 -56.6345 -38.8015 -32.1587 -35.0135 -61.3972 88.7477 -30.7364 70.7389 44.2246 ENERGY: 908300 2872.4070 12393.0664 6582.1689 271.7546 -120583.4568 1216.2208 0.0000 0.0000 31702.6738 -65545.1653 308.7159 -65320.5925 -65337.4086 309.9077 -191.7228 -155.6471 458677.8332 -24.2893 -24.6024 PRESSURE: 908350 -83.4181 112.438 -259.162 112.438 -350.405 146.072 -259.162 146.072 834.802 GPRESSURE: 908350 -35.9508 88.302 -117.047 21.7076 -155.981 228.294 -292.348 169.625 665.352 PRESSAVG: 908350 65.8778 -112.799 -92.8672 -112.799 -39.5815 38.0823 -92.8672 38.0823 73.2593 GPRESSAVG: 908350 81.712 -90.187 -85.6047 -119.605 -38.0775 31.9848 -95.227 34.2386 59.6823 ENERGY: 908350 2861.1740 12342.4656 6543.3252 273.1744 -120876.4997 1357.5369 0.0000 0.0000 31804.5482 -65694.2754 309.7079 -65474.9578 -65471.0049 309.5022 133.6594 157.8067 458112.9915 33.1852 34.4389 LDB: TIME 4519.97 LOAD: AVG 2.66149 MAX 2.80383 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809969 LDB: TIME 4519.98 LOAD: AVG 2.66149 MAX 2.71404 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.809969 PRESSURE: 908400 -12.6622 189.345 -64.0271 189.345 -254.183 188.665 -64.0271 188.665 419.041 GPRESSURE: 908400 12.8012 254.512 -46.0098 141.282 -301.077 164.237 -46.8235 227.645 489.839 PRESSAVG: 908400 83.7141 59.5903 -72.9467 59.5903 4.7927 170.246 -72.9467 170.246 61.4781 GPRESSAVG: 908400 78.5549 49.9015 -76.5939 63.7055 2.26012 168.901 -71.3041 190.698 66.3042 ENERGY: 908400 2896.7412 12497.6890 6597.9297 260.5140 -120948.5326 1417.0537 0.0000 0.0000 31616.2326 -65662.3724 307.8741 -65442.0968 -65442.6593 309.3408 50.7320 67.1877 458411.7633 49.9950 49.0397 PRESSURE: 908450 -344.526 -39.1336 34.3063 -39.1336 -223.525 -137.447 34.3063 -137.447 -218.741 GPRESSURE: 908450 -228.852 -78.5152 15.9036 -97.34 -130.775 -192.528 103.196 -38.4005 -312.336 PRESSAVG: 908450 -77.791 12.166 0.397434 12.166 -109.04 36.6335 0.397434 36.6335 -50.6226 GPRESSAVG: 908450 -80.617 -1.55022 8.94751 14.6529 -106.724 40.5824 -2.67381 30.8864 -52.8067 ENERGY: 908450 2881.6229 12313.1301 6553.0748 283.3447 -120520.8647 1101.5148 0.0000 0.0000 31748.6819 -65639.4955 309.1639 -65419.6798 -65420.5809 308.2456 -262.2640 -223.9880 459614.4910 -79.1512 -80.0493 PRESSURE: 908500 -617.077 163.509 -132.634 163.509 22.1069 -199.385 -132.634 -199.385 -449.982 GPRESSURE: 908500 -421.562 129.989 -208.752 196.025 -30.9595 -232.076 -139.541 -212.146 -567.198 PRESSAVG: 908500 -101.311 -179.604 -139.233 -179.604 -131.394 -84.5583 -139.233 -84.5583 -61.5796 GPRESSAVG: 908500 -97.0884 -175.056 -135.074 -186.093 -129.118 -81.8945 -142.731 -79.5728 -66.4696 TIMING: 908500 CPU: 4516.14, 0.0289036/step Wall: 4516.14, 0.0289036/step, 0.750691 hours remaining, 81658 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 908500 2891.5713 12249.5699 6615.2568 281.0805 -120529.4813 1144.3875 0.0000 0.0000 31553.9613 -65793.6540 307.2678 -65576.1164 -65569.8565 307.2602 -348.3173 -339.9064 459305.9237 -98.0949 -97.5588 PRESSURE: 908550 596.88 -187.697 279.545 -187.697 317.876 248.302 279.545 248.302 60.7087 GPRESSURE: 908550 500.037 -76.3633 293.139 -239.998 410.026 247.578 83.1276 135.894 86.7004 PRESSAVG: 908550 -4.46434 -90.8574 -103.439 -90.8574 96.5231 -70.905 -103.439 -70.905 7.13719 GPRESSAVG: 908550 -7.79529 -84.1991 -100.953 -83.3758 90.3743 -70.6018 -102.593 -79.8116 17.6898 ENERGY: 908550 2849.8040 12436.5969 6570.5784 263.3990 -120986.4346 1593.8173 0.0000 0.0000 31482.2662 -65789.9728 306.5696 -65568.3328 -65576.5670 307.8168 325.1550 332.2547 458180.1750 33.0653 33.4230 PRESSURE: 908600 309.115 -481.465 117.389 -481.465 130.438 90.7631 117.389 90.7631 -106.955 GPRESSURE: 908600 308.095 -418.378 171.437 -458.959 137.613 61.8857 174.402 155.02 -96.5733 PRESSAVG: 908600 68.9712 -59.6444 139.742 -59.6444 210.363 -28.7332 139.742 -28.7332 119.038 GPRESSAVG: 908600 69.3568 -51.9034 133.313 -63.968 217.021 -41.3187 143.342 -25.3845 111.101 ENERGY: 908600 2871.5475 12381.3017 6592.6604 269.9555 -120909.4722 1287.4896 0.0000 0.0000 31841.1245 -65665.3930 310.0641 -65449.0851 -65434.9636 309.0850 110.8660 116.3782 458485.0866 132.7906 132.4929 PRESSURE: 908650 -466.148 -61.6503 167.775 -61.6503 -89.3725 64.523 167.775 64.523 277.746 GPRESSURE: 908650 -421.859 -77.0937 45.2631 21.1109 2.89836 -16.7958 287.79 4.21112 256.547 PRESSAVG: 908650 -93.6625 10.2847 -131.417 10.2847 -9.33639 -101.447 -131.417 -101.447 34.1151 GPRESSAVG: 908650 -101.569 22.2342 -132.987 3.98253 -6.17105 -106.869 -124.545 -101.175 31.9434 ENERGY: 908650 2815.3723 12288.3239 6521.6816 272.0541 -120775.2903 1539.2952 0.0000 0.0000 31655.0529 -65683.5104 308.2522 -65460.8943 -65471.0815 309.3879 -92.5915 -54.1377 458527.8646 -22.9613 -25.2656 PRESSURE: 908700 -426.943 -20.4809 -34.3691 -20.4809 -236.74 44.0461 -34.3691 44.0461 273.88 GPRESSURE: 908700 -402.254 119.613 0.363782 70.1947 -155.407 38.0937 57.2887 -39.1942 238.365 PRESSAVG: 908700 24.6584 -10.3249 55.4485 -10.3249 -68.4535 -26.4504 55.4485 -26.4504 -21.8538 GPRESSAVG: 908700 16.4671 -6.95594 63.0361 -8.09482 -66.0453 -24.313 55.7271 -11.5623 -21.1532 ENERGY: 908700 2852.5987 12343.9825 6543.3139 254.3647 -120679.7332 1276.8328 0.0000 0.0000 31832.7050 -65575.9356 309.9821 -65356.1988 -65355.7814 309.2691 -129.9342 -106.4322 458913.9232 -21.8830 -23.5771 PRESSURE: 908750 320.731 -196.45 -336.995 -196.45 124.955 77.6253 -336.995 77.6253 -35.29 GPRESSURE: 908750 275.27 -120.215 -205.296 -138.475 112.03 160.032 -408.514 156.71 30.4844 PRESSAVG: 908750 -24.0593 -33.2831 -65.2175 -33.2831 -60.8113 9.13117 -65.2175 9.13117 -12.7713 GPRESSAVG: 908750 -16.1707 -33.3315 -68.8887 -32.9807 -75.4813 11.0706 -60.9591 3.81172 -9.45511 ENERGY: 908750 2881.7997 12381.4996 6477.0460 285.7661 -120950.7426 1445.5217 0.0000 0.0000 31965.2607 -65513.8488 311.2729 -65291.5579 -65301.1833 309.6113 136.7987 139.2615 459037.2126 -32.5473 -33.7024 PRESSURE: 908800 222.228 -282.793 339.472 -282.793 -275.118 271.793 339.472 271.793 -240.276 GPRESSURE: 908800 219.345 -491.659 266.394 -181.318 -109.547 196.519 451.029 198.044 -267.499 PRESSAVG: 908800 -248.882 24.3367 60.2855 24.3367 -208.918 -2.72836 60.2855 -2.72836 -7.61016 GPRESSAVG: 908800 -254.482 31.3249 66.9935 24.0703 -199.21 -1.41961 56.8567 -3.73201 -10.3508 ENERGY: 908800 2795.8965 12361.3976 6584.0807 274.7677 -120626.8902 1318.5395 0.0000 0.0000 31829.0436 -65463.1647 309.9465 -65246.7491 -65236.3594 309.5182 -97.7221 -52.5670 460293.8197 -155.1367 -154.6807 PRESSURE: 908850 -288.799 29.1949 -239.825 29.1949 -75.2674 -18.1452 -239.825 -18.1452 -142.643 GPRESSURE: 908850 -145.954 10.5437 -482.648 34.1191 -178.441 24.7466 -104.81 -85.4804 -91.8273 PRESSAVG: 908850 24.0323 -34.6507 -7.42519 -34.6507 80.7045 86.368 -7.42519 86.368 31.6986 GPRESSAVG: 908850 36.1133 -40.2495 -12.1305 -32.9394 71.6207 90.8338 -14.2859 84.8194 26.6881 ENERGY: 908850 2881.5696 12306.9340 6516.3027 265.5467 -120789.8304 1342.0150 0.0000 0.0000 31911.6352 -65565.8272 310.7507 -65348.6813 -65339.1477 309.6026 -168.9032 -138.7408 460018.5738 45.4785 44.8073 PRESSURE: 908900 7.24099 45.7115 128.278 45.7115 -132.718 147.825 128.278 147.825 -571.317 GPRESSURE: 908900 -9.78282 -4.12379 110.883 7.49278 -142.223 156.635 239.431 123.425 -442.952 PRESSAVG: 908900 202.133 -50.6379 -87.846 -50.6379 237.649 1.71556 -87.846 1.71556 -9.54694 GPRESSAVG: 908900 187.845 -47.8731 -87.764 -52.7741 233.395 10.2766 -90.5922 -1.64084 3.38524 ENERGY: 908900 2799.1286 12541.8858 6590.8459 278.0176 -120863.8882 1529.7138 0.0000 0.0000 31628.7465 -65495.5499 307.9960 -65273.4961 -65283.7677 309.9679 -232.2647 -198.3193 459926.8681 143.4115 141.5417 PRESSURE: 908950 296.565 113.436 45.2137 113.436 -89.6318 22.2026 45.2137 22.2026 113.164 GPRESSURE: 908950 336.419 -18.0889 115.743 -39.6317 -40.0566 -44.8041 74.0672 117.949 122.978 PRESSAVG: 908950 219.412 35.9801 -19.2696 35.9801 -46.9463 222.331 -19.2696 222.331 -6.67174 GPRESSAVG: 908950 224.522 39.1627 -13.604 49.3008 -41.0116 211.612 -10.0297 223.08 -13.3086 ENERGY: 908950 2802.2397 12400.4253 6578.3834 267.5583 -121062.5454 1517.6091 0.0000 0.0000 31914.5510 -65581.7786 310.7791 -65365.1175 -65352.1086 309.2201 106.6993 139.7799 460130.9017 55.2646 56.7341 WRITING COORDINATES TO DCD FILE AT STEP 909000 WRITING COORDINATES TO RESTART FILE AT STEP 909000 FINISHED WRITING RESTART COORDINATES PRESSURE: 909000 -105.497 152.924 -178.786 152.924 -310.222 -30.2427 -178.786 -30.2427 -135.706 GPRESSURE: 909000 57.152 107.245 -202.78 130.146 -279.845 10.1148 -115.817 37.3436 -218.547 PRESSAVG: 909000 167.22 102.878 33.4411 102.878 -30.523 -47.4824 33.4411 -47.4824 13.2688 GPRESSAVG: 909000 169.559 93.1196 28.7914 97.7915 -33.4702 -46.5333 31.7645 -43.8753 12.4543 TIMING: 909000 CPU: 4530.51, 0.0287427/step Wall: 4530.51, 0.0287427/step, 0.742519 hours remaining, 81837 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 909000 2801.2423 12381.1985 6587.2299 283.2113 -120567.7412 1324.0619 0.0000 0.0000 31548.4680 -65642.3294 307.2143 -65424.7320 -65415.5185 308.6407 -183.8083 -147.0799 460588.8201 49.9886 49.5144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 909000 WRITING VELOCITIES TO RESTART FILE AT STEP 909000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 909050 27.8853 -15.2449 52.3009 -15.2449 -71.6722 102.318 52.3009 102.318 -212.758 GPRESSURE: 909050 97.908 166.988 60.0533 27.6466 -32.7185 231.186 29.4899 -132.792 -248.21 PRESSAVG: 909050 -52.2634 77.8564 -24.3437 77.8564 -148.325 89.546 -24.3437 89.546 61.143 GPRESSAVG: 909050 -46.9018 96.109 -26.0878 83.3441 -154.062 91.811 -18.4803 86.3069 60.5986 ENERGY: 909050 2834.3952 12409.0791 6556.8314 280.7850 -120826.9410 1373.3738 0.0000 0.0000 31732.9791 -65639.4972 309.0110 -65419.2419 -65419.7694 308.1147 -85.5149 -61.0070 460300.9803 -46.4818 -46.7884 PRESSURE: 909100 473.897 -126.069 -175.118 -126.069 -508.634 -71.272 -175.118 -71.272 -312.797 GPRESSURE: 909100 354.55 -139.362 -255.074 -221.257 -344.592 -142.845 -80.6542 -140.813 -270.292 PRESSAVG: 909100 98.497 -64.45 64.9954 -64.45 -115.104 130.239 64.9954 130.239 31.3571 GPRESSAVG: 909100 89.1239 -69.0095 64.4892 -60.1723 -105.178 133.244 60.3594 134.986 39.4669 ENERGY: 909100 2853.8903 12450.6317 6538.7615 261.0520 -120837.7466 1340.9788 0.0000 0.0000 31787.3174 -65605.1150 309.5401 -65389.6018 -65371.4133 308.9535 -115.8445 -86.7778 459524.2505 4.9166 7.8044 PRESSURE: 909150 -142.362 -67.4764 -176.485 -67.4764 448.271 -56.5468 -176.485 -56.5468 427.178 GPRESSURE: 909150 11.1865 -67.2683 -298.848 -16.2182 385.897 -20.5099 -43.1001 -32.0139 385.149 PRESSAVG: 909150 20.7299 -8.95296 26.2964 -8.95296 -55.7514 58.2739 26.2964 58.2739 111.587 GPRESSAVG: 909150 26.2931 -18.1519 17.8475 -10.3467 -53.7978 58.1549 26.4353 54.2194 104.761 ENERGY: 909150 2860.4569 12264.5407 6572.6977 280.6148 -121109.8607 1620.0749 0.0000 0.0000 31895.2651 -65616.2105 310.5913 -65395.9899 -65396.8379 309.5628 244.3623 260.7443 459460.8940 25.5217 25.7521 PRESSURE: 909200 -156.035 34.6252 284.038 34.6252 300.443 -0.233384 284.038 -0.233384 -217.193 GPRESSURE: 909200 -91.9328 63.9533 100.765 41.5483 405.102 22.439 -6.26404 -73.8261 -257.856 PRESSAVG: 909200 -65.2283 20.6543 -18.9837 20.6543 31.1405 12.7985 -18.9837 12.7985 -33.5609 GPRESSAVG: 909200 -59.0888 43.7381 -17.0906 17.1713 22.913 13.3914 -26.0768 21.0954 -35.4282 ENERGY: 909200 2855.1384 12417.1361 6547.5444 272.8979 -120791.7978 1290.8015 0.0000 0.0000 31823.3916 -65584.8879 309.8914 -65362.8384 -65370.5123 309.7677 -24.2618 18.4375 459997.2580 -22.5496 -23.8680 PRESSURE: 909250 -98.7567 208.868 -320.996 208.868 -209.201 204.387 -320.996 204.387 -475.287 GPRESSURE: 909250 -155.222 127.785 -275.556 179.151 -83.7374 73.8382 -199.186 77.9931 -465.406 PRESSAVG: 909250 112.153 13.2245 29.9943 13.2245 -88.1477 -66.7351 29.9943 -66.7351 -92.2635 GPRESSAVG: 909250 108.908 -3.75212 24.3832 10.0441 -80.6451 -76.455 23.0876 -72.5367 -91.346 ENERGY: 909250 2833.5950 12437.4270 6499.7444 274.1422 -120716.3482 1462.3913 0.0000 0.0000 31628.5940 -65580.4544 307.9945 -65358.4710 -65364.4496 309.0278 -261.0816 -234.7885 460121.3151 -22.7527 -21.0277 PRESSURE: 909300 -27.2062 -122.874 121.843 -122.874 103.135 49.8655 121.843 49.8655 -214.758 GPRESSURE: 909300 -46.2575 -110.706 120.276 -110.484 102.777 33.53 126.491 -94.7864 -138.663 PRESSAVG: 909300 51.8691 -62.7129 1.13585 -62.7129 9.70441 -9.00786 1.13585 -9.00786 52.3083 GPRESSAVG: 909300 45.9932 -49.7534 8.43577 -69.8158 8.70778 -8.35595 11.5445 -10.6588 54.3908 ENERGY: 909300 2868.0260 12469.1764 6505.9999 266.3923 -120632.8042 1333.0719 0.0000 0.0000 31594.6247 -65595.5129 307.6637 -65375.9386 -65371.2883 308.4849 -46.2766 -27.3811 459908.6692 37.9606 36.3639 PRESSURE: 909350 68.9354 -35.1868 124.689 -35.1868 302.67 -50.7951 124.689 -50.7951 -6.16864 GPRESSURE: 909350 108.914 -4.71701 -91.6819 -140.839 397.566 -133.819 63.9622 -72.6651 -107.763 PRESSAVG: 909350 -141.675 11.6802 16.9613 11.6802 69.941 -15.788 16.9613 -15.788 -39.7342 GPRESSAVG: 909350 -137.612 8.51657 17.5056 14.1734 76.8626 -23.2848 12.0959 -15.15 -48.3703 ENERGY: 909350 2846.4939 12473.7757 6525.0806 262.5649 -120916.0446 1305.0583 0.0000 0.0000 31870.4206 -65632.6506 310.3494 -65409.7308 -65418.3966 309.3533 121.8123 132.9059 459457.2412 -37.1559 -36.3731 PRESSURE: 909400 -325.716 -145.168 -170.916 -145.168 -477.227 252.191 -170.916 252.191 -310.307 GPRESSURE: 909400 -416.609 -13.7395 -31.854 9.93601 -394.329 240.394 -194.379 119.473 -214.196 PRESSAVG: 909400 -17.0906 -51.822 -1.35571 -51.822 -268.874 50.8883 -1.35571 50.8883 22.32 GPRESSAVG: 909400 -17.0617 -51.871 -1.2783 -47.7582 -271.596 55.3542 11.4508 43.6567 24.533 ENERGY: 909400 2876.4408 12382.9174 6545.0881 263.0998 -120809.3864 1265.5467 0.0000 0.0000 31943.6625 -65532.6312 311.0626 -65317.7357 -65298.8934 309.5730 -371.0834 -341.7111 459443.4912 -87.8817 -88.0414 PRESSURE: 909450 55.5703 154.868 -205.474 154.868 5.97699 -216.569 -205.474 -216.569 51.8125 GPRESSURE: 909450 61.5116 44.4892 -132.292 13.5063 58.9206 -146.818 -43.6124 -83.5701 32.2288 PRESSAVG: 909450 6.36257 19.8747 -51.0416 19.8747 -20.187 16.8832 -51.0416 16.8832 -11.6781 GPRESSAVG: 909450 -3.95187 9.32258 -50.0811 19.794 -17.4774 30.8185 -55.8834 3.15851 -5.08198 ENERGY: 909450 2863.6441 12375.2890 6535.5391 256.2807 -120760.5758 1363.7496 0.0000 0.0000 31797.2950 -65568.7783 309.6373 -65351.0048 -65343.4337 309.4376 37.7866 50.8870 459643.5755 -8.5008 -8.8371 PRESSURE: 909500 -375.574 26.1104 -150.233 26.1104 -141.778 158.681 -150.233 158.681 -214.383 GPRESSURE: 909500 -317.968 126.76 -48.161 -42.5548 -105.374 223.437 -229.188 140.454 -249.538 PRESSAVG: 909500 -94.1677 -71.3216 53.6578 -71.3216 -131.988 -52.7035 53.6578 -52.7035 70.2823 GPRESSAVG: 909500 -82.7088 -63.6734 52.3732 -68.2906 -135.093 -63.5351 48.4965 -41.3668 58.8315 TIMING: 909500 CPU: 4544.88, 0.0287508/step Wall: 4544.88, 0.0287508/step, 0.738736 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: 909500 2949.4599 12326.5892 6498.3024 275.2475 -120665.5961 1247.1649 0.0000 0.0000 31942.6858 -65426.1464 311.0531 -65205.5205 -65207.7041 310.1379 -243.9113 -224.2934 459313.5119 -51.9579 -52.9900 PRESSURE: 909550 381.544 -211.392 259.583 -211.392 6.75326 64.1189 259.583 64.1189 -345.031 GPRESSURE: 909550 318.389 -181.967 209.651 -280.76 61.6918 112.354 217.346 -75.261 -208.043 PRESSAVG: 909550 15.9041 35.2567 -117.91 35.2567 -4.19294 35.3759 -117.91 35.3759 -116.42 GPRESSAVG: 909550 13.0783 30.1627 -116.132 32.1978 -4.12849 35.5008 -113.248 28.3559 -110.707 ENERGY: 909550 2902.9179 12382.1603 6546.6896 251.4783 -120837.1247 1460.1668 0.0000 0.0000 31919.3474 -65374.3644 310.8258 -65152.0516 -65159.7951 310.3398 14.4220 57.3460 459287.1724 -34.9028 -33.9191 PRESSURE: 909600 226.975 -85.1651 -129.593 -85.1651 36.3308 -64.4037 -129.593 -64.4037 66.0629 GPRESSURE: 909600 211.417 -96.366 -181.578 -103.463 123.658 22.8601 -118.326 33.5759 74.0194 PRESSAVG: 909600 -51.2867 -111.171 23.7471 -111.171 -105.131 38.5778 23.7471 38.5778 82.5122 GPRESSAVG: 909600 -58.546 -110.185 14.4916 -113.61 -107.724 34.9145 35.1612 50.8896 83.0805 ENERGY: 909600 2879.2923 12509.0114 6519.5962 274.0502 -120938.6928 1493.1874 0.0000 0.0000 31834.0077 -65429.5476 309.9948 -65207.4594 -65211.1323 310.0090 109.7894 136.3649 459953.5511 -24.6351 -27.7298 PRESSURE: 909650 541.615 100.154 173.64 100.154 97.4009 -162.431 173.64 -162.431 -191.602 GPRESSURE: 909650 527.388 152.435 79.3339 161.707 157.838 -153.16 53.6744 -47.5209 -195.94 PRESSAVG: 909650 97.8363 -102.165 -117.929 -102.165 37.1761 17.7932 -117.929 17.7932 50.0038 GPRESSAVG: 909650 94.1519 -102.518 -111.851 -93.7989 44.9391 34.5074 -117.826 4.88069 38.549 ENERGY: 909650 2873.6331 12392.1313 6576.5631 292.2594 -121195.3979 1523.5011 0.0000 0.0000 32213.8872 -65323.4227 313.6940 -65108.5665 -65083.9742 310.5458 149.1377 163.0954 459175.9976 61.6720 59.2134 PRESSURE: 909700 -112.495 8.70081 -59.2312 8.70081 -104.583 351.427 -59.2312 351.427 679.022 GPRESSURE: 909700 80.4596 -64.131 -90.962 -84.194 -112.172 129.842 -55.259 270.613 654.344 PRESSAVG: 909700 110.304 -100.903 -81.6715 -100.903 103.783 -44.1657 -81.6715 -44.1657 -55.7198 GPRESSAVG: 909700 117.221 -85.7536 -90.8005 -116.887 90.917 -60.7892 -77.3866 -39.4958 -49.0736 ENERGY: 909700 2910.0007 12472.8142 6518.5312 252.0266 -120904.7572 1482.9096 0.0000 0.0000 31868.4106 -65400.0644 310.3298 -65179.5511 -65168.2206 310.8075 153.9814 207.5440 458906.4008 52.7890 53.0216 PRESSURE: 909750 374.089 -393.584 -42.8397 -393.584 97.4998 -95.177 -42.8397 -95.177 383.156 GPRESSURE: 909750 397.048 -252.835 49.2473 -368.311 249.277 -63.667 126.014 38.852 255.408 PRESSAVG: 909750 228.96 -41.4976 -97.3955 -41.4976 39.0568 71.1308 -97.3955 71.1308 118.625 GPRESSAVG: 909750 231.422 -44.402 -77.3875 -30.4922 41.404 72.7319 -100.31 80.4575 109.949 ENERGY: 909750 2826.1464 12566.3873 6500.0080 262.7132 -121112.2806 1675.9724 0.0000 0.0000 31899.1187 -65381.9346 310.6288 -65158.0980 -65161.2569 310.9527 284.9149 300.5777 459492.4091 128.8809 127.5916 PRESSURE: 909800 265.123 -137.298 -291.69 -137.298 -474.938 -222.638 -291.69 -222.638 -207.11 GPRESSURE: 909800 157.464 -142.424 -337.533 -36.2407 -324.175 -244.759 -187.779 -237.428 -169.639 PRESSAVG: 909800 -48.4692 -84.5853 33.7015 -84.5853 -259.189 -7.85806 33.7015 -7.85806 11.3582 GPRESSAVG: 909800 -56.8816 -79.9996 34.1593 -76.2993 -257.224 12.6958 37.4605 -23.2185 14.4178 ENERGY: 909800 2897.5839 12471.6995 6511.8837 255.9394 -120839.6207 1319.9246 0.0000 0.0000 32086.5140 -65296.0756 312.4537 -65075.8741 -65066.7926 310.7818 -138.9746 -112.1164 459816.7881 -98.7667 -99.8959 PRESSURE: 909850 -177.02 71.7818 273.45 71.7818 -466.359 94.1067 273.45 94.1067 -154.847 GPRESSURE: 909850 -64.1413 103.757 169.491 108.752 -430.922 -103.527 267.349 22.8099 -187.033 PRESSAVG: 909850 141.748 89.1375 95.7009 89.1375 32.8625 54.7138 95.7009 54.7138 15.013 GPRESSAVG: 909850 144.002 83.5102 88.6219 84.4145 31.7511 42.9276 97.7032 55.9545 19.2462 ENERGY: 909850 2895.4873 12575.1998 6530.3473 260.6594 -121190.7233 1646.9251 0.0000 0.0000 31968.0747 -65314.0298 311.3003 -65087.2524 -65103.2065 310.8841 -266.0751 -227.3655 459987.9343 63.2079 64.9997 PRESSURE: 909900 -73.9394 123.416 72.7171 123.416 -533.75 -126.422 72.7171 -126.422 -61.2683 GPRESSURE: 909900 -64.9737 199.661 157.277 -3.10902 -477.706 -16.6648 -87.5236 -214.468 -76.3023 PRESSAVG: 909900 138.533 -83.0645 68.002 -83.0645 -19.4385 90.7191 68.002 90.7191 -12.4718 GPRESSAVG: 909900 132.325 -77.7082 60.3573 -94.3023 -19.9758 93.7499 61.3782 89.1118 -8.80376 ENERGY: 909900 2895.3975 12534.4826 6519.2967 263.3284 -120734.2619 1425.1779 0.0000 0.0000 31785.1533 -65311.4255 309.5191 -65090.8514 -65086.2829 310.7028 -222.9858 -206.3275 460098.2704 35.5410 34.5150 PRESSURE: 909950 425.07 200.605 -215.641 200.605 213.122 -156.569 -215.641 -156.569 560.844 GPRESSURE: 909950 514.661 102.722 -168.152 336.745 214.689 -104.227 -137.089 -165.26 521.359 PRESSAVG: 909950 -2.63971 -13.7498 47.8205 -13.7498 8.35682 -45.1035 47.8205 -45.1035 50.631 GPRESSAVG: 909950 2.05929 -10.1198 54.7799 -4.73059 6.993 -60.9349 53.4709 -34.9484 47.93 ENERGY: 909950 2837.5144 12542.2371 6520.7468 250.5729 -120756.6791 1406.1437 0.0000 0.0000 32019.6827 -65179.7815 311.8029 -64955.1065 -64967.7113 310.9600 399.6784 416.9031 460406.2492 18.7827 18.9941 WRITING COORDINATES TO DCD FILE AT STEP 910000 WRITING COORDINATES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 910000 188.065 331.278 -64.8464 331.278 432.344 86.2351 -64.8464 86.2351 140.921 GPRESSURE: 910000 244.47 279.816 -47.7911 329.007 423.766 33.9727 35.4707 -140.422 226.132 PRESSAVG: 910000 2.31527 -31.0579 -27.2862 -31.0579 135.684 -51.0451 -27.2862 -51.0451 -47.4168 GPRESSAVG: 910000 -2.5437 -35.1833 -33.1785 -35.3416 141.816 -37.3273 -25.0701 -70.0485 -45.0572 TIMING: 910000 CPU: 4559.33, 0.0288887/step Wall: 4559.33, 0.0288887/step, 0.738268 hours remaining, 81803 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910000 2897.6234 12522.7690 6450.9335 287.6665 -121010.5891 1664.5031 0.0000 0.0000 31819.3276 -65367.7660 309.8518 -65144.1098 -65149.6435 311.3362 253.7766 298.1227 459313.4176 30.1942 31.4052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 910000 PRESSURE: 910050 384.716 83.3325 -427.655 83.3325 -60.001 -72.6803 -427.655 -72.6803 -119.109 GPRESSURE: 910050 530.81 99.9443 -297.58 184.526 -165.031 -142.862 -483.272 -43.2589 -65.0873 PRESSAVG: 910050 289.404 -60.8995 27.0497 -60.8995 -34.7929 38.816 27.0497 38.816 85.9433 GPRESSAVG: 910050 290.65 -67.1972 22.0221 -66.2708 -33.2374 32.8213 17.0149 32.4784 82.5622 ENERGY: 910050 2847.0288 12333.2053 6555.5877 268.8323 -120822.1683 1354.7563 0.0000 0.0000 32031.6288 -65431.1291 311.9192 -65216.4621 -65190.0383 310.3323 68.5353 100.2305 459826.6156 113.5182 113.3250 PRESSURE: 910100 14.7876 -36.6652 -358.258 -36.6652 187.617 -97.9192 -358.258 -97.9192 -285.243 GPRESSURE: 910100 -55.2269 21.8508 -244.485 -163.465 238.973 -19.4238 -206.485 -21.6849 -198.876 PRESSAVG: 910100 42.6754 -61.5861 -26.6114 -61.5861 189.861 53.3457 -26.6114 53.3457 71.2914 GPRESSAVG: 910100 35.5368 -56.5585 -29.018 -47.7869 194.24 58.9523 -20.8323 65.2125 71.5452 ENERGY: 910100 2895.7285 12514.4068 6536.4897 279.0990 -120960.5724 1484.2734 0.0000 0.0000 31674.2670 -65576.3081 308.4393 -65356.6168 -65349.6407 309.5296 -27.6130 -5.0434 460204.7275 101.2761 100.4406 PRESSURE: 910150 445.702 -187.017 114.085 -187.017 -3.10562 34.7088 114.085 34.7088 -369.211 GPRESSURE: 910150 328.397 -92.1205 75.5889 -270.849 -4.78494 4.92715 151.895 -99.849 -167.815 PRESSAVG: 910150 113.71 -3.69349 14.7613 -3.69349 24.5243 132.217 14.7613 132.217 -38.4951 GPRESSAVG: 910150 116.195 -11.477 13.7613 -5.91401 14.8276 133.664 25.2666 139.592 -31.5177 ENERGY: 910150 2866.9062 12407.0589 6493.0723 267.7137 -121023.6075 1563.6133 0.0000 0.0000 31886.0076 -65539.2354 310.5012 -65319.0885 -65316.3267 309.8421 24.4617 51.9321 459645.4527 33.2465 33.1681 PRESSURE: 910200 -309.751 -279.045 175.251 -279.045 190.335 85.0679 175.251 85.0679 -163.033 GPRESSURE: 910200 -235.508 -242.531 131.089 -267.04 149.876 136.868 -56.6721 77.2149 -149.217 PRESSAVG: 910200 -61.2605 -13.6621 28.7062 -13.6621 112.23 90.5325 28.7062 90.5325 9.34059 GPRESSAVG: 910200 -58.2513 -3.64916 34.7885 -16.0143 116.413 91.01 14.2367 82.4967 4.31867 ENERGY: 910200 2894.6460 12483.0086 6571.7581 277.4296 -120929.3515 1311.5712 0.0000 0.0000 31736.0116 -65654.9264 309.0405 -65432.3589 -65438.2265 309.8575 -94.1499 -78.2829 459418.9497 20.1035 20.8269 PRESSURE: 910250 -77.4299 276.052 121.19 276.052 58.3894 171.517 121.19 171.517 -212.963 GPRESSURE: 910250 60.4842 8.99846 181.726 232.941 76.8522 175.983 179.968 237.899 -266.913 PRESSAVG: 910250 -45.3073 63.479 -39.8556 63.479 -117.703 65.6613 -39.8556 65.6613 15.6558 GPRESSAVG: 910250 -47.4321 71.0578 -42.9574 56.3767 -114.702 58.6248 -34.4959 68.2864 16.3348 ENERGY: 910250 2952.8807 12401.5178 6530.3858 255.5518 -121152.1012 1543.4175 0.0000 0.0000 31866.7956 -65601.5521 310.3141 -65379.6412 -65382.4613 310.3671 -77.3345 -43.1921 458791.4038 -49.1182 -48.5997 PRESSURE: 910300 -344.468 103.101 -234.275 103.101 -447.64 -160.5 -234.275 -160.5 -477.483 GPRESSURE: 910300 -326.732 110.536 -247.06 177.015 -489.764 -254.736 -120.696 -76.179 -389.211 PRESSAVG: 910300 156.945 12.923 18.0156 12.923 -1.74358 -23.346 18.0156 -23.346 -67.4284 GPRESSAVG: 910300 164.575 0.918007 17.9185 22.6319 -9.18283 -13.9888 25.562 -31.6781 -72.1129 ENERGY: 910300 2915.5990 12414.6995 6517.5034 262.6858 -120783.4738 1121.3789 0.0000 0.0000 31919.7948 -65631.8125 310.8302 -65409.6194 -65412.3832 310.7383 -423.1971 -401.9023 459342.8256 29.2576 27.7599 PRESSURE: 910350 86.6098 -237.769 -257.847 -237.769 305.384 -103.275 -257.847 -103.275 269.778 GPRESSURE: 910350 61.3479 -341.452 -347.694 -119.896 308.836 -284.519 -472.54 -53.5656 414.962 PRESSAVG: 910350 -38.8929 -74.3966 -95.398 -74.3966 79.2708 -11.9346 -95.398 -11.9346 -1.54952 GPRESSAVG: 910350 -50.3005 -66.8639 -103.693 -69.428 77.0552 -12.7227 -105.835 -6.39787 7.1285 ENERGY: 910350 2896.2379 12448.0492 6516.3234 276.6640 -120762.2888 1449.9863 0.0000 0.0000 31613.0003 -65562.0276 307.8427 -65334.7156 -65354.8065 309.8017 220.5905 261.7152 458418.3326 12.9428 11.2944 PRESSURE: 910400 261.438 -71.4769 193.489 -71.4769 -254.623 -5.84018 193.489 -5.84018 251.275 GPRESSURE: 910400 423.949 -109.011 135.153 -109.178 -311.431 -142.154 155.01 70.8508 220.657 PRESSAVG: 910400 167.414 -82.1782 -139.562 -82.1782 -53.6039 -70.2117 -139.562 -70.2117 100.866 GPRESSAVG: 910400 173.929 -94.7711 -123.268 -78.8111 -48.7264 -60.9127 -147.896 -68.0524 97.9987 ENERGY: 910400 2858.5058 12475.5404 6518.6778 256.9883 -121014.9358 1447.3046 0.0000 0.0000 31980.9687 -65476.9503 311.4259 -65261.1805 -65236.3632 309.8175 86.0302 111.0583 458799.9775 71.5587 74.4003 PRESSURE: 910450 -275.039 -288.04 -92.8013 -288.04 -622.158 -91.6214 -92.8013 -91.6214 35.6608 GPRESSURE: 910450 -262.956 -209.492 -256.058 -84.254 -597 -113.39 -200.943 -88.0778 53.7935 PRESSAVG: 910450 -75.6533 -32.943 23.1966 -32.943 -115.991 58.8228 23.1966 58.8228 55.8825 GPRESSAVG: 910450 -74.3805 -32.775 19.2808 -30.6167 -117.217 53.2424 21.2399 55.181 50.5521 ENERGY: 910450 2896.8608 12425.3858 6543.2080 275.0775 -120739.2049 1205.7893 0.0000 0.0000 31849.8123 -65543.0711 310.1487 -65321.6606 -65320.5308 309.8820 -287.1784 -268.7209 459848.7623 -45.2540 -47.0152 PRESSURE: 910500 -320.036 51.2558 -274.087 51.2558 342.455 274.167 -274.087 274.167 79.6127 GPRESSURE: 910500 -246.166 -213.736 -373.875 -89.7611 312.325 312.199 -128.95 278.919 90.9605 PRESSAVG: 910500 2.70254 -55.7608 -108.1 -55.7608 -112.389 -50.5197 -108.1 -50.5197 -33.863 GPRESSAVG: 910500 0.624215 -49.6033 -109.789 -62.3994 -119.824 -38.7572 -98.9182 -54.4866 -31.6331 TIMING: 910500 CPU: 4573.67, 0.0286893/step Wall: 4573.67, 0.0286893/step, 0.729187 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: 910500 2886.4647 12467.3996 6566.1866 260.8422 -120812.9922 1395.8711 0.0000 0.0000 31730.8697 -65505.3583 308.9905 -65287.8671 -65275.4998 308.9988 34.0107 52.3732 459828.4935 -47.8499 -50.2775 PRESSURE: 910550 -117.005 274.069 353.027 274.069 150.785 68.2312 353.027 68.2312 -162.305 GPRESSURE: 910550 -128.032 210.937 362.974 227.718 113.843 -66.2901 222.175 177.245 -83.4958 PRESSAVG: 910550 -156.383 34.5961 -9.5391 34.5961 94.4447 -24.142 -9.5391 -24.142 60.5437 GPRESSAVG: 910550 -156.486 33.9762 -12.5606 32.5097 90.9429 -28.7629 -19.1223 -20.1851 63.5092 ENERGY: 910550 2854.0521 12490.2440 6522.5352 262.3753 -121092.4443 1570.6400 0.0000 0.0000 31794.2021 -65598.3955 309.6072 -65376.5805 -65378.4653 310.5646 -42.8418 -32.5614 459206.5800 -0.4648 -0.6780 PRESSURE: 910600 152.85 -6.78835 -68.0387 -6.78835 117.937 7.55348 -68.0387 7.55348 45.4167 GPRESSURE: 910600 279.124 68.2024 -80.1184 -13.3234 20.1137 7.50856 -40.6475 -99.3653 112.759 PRESSAVG: 910600 -222.005 46.0338 -23.4668 46.0338 -32.2303 -16.699 -23.4668 -16.699 -47.469 GPRESSAVG: 910600 -224.336 37.9926 -31.6746 41.6673 -29.8226 -14.8553 -17.0788 -26.8912 -47.0858 ENERGY: 910600 2922.8393 12469.8132 6608.2127 265.2285 -120826.9512 1367.8265 0.0000 0.0000 31645.3108 -65547.7202 308.1573 -65325.4788 -65330.5123 309.9662 105.4010 137.3321 459837.9010 -100.5682 -100.4146 PRESSURE: 910650 47.6586 15.3962 -220.721 15.3962 -158.706 -188.778 -220.721 -188.778 -262.942 GPRESSURE: 910650 -35.575 -39.0536 -236.361 121.544 -129.737 -288.187 -155.847 -162.499 -115.041 PRESSAVG: 910650 1.66055 -16.0874 -61.7913 -16.0874 -1.38733 -44.8647 -61.7913 -44.8647 79.9868 GPRESSAVG: 910650 4.90549 -14.6277 -48.7667 -9.96161 0.5534 -57.6294 -63.4798 -37.8555 78.443 ENERGY: 910650 2892.7645 12430.8151 6608.1381 261.0362 -120758.5779 1349.0263 0.0000 0.0000 31760.0738 -65456.7240 309.2748 -65233.6474 -65241.2252 309.2531 -124.6631 -93.4512 460130.4123 26.7534 27.9673 PRESSURE: 910700 -227.334 225.054 -95.6301 225.054 -276.001 147.255 -95.6301 147.255 -143.352 GPRESSURE: 910700 -100.176 225.391 -171.005 358.156 -183.207 259.242 162.939 86.0342 -260.898 PRESSAVG: 910700 101.406 -9.38859 -12.4386 -9.38859 10.3631 61.7168 -12.4386 61.7168 -59.6429 GPRESSAVG: 910700 100.125 -9.36522 -21.0315 -11.05 11.714 78.4582 -23.3679 53.3136 -58.8321 ENERGY: 910700 2874.6617 12565.5487 6560.4034 255.0214 -120753.0263 1308.2188 0.0000 0.0000 31920.0715 -65269.1008 310.8329 -65043.4103 -65058.2729 310.1539 -215.5622 -181.4268 460146.0240 17.3755 17.6690 PRESSURE: 910750 -261.609 -47.4951 -62.863 -47.4951 285.031 -61.6202 -62.863 -61.6202 446.037 GPRESSURE: 910750 -150.831 -49.0304 -130.693 -46.7327 224.559 -18.2037 165.312 27.6458 428.628 PRESSAVG: 910750 -136.492 -122.078 -36.86 -122.078 3.2358 -14.3294 -36.86 -14.3294 -64.1775 GPRESSAVG: 910750 -126.791 -131.821 -43.151 -107.635 -0.079195 -29.3433 -22.3299 -1.5844 -73.0084 ENERGY: 910750 2840.9819 12477.8186 6569.1532 260.4937 -120797.2754 1404.9820 0.0000 0.0000 31916.6203 -65327.2257 310.7993 -65105.9799 -65099.6485 311.4158 156.4861 167.4521 459243.4392 -65.8112 -66.6261 PRESSURE: 910800 503.182 160.509 44.9086 160.509 145.404 -386.65 44.9086 -386.65 -117.097 GPRESSURE: 910800 329.484 -0.029196 -197.55 97.8281 236.813 -359.981 317.145 -351.681 -4.4385 PRESSAVG: 910800 251.958 -26.6248 -102.334 -26.6248 119.926 -30.6457 -102.334 -30.6457 139.809 GPRESSAVG: 910800 241.376 -23.5867 -99.0048 -43.2586 115.723 -22.7334 -106.701 -33.1695 158.656 ENERGY: 910800 2870.7745 12430.8391 6550.3734 258.8959 -120659.2457 1395.3377 0.0000 0.0000 31836.7887 -65316.2364 310.0219 -65098.1759 -65083.6008 310.4872 177.1634 187.2862 459618.3530 170.5641 171.9182 PRESSURE: 910850 -292.513 -149.204 -146.102 -149.204 245.39 28.9988 -146.102 28.9988 -14.0386 GPRESSURE: 910850 -240.483 -96.4282 -63.0719 -98.0776 310.565 -108.36 -162.159 191.792 -10.1473 PRESSAVG: 910850 15.1672 -21.7207 2.28944 -21.7207 87.6341 -89.2628 2.28944 -89.2628 -28.9377 GPRESSAVG: 910850 22.418 -29.3743 -0.950517 -13.8948 98.6093 -98.5284 4.30597 -80.5012 -39.3561 ENERGY: 910850 2964.2700 12488.6211 6572.2645 259.9441 -120864.6203 1517.9521 0.0000 0.0000 31865.7684 -65195.8001 310.3041 -64974.0926 -64976.9009 309.7132 -20.3872 19.9782 459885.3406 24.6212 27.2237 PRESSURE: 910900 177.661 384.512 -117.212 384.512 575.203 -119.504 -117.212 -119.504 14.5235 GPRESSURE: 910900 308.968 320.599 -53.8133 345.453 507.496 -3.92106 -39.1028 -158.191 67.0376 PRESSAVG: 910900 16.926 113.309 -80.7818 113.309 142.113 -6.91718 -80.7818 -6.91718 2.28743 GPRESSAVG: 910900 17.2724 115.335 -82.1877 108.038 142.659 -3.73075 -80.5661 -7.36297 4.65305 ENERGY: 910900 2886.2201 12484.6496 6607.4245 248.9604 -121185.1309 1595.6421 0.0000 0.0000 32195.1202 -65167.1140 313.5113 -64944.3738 -64948.3927 310.8211 255.7960 294.5002 459041.8112 53.7754 54.8616 PRESSURE: 910950 -152.14 45.5129 340.291 45.5129 -412.826 77.1255 340.291 77.1255 -516.345 GPRESSURE: 910950 -178.354 64.5983 280.439 -36.3423 -267.257 92.044 393.84 81.0612 -575.469 PRESSAVG: 910950 193.216 -37.7696 -58.4353 -37.7696 195.797 72.448 -58.4353 72.448 43.5506 GPRESSAVG: 910950 196.968 -38.3929 -58.6025 -41.1248 192.047 75.2337 -51.2778 68.8414 42.9109 ENERGY: 910950 2854.9724 12489.6849 6595.1289 268.4463 -121066.0505 1532.7097 0.0000 0.0000 32113.4797 -65211.6285 312.7163 -64990.9000 -64983.3629 311.5170 -360.4370 -340.3601 459392.5328 144.1879 143.9755 WRITING COORDINATES TO DCD FILE AT STEP 911000 WRITING COORDINATES TO RESTART FILE AT STEP 911000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 911000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 911000 -275.879 -230.155 28.6372 -230.155 -101.667 -58.4345 28.6372 -58.4345 -176.983 GPRESSURE: 911000 -139.824 -180.174 -103.974 -282.593 -171.808 -27.7277 28.2401 -30.0805 -175.137 PRESSAVG: 911000 122.198 16.0158 33.0827 16.0158 -25.0087 -36.3267 33.0827 -36.3267 80.2172 GPRESSAVG: 911000 118.867 16.4024 28.9372 18.4031 -18.6685 -33.6972 17.6086 -39.6619 82.3405 TIMING: 911000 CPU: 4588.09, 0.0288383/step Wall: 4588.09, 0.0288382/step, 0.728967 hours remaining, 81818 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 911000 2925.6062 12327.0410 6610.7393 257.6171 -120791.7809 1325.9028 0.0000 0.0000 31999.3079 -65345.5666 311.6045 -65126.5859 -65112.5397 311.2059 -184.8432 -162.2564 459251.1594 59.1356 60.8465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 911000 PRESSURE: 911050 -386.015 92.9148 -180.159 92.9148 -57.873 133.285 -180.159 133.285 -224.64 GPRESSURE: 911050 -400.54 207.204 -237.275 78.0241 -45.7461 180.532 -54.0316 198.269 -155.091 PRESSAVG: 911050 -30.6563 -11.5518 -82.2564 -11.5518 -82.4402 118.425 -82.2564 118.425 35.2347 GPRESSAVG: 911050 -30.4236 -11.4824 -75.3049 -2.41094 -79.3189 110.22 -79.0024 127.286 30.238 ENERGY: 911050 2854.6288 12471.0032 6533.7876 267.4042 -120797.7734 1266.7650 0.0000 0.0000 31969.5121 -65434.6724 311.3143 -65214.2108 -65205.4051 310.5119 -222.8427 -200.4591 459613.1440 -25.9539 -26.5015 PRESSURE: 911100 207.621 163.925 -73.9825 163.925 -65.8206 -204.372 -73.9825 -204.372 217.893 GPRESSURE: 911100 195.59 93.2517 35.273 42.2421 -47.4664 -224.511 -113.577 -178.222 231.297 PRESSAVG: 911100 -125.893 54.2329 32.0836 54.2329 -65.4322 -23.3347 32.0836 -23.3347 -53.0775 GPRESSAVG: 911100 -125.14 42.5853 37.2613 49.2236 -72.0876 -24.6826 33.5538 -30.1598 -47.9075 ENERGY: 911100 2895.6826 12518.0170 6561.3716 254.6643 -120932.8317 1415.1177 0.0000 0.0000 31772.6654 -65515.3130 309.3975 -65291.0584 -65302.0631 310.1093 119.8979 126.4735 459248.8333 -81.4676 -81.7115 PRESSURE: 911150 -87.3811 92.4703 -233.1 92.4703 448.977 273.091 -233.1 273.091 205.874 GPRESSURE: 911150 19.8149 186.423 -206.26 140.442 424.703 176.972 -425.782 172.036 171.475 PRESSAVG: 911150 -80.6327 37.8992 2.68615 37.8992 -65.1036 -46.167 2.68615 -46.167 22.385 GPRESSAVG: 911150 -83.2157 44.8661 -4.2288 40.5772 -68.4187 -34.1867 -6.19894 -49.6927 19.541 ENERGY: 911150 2815.8262 12436.5866 6482.4749 263.0095 -120828.1474 1423.4276 0.0000 0.0000 31807.0729 -65599.7497 309.7325 -65382.5747 -65368.3749 309.4733 189.1565 205.3309 459091.1595 -41.1171 -44.0311 PRESSURE: 911200 -8.39817 -49.7482 -555.996 -49.7482 -360.585 -57.9105 -555.996 -57.9105 -856.941 GPRESSURE: 911200 -52.545 53.6749 -486.237 -157.942 -294.832 -132.947 -352.601 -14.5539 -828.588 PRESSAVG: 911200 -1.30066 -77.4204 -155.762 -77.4204 82.993 126.981 -155.762 126.981 -73.4713 GPRESSAVG: 911200 1.92462 -70.6574 -153.933 -87.3677 76.416 113.274 -150.285 127.257 -74.4729 ENERGY: 911200 2892.5386 12290.4414 6551.0329 273.7431 -120654.9511 1189.0951 0.0000 0.0000 31783.3106 -65674.7894 309.5011 -65453.2587 -65453.5931 309.1782 -408.6414 -391.9885 459872.4910 2.7403 1.2892 PRESSURE: 911250 183.536 -84.1579 131.31 -84.1579 193.603 238.476 131.31 238.476 305.046 GPRESSURE: 911250 187.029 -114.89 188.772 -22.3051 372.825 292.726 69.9989 149.469 181.067 PRESSAVG: 911250 19.2376 6.54674 -233.966 6.54674 -43.709 50.3745 -233.966 50.3745 60.0712 GPRESSAVG: 911250 17.4918 -4.54701 -235.809 20.4865 -41.8843 74.1564 -230.081 35.019 57.2571 ENERGY: 911250 2741.5605 12518.6074 6522.3163 280.6865 -120935.4282 1473.7643 0.0000 0.0000 31704.8693 -65693.6240 308.7373 -65473.3608 -65469.1729 308.9356 227.3951 246.9736 458754.7949 11.8666 10.9549 PRESSURE: 911300 -329.437 36.051 125.465 36.051 -33.541 95.8735 125.465 95.8735 -461.32 GPRESSURE: 911300 -270.424 -20.6006 -103.897 136.699 -104.741 -19.0161 128.162 93.9643 -360.056 PRESSAVG: 911300 -48.3189 -30.9012 -51.2591 -30.9012 -90.951 65.1632 -51.2591 65.1632 31.356 GPRESSAVG: 911300 -47.1933 -19.2816 -54.8953 -37.9556 -80.0466 41.6658 -64.0894 90.2348 24.0386 ENERGY: 911300 2883.0083 12333.6091 6548.4849 261.7910 -120860.2235 1382.9832 0.0000 0.0000 31690.3058 -65760.0412 308.5955 -65539.8006 -65536.1184 308.2732 -274.7661 -245.0735 460174.4289 -35.9713 -34.4004 PRESSURE: 911350 89.3925 -72.9794 -1.88243 -72.9794 12.0705 -212.4 -1.88243 -212.4 328.578 GPRESSURE: 911350 81.3384 -194.872 49.1418 -8.51964 116.562 -294.74 164.749 -282.608 373.256 PRESSAVG: 911350 -12.9354 105.498 41.1106 105.498 -112.318 59.2916 41.1106 59.2916 85.5234 GPRESSAVG: 911350 -14.9887 99.6578 33.301 108.654 -119.327 65.0323 64.389 50.8566 91.0082 ENERGY: 911350 2806.5665 12410.6727 6524.9320 262.6851 -120854.4437 1455.7258 0.0000 0.0000 31732.2945 -65661.5671 309.0043 -65441.1505 -65442.4444 308.3373 143.3470 190.3854 460131.0761 -13.2432 -14.4360 PRESSURE: 911400 -7.69327 196.668 -219.137 196.668 -192.62 31.1278 -219.137 31.1278 134.444 GPRESSURE: 911400 -14.1353 288.914 -120.201 291.386 -194.735 -78.1108 -168.923 118.44 144.419 PRESSAVG: 911400 -125.102 -56.3183 -172.406 -56.3183 -51.99 -9.46045 -172.406 -9.46045 -5.97612 GPRESSAVG: 911400 -131.797 -52.5687 -167.562 -56.6798 -50.9928 -20.6269 -184.952 3.76104 -3.14997 ENERGY: 911400 2864.1503 12482.3318 6503.7561 242.4804 -120791.4593 1297.7048 0.0000 0.0000 31643.0171 -65758.0189 308.1350 -65535.6325 -65543.4148 308.1139 -21.9566 -21.4836 460927.5465 -61.0228 -61.9800 PRESSURE: 911450 -324.058 29.3539 162.908 29.3539 -159.147 -219.815 162.908 -219.815 339.318 GPRESSURE: 911450 -222.902 -50.8617 54.9125 44.2246 -24.4183 -74.3165 121.484 -170.922 228.801 PRESSAVG: 911450 -286.315 66.4861 -120.073 66.4861 -187.607 -47.1871 -120.073 -47.1871 -9.96115 GPRESSAVG: 911450 -282.527 69.8609 -121.425 60.1248 -182.162 -34.159 -115.058 -47.1223 -10.9749 ENERGY: 911450 2911.7705 12386.5641 6521.4196 268.4779 -120701.0656 1309.9345 0.0000 0.0000 31471.4108 -65831.4882 306.4639 -65606.6058 -65625.1063 307.8498 -47.9623 -6.1730 460717.1990 -161.2944 -158.5547 PRESSURE: 911500 -20.901 263.727 31.275 263.727 -274.18 186.67 31.275 186.67 -324.426 GPRESSURE: 911500 -120.243 269.041 75.7807 175.451 -203.916 194.466 58.8957 110.325 -255.012 PRESSAVG: 911500 -141.552 7.68714 2.36047 7.68714 100.653 28.7937 2.36047 28.7937 -28.4279 GPRESSAVG: 911500 -141.5 5.81399 20.3027 8.92635 104.969 23.1407 -12.9952 35.6799 -25.9713 TIMING: 911500 CPU: 4602.47, 0.0287508/step Wall: 4602.47, 0.0287508/step, 0.722764 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: 911500 2874.6691 12409.5787 6547.2148 259.2709 -120985.2455 1404.3425 0.0000 0.0000 31676.0426 -65814.1268 308.4566 -65597.7422 -65584.9473 308.2138 -206.5021 -193.0570 460307.1310 -23.1092 -20.8342 PRESSURE: 911550 -196.067 -85.7611 -328.466 -85.7611 -103.101 -37.1052 -328.466 -37.1052 -38.4172 GPRESSURE: 911550 -212.03 8.39329 -377.964 -128.064 -112.05 -76.7588 -296.291 -47.7177 67.8571 PRESSAVG: 911550 -78.0554 40.1105 -76.235 40.1105 -188.909 -15.9521 -76.235 -15.9521 37.7558 GPRESSAVG: 911550 -78.6484 53.8323 -76.8583 31.7892 -191.184 -17.7928 -63.8896 -19.1518 44.0251 ENERGY: 911550 2811.7882 12374.9215 6547.6711 249.4968 -120759.3233 1334.9691 0.0000 0.0000 31778.7127 -65661.7640 309.4563 -65443.1771 -65441.6276 308.1489 -112.5283 -85.4077 460544.6669 -76.4030 -75.2690 PRESSURE: 911600 -185.313 -73.6075 206.106 -73.6075 -345.019 -56.0954 206.106 -56.0954 -452.272 GPRESSURE: 911600 -160.757 -35.8249 259.222 -91.879 -433.01 18.6875 123.072 77.0215 -312.952 PRESSAVG: 911600 -93.9252 -36.2345 -18.5757 -36.2345 -4.9829 -17.3199 -18.5757 -17.3199 53.7927 GPRESSAVG: 911600 -92.7003 -44.0729 -11.3325 -12.6051 -4.41873 -18.8807 -23.6456 -12.0019 43.2847 ENERGY: 911600 2898.1162 12424.1902 6491.6279 255.0763 -120449.1511 1146.7706 0.0000 0.0000 31579.8856 -65653.4842 307.5202 -65436.6786 -65428.0854 309.0539 -327.5345 -302.2398 460459.2425 -15.0385 -17.9448 PRESSURE: 911650 -404.702 -272.507 -120.366 -272.507 12.0841 -24.9378 -120.366 -24.9378 -390.55 GPRESSURE: 911650 -382.065 -248.59 -128.999 -226.559 45.4227 -184.094 -32.6277 24.4484 -385.155 PRESSAVG: 911650 -55.6008 35.2354 -108.599 35.2354 2.09076 -26.4708 -108.599 -26.4708 -29.8687 GPRESSAVG: 911650 -55.7986 33.0555 -119.265 14.8516 1.74506 -22.1946 -101.07 -18.71 -20.9199 ENERGY: 911650 2815.4519 12447.7152 6554.7778 265.9422 -120700.1615 1407.0043 0.0000 0.0000 31572.0156 -65637.2546 307.4436 -65424.5016 -65401.8292 308.1930 -261.0559 -240.5993 460703.5078 -27.7929 -24.9912 PRESSURE: 911700 -10.8058 -271.989 -173.139 -271.989 227.599 167.126 -173.139 167.126 223.93 GPRESSURE: 911700 -62.921 -299.705 -154.847 -152.897 293.785 140.124 -165.519 122.793 258.641 PRESSAVG: 911700 -142.143 28.8859 24.5811 28.8859 -47.9118 142.319 24.5811 142.319 35.3257 GPRESSAVG: 911700 -158.966 27.1548 18.5322 38.2103 -47.2029 141.602 23.8729 133.664 39.8423 ENERGY: 911700 2845.6922 12479.9499 6500.0119 253.9811 -120799.3647 1403.4162 0.0000 0.0000 31915.6012 -65400.7122 310.7893 -65182.8823 -65177.0690 309.5614 146.9077 163.1681 460352.3382 -51.5765 -55.4421 PRESSURE: 911750 -76.1573 -84.5382 -135.753 -84.5382 -56.7807 -33.4481 -135.753 -33.4481 107.131 GPRESSURE: 911750 67.7327 -10.6635 -228.546 -87.4741 -117.619 -10.3289 -6.51123 -21.2704 65.2506 PRESSAVG: 911750 -61.7135 -100.626 -29.7563 -100.626 35.9069 -82.1655 -29.7563 -82.1655 54.2243 GPRESSAVG: 911750 -50.437 -91.7845 -40.3536 -106.043 31.1233 -80.8786 -28.1567 -81.5307 44.6639 ENERGY: 911750 2836.2268 12458.1775 6519.3621 267.8302 -120523.4000 1334.1374 0.0000 0.0000 31677.4922 -65430.1738 308.4707 -65208.9925 -65213.1334 309.9573 -8.6024 5.1215 460587.5381 9.4726 8.4501 PRESSURE: 911800 -33.1556 -153.799 135.507 -153.799 -39.9301 171.135 135.507 171.135 -586.305 GPRESSURE: 911800 -42.9687 -67.4286 157.859 -112.215 -101.491 184.761 137.807 133.663 -482.22 PRESSAVG: 911800 -85.107 -9.40227 -6.43837 -9.40227 -136.373 6.82249 -6.43837 6.82249 -64.4415 GPRESSAVG: 911800 -82.4239 -7.71285 10.8987 -3.14909 -142.398 3.4122 -6.28816 3.1821 -61.9172 ENERGY: 911800 2902.0227 12468.4366 6501.6983 268.7318 -120689.3310 1168.3028 0.0000 0.0000 31964.5360 -65415.6028 311.2659 -65194.9296 -65194.6041 310.1509 -219.7968 -208.8932 461155.6948 -95.3071 -95.5796 PRESSURE: 911850 -122.648 -19.6482 59.3838 -19.6482 -195.335 -172.742 59.3838 -172.742 -63.4503 GPRESSURE: 911850 -129.078 78.9333 -108.235 -27.4284 -77.2747 -206.858 63.0386 -345.822 -131.954 PRESSAVG: 911850 -38.3029 -89.7102 33.5457 -89.7102 -22.8913 80.8347 33.5457 80.8347 -16.4927 GPRESSAVG: 911850 -37.6416 -85.0822 27.3779 -102.069 -11.0997 89.2929 24.1096 92.668 -21.7114 ENERGY: 911850 2935.9670 12542.6456 6564.2848 273.2378 -121082.1505 1593.8844 0.0000 0.0000 31733.6236 -65438.5073 309.0173 -65215.5932 -65222.4413 310.2674 -127.1443 -112.7692 460654.2441 -25.8956 -23.4842 PRESSURE: 911900 113.569 -130.884 59.1039 -130.884 -157.361 116.356 59.1039 116.356 13.1617 GPRESSURE: 911900 51.8564 -115.905 76.2821 68.1858 -58.1565 21.9515 100.276 148.862 -25.6446 PRESSAVG: 911900 145.994 -53.0367 42.5517 -53.0367 70.1687 102.957 42.5517 102.957 -7.38366 GPRESSAVG: 911900 159.584 -50.1794 51.4985 -49.8105 72.6146 97.639 44.07 101.769 -13.5711 ENERGY: 911900 2843.3130 12490.1500 6528.7904 262.5818 -120492.9383 1255.5129 0.0000 0.0000 31736.1540 -65376.4361 309.0419 -65157.4322 -65152.2720 309.5527 -10.2099 -10.6482 461387.2741 69.5930 72.8759 PRESSURE: 911950 318.487 149.904 -445.29 149.904 188.911 -53.7533 -445.29 -53.7533 -33.4137 GPRESSURE: 911950 401.636 110.074 -581.028 87.862 297.449 2.5949 -398.978 24.6009 -143.75 PRESSAVG: 911950 -126.541 24.1377 -81.9671 24.1377 166.204 88.5734 -81.9671 88.5734 -163.676 GPRESSAVG: 911950 -130.459 9.35673 -89.0501 23.0179 167.195 91.9807 -69.8234 95.7664 -157.912 ENERGY: 911950 2862.8726 12460.9238 6541.2403 281.5621 -120896.5059 1554.8698 0.0000 0.0000 31912.1824 -65282.8548 310.7561 -65060.3227 -65067.5487 309.6850 157.9948 185.1115 461027.3700 -41.3377 -40.3921 WRITING COORDINATES TO DCD FILE AT STEP 912000 WRITING COORDINATES TO RESTART FILE AT STEP 912000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 912000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 912000 -183.911 32.3357 111.962 32.3357 265.312 267.624 111.962 267.624 376.627 GPRESSURE: 912000 -49.2694 53.9747 114.58 -60.0672 259.709 170.569 85.0238 271.855 335.772 PRESSAVG: 912000 119.821 9.01804 20.5282 9.01804 81.5587 12.7754 20.5282 12.7754 34.9376 GPRESSAVG: 912000 115.278 21.0217 17.6349 11.3037 89.9797 20.9811 8.40255 9.60826 28.9788 TIMING: 912000 CPU: 4616.84, 0.0287489/step Wall: 4616.84, 0.0287489/step, 0.718722 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: 912000 2877.8343 12371.6593 6555.0108 263.3634 -120631.3579 1391.0434 0.0000 0.0000 31868.9203 -65303.5263 310.3348 -65085.6437 -65074.3769 309.7139 152.6758 182.0704 460589.4090 78.7724 78.0789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 912000 PRESSURE: 912050 -153.398 -246.702 -167.914 -246.702 -396.289 -126.618 -167.914 -126.618 135.937 GPRESSURE: 912050 -126.344 -175.586 -159.194 -288.552 -524.097 -194.488 -107.164 20.8554 251.729 PRESSAVG: 912050 -50.7591 -17.7854 67.9722 -17.7854 207.702 7.55093 67.9722 7.55093 68.8942 GPRESSAVG: 912050 -47.1807 -10.8315 60.8254 -18.3718 196.692 6.29919 82.6047 10.6597 72.6797 ENERGY: 912050 2912.6024 12413.4160 6582.7648 272.1479 -120931.3403 1560.9486 0.0000 0.0000 31829.9561 -65359.5044 309.9553 -65135.7986 -65147.9437 309.9619 -137.9168 -132.9039 460286.6987 75.2789 74.0635 PRESSURE: 912100 191.246 -180.651 227.359 -180.651 -129.281 262.312 227.359 262.312 -280.883 GPRESSURE: 912100 80.3014 -160.097 223.901 -202.215 -12.5386 334.181 136.55 424.966 -157.029 PRESSAVG: 912100 -50.7987 -37.3379 -76.7509 -37.3379 -1.21167 -17.5876 -76.7509 -17.5876 -36.8181 GPRESSAVG: 912100 -52.1873 -41.0972 -70.8239 -44.9843 -0.0917873 -14.8803 -89.4209 -20.8403 -35.7528 ENERGY: 912100 2851.0194 12518.9037 6497.4778 256.7139 -120208.7654 1049.4996 0.0000 0.0000 31859.1851 -65175.9660 310.2400 -64956.7216 -64954.8059 310.8152 -72.9726 -29.7554 459964.7033 -29.6095 -29.3439 PRESSURE: 912150 -77.5984 146.779 -298.251 146.779 420.631 173.957 -298.251 173.957 -202.046 GPRESSURE: 912150 -121.216 243.038 -317.674 186.105 502.656 145.728 -231.04 205.955 -196.343 PRESSAVG: 912150 -50.363 20.6683 21.5264 20.6683 34.356 102.76 21.5264 102.76 7.22688 GPRESSAVG: 912150 -52.3548 27.8594 15.5067 25.0324 39.9076 89.788 23.0626 107.417 4.38943 ENERGY: 912150 2822.2471 12633.5568 6502.3947 273.0239 -120609.9859 1324.3815 0.0000 0.0000 31868.3747 -65186.0072 310.3295 -64967.6863 -64957.4432 310.0187 46.9955 61.6990 460101.8678 -2.9267 -2.6859 PRESSURE: 912200 -315.453 -194.123 25.4454 -194.123 10.8449 29.1464 25.4454 29.1464 -90.2114 GPRESSURE: 912200 -230.658 -248.541 99.9513 -281.855 -119.132 -12.8383 -21.1609 -179.656 18.0254 PRESSAVG: 912200 -6.23198 -37.9411 -70.6713 -37.9411 217.976 9.37183 -70.6713 9.37183 -38.0052 GPRESSAVG: 912200 -6.81678 -50.9879 -62.7899 -29.2115 213.657 12.6045 -61.8731 8.28055 -33.4319 ENERGY: 912200 2855.0607 12470.7853 6545.1755 266.9409 -120531.7799 1239.0849 0.0000 0.0000 32077.1356 -65077.5970 312.3623 -64859.2592 -64845.7083 311.5026 -131.6066 -110.5881 460154.2869 57.9129 57.8028 PRESSURE: 912250 257.727 234.399 121.962 234.399 180.02 -47.4343 121.962 -47.4343 205.418 GPRESSURE: 912250 177.891 99.5989 117.504 282.023 369.56 27.8621 165.357 -53.5872 177.638 PRESSAVG: 912250 180.26 48.0076 64.336 48.0076 146.524 -40.8541 64.336 -40.8541 19.8411 GPRESSAVG: 912250 175.018 42.9245 67.5704 37.0607 151.276 -41.7812 59.2666 -46.6366 19.6999 ENERGY: 912250 2826.4384 12655.1778 6568.7799 277.4008 -120850.3444 1521.6901 0.0000 0.0000 32027.8425 -64973.0149 311.8823 -64749.6240 -64752.5677 311.3455 214.3884 241.6964 460050.1548 115.5416 115.3312 PRESSURE: 912300 175.638 -375.738 -161.172 -375.738 -259.877 -77.6726 -161.172 -77.6726 -83.0911 GPRESSURE: 912300 216.829 -109.946 -158.639 -436.301 -186.724 -101.284 -228.665 -54.24 -118.157 PRESSAVG: 912300 6.467 -13.4744 -107.596 -13.4744 82.9371 -114.276 -107.596 -114.276 -78.1514 GPRESSAVG: 912300 20.4485 -5.78883 -123.253 -9.41341 78.9395 -116.608 -96.8903 -99.895 -86.6297 ENERGY: 912300 2994.2827 12456.4393 6591.5369 256.5038 -120640.0184 1354.9163 0.0000 0.0000 31983.2835 -65003.0558 311.4484 -64777.2439 -64787.1916 311.8950 -55.7766 -29.3506 459849.3198 3.7509 4.2528 PRESSURE: 912350 82.5956 -66.8751 -365.271 -66.8751 -68.5427 51.8666 -365.271 51.8666 133.073 GPRESSURE: 912350 262.008 -26.2327 -329.686 -100.253 -81.9543 103.16 -382.788 -28.811 53.754 PRESSAVG: 912350 150.876 -133.269 62.6365 -133.269 83.53 -76.8519 62.6365 -76.8519 60.1454 GPRESSAVG: 912350 151.56 -127.621 78.9793 -135.554 80.0528 -71.8078 59.0893 -74.2201 61.7213 ENERGY: 912350 2928.8704 12613.6008 6512.4910 256.3812 -120747.1323 1442.1972 0.0000 0.0000 32091.7053 -64901.8864 312.5042 -64681.8438 -64671.9035 312.0872 49.0419 77.9358 459427.1059 98.1837 97.7780 LDB: TIME 4635.19 LOAD: AVG 2.65773 MAX 2.81379 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.810726 LDB: TIME 4635.19 LOAD: AVG 2.65773 MAX 2.70678 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.810726 PRESSURE: 912400 356.18 -167.065 -114.276 -167.065 67.2001 -213.213 -114.276 -213.213 -617.007 GPRESSURE: 912400 255.765 -209.219 -204.67 -260.042 191.505 -199.09 -189.074 -158.644 -515.066 PRESSAVG: 912400 -107.16 45.7856 44.5181 45.7856 98.4318 -69.9734 44.5181 -69.9734 -23.88 GPRESSAVG: 912400 -108.252 50.4685 35.3391 38.9235 92.6039 -70.2393 45.4187 -87.0876 -16.3263 ENERGY: 912400 2919.3545 12568.0950 6554.6936 258.3618 -120525.0432 1321.1175 0.0000 0.0000 32111.5283 -64791.8926 312.6973 -64566.6840 -64574.1097 312.5233 -64.5421 -22.5985 459494.6398 -10.8693 -10.6582 PRESSURE: 912450 -39.9893 -90.0982 -88.4472 -90.0982 -66.2067 94.9237 -88.4472 94.9237 -118.51 GPRESSURE: 912450 74.7062 -161.097 -125.142 -13.7062 -140.338 -33.0287 -285.907 119.142 -111.836 PRESSAVG: 912450 29.6263 -13.2441 73.5022 -13.2441 145.196 -55.7023 73.5022 -55.7023 -26.159 GPRESSAVG: 912450 27.7845 -30.8496 69.9421 -0.396588 143.473 -64.0121 73.5364 -55.4826 -30.2378 ENERGY: 912450 2913.6638 12524.4400 6506.1724 258.5182 -120581.5887 1395.3866 0.0000 0.0000 32153.1071 -64830.3006 313.1021 -64609.1870 -64597.3651 312.9134 -74.9019 -59.1560 458913.4260 49.5545 47.0065 PRESSURE: 912500 3.86025 79.8926 360.2 79.8926 -28.3707 39.2116 360.2 39.2116 -196.248 GPRESSURE: 912500 112.083 18.3425 384.024 -87.991 -140.631 -77.7206 357.521 -121.292 -144.186 PRESSAVG: 912500 21.7509 -8.25776 89.6548 -8.25776 97.7895 -150.584 89.6548 -150.584 -19.6978 GPRESSAVG: 912500 22.9664 2.9487 87.9571 -8.70177 99.1407 -164.314 88.8992 -150.54 -22.1388 TIMING: 912500 CPU: 4631.37, 0.0290464/step Wall: 4631.37, 0.0290464/step, 0.722127 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: 912500 2967.8189 12561.6886 6499.1158 252.9611 -120776.1501 1512.9968 0.0000 0.0000 32016.0698 -64965.4990 311.7677 -64745.6874 -64726.6873 313.1064 -73.5861 -57.5781 459529.0334 33.2808 33.3228 PRESSURE: 912550 -115.025 -120.828 97.7306 -120.828 -280.093 -231.992 97.7306 -231.992 -170.336 GPRESSURE: 912550 -176.909 -227.359 78.4494 -173.286 -206.777 -169.869 120.155 -157.429 -123.583 PRESSAVG: 912550 -27.7815 175.185 105.148 175.185 26.401 -113.737 105.148 -113.737 -3.3837 GPRESSAVG: 912550 -33.8293 171.04 111.815 171.928 25.7646 -114.745 103.868 -112.944 -2.10536 ENERGY: 912550 2945.1544 12507.0920 6570.7277 261.6862 -120529.5067 1355.3048 0.0000 0.0000 31873.5486 -65015.9931 310.3798 -64793.6350 -64787.0752 312.4285 -188.4845 -169.0898 460762.9669 -1.5881 -3.3900 PRESSURE: 912600 206.805 3.51809 125.127 3.51809 99.9655 -16.1236 125.127 -16.1236 -9.94063 GPRESSURE: 912600 205.756 63.3668 7.65489 44.6058 96.9052 -7.02194 192.477 185.608 90.8422 PRESSAVG: 912600 -214.708 -31.0029 36.7035 -31.0029 160.73 -184.519 36.7035 -184.519 -56.4941 GPRESSAVG: 912600 -215.023 -41.5482 39.788 -27.3923 154.062 -166.864 28.0848 -177.517 -54.2852 ENERGY: 912600 2897.4620 12519.4735 6519.9704 253.1787 -120676.3124 1403.8613 0.0000 0.0000 32034.2255 -65048.1410 311.9445 -64824.3615 -64826.6940 310.9259 98.9432 131.1679 460914.7305 -36.8239 -38.4153 PRESSURE: 912650 136.762 141.228 -36.2606 141.228 -0.467901 92.8674 -36.2606 92.8674 -75.1694 GPRESSURE: 912650 42.7819 283.187 71.1319 9.81676 136.444 198.351 52.1203 -71.5904 -55.8555 PRESSAVG: 912650 -100.232 71.3493 -148.386 71.3493 -151.464 29.386 -148.386 29.386 -91.3318 GPRESSAVG: 912650 -100.189 77.6134 -149.755 73.1441 -151.489 29.1376 -138.109 35.5467 -89.1279 ENERGY: 912650 2902.6267 12535.2620 6443.9117 260.6533 -120637.4718 1379.7929 0.0000 0.0000 31986.6217 -65128.6034 311.4809 -64903.9520 -64906.3888 311.4281 20.3747 41.1234 460789.9776 -114.3429 -113.6021 PRESSURE: 912700 397.472 166.784 5.62283 166.784 -139.213 -313.279 5.62283 -313.279 -199.519 GPRESSURE: 912700 435.461 199.462 -18.4934 126.542 -104.335 -304.461 15.4683 -308.996 -179.311 PRESSAVG: 912700 3.8469 112.799 61.2422 112.799 -66.2149 -93.9357 61.2422 -93.9357 10.7195 GPRESSAVG: 912700 5.31584 106.024 59.9659 114.496 -63.1932 -97.7347 63.4756 -102.203 5.85397 ENERGY: 912700 2861.5006 12605.3943 6431.7973 254.6552 -120678.0207 1280.5409 0.0000 0.0000 32037.1432 -65206.9893 311.9729 -64980.8928 -64993.2276 311.6221 19.5798 50.6050 460456.7822 -17.2162 -17.3411 PRESSURE: 912750 280.031 314.416 160.21 314.416 195.352 -64.0447 160.21 -64.0447 -11.9079 GPRESSURE: 912750 273.107 154.553 148.691 348.287 107.69 -64.7587 129.322 -45.6481 137.459 PRESSAVG: 912750 123.538 29.2545 5.91953 29.2545 80.4576 -149.679 5.91953 -149.679 -55.6953 GPRESSAVG: 912750 121.375 31.7955 5.82267 23.3637 79.2118 -142.257 -7.26618 -151.05 -51.8157 ENERGY: 912750 2917.4140 12537.6196 6504.4082 285.2709 -121146.3962 1684.5781 0.0000 0.0000 32039.3781 -65177.7273 311.9947 -64955.3344 -64954.1801 311.4060 154.4919 172.7520 459410.9863 49.4335 49.5902 PRESSURE: 912800 19.1627 84.8028 -24.9772 84.8028 -91.3296 242.196 -24.9772 242.196 -35.0219 GPRESSURE: 912800 95.318 -22.7142 -36.0446 63.1068 18.1059 188.392 -16.742 274.51 -132.931 PRESSAVG: 912800 72.8689 37.9137 1.98933 37.9137 -67.1421 31.2479 1.98933 31.2479 110.132 GPRESSAVG: 912800 68.5941 30.1949 -2.29515 32.5186 -65.0442 27.9783 15.2941 45.9381 112.203 ENERGY: 912800 2975.8007 12556.4730 6548.1087 246.1506 -120914.4788 1492.2970 0.0000 0.0000 31943.5025 -65152.1464 311.0610 -64927.6280 -64935.1671 311.8968 -35.7296 -6.5023 459595.2801 38.6197 38.5842 PRESSURE: 912850 75.5538 -172.448 109.353 -172.448 50.7254 -171.964 109.353 -171.964 609.942 GPRESSURE: 912850 9.49197 -86.7965 156.754 -130.308 94.6344 -216.647 -12.8031 -159.21 635.335 PRESSAVG: 912850 49.8524 40.972 -30.2638 40.972 -14.4777 19.4752 -30.2638 19.4752 134.352 GPRESSAVG: 912850 52.546 43.3986 -34.3905 39.5444 -12.31 14.4938 -40.5934 16.5831 127.231 ENERGY: 912850 2842.7401 12501.0110 6532.8282 254.6019 -120804.0437 1348.0396 0.0000 0.0000 32152.5554 -65172.2675 313.0968 -64950.1709 -64946.6377 311.8243 245.4072 246.4872 459309.8861 56.5756 55.8222 PRESSURE: 912900 -401.2 73.1182 -168.084 73.1182 -434.025 210.348 -168.084 210.348 -94.8247 GPRESSURE: 912900 -275.315 25.8019 -180.939 131.136 -500.745 156.613 -229.62 145.353 -8.91179 PRESSAVG: 912900 10.5522 101.979 -93.2797 101.979 -238.866 -26.228 -93.2797 -26.228 59.0388 GPRESSAVG: 912900 19.5074 100.899 -92.2089 104.687 -239.07 -25.3408 -97.257 -52.567 55.8521 ENERGY: 912900 2924.8432 12527.7105 6519.1098 251.1804 -120617.6885 1265.0467 0.0000 0.0000 31923.8416 -65205.9563 310.8696 -64984.4505 -64979.6174 311.0536 -310.0167 -261.6575 460590.4974 -56.4249 -54.5702 PRESSURE: 912950 237.662 29.6935 -62.8089 29.6935 172.834 94.7752 -62.8089 94.7752 -28.8663 GPRESSURE: 912950 317.879 -10.503 -130.069 -124.082 256.853 161.913 -142.607 147.162 -151.85 PRESSAVG: 912950 106.023 30.7344 -46.0495 30.7344 28.6971 170.424 -46.0495 170.424 50.8429 GPRESSAVG: 912950 98.4184 25.8115 -46.6066 22.9044 31.0986 167.753 -47.5908 174.944 56.1203 ENERGY: 912950 2987.2212 12455.1873 6547.7095 258.0312 -120817.6680 1572.4847 0.0000 0.0000 31661.8902 -65335.1440 308.3187 -65110.7865 -65115.0904 311.2862 127.2099 140.9606 460038.2802 61.8543 61.8791 WRITING COORDINATES TO DCD FILE AT STEP 913000 WRITING COORDINATES TO RESTART FILE AT STEP 913000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 913000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 913000 112.155 185.621 -177.403 185.621 -15.1803 -121.405 -177.403 -121.405 351.137 GPRESSURE: 913000 117.808 9.25031 -184.765 178.681 15.1979 -71.1105 -179.904 -18.7625 416.241 PRESSAVG: 913000 -80.6072 72.9159 -13.2267 72.9159 -28.5418 -45.6368 -13.2267 -45.6368 -39.5768 GPRESSAVG: 913000 -70.0775 65.3751 -8.45449 90.8537 -28.3682 -51.2466 -4.38216 -22.6859 -43.7237 TIMING: 913000 CPU: 4645.78, 0.0288386/step Wall: 4645.78, 0.0288386/step, 0.712953 hours remaining, 81809 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 913000 2978.3047 12440.5098 6555.2930 274.0648 -120792.6499 1395.0139 0.0000 0.0000 31932.9870 -65216.4766 310.9586 -64990.2061 -65002.2488 311.2542 149.3705 183.0822 460221.9730 -49.5753 -47.3898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 913000 PRESSURE: 913050 -281.808 -48.474 -133.528 -48.474 -571.71 251.151 -133.528 251.151 -396.128 GPRESSURE: 913050 -252.613 -9.66579 -57.4196 82.6493 -585.606 138.431 -51.6427 292.714 -313.067 PRESSAVG: 913050 -64.3574 58.5076 -108.762 58.5076 -158.769 -24.1718 -108.762 -24.1718 16.9323 GPRESSAVG: 913050 -71.6914 64.4595 -97.7824 54.6653 -150.008 -18.9901 -116.437 -25.3596 14.0976 ENERGY: 913050 2937.7231 12556.1345 6589.5504 269.4535 -120633.7260 1301.6967 0.0000 0.0000 31698.2388 -65280.9289 308.6727 -65056.3738 -65065.3291 310.6870 -416.5486 -383.7618 461101.2251 -68.7314 -69.2005 PRESSURE: 913100 139.218 50.706 -134.533 50.706 292.862 -84.0457 -134.533 -84.0457 -103.809 GPRESSURE: 913100 244.14 32.1107 -215.79 36.999 299.694 -89.6564 -138.548 18.8178 -107.22 PRESSAVG: 913100 56.7673 -70.9178 0.159915 -70.9178 -89.6598 85.3254 0.159915 85.3254 -0.767752 GPRESSAVG: 913100 62.8149 -62.0908 -4.43884 -69.9492 -107.449 80.6604 2.13571 66.7443 5.68549 ENERGY: 913100 2872.6998 12455.7138 6580.8825 292.7056 -120915.9631 1596.2904 0.0000 0.0000 31906.2466 -65211.4245 310.6983 -64989.6867 -64990.3795 310.2636 109.4236 145.5380 461772.2663 -11.2201 -12.9829 PRESSURE: 913150 172.279 -125.525 137.75 -125.525 56.8609 147.555 137.75 147.555 -75.8084 GPRESSURE: 913150 189.533 -23.3165 88.122 -66.5927 225.894 5.90791 115.572 97.793 -168.173 PRESSAVG: 913150 -15.828 74.4657 10.7076 74.4657 -5.55473 -98.879 10.7076 -98.879 -34.8277 GPRESSAVG: 913150 -17.4679 67.1434 13.1255 67.2245 4.69913 -102.058 12.2133 -89.5137 -40.446 ENERGY: 913150 2965.8940 12572.7681 6529.9315 251.7340 -120916.5296 1517.5712 0.0000 0.0000 31968.1342 -65110.4965 311.3009 -64888.7343 -64886.5257 310.9902 51.1106 82.4176 461673.8023 -18.7368 -17.7382 PRESSURE: 913200 -515.224 60.3964 -14.5794 60.3964 -412.835 -229.214 -14.5794 -229.214 -124.019 GPRESSURE: 913200 -427.759 130.575 102.741 -14.8593 -420.45 -273.759 -193.179 -296.888 -137.68 PRESSAVG: 913200 27.4953 49.1491 47.0776 49.1491 83.1314 -44.9514 47.0776 -44.9514 -23.718 GPRESSAVG: 913200 29.5081 56.1748 51.767 43.3438 85.068 -40.957 41.9655 -43.5753 -21.0031 ENERGY: 913200 2878.6328 12638.4011 6599.4199 257.9904 -120579.3012 1258.4502 0.0000 0.0000 31947.8774 -64998.5294 311.1036 -64777.4539 -64771.7521 311.3304 -350.6930 -328.6297 461437.9285 28.9696 31.1910 PRESSURE: 913250 -37.6699 -2.01264 -134.24 -2.01264 57.3221 13.4068 -134.24 13.4068 -124.419 GPRESSURE: 913250 84.3157 162.496 28.4362 68.5753 46.3231 -38.6027 -105.949 -5.39641 -163.222 PRESSAVG: 913250 25.3268 11.2766 -11.6075 11.2766 28.688 -30.1819 -11.6075 -30.1819 56.7229 GPRESSAVG: 913250 23.8376 21.4059 -15.5259 3.11431 22.106 -22.515 1.94461 -36.0919 64.0303 ENERGY: 913250 2940.9171 12546.1163 6627.3643 261.0017 -120899.1087 1443.0642 0.0000 0.0000 32151.2180 -64929.4271 313.0837 -64706.6555 -64705.0258 311.9732 -34.9222 -10.8610 460559.5731 36.9126 36.6580 PRESSURE: 913300 -70.4727 -20.6848 263.167 -20.6848 238.434 243.503 263.167 243.503 5.88885 GPRESSURE: 913300 -135.389 -125.629 93.5559 22.9818 328.71 270.283 296.429 165.021 -5.97232 PRESSAVG: 913300 -64.8967 -3.80689 -36.9074 -3.80689 20.576 -31.6366 -36.9074 -31.6366 27.3044 GPRESSAVG: 913300 -57.3158 -19.4509 -50.1121 4.86537 12.5528 -24.6833 -43.9974 -33.7339 19.5066 ENERGY: 913300 2936.5645 12598.0483 6610.0651 279.5357 -121020.1253 1730.9104 0.0000 0.0000 31880.5809 -64984.4203 310.4483 -64762.9195 -64757.3101 312.5905 57.9500 62.4496 459916.8982 -5.6721 -8.4188 PRESSURE: 913350 -395.753 -249.674 -193.06 -249.674 -214.414 -73.2301 -193.06 -73.2301 -493.775 GPRESSURE: 913350 -312.493 -347.726 -231.63 -187.722 -191.15 -40.4149 31.3055 -201.864 -451.684 PRESSAVG: 913350 -17.1646 -8.33655 -86.2494 -8.33655 -88.2274 85.3757 -86.2494 85.3757 -55.8547 GPRESSAVG: 913350 -16.84 -17.2668 -81.5893 -9.36885 -85.7939 82.1779 -88.2853 91.0648 -58.4316 ENERGY: 913350 2845.2757 12613.7016 6573.7139 252.8044 -120584.6043 1349.0247 0.0000 0.0000 31893.8864 -65056.1976 310.5779 -64835.2021 -64827.7018 310.7769 -367.9808 -318.4425 460457.2026 -53.7489 -53.6885 PRESSURE: 913400 -300.965 -303.51 -81.5291 -303.51 371.495 -138.658 -81.5291 -138.658 -108.676 GPRESSURE: 913400 -139.053 -210.51 -53.2143 -221.656 395.453 -8.26622 -32.4265 -136.689 -235.38 PRESSAVG: 913400 -29.7899 7.8669 7.79285 7.8669 213.213 -74.3041 7.79285 -74.3041 -54.1597 GPRESSAVG: 913400 -26.767 25.2052 15.1197 3.26137 207.26 -59.1554 17.0599 -83.0657 -50.449 ENERGY: 913400 2913.9212 12576.7095 6584.1961 239.7091 -120911.9878 1381.0734 0.0000 0.0000 32127.8974 -65088.4810 312.8567 -64864.8769 -64869.8321 311.9055 -12.7154 7.0066 460076.0740 43.0878 43.3482 PRESSURE: 913450 -37.6471 160.832 -75.5458 160.832 -35.8791 -57.4896 -75.5458 -57.4896 -189.629 GPRESSURE: 913450 29.1776 170.04 15.0647 107.493 -44.4125 -118.147 -176.986 -49.1158 -81.8052 PRESSAVG: 913450 44.1468 99.2684 -142.945 99.2684 164.672 136.288 -142.945 136.288 27.6603 GPRESSAVG: 913450 39.4565 92.2931 -142.005 103.846 170.862 130.8 -157.534 144.281 30.6085 ENERGY: 913450 2868.3692 12554.6695 6568.5850 269.7258 -121113.1021 1664.0007 0.0000 0.0000 31989.1923 -65198.5596 311.5060 -64975.7987 -64977.9457 312.4171 -87.7183 -32.3467 459826.7951 78.8265 80.3089 PRESSURE: 913500 -95.2508 19.9956 122.109 19.9956 -66.6381 -86.3075 122.109 -86.3075 -179.356 GPRESSURE: 913500 -111.744 -60.6363 4.82096 -40.4517 14.8463 -178.431 171.475 9.85545 -177.283 PRESSAVG: 913500 148.967 -20.582 -26.8514 -20.582 197.879 -0.227128 -26.8514 -0.227128 -7.48267 GPRESSAVG: 913500 149.532 -17.9134 -32.2963 -30.8292 194.788 0.772489 -24.5149 -7.29848 -7.66555 TIMING: 913500 CPU: 4660.13, 0.0286977/step Wall: 4660.13, 0.0286977/step, 0.705485 hours remaining, 81676 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 913500 2975.1938 12458.7774 6514.0306 244.5952 -120605.6924 1332.0898 0.0000 0.0000 31848.8221 -65232.1835 310.1391 -65004.1174 -65024.3704 311.7746 -113.7484 -91.3937 460849.7555 113.1211 112.2181 PRESSURE: 913550 223.135 -286.645 -183.242 -286.645 146.042 161.412 -183.242 161.412 163.017 GPRESSURE: 913550 256.428 -100.018 -94.8774 -309.749 208.323 192.821 -217.127 86.9441 91.5609 PRESSAVG: 913550 -127.763 20.8543 -24.8255 20.8543 -24.3903 45.5936 -24.8255 45.5936 -30.5071 GPRESSAVG: 913550 -122.335 18.2615 -30.7204 27.783 -28.4 45.9993 -10.8504 54.944 -30.0786 ENERGY: 913550 2906.2102 12529.3998 6589.3345 258.9903 -120758.7935 1423.8583 0.0000 0.0000 31889.2773 -65161.7231 310.5330 -64940.3653 -64937.8465 310.4689 177.3983 185.4375 460493.2067 -60.8869 -60.2714 PRESSURE: 913600 -327.551 -92.771 -213.431 -92.771 255.433 -134.608 -213.431 -134.608 -286.199 GPRESSURE: 913600 -319.706 -115.204 -184.347 -37.2661 231.378 -294.441 -488.121 27.5129 -206.955 PRESSAVG: 913600 17.3235 -116.916 -164.136 -116.916 71.602 8.12085 -164.136 8.12085 -93.8059 GPRESSAVG: 913600 23.0838 -106.228 -159.521 -122.939 77.5768 -1.48463 -179.62 8.42477 -96.5143 ENERGY: 913600 2916.1928 12702.3883 6563.9101 257.5706 -120852.4561 1478.0168 0.0000 0.0000 31831.2309 -65103.1467 309.9678 -64879.6983 -64886.2691 310.9327 -119.4390 -98.4277 459872.3042 -1.6268 1.3821 PRESSURE: 913650 166.883 156.184 24.643 156.184 86.8062 -59.8038 24.643 -59.8038 88.1172 GPRESSURE: 913650 138.25 199.575 -50.5888 -17.813 175.255 68.7991 37.1961 116.277 100.259 PRESSAVG: 913650 203.423 -18.6821 26.2716 -18.6821 177.044 4.40086 26.2716 4.40086 110.759 GPRESSAVG: 913650 196.494 -34.8124 20.1004 -19.5219 185.908 22.492 40.7298 -3.97009 111.091 ENERGY: 913650 2894.7943 12444.0304 6539.8132 266.1868 -121021.1871 1615.0633 0.0000 0.0000 32137.9795 -65123.3195 312.9548 -64899.2664 -64905.3435 312.4453 113.9353 137.9213 459823.0620 163.7419 164.4978 PRESSURE: 913700 -367.692 -325.843 -213.472 -325.843 205.208 -167.628 -213.472 -167.628 -516.468 GPRESSURE: 913700 -203.134 -148.345 -149.751 -303.275 5.68464 -72.3568 -63.0269 -119.909 -455.688 PRESSAVG: 913700 126.634 44.973 -30.1684 44.973 179.644 -50.321 -30.1684 -50.321 20.8529 GPRESSAVG: 913700 130.856 56.2206 -24.9101 52.5789 166.31 -60.7739 -32.2497 -23.9601 23.9407 ENERGY: 913700 2831.4442 12437.6459 6529.3271 260.4727 -120924.3239 1469.8170 0.0000 0.0000 32194.0421 -65201.5751 313.5008 -64981.0629 -64973.1460 311.9213 -226.3172 -217.7124 459828.2236 109.0436 107.0355 PRESSURE: 913750 357.941 236.355 71.3068 236.355 -55.5417 59.4762 71.3068 59.4762 -28.8228 GPRESSURE: 913750 407.909 211.866 124.378 205.743 -62.8714 -2.74182 158.399 87.9736 10.6896 PRESSAVG: 913750 -98.4851 39.6017 47.0284 39.6017 -82.6159 93.0298 47.0284 93.0298 -74.1278 GPRESSAVG: 913750 -98.265 34.1917 61.4431 42.2301 -79.7095 96.4214 47.8055 83.8539 -76.6771 ENERGY: 913750 2910.1088 12572.3561 6482.8287 270.2518 -120736.1049 1421.6222 0.0000 0.0000 31978.7223 -65100.2149 311.4040 -64875.6659 -64885.2235 311.7182 91.1920 118.5758 459858.7891 -85.0763 -84.8839 PRESSURE: 913800 277.605 -89.4621 342.025 -89.4621 -285.145 118.613 342.025 118.613 230.953 GPRESSURE: 913800 265.129 -161.478 278.88 -50.4242 -289.315 109.327 271.44 50.614 278.98 PRESSAVG: 913800 -35.7776 17.0936 -16.4083 17.0936 -270.417 122.026 -16.4083 122.026 64.2547 GPRESSAVG: 913800 -42.8719 8.59426 -31.2899 15.7747 -269.404 116.708 -14.4835 122.506 67.2929 ENERGY: 913800 2857.4602 12633.1559 6533.1182 263.3545 -120647.3894 1331.8549 0.0000 0.0000 31870.0228 -65158.4228 310.3455 -64939.9088 -64923.4409 311.6177 74.4710 84.9317 459544.1617 -80.6465 -81.6611 PRESSURE: 913850 346.187 81.8488 -69.0897 81.8488 -250.029 -23.4641 -69.0897 -23.4641 -513.668 GPRESSURE: 913850 334.073 120.82 32.7071 127.26 -377.294 -60.8778 -0.408951 -93.8431 -302.799 PRESSAVG: 913850 -127.662 -139.888 39.5845 -139.888 98.3491 14.4065 39.5845 14.4065 39.9036 GPRESSAVG: 913850 -131.87 -139.787 52.0364 -140.189 98.7351 11.0876 37.9782 13.9964 34.6686 ENERGY: 913850 2955.7528 12513.7780 6480.8550 242.8506 -120727.7631 1372.4021 0.0000 0.0000 31896.7962 -65265.3284 310.6062 -65043.8994 -65039.3207 311.1575 -139.1700 -115.3402 459576.1384 3.5303 0.5112 PRESSURE: 913900 320.421 -105.405 350.301 -105.405 225.051 -62.1118 350.301 -62.1118 11.615 GPRESSURE: 913900 174.172 -250.104 457.788 19.1727 282.055 -149.329 255.327 -68.6416 128.102 PRESSAVG: 913900 197.509 0.82775 -18.8057 0.82775 146.105 -18.1416 -18.8057 -18.1416 0.828352 GPRESSAVG: 913900 195.733 8.73203 -25.4644 -8.54943 145.082 -12.9849 -27.4774 -21.7883 4.37149 ENERGY: 913900 2889.7736 12545.2302 6488.9149 260.1377 -121086.0914 1688.6797 0.0000 0.0000 31946.6487 -65266.7067 311.0917 -65047.1221 -65034.9118 310.5649 185.6959 194.7764 458219.7967 114.8141 115.0623 PRESSURE: 913950 -102.543 15.022 -205.605 15.022 -81.2872 -105.649 -205.605 -105.649 -316.15 GPRESSURE: 913950 -113.542 28.5474 -178.23 56.2163 -95.5292 -166.27 -18.8568 -118.848 -196.97 PRESSAVG: 913950 43.7285 60.2755 105.159 60.2755 -13.2549 90.3725 105.159 90.3725 78.2711 GPRESSAVG: 913950 44.1952 69.5839 102.748 60.6437 -13.4172 86.5717 114.235 90.6774 75.8409 ENERGY: 913950 2917.0693 12541.0637 6505.0067 253.0722 -120947.3839 1489.4763 0.0000 0.0000 31919.7899 -65321.9059 310.8301 -65093.8709 -65114.2944 311.1915 -166.6600 -135.3472 458714.8455 36.2482 35.5396 PRESSURE: 914000 -38.3592 -54.9199 -160.149 -54.9199 368.292 -35.6206 -160.149 -35.6206 113.754 GPRESSURE: 914000 90.2225 -189.486 -86.2526 -52.433 320.61 50.3095 -361.269 -47.5598 91.0971 PRESSAVG: 914000 184.923 16.3135 -27.2676 16.3135 121.893 -56.9753 -27.2676 -56.9753 -60.9041 GPRESSAVG: 914000 190.449 4.62466 -40.7903 19.483 122.101 -51.6747 -34.951 -58.4507 -75.9534 TIMING: 914000 CPU: 4674.52, 0.0287628/step Wall: 4674.52, 0.0287628/step, 0.70309 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: 914000 2849.9025 12507.7297 6505.3003 275.7495 -120686.7693 1262.3710 0.0000 0.0000 31813.7296 -65471.9868 309.7973 -65249.6792 -65248.1110 311.0567 147.8956 167.3097 459176.7839 81.9705 78.8655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 914000 WRITING COORDINATES TO DCD FILE AT STEP 914000 WRITING COORDINATES TO RESTART FILE AT STEP 914000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 914000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 914050 -73.9754 -249.43 -539.293 -249.43 101.197 -14.6674 -539.293 -14.6674 -731.78 GPRESSURE: 914050 -10.8429 -229.864 -404.681 -95.8702 -56.3411 71.0484 -489.144 -186.547 -515.954 PRESSAVG: 914050 -8.78251 -59.1879 35.7864 -59.1879 15.6653 95.1191 35.7864 95.1191 -41.6003 GPRESSAVG: 914050 -18.5417 -52.7661 46.3255 -61.0218 8.87342 91.2223 40.0949 91.6768 -27.7737 ENERGY: 914050 2914.9247 12537.7115 6542.6324 245.9459 -120816.8493 1338.9683 0.0000 0.0000 31800.7093 -65435.9572 309.6705 -65214.1106 -65212.7517 310.9296 -234.8530 -194.3793 459332.1510 -11.5725 -12.4807 PRESSURE: 914100 415.742 -148.461 -196.448 -148.461 -49.87 -98.4539 -196.448 -98.4539 -1.47225 GPRESSURE: 914100 294.71 -71.482 -164.381 -148.138 161.757 -156.643 -282.593 -74.724 23.8738 PRESSAVG: 914100 59.6797 -60.3654 -43.4914 -60.3654 -10.5586 43.527 -43.4914 43.527 16.248 GPRESSAVG: 914100 61.0642 -67.5698 -31.9848 -57.9138 -4.56088 37.23 -58.5953 36.0365 11.1988 ENERGY: 914100 2845.8906 12486.6803 6506.0674 293.9298 -121198.4760 1479.4008 0.0000 0.0000 31958.5522 -65627.9549 311.2076 -65408.0567 -65397.4129 310.6406 121.4667 160.1137 459033.4161 21.7897 22.5674 PRESSURE: 914150 286.988 311.078 2.38264 311.078 12.1869 313.693 2.38264 313.693 -354.797 GPRESSURE: 914150 326.172 255.783 12.8863 325.904 53.8677 382.298 -0.499217 360.798 -334.103 PRESSAVG: 914150 207.298 17.5025 -19.5721 17.5025 -54.8419 107.551 -19.5721 107.551 -50.7076 GPRESSAVG: 914150 207.722 30.4538 -24.3706 10.261 -58.5194 109.664 -10.9973 123.054 -47.5793 ENERGY: 914150 2945.6759 12625.8700 6552.7414 274.7586 -121464.2639 1691.2780 0.0000 0.0000 31730.9995 -65642.9405 308.9917 -65416.1326 -65433.7567 310.5477 -18.5406 15.3122 458763.4265 33.9160 33.8744 PRESSURE: 914200 -0.788891 -232.517 -98.0815 -232.517 -49.5163 -152.42 -98.0815 -152.42 122.945 GPRESSURE: 914200 70.7602 -283.504 25.5498 -181.437 -69.1379 -212.98 -215.978 -0.00745765 84.6283 PRESSAVG: 914200 188.71 85.1852 -47.557 85.1852 255.066 90.6967 -47.557 90.6967 58.8157 GPRESSAVG: 914200 187.728 82.9624 -52.6015 91.2738 249.839 90.9991 -45.7364 92.0778 58.5464 ENERGY: 914200 2828.6947 12492.7554 6555.9163 259.0580 -121260.1584 1520.2512 0.0000 0.0000 31910.0940 -65693.3887 310.7357 -65470.2730 -65470.6334 310.0829 24.2134 28.7502 459055.8077 167.5306 165.3709 PRESSURE: 914250 57.2678 132.038 -324.951 132.038 -42.6813 46.8466 -324.951 46.8466 -222.989 GPRESSURE: 914250 14.1942 -22.1651 -264.927 117.061 20.4064 103.633 -254.97 208.175 -144.786 PRESSAVG: 914250 35.1831 -42.8802 -26.9792 -42.8802 5.59336 -77.4879 -26.9792 -77.4879 62.2511 GPRESSAVG: 914250 27.17 -45.6707 -26.3933 -51.4489 4.64039 -72.5365 -28.2884 -85.155 67.9328 ENERGY: 914250 2919.3516 12428.9850 6493.3349 260.3340 -121400.8781 1693.3224 0.0000 0.0000 31959.4604 -65646.0898 311.2164 -65423.1596 -65423.2011 310.1110 -69.4676 -36.7286 458549.1758 34.3425 33.2477 PRESSURE: 914300 89.3722 123.336 -168.809 123.336 484.997 -204.464 -168.809 -204.464 -175.586 GPRESSURE: 914300 103.263 59.5633 -182.939 162.76 429.041 -160.051 -162.85 -15.1578 -77.5106 PRESSAVG: 914300 -89.973 -41.0312 -42.3736 -41.0312 -153.478 92.802 -42.3736 92.802 7.03064 GPRESSAVG: 914300 -91.8554 -38.8707 -47.3137 -43.8023 -144.179 113.185 -36.4854 80.6086 1.74491 ENERGY: 914300 2820.8347 12546.9307 6500.8129 275.9226 -121113.4216 1387.1101 0.0000 0.0000 31978.2569 -65603.5537 311.3995 -65381.9069 -65377.7623 309.9216 132.9278 151.5979 458995.3586 -78.8068 -78.0965 PRESSURE: 914350 38.5927 -67.2153 140.32 -67.2153 110.836 71.3223 140.32 71.3223 -416.965 GPRESSURE: 914350 28.8277 57.5401 89.321 -132.662 137.891 -41.9381 -135.06 190.709 -382.506 PRESSAVG: 914350 -52.7914 41.7475 -15.3725 41.7475 325.482 2.7895 -15.3725 2.7895 50.1268 GPRESSAVG: 914350 -50.9931 38.8559 -18.9425 31.2031 322.378 -14.9904 -27.661 12.1363 48.0246 ENERGY: 914350 2901.0997 12559.7218 6552.8895 256.8129 -121180.9705 1576.4427 0.0000 0.0000 31774.5789 -65559.4250 309.4161 -65335.2992 -65336.9709 309.5489 -89.1789 -71.9291 459495.9109 107.6060 106.4699 PRESSURE: 914400 308.035 1.08684 -373.462 1.08684 201.535 -29.0069 -373.462 -29.0069 -152.974 GPRESSURE: 914400 212.84 73.6769 -340.726 -45.0356 290.365 129.433 -289.306 -182.204 -92.4849 PRESSAVG: 914400 68.6854 48.8813 -36.663 48.8813 70.5028 13.4665 -36.663 13.4665 -14.1093 GPRESSAVG: 914400 67.1909 56.4739 -38.1184 41.3027 73.9475 12.0241 -24.3201 3.371 -10.2445 ENERGY: 914400 2881.0048 12602.7703 6490.3688 270.6843 -121116.3254 1588.8941 0.0000 0.0000 31760.7770 -65521.8261 309.2817 -65296.1524 -65303.9229 309.8289 118.8652 136.9067 458934.1262 41.6930 43.6313 PRESSURE: 914450 307.657 163.677 -296.652 163.677 109.648 -11.5545 -296.652 -11.5545 338.162 GPRESSURE: 914450 341.772 369.332 -292.544 -22.365 105.503 -14.6516 -298.395 -17.9607 423.541 PRESSAVG: 914450 52.0323 5.09687 -102.684 5.09687 81.015 32.6357 -102.684 32.6357 -24.0967 GPRESSAVG: 914450 51.138 -2.81519 -93.192 16.2666 83.9979 32.3311 -107.826 36.7372 -25.6229 ENERGY: 914450 2894.8210 12471.5566 6431.6611 256.8932 -121332.8375 1706.3999 0.0000 0.0000 32043.4229 -65528.0828 312.0341 -65305.4773 -65305.6994 310.1050 251.8225 290.2722 458389.3591 36.3169 36.5043 PRESSURE: 914500 -140.728 -147.125 -67.1918 -147.125 -248.755 -54.2244 -67.1918 -54.2244 -234.974 GPRESSURE: 914500 -45.7015 19.1895 -268.454 -212.854 -278.394 -168.785 -147.359 56.1845 -220.328 PRESSAVG: 914500 52.2269 33.5369 -83.503 33.5369 11.9477 -56.3353 -83.503 -56.3353 -6.46507 GPRESSAVG: 914500 51.2582 41.0432 -93.9118 43.1228 2.09121 -54.7684 -75.0381 -50.8626 0.96823 TIMING: 914500 CPU: 4688.89, 0.0287474/step Wall: 4688.89, 0.0287474/step, 0.698721 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: 914500 2939.8714 12468.9274 6548.6999 254.5803 -120990.3436 1464.7255 0.0000 0.0000 31725.1830 -65588.3561 308.9351 -65370.2255 -65355.0287 310.1476 -208.1524 -181.4745 459376.6238 19.2365 18.1059 PRESSURE: 914550 287.292 320.039 107.93 320.039 447.07 -53.0154 107.93 -53.0154 275.257 GPRESSURE: 914550 363.832 127.172 143.945 313.354 463.472 -123.445 153.495 -46.7676 239.774 PRESSAVG: 914550 334.79 62.7034 16.6332 62.7034 9.54342 31.3218 16.6332 31.3218 154.091 GPRESSAVG: 914550 333.312 51.4532 31.2755 52.6911 17.4647 36.2976 3.69807 29.9014 141.714 ENERGY: 914550 2839.8947 12459.0426 6514.2618 247.1061 -121151.2001 1646.7147 0.0000 0.0000 31831.8555 -65612.3247 309.9738 -65391.7766 -65389.2389 309.9132 336.5399 355.6928 459360.4247 166.1416 164.1635 PRESSURE: 914600 120.808 -73.5134 -201.048 -73.5134 -171.89 87.4787 -201.048 87.4787 119.377 GPRESSURE: 914600 89.3654 56.4903 -254.901 -37.6254 -110.334 170.171 -5.5566 172.885 153.518 PRESSAVG: 914600 -120.197 137.082 -82.5773 137.082 -106.987 55.125 -82.5773 55.125 -81.7636 GPRESSAVG: 914600 -123.562 135.542 -77.2808 135.883 -104.1 53.809 -68.1557 57.7176 -80.8122 ENERGY: 914600 2789.4635 12395.2709 6533.7984 267.7307 -120902.7941 1488.2928 0.0000 0.0000 31818.6370 -65609.6009 309.8451 -65386.9195 -65392.8214 309.6457 22.7653 44.1833 459267.5208 -102.9826 -102.8246 PRESSURE: 914650 -413.899 -171.429 -33.311 -171.429 -149.658 339.704 -33.311 339.704 -27.9214 GPRESSURE: 914650 -401.446 -180.012 77.1276 -130.388 -137.067 287.33 -221.058 424.38 -9.53703 PRESSAVG: 914650 58.2048 -15.84 -43.2178 -15.84 91.0889 51.5821 -43.2178 51.5821 62.7162 GPRESSAVG: 914650 55.8585 -6.49204 -49.4038 -10.9469 88.666 47.3695 -58.3185 65.5773 69.4443 ENERGY: 914650 2937.4693 12581.4411 6533.8051 262.2364 -120942.0574 1257.1508 0.0000 0.0000 31823.1735 -65546.7811 309.8893 -65324.6528 -65328.2118 309.9042 -197.1594 -182.6836 458075.9619 70.6700 71.3229 PRESSURE: 914700 -184.14 -16.9389 -479.97 -16.9389 116.567 -86.4861 -479.97 -86.4861 -129.411 GPRESSURE: 914700 -134.247 -109.208 -276.142 0.146424 142.528 -168.546 -377.202 -160.305 -125.495 PRESSAVG: 914700 -11.7475 6.48582 -14.7787 6.48582 13.6942 -136.386 -14.7787 -136.386 -42.8264 GPRESSAVG: 914700 -14.4882 4.07603 -10.0062 -3.00058 17.3092 -131.828 -2.46683 -147.919 -44.7962 ENERGY: 914700 2835.8224 12438.2145 6503.0750 288.9661 -120834.7721 1319.7584 0.0000 0.0000 31985.4750 -65463.4608 311.4698 -65243.1118 -65239.1351 310.4587 -65.6614 -39.0711 457912.9191 -13.6266 -13.9917 PRESSURE: 914750 -41.1211 -2.29022 -62.5228 -2.29022 -267.742 -165.262 -62.5228 -165.262 -412.658 GPRESSURE: 914750 -6.69109 -144.812 -34.9849 79.1062 -275.431 -288.274 -153.644 -241.722 -336.102 PRESSAVG: 914750 -23.2358 1.67285 -94.2002 1.67285 -43.6282 31.4316 -94.2002 31.4316 -0.451614 GPRESSAVG: 914750 -16.6829 3.59629 -87.7992 6.36102 -43.3436 26.2661 -107.857 24.6673 -5.26605 ENERGY: 914750 2859.4898 12391.9133 6497.9457 258.1752 -120771.5575 1292.0004 0.0000 0.0000 31892.9721 -65579.0611 310.5690 -65357.2404 -65359.0622 310.1844 -240.5070 -206.0747 458689.1737 -22.4385 -21.7642 PRESSURE: 914800 200.617 -396.044 -160.338 -396.044 68.6862 199.341 -160.338 199.341 0.28322 GPRESSURE: 914800 161.75 -515.917 -189.381 -337.403 163.428 197.273 -151.436 151.803 14.4074 PRESSAVG: 914800 189.949 -83.352 -51.5008 -83.352 205.327 -22.7834 -51.5008 -22.7834 11.0111 GPRESSAVG: 914800 186.028 -77.9773 -64.9927 -85.7034 199.469 -20.9261 -47.3905 -24.1093 15.2387 ENERGY: 914800 2825.5225 12462.6726 6526.7068 277.0528 -120843.0320 1341.9089 0.0000 0.0000 31829.3627 -65579.8058 309.9496 -65360.7224 -65353.3708 309.5700 89.8621 113.1951 458108.4740 135.4291 133.5786 PRESSURE: 914850 -69.1494 -134.018 23.2846 -134.018 33.5589 -19.5455 23.2846 -19.5455 -150.786 GPRESSURE: 914850 -104.061 -168.394 -39.9192 -277.169 -42.4596 -61.2402 133.018 -64.3761 -41.1344 PRESSAVG: 914850 7.60122 -51.1411 -59.4805 -51.1411 -84.6565 147.815 -59.4805 147.815 -114.898 GPRESSAVG: 914850 2.458 -57.7077 -55.0616 -47.0921 -87.7786 140.374 -68.4938 141.49 -109.234 ENERGY: 914850 2846.0647 12548.4853 6539.7500 255.5999 -121185.0413 1639.3544 0.0000 0.0000 31762.8470 -65592.9400 309.3019 -65366.9132 -65384.6675 310.1013 -62.1254 -62.5515 458641.1696 -63.9846 -64.8516 PRESSURE: 914900 -224.121 5.18871 40.5374 5.18871 549.486 209.852 40.5374 209.852 8.68937 GPRESSURE: 914900 -237.765 61.0114 -9.73434 -57.8488 545.527 168.729 -112.289 131.17 123.627 PRESSAVG: 914900 73.0196 -156.984 -14.3598 -156.984 -2.16883 -5.56441 -14.3598 -5.56441 32.0725 GPRESSAVG: 914900 72.7587 -148.101 -17.1841 -166.069 5.4553 -1.60646 -10.7291 4.13612 25.2802 ENERGY: 914900 2837.6898 12395.7875 6521.2021 273.6358 -121084.5460 1545.4841 0.0000 0.0000 31768.9436 -65741.8030 309.3612 -65519.0660 -65523.4085 309.2149 111.3513 143.7965 458063.8643 34.3078 34.4981 PRESSURE: 914950 196.394 -79.6014 69.948 -79.6014 156.175 169.527 69.948 169.527 27.0358 GPRESSURE: 914950 201.21 -67.8131 46.6989 -154.949 217.816 274.569 89.1324 -29.2921 21.159 PRESSAVG: 914950 -19.4421 -66.8718 -25.9294 -66.8718 164.281 34.2914 -25.9294 34.2914 -41.8416 GPRESSAVG: 914950 -16.0387 -72.2315 -28.3798 -52.4581 156.329 44.7152 -29.8624 29.1891 -35.7077 ENERGY: 914950 2860.3337 12284.6517 6467.5706 271.3280 -121004.6896 1401.3643 0.0000 0.0000 31853.5202 -65865.9211 310.1848 -65643.7483 -65646.5004 309.5063 126.5349 146.7284 458281.8642 34.3326 34.8609 PRESSURE: 915000 -365.401 78.555 -159.709 78.555 -225 345.455 -159.709 345.455 -251.803 GPRESSURE: 915000 -370.186 174.152 -132.911 19.9109 -220.603 316.737 26.634 338.238 -204.368 PRESSAVG: 915000 5.0366 -96.2195 -190.585 -96.2195 -76.5222 78.0353 -190.585 78.0353 9.26333 GPRESSAVG: 915000 9.38894 -89.7646 -194.678 -95.7344 -80.08 72.4469 -180.005 78.0503 10.7673 TIMING: 915000 CPU: 4703.35, 0.0289205/step Wall: 4703.35, 0.0289205/step, 0.698912 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: 915000 2868.0352 12362.7839 6536.5270 269.4669 -121139.2580 1382.3030 0.0000 0.0000 31722.6482 -65997.4939 308.9104 -65779.1180 -65769.3580 308.4691 -280.7347 -265.0521 457871.2895 -20.7408 -19.9746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 915000 WRITING COORDINATES TO DCD FILE AT STEP 915000 WRITING COORDINATES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 915050 -16.875 -297.136 -58.9115 -297.136 -212.539 366.543 -58.9115 366.543 -136.94 GPRESSURE: 915050 -21.0695 -410.574 -179.177 -243.918 -208.054 288.682 52.2917 288.345 -90.1071 PRESSAVG: 915050 102.247 62.3379 -11.6475 62.3379 17.3346 -86.7386 -11.6475 -86.7386 -0.211843 GPRESSAVG: 915050 104.053 61.4547 -12.6506 61.8612 16.3393 -86.5998 -9.05756 -91.2575 -9.76197 ENERGY: 915050 2866.6657 12465.4727 6610.8742 264.1402 -121256.1230 1492.3110 0.0000 0.0000 31768.1234 -65788.5356 309.3532 -65566.1857 -65572.9317 309.0742 -122.1182 -106.4101 458330.3430 39.7900 36.8768 PRESSURE: 915100 533.078 88.0217 91.0777 88.0217 -139.186 -189.282 91.0777 -189.282 -65.4049 GPRESSURE: 915100 425.767 -75.5547 -59.6643 -20.7112 37.6284 -185.804 76.9679 -123.983 -59.427 PRESSAVG: 915100 22.2249 20.3279 -61.8044 20.3279 83.5303 59.4388 -61.8044 59.4388 18.0126 GPRESSAVG: 915100 16.9505 11.3147 -70.8468 15.5416 83.7597 65.4086 -67.0786 60.6671 23.7083 ENERGY: 915100 2902.6943 12498.6623 6529.8186 267.2573 -121135.3096 1427.8260 0.0000 0.0000 31594.2773 -65914.7737 307.6603 -65689.9201 -65698.0501 309.0023 109.4958 134.6561 458555.0135 41.2559 41.4728 PRESSURE: 915150 -100.635 -299.881 -13.7992 -299.881 -69.7961 -174.624 -13.7992 -174.624 -32.2255 GPRESSURE: 915150 -31.5879 -203.781 -10.0168 -214.905 -60.8369 -343.917 -22.0907 -82.7667 -56.185 PRESSAVG: 915150 -10.8022 -45.9411 -82.7962 -45.9411 -94.9202 -81.0244 -82.7962 -81.0244 44.0581 GPRESSAVG: 915150 -10.8746 -36.0342 -70.7265 -35.9519 -90.7903 -95.3195 -80.3826 -66.5924 41.6215 ENERGY: 915150 2937.6637 12451.1537 6499.0717 277.0968 -120977.1753 1106.9203 0.0000 0.0000 31918.5576 -65786.7114 310.8181 -65563.0105 -65567.5477 310.0987 -67.5524 -49.5366 458791.7566 -20.5548 -20.0145 PRESSURE: 915200 89.439 -176.364 149.489 -176.364 249.103 139.498 149.489 139.498 441.797 GPRESSURE: 915200 203.27 -135.567 76.1157 -302.943 269.271 62.5214 121.928 152.233 358.559 PRESSAVG: 915200 1.46026 110.814 65.4377 110.814 -235.915 32.7017 65.4377 32.7017 7.25063 GPRESSAVG: 915200 0.352217 118.265 76.7246 105.715 -234.807 29.2204 62.1874 37.7516 2.25479 ENERGY: 915200 2925.1387 12498.8477 6535.7997 287.2400 -121180.7480 1601.8483 0.0000 0.0000 31641.7319 -65690.1417 308.1224 -65464.3555 -65478.7205 309.9288 260.1131 277.0334 458485.6513 -75.7347 -77.4001 PRESSURE: 915250 103.672 -11.6076 284.73 -11.6076 -461.294 -13.9982 284.73 -13.9982 -591.031 GPRESSURE: 915250 97.5798 -41.3177 268.976 -189.822 -537.954 -68.7489 119.416 3.82037 -464.638 PRESSAVG: 915250 3.6606 -55.8212 -149.635 -55.8212 19.6181 68.955 -149.635 68.955 -5.35129 GPRESSAVG: 915250 10.0776 -64.2576 -156.544 -50.5723 14.9716 79.3496 -149.651 62.5042 -7.70142 ENERGY: 915250 2921.4423 12487.9001 6563.0106 265.5852 -121131.6197 1432.7767 0.0000 0.0000 31896.4276 -65564.4773 310.6026 -65342.3503 -65340.9682 310.1555 -316.2175 -301.6706 458068.5920 5.9758 5.7826 PRESSURE: 915300 9.15329 145.021 12.6015 145.021 -74.0753 -193.497 12.6015 -193.497 -14.4401 GPRESSURE: 915300 65.4261 26.7355 180.191 119.46 -26.9234 -105.387 -22.2264 -152.228 -3.80617 PRESSAVG: 915300 56.2059 59.6654 8.1721 59.6654 -77.9666 -50.003 8.1721 -50.003 29.7953 GPRESSAVG: 915300 54.8873 49.5879 2.07994 56.6345 -71.935 -49.6418 6.73445 -49.7073 35.1194 ENERGY: 915300 2811.0943 12519.9588 6466.5895 263.8157 -121049.1151 1397.5627 0.0000 0.0000 32096.6937 -65493.4004 312.5528 -65278.2953 -65250.5245 310.0844 -26.4540 11.5655 458171.1762 2.6782 6.0239 PRESSURE: 915350 -43.5596 155.183 -251.694 155.183 -20.7839 1.2262 -251.694 1.2262 82.5191 GPRESSURE: 915350 13.886 210.08 -345.119 251.794 -67.5432 -21.4004 -142.614 -162.362 161.242 PRESSAVG: 915350 44.9285 -31.0889 61.609 -31.0889 64.8631 -28.3066 61.609 -28.3066 -32.6937 GPRESSAVG: 915350 51.5679 -25.4605 56.8355 -35.9186 66.2367 -34.4701 63.8866 -31.7692 -39.5536 ENERGY: 915350 2972.6397 12410.5876 6573.6136 262.5458 -121246.7808 1503.9627 0.0000 0.0000 32072.9762 -65450.4550 312.3218 -65227.7974 -65226.4419 311.5546 6.0585 35.8618 458074.0706 25.6993 26.0837 PRESSURE: 915400 454.374 -34.1886 -36.448 -34.1886 100.241 -50.5807 -36.448 -50.5807 -137.291 GPRESSURE: 915400 428.166 -1.64044 1.59909 11.1871 240.48 85.1124 -47.7142 8.3586 -105.054 PRESSAVG: 915400 265.168 23.1431 -123.457 23.1431 311.527 69.7834 -123.457 69.7834 -0.0697026 GPRESSAVG: 915400 257.025 21.3983 -109.487 38.9711 316.49 76.6125 -127.551 68.0443 8.83979 ENERGY: 915400 2884.7255 12604.4883 6561.6850 269.4466 -121294.4524 1404.8255 0.0000 0.0000 32077.2428 -65492.0387 312.3634 -65268.8876 -65265.5863 311.7397 139.1080 187.8641 458576.7140 192.2084 194.1184 PRESSURE: 915450 -310.238 -515.56 -101.329 -515.56 -84.0546 281.286 -101.329 281.286 -247.959 GPRESSURE: 915450 -232.016 -450.083 -180.024 -438.08 -137.185 258.736 -53.0513 181.044 -229.615 PRESSAVG: 915450 -7.15145 -40.495 -140.701 -40.495 69.4114 -7.23497 -140.701 -7.23497 -5.86585 GPRESSAVG: 915450 -6.9237 -41.3722 -150.154 -47.5723 62.0217 -14.9333 -137.499 4.04062 -2.28135 ENERGY: 915450 2919.9251 12457.1495 6510.6964 266.0777 -120614.1640 1115.7927 0.0000 0.0000 31877.9529 -65466.5695 310.4227 -65245.4576 -65233.4115 311.3777 -214.0838 -199.6052 459115.1339 18.7980 17.6056 PRESSURE: 915500 307.709 -237.854 111.194 -237.854 436.238 243.488 111.194 243.488 322.855 GPRESSURE: 915500 206.753 -261.243 93.6756 -282.213 586.186 83.5941 167.434 218.262 333.952 PRESSAVG: 915500 59.8917 -142.233 88.4442 -142.233 209.483 -14.3312 88.4442 -14.3312 69.7858 GPRESSAVG: 915500 65.0106 -142.69 91.8351 -144.279 211.204 -7.95379 87.6129 -30.2709 58.8186 TIMING: 915500 CPU: 4717.76, 0.0288246/step Wall: 4717.76, 0.0288246/step, 0.692591 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: 915500 2882.5334 12478.8198 6566.1161 281.5091 -121062.1021 1508.8914 0.0000 0.0000 31900.2398 -65443.9925 310.6398 -65219.5593 -65221.1578 310.0452 355.6008 375.6307 458634.8474 113.0536 111.6779 PRESSURE: 915550 69.9702 -206.802 -24.4467 -206.802 -167.548 -37.5271 -24.4467 -37.5271 5.99579 GPRESSURE: 915550 96.1789 -145.667 -50.7784 -69.9433 -254.503 -74.8071 -169.482 21.2246 66.0968 PRESSAVG: 915550 124.831 50.0459 -39.3631 50.0459 -173.087 -41.252 -39.3631 -41.252 67.6901 GPRESSAVG: 915550 119.363 57.6037 -33.9507 48.0445 -173.743 -38.3393 -45.1567 -35.2763 71.8072 ENERGY: 915550 2934.5463 12557.9475 6537.7955 262.8040 -120732.1080 1428.3238 0.0000 0.0000 31653.3646 -65357.3261 308.2357 -65128.2850 -65150.6308 310.8073 -30.5273 -30.7423 459483.8097 6.4779 5.8091 PRESSURE: 915600 27.7503 -168.461 -245.813 -168.461 -213.003 -310.045 -245.813 -310.045 -207.012 GPRESSURE: 915600 99.3774 -23.946 -123.433 -67.4777 -120.441 -277.744 -111.295 -335.598 -280.325 PRESSAVG: 915600 138.5 -16.7426 -13.3091 -16.7426 169.174 -47.5659 -13.3091 -47.5659 -78.6285 GPRESSAVG: 915600 140.672 -25.4905 -32.9012 -12.5709 165.422 -42.91 -1.93317 -41.8457 -76.7294 ENERGY: 915600 2908.5939 12477.5585 6480.0576 270.5739 -120932.1508 1406.5599 0.0000 0.0000 32053.1901 -65335.6169 312.1292 -65112.5475 -65110.4791 310.6310 -130.7548 -100.4628 459530.6512 76.3487 76.4548 PRESSURE: 915650 -38.3717 124.633 99.8593 124.633 -78.181 -36.6531 99.8593 -36.6531 -151.478 GPRESSURE: 915650 -91.6781 32.1702 43.9764 26.995 93.738 -84.1321 32.8639 -52.0646 -200.76 PRESSAVG: 915650 65.4107 -22.0685 -43.4987 -22.0685 -55.9486 -140.903 -43.4987 -140.903 3.04838 GPRESSAVG: 915650 70.888 -26.1752 -36.0946 -1.85507 -55.4659 -144.195 -43.3224 -143.233 -2.55405 ENERGY: 915650 2840.1525 12458.7160 6573.2919 240.0523 -120901.0986 1417.7166 0.0000 0.0000 31955.8380 -65415.3313 311.1812 -65189.8681 -65197.6165 310.6235 -89.3435 -66.2334 459802.2603 4.1702 4.2894 PRESSURE: 915700 136.906 357.41 72.3195 357.41 -29.5459 121.799 72.3195 121.799 -417.165 GPRESSURE: 915700 157.555 268.431 -113.382 399.626 -58.0473 103.795 129.939 73.1547 -307.902 PRESSAVG: 915700 -9.34793 -22.4156 35.7687 -22.4156 5.89697 -67.1192 35.7687 -67.1192 -79.0758 GPRESSAVG: 915700 -20.2899 -17.0207 42.3899 -23.1106 4.70241 -74.9438 25.0721 -62.8561 -68.7796 ENERGY: 915700 2957.7346 12694.5353 6552.7794 262.9183 -120868.3463 1528.6172 0.0000 0.0000 31558.2960 -65313.4655 307.3100 -65087.1069 -65098.4569 309.8937 -103.2680 -69.4647 460044.4756 -27.5089 -28.1224 PRESSURE: 915750 -180.802 -257.845 -475.548 -257.845 -342.99 -95.4065 -475.548 -95.4065 78.5441 GPRESSURE: 915750 -198.156 -127.39 -385.025 -295.408 -343.754 -41.4306 -417.777 48.4066 147.348 PRESSAVG: 915750 -28.2146 30.5984 -66.306 30.5984 -51.5791 -3.51818 -66.306 -3.51818 77.9986 GPRESSAVG: 915750 -17.4403 38.5159 -78.7397 25.5317 -58.8209 3.64301 -55.9425 -6.51759 70.6571 ENERGY: 915750 2876.6188 12596.5484 6556.3328 277.2749 -120833.1002 1259.2536 0.0000 0.0000 31841.1400 -65425.9316 310.0643 -65204.6960 -65197.1346 310.4408 -148.4157 -131.5208 460228.8460 -0.5984 -1.8680 PRESSURE: 915800 7.04776 59.9276 120.035 59.9276 -258.46 234.012 120.035 234.012 275.219 GPRESSURE: 915800 48.8361 94.9507 64.8075 25.2268 -184.407 163.241 145.824 181.084 243.713 PRESSAVG: 915800 53.5652 -36.7909 -54.7489 -36.7909 33.2168 -81.3995 -54.7489 -81.3995 124.725 GPRESSAVG: 915800 49.6034 -38.4013 -40.7111 -47.4703 34.3692 -59.8248 -54.2471 -88.7422 119.971 ENERGY: 915800 2943.5934 12569.8241 6538.1851 284.2770 -120911.7419 1438.3823 0.0000 0.0000 31927.7434 -65209.7367 310.9076 -64982.5600 -64996.5916 311.1582 7.9353 36.0475 460208.7191 70.5023 67.9814 PRESSURE: 915850 -578.797 -504.912 37.936 -504.912 -249.166 62.9466 37.936 62.9466 -263.306 GPRESSURE: 915850 -481.914 -350.057 36.3394 -582.749 -242.636 139.741 -36.4903 -88.5228 -284.355 PRESSAVG: 915850 -19.9565 11.8947 -44.6135 11.8947 -149.671 95.4549 -44.6135 95.4549 -26.0084 GPRESSAVG: 915850 -9.84409 16.2012 -42.3376 15.5698 -151.817 82.6593 -53.5376 102.273 -27.6551 ENERGY: 915850 2951.6634 12453.0721 6533.6854 262.5654 -120862.5117 1343.5525 0.0000 0.0000 32091.1604 -65226.8124 312.4989 -65004.8293 -64995.4263 311.5574 -363.7563 -336.3018 459990.4248 -65.2118 -63.1052 PRESSURE: 915900 263.975 -128.589 -210.592 -128.589 -382.599 -22.5694 -210.592 -22.5694 -86.6641 GPRESSURE: 915900 213.265 -73.8334 -165.817 -176.678 -390.458 -46.0494 -187.634 -77.0296 29.7804 PRESSAVG: 915900 71.7261 -83.355 74.1101 -83.355 -125.809 -39.264 74.1101 -39.264 10.9543 GPRESSAVG: 915900 72.183 -92.4453 70.1934 -84.5189 -127.618 -21.2895 74.4922 -46.5116 12.3178 ENERGY: 915900 2857.8560 12557.7746 6551.9107 272.9734 -120443.6585 1159.8502 0.0000 0.0000 31844.9882 -65198.3054 310.1017 -64975.5667 -64969.8887 310.8919 -68.4293 -49.1376 460002.4127 -14.3762 -14.3725 PRESSURE: 915950 3.15779 21.4897 -133.186 21.4897 4.33912 -19.5765 -133.186 -19.5765 -157.755 GPRESSURE: 915950 58.0845 -26.3511 -53.0851 31.349 -74.6469 -65.5218 34.0491 -216.224 -71.7689 PRESSAVG: 915950 31.0698 14.3772 -88.0711 14.3772 -56.3818 80.2055 -88.0711 80.2055 14.9598 GPRESSAVG: 915950 28.3159 18.0429 -79.2058 11.5451 -53.7367 70.2489 -83.7536 84.4891 17.1863 ENERGY: 915950 2927.8715 12542.1355 6482.5166 256.7272 -120875.8873 1490.7107 0.0000 0.0000 32152.0984 -65023.8275 313.0923 -64802.7572 -64792.0559 312.0220 -50.0861 -29.4438 459258.3235 -3.4507 -2.7448 WRITING COORDINATES TO DCD FILE AT STEP 916000 WRITING COORDINATES TO RESTART FILE AT STEP 916000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 916000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 916000 -656.791 -270.132 36.3407 -270.132 -285.981 268.551 36.3407 268.551 -109.743 GPRESSURE: 916000 -509.929 -252.793 -7.25857 -218.185 -317.868 86.0422 70.5243 292.124 -180.503 PRESSAVG: 916000 -18.9054 -21.4886 105.826 -21.4886 -265.661 35.7531 105.826 35.7531 35.9057 GPRESSAVG: 916000 -24.8875 -18.0597 106.655 -21.3989 -264.916 29.4026 104.275 33.4683 41.427 TIMING: 916000 CPU: 4732.08, 0.0286374/step Wall: 4732.08, 0.0286374/step, 0.684115 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: 916000 2901.2608 12521.9356 6533.0677 242.1448 -120465.7094 1156.8775 0.0000 0.0000 32147.9793 -64962.4438 313.0522 -64735.6542 -64745.6082 312.5030 -350.8382 -336.1002 460669.5867 -82.8869 -82.7921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 916000 PRESSURE: 916050 24.5741 10.3278 248.839 10.3278 126.242 97.5412 248.839 97.5412 245.01 GPRESSURE: 916050 76.3137 134.913 182.213 -183.931 199.003 -59.8371 237.803 381.708 199.043 PRESSAVG: 916050 -3.4196 44.3055 -0.555487 44.3055 -26.7992 123.929 -0.555487 123.929 -72.6581 GPRESSAVG: 916050 2.59319 33.4767 -5.25931 42.3704 -24.6069 121.865 -0.321639 124.117 -76.5582 ENERGY: 916050 2890.7649 12623.1858 6495.2676 260.3978 -120897.4477 1561.7180 0.0000 0.0000 32161.8217 -64904.2920 313.1870 -64688.5322 -64656.3960 312.5776 131.9420 158.1199 460274.8986 -34.2923 -32.8573 PRESSURE: 916100 1.2308 -81.0813 -321.563 -81.0813 -106.775 -230.687 -321.563 -230.687 184.453 GPRESSURE: 916100 19.3941 -10.5872 -330.301 25.5856 27.3016 -238.365 -214.717 -174.027 145.254 PRESSAVG: 916100 65.8087 -18.0689 1.96274 -18.0689 -97.2984 -125.659 1.96274 -125.659 30.1704 GPRESSAVG: 916100 66.2484 -16.9315 10.9046 -16.7157 -96.5357 -117.349 -10.4481 -120.916 26.9457 ENERGY: 916100 2921.4268 12509.8036 6536.4198 251.3257 -120592.0034 1299.9201 0.0000 0.0000 32066.3136 -65006.7938 312.2570 -64788.6629 -64764.9095 311.7456 26.3030 63.9831 460435.2161 -0.4398 -1.1139 PRESSURE: 916150 150.467 165.964 154.763 165.964 279.002 -18.633 154.763 -18.633 -91.5737 GPRESSURE: 916150 121.862 57.3673 29.4144 173.404 199.072 -97.2405 196.61 -148.866 35.0929 PRESSAVG: 916150 26.6781 -46.6246 62.3097 -46.6246 -66.6709 -131.775 62.3097 -131.775 7.56129 GPRESSAVG: 916150 24.0695 -46.4878 45.349 -52.0336 -67.7221 -139.194 65.3251 -136.014 5.73074 ENERGY: 916150 2890.8521 12568.5437 6549.9794 259.9720 -120457.5762 1206.5824 0.0000 0.0000 31899.5459 -65082.1007 310.6330 -64859.6909 -64854.4493 310.8827 112.6318 118.6754 460680.5676 -10.8105 -12.6406 PRESSURE: 916200 -325.268 202.511 7.91837 202.511 130.1 63.813 7.91837 63.813 211.922 GPRESSURE: 916200 -351.033 240.91 88.8963 212.833 234.73 17.7046 -15.3633 273.166 259.733 PRESSAVG: 916200 0.0289804 -23.2941 -112.075 -23.2941 -65.4082 52.0441 -112.075 52.0441 -75.8213 GPRESSAVG: 916200 0.349799 -32.14 -115.158 -21.8504 -66.5478 61.8637 -104.704 50.4781 -79.8002 ENERGY: 916200 2897.5857 12501.3152 6539.1679 268.2989 -120625.1400 1266.7795 0.0000 0.0000 31997.5655 -65154.4272 311.5875 -64929.2522 -64938.0227 311.2422 5.5845 47.8099 460510.4320 -47.0668 -48.6660 PRESSURE: 916250 33.9798 -369.581 0.716228 -369.581 -46.7512 63.7431 0.716228 63.7431 265.747 GPRESSURE: 916250 140.705 -287.574 -19.8675 -155.978 -51.6402 192.469 23.3136 -11.111 248.377 PRESSAVG: 916250 72.5255 -100.612 -126.088 -100.612 -38.2003 80.3773 -126.088 80.3773 63.42 GPRESSAVG: 916250 71.7932 -91.8852 -129.367 -95.7211 -33.0594 80.6098 -131.13 80.9618 62.079 ENERGY: 916250 2854.0531 12475.5371 6551.7749 269.4919 -120946.5193 1631.9365 0.0000 0.0000 31989.6693 -65174.0565 311.5106 -64950.8938 -64952.1429 311.3446 84.3253 112.4807 459862.2758 32.5817 33.6042 PRESSURE: 916300 -395.016 -158.976 -138.764 -158.976 -366.949 187.379 -138.764 187.379 -315.67 GPRESSURE: 916300 -391.269 -178.741 -303.093 -167.878 -428.8 182.712 -61.8544 195.569 -221.28 PRESSAVG: 916300 -62.0597 -9.43713 -193.631 -9.43713 -59.1876 22.3373 -193.631 22.3373 27.3368 GPRESSAVG: 916300 -66.7756 2.59565 -203.439 -18.0116 -63.8513 16.8921 -187.302 24.3761 31.3153 ENERGY: 916300 2922.5076 12441.9737 6584.1841 264.0039 -120813.3058 1456.4535 0.0000 0.0000 31791.2542 -65352.9287 309.5785 -65129.5363 -65128.1661 310.8418 -359.2115 -347.1165 460815.9781 -31.3035 -33.1039 PRESSURE: 916350 -21.0315 30.124 -471.144 30.124 163.63 -101.936 -471.144 -101.936 225.299 GPRESSURE: 916350 113.72 84.825 -450.595 -116.804 152.65 -125.481 -502.692 -212.865 231.811 PRESSAVG: 916350 -43.1337 -39.0656 114.16 -39.0656 -14.6208 -170.815 114.16 -170.815 -70.6027 GPRESSAVG: 916350 -33.9249 -49.2548 118.624 -40.6716 -18.0338 -166.798 105.71 -178.132 -77.0126 ENERGY: 916350 2905.4471 12603.2488 6523.0599 260.1369 -120780.6136 1416.8980 0.0000 0.0000 31807.3028 -65264.5202 309.7348 -65037.7011 -65050.9138 310.4880 122.6324 166.0603 459704.5204 -42.7858 -42.9904 LDB: TIME 4750.3 LOAD: AVG 2.65417 MAX 2.76733 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809951 LDB: TIME 4750.3 LOAD: AVG 2.65417 MAX 2.70717 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.809951 PRESSURE: 916400 -500.918 -121.993 35.0412 -121.993 -162.155 -88.1028 35.0412 -88.1028 -595.523 GPRESSURE: 916400 -403.041 -191.638 66.5855 -126.982 -114.144 -132.122 194.725 -250.347 -717.077 PRESSAVG: 916400 85.3565 3.32364 -25.7327 3.32364 24.1129 -43.9501 -25.7327 -43.9501 32.9461 GPRESSAVG: 916400 86.8358 9.45781 -19.547 4.71246 20.5566 -35.9845 -19.3765 -45.9311 33.6398 ENERGY: 916400 2961.0967 12494.7405 6608.9679 248.3603 -120782.3250 1190.5877 0.0000 0.0000 31973.2913 -65305.2806 311.3511 -65077.1832 -65093.3074 311.1400 -419.5321 -411.4206 459356.2518 47.4718 47.0107 PRESSURE: 916450 347.289 236.751 -54.5686 236.751 439.915 -18.8746 -54.5686 -18.8746 696.936 GPRESSURE: 916450 331.743 165.98 -79.1855 268.458 373.339 86.5694 22.067 -56.9202 802.437 PRESSAVG: 916450 96.8177 -30.1588 -64.9571 -30.1588 -46.5701 -82.9831 -64.9571 -82.9831 -42.002 GPRESSAVG: 916450 91.7613 -25.5738 -58.8382 -24.6566 -45.8277 -86.3917 -64.0391 -84.9361 -43.6725 ENERGY: 916450 2890.5578 12481.2737 6568.2809 241.9911 -121123.5283 1558.0775 0.0000 0.0000 31986.0790 -65397.2684 311.4756 -65175.6922 -65163.4237 310.9200 494.7135 502.5064 458295.9223 2.7485 0.7537 PRESSURE: 916500 134.907 -50.8759 4.23927 -50.8759 71.3818 71.7807 4.23927 71.7807 508.364 GPRESSURE: 916500 224.617 -137.761 -40.8254 -157.691 32.9303 108.821 79.103 195.199 474.882 PRESSAVG: 916500 -20.8435 43.5476 -76.1401 43.5476 -101.053 -25.8477 -76.1401 -25.8477 -47.6091 GPRESSAVG: 916500 -15.9374 37.1295 -90.4036 38.7338 -101.203 -18.0166 -79.6865 -33.4759 -50.0333 TIMING: 916500 CPU: 4746.46, 0.0287523/step Wall: 4746.46, 0.0287523/step, 0.682867 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: 916500 2856.6300 12573.5601 6520.2919 260.2145 -120713.6325 1289.6237 0.0000 0.0000 31852.2634 -65361.0488 310.1726 -65135.2620 -65137.4503 310.0720 238.2177 244.1429 458397.8814 -56.5018 -55.7247 PRESSURE: 916550 -309.883 19.4246 -89.3653 19.4246 217.024 -45.2677 -89.3653 -45.2677 -241.673 GPRESSURE: 916550 -334.126 183.077 -166.325 -6.55133 290.039 -30.7097 -3.68681 -27.7602 -170.34 PRESSAVG: 916550 3.95753 -54.3916 -6.1697 -54.3916 187.038 26.5736 -6.1697 26.5736 15.0248 GPRESSAVG: 916550 -4.83751 -56.2585 -8.57709 -56.7738 193.303 20.6612 -0.118565 34.6235 15.6361 ENERGY: 916550 2909.2619 12496.8226 6551.3091 233.8247 -121063.8393 1622.1906 0.0000 0.0000 31894.0109 -65356.4194 310.5791 -65129.6975 -65138.9095 310.9875 -111.5106 -71.4758 459197.1096 68.6734 68.0338 PRESSURE: 916600 102.187 183.271 285.411 183.271 -34.3624 179.451 285.411 179.451 359.384 GPRESSURE: 916600 87.7112 63.113 177.753 299.311 -4.49915 264.437 220.399 172.196 404.381 PRESSAVG: 916600 -7.10112 1.41526 9.50633 1.41526 161.445 171.097 9.50633 171.097 35.4558 GPRESSAVG: 916600 -6.03247 8.68132 14.4696 3.5344 158.626 156.835 10.4833 159.183 43.6362 ENERGY: 916600 2837.7574 12554.6859 6556.2798 262.3611 -120888.9504 1386.2228 0.0000 0.0000 32076.5629 -65215.0805 312.3568 -64990.7132 -64993.0233 310.6145 142.4028 162.5312 459489.2547 63.2667 65.4099 PRESSURE: 916650 18.2571 83.325 -295.16 83.325 -246.111 -122.972 -295.16 -122.972 15.949 GPRESSURE: 916650 48.5523 194.043 -263.384 73.1688 -239.208 -34.5985 -169.148 -90.188 32.1423 PRESSAVG: 916650 3.1037 174.15 -98.5078 174.15 116.257 -15.0792 -98.5078 -15.0792 116.493 GPRESSAVG: 916650 8.18891 163.464 -99.2852 175.374 110.769 -10.4211 -104.558 0.4227 112.746 ENERGY: 916650 2858.1881 12644.4128 6514.2736 254.4496 -120911.1307 1391.3050 0.0000 0.0000 32186.1949 -65062.3068 313.4243 -64834.7834 -64851.6107 311.6985 -70.6351 -52.8379 459918.7503 78.6179 77.2348 PRESSURE: 916700 -174.328 117.091 -133.612 117.091 68.1711 226.571 -133.612 226.571 -495.789 GPRESSURE: 916700 -107.612 123.052 -186.191 219.378 115.933 215.118 78.0741 189.96 -538.657 PRESSAVG: 916700 127.682 -10.5876 -34.6593 -10.5876 290.536 46.9356 -34.6593 46.9356 -6.38834 GPRESSAVG: 916700 128.518 -6.43754 -36.6134 -6.83076 296.321 49.8408 -30.972 47.8008 -11.2445 ENERGY: 916700 2938.6101 12536.9542 6589.4542 264.0622 -120937.9347 1429.0980 0.0000 0.0000 32039.7799 -65139.9762 311.9986 -64914.7051 -64920.5141 311.9904 -200.6484 -176.7786 459508.8954 137.2765 137.8649 PRESSURE: 916750 -116.746 -126.958 -20.9253 -126.958 125.387 -321.659 -20.9253 -321.659 -347.91 GPRESSURE: 916750 -94.0078 -125.856 -40.8159 -155.379 108.259 -215.634 -148.805 -357.066 -318.397 PRESSAVG: 916750 -1.79918 79.7788 49.2028 79.7788 126.415 18.7504 49.2028 18.7504 55.4495 GPRESSAVG: 916750 -5.85058 76.0468 46.9908 90.3241 118.82 20.3253 51.4281 16.2608 59.2757 ENERGY: 916750 2932.3703 12561.1029 6577.0550 262.9052 -120995.3383 1488.8763 0.0000 0.0000 32113.0250 -65060.0037 312.7118 -64834.6003 -64841.8662 312.6047 -113.0895 -101.3819 459786.2933 60.0217 57.4150 PRESSURE: 916800 271.6 39.0283 -340.089 39.0283 161.187 269.656 -340.089 269.656 437.754 GPRESSURE: 916800 310.008 20.8836 -374.536 -81.7775 207.766 241.042 -296.493 226.528 420.129 PRESSAVG: 916800 34.2208 -23.8349 -166.37 -23.8349 72.7535 94.5583 -166.37 94.5583 82.0552 GPRESSAVG: 916800 35.6161 -31.3384 -171.14 -31.1342 76.6285 97.0982 -171.243 89.406 87.6033 ENERGY: 916800 2890.0072 12483.1348 6569.1930 265.8054 -120817.5316 1526.2021 0.0000 0.0000 31946.0974 -65137.0917 311.0863 -64918.4598 -64899.7935 311.8285 290.1800 312.6340 458848.4803 63.0098 66.6160 PRESSURE: 916850 197.947 -88.8353 68.4035 -88.8353 33.1391 84.3751 68.4035 84.3751 -428.645 GPRESSURE: 916850 217.4 -155.269 -8.08424 -34.8071 28.868 25.1067 149.822 7.31297 -360.733 PRESSAVG: 916850 -146.428 64.6279 54.4899 64.6279 87.7649 -15.6704 54.4899 -15.6704 -74.4457 GPRESSAVG: 916850 -144.069 67.6116 66.6936 66.1933 81.4674 -30.9286 56.0167 -0.301621 -73.8625 ENERGY: 916850 2872.8798 12505.8866 6565.4853 258.5120 -120702.5174 1338.8789 0.0000 0.0000 32005.8632 -65155.0115 311.6683 -64933.2550 -64927.8048 311.0117 -65.8528 -38.1551 459319.6277 -44.3697 -45.4880 PRESSURE: 916900 -2.62839 16.8813 -317.066 16.8813 -106.292 -8.43447 -317.066 -8.43447 -360.269 GPRESSURE: 916900 115.647 93.0137 -401.044 -106.936 -75.6327 -194.48 -233.582 -47.1439 -429.203 PRESSAVG: 916900 21.9052 70.0161 21.0926 70.0161 77.2811 -59.2934 21.0926 -59.2934 3.92124 GPRESSAVG: 916900 26.6753 62.4788 19.2966 76.8809 79.3658 -62.354 23.3251 -75.9312 -2.70875 ENERGY: 916900 2881.4441 12663.5018 6550.9975 275.4650 -121023.6662 1428.6624 0.0000 0.0000 31946.3733 -65277.2221 311.0890 -65056.5400 -65045.7847 311.1984 -156.3965 -129.7296 459188.4173 34.3692 34.4441 PRESSURE: 916950 -231.935 -30.8721 -140.734 -30.8721 -602.329 176.31 -140.734 176.31 -22.9108 GPRESSURE: 916950 -182.564 -12.4601 -204.834 -129.738 -632.134 220.821 -55.1248 284.88 58.2306 PRESSAVG: 916950 -7.33113 15.0035 -121.778 15.0035 -140.8 9.62996 -121.778 9.62996 -95.5157 GPRESSAVG: 916950 -4.78662 15.0004 -134.438 -1.93298 -134.369 18.9969 -126.669 3.3935 -102.022 ENERGY: 916950 2957.3224 12546.4586 6515.4045 265.5936 -120687.5782 1292.0035 0.0000 0.0000 31765.1690 -65345.6266 309.3245 -65125.1034 -65117.2672 310.3069 -285.7251 -252.1560 459576.8670 -81.2158 -80.3925 WRITING COORDINATES TO DCD FILE AT STEP 917000 WRITING COORDINATES TO RESTART FILE AT STEP 917000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 917000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 917000 -330.403 158.493 -104.878 158.493 -213.475 -243.966 -104.878 -243.966 -206.061 GPRESSURE: 917000 -376.445 93.7709 -23.6729 205.247 -288.077 -90.4636 -84.4536 -169.695 -19.5286 PRESSAVG: 917000 -103.133 31.3818 -29.5264 31.3818 -89.8116 63.9337 -29.5264 63.9337 16.7507 GPRESSAVG: 917000 -109.818 35.6282 -26.7273 39.9961 -91.9386 67.5913 -30.3965 76.7346 19.9557 TIMING: 917000 CPU: 4760.83, 0.028755/step Wall: 4760.83, 0.028755/step, 0.678938 hours remaining, 81821 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 917000 2928.9860 12517.5943 6500.0199 250.5615 -120883.9740 1324.9694 0.0000 0.0000 31996.0258 -65365.8171 311.5725 -65143.3020 -65143.8002 309.8701 -249.9798 -228.0167 459402.6640 -58.7313 -60.6002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 917000 PRESSURE: 917050 -274.414 -131.829 84.1167 -131.829 -169.315 236.612 84.1167 236.612 267.176 GPRESSURE: 917050 -240 -1.5927 100.543 -214.706 -140.265 149.356 60.9136 156.755 257.342 PRESSAVG: 917050 -82.1506 -100.521 11.868 -100.521 -2.1451 22.3674 11.868 22.3674 -42.6914 GPRESSAVG: 917050 -79.4878 -96.6238 14.7645 -106.494 -2.51415 19.6884 8.10849 22.8186 -42.4547 ENERGY: 917050 2906.1315 12583.6172 6617.1572 259.7241 -120720.2821 1161.5606 0.0000 0.0000 31816.2760 -65375.8156 309.8221 -65152.2256 -65159.1073 310.4124 -58.8511 -40.9743 459500.1293 -42.3290 -41.4856 PRESSURE: 917100 -226.188 143.105 -60.5999 143.105 59.059 -43.0936 -60.5999 -43.0936 -348.131 GPRESSURE: 917100 -157.705 222.779 -152.613 81.2245 100.919 -107.529 -87.9026 -1.64213 -406.456 PRESSAVG: 917100 -97.9282 42.1754 -119.995 42.1754 -159.443 65.9479 -119.995 65.9479 -42.8489 GPRESSAVG: 917100 -93.308 38.0304 -125.078 45.1562 -163.058 66.0121 -112.796 62.7555 -51.0401 ENERGY: 917100 2971.8678 12571.2256 6593.0338 279.9380 -121183.5533 1530.2633 0.0000 0.0000 31893.1694 -65344.0552 310.5709 -65120.5183 -65127.4062 311.0819 -171.7533 -154.4142 458860.4485 -100.0734 -102.4686 PRESSURE: 917150 388.621 42.0134 73.4645 42.0134 255.125 -236.474 73.4645 -236.474 -298.683 GPRESSURE: 917150 330.309 59.7697 209.174 29.9897 198.185 -317.262 245.304 -129.816 -150.006 PRESSAVG: 917150 -76.1293 14.9597 -56.4288 14.9597 189.982 16.735 -56.4288 16.735 49.4495 GPRESSAVG: 917150 -83.7384 7.93168 -60.1126 21.836 187.061 17.4347 -47.113 21.2989 50.6176 ENERGY: 917150 2917.0677 12589.9916 6564.2528 271.3213 -120901.6416 1152.5005 0.0000 0.0000 32155.5177 -65250.9901 313.1256 -65029.6206 -65024.6040 312.0288 115.0210 126.1627 458702.7082 54.4341 51.3132 PRESSURE: 917200 -176.219 -60.2847 -6.67242 -60.2847 -17.1133 -6.49236 -6.67242 -6.49236 -468.825 GPRESSURE: 917200 -159.763 134.129 4.35728 -103.739 8.25239 71.9597 -68.2687 -65.3493 -405.864 PRESSAVG: 917200 -104.012 68.8058 16.7254 68.8058 -88.1431 -58.2971 16.7254 -58.2971 -24.5274 GPRESSAVG: 917200 -106.875 65.8421 23.7973 65.984 -88.4946 -53.3798 10.7708 -57.3279 -20.1812 ENERGY: 917200 2987.4612 12355.4652 6579.2571 273.9586 -120879.0188 1293.3290 0.0000 0.0000 32113.7929 -65275.7548 312.7193 -65055.5403 -65043.7489 312.6969 -220.7191 -185.7916 458941.3004 -72.2276 -71.8503 PRESSURE: 917250 13.8586 337.539 6.65834 337.539 320.733 -84.8767 6.65834 -84.8767 -300.246 GPRESSURE: 917250 108.02 181.038 75.169 435.783 344.43 -21.4811 -123.939 -132.658 -355.526 PRESSAVG: 917250 82.1431 26.3741 33.4711 26.3741 59.002 59.7678 33.4711 59.7678 -0.438539 GPRESSAVG: 917250 81.5585 38.7816 25.4252 28.6888 58.0921 59.518 44.9336 67.8795 -0.85048 ENERGY: 917250 2895.8442 12601.6047 6557.1621 249.5978 -121143.9820 1635.0499 0.0000 0.0000 31835.2475 -65369.4758 310.0069 -65143.7145 -65152.7797 310.8211 11.4485 32.3081 458902.2261 46.9022 46.2667 PRESSURE: 917300 481.828 -115.869 307.258 -115.869 489.092 310.568 307.258 310.568 416.606 GPRESSURE: 917300 426.573 -159.328 253.574 -217.866 575.441 373.916 215.654 85.4998 470.968 PRESSAVG: 917300 282.599 -0.238217 -104.943 -0.238217 30.9841 48.9009 -104.943 48.9009 20.1566 GPRESSAVG: 917300 280.655 -2.83825 -109.933 -7.34776 40.2589 51.8576 -99.0536 42.1826 19.9584 ENERGY: 917300 2876.1582 12681.4292 6526.7951 246.5105 -121252.1338 1634.3897 0.0000 0.0000 31913.8008 -65373.0503 310.7718 -65151.6500 -65147.5884 311.5364 462.5087 490.9940 458788.2489 111.2467 113.6241 PRESSURE: 917350 -312.664 -175.586 -113.705 -175.586 116.514 -211.554 -113.705 -211.554 -479.044 GPRESSURE: 917350 -319.507 -191.118 -44.0341 73.4898 87.1865 -111.641 45.7674 -177.076 -327.045 PRESSAVG: 917350 193.26 24.8593 12.8171 24.8593 191.985 114.348 12.8171 114.348 -33.4454 GPRESSAVG: 917350 198.902 16.7522 23.7908 32.6673 183.632 123.27 -2.73629 109.81 -34.7075 ENERGY: 917350 2970.8162 12497.3851 6548.3663 267.4852 -121137.3303 1522.4798 0.0000 0.0000 31936.2878 -65394.5100 310.9908 -65168.1799 -65182.1988 311.5045 -225.0649 -186.4551 458835.4922 117.2665 115.9422 PRESSURE: 917400 380.08 283.131 -113.385 283.131 -127.058 -52.6562 -113.385 -52.6562 100.549 GPRESSURE: 917400 341.753 248.237 -163.719 307.115 -57.9255 -88.2897 -272.522 10.4176 145.297 PRESSAVG: 917400 139.271 -23.2394 -10.725 -23.2394 59.9936 -44.1156 -10.725 -44.1156 58.8584 GPRESSAVG: 917400 139.098 -16.3629 -10.2419 -17.0716 56.4814 -50.0446 -23.2278 -30.3687 62.1682 ENERGY: 917400 2919.7959 12664.8741 6530.4252 259.1811 -121364.1688 1685.9536 0.0000 0.0000 31872.0747 -65431.8643 310.3655 -65207.4183 -65217.4960 311.5974 117.8571 143.0416 459177.7604 86.0409 85.9160 PRESSURE: 917450 366.06 5.69788 -97.515 5.69788 277.559 254.016 -97.515 254.016 -46.436 GPRESSURE: 917450 408.414 96.5616 -174.858 21.1955 279.283 311.621 24.2848 322.736 2.1765 PRESSAVG: 917450 250.602 127.009 -3.47476 127.009 -6.46316 111.62 -3.47476 111.62 85.5449 GPRESSAVG: 917450 249.45 129.98 -8.56586 118.973 -3.93709 115.226 5.98239 105.584 84.343 ENERGY: 917450 2935.5674 12561.2238 6565.3017 273.4431 -121217.2504 1618.1780 0.0000 0.0000 31852.1766 -65411.3599 310.1717 -65188.8674 -65194.0985 311.3817 199.0608 229.9580 459857.2934 109.8947 109.9521 PRESSURE: 917500 88.0695 -542.335 -205.974 -542.335 -247.149 -65.1734 -205.974 -65.1734 -601.97 GPRESSURE: 917500 68.7943 -445.592 -182.362 -332.301 -150.648 -97.4656 -16.9044 -68.3483 -564.435 PRESSAVG: 917500 119.885 20.4498 78.0641 20.4498 -41.6219 36.8326 78.0641 36.8326 -70.6248 GPRESSAVG: 917500 122.153 20.4514 74.3023 25.961 -40.6991 44.9919 81.7992 52.4132 -70.2918 TIMING: 917500 CPU: 4775.18, 0.0286954/step Wall: 4775.18, 0.0286954/step, 0.673544 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: 917500 2903.5220 12570.6559 6550.4945 272.5358 -120867.7148 1262.0767 0.0000 0.0000 31900.7759 -65407.6540 310.6450 -65183.0077 -65193.6891 310.8731 -253.6833 -215.4296 460573.3729 2.5462 3.7207 PRESSURE: 917550 -549.959 187.588 -46.3094 187.588 -43.8913 -89.7268 -46.3094 -89.7268 491.474 GPRESSURE: 917550 -564.568 248.295 72.4488 100.83 -13.9982 -169.72 -144.808 -129.474 552.86 PRESSAVG: 917550 -89.5918 65.1428 -65.0977 65.1428 -112.982 19.7573 -65.0977 19.7573 40.1965 GPRESSAVG: 917550 -90.8205 68.3079 -60.1778 54.6848 -111.855 20.6057 -63.7822 17.4282 38.4776 ENERGY: 917550 2885.9756 12558.4033 6536.4742 253.5535 -121001.3114 1549.6893 0.0000 0.0000 31867.1594 -65350.0560 310.3176 -65129.5848 -65126.3953 310.5111 -34.1256 -8.5688 460314.4752 -54.1257 -54.7325 PRESSURE: 917600 -59.663 380.892 84.6432 380.892 -210.318 31.7764 84.6432 31.7764 -137.116 GPRESSURE: 917600 -67.2882 481.75 1.14567 320.308 -12.4958 -102.439 183.836 -89.967 -205.909 PRESSAVG: 917600 -132.663 24.5282 30.6136 24.5282 38.794 -17.6463 30.6136 -17.6463 -25.6014 GPRESSAVG: 917600 -128.828 18.0901 24.3254 27.6845 46.8518 -13.0937 21.6006 -24.8812 -31.2355 ENERGY: 917600 2887.7008 12558.8578 6572.2180 252.3607 -120886.6084 1394.1659 0.0000 0.0000 31749.8353 -65471.4699 309.1751 -65247.6394 -65255.0789 310.3637 -135.6989 -95.2311 460468.0080 -39.8234 -37.7373 PRESSURE: 917650 4.95109 -84.5768 -105.33 -84.5768 -331.354 25.5947 -105.33 25.5947 -6.40972 GPRESSURE: 917650 -50.4826 115.218 -68.5978 -77.5161 -208.633 -27.6434 -91.0567 38.7853 -14.0395 PRESSAVG: 917650 -57.9591 55.9402 0.602836 55.9402 26.1312 44.8395 0.602836 44.8395 -18.2449 GPRESSAVG: 917650 -60.3674 65.566 -3.96881 51.6023 19.8033 49.2195 2.46053 42.5385 -10.5069 ENERGY: 917650 2940.3932 12397.2116 6531.2927 259.3379 -121226.4741 1577.1392 0.0000 0.0000 32009.2820 -65511.8175 311.7016 -65293.8929 -65277.9408 310.6582 -110.9376 -91.0518 460186.6244 -16.6909 -17.0237 PRESSURE: 917700 -75.345 -70.7667 312.538 -70.7667 -60.2658 -137.944 312.538 -137.944 108.025 GPRESSURE: 917700 139.168 -10.9239 275.981 -109.24 -38.1745 -88.6744 399.818 -58.1461 -55.4478 PRESSAVG: 917700 142.549 4.40647 54.261 4.40647 115.221 -60.9361 54.261 -60.9361 59.0723 GPRESSAVG: 917700 149.935 11.6091 51.5202 4.99735 113.592 -63.2635 63.2657 -56.6892 53.6101 ENERGY: 917700 2850.2457 12540.3906 6584.1548 246.2152 -121086.6657 1599.4632 0.0000 0.0000 31718.8351 -65547.3610 308.8733 -65321.7324 -65337.4173 310.0881 -9.1952 15.1817 460490.8861 105.6140 105.7124 PRESSURE: 917750 -180.885 121.834 54.5045 121.834 -266.285 133.102 54.5045 133.102 116.2 GPRESSURE: 917750 -185.115 152.285 40.7397 28.9237 -317.456 224.591 208.807 77.7013 297.194 PRESSAVG: 917750 40.7404 89.738 19.2895 89.738 52.2089 -11.778 19.2895 -11.778 -48.1379 GPRESSAVG: 917750 33.9964 89.0926 22.0716 75.2359 56.2737 -20.438 8.62158 -10.6527 -41.7422 ENERGY: 917750 2892.1485 12450.1482 6546.6776 269.1167 -120832.9530 1429.8988 0.0000 0.0000 31772.1401 -65472.8231 309.3923 -65256.9231 -65235.7456 310.3679 -110.3231 -68.4591 460157.8626 14.9371 16.1759 PRESSURE: 917800 -213.946 -104.277 114.933 -104.277 -29.6733 100.575 114.933 100.575 -129.515 GPRESSURE: 917800 -192.849 -147.415 154.026 -9.41225 9.03793 153.485 229.653 62.3277 -148.922 PRESSAVG: 917800 -34.3768 73.3466 85.7341 73.3466 -6.10166 40.2498 85.7341 40.2498 59.0602 GPRESSAVG: 917800 -40.8079 60.2273 82.1864 91.4559 -3.23778 54.7402 85.7875 33.715 59.6796 ENERGY: 917800 2869.2818 12620.9269 6506.8175 243.5989 -120857.3535 1378.8445 0.0000 0.0000 31758.5618 -65479.3222 309.2601 -65260.2330 -65252.6741 309.6589 -124.3781 -110.9111 459984.2429 6.1939 5.2113 PRESSURE: 917850 -37.3083 143.99 -225.579 143.99 53.2495 467.688 -225.579 467.688 -4.63187 GPRESSURE: 917850 37.5788 200.057 -307.302 161.719 15.8262 440.167 -173.298 438.486 64.2609 PRESSAVG: 917850 -224.402 -71.4596 -25.4559 -71.4596 -33.3125 28.2085 -25.4559 28.2085 -57.7292 GPRESSAVG: 917850 -218.193 -56.5002 -22.1993 -78.5074 -33.4822 24.2635 -22.8306 41.8047 -59.3035 ENERGY: 917850 2903.9792 12461.5656 6529.4372 248.8275 -120946.9868 1391.8174 0.0000 0.0000 32044.1949 -65367.1650 312.0416 -65150.4328 -65136.0783 310.1415 3.7698 39.2220 460346.9225 -105.1479 -103.6595 PRESSURE: 917900 373.882 130.793 -92.4334 130.793 20.3075 197.882 -92.4334 197.882 63.7872 GPRESSURE: 917900 355.117 1.24297 -40.092 148.06 52.3661 163.468 -24.0551 206.215 153.366 PRESSAVG: 917900 142.199 138.678 -10.0915 138.678 -31.9066 128.177 -10.0915 128.177 -23.5258 GPRESSAVG: 917900 141.519 128.331 -18.2035 150.869 -32.5015 131.25 -13.2691 131.157 -20.865 ENERGY: 917900 2867.3523 12478.0321 6558.5874 269.7555 -120607.0039 1359.7222 0.0000 0.0000 31705.6642 -65367.8900 308.7450 -65149.0806 -65142.8915 310.2797 152.6590 186.9499 460337.9170 28.9221 29.3842 PRESSURE: 917950 302.069 -61.4812 242.204 -61.4812 387.186 134.948 242.204 134.948 109.961 GPRESSURE: 917950 410.684 -48.0604 380.962 -60.7342 328.77 94.8389 282.037 233.464 178.725 PRESSAVG: 917950 -7.2059 40.0121 51.0504 40.0121 35.4897 43.8247 51.0504 43.8247 18.3165 GPRESSAVG: 917950 1.75084 43.5208 61.2075 30.3166 37.999 41.4168 50.2719 43.1613 6.93109 ENERGY: 917950 2872.1494 12455.7952 6514.6586 276.5294 -120805.0549 1474.2822 0.0000 0.0000 31708.6251 -65503.0149 308.7738 -65285.3537 -65273.1305 309.4509 266.4053 306.0596 461045.7138 15.5334 15.5603 PRESSURE: 918000 -249.117 233.827 -119.46 233.827 -296.622 31.9217 -119.46 31.9217 157.957 GPRESSURE: 918000 -275.467 88.7953 1.27361 284.686 -247.791 74.6054 -123.018 72.946 210.363 PRESSAVG: 918000 -30.023 -1.85495 -26.9084 -1.85495 28.1502 111.201 -26.9084 111.201 -56.8817 GPRESSAVG: 918000 -41.1021 -4.85659 -34.8937 7.44048 22.395 105.443 -31.2174 102.299 -44.9238 TIMING: 918000 CPU: 4789.49, 0.0286079/step Wall: 4789.49, 0.0286079/step, 0.667517 hours remaining, 81822 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 918000 2841.0108 12471.1031 6519.6281 288.6617 -120933.5609 1351.9741 0.0000 0.0000 31943.3583 -65517.8247 311.0596 -65295.4834 -65302.5020 309.4472 -129.2608 -104.2985 461084.5885 -19.5848 -21.2103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 918000 WRITING COORDINATES TO DCD FILE AT STEP 918000 WRITING COORDINATES TO RESTART FILE AT STEP 918000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 918000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 918050 70.4316 -4.64524 94.0985 -4.64524 145.902 154.28 94.0985 154.28 -447.818 GPRESSURE: 918050 69.2224 -114.028 86.5077 -17.6271 166.356 -34.2535 -58.6931 46.7149 -413.29 PRESSAVG: 918050 78.5357 4.89228 73.23 4.89228 -9.18057 69.5958 73.23 69.5958 5.88295 GPRESSAVG: 918050 73.9505 4.19406 77.9573 6.82546 -2.57348 72.0858 75.1306 76.619 8.65612 ENERGY: 918050 2930.9603 12374.5574 6488.9319 255.1079 -120809.0096 1501.9007 0.0000 0.0000 31799.4565 -65458.0948 309.6583 -65237.5758 -65236.8998 310.7227 -77.1617 -59.2372 460978.0493 25.0794 26.6777 PRESSURE: 918100 -549.584 -120.288 -99.024 -120.288 -20.9783 97.6924 -99.024 97.6924 -715.138 GPRESSURE: 918100 -386.981 -94.7272 21.5004 -156.644 -4.02158 132.874 -19.2912 75.6588 -793.308 PRESSAVG: 918100 -3.77484 2.06893 -56.3584 2.06893 124.698 99.6807 -56.3584 99.6807 52.0063 GPRESSAVG: 918100 -3.10565 12.0035 -57.5732 -4.68468 117.884 95.1511 -66.1389 91.7657 56.4904 ENERGY: 918100 2915.9487 12438.5091 6501.3325 261.4634 -120744.1901 1294.5392 0.0000 0.0000 31949.6933 -65382.7039 311.1213 -65164.2025 -65153.5066 310.0560 -428.5667 -394.7700 461062.1536 57.6432 57.0897 PRESSURE: 918150 161.241 -123.75 436.134 -123.75 -102.088 194.594 436.134 194.594 271.713 GPRESSURE: 918150 235.011 -97.0506 418.762 -122.209 0.547521 243.74 367.125 52.2014 166.36 PRESSAVG: 918150 148.176 22.2204 191.157 22.2204 61.9179 -1.05393 191.157 -1.05393 -53.0867 GPRESSAVG: 918150 149.856 12.4253 183.041 29.6417 77.9951 7.89345 202.165 2.94499 -65.6701 ENERGY: 918150 2905.1695 12571.7061 6518.3152 256.0998 -121084.5987 1478.0050 0.0000 0.0000 31972.5797 -65382.7236 311.3442 -65162.2892 -65155.1772 311.4649 110.2886 133.9728 460671.5607 52.3357 54.0603 PRESSURE: 918200 377.53 213.328 -178.362 213.328 141.171 -240.89 -178.362 -240.89 -304.871 GPRESSURE: 918200 333.735 384.069 -271.113 181.384 121.204 -275.696 -240.49 -219.74 -174.043 PRESSAVG: 918200 130.084 -18.3385 124.343 -18.3385 -87.6596 3.07699 124.343 3.07699 -113.177 GPRESSAVG: 918200 116.302 -18.0862 133.947 -16.5518 -92.7005 -0.327124 119.98 -0.521037 -103.876 ENERGY: 918200 2904.0800 12510.4987 6467.8373 252.5539 -120733.5696 1263.4680 0.0000 0.0000 31930.7177 -65404.4141 310.9365 -65183.9849 -65178.2380 310.0170 71.2768 93.6323 460870.7750 -23.5843 -26.7581 PRESSURE: 918250 88.1973 40.5925 116.771 40.5925 -53.0649 -180.232 116.771 -180.232 168.32 GPRESSURE: 918250 165.029 167.606 307.717 -14.8793 -106.633 -159.569 -148.647 -173.063 259.509 PRESSAVG: 918250 269.028 87.1839 -58.6248 87.1839 45.1346 136.847 -58.6248 136.847 50.0878 GPRESSAVG: 918250 272.978 89.548 -64.58 87.6428 48.9972 134.157 -57.8714 139.827 46.1254 ENERGY: 918250 2848.8815 12589.3689 6495.1855 262.6373 -120775.4479 1392.6154 0.0000 0.0000 31801.0236 -65385.7356 309.6736 -65162.7224 -65166.1039 309.6501 67.8174 105.9680 460409.2673 121.4168 122.7003 PRESSURE: 918300 -266.824 320.453 -312.845 320.453 -110.723 -70.7923 -312.845 -70.7923 87.2723 GPRESSURE: 918300 -208.479 191.543 -173.361 299.974 -159.891 -22.2857 -202.535 -55.4331 113.017 PRESSAVG: 918300 50.0112 37.8926 -72.6814 37.8926 -109.249 -16.4535 -72.6814 -16.4535 26.5618 GPRESSAVG: 918300 54.198 29.2041 -62.688 39.8849 -111.597 -23.5271 -83.0578 -20.3536 23.6842 ENERGY: 918300 2884.4595 12481.7198 6487.0174 262.5052 -120736.6886 1379.5322 0.0000 0.0000 31803.5950 -65437.8595 309.6986 -65211.7904 -65226.1862 310.3833 -96.7585 -85.1177 460407.8194 -10.8920 -11.2384 PRESSURE: 918350 -161.094 -225.451 92.9682 -225.451 -260.284 -236.009 92.9682 -236.009 -269.616 GPRESSURE: 918350 -123.521 -129.374 168.042 -172.633 -202.538 -217.613 -11.7311 -150.984 -230.301 PRESSAVG: 918350 -42.8666 123.248 66.6919 123.248 -183.771 -28.8276 66.6919 -28.8276 21.4632 GPRESSAVG: 918350 -47.9003 127.261 71.081 118.167 -184.86 -13.7862 83.0869 -29.4724 24.0095 ENERGY: 918350 2876.3814 12486.0113 6531.2060 274.4624 -120648.6483 1160.9688 0.0000 0.0000 31884.0285 -65435.5898 310.4819 -65213.9541 -65208.0578 310.2299 -230.3313 -185.4532 460210.2572 -68.3916 -69.5835 PRESSURE: 918400 188.133 -63.4013 277.631 -63.4013 142.659 6.29896 277.631 6.29896 -362.184 GPRESSURE: 918400 119.157 114.195 118.373 -148.663 134.304 -110.092 405.771 56.3398 -272.459 PRESSAVG: 918400 69.8723 5.4405 80.9147 5.4405 56.6205 53.633 80.9147 53.633 32.8327 GPRESSAVG: 918400 70.3791 9.63804 77.5508 -4.10229 52.8788 39.0913 66.4903 68.0807 33.0832 ENERGY: 918400 2957.8726 12502.6745 6598.1982 270.8951 -121066.6231 1405.9342 0.0000 0.0000 31875.0949 -65455.9537 310.3949 -65235.3056 -65226.0617 310.4676 -10.4639 -6.3327 460035.7665 53.1085 52.1137 PRESSURE: 918450 -344.826 -160.948 256.812 -160.948 317.777 252.742 256.812 252.742 -886.056 GPRESSURE: 918450 -365.508 -272.088 157.929 -324.213 277.16 392.595 386.185 45.0541 -734.207 PRESSAVG: 918450 11.1914 29.5857 85.1918 29.5857 50.6164 -7.85759 85.1918 -7.85759 8.1412 GPRESSAVG: 918450 11.6253 28.4737 85.1358 29.6772 48.4086 -0.769223 99.8102 -15.9187 -1.32854 ENERGY: 918450 2955.5048 12544.1230 6520.9543 268.0403 -120906.2221 1192.1222 0.0000 0.0000 32041.8429 -65383.6345 312.0187 -65162.8894 -65157.3221 310.9464 -304.3682 -274.1849 460226.1903 23.3163 19.5685 PRESSURE: 918500 -253.529 -121.668 263.082 -121.668 -234.47 56.5005 263.082 56.5005 -54.1631 GPRESSURE: 918500 -248.975 -167.258 180.102 -57.1784 -237.082 103.053 300.764 52.7807 12.2926 PRESSAVG: 918500 -146.24 -2.93508 98.1697 -2.93508 -171.969 123.738 98.1697 123.738 -45.5829 GPRESSAVG: 918500 -147.75 2.34086 109.281 4.86595 -176.984 126.094 91.0597 113.021 -46.2386 TIMING: 918500 CPU: 4803.88, 0.0287829/step Wall: 4803.88, 0.0287829/step, 0.667603 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: 918500 2841.9958 12510.2825 6563.2419 270.9132 -120738.9092 1294.7413 0.0000 0.0000 31802.7108 -65455.0237 309.6900 -65236.4386 -65220.6905 310.7597 -180.7204 -157.9215 459860.6572 -121.2637 -123.6574 PRESSURE: 918550 18.1999 312.157 185.819 312.157 -438.181 -6.54449 185.819 -6.54449 137.577 GPRESSURE: 918550 -19.2178 105.577 90.4716 150.273 -300.854 6.12744 224.091 -211.239 141.769 PRESSAVG: 918550 88.4528 118.246 31.0506 118.246 -88.5645 -23.0419 31.0506 -23.0419 -34.8652 GPRESSAVG: 918550 80.8585 123.576 25.4373 116.281 -91.2417 -36.9116 22.8662 -15.2926 -25.1137 ENERGY: 918550 2849.0795 12577.8834 6549.7508 266.8871 -120820.2481 1349.5294 0.0000 0.0000 31858.8316 -65368.2862 310.2365 -65146.7384 -65145.9579 310.9159 -94.1345 -59.4341 459964.0916 -11.6590 -11.8323 PRESSURE: 918600 61.477 -93.9019 -68.8152 -93.9019 156.268 -196.461 -68.8152 -196.461 311.438 GPRESSURE: 918600 116.034 -176.815 -44.8284 -4.07755 232.937 -147.332 -64.4881 -96.7082 339.156 PRESSAVG: 918600 45.1724 -25.8742 44.8947 -25.8742 114.924 9.47193 44.8947 9.47193 104.65 GPRESSAVG: 918600 47.3082 -26.1892 36.8328 -24.5741 126.922 18.0659 60.3037 8.71298 93.5607 ENERGY: 918600 2846.3746 12434.2732 6495.4630 255.1945 -121046.6767 1474.5899 0.0000 0.0000 32103.0681 -65437.7134 312.6149 -65220.7329 -65200.2976 310.6661 176.3944 229.3756 458884.5145 88.2489 89.2638 PRESSURE: 918650 32.1848 45.2055 272.045 45.2055 -185.26 200.144 272.045 200.144 -134.479 GPRESSURE: 918650 94.9864 55.8438 225.311 -74.3962 -239.52 154.4 109.757 136.146 -68.7322 PRESSAVG: 918650 77.3413 81.2518 96.5772 81.2518 -81.6441 -17.891 96.5772 -17.891 14.6525 GPRESSAVG: 918650 79.5954 89.0124 98.2907 83.6765 -95.3491 -22.0296 91.0244 -16.7366 20.7853 ENERGY: 918650 2821.0442 12379.6524 6597.6291 269.3110 -120668.2662 1268.9477 0.0000 0.0000 31749.1737 -65582.5080 309.1687 -65362.3216 -65352.6969 309.7993 -95.8513 -71.0884 460123.9283 3.4499 1.6772 PRESSURE: 918700 -74.7441 138.651 132.214 138.651 44.6929 -43.8255 132.214 -43.8255 -134.364 GPRESSURE: 918700 -60.0555 58.0845 8.62857 55.9527 99.6957 -79.7437 68.4773 -30.8308 -126.114 PRESSAVG: 918700 -46.9846 126.514 -30.7294 126.514 -7.46973 35.9113 -30.7294 35.9113 40.5604 GPRESSAVG: 918700 -43.4721 136.131 -29.4149 117.693 -3.24901 32.5459 -29.5937 27.8816 37.1627 ENERGY: 918700 2886.7429 12490.9829 6490.2633 243.1562 -120982.6059 1387.3123 0.0000 0.0000 31851.1019 -65633.0464 310.1613 -65411.3201 -65409.1644 309.4538 -54.8050 -28.8245 460495.6290 -4.6313 -3.1861 PRESSURE: 918750 115.256 21.884 250.958 21.884 -254.846 -314.012 250.958 -314.012 286.699 GPRESSURE: 918750 222.587 49.926 103.7 -40.4637 -262.778 -356.258 347.456 -377.749 266.587 PRESSAVG: 918750 -148.372 -35.2215 60.5117 -35.2215 -129.953 4.86771 60.5117 4.86771 -40.1363 GPRESSAVG: 918750 -146.272 -47.9067 59.0133 -26.8404 -127.341 4.77807 67.4788 7.0212 -43.5984 ENERGY: 918750 2806.0793 12512.9576 6512.6930 255.9450 -120684.8678 1425.0014 0.0000 0.0000 31450.2464 -65721.9450 306.2578 -65497.8394 -65507.2750 309.9547 49.0367 75.4657 460226.8493 -106.1537 -105.7373 PRESSURE: 918800 384.232 130.615 183.788 130.615 -6.87699 42.3114 183.788 42.3114 580.694 GPRESSURE: 918800 401.809 113.62 333.698 72.6094 89.0124 -24.8145 101.337 140.766 559.622 PRESSAVG: 918800 45.9163 -18.8126 6.83522 -18.8126 -133.04 11.6131 6.83522 11.6131 -36.0123 GPRESSAVG: 918800 40.9276 -20.9009 11.5098 -25.3924 -137.343 3.74708 -10.2227 17.4841 -31.8954 ENERGY: 918800 2787.3685 12386.9772 6509.3663 267.3819 -121079.7941 1543.3065 0.0000 0.0000 31759.0514 -65826.3423 309.2649 -65606.2686 -65603.1717 308.1134 319.3498 350.1479 460487.7771 -41.0452 -42.7703 PRESSURE: 918850 80.8461 113.838 -184.335 113.838 -174.231 233.66 -184.335 233.66 -154.952 GPRESSURE: 918850 63.2379 -19.8301 -272.857 241.288 -118.304 166.131 -197.038 270.555 -125.797 PRESSAVG: 918850 103.453 -90.4836 -9.22065 -90.4836 -101.115 13.0814 -9.22065 13.0814 6.99076 GPRESSAVG: 918850 105.875 -91.1289 -16.5242 -75.7663 -97.4271 10.5154 -7.95021 11.8714 -0.630623 ENERGY: 918850 2924.0664 12359.5530 6471.2294 240.1811 -121208.3505 1561.8807 0.0000 0.0000 31880.6913 -65770.7485 310.4494 -65549.2180 -65556.2211 309.7789 -82.7790 -60.2875 460678.2813 3.1094 2.6056 PRESSURE: 918900 -154.885 -165.429 -358.063 -165.429 -519.146 -4.0331 -358.063 -4.0331 -264.8 GPRESSURE: 918900 -228.313 -170.704 -351.359 -167.668 -497.093 76.2613 -329.784 41.3797 -180.901 PRESSAVG: 918900 -85.7275 87.1697 13.9607 87.1697 -172.261 69.5734 13.9607 69.5734 -51.9275 GPRESSAVG: 918900 -90.6675 81.6952 13.4306 80.1223 -173.715 72.2027 8.58304 69.7477 -46.3576 ENERGY: 918900 2878.5164 12406.7515 6491.0840 252.9856 -120776.2786 1251.1682 0.0000 0.0000 31606.2175 -65889.5553 307.7766 -65667.9934 -65673.5370 309.2068 -312.9436 -302.1023 460185.9390 -103.3055 -103.5800 PRESSURE: 918950 -223.3 6.74996 179.686 6.74996 209.615 249.834 179.686 249.834 -279.772 GPRESSURE: 918950 -60.8856 128.366 158.309 -53.1252 181.836 350.308 263.662 88.8182 -317.606 PRESSAVG: 918950 60.1738 53.6753 -4.68562 53.6753 -41.7845 138.425 -4.68562 138.425 -54.014 GPRESSAVG: 918950 57.1565 61.8478 -1.07373 59.9502 -44.4283 150.188 3.45939 125.109 -51.555 ENERGY: 918950 2870.9205 12432.4763 6469.5571 270.5986 -121292.5972 1546.4730 0.0000 0.0000 31723.0703 -65979.5015 308.9145 -65755.9267 -65768.3602 309.4076 -97.8192 -65.5518 459932.3784 -11.8749 -12.9423 PRESSURE: 919000 -426.834 300.996 89.8233 300.996 589.986 -18.7266 89.8233 -18.7266 258.731 GPRESSURE: 919000 -318.307 243.116 -51.3252 216.582 553.268 -46.0369 73.198 -61.9811 259.756 PRESSAVG: 919000 -30.3653 52.9176 69.2931 52.9176 165.794 -8.00026 69.2931 -8.00026 32.3456 GPRESSAVG: 919000 -29.866 41.7711 76.557 47.4856 162.612 -19.9942 49.3866 -1.52369 31.506 TIMING: 919000 CPU: 4818.2, 0.0286551/step Wall: 4818.2, 0.0286551/step, 0.660659 hours remaining, 81825 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 919000 2870.9844 12431.8914 6507.5836 258.6879 -121079.8859 1436.3880 0.0000 0.0000 31642.5860 -65931.7645 308.1308 -65710.9104 -65715.3934 308.2146 140.6275 164.9056 459674.0885 55.9249 54.7508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 919000 WRITING COORDINATES TO DCD FILE AT STEP 919000 WRITING COORDINATES TO RESTART FILE AT STEP 919000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 919000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 919050 -596.031 221.853 -270.012 221.853 95.6445 35.6819 -270.012 35.6819 -246.961 GPRESSURE: 919050 -525.817 248.386 -244.982 177.413 60.7911 30.6292 -311.655 115.013 -212.511 PRESSAVG: 919050 -177.861 57.1532 -26.0293 57.1532 -0.587989 87.5665 -26.0293 87.5665 -132.281 GPRESSAVG: 919050 -176.905 72.5 -32.8677 45.7736 -5.23353 90.7331 -17.0565 95.8005 -121.526 ENERGY: 919050 2922.7973 12395.7610 6457.7222 245.4946 -120965.5136 1325.7283 0.0000 0.0000 31706.7538 -65911.2563 308.7556 -65689.9872 -65694.3624 308.4294 -249.1157 -225.8455 459807.7785 -103.5766 -101.2213 PRESSURE: 919100 -233.701 -229.647 -142.586 -229.647 -285.617 54.0687 -142.586 54.0687 245.788 GPRESSURE: 919100 -137.561 -195.612 -180.669 -27.4305 -274.565 77.3693 -148.531 120.139 163.811 PRESSAVG: 919100 -54.2301 144.132 -100.696 144.132 -151.841 79.2959 -100.696 79.2959 -1.92262 GPRESSAVG: 919100 -47.9374 138.295 -90.5903 161.323 -152.44 79.6564 -103.863 77.7993 -2.97428 ENERGY: 919100 2801.3126 12346.3125 6405.8599 255.1150 -120835.4244 1201.6015 0.0000 0.0000 31888.5829 -65936.6400 310.5262 -65717.9967 -65710.2353 308.6651 -91.1766 -82.7717 459387.6570 -69.3311 -67.7838 PRESSURE: 919150 561.468 107.128 -148.789 107.128 -51.6049 1.79189 -148.789 1.79189 -546.209 GPRESSURE: 919150 468.461 106.686 -160.732 -12.7918 -66.928 11.2819 -120.275 -15.0711 -400.104 PRESSAVG: 919150 -73.174 -23.7982 -2.13791 -23.7982 2.0134 32.7562 -2.13791 32.7562 25.3487 GPRESSAVG: 919150 -70.6689 -36.496 -17.6926 -26.4306 8.45181 41.7378 2.87241 31.9773 24.9564 ENERGY: 919150 2866.1229 12431.5526 6477.2461 260.7349 -120966.7183 1351.0533 0.0000 0.0000 31607.4860 -65972.5225 307.7890 -65753.0705 -65750.3963 308.3834 -12.1153 0.4762 459929.4549 -15.2706 -12.4202 PRESSURE: 919200 -260.583 -209.006 10.7007 -209.006 -19.866 -121.01 10.7007 -121.01 273.228 GPRESSURE: 919200 -108.919 -63.1736 -32.7993 -55.8878 -11.5838 -151.772 -38.0786 -44.7579 216.468 PRESSAVG: 919200 92.2837 72.9968 -53.9483 72.9968 60.1952 31.8972 -53.9483 31.8972 65.5766 GPRESSAVG: 919200 91.5133 88.7358 -42.0994 74.4745 53.0257 20.5935 -65.3396 31.61 75.473 ENERGY: 919200 2803.4893 12432.2133 6493.5546 238.9925 -121092.5012 1384.7283 0.0000 0.0000 31793.4995 -65946.0238 309.6003 -65729.5171 -65718.1185 307.8420 -2.4070 31.9884 460010.6200 72.6852 73.3373 PRESSURE: 919250 194.184 42.5766 24.1481 42.5766 -298.697 139.983 24.1481 139.983 -80.4567 GPRESSURE: 919250 170.036 -146.813 150.706 32.8674 -244.358 144.881 -32.1018 100.253 -34.3087 PRESSAVG: 919250 -160.945 -61.211 -40.249 -61.211 -48.124 -43.9907 -40.249 -43.9907 -62.082 GPRESSAVG: 919250 -158.07 -56.7686 -37.4222 -55.2505 -57.0443 -41.7641 -45.9435 -42.9053 -61.2513 ENERGY: 919250 2871.8304 12510.4708 6514.8004 269.0736 -121010.0212 1442.6200 0.0000 0.0000 31666.1783 -65735.0476 308.3605 -65516.4671 -65511.9835 309.2943 -61.6565 -36.2104 460693.2497 -90.3836 -92.1217 PRESSURE: 919300 -31.2091 -20.1473 92.5369 -20.1473 -81.2307 -54.4396 92.5369 -54.4396 360.212 GPRESSURE: 919300 47.8923 -99.0246 12.4238 -159.218 -39.801 -12.0398 89.2751 -32.4315 353.635 PRESSAVG: 919300 -32.036 121.193 -18.7908 121.193 -59.8108 -11.9768 -18.7908 -11.9768 -35.8271 GPRESSAVG: 919300 -31.8919 111.528 -18.751 109.118 -52.9671 -13.753 2.7856 -15.2719 -39.3168 ENERGY: 919300 2838.4593 12408.9038 6541.2711 273.2168 -120942.0120 1323.6677 0.0000 0.0000 31824.0899 -65732.4034 309.8982 -65513.6404 -65507.9719 309.4039 82.5907 120.5754 460686.1151 -42.5580 -41.3919 PRESSURE: 919350 67.1652 0.270191 -325.578 0.270191 -268.2 -379.204 -325.578 -379.204 -481.184 GPRESSURE: 919350 35.0031 -35.2418 -265.602 38.8143 -322.716 -451.596 -149.934 -330.06 -408.734 PRESSAVG: 919350 118.684 0.095371 -150.353 0.095371 -12.25 27.4458 -150.353 27.4458 -29.0464 GPRESSAVG: 919350 123.793 12.0105 -152.645 -1.94598 -25.2582 24.0286 -163.523 35.8388 -27.2474 ENERGY: 919350 2931.6873 12483.3146 6458.3629 249.4449 -120963.2238 1353.1970 0.0000 0.0000 31720.7914 -65766.4257 308.8923 -65539.2680 -65566.1187 309.1380 -227.4062 -232.1491 460835.9057 25.7959 23.7625 PRESSURE: 919400 -162.652 17.6355 -185.779 17.6355 245.376 -21.9408 -185.779 -21.9408 150.221 GPRESSURE: 919400 -155.139 13.4502 -61.9179 -192.345 301.875 -0.26712 -176.189 2.90093 157.135 PRESSAVG: 919400 92.1633 48.0178 -11.4114 48.0178 126.51 4.72231 -11.4114 4.72231 96.2906 GPRESSAVG: 919400 86.171 44.1722 -1.56125 57.0048 138.466 10.8303 -14.6727 4.57335 87.6975 ENERGY: 919400 2892.5549 12420.3028 6545.4939 259.5776 -121011.7052 1382.1406 0.0000 0.0000 31905.8587 -65605.7768 310.6945 -65384.7474 -65385.7662 309.7805 77.6482 101.2903 460862.8113 104.9880 104.1116 PRESSURE: 919450 -413.688 341.341 203.441 341.341 243.342 165.798 203.441 165.798 475.174 GPRESSURE: 919450 -221.929 296.146 72.314 313.704 125.576 334.811 383.211 181.72 519.564 PRESSAVG: 919450 -57.3118 144.026 -82.2627 144.026 -131.834 57.6149 -82.2627 57.6149 -66.169 GPRESSAVG: 919450 -53.9213 142.585 -83.6287 137.308 -146.121 57.3844 -79.2187 57.2033 -59.7572 ENERGY: 919450 2923.4057 12517.8735 6572.7865 244.0227 -121011.4896 1409.9817 0.0000 0.0000 31736.7230 -65606.6965 309.0475 -65383.3759 -65390.0227 309.2006 101.6094 141.0702 460798.9457 -85.1051 -86.5997 PRESSURE: 919500 -146.749 -176.501 80.8669 -176.501 -172.994 128.67 80.8669 128.67 -12.9237 GPRESSURE: 919500 -135.924 -70.3852 163.277 -75.555 -40.4789 185.035 -2.94714 7.95022 -106.017 PRESSAVG: 919500 -154.026 20.1349 53.2478 20.1349 -64.6528 52.2576 53.2478 52.2576 -17.8921 GPRESSAVG: 919500 -154.738 28.2237 49.0531 22.2516 -54.8876 63.2196 47.6633 44.8449 -20.6372 TIMING: 919500 CPU: 4834.24, 0.0320788/step Wall: 4834.24, 0.0320788/step, 0.735139 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: 919500 2966.5339 12469.5690 6546.0142 263.2937 -121176.5496 1354.7407 0.0000 0.0000 31957.0288 -65619.3693 311.1928 -65395.1609 -65407.4609 309.9456 -110.8889 -94.1403 460801.3238 -78.8568 -76.7544 PRESSURE: 919550 14.6924 -105.234 -169.429 -105.234 97.0675 -132.48 -169.429 -132.48 171.9 GPRESSURE: 919550 63.7984 -154.224 -133.723 -63.8804 144.182 -185.356 -113.853 -65.0417 173.898 PRESSAVG: 919550 63.0653 -27.5637 -31.5308 -27.5637 71.7094 -18.9794 -31.5308 -18.9794 -62.2182 GPRESSAVG: 919550 61.1459 -41.0145 -26.7259 -30.997 73.5996 -20.1131 -23.9614 -11.8031 -62.919 ENERGY: 919550 2806.8841 12516.5542 6542.9747 257.2152 -120928.4527 1317.1004 0.0000 0.0000 31832.3433 -65655.3808 309.9786 -65428.5826 -65448.3102 309.6297 94.5535 127.2928 460242.8697 24.1855 23.9422 PRESSURE: 919600 -315.726 9.75647 -34.1456 9.75647 -326.621 200.604 -34.1456 200.604 -1.64157 GPRESSURE: 919600 -285.279 24.4204 -43.7666 37.7952 -430.214 31.3648 -148.641 284.054 148.685 PRESSAVG: 919600 -95.325 21.4152 -46.9478 21.4152 -163.969 132.279 -46.9478 132.279 -6.69374 GPRESSAVG: 919600 -91.0112 36.9536 -41.9072 18.4197 -161.738 135.147 -48.8852 128.831 1.03822 ENERGY: 919600 2839.5558 12471.8747 6519.0447 254.1576 -121023.3984 1291.0148 0.0000 0.0000 31860.2590 -65787.4918 310.2504 -65566.4783 -65563.3061 309.8623 -214.6630 -188.9357 460545.1345 -88.6627 -83.9036 PRESSURE: 919650 -296.931 62.4452 155.025 62.4452 -267.498 -317.387 155.025 -317.387 54.7415 GPRESSURE: 919650 -278.655 132.976 248.614 -6.80243 -211.814 -397.478 116.82 -235.164 -12.7458 PRESSAVG: 919650 -233.077 -87.1439 -38.266 -87.1439 -56.6988 84.136 -38.266 84.136 34.0384 GPRESSAVG: 919650 -233.897 -98.3383 -38.2472 -75.571 -56.1465 82.1794 -44.8056 89.408 36.6464 ENERGY: 919650 2756.3185 12402.3513 6557.6540 273.9297 -121157.7144 1347.5099 0.0000 0.0000 32011.3834 -65808.5676 311.7221 -65588.6656 -65582.8239 309.7557 -169.8959 -167.7380 460562.1450 -85.2457 -84.4657 PRESSURE: 919700 -133.095 -84.4174 -323.084 -84.4174 -273.568 107.552 -323.084 107.552 249.324 GPRESSURE: 919700 -112.194 -42.9212 -379.091 -168.756 -156.758 126.864 -272.378 71.7544 234.758 PRESSAVG: 919700 158.95 69.8319 -70.0699 69.8319 -95.203 85.8702 -70.0699 85.8702 49.6488 GPRESSAVG: 919700 164.298 69.1684 -81.7618 76.2906 -88.5853 88.0485 -64.2772 78.7666 43.4629 ENERGY: 919700 2840.3101 12451.1185 6489.8848 255.0339 -121067.4849 1469.9738 0.0000 0.0000 31723.0494 -65838.1144 308.9143 -65619.1009 -65610.3248 308.5871 -52.4466 -11.3981 461222.5783 37.7985 39.7253 PRESSURE: 919750 250.364 -114.865 -101.528 -114.865 112.244 -57.0043 -101.528 -57.0043 55.3033 GPRESSURE: 919750 139.229 -35.2382 -141.454 -135.96 191.932 -99.5215 -71.3898 -73.7848 169.893 PRESSAVG: 919750 -121.473 -24.161 -37.6673 -24.161 -196.009 31.4608 -37.6673 31.4608 -24.28 GPRESSAVG: 919750 -128.926 -24.6901 -21.6111 -32.281 -197.941 29.7605 -45.5846 33.1165 -17.0462 ENERGY: 919750 2844.0966 12349.8193 6552.0069 258.7517 -121194.8837 1701.4566 0.0000 0.0000 31656.8548 -65831.8978 308.2697 -65611.3710 -65608.8935 309.0143 139.3035 167.0179 461235.7929 -113.9207 -114.6377 PRESSURE: 919800 47.9931 77.1939 -170.659 77.1939 -141.09 -1.84531 -170.659 -1.84531 -576.222 GPRESSURE: 919800 61.3059 81.6265 -115.468 -62.2873 -162.611 57.4385 -152.098 47.052 -491.576 PRESSAVG: 919800 105.473 -16.7102 -102.16 -16.7102 -89.0491 31.979 -102.16 31.979 -5.13364 GPRESSAVG: 919800 108.673 -12.3766 -117.581 -16.4055 -89.1518 36.3373 -88.7523 23.171 -9.1147 ENERGY: 919800 2826.8353 12405.1853 6557.4138 249.0222 -121215.6132 1470.1843 0.0000 0.0000 31765.1290 -65941.8433 309.3241 -65719.2255 -65725.3060 309.2675 -223.1064 -197.6269 460592.0542 3.7634 3.4688 PRESSURE: 919850 648.897 -116.048 -198.585 -116.048 -200.696 84.3858 -198.585 84.3858 61.5247 GPRESSURE: 919850 727.389 83.7393 -136.131 -274.102 -216.711 15.2092 19.9594 35.1057 53.4574 PRESSAVG: 919850 41.0482 -38.8908 -45.5989 -38.8908 -64.4582 -1.30143 -45.5989 -1.30143 2.21288 GPRESSAVG: 919850 46.2968 -35.216 -39.2931 -29.0002 -62.1003 -5.90661 -43.8496 0.0662645 1.77926 ENERGY: 919850 2917.4344 12427.1672 6556.4211 260.7747 -121421.5754 1733.7618 0.0000 0.0000 31619.5496 -65906.4665 307.9064 -65685.7346 -65686.2365 308.4925 169.9086 188.0452 459766.8415 -7.0657 -4.6747 PRESSURE: 919900 -0.0546274 -30.4567 -343.156 -30.4567 106.193 165.197 -343.156 165.197 -42.4658 GPRESSURE: 919900 30.0589 -162.134 -481.06 -155.717 91.1814 20.9483 -94.5731 267.024 -3.6528 PRESSAVG: 919900 128.491 -132.817 -120.425 -132.817 130.567 -55.2871 -120.425 -55.2871 -53.3817 GPRESSAVG: 919900 131.649 -127.207 -125.217 -146.551 107.923 -59.0785 -130.788 -54.2994 -48.5595 ENERGY: 919900 2890.6937 12414.1942 6554.5200 237.2010 -121229.7149 1619.1190 0.0000 0.0000 31620.5874 -65893.3996 307.9165 -65673.0286 -65670.5482 309.1110 21.2241 39.1958 459983.9492 68.5587 63.6706 PRESSURE: 919950 -64.4357 -161.461 341.029 -161.461 -195.4 306.943 341.029 306.943 -140.093 GPRESSURE: 919950 -100.541 -217.272 357.688 -258.974 -47.9755 358.774 266.671 260.542 -193.162 PRESSAVG: 919950 3.618 81.9657 -16.4317 81.9657 33.7916 101.475 -16.4317 101.475 74.3885 GPRESSAVG: 919950 -3.62438 76.9145 -23.758 85.6665 52.9646 99.3618 -10.3709 98.7873 61.4719 ENERGY: 919950 2877.1505 12376.7620 6589.9127 279.0544 -121169.2827 1466.3765 0.0000 0.0000 31748.2397 -65831.7869 309.1596 -65610.1413 -65614.1590 309.9546 -133.3096 -113.8926 458980.2702 37.2661 36.9374 PRESSURE: 920000 -300.659 23.3983 159.282 23.3983 462.515 -34.306 159.282 -34.306 98.0294 GPRESSURE: 920000 -163.014 154.127 293.914 10.2125 354.027 69.8934 176.029 -11.4513 119.01 PRESSAVG: 920000 149.922 -88.4264 -42.7694 -88.4264 169.874 7.29292 -42.7694 7.29292 37.9601 GPRESSAVG: 920000 154.826 -94.9015 -36.0931 -70.0656 161.435 4.44679 -36.2424 19.2905 39.0516 TIMING: 920000 CPU: 4848.61, 0.0287321/step Wall: 4848.61, 0.0287321/step, 0.654453 hours remaining, 81847 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920000 2871.1731 12427.7694 6466.9175 262.2873 -121093.7773 1499.5703 0.0000 0.0000 31637.3971 -65928.6626 308.0802 -65707.6533 -65709.4315 308.8433 86.6285 103.3408 458502.4643 119.2519 118.4377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 920000 WRITING COORDINATES TO DCD FILE AT STEP 920000 WRITING COORDINATES TO RESTART FILE AT STEP 920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 920050 59.2551 31.1485 -21.0736 31.1485 152.263 -227.548 -21.0736 -227.548 -88.4537 GPRESSURE: 920050 -23.8694 -73.043 -63.4773 -20.7116 207.535 -170.733 -177.687 -156.538 13.0314 PRESSAVG: 920050 -85.4168 76.3578 63.465 76.3578 45.3653 -186.224 63.465 -186.224 70.0485 GPRESSAVG: 920050 -88.23 76.2838 63.0175 82.7916 42.3334 -180.001 54.7029 -188.628 70.183 ENERGY: 920050 2854.3637 12518.6660 6483.0420 235.2014 -120877.6612 1223.2420 0.0000 0.0000 31829.5134 -65733.6328 309.9510 -65512.1574 -65514.0837 308.9971 41.0216 65.5657 458776.5640 9.9990 8.0955 PRESSURE: 920100 72.6903 135.903 347.461 135.903 -51.7428 -30.4939 347.461 -30.4939 449.555 GPRESSURE: 920100 0.094725 220.68 379.642 -6.99233 95.4507 -6.57413 389.888 -58.8926 433.11 PRESSAVG: 920100 151.829 15.2703 109.677 15.2703 -107.043 -136.664 109.677 -136.664 2.61589 GPRESSAVG: 920100 152.095 21.5961 116.303 4.21374 -104.553 -139.048 106.178 -136.87 1.55433 ENERGY: 920100 2847.9984 12406.7741 6457.9193 259.4107 -121112.3320 1560.7574 0.0000 0.0000 31790.8073 -65788.6648 309.5741 -65568.4988 -65560.9829 308.9971 156.8341 176.2185 459734.5450 15.8005 16.3654 PRESSURE: 920150 160.447 -87.1614 100.368 -87.1614 104.31 97.4671 100.368 97.4671 -19.4908 GPRESSURE: 920150 338.899 -87.2416 161.082 -135.289 -14.8922 66.2571 45.5303 77.8759 9.92239 PRESSAVG: 920150 -15.834 27.577 67.9062 27.577 -62.7297 -164.502 67.9062 -164.502 -16.004 GPRESSAVG: 920150 -24.0191 28.8475 64.5161 28.6912 -62.1636 -168.571 69.4983 -161.364 -10.8155 ENERGY: 920150 2899.6325 12535.8847 6520.5916 267.3321 -121277.8122 1590.4887 0.0000 0.0000 31932.9359 -65530.9467 310.9581 -65310.9214 -65300.4223 309.4531 81.7554 111.3097 459653.0688 -31.5226 -32.3328 PRESSURE: 920200 -57.6623 -168.534 134.229 -168.534 19.2829 -119.736 134.229 -119.736 -273.618 GPRESSURE: 920200 -75.7318 -95.4407 120.614 11.7848 -29.9193 -101.779 -10.5489 -83.52 -69.9162 PRESSAVG: 920200 34.5408 -14.0233 76.3855 -14.0233 -0.675092 -52.0056 76.3855 -52.0056 -55.6061 GPRESSAVG: 920200 34.4135 0.019958 68.9006 -16.2898 -1.23912 -42.7913 77.5613 -50.2691 -58.1523 ENERGY: 920200 2879.6814 12441.7533 6528.7413 274.6932 -121145.6991 1528.2736 0.0000 0.0000 32007.1363 -65485.4201 311.6807 -65263.3815 -65258.7370 311.2114 -103.9991 -58.5224 458897.4394 -7.2468 -8.3260 PRESSURE: 920250 218.565 -12.9793 -160.604 -12.9793 273.32 -192.851 -160.604 -192.851 87.6189 GPRESSURE: 920250 310.211 -50.7942 -41.7515 76.4469 199.606 -206.167 -89.7163 20.7347 93.4016 PRESSAVG: 920250 -1.14521 -37.8188 73.9744 -37.8188 -56.222 16.6246 73.9744 16.6246 39.1475 GPRESSAVG: 920250 -6.96244 -46.7076 86.6637 -36.4382 -53.8927 20.6307 66.9713 15.3276 41.5706 ENERGY: 920250 2837.2777 12523.4065 6558.8891 256.9046 -120941.9858 1407.9033 0.0000 0.0000 31888.3355 -65469.2691 310.5238 -65241.1171 -65258.5396 310.8970 193.1680 201.0731 458397.6694 -6.0732 -6.4282 PRESSURE: 920300 -370.824 7.58463 -113.988 7.58463 -99.8693 45.7489 -113.988 45.7489 -154.631 GPRESSURE: 920300 -262.023 83.7793 -210.216 7.03611 -66.9257 9.5973 -85.6703 -10.1366 -212.998 PRESSAVG: 920300 -95.0184 -86.1566 -48.7431 -86.1566 -40.1277 -2.06302 -48.7431 -2.06302 -25.4453 GPRESSAVG: 920300 -92.4702 -95.6072 -49.0104 -87.335 -40.579 -7.43689 -54.5633 7.40908 -27.1647 ENERGY: 920300 2872.4850 12418.7676 6566.3579 263.4592 -120824.7182 1299.3372 0.0000 0.0000 32008.7762 -65395.5351 311.6967 -65179.2902 -65152.4021 311.3707 -208.4414 -180.6490 458515.3118 -53.5305 -53.4046 PRESSURE: 920350 347.68 -20.6834 -21.3113 -20.6834 -146.628 -65.1191 -21.3113 -65.1191 -221.995 GPRESSURE: 920350 298.7 -71.2375 93.2057 -94.0006 -13.0746 30.1362 34.9704 -109.191 -188.303 PRESSAVG: 920350 75.8737 53.2773 39.7923 53.2773 19.8429 -69.2781 39.7923 -69.2781 -36.2042 GPRESSAVG: 920350 70.3616 46.3162 37.1385 51.9418 18.4362 -70.0363 42.5748 -69.8486 -33.563 ENERGY: 920350 2972.3296 12369.5515 6528.0489 250.3862 -120649.2911 1336.6982 0.0000 0.0000 31821.9154 -65370.3612 309.8770 -65146.8619 -65146.2820 310.6174 -6.9812 32.4409 459089.2000 19.8375 18.4116 LDB: TIME 4866.89 LOAD: AVG 2.65422 MAX 2.74801 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.80745 LDB: TIME 4866.89 LOAD: AVG 2.65422 MAX 2.70674 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.80745 PRESSURE: 920400 -313.746 142.193 -107.494 142.193 -834.753 119.41 -107.494 119.41 -672.489 GPRESSURE: 920400 -330.848 333.696 -100.378 -43.4507 -768.331 -20.5426 -211.442 77.2841 -613.789 PRESSAVG: 920400 -108.699 -23.584 14.2805 -23.584 0.405078 -110.249 14.2805 -110.249 -9.18333 GPRESSAVG: 920400 -108.771 -8.84284 12.4947 -23.2928 -10.3187 -117.254 24.071 -107.955 -8.67244 ENERGY: 920400 2952.5771 12533.5043 6540.1250 261.3845 -120577.0355 1059.5559 0.0000 0.0000 31872.3835 -65357.5053 310.3685 -65136.6873 -65125.9364 310.1829 -606.9962 -570.9895 459410.9485 -39.1591 -42.5875 PRESSURE: 920450 -485.018 -15.034 118.883 -15.034 -245.075 -47.7566 118.883 -47.7566 -107.716 GPRESSURE: 920450 -538.83 164.06 25.1271 -85.2618 -173.836 -51.505 146.947 -153 -29.1586 PRESSAVG: 920450 -50.8281 145.061 -135.597 145.061 -30.3353 -42.647 -135.597 -42.647 62.2511 GPRESSAVG: 920450 -56.1602 142.829 -138.951 148.27 -23.6995 -39.5049 -144.713 -57.3279 61.1814 ENERGY: 920450 2924.0110 12595.6550 6470.1101 253.2724 -120657.7548 1284.5265 0.0000 0.0000 31663.6293 -65466.5504 308.3357 -65243.4848 -65245.3335 310.5496 -279.2694 -247.2749 458747.3616 -6.3041 -6.2261 PRESSURE: 920500 70.6356 -244.853 -239.573 -244.853 -155.524 -249.44 -239.573 -249.44 -63.904 GPRESSURE: 920500 64.2072 -189.266 -362.596 -258.494 -58.3345 -233.754 31.5149 -109.715 -84.4346 PRESSAVG: 920500 -212.147 -77.2045 -33.8073 -77.2045 -51.8674 12.4725 -33.8073 12.4725 -84.0169 GPRESSAVG: 920500 -207.106 -80.2247 -32.7107 -80.0501 -57.1771 23.8732 -28.6221 23.0135 -79.3678 TIMING: 920500 CPU: 4863.04, 0.0288667/step Wall: 4863.04, 0.0288667/step, 0.653509 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: 920500 2842.8004 12585.8791 6520.6695 260.0134 -120784.7114 1216.0146 0.0000 0.0000 31782.6720 -65576.6623 309.4949 -65352.6606 -65359.6707 309.9253 -49.5976 -26.1873 458693.5829 -116.0106 -114.5504 PRESSURE: 920550 -118.841 -59.6084 -18.2213 -59.6084 76.9598 -190.38 -18.2213 -190.38 150.363 GPRESSURE: 920550 -31.6798 -167.216 -62.0703 17.099 107.777 -2.97767 -5.05916 -157.157 116.49 PRESSAVG: 920550 -68.4636 -1.54171 -43.7931 -1.54171 57.5927 -143.671 -43.7931 -143.671 41.4585 GPRESSAVG: 920550 -69.0388 8.1011 -43.2587 -5.41801 70.4532 -156.682 -35.4965 -138.327 28.9483 ENERGY: 920550 2954.5207 12560.4414 6513.9192 249.3984 -120847.3926 1411.1705 0.0000 0.0000 31584.2820 -65573.6603 307.5630 -65348.1487 -65362.3970 309.8373 36.1606 64.1957 458837.3772 10.1959 10.1209 PRESSURE: 920600 343.241 -176.813 203.085 -176.813 420.459 166.532 203.085 166.532 -291.946 GPRESSURE: 920600 263.85 -268.134 187.145 -192.844 394.276 245.583 202.1 23.1228 -115.913 PRESSAVG: 920600 -159.54 -82.2252 -75.1166 -82.2252 43.0106 46.0222 -75.1166 46.0222 -0.0068593 GPRESSAVG: 920600 -169.855 -95.8565 -73.1392 -65.9098 33.5579 53.8417 -83.2397 27.584 11.8383 ENERGY: 920600 2925.3306 12455.3877 6456.3716 258.6040 -120904.8764 1355.4634 0.0000 0.0000 31870.9001 -65582.8190 310.3541 -65360.5772 -65365.1940 309.9382 157.2516 180.7375 459317.5564 -38.8454 -41.4863 PRESSURE: 920650 -418.022 210.145 42.8299 210.145 -402.805 -65.7338 42.8299 -65.7338 -505.075 GPRESSURE: 920650 -456.183 209.16 -72.7328 239.049 -312.703 -56.5201 162.003 -72.5526 -455.916 PRESSAVG: 920650 5.37839 55.841 22.6081 55.841 -66.7012 -1.12769 22.6081 -1.12769 -69.0836 GPRESSAVG: 920650 4.81069 72.5828 17.5929 34.5983 -65.6975 -15.7507 31.3603 13.1954 -75.4724 ENERGY: 920650 2897.2999 12567.4593 6507.5476 250.7864 -120880.8475 1230.5552 0.0000 0.0000 31883.2527 -65543.9464 310.4743 -65324.3535 -65320.4115 310.6249 -441.9674 -408.2675 460109.0161 -43.4688 -45.4531 PRESSURE: 920700 210.736 -100.08 -429.145 -100.08 397.011 -41.4744 -429.145 -41.4744 -101.394 GPRESSURE: 920700 197.686 -64.9116 -486.832 -56.1867 226.316 -51.6757 -474.326 -106.048 80.7262 PRESSAVG: 920700 71.4032 -54.4305 -75.7557 -54.4305 -34.884 -23.1675 -75.7557 -23.1675 7.94345 GPRESSAVG: 920700 76.9647 -61.9548 -69.025 -46.0199 -37.4793 -13.219 -97.0223 -23.8783 8.27454 ENERGY: 920700 2878.9662 12520.9924 6549.6454 253.9485 -120932.1264 1479.9451 0.0000 0.0000 31642.2391 -65606.3898 308.1274 -65387.5446 -65379.1877 310.2061 168.7842 168.2426 459068.9540 14.8209 15.9200 PRESSURE: 920750 191.051 44.4783 -75.1113 44.4783 -96.0433 -128.496 -75.1113 -128.496 326.77 GPRESSURE: 920750 155.932 -128.446 -104.859 79.0374 -22.4718 -214.211 -124.243 -85.7698 388.95 PRESSAVG: 920750 7.67314 83.2376 4.00723 83.2376 -171.099 7.83725 4.00723 7.83725 2.83678 GPRESSAVG: 920750 5.53206 84.5695 3.27989 74.8717 -170.246 -3.75731 13.896 7.18318 10.3667 ENERGY: 920750 2914.5446 12291.0522 6538.9910 254.8906 -121029.2049 1689.1893 0.0000 0.0000 31677.4358 -65663.1013 308.4701 -65438.3612 -65452.9297 309.6257 140.5924 174.1366 458855.9706 -53.5296 -51.4489 PRESSURE: 920800 212.637 224.269 237.309 224.269 -12.1033 -80.7965 237.309 -80.7965 255.705 GPRESSURE: 920800 303.547 125.836 105.497 344.797 53.1341 38.877 234.072 -27.1725 192.837 PRESSAVG: 920800 -8.54329 128.599 5.258 128.599 -137.923 -15.1023 5.258 -15.1023 98.6479 GPRESSAVG: 920800 -18.8914 116.32 -6.87488 130.039 -132.195 -5.4375 -5.91994 -21.1275 98.2216 ENERGY: 920800 2891.8582 12365.3092 6513.5271 279.0109 -121039.6061 1539.8394 0.0000 0.0000 31804.0697 -65645.9916 309.7033 -65426.6942 -65420.6367 309.3371 152.0797 183.1729 458745.4124 -15.9393 -17.6215 PRESSURE: 920850 -620.269 -55.4752 -262.302 -55.4752 -176.769 36.3122 -262.302 36.3122 -273.172 GPRESSURE: 920850 -461.393 -99.9596 -97.0338 113.704 -330.397 -2.81629 -299.119 170.538 -255.766 PRESSAVG: 920850 68.5064 40.1084 51.7261 40.1084 -82.1557 49.1681 51.7261 49.1681 42.212 GPRESSAVG: 920850 80.3964 43.4167 59.8434 52.1105 -89.8588 44.2023 61.9273 67.7391 36.5718 ENERGY: 920850 2904.7102 12498.8757 6591.8823 276.6721 -120716.0524 1226.5768 0.0000 0.0000 31665.8179 -65551.5175 308.3570 -65329.9853 -65336.1902 309.1891 -356.7368 -349.1853 458924.1550 9.5209 9.0364 PRESSURE: 920900 280.576 238.111 19.6369 238.111 -474.259 -6.64468 19.6369 -6.64468 377.699 GPRESSURE: 920900 207.009 79.9352 37.4863 262.909 -312.878 -70.1931 -71.4118 -86.8976 422.361 PRESSAVG: 920900 24.268 137.297 46.8803 137.297 -82.0652 -106.915 46.8803 -106.915 -83.5053 GPRESSAVG: 920900 14.2509 133.514 46.6648 121.278 -76.9892 -107.626 37.6933 -115.454 -72.7504 ENERGY: 920900 2932.3006 12470.5319 6596.0212 249.3051 -120906.9937 1460.4548 0.0000 0.0000 31799.3224 -65399.0576 309.6570 -65176.4817 -65185.8991 309.3792 61.3388 105.4974 458736.6908 -47.1008 -45.1629 PRESSURE: 920950 -547.006 -248.032 -84.022 -248.032 -181.843 166.835 -84.022 166.835 -124.108 GPRESSURE: 920950 -420.633 -266.433 -90.9154 -150.871 -170.584 223.267 -110.929 181.54 -170.691 PRESSAVG: 920950 -61.8 73.2249 9.61932 73.2249 -98.9088 6.1673 9.61932 6.1673 40.6756 GPRESSAVG: 920950 -60.8118 77.0565 4.92884 72.7396 -95.2732 3.01444 19.0988 0.211317 38.4408 ENERGY: 920950 2926.8804 12436.8162 6576.0366 272.4848 -120578.3641 1272.5030 0.0000 0.0000 31785.6431 -65308.0000 309.5238 -65084.3619 -65094.9325 310.4086 -284.3188 -253.9696 459927.8016 -40.0110 -39.2147 PRESSURE: 921000 -359.558 -162.919 -24.7344 -162.919 315.408 -171.244 -24.7344 -171.244 315.509 GPRESSURE: 921000 -346.438 -240.649 4.60784 -89.2765 335.003 -71.4705 34.4291 -22.5124 351.547 PRESSAVG: 921000 -68.342 -16.5192 71.277 -16.5192 -128.397 17.5788 71.277 17.5788 58.7635 GPRESSAVG: 921000 -62.531 -28.6386 73.8569 -17.3252 -132.073 13.3105 69.9025 33.2587 49.4944 TIMING: 921000 CPU: 4877.41, 0.0287411/step Wall: 4877.41, 0.0287411/step, 0.646674 hours remaining, 81801 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 921000 2891.3539 12471.3590 6581.9851 265.6783 -120957.6967 1422.4886 0.0000 0.0000 31876.4974 -65448.3345 310.4086 -65225.9625 -65226.5808 310.2206 90.4531 113.3705 459661.1409 -45.9917 -48.3699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 921000 WRITING COORDINATES TO DCD FILE AT STEP 921000 WRITING COORDINATES TO RESTART FILE AT STEP 921000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 921000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 921050 125.654 53.0307 -99.4777 53.0307 -230.822 -150.392 -99.4777 -150.392 -115.557 GPRESSURE: 921050 140.118 -109.274 -290.628 84.4187 -135.348 -266.358 52.0228 -60.0902 -125.759 PRESSAVG: 921050 84.6772 90.0419 3.50909 90.0419 -35.2511 59.5715 3.50909 59.5715 -39.9259 GPRESSAVG: 921050 80.6083 91.7507 5.75535 92.0806 -34.0859 65.2608 7.14335 56.7021 -28.1346 ENERGY: 921050 2901.3273 12522.4356 6541.9436 246.7913 -121111.4331 1381.2739 0.0000 0.0000 31978.2431 -65539.4184 311.3993 -65318.9150 -65311.6473 310.7142 -73.5749 -40.3297 459380.2938 3.1667 6.1293 PRESSURE: 921100 -163.599 -46.535 218.187 -46.535 -115.647 -5.88817 218.187 -5.88817 -476.268 GPRESSURE: 921100 -87.5528 95.6901 178.355 -59.8719 -153.096 -108.55 43.1407 8.47735 -481.838 PRESSAVG: 921100 12.2746 60.3734 -53.15 60.3734 -102.044 89.9327 -53.15 89.9327 -29.0355 GPRESSAVG: 921100 12.3021 76.5648 -55.1333 57.6068 -101.451 87.4878 -57.8273 81.9018 -27.9596 ENERGY: 921100 2863.1013 12576.9280 6576.5961 268.2494 -120960.5351 1361.3926 0.0000 0.0000 31770.5419 -65543.7259 309.3768 -65324.7218 -65310.9280 309.8856 -251.8381 -240.8289 459742.5027 -39.6017 -39.0363 PRESSURE: 921150 3.48808 164.892 79.3067 164.892 -18.9183 -129.34 79.3067 -129.34 132.45 GPRESSURE: 921150 -120.422 111.629 162.359 191.651 107.703 -48.7143 84.8401 -7.52125 125.953 PRESSAVG: 921150 -135.547 115.814 -10.8134 115.814 -59.8225 -5.40353 -10.8134 -5.40353 42.3753 GPRESSAVG: 921150 -139.497 113.252 -4.12531 117.411 -60.0571 -6.32544 -8.37802 3.2623 40.4557 ENERGY: 921150 2930.5692 12445.5103 6588.1542 262.9598 -121198.2019 1384.6654 0.0000 0.0000 31925.6309 -65660.7121 310.8870 -65440.2385 -65432.8180 309.9232 39.0065 37.7448 459845.7071 -50.9980 -53.0328 PRESSURE: 921200 176.414 174.079 40.4841 174.079 -402.967 182.517 40.4841 182.517 -469.843 GPRESSURE: 921200 226.676 100.458 124.768 138.036 -470.99 102.795 -100.491 89.9887 -393.841 PRESSAVG: 921200 -93.6381 5.17076 -54.9691 5.17076 -61.2785 62.7615 -54.9691 62.7615 -99.3973 GPRESSAVG: 921200 -96.8863 7.00576 -63.0954 1.72786 -58.409 60.6713 -61.8288 62.5437 -97.7182 ENERGY: 921200 2911.1642 12507.2306 6562.4415 282.0406 -121107.5172 1326.3160 0.0000 0.0000 31738.5452 -65779.7792 309.0652 -65557.9508 -65556.4900 309.7516 -232.1320 -212.7183 460451.2371 -84.7713 -84.3378 PRESSURE: 921250 -99.9133 140.949 -17.9686 140.949 -130.269 295.106 -17.9686 295.106 -207.405 GPRESSURE: 921250 -103.81 279.6 95.064 168.613 -129.739 350.6 32.171 258.968 -136.053 PRESSAVG: 921250 -131.681 81.699 -33.5825 81.699 -145.253 69.632 -33.5825 69.632 -119.22 GPRESSAVG: 921250 -133.671 74.5445 -18.1785 90.4031 -156.021 69.2212 -35.0021 59.624 -105.187 ENERGY: 921250 2804.7881 12507.6949 6500.3441 237.1047 -120827.7726 1262.3142 0.0000 0.0000 31816.2309 -65699.2957 309.8217 -65476.5965 -65476.7945 309.0764 -145.8624 -123.2008 460712.8320 -132.0516 -131.6263 PRESSURE: 921300 73.2504 456.548 -109.618 456.548 -175.435 -97.2409 -109.618 -97.2409 1.99156 GPRESSURE: 921300 120.202 520.522 -294.59 405.124 -91.2942 -162.898 16.3094 -15.2754 -52.0998 PRESSAVG: 921300 26.718 57.4354 53.5257 57.4354 25.8437 1.00873 53.5257 1.00873 -4.67446 GPRESSAVG: 921300 30.8955 60.3325 49.3357 58.8702 36.854 2.33439 72.6482 0.920893 -24.2266 ENERGY: 921300 2915.4802 12455.1684 6557.7032 258.4437 -121001.8188 1504.0191 0.0000 0.0000 31701.1865 -65609.8177 308.7014 -65387.4956 -65391.6615 309.1523 -33.3978 -7.7307 459527.5684 15.9624 14.5077 PRESSURE: 921350 -619.643 323.09 389.705 323.09 51.1798 -1.96503 389.705 -1.96503 -280.769 GPRESSURE: 921350 -554.618 356.806 392.175 200.63 -40.7383 32.7891 323.014 -168.084 -118.668 PRESSAVG: 921350 -119.587 107.929 107.963 107.929 -112.158 -12.4246 107.963 -12.4246 -56.0906 GPRESSAVG: 921350 -118.763 122.888 107.428 90.4503 -119.268 -7.22161 103.852 -0.921414 -53.7511 ENERGY: 921350 2905.8598 12383.2866 6512.2250 256.6137 -121081.9782 1432.7671 0.0000 0.0000 32021.4116 -65569.8143 311.8197 -65348.9785 -65343.6699 310.2639 -283.0773 -238.0080 459741.5139 -95.9453 -97.2607 PRESSURE: 921400 105.292 -144.004 165.785 -144.004 -188.751 -83.427 165.785 -83.427 -256.675 GPRESSURE: 921400 213.094 -16.9291 68.1413 -298.26 -185.586 -30.67 144.971 -192.901 -343.346 PRESSAVG: 921400 26.8941 65.9524 -7.62216 65.9524 -142.232 70.0745 -7.62216 70.0745 57.5743 GPRESSAVG: 921400 23.0285 68.7953 -3.87135 66.7935 -148.155 68.7672 -13.69 64.7669 62.3314 ENERGY: 921400 2946.0554 12593.5677 6536.6845 266.6416 -121134.4222 1587.6581 0.0000 0.0000 31745.9529 -65457.8619 309.1373 -65231.3895 -65244.2641 309.8197 -113.3781 -105.2792 459463.1980 -19.2546 -20.9317 PRESSURE: 921450 -55.4676 54.794 236.643 54.794 196.016 13.3214 236.643 13.3214 -291.688 GPRESSURE: 921450 0.354584 -15.3838 317.688 5.10672 214.013 -30.9947 154.419 25.4666 -336.377 PRESSAVG: 921450 -68.5583 -33.0511 112.565 -33.0511 53.7087 -16.8046 112.565 -16.8046 -55.0282 GPRESSAVG: 921450 -67.7885 -40.1783 116.018 -24.1976 58.055 -26.3815 115.475 -13.776 -56.5357 ENERGY: 921450 2857.9490 12582.5849 6523.3593 254.8511 -121016.0152 1389.9948 0.0000 0.0000 31920.7834 -65486.4928 310.8398 -65262.1109 -65265.3908 310.7185 -50.3796 -40.6697 460285.6512 -23.2926 -22.0897 PRESSURE: 921500 -111.572 29.7595 237.434 29.7595 -321.168 8.06373 237.434 8.06373 -4.04285 GPRESSURE: 921500 -78.5918 -37.8064 252.98 68.2344 -268.56 94.6494 196.143 26.123 24.868 PRESSAVG: 921500 -78.1379 43.3626 74.751 43.3626 -108.98 -18.1359 74.751 -18.1359 -93.5045 GPRESSAVG: 921500 -83.3691 41.6026 73.4411 36.8474 -102.085 -19.4198 78.3759 -12.8147 -86.768 TIMING: 921500 CPU: 4891.87, 0.0289033/step Wall: 4891.87, 0.0289033/step, 0.646309 hours remaining, 81693 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 921500 2875.1052 12506.4711 6526.0064 266.6766 -120958.0846 1397.6990 0.0000 0.0000 31928.3401 -65457.7862 310.9134 -65235.3807 -65234.9581 310.1063 -145.5944 -107.4278 459530.5738 -93.5409 -90.7408 PRESSURE: 921550 -393.421 311.385 34.5695 311.385 -299.095 -19.6673 34.5695 -19.6673 110.392 GPRESSURE: 921550 -347.622 312.358 -20.6003 363.532 -307.702 88.9659 194.047 46.6646 196.469 PRESSAVG: 921550 -143.692 64.3489 57.549 64.3489 -89.1645 -83.9791 57.549 -83.9791 -27.5179 GPRESSAVG: 921550 -142.291 69.5399 60.5711 63.4019 -92.5767 -90.4882 48.809 -86.0498 -25.814 ENERGY: 921550 2966.6520 12541.8609 6554.2440 273.5097 -121089.0124 1523.5997 0.0000 0.0000 31707.4338 -65521.7123 308.7622 -65299.7695 -65294.8949 310.5760 -194.0412 -152.9513 459171.1948 -86.7914 -86.8939 PRESSURE: 921600 -238.205 -71.894 3.64797 -71.894 114.87 -93.2441 3.64797 -93.2441 85.9021 GPRESSURE: 921600 -56.0448 -10.1457 -141.623 -212.321 64.9699 -141.955 -19.2017 -143.287 27.8286 PRESSAVG: 921600 -14.5613 94.5506 -17.041 94.5506 -220.98 -120.727 -17.041 -120.727 -73.2776 GPRESSAVG: 921600 -9.63668 88.5696 -28.4182 94.4111 -226.244 -114.016 -18.8965 -123.366 -72.4666 ENERGY: 921600 2854.7773 12463.5828 6582.7578 264.6941 -121038.3221 1323.2112 0.0000 0.0000 31928.6089 -65620.6899 310.9160 -65400.1037 -65389.4989 310.4310 -12.4776 12.2512 459529.1004 -102.9396 -102.7823 PRESSURE: 921650 284.618 128.004 -244.004 128.004 -126.865 -167.927 -244.004 -167.927 -65.6291 GPRESSURE: 921650 161.007 47.3514 -304.703 103.68 10.9236 -185.112 -307.753 -132.203 -15.9718 PRESSAVG: 921650 -132.819 -39.6964 -5.00462 -39.6964 -118.57 -148.514 -5.00462 -148.514 -0.934273 GPRESSAVG: 921650 -125.519 -34.9118 2.41996 -40.2587 -122.237 -154.806 -3.16427 -140.228 -5.15405 ENERGY: 921650 2884.2969 12561.4330 6577.6083 273.5594 -121064.1227 1464.8018 0.0000 0.0000 31698.8514 -65603.5719 308.6787 -65379.8483 -65381.9309 310.0299 30.7079 51.9863 459419.3738 -84.1080 -84.3034 PRESSURE: 921700 159.313 -255.581 45.799 -255.581 -249.806 -220.422 45.799 -220.422 -86.7773 GPRESSURE: 921700 190.021 -244.534 79.0622 -180.801 -168.44 -108.383 66.4009 -237.851 -128.995 PRESSAVG: 921700 -55.1136 -56.8316 -81.4418 -56.8316 -9.45185 32.5281 -81.4418 32.5281 -33.5013 GPRESSAVG: 921700 -65.1221 -54.8501 -75.7228 -55.2846 -1.62297 43.8964 -91.0012 19.9961 -34.9326 ENERGY: 921700 2936.0561 12508.1502 6571.7602 247.6909 -121270.4381 1501.4239 0.0000 0.0000 32003.6085 -65501.7482 311.6463 -65278.1092 -65278.4316 309.3691 -59.0901 -35.8047 458737.1555 -32.6889 -33.8926 PRESSURE: 921750 331.808 -99.7174 25.509 -99.7174 -262.111 176.484 25.509 176.484 -168.096 GPRESSURE: 921750 422.196 -150.868 -9.08347 13.7611 -219.265 99.8011 95.686 123.334 -253.717 PRESSAVG: 921750 98.9591 -90.2492 72.6849 -90.2492 -147.632 -190.326 72.6849 -190.326 -66.6059 GPRESSAVG: 921750 101.018 -90.8888 61.6442 -85.5475 -150.715 -205.428 79.1757 -197.785 -64.9606 ENERGY: 921750 2927.8448 12512.2705 6467.4749 253.3310 -120796.4242 1130.6034 0.0000 0.0000 31968.7189 -65536.1807 311.3066 -65315.8450 -65301.1092 310.0430 -32.7996 -16.9288 459043.0177 -38.4261 -38.2195 PRESSURE: 921800 -49.7624 57.9061 -8.33806 57.9061 -416.304 -32.1787 -8.33806 -32.1787 -54.5656 GPRESSURE: 921800 -31.0488 76.3006 -2.72923 166.47 -375.734 81.1952 9.01663 -129.942 -64.0066 PRESSAVG: 921800 -158.728 -74.9127 6.42087 -74.9127 -140.274 -14.8347 6.42087 -14.8347 49.1115 GPRESSAVG: 921800 -155.098 -55.8802 10.018 -77.5111 -147.179 -23.6816 3.98127 -9.22409 47.165 ENERGY: 921800 2911.2079 12520.7394 6493.5998 265.9721 -120829.5077 1389.7755 0.0000 0.0000 31889.9712 -65358.2419 310.5398 -65135.9443 -65130.0663 310.3067 -173.5442 -156.9300 458358.7281 -83.2971 -85.0373 PRESSURE: 921850 44.2137 -16.6437 64.8584 -16.6437 -530.911 227.576 64.8584 227.576 -466.937 GPRESSURE: 921850 102.567 -31.1694 78.5229 -20.0613 -540.502 361.593 -51.1038 103.716 -404.461 PRESSAVG: 921850 81.933 10.8877 -73.484 10.8877 -139.68 42.1255 -73.484 42.1255 19.5027 GPRESSAVG: 921850 85.5804 15.7046 -80.1279 6.48161 -139.899 49.4449 -70.494 30.777 18.4512 ENERGY: 921850 2849.0024 12529.4058 6550.2716 252.4824 -120834.2546 1295.2610 0.0000 0.0000 32022.9291 -65334.9023 311.8345 -65112.7973 -65103.4011 311.1722 -317.8780 -280.7987 458246.2730 -12.7482 -11.9557 PRESSURE: 921900 -145.869 92.9634 391.478 92.9634 -331.209 73.9701 391.478 73.9701 54.8009 GPRESSURE: 921900 -41.6475 39.5966 264.657 78.6951 -283.877 153.888 387.986 -61.4819 24.0187 PRESSAVG: 921900 -81.7835 9.39162 40.5204 9.39162 -61.255 -111.763 40.5204 -111.763 58.931 GPRESSAVG: 921900 -91.5776 4.72002 46.1925 11.2538 -52.6204 -107.68 24.8803 -99.736 60.1355 ENERGY: 921900 2960.0159 12689.1090 6576.3948 263.0063 -120725.0560 1286.9300 0.0000 0.0000 31690.2233 -65259.3766 308.5947 -65034.9118 -65036.1317 310.9640 -140.7591 -100.5021 459159.9366 -28.0358 -28.0208 PRESSURE: 921950 109.538 20.8803 107.118 20.8803 13.7644 -63.1729 107.118 -63.1729 -219.657 GPRESSURE: 921950 113.659 147.819 127.901 -91.6171 37.499 -31.6751 22.7379 -12.1542 -180.51 PRESSAVG: 921950 76.3632 15.4453 75.501 15.4453 -175.469 -26.9988 75.501 -26.9988 -21.1507 GPRESSAVG: 921950 85.7683 16.7402 78.1888 8.45761 -178.48 -24.5167 73.4842 -31.4634 -25.9038 ENERGY: 921950 3014.3673 12574.7768 6588.8665 272.4036 -120774.5484 1192.0337 0.0000 0.0000 31845.6173 -65286.4833 310.1079 -65062.1266 -65061.2863 311.5812 -32.1181 -9.7838 458466.9504 -40.0854 -39.5386 PRESSURE: 922000 -197.054 -318.708 50.6949 -318.708 -405.048 101.754 50.6949 101.754 -283.695 GPRESSURE: 922000 -219.072 -358.861 250.813 -221.903 -329.524 60.2547 102.02 85.8082 -206.03 PRESSAVG: 922000 98.0881 -26.3505 -11.3703 -26.3505 -56.4701 12.1035 -11.3703 12.1035 47.9986 GPRESSAVG: 922000 91.9465 -37.737 -9.23942 -22.033 -58.2335 14.1597 2.55085 7.00735 54.1581 TIMING: 922000 CPU: 4906.26, 0.028783/step Wall: 4906.26, 0.028783/step, 0.639622 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: 922000 2927.6541 12587.5534 6619.7778 266.9108 -120611.2304 1158.0209 0.0000 0.0000 31885.1639 -65166.1494 310.4930 -64939.5229 -64948.6567 311.8330 -295.2656 -251.5420 458236.0942 29.8722 29.2904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 922000 WRITING COORDINATES TO DCD FILE AT STEP 922000 WRITING COORDINATES TO RESTART FILE AT STEP 922000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 922000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 922050 -342.632 47.883 153.062 47.883 -300.567 20.1487 153.062 20.1487 231.751 GPRESSURE: 922050 -243.118 -145.239 297.088 26.8117 -274.141 84.5096 16.4982 -62.9933 212.234 PRESSAVG: 922050 13.5804 75.0486 -2.71846 75.0486 -147.066 156.009 -2.71846 156.009 -77.2784 GPRESSAVG: 922050 14.2893 78.397 -9.04947 85.4257 -147.63 147.141 -9.74479 162.272 -76.5866 ENERGY: 922050 2889.0049 12520.1053 6528.5034 278.7897 -120823.1219 1270.1993 0.0000 0.0000 32179.6589 -65156.8604 313.3607 -64933.0681 -64931.9730 311.4087 -137.1493 -101.6752 459060.0624 -70.2547 -69.9758 PRESSURE: 922100 307.9 106.437 7.73052 106.437 -308.415 351.176 7.73052 351.176 241.627 GPRESSURE: 922100 171.012 33.055 93.6577 50.075 -332.652 291.579 -14.7662 287.797 452.738 PRESSAVG: 922100 -54.0105 87.3527 150.354 87.3527 -226.897 50.6898 150.354 50.6898 -52.1297 GPRESSAVG: 922100 -60.8345 84.4406 154.329 79.1637 -228.191 55.5398 147.78 45.0456 -50.1163 ENERGY: 922100 2866.8315 12476.7126 6568.3667 265.5013 -120963.3817 1492.2720 0.0000 0.0000 32056.6571 -65237.0405 312.1629 -65015.8807 -65006.3851 311.2401 80.3704 97.0327 458789.9549 -111.0125 -113.0473 PRESSURE: 922150 -177.095 -5.95183 -175.007 -5.95183 -512.421 -111.887 -175.007 -111.887 -55.8764 GPRESSURE: 922150 -98.1053 -91.6763 -170.609 -26.7798 -482.266 -132.063 -148.123 -7.97595 -73.0919 PRESSAVG: 922150 58.9616 -81.9245 117.313 -81.9245 -54.6499 60.8801 117.313 60.8801 -24.5511 GPRESSAVG: 922150 63.3752 -70.9151 112.562 -86.2743 -63.2827 60.5857 115.416 69.2009 -18.7284 ENERGY: 922150 2948.7402 12463.5757 6556.6609 273.2082 -121043.5017 1426.8536 0.0000 0.0000 32022.9173 -65351.5457 311.8344 -65126.8913 -65129.1839 310.8469 -248.4641 -217.8212 459119.2394 -6.7464 -6.2119 PRESSURE: 922200 107.546 -97.9796 145.119 -97.9796 97.5577 -131.712 145.119 -131.712 -8.83658 GPRESSURE: 922200 235.098 -196.035 130.248 -91.9276 95.6811 -77.5689 179.26 -143.792 -72.491 PRESSAVG: 922200 -243.931 9.42077 -74.3217 9.42077 -74.576 96.1135 -74.3217 96.1135 23.9347 GPRESSAVG: 922200 -239.322 10.2692 -69.5689 6.86819 -69.4066 95.0637 -79.1633 96.122 15.6968 ENERGY: 922200 2889.0623 12480.0766 6569.5302 261.5362 -121008.7802 1552.3507 0.0000 0.0000 31823.1475 -65433.0767 309.8890 -65204.9080 -65218.8143 310.6272 65.4224 86.0961 458874.4624 -98.1908 -97.6772 PRESSURE: 922250 446.025 76.3991 -283.186 76.3991 187.632 -53.5988 -283.186 -53.5988 26.1829 GPRESSURE: 922250 392.293 147.984 -298.298 36.8022 269.404 64.4864 -154.276 -215.339 65.541 PRESSAVG: 922250 87.3229 90.8334 34.5094 90.8334 -117.727 -4.77743 34.5094 -4.77743 -17.6866 GPRESSAVG: 922250 76.4451 90.8542 35.2471 92.81 -110.623 1.50072 47.1057 -2.13635 -20.8539 ENERGY: 922250 2937.5142 12379.6936 6528.3237 241.1523 -120819.3542 1207.0468 0.0000 0.0000 32042.8954 -65482.7282 312.0289 -65259.5829 -65254.5877 310.3382 219.9467 242.4128 458674.6700 -16.0301 -18.3440 PRESSURE: 922300 -302.847 321.581 44.0491 321.581 -275.204 -88.3963 44.0491 -88.3963 -437.545 GPRESSURE: 922300 -374.796 242.55 93.2218 381.958 -163.74 -151.239 -24.4493 -17.0008 -380.057 PRESSAVG: 922300 31.3489 107.524 -3.54289 107.524 101.143 -133.346 -3.54289 -133.346 28.8487 GPRESSAVG: 922300 27.9292 112.352 0.822606 101.249 97.3385 -143.232 -15.3203 -131.439 38.0582 ENERGY: 922300 2987.7444 12457.3096 6543.4441 271.3633 -121035.8136 1353.9943 0.0000 0.0000 31944.9874 -65476.9706 311.0755 -65250.2811 -65259.3217 310.4777 -338.5318 -306.1978 458134.9914 53.7803 54.4420 PRESSURE: 922350 84.2114 204.311 -7.95123 204.311 549.529 113.655 -7.95123 113.655 -13.6199 GPRESSURE: 922350 242.972 200.782 102.215 208.291 525.444 161.233 -159.837 166.953 -81.8673 PRESSAVG: 922350 97.3569 84.8118 69.865 84.8118 33.6223 22.612 69.865 22.612 148.25 GPRESSAVG: 922350 108.949 80.0489 54.3209 84.0134 28.3443 26.5306 73.0195 22.9479 143.804 ENERGY: 922350 2899.6669 12486.7865 6547.2691 287.6748 -121076.8672 1457.2653 0.0000 0.0000 32055.3374 -65342.8672 312.1501 -65117.2517 -65123.7980 310.9347 206.7068 228.8495 458235.0434 93.0765 93.6991 PRESSURE: 922400 -199.895 -81.0547 -106.171 -81.0547 49.7177 368.28 -106.171 368.28 81.2356 GPRESSURE: 922400 -227.33 -107.988 -64.7645 -125.953 123.751 418.344 -99.0415 278.695 116.336 PRESSAVG: 922400 -39.4641 -15.1482 -156.324 -15.1482 105.33 102.026 -156.324 102.026 -53.0102 GPRESSAVG: 922400 -38.561 -8.45544 -134.767 -18.7219 105.085 108.438 -154.441 90.7414 -49.6737 ENERGY: 922400 2914.0194 12555.3365 6544.9867 253.8170 -120737.5789 1229.1785 0.0000 0.0000 31917.8052 -65322.4356 310.8108 -65097.1018 -65100.5902 311.3180 -22.9806 4.2521 458779.9172 4.2852 5.6169 PRESSURE: 922450 -43.5589 406.092 69.5907 406.092 114.48 246.056 69.5907 246.056 81.3139 GPRESSURE: 922450 6.10149 445.313 -113.485 402.951 93.2737 334.522 192.07 149.711 132.954 PRESSAVG: 922450 324.797 115.697 67.5602 115.697 -31.2338 64.7839 67.5602 64.7839 40.3113 GPRESSAVG: 922450 328.747 115.745 61.8561 130.78 -34.9336 52.045 70.6224 73.5479 38.9044 ENERGY: 922450 2905.8081 12471.6912 6512.8396 268.5867 -120875.7654 1344.0627 0.0000 0.0000 31942.0093 -65430.7679 311.0465 -65211.6388 -65189.9126 310.6196 50.7449 77.4432 458424.6531 111.2916 110.9061 PRESSURE: 922500 -367.317 316.871 18.9615 316.871 -343.942 -50.2363 18.9615 -50.2363 -284.586 GPRESSURE: 922500 -355.667 282.454 89.1764 93.1196 -306.381 -62.9233 28.3822 -103.364 -240.574 PRESSAVG: 922500 -50.6015 71.9324 -5.02847 71.9324 -305.493 -43.7411 -5.02847 -43.7411 -128.465 GPRESSAVG: 922500 -60.0264 73.3734 4.45894 56.5213 -300.475 -28.458 -11.8663 -39.6595 -128.507 TIMING: 922500 CPU: 4920.67, 0.0288351/step Wall: 4920.67, 0.0288351/step, 0.636774 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: 922500 3026.1051 12470.1009 6577.7788 236.7272 -120654.5671 1152.3440 0.0000 0.0000 31743.8917 -65447.6194 309.1173 -65224.9981 -65220.7853 310.3756 -331.9486 -300.8739 459211.8091 -161.5198 -163.0028 PRESSURE: 922550 -736.223 -22.5082 -150.103 -22.5082 -397.351 -239.883 -150.103 -239.883 -354.557 GPRESSURE: 922550 -663.593 -40.3835 -80.1183 37.6651 -380.029 -465.396 -66.5223 -271.898 -341.39 PRESSAVG: 922550 -187.927 75.5242 101.653 75.5242 -118.763 26.6876 101.653 26.6876 -69.9241 GPRESSAVG: 922550 -193.858 72.3558 104.366 89.5614 -120.253 26.5814 111.884 3.94679 -64.362 ENERGY: 922550 2924.8819 12436.9947 6568.5517 271.6281 -120730.1909 1267.3544 0.0000 0.0000 31832.0701 -65428.7100 309.9759 -65209.5641 -65195.5797 309.6703 -496.0439 -461.6709 459501.8336 -125.5380 -126.1580 PRESSURE: 922600 -152.898 233.147 192.646 233.147 -134.335 -97.4927 192.646 -97.4927 242.502 GPRESSURE: 922600 -145.34 108.221 333.227 266.547 -84.9089 -4.23785 -103.231 15.3976 201.994 PRESSAVG: 922600 -70.8509 72.5807 -25.9422 72.5807 -10.4836 -152.182 -25.9422 -152.182 53.7136 GPRESSAVG: 922600 -64.6003 75.5037 -41.8722 64.9232 -6.71888 -158.865 -22.6374 -133.877 44.335 ENERGY: 922600 2895.0343 12535.4809 6601.4414 263.5382 -121252.4376 1587.6800 0.0000 0.0000 31966.6138 -65402.6491 311.2861 -65177.0121 -65187.5253 311.1374 -14.9103 -9.4183 459261.6179 -9.2070 -8.9947 PRESSURE: 922650 -136.556 12.5197 355.523 12.5197 219.125 -53.61 355.523 -53.61 26.7845 GPRESSURE: 922650 -123.963 -48.4062 376.214 82.6294 190.538 -56.6895 250.608 -50.2145 150.753 PRESSAVG: 922650 -110.185 56.8913 -23.7432 56.8913 42.5818 37.0488 -23.7432 37.0488 -40.0451 GPRESSAVG: 922650 -110.77 55.3972 -26.8983 53.1885 38.0243 39.9704 -19.1179 39.9511 -34.8736 ENERGY: 922650 2937.5927 12405.2464 6617.5752 258.1379 -120947.4498 1403.4662 0.0000 0.0000 31904.7212 -65420.7103 310.6834 -65195.9626 -65204.9360 310.5243 36.4512 72.4428 460081.5793 -35.8827 -35.8731 PRESSURE: 922700 172.274 164.715 -264.105 164.715 -243.213 -9.86378 -264.105 -9.86378 126.442 GPRESSURE: 922700 210.164 154.486 -184.698 318.858 -158.131 -65.3443 -180.42 35.5174 115.393 PRESSAVG: 922700 -72.5629 145.287 -15.6533 145.287 -238.884 21.5869 -15.6533 21.5869 -54.0755 GPRESSAVG: 922700 -76.2138 147.637 -3.8735 148.446 -232.057 20.5413 -5.86444 22.5823 -57.8152 ENERGY: 922700 2947.9058 12418.3075 6506.3798 244.3985 -120604.9217 1273.5865 0.0000 0.0000 31642.0389 -65572.3048 308.1254 -65352.7755 -65339.7979 309.3417 18.5009 55.8088 460061.1673 -121.8410 -122.0287 PRESSURE: 922750 -619.88 217.792 13.1752 217.792 -517.63 -111.588 13.1752 -111.588 -600.597 GPRESSURE: 922750 -501.423 212.218 32.892 232.61 -617.859 -152.936 -68.4645 -133.743 -526.264 PRESSAVG: 922750 67.4639 27.3707 16.4461 27.3707 -68.3351 -42.5264 16.4461 -42.5264 -51.8 GPRESSAVG: 922750 73.5668 28.7426 21.5519 25.1657 -74.8586 -51.2264 11.3639 -42.1318 -50.7413 ENERGY: 922750 2895.3279 12433.1069 6494.1590 264.2319 -120722.8799 1059.3927 0.0000 0.0000 31949.9787 -65626.6826 311.1241 -65407.1732 -65396.3807 309.0685 -579.3692 -548.5156 460096.2362 -17.5570 -17.3444 PRESSURE: 922800 172.168 100.339 -229.136 100.339 259.061 80.8346 -229.136 80.8346 288.183 GPRESSURE: 922800 141.165 44.1195 -161.085 122.45 244.519 118.081 -65.9895 -67.2929 399.974 PRESSAVG: 922800 -242.196 -41.8633 -178.198 -41.8633 -68.0459 -72.3135 -178.198 -72.3135 -121.028 GPRESSAVG: 922800 -251.527 -46.9634 -184.174 -45.6693 -63.4929 -60.3144 -178.889 -80.0351 -113.493 ENERGY: 922800 2881.2455 12306.2960 6553.4460 273.9720 -120859.1927 1393.9520 0.0000 0.0000 31737.7097 -65712.5715 309.0571 -65491.0963 -65492.7625 308.9978 239.8040 261.8859 459185.8869 -143.7565 -142.8377 PRESSURE: 922850 -173.783 263.315 283.936 263.315 -174.401 356.309 283.936 356.309 72.2539 GPRESSURE: 922850 -146.918 277.167 207.428 281.721 -110.195 404.914 180.005 290.955 46.3941 PRESSAVG: 922850 41.1767 73.1729 26.7562 73.1729 -45.3272 -16.8789 26.7562 -16.8789 34.8546 GPRESSAVG: 922850 43.9763 67.7751 36.0195 85.5246 -45.5368 -27.2453 24.6389 -9.21996 26.6008 ENERGY: 922850 2904.9603 12401.6466 6478.9587 262.6175 -120775.0364 1285.4729 0.0000 0.0000 31883.5228 -65557.8576 310.4770 -65338.6349 -65332.8845 309.3170 -91.9767 -70.2396 459714.0752 10.2347 8.3468 PRESSURE: 922900 351.266 50.7365 25.3327 50.7365 -6.25429 -117.536 25.3327 -117.536 35.3425 GPRESSURE: 922900 382.79 18.1111 -88.4682 -40.6102 -5.42698 -98.0867 91.0294 -241.302 67.8508 PRESSAVG: 922900 74.5606 12.1865 49.3874 12.1865 -37.7417 -53.6741 49.3874 -53.6741 -74.9315 GPRESSAVG: 922900 69.5813 16.2022 35.9508 -2.565 -41.5433 -51.3762 58.4419 -55.5531 -78.7531 ENERGY: 922900 2867.5967 12511.2808 6525.3486 253.9446 -120952.3629 1413.2857 0.0000 0.0000 31720.3966 -65660.5099 308.8885 -65439.2594 -65441.0101 309.1127 126.7848 148.4047 459131.3193 -12.7042 -16.9050 PRESSURE: 922950 -55.4641 -231.081 156.594 -231.081 -303.655 -59.0713 156.594 -59.0713 -803.089 GPRESSURE: 922950 -101.794 -113.444 236.18 -267.782 -330.513 -135.668 80.5486 10.9931 -636.542 PRESSAVG: 922950 59.5361 85.389 83.0239 85.389 -34.3891 -11.9534 83.0239 -11.9534 -117.05 GPRESSAVG: 922950 62.9803 92.3199 84.6548 78.2707 -37.543 -19.0676 84.6746 -6.43653 -115.399 ENERGY: 922950 2989.5298 12411.7832 6528.9987 268.5348 -120649.9157 1192.8190 0.0000 0.0000 31667.5502 -65590.6998 308.3739 -65372.0536 -65364.6902 309.2667 -387.4026 -356.2827 459983.9142 -30.6344 -29.9873 WRITING COORDINATES TO DCD FILE AT STEP 923000 WRITING COORDINATES TO RESTART FILE AT STEP 923000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 923000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 923000 -32.6529 97.0451 -195.39 97.0451 80.3034 -359.553 -195.39 -359.553 326.065 GPRESSURE: 923000 47.0346 121.834 -341.567 -65.4545 19.7224 -300.529 -178.612 -268.72 420.06 PRESSAVG: 923000 94.0909 24.0779 -14.6077 24.0779 -176.362 -95.6559 -14.6077 -95.6559 -67.9118 GPRESSAVG: 923000 96.2899 27.3247 -17.9833 26.5061 -179.474 -93.8519 -22.641 -91.8184 -66.8039 TIMING: 923000 CPU: 4935.06, 0.0287775/step Wall: 4935.06, 0.0287775/step, 0.631506 hours remaining, 81830 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 923000 2884.1672 12452.6131 6501.8524 270.1314 -120889.4364 1509.7003 0.0000 0.0000 31602.2684 -65668.7037 307.7382 -65445.1641 -65454.2756 309.8616 124.5718 162.2724 459076.0098 -50.0609 -49.9960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 923000 PRESSURE: 923050 -3.81434 254.841 -19.4254 254.841 29.6246 -154.002 -19.4254 -154.002 -49.4163 GPRESSURE: 923050 25.4518 251.87 -68.0307 155.944 135.651 -180.923 89.0235 -58.6642 -138.044 PRESSAVG: 923050 76.7996 117.124 105.756 117.124 134.139 -31.7979 105.756 -31.7979 33.151 GPRESSAVG: 923050 81.4248 112.331 103.675 117.028 140.645 -35.3684 111.711 -29.972 21.8029 ENERGY: 923050 2850.1754 12295.2161 6539.6849 271.7909 -120983.3367 1506.1005 0.0000 0.0000 31819.9935 -65700.3753 309.8583 -65485.0607 -65463.1062 308.9726 -7.8687 7.6862 458301.5254 81.3633 81.2908 PRESSURE: 923100 334.804 175.149 62.9576 175.149 195.732 27.5063 62.9576 27.5063 -319.624 GPRESSURE: 923100 313.664 212.323 37.248 208.951 230.687 17.4634 126.528 90.5818 -288.967 PRESSAVG: 923100 -12.7812 -29.5762 145.032 -29.5762 187.801 9.57259 145.032 9.57259 12.3981 GPRESSAVG: 923100 -19.1578 -27.2562 140.999 -21.7898 193.385 26.3266 148.977 -3.90397 12.1485 ENERGY: 923100 2843.4872 12414.2815 6507.2729 271.7640 -121022.8492 1394.2333 0.0000 0.0000 31885.0308 -65706.7794 310.4917 -65484.9461 -65490.0700 308.8008 70.3040 85.1281 459071.7540 62.4726 62.1254 PRESSURE: 923150 -15.3663 149.414 42.0392 149.414 634.177 330.74 42.0392 330.74 124.297 GPRESSURE: 923150 43.8114 83.6095 -1.47801 4.98037 584.946 209.991 -3.25454 235.885 134.002 PRESSAVG: 923150 -23.3594 111.884 33.1044 111.884 -78.3933 58.2865 33.1044 58.2865 -113.261 GPRESSAVG: 923150 -17.7404 115.781 39.2604 102.715 -91.8207 52.6888 36.767 66.9813 -113.377 ENERGY: 923150 2838.0199 12409.8431 6476.4566 265.4490 -121091.7610 1418.0414 0.0000 0.0000 31843.4049 -65840.5462 310.0863 -65615.6172 -65631.4850 309.1886 247.7025 254.2529 458567.1341 -71.6711 -74.3127 PRESSURE: 923200 104.489 -63.2863 -146.839 -63.2863 318.455 15.4913 -146.839 15.4913 298.4 GPRESSURE: 923200 54.4868 73.9233 -136.291 -60.9973 400.768 74.6131 -221.745 -57.7198 382.236 PRESSAVG: 923200 41.5719 107.653 11.3249 107.653 40.8887 -25.4878 11.3249 -25.4878 46.4439 GPRESSAVG: 923200 42.6769 109.469 18.4903 115.039 40.6222 -16.0121 4.83497 -26.8562 45.6289 ENERGY: 923200 2827.7840 12403.5362 6529.4874 290.3116 -120870.9076 1362.0181 0.0000 0.0000 31691.3614 -65766.4089 308.6057 -65546.8371 -65542.4432 308.4776 240.4479 279.1636 458861.8705 42.9682 42.9760 PRESSURE: 923250 -55.9275 -73.8165 -225.808 -73.8165 -319.764 -136.292 -225.808 -136.292 -34.6799 GPRESSURE: 923250 -146.394 -244.361 -6.43666 -88.1676 -306.467 -80.4531 -265.177 -225.461 120.562 PRESSAVG: 923250 22.9462 55.904 47.5248 55.904 93.7911 -137.447 47.5248 -137.447 -66.7052 GPRESSAVG: 923250 17.7611 51.6193 40.3288 62.5549 98.715 -138.484 46.9997 -130.419 -60.2064 ENERGY: 923250 2924.6194 12473.1012 6478.7325 258.4148 -121140.3891 1420.6462 0.0000 0.0000 31923.5055 -65661.3695 310.8663 -65440.8993 -65438.9815 309.5096 -136.7904 -110.7664 458533.1811 16.6774 18.7566 PRESSURE: 923300 -150.265 207.484 247.105 207.484 432.027 -337.905 247.105 -337.905 203.56 GPRESSURE: 923300 -74.9711 84.8152 240.113 222.918 433.735 -276.12 309.962 -438.638 237.099 PRESSAVG: 923300 44.6466 -96.1103 123.268 -96.1103 153.072 -60.3354 123.268 -60.3354 53.3024 GPRESSAVG: 923300 44.62 -88.152 121.784 -89.2803 147.869 -54.1564 135.999 -68.935 52.855 ENERGY: 923300 2829.3331 12410.1424 6473.4895 270.2934 -120745.1713 1316.2466 0.0000 0.0000 31799.1780 -65646.4882 309.6556 -65426.1766 -65421.7757 310.0061 161.7738 198.6211 459297.9952 83.6738 81.7813 PRESSURE: 923350 -58.4869 230.248 -25.8834 230.248 -194.909 -109.43 -25.8834 -109.43 -367.959 GPRESSURE: 923350 -143.778 309.469 -45.5503 171.636 -183.481 -212.609 -222.874 8.63496 -254.824 PRESSAVG: 923350 41.6784 82.1041 78.0649 82.1041 17.5309 -67.3743 78.0649 -67.3743 -21.085 GPRESSAVG: 923350 42.772 77.144 77.1296 77.6923 17.5434 -78.9789 62.1939 -73.0232 -22.3713 ENERGY: 923350 2883.0061 12335.5448 6542.7008 254.5787 -120877.7908 1471.0323 0.0000 0.0000 31714.6411 -65676.2872 308.8324 -65452.3537 -65460.7831 309.5531 -207.1182 -194.0275 459305.7106 12.7081 12.6480 PRESSURE: 923400 -63.2792 250.694 425.581 250.694 -17.4763 168.222 425.581 168.222 -120.166 GPRESSURE: 923400 107.384 340.325 468.712 175.322 -46.9507 271.424 462.008 207.213 -192.665 PRESSAVG: 923400 267.884 84.3879 -10.6792 84.3879 104.897 -22.9064 -10.6792 -22.9064 17.4263 GPRESSAVG: 923400 265.869 78.9213 -13.0637 92.221 104.53 -14.7818 -7.15232 -23.6286 17.0441 ENERGY: 923400 2875.7550 12367.4806 6511.3526 256.9575 -120782.8841 1359.3853 0.0000 0.0000 31606.3710 -65805.5822 307.7781 -65582.3305 -65586.6788 308.4865 -66.9739 -44.0770 459217.9789 130.0691 129.1478 PRESSURE: 923450 154.002 13.0337 154.139 13.0337 -46.0362 -29.12 154.139 -29.12 -69.7038 GPRESSURE: 923450 114.823 -14.0263 153.236 62.3203 -59.2715 -112.774 208.705 32.4476 25.75 PRESSAVG: 923450 -72.2665 126.569 134.248 126.569 14.6948 -12.627 134.248 -12.627 17.6415 GPRESSAVG: 923450 -69.6568 123.858 154.403 119.873 19.913 -18.3927 127.92 -9.28902 17.6901 ENERGY: 923450 2941.4477 12350.2094 6455.1588 270.7094 -121263.3052 1486.2365 0.0000 0.0000 31940.3269 -65819.2164 311.0301 -65597.0618 -65601.0094 309.0633 12.7540 27.1004 458335.1645 -13.3101 -10.6846 PRESSURE: 923500 347.429 -132.196 440.964 -132.196 -42.5104 -237.36 440.964 -237.36 293.672 GPRESSURE: 923500 322.552 -72.0958 386.668 -67.82 -35.617 -285.244 513.426 -244.214 397.892 PRESSAVG: 923500 34.5042 -3.17008 130.639 -3.17008 -50.1191 -71.6456 130.639 -71.6456 -45.6609 GPRESSAVG: 923500 28.2059 -6.05435 123.9 1.10356 -46.6182 -64.3668 138.552 -77.6366 -43.3359 TIMING: 923500 CPU: 4949.44, 0.0287551/step Wall: 4949.44, 0.0287551/step, 0.627021 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: 923500 2785.7929 12372.5318 6520.6193 276.3912 -120906.7185 1455.3572 0.0000 0.0000 31775.6487 -65720.3774 309.4265 -65502.5495 -65491.8572 309.6656 199.5300 228.2756 458255.9527 -20.4252 -20.5827 PRESSURE: 923550 20.5383 169.539 190.766 169.539 126.052 -588.097 190.766 -588.097 224.909 GPRESSURE: 923550 117.759 284.715 94.7804 189.267 134.021 -658.848 149.962 -483.662 222.954 PRESSAVG: 923550 -68.6967 -45.3173 41.6257 -45.3173 158.958 -60.7762 41.6257 -60.7762 3.80802 GPRESSAVG: 923550 -58.2534 -40.2051 45.3366 -51.6408 159.896 -66.3499 38.0285 -47.9271 -2.75849 ENERGY: 923550 2904.1063 12592.3931 6556.0390 247.7818 -121332.2364 1727.0930 0.0000 0.0000 31599.6463 -65705.1768 307.7126 -65481.8202 -65490.5359 309.6741 123.8330 158.2446 458331.2505 31.3563 32.9613 PRESSURE: 923600 61.6773 73.0076 -209.453 73.0076 595.713 137.025 -209.453 137.025 -299.602 GPRESSURE: 923600 -0.439346 48.3288 -208.028 86.1892 592.395 110.489 -113.235 136.374 -200.905 PRESSAVG: 923600 163.24 13.3285 -76.0772 13.3285 201.349 -21.3178 -76.0772 -21.3178 31.7898 GPRESSAVG: 923600 161.316 14.8147 -81.9 4.064 200.836 -18.2214 -70.7394 -33.7142 29.4371 ENERGY: 923600 2795.8838 12399.7450 6501.7464 269.5814 -121117.4055 1422.9734 0.0000 0.0000 32057.1479 -65670.3277 312.1677 -65450.2620 -65445.2011 310.5774 119.2626 130.3501 458623.5313 132.1262 130.5300 PRESSURE: 923650 -373.358 13.3727 -135.861 13.3727 -75.5353 -58.0845 -135.861 -58.0845 -391.183 GPRESSURE: 923650 -381.59 208.517 -115.387 79.0608 -11.5341 -98.4973 -104.349 -101.818 -346.143 PRESSAVG: 923650 -111.59 -26.6633 -46.9855 -26.6633 277.522 -140.623 -46.9855 -140.623 -23.5099 GPRESSAVG: 923650 -119.21 -32.5333 -41.4137 -18.9407 283.943 -135.73 -39.1859 -144.153 -24.0882 ENERGY: 923650 2894.2453 12374.9451 6459.6187 279.7252 -120753.0979 1252.7471 0.0000 0.0000 31840.5946 -65651.2218 310.0589 -65429.4714 -65434.7830 309.9622 -280.0254 -246.4222 458676.2671 47.4743 46.8817 PRESSURE: 923700 -115.53 -166.979 136.457 -166.979 -260.322 -35.1751 136.457 -35.1751 66.6362 GPRESSURE: 923700 -139.894 -162.51 -38.2939 -145.963 -285.632 17.1132 211.41 -7.50271 202.314 PRESSAVG: 923700 -172.974 -18.5539 76.5102 -18.5539 5.57373 -65.2959 76.5102 -65.2959 72.883 GPRESSAVG: 923700 -170.574 -15.5626 59.3292 -25.2496 -7.3813 -74.4471 61.5188 -55.1881 80.1116 ENERGY: 923700 2920.3617 12426.0310 6477.9431 264.3202 -120353.8978 1069.9444 0.0000 0.0000 31620.6640 -65574.6336 307.9173 -65355.0668 -65353.5839 309.4366 -103.0718 -74.4040 458982.1022 -31.5057 -32.6145 PRESSURE: 923750 -139.153 20.3352 -132.29 20.3352 -244.062 69.0207 -132.29 69.0207 -264.878 GPRESSURE: 923750 -277.351 -14.5909 -20.1821 -68.5046 -107.547 117.381 -19.9138 11.1111 -168.789 PRESSAVG: 923750 -85.4937 11.6773 -11.6676 11.6773 -65.845 35.3769 -11.6676 35.3769 17.0005 GPRESSAVG: 923750 -81.7369 9.02892 9.06661 19.4076 -66.5174 37.1156 -0.068231 33.4677 12.1604 ENERGY: 923750 2843.6137 12400.8545 6579.7241 271.0473 -120602.5691 1232.8041 0.0000 0.0000 31633.8455 -65640.6799 308.0457 -65418.2616 -65424.0209 308.7794 -216.0312 -184.5623 458949.3736 -44.7794 -45.3646 PRESSURE: 923800 149.91 200.011 42.0742 200.011 429.735 -239.139 42.0742 -239.139 -358.629 GPRESSURE: 923800 230.381 153.604 156.349 207.819 330.426 -218.47 -105.47 -300.325 -330.713 PRESSAVG: 923800 -246.508 -23.0037 17.7888 -23.0037 -4.37046 53.0484 17.7888 53.0484 8.71059 GPRESSAVG: 923800 -241.348 -12.1414 10.8383 -24.6973 -4.18159 58.4681 14.2685 58.7576 2.95819 ENERGY: 923800 2854.9047 12477.6556 6495.8290 230.1250 -120746.0866 1326.2609 0.0000 0.0000 31675.5635 -65685.7479 308.4519 -65463.4388 -65470.2785 309.4269 73.6720 76.6977 458416.5168 -80.7228 -80.8573 PRESSURE: 923850 -165.288 -91.0304 104.031 -91.0304 -274.917 -189.395 104.031 -189.395 334.171 GPRESSURE: 923850 24.3888 -38.9326 269.644 -65.9153 -304.285 -59.8966 121.139 -278.727 270.617 PRESSAVG: 923850 -88.5493 -32.9876 4.31981 -32.9876 26.916 -126.201 4.31981 -126.201 -19.8676 GPRESSAVG: 923850 -86.2992 -38.6126 3.64874 -29.7621 33.2787 -130.501 -0.910416 -123.173 -17.2812 ENERGY: 923850 2846.2008 12431.9129 6524.0957 238.7481 -120735.9469 1326.4368 0.0000 0.0000 31777.4341 -65591.1184 309.4439 -65373.7871 -65361.4768 309.4131 -35.3447 -3.0931 458124.7640 -27.1670 -23.4339 PRESSURE: 923900 -373.414 69.9998 200.464 69.9998 -366.156 -145.179 200.464 -145.179 -118.406 GPRESSURE: 923900 -501.369 52.3631 298.037 -50.1391 -188.669 -52.414 58.9292 -326.519 -127.175 PRESSAVG: 923900 -32.3842 -15.3903 41.1756 -15.3903 -83.6782 -124.736 41.1756 -124.736 27.0229 GPRESSAVG: 923900 -39.674 -24.6429 35.6022 -23.7012 -76.777 -119.07 53.4702 -140.586 24.8267 ENERGY: 923900 2848.8309 12503.9379 6531.8996 274.7190 -120907.5511 1285.1298 0.0000 0.0000 31791.0171 -65672.0167 309.5762 -65450.9398 -65453.9277 309.7381 -285.9921 -272.4046 458676.4824 -29.6798 -30.5415 PRESSURE: 923950 -141.454 41.9912 241.446 41.9912 309.927 -83.8737 241.446 -83.8737 67.0033 GPRESSURE: 923950 -57.6915 19.3509 204.217 201.423 227.286 9.66637 187.292 -70.5443 134.589 PRESSAVG: 923950 42.0784 -1.25702 53.5845 -1.25702 115.281 101.627 53.5845 101.627 41.8315 GPRESSAVG: 923950 39.9081 -2.84596 69.693 2.87667 108.593 95.5642 36.9935 108.964 46.2769 ENERGY: 923950 2935.0676 12308.8107 6537.2395 255.6270 -120863.1238 1322.1931 0.0000 0.0000 31865.9475 -65638.2384 310.3058 -65418.9598 -65417.7584 310.2274 78.4922 101.3943 458501.7657 66.3971 64.9259 PRESSURE: 924000 140.375 70.1493 -32.6193 70.1493 266.02 41.6135 -32.6193 41.6135 216.182 GPRESSURE: 924000 244.222 8.05098 -83.8344 135.58 248.671 130.733 -111.166 27.4528 247.34 PRESSAVG: 924000 194.64 -52.4393 25.435 -52.4393 322.586 6.66316 25.435 6.66316 13.1869 GPRESSAVG: 924000 200.151 -48.8739 6.03451 -46.9543 323.958 7.28126 28.4515 3.69973 2.67864 TIMING: 924000 CPU: 4963.88, 0.0288881/step Wall: 4963.88, 0.0288881/step, 0.625909 hours remaining, 81799 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 924000 2886.5038 12442.9298 6545.4156 275.9854 -121098.8159 1536.7753 0.0000 0.0000 31975.7114 -65435.4947 311.3747 -65218.1206 -65210.2248 310.5192 207.5257 246.7444 458124.2859 176.8043 175.5957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 924000 WRITING COORDINATES TO DCD FILE AT STEP 924000 WRITING COORDINATES TO RESTART FILE AT STEP 924000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 924000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 924050 -621.283 96.9389 88.8031 96.9389 -359.596 -146.119 88.8031 -146.119 107.064 GPRESSURE: 924050 -623.34 22.8181 78.1704 -85.5758 -221.021 -172.8 84.522 -162.33 53.2297 PRESSAVG: 924050 14.6003 -51.4653 79.5623 -51.4653 55.321 29.6 79.5623 29.6 58.3321 GPRESSAVG: 924050 10.3383 -56.2253 73.2134 -62.3656 55.1098 23.6433 76.1239 28.8545 59.4267 ENERGY: 924050 2843.0663 12390.8982 6469.8409 279.6965 -120772.0832 1291.1622 0.0000 0.0000 32059.3626 -65438.0566 312.1893 -65215.6500 -65224.6664 311.3493 -291.2718 -263.7105 458733.6353 42.7511 41.6249 PRESSURE: 924100 -150.306 239.827 216.642 239.827 -189.267 -129.189 216.642 -129.189 -7.25489 GPRESSURE: 924100 -195.605 208.763 195.184 283.512 -156.871 -99.7965 237.739 -82.6287 30.2328 PRESSAVG: 924100 31.2232 -30.9712 -40.6906 -30.9712 97.2048 60.0967 -40.6906 60.0967 -77.4012 GPRESSAVG: 924100 25.9456 -30.6749 -30.1386 -36.0395 102.372 67.1992 -36.2059 62.0379 -67.861 ENERGY: 924100 2873.5824 12385.5886 6576.4883 283.8718 -120462.5512 1075.8033 0.0000 0.0000 31906.6354 -65360.5814 310.7020 -65140.0562 -65138.6038 310.5826 -115.6094 -107.4142 459348.8478 17.0089 20.1522 PRESSURE: 924150 577.773 53.3292 -407.344 53.3292 378.432 105.176 -407.344 105.176 318.509 GPRESSURE: 924150 545.497 137.422 -441.855 39.0482 422.214 87.917 -328.258 61.4498 347.937 PRESSAVG: 924150 -62.1269 13.3768 -8.41491 13.3768 -107.499 -38.9232 -8.41491 -38.9232 -64.8656 GPRESSAVG: 924150 -61.7497 13.0353 -10.9957 16.9767 -105.267 -40.5702 -6.69105 -42.0815 -59.4101 ENERGY: 924150 2841.6757 12376.6939 6572.6998 265.5249 -121031.6341 1513.2658 0.0000 0.0000 32172.1887 -65289.5853 313.2880 -65069.0350 -65065.9491 311.1217 424.9049 438.5493 458826.9182 -78.1638 -75.4755 PRESSURE: 924200 169.879 48.4822 -201.874 48.4822 235.841 131.964 -201.874 131.964 -509.542 GPRESSURE: 924200 173.95 -33.6899 -117.507 125.72 131.438 163.5 -174.696 88.5488 -338.332 PRESSAVG: 924200 265.878 -47.5357 -203.36 -47.5357 147.818 -27.1125 -203.36 -27.1125 18.5754 GPRESSAVG: 924200 272.215 -56.7716 -199.089 -37.5586 147.901 -26.2873 -195.566 -27.6958 16.2338 ENERGY: 924200 2934.1487 12342.5832 6533.1417 250.6923 -120851.0697 1436.1882 0.0000 0.0000 31998.2099 -65356.1058 311.5938 -65133.8331 -65137.8037 312.1327 -34.6076 -10.9817 459529.5338 144.0903 145.4500 PRESSURE: 924250 89.8391 -97.891 89.0306 -97.891 -178.127 -65.4151 89.0306 -65.4151 -215.209 GPRESSURE: 924250 163.786 11.739 95.7759 -60.7025 -92.0854 7.33375 59.6802 -33.1533 -243.683 PRESSAVG: 924250 -33.8338 141.539 23.4953 141.539 208.635 -43.9449 23.4953 -43.9449 51.9308 GPRESSAVG: 924250 -31.9559 147.886 22.4757 130.359 214.542 -45.2483 21.4743 -46.4776 42.8986 ENERGY: 924250 2904.4497 12353.4135 6559.1043 268.2697 -120857.5246 1551.7560 0.0000 0.0000 31925.6113 -65294.9201 310.8868 -65075.2392 -65073.2123 311.8457 -101.1656 -57.3273 459676.0151 75.5774 75.1617 PRESSURE: 924300 -314.551 -195.697 140.703 -195.697 -227.709 -245.043 140.703 -245.043 454.259 GPRESSURE: 924300 -334.56 -99.7172 33.8277 -218.709 -99.402 -236.934 193.571 -126.754 443.112 PRESSAVG: 924300 121.793 -18.2538 -4.14025 -18.2538 5.57323 -51.1246 -4.14025 -51.1246 -23.7489 GPRESSAVG: 924300 117.451 -23.5018 -2.96704 -15.036 0.336943 -50.4375 0.909585 -54.0098 -18.6928 ENERGY: 924300 2867.3293 12488.3669 6492.0062 240.9412 -120724.6824 1301.0883 0.0000 0.0000 32025.2244 -65309.7261 311.8568 -65090.5006 -65086.5513 311.0940 -29.3336 3.0501 459863.3686 34.5392 33.0318 PRESSURE: 924350 -12.5979 196.403 -1.4678 196.403 -400.055 57.0057 -1.4678 57.0057 155.396 GPRESSURE: 924350 -8.87146 126.192 -35.2644 200.332 -369.665 177.067 59.4974 10.5697 196.436 PRESSAVG: 924350 -83.1025 6.19215 -123.99 6.19215 23.9166 5.62912 -123.99 5.62912 -12.1269 GPRESSAVG: 924350 -91.1646 -1.61184 -117.952 5.70282 26.6249 8.42554 -141.027 5.91956 -7.83406 ENERGY: 924350 2914.3455 12405.4905 6565.6388 265.6225 -120515.4312 1256.7387 0.0000 0.0000 31720.4449 -65387.1502 308.8889 -65162.1140 -65177.1052 310.6583 -85.7522 -60.7001 460083.9201 -23.7709 -24.1246 LDB: TIME 4982.2 LOAD: AVG 2.65524 MAX 2.77645 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.80815 LDB: TIME 4982.2 LOAD: AVG 2.65524 MAX 2.70813 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.80815 PRESSURE: 924400 -181.587 27.9908 42.1957 27.9908 50.2389 304.559 42.1957 304.559 -116.137 GPRESSURE: 924400 26.9321 62.1532 -49.8705 57.9549 -116.949 237.511 71.7847 277.641 -102.657 PRESSAVG: 924400 11.8316 60.5557 10.9298 60.5557 -100.891 178.29 10.9298 178.29 18.8257 GPRESSAVG: 924400 23.9579 52.1195 -1.5787 70.7357 -103.929 170.789 29.8177 185.365 21.627 ENERGY: 924400 2868.0307 12480.8601 6590.4677 258.8416 -120746.9121 1443.3195 0.0000 0.0000 31760.1777 -65345.2149 309.2759 -65120.3806 -65137.7364 310.6106 -82.4952 -64.2246 460061.2096 -23.4112 -19.4479 PRESSURE: 924450 234.396 5.44014 115.84 5.44014 -28.8681 -368.606 115.84 -368.606 124.158 GPRESSURE: 924450 214.437 202.727 188.534 -31.9923 -80.1816 -388.983 137.205 -296.32 206.098 PRESSAVG: 924450 -30.517 -77.1767 -100.74 -77.1767 -234.285 -12.8706 -100.74 -12.8706 5.7589 GPRESSAVG: 924450 -36.446 -69.7212 -90.3069 -76.3593 -241.152 -10.3716 -106.489 -1.08247 12.3005 ENERGY: 924450 2896.5783 12431.0884 6579.3304 266.2101 -120597.3842 1231.2645 0.0000 0.0000 31884.4975 -65308.4150 310.4865 -65085.6514 -65092.7932 310.9372 109.8954 113.4510 460351.4121 -86.3479 -88.4323 PRESSURE: 924500 237.913 119.764 -11.2071 119.764 77.6958 -5.73388 -11.2071 -5.73388 211.644 GPRESSURE: 924500 288.2 61.4093 -78.6536 117.581 35.6873 -29.6746 -91.1968 96.8028 327.728 PRESSAVG: 924500 64.9938 5.03076 -65.9344 5.03076 -187.615 -39.1125 -65.9344 -39.1125 -44.4803 GPRESSAVG: 924500 68.9829 -5.58274 -72.57 13.5052 -179.615 -37.6595 -65.8023 -42.7873 -49.1811 TIMING: 924500 CPU: 4978.36, 0.0289466/step Wall: 4978.36, 0.0289466/step, 0.623156 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: 924500 2913.4657 12446.8830 6508.1258 256.7211 -120496.3068 1300.8016 0.0000 0.0000 31919.9275 -65150.3821 310.8315 -64927.6907 -64935.7760 310.4905 175.7511 217.2051 459738.0065 -55.7005 -53.2710 PRESSURE: 924550 540.825 271.557 -74.8482 271.557 -91.2164 152.176 -74.8482 152.176 -354.501 GPRESSURE: 924550 552.34 310.785 60.8016 270.068 -71.1114 -3.69684 -67.0949 161.502 -360.258 PRESSAVG: 924550 101.307 122.215 41.7154 122.215 -101.356 -12.1388 41.7154 -12.1388 -29.9475 GPRESSAVG: 924550 105.748 142.229 51.7776 107.421 -107.328 -10.5683 45.1588 -17.3347 -26.5672 ENERGY: 924550 2849.5167 12435.5956 6562.5525 259.9036 -120713.0766 1421.6619 0.0000 0.0000 32070.1062 -65113.7401 312.2939 -64891.5537 -64892.4644 311.1154 31.7024 40.3235 459724.4868 -9.9990 -9.3822 PRESSURE: 924600 263.382 -207.958 -78.9212 -207.958 -44.8658 79.49 -78.9212 79.49 237.584 GPRESSURE: 924600 333.95 -220.194 59.1676 -246.897 -37.068 115.862 -272.376 24.1075 261.705 PRESSAVG: 924600 149.041 -38.0428 -99.8605 -38.0428 -48.4358 -53.7647 -99.8605 -53.7647 15.2004 GPRESSAVG: 924600 147.064 -54.612 -100.186 -26.2272 -37.2236 -47.7383 -103.112 -54.3012 6.18721 ENERGY: 924600 2861.8887 12508.2314 6563.6951 242.7468 -120759.9199 1380.9071 0.0000 0.0000 32089.4733 -65112.9776 312.4825 -64890.1058 -64891.2529 312.2440 152.0333 186.1958 459817.7804 38.6020 38.6759 PRESSURE: 924650 -7.68021 163.796 -16.8498 163.796 98.167 113.867 -16.8498 113.867 -277.059 GPRESSURE: 924650 -43.6019 142.094 -14.1089 40.7325 175.73 98.4163 -130.124 167.393 -223.699 PRESSAVG: 924650 -47.1724 -71.2805 -95.6145 -71.2805 -1.3873 -65.9415 -95.6145 -65.9415 -111.005 GPRESSAVG: 924650 -44.8228 -57.0624 -98.365 -77.8201 -11.1464 -78.5188 -86.1085 -55.9009 -99.9429 ENERGY: 924650 2877.6620 12345.3044 6505.1420 235.4626 -120497.2018 1361.8719 0.0000 0.0000 31987.9508 -65183.8081 311.4939 -64958.3793 -64967.6242 311.2982 -62.1908 -30.5235 460375.5628 -53.1882 -51.9707 PRESSURE: 924700 -18.1173 -306.951 -41.1942 -306.951 10.1695 117.14 -41.1942 117.14 741.259 GPRESSURE: 924700 35.8039 -288.753 33.7662 -269.083 42.4788 52.4792 -181.893 202.003 731.146 PRESSAVG: 924700 111.533 -117.171 51.8964 -117.171 -33.8017 91.3954 51.8964 91.3954 70.0583 GPRESSAVG: 924700 111.213 -130.06 55.8629 -118.844 -28.26 89.2604 39.7142 76.6857 62.5831 ENERGY: 924700 2851.9741 12462.7983 6544.2298 268.1802 -120817.1384 1456.4522 0.0000 0.0000 31981.0547 -65252.4492 311.4267 -65032.0780 -65021.5844 311.2701 244.4370 269.8095 460350.8556 49.2632 48.5122 PRESSURE: 924750 -171.899 -147.738 -284.549 -147.738 -459.386 7.58768 -284.549 7.58768 -159.948 GPRESSURE: 924750 -169.482 -155.825 -179.899 -112.536 -427.225 19.2209 -452.614 148.073 -106.986 PRESSAVG: 924750 -29.4708 -155.761 -60.4392 -155.761 30.1437 19.5536 -60.4392 19.5536 -80.1007 GPRESSAVG: 924750 -26.1024 -148.963 -56.118 -148.629 26.23 33.3269 -53.9793 26.5124 -78.6593 ENERGY: 924750 2894.7049 12476.5085 6506.7576 249.7901 -120653.7963 1255.8431 0.0000 0.0000 31891.3426 -65378.8496 310.5531 -65152.2491 -65166.3384 310.0082 -263.7444 -234.5645 460481.3713 -26.4759 -26.1772 PRESSURE: 924800 141.737 178.433 102.94 178.433 -285.813 -154.815 102.94 -154.815 185.204 GPRESSURE: 924800 65.2735 179.115 218.34 157.359 -235.391 -89.7878 -25.4073 -53.0697 255.069 PRESSAVG: 924800 -74.5612 -54.5851 -34.8271 -54.5851 -69.5861 -16.9196 -34.8271 -16.9196 25.7046 GPRESSAVG: 924800 -78.4323 -58.3702 -30.2148 -50.3868 -74.3807 -24.6714 -40.3137 -19.7637 29.905 ENERGY: 924800 2838.9077 12298.8742 6552.9160 278.5159 -120842.3172 1266.8310 0.0000 0.0000 32238.9060 -65367.3665 313.9376 -65148.4664 -65129.9517 311.2537 13.7090 28.3170 459784.0655 -39.4809 -40.9693 PRESSURE: 924850 -50.5423 19.6874 -31.7461 19.6874 -249.753 281.14 -31.7461 281.14 -193.042 GPRESSURE: 924850 -52.8084 36.2113 -0.052893 -68.5387 -146.296 265.507 -121.245 270.574 -186.695 PRESSAVG: 924850 100.897 -169.896 -133.047 -169.896 31.5549 -126.956 -133.047 -126.956 156.274 GPRESSAVG: 924850 102.896 -156.69 -135.768 -162.638 35.7606 -119.09 -126.872 -125.678 146.722 ENERGY: 924850 2869.9097 12600.2461 6544.9037 254.4188 -120713.8540 1351.8896 0.0000 0.0000 31843.5726 -65248.9135 310.0879 -65024.5347 -65026.4706 311.3101 -164.4458 -128.5999 460585.9014 96.2420 95.1262 PRESSURE: 924900 -54.879 88.2852 293.588 88.2852 -372.251 92.9731 293.588 92.9731 107.188 GPRESSURE: 924900 86.7199 9.01792 196.753 57.321 -395.347 207.133 109.443 137.275 80.0043 PRESSAVG: 924900 -140.634 -144.487 64.4797 -144.487 -113.145 23.9396 64.4797 23.9396 5.66257 GPRESSAVG: 924900 -145.838 -150.016 61.7477 -165.244 -111.253 17.4784 56.0105 34.6003 7.27458 ENERGY: 924900 2841.7992 12502.7361 6545.9182 267.0846 -120589.3845 1276.5802 0.0000 0.0000 31967.0355 -65188.2307 311.2902 -64965.8747 -64960.0780 310.7683 -106.6475 -76.2078 461098.7015 -82.7053 -83.2720 PRESSURE: 924950 153.157 -104.254 -42.2301 -104.254 -232.071 -42.6705 -42.2301 -42.6705 401.552 GPRESSURE: 924950 138.127 82.3587 104.947 -40.7134 -86.9567 -135.574 16.545 -73.0982 358.26 PRESSAVG: 924950 -98.814 -95.729 -14.6261 -95.729 -211.849 -57.8467 -14.6261 -57.8467 -8.42149 GPRESSAVG: 924950 -91.9392 -99.7936 -5.2561 -80.4415 -210.73 -60.1692 -9.2164 -49.1883 -19.3063 ENERGY: 924950 2847.3295 12475.1281 6555.2098 256.1936 -120756.5478 1477.9630 0.0000 0.0000 31949.7598 -65194.9641 311.1220 -64972.6303 -64966.0165 311.2268 107.5457 136.4770 460633.8741 -106.3614 -107.3251 PRESSURE: 925000 -223.539 183.161 -3.63237 183.161 -566.676 162.19 -3.63237 162.19 -289.331 GPRESSURE: 925000 -173.248 70.3887 -25.0041 108.512 -487.33 -16.949 77.5094 119.239 -321.825 PRESSAVG: 925000 86.733 -87.9734 -113.541 -87.9734 -298.96 -158.14 -113.541 -158.14 -57.2059 GPRESSAVG: 925000 86.1238 -87.8829 -112.243 -100.522 -301.662 -170.912 -110.755 -166.427 -51.3536 TIMING: 925000 CPU: 4992.7, 0.0286881/step Wall: 4992.7, 0.0286881/step, 0.613606 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: 925000 2907.8717 12529.7006 6518.9252 240.0010 -120242.5285 913.4205 0.0000 0.0000 31965.9073 -65166.7020 311.2792 -64939.6083 -64951.5991 311.6411 -359.8488 -327.4675 461996.6551 -89.8110 -88.9639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 925000 WRITING COORDINATES TO DCD FILE AT STEP 925000 WRITING COORDINATES TO RESTART FILE AT STEP 925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 925050 -327.725 -362.274 251.503 -362.274 -697.492 -111.774 251.503 -111.774 130.427 GPRESSURE: 925050 -372.552 -406.644 111.145 -224.485 -700.074 -49.3459 340.53 8.02705 202.328 PRESSAVG: 925050 -101.742 -56.042 122.059 -56.042 -257.103 -25.3879 122.059 -25.3879 -23.8963 GPRESSAVG: 925050 -99.6789 -54.8399 114.401 -46.4865 -259.172 -16.1881 120.872 -23.7332 -27.9238 ENERGY: 925050 2877.6365 12531.1147 6534.6818 250.9701 -120801.8106 1281.5227 0.0000 0.0000 31984.6208 -65341.2640 311.4614 -65117.8112 -65117.1311 310.6755 -298.2636 -290.0995 461118.2785 -127.5803 -128.9248 PRESSURE: 925100 373.362 144.317 124.045 144.317 229.396 222.652 124.045 222.652 -545.451 GPRESSURE: 925100 390.345 100.194 137.205 93.2963 326.074 188.394 216.454 170.045 -547.331 PRESSAVG: 925100 -57.2762 -38.4753 23.0989 -38.4753 -78.9169 -25.3948 23.0989 -25.3948 10.1682 GPRESSAVG: 925100 -55.6048 -41.2281 20.4998 -36.1963 -81.92 -20.4846 33.4155 -22.5572 10.8526 ENERGY: 925100 2843.7390 12553.1085 6514.9579 250.8523 -121076.6115 1599.9734 0.0000 0.0000 31939.4215 -65374.5590 311.0213 -65145.4480 -65167.8757 311.0078 19.1022 56.3629 459561.1638 -42.0083 -42.2241 PRESSURE: 925150 83.2966 -47.4843 304.739 -47.4843 12.0605 133.491 304.739 133.491 53.2353 GPRESSURE: 925150 117.088 -48.0597 289.16 -137.545 14.6697 18.4947 216.312 -20.582 88.8935 PRESSAVG: 925150 42.572 -63.7624 150.87 -63.7624 -15.5244 91.8678 150.87 91.8678 60.1684 GPRESSAVG: 925150 31.6525 -69.7319 146.83 -70.6951 -14.4301 92.2921 136.616 81.1743 56.4555 ENERGY: 925150 2865.0207 12407.0388 6531.9722 273.1304 -120976.1114 1379.4037 0.0000 0.0000 32120.7272 -65398.8185 312.7868 -65179.0695 -65166.5655 311.6375 49.5308 73.5503 459228.3667 29.0720 24.5593 PRESSURE: 925200 -430.144 -293.489 39.5704 -293.489 15.9377 -114.02 39.5704 -114.02 279.326 GPRESSURE: 925200 -256.403 -223.48 -3.87094 -216.445 0.313474 -129.603 179.88 72.2322 218.176 PRESSAVG: 925200 40.3728 -60.0174 81.8882 -60.0174 -59.5508 -83.4067 81.8882 -83.4067 -20.5164 GPRESSAVG: 925200 43.9755 -54.1526 87.9218 -49.1887 -61.6187 -93.6015 83.7315 -78.7261 -19.1129 ENERGY: 925200 2866.4457 12482.9746 6520.8743 243.9354 -120676.8843 1188.2263 0.0000 0.0000 31947.5758 -65426.8521 311.1007 -65209.6487 -65188.7627 310.6104 -44.9601 -12.6382 460274.5903 -13.2314 -12.2520 PRESSURE: 925250 -59.7929 122.826 -225.489 122.826 -39.5277 -91.8618 -225.489 -91.8618 -215.183 GPRESSURE: 925250 -37.1925 3.56339 -193.782 19.0128 24.147 -80.7053 -308.825 -135.851 -218.069 PRESSAVG: 925250 -102.282 -95.9484 112.039 -95.9484 -111.492 -16.7094 112.039 -16.7094 -31.3124 GPRESSAVG: 925250 -96.1725 -97.2829 117.956 -103.971 -111.657 -12.6667 108.77 -18.7217 -26.3185 ENERGY: 925250 2953.4118 12288.5363 6533.1790 271.0889 -120749.4707 1439.9445 0.0000 0.0000 31804.6225 -65458.6877 309.7087 -65238.1111 -65231.1368 310.0997 -104.8344 -77.0383 460291.6246 -81.6953 -78.0492 PRESSURE: 925300 -580.015 -56.2709 -71.5481 -56.2709 -378.261 -55.6087 -71.5481 -55.6087 76.6976 GPRESSURE: 925300 -565.3 -0.282303 -68.6533 -114.69 -417.406 -98.0791 -207.163 -147.505 144.814 PRESSAVG: 925300 -277.75 -53.2269 -13.3327 -53.2269 -139.648 -80.7414 -13.3327 -80.7414 34.0884 GPRESSAVG: 925300 -286.935 -55.0011 -27.1525 -57.9894 -134.326 -84.3671 -19.452 -82.2535 37.004 ENERGY: 925300 2883.0852 12358.0898 6576.5746 248.4518 -120560.3210 1087.9459 0.0000 0.0000 31902.4929 -65503.6808 310.6617 -65280.1804 -65288.4410 309.5674 -293.8595 -279.2970 460404.6467 -127.7698 -128.0857 PRESSURE: 925350 -424.643 116.794 -70.9071 116.794 23.1026 -108.369 -70.9071 -108.369 147.902 GPRESSURE: 925350 -299.964 -78.3786 -133.092 158.422 3.67813 -10.9052 -35.1522 50.5572 120.86 PRESSAVG: 925350 -137.505 -98.8088 14.1231 -98.8088 -100.059 1.78481 14.1231 1.78481 -24.0049 GPRESSAVG: 925350 -134.561 -102.921 22.2198 -105.599 -104.471 9.23198 12.8426 -7.42985 -23.3479 ENERGY: 925350 2927.8588 12364.4820 6540.4537 251.7101 -121133.0072 1516.0893 0.0000 0.0000 32097.7564 -65434.6569 312.5631 -65214.9191 -65212.3645 310.2631 -84.5463 -58.4753 459490.3173 -87.1896 -87.4598 PRESSURE: 925400 54.2547 -206.353 296.414 -206.353 -209.858 -242.797 296.414 -242.797 12.5524 GPRESSURE: 925400 -3.58124 -216.591 272.418 -14.3413 -131.842 -333.966 180.232 -112.515 26.4048 PRESSAVG: 925400 118.994 -47.6432 111.567 -47.6432 70.3552 -126.486 111.567 -126.486 69.2561 GPRESSAVG: 925400 118.982 -43.0515 113.166 -39.0859 72.1026 -131.281 124.023 -121.994 67.5672 ENERGY: 925400 2860.0199 12548.5468 6520.7053 270.2762 -120798.1173 1233.4979 0.0000 0.0000 31900.4240 -65464.6472 310.6416 -65244.8081 -65238.7586 311.4991 -47.6835 -36.3393 459490.7918 86.2016 86.2173 PRESSURE: 925450 45.7083 114.708 -105.81 114.708 164.354 7.05809 -105.81 7.05809 200.777 GPRESSURE: 925450 147.197 52.8578 -67.6685 65.7883 102.853 25.8197 -99.0616 -86.8751 226.286 PRESSAVG: 925450 -167.57 -163.119 18.5366 -163.119 -89.2498 -48.8801 18.5366 -48.8801 35.8261 GPRESSAVG: 925450 -161.614 -164.592 13.0734 -162.512 -92.7629 -42.9794 20.0118 -45.4471 36.3204 ENERGY: 925450 2880.6847 12536.1518 6531.7886 256.9218 -120840.8738 1475.0716 0.0000 0.0000 31887.9450 -65272.3103 310.5200 -65050.0896 -65054.2703 309.9051 136.9464 158.7788 460228.6955 -73.6646 -72.6855 PRESSURE: 925500 -307.169 158.591 -64.289 158.591 -414.688 -115.86 -64.289 -115.86 -215.417 GPRESSURE: 925500 -266.821 146.55 -114.9 118.224 -418.435 -146.383 -63.0327 -134.205 -175.75 PRESSAVG: 925500 -17.2485 -110.686 21.9598 -110.686 -14.4263 -8.82192 21.9598 -8.82192 115.233 GPRESSAVG: 925500 -21.2654 -111.177 24.7524 -108.476 -10.4019 -4.68192 18.1961 -13.5544 117.278 TIMING: 925500 CPU: 5007.1, 0.0287869/step Wall: 5007.1, 0.0287869/step, 0.611723 hours remaining, 81676 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 925500 2946.1918 12406.6851 6642.5291 286.5834 -120690.7896 1259.1378 0.0000 0.0000 31944.8422 -65204.8201 311.0741 -64980.3905 -64990.8219 310.9118 -312.4249 -287.0020 460507.9265 27.8526 28.5369 PRESSURE: 925550 -217.752 -115.715 -60.0404 -115.715 -160.528 -99.292 -60.0404 -99.292 -278.622 GPRESSURE: 925550 -238.998 -141.142 -19.7588 -71.4261 -93.523 -164.695 -78.6013 24.742 -234.451 PRESSAVG: 925550 -115.904 -130.497 95.7238 -130.497 -4.86216 -66.2101 95.7238 -66.2101 0.372472 GPRESSAVG: 925550 -111.203 -125.275 99.9317 -135.553 -3.85706 -72.1285 96.4402 -61.1642 -3.45727 ENERGY: 925550 2865.1207 12498.0362 6581.0191 256.3588 -120678.6505 1262.0033 0.0000 0.0000 31943.8693 -65272.2432 311.0646 -65046.2420 -65059.0858 310.7715 -218.9675 -188.9906 460378.6613 -40.1312 -39.5059 PRESSURE: 925600 175.445 -359.269 10.3751 -359.269 419.63 319.23 10.3751 319.23 -161.027 GPRESSURE: 925600 192.618 -221.503 -63.6382 -495.131 407.514 163.211 67.305 319.977 -80.257 PRESSAVG: 925600 -61.89 -139.252 -77.5283 -139.252 51.1734 74.6368 -77.5283 74.6368 11.5558 GPRESSAVG: 925600 -67.5261 -148.136 -62.1762 -138.857 54.1345 65.2374 -84.817 80.4778 10.235 ENERGY: 925600 2907.2218 12536.6072 6547.6256 256.7416 -121101.5569 1590.0945 0.0000 0.0000 31976.0099 -65287.2563 311.3776 -65065.4610 -65064.4958 311.1648 144.6827 173.2917 459566.2857 0.2797 -1.0522 PRESSURE: 925650 -126.712 -147.318 -213.117 -147.318 482.677 265.679 -213.117 265.679 -301.141 GPRESSURE: 925650 -169.151 45.7942 -244.431 -328.327 554.13 231.248 -97.6341 318.499 -206.976 PRESSAVG: 925650 52.4811 -116.647 27.9473 -116.647 99.0132 -52.2677 27.9473 -52.2677 -23.0807 GPRESSAVG: 925650 47.74 -124.583 18.6887 -115.757 102.686 -45.7255 31.7128 -54.854 -20.8169 ENERGY: 925650 2918.2747 12450.4064 6517.2780 258.0782 -120720.4716 1426.2775 0.0000 0.0000 31928.7285 -65221.4284 310.9172 -65000.5164 -64998.3654 311.6246 18.2751 59.3343 460515.4322 42.8045 43.2031 PRESSURE: 925700 -63.3166 -269.925 -90.7464 -269.925 -66.8886 -215.856 -90.7464 -215.856 -451.129 GPRESSURE: 925700 86.6152 -200.613 -113.679 -231.021 -34.1734 -143.957 -121.222 -145.299 -483.644 PRESSAVG: 925700 131.023 -22.6025 -82.3581 -22.6025 49.7039 80.8878 -82.3581 80.8878 -105.671 GPRESSAVG: 925700 138.241 -4.54769 -81.0923 -35.0348 49.6446 76.207 -71.6857 91.0907 -109.287 ENERGY: 925700 2901.5062 12369.5310 6569.7930 255.8029 -120756.8814 1517.5406 0.0000 0.0000 31880.9609 -65261.7469 310.4520 -65042.6214 -65034.1650 310.8425 -193.7780 -143.7342 460735.6217 25.0186 26.1997 PRESSURE: 925750 -424.629 -235.14 -296.681 -235.14 -671.207 291.787 -296.681 291.787 -440.723 GPRESSURE: 925750 -378.675 -221.657 -140.313 -345.054 -682.248 224.693 -386.198 187.997 -397.562 PRESSAVG: 925750 -123.395 25.9434 -19.7265 25.9434 -53.6914 74.0989 -19.7265 74.0989 19.6519 GPRESSAVG: 925750 -120.8 13.4883 -29.9876 32.4338 -57.9291 84.6419 -2.49162 59.4063 26.4012 ENERGY: 925750 2955.6006 12429.5624 6549.7452 241.3758 -120613.6111 1157.7841 0.0000 0.0000 31893.6016 -65385.9415 310.5751 -65162.8989 -65169.2288 310.8186 -512.1866 -486.1618 460762.4957 -52.4783 -50.7761 PRESSURE: 925800 -611.869 268.448 66.4746 268.448 -586.407 157.447 66.4746 157.447 -112.318 GPRESSURE: 925800 -535.264 181.878 70.094 271.613 -556.169 165.45 33.1846 190.015 -113.035 PRESSAVG: 925800 -42.8511 -127.216 -7.03037 -127.216 -104.604 -11.6008 -7.03037 -11.6008 36.5752 GPRESSAVG: 925800 -48.6253 -125.678 1.12847 -124.388 -100.429 -12.3085 -25.5135 -10.7233 37.9058 ENERGY: 925800 2870.4718 12461.2664 6619.0849 281.3119 -120780.7837 1244.9474 0.0000 0.0000 31991.2618 -65312.4394 311.5261 -65093.8985 -65080.8075 311.7212 -436.8645 -401.4894 460208.4765 -36.9598 -37.0493 PRESSURE: 925850 -405.44 -206.891 151.921 -206.891 -43.9869 -44.674 151.921 -44.674 -145.054 GPRESSURE: 925850 -384.125 -220.738 120.59 -115.004 -107.531 -68.8377 70.9238 -80.7252 -86.0344 PRESSAVG: 925850 -329.081 -183.498 -23.1901 -183.498 -324.562 -30.8244 -23.1901 -30.8244 -95.2981 GPRESSAVG: 925850 -328.215 -175.961 -24.2164 -169.348 -321.082 -32.7953 -20.5273 -32.1327 -102.64 ENERGY: 925850 2857.7004 12414.7075 6557.9424 242.2619 -120319.3808 1052.8006 0.0000 0.0000 31755.6103 -65438.3577 309.2314 -65218.1515 -65212.5492 309.4582 -198.1601 -192.5633 460698.5518 -249.6471 -250.6456 PRESSURE: 925900 -30.7518 71.014 126.914 71.014 194.264 -226.894 126.914 -226.894 64.3416 GPRESSURE: 925900 56.7055 133.089 181.909 -60.5495 226.352 -287.413 158.273 -232.456 48.2508 PRESSAVG: 925900 -52.0319 -31.0572 37.4213 -31.0572 -36.3815 -86.332 37.4213 -86.332 104.424 GPRESSAVG: 925900 -48.7447 -35.0494 36.2143 -36.0223 -37.7511 -88.6955 42.4285 -81.7994 109.759 ENERGY: 925900 2922.6501 12467.0377 6526.0072 259.1031 -121030.7973 1573.5331 0.0000 0.0000 31878.9739 -65403.4921 310.4327 -65183.7771 -65176.8111 310.6120 75.9514 110.4362 459555.3204 5.3369 7.7543 PRESSURE: 925950 176.09 -162.945 87.3339 -162.945 141.821 79.5 87.3339 79.5 -451.692 GPRESSURE: 925950 164.411 -213.255 71.2861 -204.486 182.052 45.2914 141.474 61.9515 -410.914 PRESSAVG: 925950 64.7832 -83.2633 -119.211 -83.2633 -109.784 2.96026 -119.211 2.96026 29.0254 GPRESSAVG: 925950 70.999 -90.2738 -111.928 -83.1184 -111.962 0.0256544 -123.798 -6.83785 22.4029 ENERGY: 925950 2925.5405 12522.9834 6576.0468 267.9500 -121051.4284 1369.5070 0.0000 0.0000 31935.5358 -65453.8648 310.9835 -65229.5452 -65243.4503 311.5755 -44.5936 -21.4837 459567.6242 -5.3251 -6.1868 WRITING COORDINATES TO DCD FILE AT STEP 926000 WRITING COORDINATES TO RESTART FILE AT STEP 926000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 926000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 926000 285.014 341.106 380.182 341.106 280.802 130.882 380.182 130.882 -111.113 GPRESSURE: 926000 194.438 314.327 375.789 374.535 292.772 75.1215 304.509 166.016 46.333 PRESSAVG: 926000 -195.488 -57.7325 88.9201 -57.7325 96.133 24.7273 88.9201 24.7273 62.193 GPRESSAVG: 926000 -197.731 -56.3407 89.3765 -56.3739 97.1569 23.1288 88.6856 35.9121 64.3676 TIMING: 926000 CPU: 5021.62, 0.0290465/step Wall: 5021.62, 0.0290465/step, 0.613204 hours remaining, 81833 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 926000 2927.7860 12411.8482 6499.4180 258.1514 -121071.7908 1650.1421 0.0000 0.0000 31908.9067 -65415.5385 310.7242 -65192.8986 -65198.4177 311.4390 151.5680 177.8477 459647.5570 -12.3872 -12.0688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 926000 PRESSURE: 926050 -588.588 276.66 -228.016 276.66 -524.569 72.5009 -228.016 72.5009 -200.653 GPRESSURE: 926050 -584.894 375.39 -289.75 122.015 -454.533 -6.51769 -311.886 54.6541 -210.113 PRESSAVG: 926050 7.74268 -9.70057 79.5013 -9.70057 14.6602 -47.5064 79.5013 -47.5064 -36.4885 GPRESSAVG: 926050 3.03861 -10.5935 80.031 -8.28868 17.3605 -36.5283 73.5316 -54.9897 -37.8753 ENERGY: 926050 2946.7869 12509.7080 6554.4036 256.5228 -120968.7875 1337.6190 0.0000 0.0000 32020.0640 -65343.6832 311.8066 -65122.1020 -65120.3092 311.1898 -437.9367 -416.5134 459958.9903 -4.6952 -5.8254 PRESSURE: 926100 86.5735 -194.716 -250.785 -194.716 -50.9052 182.399 -250.785 182.399 443.471 GPRESSURE: 926100 51.1014 -80.9665 -225.646 -253.748 -56.5612 137.181 -238.907 310.324 566.07 PRESSAVG: 926100 11.9589 15.7742 -109.044 15.7742 85.5861 -34.7765 -109.044 -34.7765 -61.5235 GPRESSAVG: 926100 9.99889 17.2504 -117.707 12.6669 86.2177 -32.4039 -103.729 -33.2434 -57.3648 ENERGY: 926100 2889.3055 12613.1433 6497.6995 272.4691 -121069.4598 1571.0956 0.0000 0.0000 31882.9415 -65342.8054 310.4713 -65119.1284 -65124.2649 311.2444 159.7130 186.8700 459263.9479 12.0072 12.9506 PRESSURE: 926150 -383.596 -379.624 -242.636 -379.624 306.069 133.377 -242.636 133.377 461.829 GPRESSURE: 926150 -354.933 -323.834 -240.266 -343.574 236.629 131.658 -231.026 163.775 554.256 PRESSAVG: 926150 -259.751 -78.3894 -127.218 -78.3894 -29.5971 114.066 -127.218 114.066 32.7735 GPRESSAVG: 926150 -259.195 -73.3906 -101.833 -66.9849 -30.4523 106.187 -132.681 119.346 29.4053 ENERGY: 926150 2871.9031 12446.5682 6466.8855 240.2051 -120884.2472 1389.4549 0.0000 0.0000 32141.8412 -65327.3891 312.9924 -65108.4464 -65096.7538 310.5728 128.1010 145.3172 459608.0339 -85.5249 -86.7474 PRESSURE: 926200 -156.55 56.195 -201.849 56.195 94.2569 -31.0989 -201.849 -31.0989 -66.5857 GPRESSURE: 926200 -21.3423 -14.0004 -135.628 116.671 46.2095 -61.8234 -186.992 108.479 -47.6245 PRESSAVG: 926200 4.91948 76.2993 34.141 76.2993 38.5842 -130.594 34.141 -130.594 69.5102 GPRESSAVG: 926200 5.76219 69.446 19.216 69.0308 34.768 -129.271 29.6557 -123.088 73.0407 ENERGY: 926200 2886.1832 12485.6218 6563.2696 258.8299 -121066.2384 1564.9828 0.0000 0.0000 31829.4890 -65477.8620 309.9508 -65252.9088 -65261.9126 311.4043 -42.9595 -7.5858 460035.9254 37.6713 37.8569 PRESSURE: 926250 -347.286 -52.6155 -90.7376 -52.6155 -51.0811 -177.25 -90.7376 -177.25 -433.521 GPRESSURE: 926250 -266.638 -51.8361 -100.41 -144.029 -90.3786 -18.6804 31.0035 -175.6 -372.907 PRESSAVG: 926250 19.6139 65.5221 -24.2653 65.5221 -97.425 -27.7026 -24.2653 -27.7026 21.4945 GPRESSAVG: 926250 23.6674 64.0539 -20.2295 65.027 -98.8691 -25.0002 -9.66553 -45.9033 22.8751 ENERGY: 926250 2918.6765 12368.3826 6536.0594 272.2964 -120647.8359 1283.0622 0.0000 0.0000 31624.4920 -65644.8669 307.9546 -65422.7162 -65421.8883 309.3961 -277.2961 -243.3080 460423.4370 -18.7722 -17.4422 PRESSURE: 926300 264.799 -36.4644 66.4047 -36.4644 -378.843 -256.267 66.4047 -256.267 -98.4708 GPRESSURE: 926300 283.858 -31.8826 -10.7266 51.5402 -334.886 -270.566 83.9242 -95.7003 -120.064 PRESSAVG: 926300 -164.911 -117.188 110.567 -117.188 -100.77 -61.008 110.567 -61.008 15.9269 GPRESSAVG: 926300 -161.887 -126.526 111.904 -113.025 -91.2629 -46.0849 103.422 -61.3837 14.1777 ENERGY: 926300 2837.9571 12545.1547 6490.4946 264.1337 -120686.5164 1299.4015 0.0000 0.0000 31613.0241 -65636.3507 307.8429 -65413.1515 -65418.3304 308.7103 -70.8382 -57.0307 460613.0331 -83.2516 -79.6575 PRESSURE: 926350 -351.233 26.7111 -8.46399 26.7111 38.1735 -191.362 -8.46399 -191.362 -164.422 GPRESSURE: 926350 -170.147 92.7577 113.109 -97.3309 -141.149 -348.091 192.596 -161.247 -128.321 PRESSAVG: 926350 54.2982 -72.3638 72.3364 -72.3638 28.6751 17.8863 72.3364 17.8863 -6.05461 GPRESSAVG: 926350 55.6304 -56.4492 76.3495 -69.3871 25.8838 15.3309 66.8856 15.7416 -3.8876 ENERGY: 926350 2888.7939 12451.2856 6443.5942 263.7618 -120654.3197 1225.0951 0.0000 0.0000 31752.5528 -65629.2362 309.2016 -65409.2731 -65404.3005 308.5268 -159.1604 -146.5388 460661.1145 25.6396 25.8756 PRESSURE: 926400 -165.126 61.9189 -128.078 61.9189 -336.479 192.073 -128.078 192.073 -43.7277 GPRESSURE: 926400 -56.1925 174.463 -135.999 -0.023712 -362.3 212.097 -14.4528 72.1514 -32.9351 PRESSAVG: 926400 10.6062 -46.2843 53.3016 -46.2843 -20.1314 -1.79036 53.3016 -1.79036 34.3813 GPRESSAVG: 926400 15.7599 -44.0819 49.9651 -42.378 -17.8573 2.2448 66.3444 -2.31116 28.3083 ENERGY: 926400 2828.2699 12474.3085 6478.7780 272.0633 -120918.2219 1439.1351 0.0000 0.0000 31829.7494 -65595.9177 309.9533 -65370.9745 -65388.0909 309.0787 -181.7773 -150.4760 460098.2155 8.2853 8.7370 PRESSURE: 926450 -86.7763 21.6347 -149.38 21.6347 283.139 355.638 -149.38 355.638 234.107 GPRESSURE: 926450 13.7961 -13.052 51.8348 118.245 232.483 315.667 -162.687 334.842 241.49 PRESSAVG: 926450 -56.131 52.4168 27.7371 52.4168 -54.0874 70.7531 27.7371 70.7531 -47.7267 GPRESSAVG: 926450 -62.3876 46.8724 28.5845 50.7789 -59.525 65.2047 18.5854 71.7448 -42.7937 ENERGY: 926450 2856.2457 12451.2823 6529.9482 263.5845 -120886.9940 1403.2664 0.0000 0.0000 31762.7726 -65619.8943 309.3011 -65401.0939 -65395.7018 309.8037 143.4900 162.5897 459630.2326 -52.6484 -54.9021 PRESSURE: 926500 -474.484 0.77337 -59.5878 0.77337 -30.9469 228.462 -59.5878 228.462 -316.972 GPRESSURE: 926500 -310.429 -66.1381 75.3829 7.96026 -65.6883 112.97 -48.2287 159.054 -411.924 PRESSAVG: 926500 23.0844 -137.97 69.8085 -137.97 31.2028 59.1928 69.8085 59.1928 -107.377 GPRESSAVG: 926500 28.7781 -138.138 78.8123 -133.793 34.7592 58.6815 66.8345 59.3955 -120.596 TIMING: 926500 CPU: 5036.11, 0.0289865/step Wall: 5036.11, 0.0289866/step, 0.607912 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: 926500 2867.6646 12537.2904 6532.5687 261.3075 -120661.6833 1228.7384 0.0000 0.0000 31694.8837 -65539.2301 308.6400 -65316.8069 -65325.7735 309.8445 -274.1342 -262.6805 460394.8834 -17.6967 -19.0195 PRESSURE: 926550 -336.605 150.46 -122.358 150.459 -215.065 375.65 -122.358 375.65 -415.253 GPRESSURE: 926550 -308.873 141.766 -88.7426 14.1239 -205.867 442.502 -59.052 415.278 -361.408 PRESSAVG: 926550 -97.5401 57.3257 -70.3109 57.3257 48.6568 44.7262 -70.3109 44.7262 -47.9609 GPRESSAVG: 926550 -105.508 51.8095 -76.2242 62.7037 49.1192 47.8943 -54.2074 46.2357 -42.2608 ENERGY: 926550 2884.5716 12515.3193 6519.8798 283.9150 -120704.4524 1268.4296 0.0000 0.0000 31642.3350 -65590.0020 308.1283 -65369.6552 -65369.7656 309.6593 -322.3079 -292.0492 460163.3475 -32.2814 -32.8833 PRESSURE: 926600 88.7729 -153.036 -274 -153.036 -152.52 -8.8826 -274 -8.8826 104.812 GPRESSURE: 926600 25.1416 -22.6395 -297.816 -106.653 -19.6015 -3.62869 -187.853 54.7969 79.5346 PRESSAVG: 926600 -10.4625 -80.3349 -17.2341 -80.3349 183.516 0.14341 -17.2341 0.14341 19.3828 GPRESSAVG: 926600 -16.1461 -64.1807 -16.046 -93.7412 182.283 4.75498 -15.8328 2.34936 20.3707 ENERGY: 926600 2790.4399 12453.2755 6529.7926 252.5422 -120879.5996 1373.4039 0.0000 0.0000 31903.0969 -65577.0486 310.6676 -65357.9841 -65352.2337 309.5667 13.6883 28.3582 459866.1358 64.1454 62.1693 PRESSURE: 926650 -492.134 114.238 -150.442 114.238 -710.656 221.845 -150.442 221.845 -209.482 GPRESSURE: 926650 -340.433 44.5232 -194.025 8.1147 -720.365 186.902 -262.836 253.888 -210.67 PRESSAVG: 926650 -99.6534 -65.1799 21.1104 -65.1799 -106.794 71.8176 21.1104 71.8176 57.4323 GPRESSAVG: 926650 -87.1762 -72.2773 19.6297 -62.9883 -107.257 63.6007 11.273 70.3688 59.1993 ENERGY: 926650 2933.6680 12431.0408 6522.0626 259.1714 -120690.5670 1136.8666 0.0000 0.0000 31828.0992 -65579.6584 309.9373 -65358.8000 -65359.4143 310.0620 -470.7573 -423.8229 459611.9780 -49.6716 -45.0780 PRESSURE: 926700 149.613 -296.108 -19.6164 -296.108 -68.6516 -54.8583 -19.6164 -54.8583 -403.255 GPRESSURE: 926700 108.599 -148.814 68.9843 -261.977 -118.795 -39.1725 4.81781 123.856 -314.613 PRESSAVG: 926700 -121.38 -47.0755 -25.6226 -47.0755 -104.72 65.5781 -25.6226 65.5781 -33.6505 GPRESSAVG: 926700 -128.988 -56.6768 -29.2748 -49.0011 -110.624 70.7719 -22.1663 62.3717 -24.115 ENERGY: 926700 2864.1574 12586.9373 6465.1990 257.9970 -120785.4300 1373.8462 0.0000 0.0000 31824.8148 -65412.4782 309.9053 -65192.1706 -65191.8666 309.6595 -107.4311 -108.2697 459721.6726 -86.5835 -87.9089 PRESSURE: 926750 -158.458 -293.694 182.236 -293.694 71.5168 249.616 182.236 249.616 -279.956 GPRESSURE: 926750 -75.4015 -176.912 81.6114 -150.25 32.1044 228.541 244.474 297.91 -252.17 PRESSAVG: 926750 78.1738 -40.1794 16.0874 -40.1794 -40.5066 167.844 16.0874 167.844 -62.7754 GPRESSAVG: 926750 80.2707 -41.5342 32.3436 -38.6025 -32.9171 169.411 15.3418 161.711 -70.7473 ENERGY: 926750 2891.0211 12411.3604 6529.7428 239.8526 -120645.0195 1265.9187 0.0000 0.0000 31816.6305 -65490.4934 309.8256 -65267.5824 -65273.8353 309.6644 -122.2991 -98.4892 460245.4105 -8.3694 -7.7979 PRESSURE: 926800 -190.669 -144.862 238.614 -144.862 75.9948 244.198 238.614 244.198 -169.318 GPRESSURE: 926800 -216.263 -140.774 278.641 -131.693 112.723 39.8779 163.149 219.746 -100.226 PRESSAVG: 926800 -63.3138 -74.19 39.3362 -74.19 -95.573 196.252 39.3362 196.252 54.2232 GPRESSAVG: 926800 -62.5134 -68.7166 32.8704 -66.5477 -94.5062 191.628 42.1805 192.792 50.6615 ENERGY: 926800 2886.4350 12442.7628 6472.5617 269.4788 -120814.8039 1374.9693 0.0000 0.0000 31935.1172 -65433.4792 310.9794 -65214.3697 -65206.0025 309.7980 -94.6639 -67.9219 459760.5697 -34.8879 -35.4527 PRESSURE: 926850 -344.251 -61.1215 18.1177 -61.1215 119.995 -42.4092 18.1177 -42.4092 -356.743 GPRESSURE: 926850 -301.061 -118.185 -1.41071 -111.365 92.5112 1.12099 -137.737 58.3827 -303.131 PRESSAVG: 926850 -120.343 -32.6777 -38.7268 -32.6777 228.811 121.533 -38.7268 121.533 56.6499 GPRESSAVG: 926850 -121.528 -41.717 -31.3686 -37.0044 226.129 120.92 -39.8425 130.701 57.434 ENERGY: 926850 2915.5542 12430.5799 6552.2562 253.9532 -120484.5210 1162.8652 0.0000 0.0000 31765.0477 -65404.2645 309.3233 -65182.1533 -65182.0436 310.5830 -193.6662 -170.5601 459912.9928 55.0392 54.0116 PRESSURE: 926900 -121.011 -220.772 -119.717 -220.772 -290.27 47.371 -119.717 47.371 166.753 GPRESSURE: 926900 -143.106 -130.146 -115.25 -7.43123 -120.607 233.618 -54.4378 164.711 168.094 PRESSAVG: 926900 -167.238 -198.939 9.32103 -198.939 28.1533 -78.3614 9.32103 -78.3614 25.9938 GPRESSAVG: 926900 -168.853 -193.953 7.50909 -203.093 29.9087 -82.7857 17.1665 -70.9745 34.0944 ENERGY: 926900 2784.0479 12293.6786 6514.1711 260.3289 -120450.7013 1148.2898 0.0000 0.0000 31895.1686 -65555.0165 310.5904 -65334.8074 -65328.2393 309.7947 -81.5092 -31.8728 459151.0869 -37.6971 -34.9499 PRESSURE: 926950 -120.192 76.4916 366.944 76.4916 -300.053 283.299 366.944 283.299 -80.1961 GPRESSURE: 926950 -37.2642 18.1303 183.859 -112.773 -264.558 451.601 412.978 138.254 -125.642 PRESSAVG: 926950 -139.839 -44.5379 111.359 -44.5379 -106.344 5.01669 111.359 5.01669 -54.8535 GPRESSAVG: 926950 -135.813 -36.9616 107.608 -36.7136 -100.239 9.82307 106.024 -3.67247 -60.6838 ENERGY: 926950 2850.0778 12575.6072 6515.9093 248.9975 -120381.1907 1156.9307 0.0000 0.0000 31578.8167 -65454.8515 307.5098 -65233.3143 -65237.8198 308.7351 -166.8137 -142.4881 458766.5477 -100.3453 -98.9120 PRESSURE: 927000 17.7986 -378.132 85.4198 -378.132 -245.084 -53.4729 85.4198 -53.4729 -25.7757 GPRESSURE: 927000 -137.09 -456.197 130.449 -217.373 -212.602 7.99011 161.278 -64.7274 134.022 PRESSAVG: 927000 57.4625 -82.2607 -11.1808 -82.2607 124.186 -12.9427 -11.1808 -12.9427 47.7355 GPRESSAVG: 927000 57.8044 -100.087 -4.08217 -87.2271 127.293 -11.0511 -15.9311 -13.3337 47.4399 TIMING: 927000 CPU: 5050.59, 0.0289595/step Wall: 5050.59, 0.0289595/step, 0.603323 hours remaining, 81853 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 927000 2939.6897 12437.0526 6469.4575 240.9136 -120790.0049 1455.9582 0.0000 0.0000 31832.9630 -65413.9703 309.9846 -65189.9371 -65203.4180 310.7142 -84.3539 -71.8900 458323.6560 76.4612 77.5123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 927000 WRITING COORDINATES TO DCD FILE AT STEP 927000 WRITING COORDINATES TO RESTART FILE AT STEP 927000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 927000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 927050 -298.534 -17.1214 120.411 -17.1214 -584.797 217.033 120.411 217.033 -81.4956 GPRESSURE: 927050 -309.389 -21.1504 -34.7089 75.4042 -430.647 187.282 69.1158 173.688 -170.766 PRESSAVG: 927050 -29.3348 -91.2718 16.5814 -91.2718 -72.9653 32.0991 16.5814 32.0991 -136.051 GPRESSAVG: 927050 -34.5083 -87.1764 9.7445 -91.7313 -69.6936 30.3001 21.4638 23.6658 -137.922 ENERGY: 927050 2905.4173 12510.2323 6523.5499 244.0764 -120454.7363 1146.2822 0.0000 0.0000 31711.0612 -65414.1171 308.7976 -65190.8887 -65201.2751 309.8428 -321.6089 -303.6006 458930.3185 -79.4505 -80.7079 PRESSURE: 927100 71.002 -111.99 161.372 -111.99 -391.86 51.594 161.372 51.594 -68.5375 GPRESSURE: 927100 63.762 -25.8889 97.5036 -113.779 -406.394 15.4881 227.436 -76.8547 16.9684 PRESSAVG: 927100 -67.4795 -27.241 18.2848 -27.241 -32.2546 -21.7829 18.2848 -21.7829 94.9985 GPRESSAVG: 927100 -65.5118 -21.6329 10.8521 -27.4052 -30.0791 -21.9552 16.9136 -13.2137 93.943 ENERGY: 927100 2891.7540 12469.8314 6491.9908 275.9730 -120837.6936 1329.1458 0.0000 0.0000 31796.7059 -65582.2927 309.6316 -65363.2579 -65359.2678 309.5681 -129.7983 -108.5546 458820.6522 -1.5785 -0.5493 PRESSURE: 927150 -218.832 111.203 445.056 111.203 -171.29 217.423 445.056 217.423 -134.253 GPRESSURE: 927150 -213.508 98.5293 465.9 -98.3034 -95.2158 306.764 444.445 124.435 -111.783 PRESSAVG: 927150 203.27 -55.5769 18.2041 -55.5769 99.7343 -3.57479 18.2041 -3.57479 93.9092 GPRESSAVG: 927150 197.601 -49.2067 21.8329 -59.5969 100.575 1.61026 16.7265 -8.40218 95.0822 ENERGY: 927150 2913.3628 12430.4101 6511.1157 257.9468 -120522.2029 1247.6940 0.0000 0.0000 31737.9100 -65423.7634 309.0590 -65206.4793 -65197.8520 309.2897 -174.7915 -140.1690 458563.3299 132.3044 131.0859 PRESSURE: 927200 178.903 -309.648 -280.117 -309.648 -19.4565 -12.8757 -280.117 -12.8757 69.1284 GPRESSURE: 927200 279.56 -343.329 -351.128 -280.579 7.72313 15.3188 -311.262 74.9302 15.2963 PRESSAVG: 927200 -9.32693 -137.62 -1.81561 -137.62 -5.3832 -35.3181 -1.81561 -35.3181 11.4873 GPRESSAVG: 927200 -2.47351 -147.22 -3.39601 -128.225 -8.91491 -41.4906 4.36953 -36.6764 18.9394 ENERGY: 927200 2853.9902 12498.9285 6496.6119 256.8968 -120812.3479 1415.3328 0.0000 0.0000 31849.9168 -65440.6710 310.1497 -65217.9474 -65227.6441 309.7745 76.1915 100.8598 458381.9976 -1.0743 2.5170 PRESSURE: 927250 95.409 -156.67 80.4162 -156.67 304.42 -253.466 80.4162 -253.466 10.6867 GPRESSURE: 927250 207.045 -134.402 37.6459 -106.267 232.264 -289.51 -66.3459 -118.927 104.03 PRESSAVG: 927250 133.34 -82.6096 -8.94369 -82.6096 115.555 29.344 -8.94369 29.344 28.147 GPRESSAVG: 927250 134.985 -72.7438 -14.7554 -90.7138 113.243 44.5523 -10.1879 29.6323 24.9881 ENERGY: 927250 2834.1474 12426.1031 6521.7521 259.9031 -120978.6090 1729.1581 0.0000 0.0000 31730.8225 -65476.7228 308.9900 -65255.7939 -65258.2463 310.6275 136.8384 181.1132 458979.2035 92.3474 91.0720 PRESSURE: 927300 -193.742 92.8313 -264.305 92.8313 168.466 36.291 -264.305 36.291 392.413 GPRESSURE: 927300 -6.94917 2.3107 -283.776 122.435 168.293 -61.7185 -165.369 13.9266 287.711 PRESSAVG: 927300 78.0421 -125.604 65.857 -125.604 56.15 -7.12242 65.857 -7.12242 -68.3249 GPRESSAVG: 927300 76.8447 -132.11 78.1943 -123.552 56.1796 -12.0586 56.8156 -14.2719 -66.4452 ENERGY: 927300 2927.7539 12468.5837 6465.7825 276.0955 -120711.4195 1386.5099 0.0000 0.0000 31923.6185 -65263.0755 310.8674 -65041.3838 -65047.4778 310.7120 122.3790 149.6848 459505.9403 21.9557 22.1930 PRESSURE: 927350 -138.667 -36.2509 153.157 -36.2509 -276.282 -63.4353 153.157 -63.4353 -208.854 GPRESSURE: 927350 -86.2652 -95.3823 157.827 -54.9732 -291.19 -44.5503 11.051 -68.6334 -170.528 PRESSAVG: 927350 49.7711 -102.556 61.4875 -102.556 -38.3303 -62.3338 61.4875 -62.3338 -64.4946 GPRESSAVG: 927350 55.2064 -98.17 60.7424 -107.196 -34.5696 -64.9074 68.5263 -44.8869 -76.1694 ENERGY: 927350 2926.1848 12358.0644 6537.1833 234.5529 -120547.7664 1293.2169 0.0000 0.0000 31857.0407 -65341.5234 310.2191 -65123.2349 -65113.3590 310.5741 -207.9342 -182.6608 459833.2181 -17.6846 -18.5109 PRESSURE: 927400 -163.78 15.3341 220.773 15.3341 74.3573 20.7486 220.773 20.7486 5.45226 GPRESSURE: 927400 -47.5641 -60.355 126.06 86.183 -35.3999 -22.8916 80.6673 -3.53676 26.0938 PRESSAVG: 927400 -4.62113 -50.628 -136.076 -50.628 -175.269 4.64222 -136.076 4.64222 -17.6652 GPRESSAVG: 927400 -6.14157 -50.9838 -137.264 -44.4544 -175.324 18.1455 -144.49 -6.42541 -7.52086 ENERGY: 927400 2864.9441 12340.6744 6525.8312 265.9791 -120592.0989 1379.5252 0.0000 0.0000 31886.8862 -65328.2588 310.5097 -65112.1766 -65095.8037 309.3110 -27.9903 -18.9567 460776.2834 -65.8519 -62.9955 PRESSURE: 927450 429.875 340.245 38.7677 340.245 69.5342 320.006 38.7677 320.006 -282.561 GPRESSURE: 927450 376.121 426.612 149.679 171.567 143.354 403.652 -75.036 353.719 -196.32 PRESSAVG: 927450 -8.82728 18.9541 8.02928 18.9541 -43.9495 -14.6235 8.02928 -14.6235 -46.5992 GPRESSAVG: 927450 -11.7729 25.1827 5.45637 8.81051 -45.4967 -27.936 11.6806 -12.9893 -45.6953 ENERGY: 927450 2826.2449 12423.0411 6516.6426 271.1094 -120523.2003 1417.9249 0.0000 0.0000 31751.1659 -65317.0714 309.1881 -65095.6689 -65099.0536 310.4124 72.2826 107.7182 461383.4548 -33.1253 -34.3216 PRESSURE: 927500 501.7 116.661 156.683 116.661 35.9628 140.143 156.683 140.143 -138.29 GPRESSURE: 927500 334.126 6.43258 222.382 53.7127 163.588 -18.7175 104.449 65.1964 -35.1403 PRESSAVG: 927500 -67.119 55.2417 -33.2141 55.2417 -24.6961 176.391 -33.2141 176.391 -5.90155 GPRESSAVG: 927500 -74.0892 35.9168 -35.7267 58.6374 -5.9305 175.036 -23.364 168.897 -12.3486 TIMING: 927500 CPU: 5065.13, 0.0290864/step Wall: 5065.13, 0.0290864/step, 0.601928 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: 927500 2914.5159 12424.4200 6489.3769 258.4028 -120751.0063 1512.4930 0.0000 0.0000 31851.2198 -65300.5778 310.1624 -65081.7730 -65073.4744 309.9872 133.1240 154.1914 460422.3779 -32.5722 -30.7894 PRESSURE: 927550 -282.913 -82.415 98.1658 -82.415 -231.823 317.616 98.1658 317.616 -279.064 GPRESSURE: 927550 -230.605 -146.24 171.938 7.02461 -268.851 344.845 -86.3171 342.375 -179.994 PRESSAVG: 927550 -22.4176 152.015 94.7304 152.015 149.426 72.1735 94.7304 72.1735 35.4601 GPRESSAVG: 927550 -24.127 158.227 99.6944 152.441 144.951 78.7365 88.5507 74.7929 44.0359 ENERGY: 927550 2846.6213 12475.6932 6510.3348 261.7211 -120850.5808 1417.4646 0.0000 0.0000 32004.0398 -65334.7059 311.6505 -65115.7693 -65104.9011 309.8345 -264.6001 -226.4831 460860.9446 54.1562 54.9532 PRESSURE: 927600 -361.105 61.024 -29.1788 61.024 -411.128 66.1814 -29.1788 66.1814 229.54 GPRESSURE: 927600 -314.087 117.167 38.3348 57.7337 -424.808 128.304 20.1113 197.305 210.297 PRESSAVG: 927600 -66.0076 -87.672 -2.89699 -87.672 -88.1496 116.633 -2.89699 116.633 -86.4514 GPRESSAVG: 927600 -60.9732 -83.6783 -3.35428 -75.6432 -86.9047 112.417 -1.58986 124.19 -89.1106 ENERGY: 927600 2847.1087 12385.7239 6550.1639 267.2109 -120623.7613 1330.7510 0.0000 0.0000 31782.8229 -65459.9801 309.4964 -65239.9589 -65235.7452 310.3656 -180.8977 -176.1993 460537.9535 -80.2029 -78.9962 PRESSURE: 927650 575.028 159.973 -70.9905 159.973 11.119 55.0616 -70.9905 55.0616 -224.515 GPRESSURE: 927650 531.03 269.133 -198.162 102.276 -14.4988 102.485 53.1677 -8.72584 -132.787 PRESSAVG: 927650 2.5958 20.5703 53.6439 20.5703 131.576 -11.9627 53.6439 -11.9627 36.0373 GPRESSAVG: 927650 2.6553 8.32239 39.2877 25.9816 126.457 -21.2069 59.976 -5.91946 35.4271 ENERGY: 927650 2821.1502 12395.4854 6555.7413 272.4243 -120765.7463 1571.3329 0.0000 0.0000 31709.6908 -65439.9213 308.7842 -65219.9642 -65217.3661 308.7864 120.5439 127.9149 459982.0243 56.7363 54.8464 PRESSURE: 927700 -60.5352 251.111 340.093 251.111 59.3479 -114.773 340.093 -114.773 243.894 GPRESSURE: 927700 43.5655 309.815 292.28 122.655 35.8139 -82.7673 232.275 -216.121 316.111 PRESSAVG: 927700 43.1238 30.1213 69.2688 30.1213 -154.723 -17.22 69.2688 -17.22 -12.0221 GPRESSAVG: 927700 41.1 36.5951 74.213 20.2474 -154.829 -16.8006 64.3793 -31.1406 -10.8684 ENERGY: 927700 2834.7066 12413.5851 6582.4119 255.9686 -120876.2333 1469.3722 0.0000 0.0000 31905.4343 -65414.7545 310.6903 -65193.9058 -65193.7839 309.4096 80.9023 131.8301 459556.1655 -41.2070 -41.5323 PRESSURE: 927750 -515.738 -99.0006 -7.57351 -99.0006 22.3621 116.742 -7.57351 116.742 -326.046 GPRESSURE: 927750 -551.188 -126.272 -113.919 37.1601 68.1705 219.474 91.5248 9.34608 -287.953 PRESSAVG: 927750 125.553 -49.7004 27.8736 -49.7004 -107.19 -29.6326 27.8736 -29.6326 43.4731 GPRESSAVG: 927750 131.029 -54.0046 29.7764 -46.0535 -101.712 -22.4357 27.9584 -25.7627 34.8283 ENERGY: 927750 2932.7345 12501.4179 6529.2046 271.5202 -120587.6225 1192.4261 0.0000 0.0000 31930.3239 -65229.9953 310.9327 -65011.4732 -65002.7594 310.2249 -273.1405 -256.9900 460664.5345 20.6121 21.3820 PRESSURE: 927800 -305.068 77.9973 346.277 77.9973 -394.364 103.305 346.277 103.305 78.2555 GPRESSURE: 927800 -281.898 71.1136 321.689 12.322 -302.857 91.0275 341.992 27.2701 -12.0669 PRESSAVG: 927800 -28.2663 63.8393 123.195 63.8393 -101.366 112.369 123.195 112.369 0.688249 GPRESSAVG: 927800 -35.7349 60.7021 121.042 63.3293 -96.0062 107.483 123.547 111.63 5.48888 ENERGY: 927800 2916.9082 12401.2110 6575.3200 272.6777 -120450.0506 1186.1434 0.0000 0.0000 31811.8791 -65285.9110 309.7793 -65067.9149 -65055.2464 310.5977 -207.0590 -198.9407 459946.1056 -42.9814 -42.0841 PRESSURE: 927850 -99.1961 -110.881 -221.624 -110.881 -72.2203 -171.398 -221.624 -171.398 -108.844 GPRESSURE: 927850 64.4969 -139.323 -161.956 -180.675 -198.166 -80.4914 -160.148 -237.169 -76.2956 PRESSAVG: 927850 -99.9406 -143.058 36.4533 -143.058 0.11226 -52.986 36.4533 -52.986 -53.5251 GPRESSAVG: 927850 -93.7817 -142.819 41.644 -137.739 -6.40367 -56.9228 34.838 -57.3949 -47.949 ENERGY: 927850 2849.1765 12403.3808 6538.5898 261.1884 -120557.5185 1274.1049 0.0000 0.0000 31892.0955 -65338.9827 310.5605 -65117.6946 -65117.5871 310.2504 -93.4201 -69.9881 460582.2876 -51.1178 -49.3782 PRESSURE: 927900 73.6722 106.885 108.457 106.885 -271.983 -233.491 108.457 -233.491 3.19762 GPRESSURE: 927900 91.8072 4.00059 124.269 46.5942 -207.084 -244.039 36.4824 -270.12 -22.6259 PRESSAVG: 927900 71.3967 -113.722 -10.8189 -113.722 -23.9481 24.6592 -10.8189 24.6592 9.66746 GPRESSAVG: 927900 67.4855 -114.392 -5.92371 -120.5 -30.2873 43.944 -13.5768 17.4598 11.7067 ENERGY: 927900 2862.9904 12432.2572 6517.1432 289.0757 -120588.8228 1326.6007 0.0000 0.0000 31625.6426 -65535.1130 307.9658 -65310.6240 -65322.0173 309.4579 -65.0378 -45.9675 460551.1340 19.0387 16.3017 PRESSURE: 927950 50.15 -56.0781 -123.497 -56.0781 -76.5858 -108.471 -123.497 -108.471 191.273 GPRESSURE: 927950 54.4809 -197.795 -28.5192 -44.9339 -115.447 -115.871 -295.865 -15.0893 287.592 PRESSAVG: 927950 147.785 -142.417 24.2118 -142.417 -54.3388 -52.4753 24.2118 -52.4753 68.741 GPRESSAVG: 927950 149.099 -133.754 21.5473 -148.16 -51.7869 -62.7706 21.0889 -44.3574 65.3383 ENERGY: 927950 2871.4357 12368.3607 6497.4008 273.0434 -120600.5568 1215.6225 0.0000 0.0000 31796.9310 -65577.7627 309.6338 -65357.3207 -65357.9842 308.0391 54.9457 75.5420 460431.7474 54.0625 54.2169 PRESSURE: 928000 6.51202 -166.673 243.716 -166.673 -2.51862 -273.511 243.716 -273.511 376.91 GPRESSURE: 928000 66.41 -126.537 148.106 -73.1534 204.578 -200.446 301.048 -232.933 189.859 PRESSAVG: 928000 19.946 -31.7113 1.43579 -31.7113 4.7312 15.8689 1.43579 15.8689 28.0713 GPRESSAVG: 928000 27.2805 -25.3998 8.11411 -26.4397 4.82535 17.0761 2.75764 18.0357 19.6517 TIMING: 928000 CPU: 5079.75, 0.0292394/step Wall: 5079.75, 0.0292394/step, 0.601033 hours remaining, 81826 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 928000 2858.7988 12418.9201 6501.9734 259.4085 -120947.7912 1623.2536 0.0000 0.0000 31692.3273 -65593.1095 308.6151 -65371.2376 -65378.1327 309.2972 126.9677 153.6157 460167.5555 17.5828 17.2525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 928000 WRITING COORDINATES TO DCD FILE AT STEP 928000 WRITING COORDINATES TO RESTART FILE AT STEP 928000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 928000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 928050 49.403 98.1831 -48.7725 98.1831 -240.339 152.077 -48.7725 152.077 -506.174 GPRESSURE: 928050 67.8825 15.6635 -126.227 40.4954 -262.542 69.9267 -228.367 121.35 -416.275 PRESSAVG: 928050 237.31 -61.3653 -104.441 -61.3653 -30.705 68.8694 -104.441 68.8694 53.7217 GPRESSAVG: 928050 236.147 -69.3481 -111.85 -50.649 -31.9664 67.1862 -102.722 72.313 54.9545 ENERGY: 928050 2931.0364 12487.3348 6472.0487 261.6494 -120972.7185 1359.2531 0.0000 0.0000 31883.5900 -65577.8060 310.4776 -65357.4300 -65355.9730 310.2937 -232.3699 -203.6449 460130.6547 86.7754 86.3785 PRESSURE: 928100 -134.888 -29.8506 -225.56 -29.8506 -45.7411 234.103 -225.56 234.103 -96.5928 GPRESSURE: 928100 -106.101 42.6016 -215.055 17.3667 -17.1801 348.406 -121.813 334.791 -55.6772 PRESSAVG: 928100 -81.6495 -42.5625 14.6106 -42.5625 -166.322 -25.1592 14.6106 -25.1592 -50.9291 GPRESSAVG: 928100 -88.2584 -37.9557 23.4629 -47.6575 -162.634 -19.5946 -8.9112 -25.1191 -41.159 ENERGY: 928100 2892.0428 12488.8924 6509.6826 256.0596 -120816.3467 1372.6527 0.0000 0.0000 31878.6811 -65418.3353 310.4298 -65194.4067 -65208.4904 310.1589 -92.4073 -59.6529 459679.7296 -99.6337 -97.3506 PRESSURE: 928150 -198.846 -170.776 273.631 -170.776 -380.651 74.288 273.631 74.288 -349.148 GPRESSURE: 928150 -171.168 -140.283 386.478 -174.06 -326.07 141.3 220.479 8.70524 -331.432 PRESSAVG: 928150 -80.3365 28.3139 -27.7411 28.3139 -67.7103 30.7695 -27.7411 30.7695 30.2597 GPRESSAVG: 928150 -77.7096 23.5893 -24.542 34.8232 -68.0277 41.3972 -23.1719 23.4684 26.3289 ENERGY: 928150 2857.8697 12539.8023 6483.4838 256.6267 -120737.4415 1387.9094 0.0000 0.0000 31797.5511 -65414.1984 309.6398 -65190.3710 -65200.9837 309.9630 -309.5483 -276.2233 459361.5765 -39.2624 -39.8028 PRESSURE: 928200 -302.669 99.4543 84.0662 99.4543 -65.4269 -14.9295 84.0662 -14.9295 598.58 GPRESSURE: 928200 -161.918 64.6975 78.1693 172.114 -138.048 4.97214 52.4149 -50.59 635.052 PRESSAVG: 928200 73.9653 104.075 -55.8742 104.075 -46.5651 12.6238 -55.8742 12.6238 53.0619 GPRESSAVG: 928200 77.7226 95.0113 -71.7623 115.677 -38.7072 -11.2701 -41.6171 18.1882 44.2543 ENERGY: 928200 2802.3956 12524.8114 6543.2783 249.2598 -120698.9814 1166.0475 0.0000 0.0000 31989.8944 -65423.2943 311.5128 -65204.7788 -65194.1796 311.0087 76.8278 111.6955 459560.0129 26.8207 27.7566 PRESSURE: 928250 -231.929 181.228 32.0255 181.228 -126.077 -365.209 32.0255 -365.209 -268.209 GPRESSURE: 928250 -201.313 167.016 34.0506 214.378 -71.9126 -487.398 -64.5521 -284.828 -259.719 PRESSAVG: 928250 -156.114 39.1249 -77.7372 39.1249 -45.3926 86.9572 -77.7372 86.9572 52.0003 GPRESSAVG: 928250 -160.261 47.4712 -68.556 34.2823 -57.2368 97.2586 -91.4302 88.7833 70.0736 ENERGY: 928250 2945.3118 12481.2561 6514.8197 246.3714 -120884.9036 1415.2845 0.0000 0.0000 31801.4791 -65480.3810 309.6780 -65259.6590 -65260.8817 309.9885 -208.7380 -177.6480 459473.6984 -49.8355 -49.1415 PRESSURE: 928300 35.6003 -41.5788 -104.413 -41.5788 -115.6 156.346 -104.413 156.346 170.767 GPRESSURE: 928300 28.6003 -109.552 -100.488 -79.9439 -2.74455 90.4367 -12.9123 88.348 117.374 PRESSAVG: 928300 42.283 8.05234 33.9602 8.05234 -34.8615 49.7821 33.9602 49.7821 15.12 GPRESSAVG: 928300 42.6955 0.292272 36.5251 22.8292 -24.0761 52.0415 42.9559 41.583 11.4297 ENERGY: 928300 2908.7862 12475.2750 6485.1247 249.7258 -120822.7401 1135.9314 0.0000 0.0000 32063.2306 -65504.6663 312.2269 -65283.6775 -65282.5758 310.3269 30.2559 47.7433 459082.7033 7.5138 10.0164 PRESSURE: 928350 14.2067 -103.162 -189.367 -103.162 -338.27 170.66 -189.367 170.66 -275.664 GPRESSURE: 928350 -28.9686 -94.9509 -97.6267 20.2344 -265.412 270.753 -29.7088 99.5006 -207.154 PRESSAVG: 928350 -185.668 -103.538 61.2414 -103.538 -257.036 -48.3307 61.2414 -48.3307 20.9021 GPRESSAVG: 928350 -189.94 -96.0087 70.8503 -118.681 -258.64 -41.9476 47.6018 -41.0469 28.7688 ENERGY: 928350 2864.4915 12398.5332 6501.6647 249.2688 -120979.0838 1344.1723 0.0000 0.0000 32084.1882 -65536.7649 312.4310 -65316.8876 -65313.0747 309.8924 -199.9092 -167.1781 459668.7864 -140.6007 -139.9372 LDB: TIME 5098.05 LOAD: AVG 2.65463 MAX 2.76287 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.810451 LDB: TIME 5098.05 LOAD: AVG 2.65463 MAX 2.7037 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.810451 PRESSURE: 928400 182.094 354.521 176.255 354.521 -326.901 357.544 176.255 357.544 -257.598 GPRESSURE: 928400 238.297 337.912 247.727 425.077 -234.03 333.31 81.1887 292.544 -344.534 PRESSAVG: 928400 -58.452 -72.5011 -76.0381 -72.5011 -217.209 69.7264 -76.0381 69.7264 -26.8533 GPRESSAVG: 928400 -52.3901 -62.9557 -79.393 -66.5 -217.288 71.3544 -65.7073 64.0602 -34.4306 ENERGY: 928400 2889.5355 12362.7637 6493.7560 260.5779 -121093.5963 1525.9309 0.0000 0.0000 31969.0101 -65592.0221 311.3094 -65371.9646 -65366.8610 310.2104 -134.1350 -113.4224 460070.8498 -100.8382 -101.3694 PRESSURE: 928450 316.231 276.17 100.392 276.17 -46.1651 178.444 100.392 178.444 -444.858 GPRESSURE: 928450 414.876 249.713 -214.011 250.778 -88.268 108.918 -5.33261 365.978 -398.557 PRESSAVG: 928450 75.2274 -95.4129 42.8097 -95.4129 -183.768 -63.74 42.8097 -63.74 -23.8397 GPRESSAVG: 928450 76.9702 -96.3051 35.5134 -102.062 -188.144 -74.0653 39.1842 -55.7937 -20.0712 ENERGY: 928450 2882.4900 12482.5543 6583.4984 275.1355 -121168.5779 1530.9851 0.0000 0.0000 31800.1882 -65613.7263 309.6655 -65390.8077 -65396.5311 309.4384 -58.2638 -23.9830 460034.3995 -44.1267 -43.7484 PRESSURE: 928500 11.7409 107.593 -173.386 107.593 -102.613 -26.6355 -173.386 -26.6355 87.7083 GPRESSURE: 928500 -113.979 152.585 -7.82264 128.275 13.5144 -60.8617 -41.4716 138.348 185.294 PRESSAVG: 928500 65.567 116.88 -4.48216 116.88 32.0494 87.0372 -4.48216 87.0372 110.77 GPRESSAVG: 928500 61.1046 116.762 -3.13755 106.295 40.1837 89.1632 -7.40086 83.7311 111.737 TIMING: 928500 CPU: 5094.19, 0.0288688/step Wall: 5094.19, 0.0288688/step, 0.589405 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: 928500 2785.9703 12542.3098 6558.3940 245.6773 -120745.7842 1297.4468 0.0000 0.0000 31876.3007 -65439.6852 310.4066 -65215.4218 -65224.2153 310.7470 -1.0546 28.2765 460207.2773 69.4623 71.0084 PRESSURE: 928550 -116.549 86.9072 17.6099 86.9072 39.958 43.8512 17.6099 43.8512 -194.043 GPRESSURE: 928550 -83.0042 -62.4717 79.9745 79.6865 -93.4125 -42.0431 10.1852 107.11 -70.7525 PRESSAVG: 928550 -31.8466 -3.16314 35.7739 -3.16314 -269.228 164.281 35.7739 164.281 -73.8191 GPRESSAVG: 928550 -37.5577 -7.67555 50.6328 9.47001 -262.812 167.71 35.5233 157.318 -75.8962 ENERGY: 928550 2836.8271 12364.7951 6491.0052 240.5493 -120611.3013 1220.3832 0.0000 0.0000 31951.8192 -65505.9222 311.1420 -65283.6621 -65282.8543 310.2450 -90.2115 -82.3897 460593.7838 -124.9645 -125.4220 PRESSURE: 928600 -282.761 -54.6885 -285.544 -54.6885 84.1756 317.028 -285.544 317.028 -1.2715 GPRESSURE: 928600 -275.024 -166.237 -414.246 -221.521 55.1223 123.308 -324.279 322.248 56.0579 PRESSAVG: 928600 -150.737 -13.4887 35.7977 -13.4887 -130.14 156.178 35.7977 156.178 -25.526 GPRESSAVG: 928600 -148.087 -16.7489 34.1034 -10.4942 -140.534 143.211 24.2692 160.205 -22.7525 ENERGY: 928600 2896.4185 12439.5662 6539.8869 240.1628 -120776.8172 1485.9217 0.0000 0.0000 31716.8813 -65457.9797 308.8542 -65236.2974 -65236.4161 310.2034 -66.6190 -54.6145 461109.8768 -102.1342 -103.7914 PRESSURE: 928650 -374.517 -155.867 -115.682 -155.867 -270.539 127.911 -115.682 127.911 -150.525 GPRESSURE: 928650 -437.674 -163.578 -235.802 -244.325 -160.602 162.332 -110.809 127.831 -100.041 PRESSAVG: 928650 -42.4343 75.2396 -122.355 75.2396 -106.677 128.87 -122.355 128.87 -57.8026 GPRESSAVG: 928650 -45.3982 78.5035 -132.843 77.6439 -101.805 135.752 -110.66 124.515 -55.4794 ENERGY: 928650 2913.8307 12586.8956 6549.9180 278.4591 -120740.1551 1355.2994 0.0000 0.0000 31761.1369 -65294.6154 309.2852 -65070.9605 -65080.1170 310.5069 -265.1938 -232.7724 460618.0417 -68.9714 -67.5609 PRESSURE: 928700 78.7746 91.2706 -283.794 91.2706 -567.527 242.343 -283.794 242.343 452.934 GPRESSURE: 928700 100.813 52.1333 -158.429 13.3449 -533.821 296.726 -405.084 219.608 463.92 PRESSAVG: 928700 -16.187 -69.7062 -25.2589 -69.7062 -325.064 70.4645 -25.2589 70.4645 -115.972 GPRESSAVG: 928700 -15.9492 -72.6357 -27.5572 -63.5393 -316.13 72.2342 -30.3702 70.4137 -120.137 ENERGY: 928700 2906.6057 12423.8781 6565.2703 246.8173 -121028.3140 1492.8085 0.0000 0.0000 32088.2189 -65304.7152 312.4703 -65084.9550 -65078.5100 310.4873 -11.9396 10.3041 460459.0832 -152.4078 -150.7385 PRESSURE: 928750 -112.211 43.5366 60.932 43.5366 477.431 58.7863 60.932 58.7863 301.955 GPRESSURE: 928750 -63.6963 -114.572 52.3535 -36.02 459.221 141.382 88.527 154.371 331.684 PRESSAVG: 928750 -110.689 100.213 -37.4196 100.213 100.148 22.6524 -37.4196 22.6524 48.2072 GPRESSAVG: 928750 -113.072 97.2455 -33.2295 106.4 99.7017 28.2104 -31.0684 25.8095 44.0315 ENERGY: 928750 2836.4514 12500.5766 6532.4960 258.4487 -120810.4498 1543.8659 0.0000 0.0000 31896.0575 -65242.5538 310.5990 -65022.1837 -65016.5984 310.8892 222.3919 242.4027 460507.1428 12.5555 10.2205 PRESSURE: 928800 211.551 133.71 334.025 133.71 580.57 -128.409 334.025 -128.409 -98.6778 GPRESSURE: 928800 323.865 102.108 385.822 39.6442 675.371 -148.862 405.59 20.0826 -186.238 PRESSAVG: 928800 93.7338 9.48391 -57.4182 9.48391 -29.7133 83.2686 -57.4182 83.2686 38.8265 GPRESSAVG: 928800 92.4953 8.94286 -57.2728 -6.93838 -29.596 86.5195 -61.1497 85.9309 36.7934 ENERGY: 928800 2830.7110 12397.0765 6541.7441 228.9205 -120717.0787 1503.2455 0.0000 0.0000 32104.7257 -65110.6555 312.6310 -64891.2530 -64882.7270 311.4884 231.1479 270.9992 460676.8046 34.2823 33.2309 PRESSURE: 928850 -226.045 -37.235 -74.4636 -37.235 -165.277 -104.016 -74.4636 -104.016 -36.4204 GPRESSURE: 928850 -261.77 -179.693 -40.9324 98.0851 -74.4376 -38.5177 -8.17848 -151.626 -48.8295 PRESSAVG: 928850 -59.0043 -97.9115 44.5513 -97.9115 48.3825 -22.8789 44.5513 -22.8789 -38.6103 GPRESSAVG: 928850 -59.7597 -92.4013 41.7558 -99.7964 55.0934 -26.6283 48.017 -24.8872 -40.7858 ENERGY: 928850 2902.7196 12531.1208 6533.5611 254.0930 -120729.6957 1436.9593 0.0000 0.0000 31961.6185 -65109.6235 311.2375 -64889.7948 -64877.7721 311.0515 -142.5808 -128.3456 460382.2620 -16.4107 -15.1507 PRESSURE: 928900 -22.5253 -52.7254 -239.142 -52.7254 -582.095 -7.01666 -239.142 -7.01666 -449.179 GPRESSURE: 928900 -81.8231 57.9217 -202.239 -7.00934 -551.584 92.91 -246.878 -69.53 -385.646 PRESSAVG: 928900 -40.6117 36.9486 -114.987 36.9486 -85.5423 -30.0235 -114.987 -30.0235 -50.0916 GPRESSAVG: 928900 -46.0569 32.932 -109.504 44.4347 -88.5747 -26.7581 -115.662 -35.0436 -46.8177 ENERGY: 928900 2927.1590 12637.8922 6479.4229 265.7546 -120558.3393 1208.5831 0.0000 0.0000 31927.0720 -65112.4555 310.9010 -64890.2680 -64888.2020 311.5297 -351.2664 -339.6844 461056.4811 -58.7485 -60.4831 PRESSURE: 928950 -58.0347 143.567 46.5018 143.567 227.74 -73.7561 46.5018 -73.7561 -54.4554 GPRESSURE: 928950 13.0944 36.1468 43.3986 199.507 257.306 -34.4552 -81.6602 -123.025 -64.443 PRESSAVG: 928950 -147.215 63.7632 -140.364 63.7632 -76.3766 40.3446 -140.364 40.3446 31.863 GPRESSAVG: 928950 -145.583 71.8457 -147.376 62.345 -74.2925 41.5944 -144.668 41.1991 31.171 ENERGY: 928950 2893.3883 12599.9338 6523.4105 270.5922 -120775.5962 1301.5261 0.0000 0.0000 32112.8941 -65073.8512 312.7106 -64848.5018 -64853.5531 311.6750 38.4165 68.6525 460194.6536 -63.9095 -62.9015 PRESSURE: 929000 35.7416 109.808 -119.744 109.808 205.794 300.899 -119.744 300.899 -255.054 GPRESSURE: 929000 -0.513423 -30.5382 -172.864 83.4862 307.816 309.789 -46.1382 151.135 -321.904 PRESSAVG: 929000 12.5912 -41.4028 -39.901 -41.4028 157.023 82.8891 -39.901 82.8891 15.7015 GPRESSAVG: 929000 19.8455 -61.4861 -38.0324 -38.5306 157.078 76.4647 -40.7225 87.4688 4.2872 TIMING: 929000 CPU: 5108.57, 0.0287597/step Wall: 5108.57, 0.0287597/step, 0.583183 hours remaining, 81830 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 929000 2829.9919 12463.7689 6533.0853 272.2012 -120827.1931 1520.4634 0.0000 0.0000 32127.6565 -65080.0259 312.8543 -64857.0947 -64851.2772 311.6679 -4.5063 -4.8670 460216.3160 61.7720 60.4036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 929000 WRITING COORDINATES TO DCD FILE AT STEP 929000 WRITING COORDINATES TO RESTART FILE AT STEP 929000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 929000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 929050 -4.17014 -110.019 129.358 -110.019 238.231 -287.792 129.358 -287.792 193.49 GPRESSURE: 929050 -3.83476 58.3852 233.79 -82.1693 251.966 -243.836 42.6406 -288.707 215.222 PRESSAVG: 929050 -123.76 51.0761 -170.395 51.0761 53.2825 -11.8103 -170.395 -11.8103 2.6904 GPRESSAVG: 929050 -127.713 60.8961 -164.201 49.9829 54.4411 -16.8261 -166.392 -9.34496 5.09033 ENERGY: 929050 2893.1489 12766.9480 6504.2406 265.2056 -120910.0679 1445.7774 0.0000 0.0000 31847.8011 -65186.9463 310.1291 -64962.3500 -64960.6243 311.5532 142.5168 154.4510 459908.9568 -22.5958 -22.7273 PRESSURE: 929100 366.007 -114.652 -164.705 -114.652 45.1048 7.25594 -164.705 7.25594 215.782 GPRESSURE: 929100 355.479 -78.6342 -51.1467 34.7913 -31.7861 102.578 -93.124 16.5194 355.492 PRESSAVG: 929100 -121.766 -47.3252 -33.6798 -47.3252 -74.6332 34.5887 -33.6798 34.5887 -46.3195 GPRESSAVG: 929100 -122.05 -45.6464 -29.3997 -50.7884 -74.5353 33.1529 -45.1188 31.5698 -42.2545 ENERGY: 929100 2912.1231 12582.4744 6491.0383 253.9091 -121083.3506 1621.1093 0.0000 0.0000 32009.4017 -65213.2947 311.7028 -64991.1254 -64984.1212 311.8369 208.9646 226.3948 459383.0834 -80.9061 -79.6132 PRESSURE: 929150 -66.5732 -407.414 -82.3877 -407.414 279.987 -116.973 -82.3877 -116.973 298.582 GPRESSURE: 929150 -73.5026 -228.871 -32.6629 -259.386 379.533 -136.532 -186.753 -161.19 221.615 PRESSAVG: 929150 -55.5741 -53.6665 19.6978 -53.6665 74.6166 -7.17612 19.6978 -7.17612 -40.1713 GPRESSAVG: 929150 -49.7841 -44.5585 25.4621 -57.3459 68.1791 8.76283 31.3064 -16.8423 -46.3171 ENERGY: 929150 2844.5787 12512.1986 6502.0091 261.5911 -120854.1535 1319.3582 0.0000 0.0000 32113.0178 -65301.4000 312.7118 -65080.6914 -65068.3846 310.6973 170.6654 175.8820 459410.8411 -7.0429 -9.3074 PRESSURE: 929200 -135.621 145.976 -0.913707 145.976 -355.577 -361.464 -0.913707 -361.464 -321.787 GPRESSURE: 929200 -55.7445 129.212 -20.7057 195.794 -283.648 -405.455 1.53641 -290.096 -374.171 PRESSAVG: 929200 -73.2631 -61.9593 13.2341 -61.9593 -16.4153 13.46 13.2341 13.46 96.6284 GPRESSAVG: 929200 -79.9405 -72.2953 7.87888 -64.1562 -8.6501 -3.79102 7.39153 20.5149 87.7206 ENERGY: 929200 2923.2505 12686.1297 6630.4390 249.8094 -120940.5473 1393.6741 0.0000 0.0000 31783.7003 -65273.5443 309.5049 -65049.8798 -65051.9286 311.3053 -270.9948 -237.8547 458598.8157 2.3167 -0.2900 PRESSURE: 929250 -508.133 311.22 -117.191 311.22 -225.311 171.796 -117.191 171.796 65.7965 GPRESSURE: 929250 -300.07 306.222 -68.2417 401.074 -220.488 143.859 -6.56851 105.241 38.0333 PRESSAVG: 929250 3.71273 -32.2732 -140.21 -32.2732 35.9469 5.68578 -140.21 5.68578 -33.7683 GPRESSAVG: 929250 6.76405 -30.4176 -144.474 -42.0025 27.4537 3.20816 -137.016 -0.65432 -29.4271 ENERGY: 929250 2957.0713 12550.8264 6569.0424 277.9099 -120739.6220 1231.3802 0.0000 0.0000 31779.9900 -65373.4019 309.4688 -65151.9665 -65144.0756 310.7616 -222.5493 -160.8415 458929.8488 1.9638 1.5969 PRESSURE: 929300 57.0613 -94.9375 -303.439 -94.9375 -139.589 -32.8571 -303.439 -32.8571 359.412 GPRESSURE: 929300 -16.5939 -78.9338 -235.654 -7.91739 -45.5479 -52.6281 -294.12 -47.2479 431.98 PRESSAVG: 929300 -63.1893 -92.9561 -157.663 -92.9561 66.0182 -67.8019 -157.663 -67.8019 34.4275 GPRESSAVG: 929300 -71.5844 -103.467 -157.222 -97.7109 71.4214 -57.5831 -146.416 -63.6076 36.0233 ENERGY: 929300 2912.5420 12457.6758 6567.9388 276.8935 -120876.7164 1410.7615 0.0000 0.0000 31875.0744 -65375.8305 310.3947 -65151.4081 -65155.5309 311.2013 92.2947 123.2794 458582.1843 12.4188 11.9534 PRESSURE: 929350 -432.432 -295.479 316.753 -295.479 -81.2471 -30.6789 316.753 -30.6789 -179.289 GPRESSURE: 929350 -328.32 -182.926 238.646 -285.437 -3.75378 -74.9247 285.331 25.8757 -277.807 PRESSAVG: 929350 12.578 -56.7242 -58.563 -56.7242 40.0752 37.3399 -58.563 37.3399 -106.986 GPRESSAVG: 929350 22.0435 -55.0085 -56.7269 -50.8387 36.7887 34.8477 -70.1435 43.1743 -104.49 ENERGY: 929350 2862.2707 12459.4914 6565.6280 248.7272 -120895.6963 1353.1802 0.0000 0.0000 31780.9629 -65625.4359 309.4783 -65402.4340 -65400.1118 309.9193 -230.9893 -203.2938 459131.6424 -18.1110 -15.2194 PRESSURE: 929400 -574.389 155.027 69.0651 155.027 -352.377 131.352 69.0651 131.352 -327.043 GPRESSURE: 929400 -585.477 80.6744 14.0404 170.45 -272.773 166.938 98.0348 14.2869 -284.2 PRESSAVG: 929400 115.996 -146.177 -60.3399 -146.177 -154.639 -97.6814 -60.3399 -97.6814 -43.3622 GPRESSAVG: 929400 109.649 -152.343 -58.5968 -139.044 -142.905 -91.3433 -59.5635 -105.215 -40.7519 ENERGY: 929400 2924.5043 12551.9449 6569.0033 245.4233 -120756.0319 1158.4042 0.0000 0.0000 31778.1994 -65528.5525 309.4513 -65302.8828 -65312.3159 309.2134 -417.9366 -380.8163 459533.2085 -27.3349 -24.6693 PRESSURE: 929450 147.109 125.366 -7.95264 125.366 551.696 -285.999 -7.95264 -285.999 119.918 GPRESSURE: 929450 130.993 96.3323 112.307 131.714 602.652 -205.614 -74.2323 -256.102 113.457 PRESSAVG: 929450 25.8168 7.03029 -172.102 7.03029 -91.5602 25.288 -172.102 25.288 63.5263 GPRESSAVG: 929450 26.3079 12.653 -178.019 5.03311 -95.329 15.3723 -153.651 39.0098 61.7946 ENERGY: 929450 2820.9530 12474.6364 6527.4880 278.6589 -121364.9126 1644.5800 0.0000 0.0000 31918.4411 -65700.1553 310.8170 -65475.3848 -65477.7832 310.1411 272.9077 282.3674 458556.1216 -0.7390 -2.4088 PRESSURE: 929500 344.911 -140.665 -112.41 -140.665 -155.251 -71.1552 -112.41 -71.1552 8.3626 GPRESSURE: 929500 255.025 -86.8892 -114.575 -39.9377 -83.6012 -180.42 63.3368 -154.908 89.1997 PRESSAVG: 929500 172.557 70.7895 -66.1258 70.7895 -19.417 8.22722 -66.1258 8.22722 -38.81 GPRESSAVG: 929500 170.214 64.3054 -51.3786 60.0897 -16.0913 11.4163 -76.6363 -0.164468 -45.6828 TIMING: 929500 CPU: 5122.94, 0.0287513/step Wall: 5122.94, 0.0287513/step, 0.579019 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: 929500 2855.1482 12463.7872 6551.8693 258.4053 -121288.3831 1573.9313 0.0000 0.0000 31893.1560 -65692.0858 310.5708 -65469.9235 -65465.0769 310.7767 66.0076 86.8746 458265.4952 38.1100 36.1466 PRESSURE: 929550 25.6281 53.2532 -22.1239 53.2532 225.007 -35.4795 -22.1239 -35.4795 -106.419 GPRESSURE: 929550 66.6209 39.7725 -70.0216 52.3591 177.798 -1.72866 -23.0036 -33.4183 -83.5646 PRESSAVG: 929550 31.2913 27.4298 83.8523 27.4298 122.081 38.4487 83.8523 38.4487 21.1194 GPRESSAVG: 929550 31.9588 21.353 81.1497 31.4645 119.094 37.8662 77.639 33.5574 26.0583 ENERGY: 929550 2904.7577 12572.3190 6490.6236 259.0079 -121042.2221 1329.7006 0.0000 0.0000 31782.5421 -65703.2712 309.4936 -65484.9227 -65467.1963 309.3354 48.0719 53.6181 458808.3368 58.1637 59.0370 PRESSURE: 929600 29.4666 -3.29135 -33.3935 -3.29135 189.473 -223.207 -33.3935 -223.207 -519.144 GPRESSURE: 929600 123.927 -116.529 -101.203 -63.0628 185.032 -257.318 31.2849 -217.545 -481.19 PRESSAVG: 929600 -30.1465 -99.7655 -31.1775 -99.7655 58.119 70.035 -31.1775 70.035 -15.8873 GPRESSAVG: 929600 -27.5986 -105.242 -36.9354 -104.872 66.0735 68.6775 -25.6934 71.1254 -24.5767 ENERGY: 929600 2870.9001 12525.9852 6533.2336 261.6903 -121247.4297 1488.2756 0.0000 0.0000 32052.1249 -65515.2199 312.1188 -65291.8522 -65296.0903 310.1101 -100.0682 -57.4103 458576.6655 4.0284 4.6328 PRESSURE: 929650 -173.37 -86.336 150.06 -86.336 27.4393 144.048 150.06 144.048 129.785 GPRESSURE: 929650 -185.129 -11.7221 47.8706 -80.249 95.9707 71.5969 264.515 192.569 181.508 PRESSAVG: 929650 -32.4879 -89.1583 -96.8421 -89.1583 204.442 66.9367 -96.8421 66.9367 -49.655 GPRESSAVG: 929650 -36.8621 -91.4224 -92.8515 -82.3454 206.404 72.0495 -102.379 58.2115 -41.4141 ENERGY: 929650 2961.1296 12600.5244 6521.5890 272.5099 -121309.1312 1632.2652 0.0000 0.0000 31790.9833 -65530.1297 309.5758 -65304.2432 -65313.9817 310.3516 -5.3816 30.7834 457966.4343 40.7665 42.7093 PRESSURE: 929700 -87.0414 -89.0997 58.8973 -89.0997 459.387 68.0646 58.8973 68.0646 32.4435 GPRESSURE: 929700 -28.8496 -81.9978 86.163 40.6987 465.591 114.121 29.6537 130.405 54.5861 PRESSAVG: 929700 180.882 77.6894 73.6517 77.6894 239.679 -17.5375 73.6517 -17.5375 -65.4172 GPRESSAVG: 929700 176.814 88.4863 72.0879 77.5841 239.255 -16.1598 89.3473 -20.2985 -55.9449 ENERGY: 929700 2825.1399 12658.0443 6492.4623 241.7545 -121097.9183 1544.4759 0.0000 0.0000 31790.4994 -65545.5420 309.5711 -65319.4341 -65329.4787 310.7794 134.9296 163.7760 458715.0466 118.3811 120.0415 PRESSURE: 929750 -103.563 -92.6618 139.842 -92.6618 70.8696 -109.24 139.842 -109.24 107.486 GPRESSURE: 929750 -117.742 -106.653 126.785 -117.91 92.9326 -89.1647 -25.484 -148.845 166.469 PRESSAVG: 929750 1.88723 100.273 111.41 100.273 -16.822 18.9276 111.41 18.9276 65.9239 GPRESSAVG: 929750 4.07693 105.989 100.456 95.8555 -17.5185 11.7565 103.99 18.1458 64.4509 ENERGY: 929750 2830.7382 12558.0669 6526.1304 261.0841 -121201.0948 1586.0813 0.0000 0.0000 31816.5356 -65622.4583 309.8247 -65398.6210 -65399.6427 310.6159 24.9308 47.2199 458583.8543 16.9964 17.0031 PRESSURE: 929800 -398.349 565.558 -47.9628 565.558 -252.548 278.165 -47.9628 278.165 -52.2452 GPRESSURE: 929800 -396.328 442.695 139.183 460.684 -256.155 296.747 56.1387 108.857 7.90671 PRESSAVG: 929800 -125.771 -8.70247 50.4042 -8.70247 -85.3209 -2.51564 50.4042 -2.51564 -19.4201 GPRESSAVG: 929800 -132.142 -17.5769 68.8929 -11.5555 -77.7037 0.859327 42.9928 -11.6339 -16.9251 ENERGY: 929800 2915.8154 12430.3370 6512.1988 255.4623 -120697.6904 1250.4905 0.0000 0.0000 31711.4025 -65621.9838 308.8009 -65400.6858 -65394.2031 308.9110 -234.3809 -214.8589 459571.4742 -76.8375 -75.5901 PRESSURE: 929850 -284.931 111.493 39.8938 111.493 -51.417 -335.837 39.8938 -335.837 12.9807 GPRESSURE: 929850 -182.321 250.22 11.6183 243.029 -195.397 -213.968 109.581 -455.357 111.793 PRESSAVG: 929850 -81.1007 -18.7136 -52.7387 -18.7136 -86.6977 67.7987 -52.7387 67.7987 -61.1523 GPRESSAVG: 929850 -74.3346 -2.37485 -53.5041 -23.2567 -95.0409 78.8182 -54.0937 69.1439 -63.4347 ENERGY: 929850 2931.2881 12608.3539 6513.4483 279.5569 -121049.8702 1254.8526 0.0000 0.0000 31782.6848 -65679.6856 309.4950 -65456.7101 -65457.7094 308.9583 -107.7890 -88.6420 458545.3773 -76.3169 -77.6034 PRESSURE: 929900 -46.9547 -120.164 13.1664 -120.164 94.7353 289.948 13.1664 289.948 110.567 GPRESSURE: 929900 -16.3504 -199.628 24.8033 -124.317 112.394 365.213 98.5857 289.157 125.58 PRESSAVG: 929900 -65.4614 45.0935 -88.5449 45.0935 21.5832 -6.01717 -88.5449 -6.01717 36.3738 GPRESSAVG: 929900 -65.3192 37.9806 -93.3645 58.2476 28.3329 -16.8746 -84.5319 0.058336 26.3571 ENERGY: 929900 2921.5775 12461.6187 6557.9840 252.6191 -121364.2935 1610.4501 0.0000 0.0000 31765.9671 -65794.0770 309.3322 -65572.9396 -65564.9217 309.2090 52.7825 73.8742 458192.1175 -2.5014 -3.5431 PRESSURE: 929950 658.492 276.528 -422.242 276.528 216.396 32.42 -422.242 32.42 72.94 GPRESSURE: 929950 653.48 275.619 -321.276 -29.7221 185.209 13.4514 -492.99 82.795 172.669 PRESSAVG: 929950 163.462 -53.7091 -77.849 -53.7091 48.5581 19.6256 -77.849 19.6256 -96.2209 GPRESSAVG: 929950 154.131 -57.3548 -75.0519 -58.4291 34.4364 26.5059 -86.8366 18.8204 -79.7786 ENERGY: 929950 2890.1753 12481.2588 6557.0986 251.2597 -121626.8776 1654.6437 0.0000 0.0000 32049.1246 -65743.3169 312.0896 -65523.4870 -65513.2863 310.9042 315.9425 337.1194 457390.2791 38.5998 36.2628 PRESSURE: 930000 199.255 -43.247 -188.579 -43.247 -102.896 415.054 -188.579 415.054 162.406 GPRESSURE: 930000 176.908 -34.1487 -135.291 -121.097 7.67363 387.401 -17.7541 418.354 181.576 PRESSAVG: 930000 -32.0889 71.903 -26.9918 71.903 128.651 163.052 -26.9918 163.052 36.1906 GPRESSAVG: 930000 -31.142 81.5168 -22.7431 73.942 129.329 166.748 -7.28317 160.542 34.6712 TIMING: 930000 CPU: 5137.31, 0.0287394/step Wall: 5137.31, 0.0287394/step, 0.574788 hours remaining, 81931 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930000 2880.1032 12514.7947 6591.7071 277.2136 -121103.4266 1418.9460 0.0000 0.0000 31787.6559 -65633.0061 309.5434 -65406.4654 -65423.8840 310.7871 86.2550 122.0525 457772.7753 44.2510 44.2860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 930000 WRITING COORDINATES TO DCD FILE AT STEP 930000 WRITING COORDINATES TO RESTART FILE AT STEP 930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 930050 180.914 -177.215 -66.6768 -177.215 167.183 -128.11 -66.6768 -128.11 493.408 GPRESSURE: 930050 182.298 -91.7424 -178.022 -205.996 250.727 -49.1209 -122.521 -52.7869 498.032 PRESSAVG: 930050 117.915 -85.2 -3.68115 -85.2 85.2411 76.9528 -3.68115 76.9528 45.2548 GPRESSAVG: 930050 119.267 -98.1798 -17.2427 -85.2305 79.4088 77.3226 -12.2288 75.6797 41.3243 ENERGY: 930050 2913.6718 12527.6744 6517.1081 255.3024 -121227.6314 1611.7621 0.0000 0.0000 31740.2900 -65661.8226 309.0822 -65438.5872 -65441.0486 309.8032 280.5018 310.3525 456933.3652 82.8036 80.0000 PRESSURE: 930100 260.682 327.065 64.0731 327.065 338.308 -159.928 64.0731 -159.928 -289.099 GPRESSURE: 930100 250.87 88.2643 101.749 307.372 449.34 53.9654 -135.315 -59.1114 -297.393 PRESSAVG: 930100 91.3645 43.8463 -47.9445 43.8463 77.5738 60.1246 -47.9445 60.1246 -16.5332 GPRESSAVG: 930100 85.4135 55.6276 -46.8835 40.7258 79.2253 66.6073 -43.2783 64.142 -15.7325 ENERGY: 930100 2910.8167 12520.5000 6494.4725 253.1692 -121239.9814 1449.4551 0.0000 0.0000 31696.3443 -65915.2237 308.6543 -65690.9184 -65695.7121 309.5003 103.2972 134.2722 457568.5034 50.8017 49.6354 PRESSURE: 930150 -138.098 -25.5484 -366.216 -25.5484 -476.702 51.0332 -366.216 51.0332 -44.5973 GPRESSURE: 930150 -190.619 -117.39 -354.665 65.5922 -404.673 52.2222 -379.781 -17.246 -6.70359 PRESSAVG: 930150 13.4805 -4.7066 -41.2527 -4.7066 12.6362 95.9359 -41.2527 95.9359 38.0689 GPRESSAVG: 930150 14.7525 -17.9129 -29.7634 -2.69805 20.7698 90.0144 -50.0827 93.5068 32.9806 ENERGY: 930150 2906.3109 12420.2351 6524.4431 241.8634 -120552.6480 895.0456 0.0000 0.0000 31649.0193 -65915.7305 308.1934 -65695.2736 -65689.4574 308.0750 -219.7992 -200.6651 457907.0083 21.3952 22.8343 PRESSURE: 930200 -311.847 110.812 -139.477 110.812 -38.9189 210.879 -139.477 210.879 -283.588 GPRESSURE: 930200 -188.154 131.562 -138.472 17.9004 -113.471 287.492 -316.254 17.4844 -272.8 PRESSAVG: 930200 -138.192 -21.5381 -121.714 -21.5381 -47.4043 38.7972 -121.714 38.7972 -82.5967 GPRESSAVG: 930200 -131.317 -8.41182 -126.258 -19.6198 -59.31 34.0183 -127.845 40.6043 -76.7783 ENERGY: 930200 2850.9932 12386.7109 6516.2503 252.1256 -120743.8354 1097.4752 0.0000 0.0000 31735.6761 -65904.6041 309.0373 -65684.5229 -65677.9259 308.3139 -211.4514 -191.4748 457530.9802 -89.3978 -89.1351 PRESSURE: 930250 -278.054 155.671 -8.7904 155.671 -415.202 -296.339 -8.7904 -296.339 -456.129 GPRESSURE: 930250 -295.873 120.655 -64.5004 114.789 -306.66 -337.5 2.29197 -46.5956 -411.03 PRESSAVG: 930250 80.926 47.8663 -54.7998 47.8663 63.4518 41.7507 -54.7998 41.7507 131.257 GPRESSAVG: 930250 77.145 44.5243 -52.5158 50.4761 63.1648 47.3743 -52.2576 45.7609 129.968 ENERGY: 930250 2986.5723 12467.9711 6541.0922 253.6503 -120750.4760 1167.9208 0.0000 0.0000 31535.5584 -65797.7109 307.0885 -65577.7736 -65571.2074 308.8183 -383.1282 -337.8544 457696.0369 91.8783 90.0926 PRESSURE: 930300 279.058 -76.5248 143.728 -76.5248 -128.105 179.098 143.728 179.098 46.9552 GPRESSURE: 930300 149.959 33.8015 206.254 -250.899 -22.2897 217.227 101.728 45.1101 128.803 PRESSAVG: 930300 18.1358 25.6708 29.7063 25.6708 -47.3041 -154.049 29.7063 -154.049 -7.70849 GPRESSAVG: 930300 13.1123 29.9081 27.2842 22.5922 -40.4321 -152.256 29.8244 -164.084 -10.6792 ENERGY: 930300 2893.9207 12588.6187 6504.8975 260.1682 -120759.2919 1157.0004 0.0000 0.0000 31600.4309 -65754.2556 307.7203 -65526.0283 -65549.4145 307.9435 65.9694 85.4910 458400.1050 -12.2923 -12.6663 PRESSURE: 930350 -121.545 267.104 -368.063 267.104 -167.073 -18.4667 -368.063 -18.4667 337.965 GPRESSURE: 930350 -37.645 230.826 -349.603 406.029 -164.564 -6.57076 -415.281 29.2042 292.827 PRESSAVG: 930350 -58.1622 48.7244 -58.5357 48.7244 -26.595 -9.39528 -58.5357 -9.39528 -18.8694 GPRESSAVG: 930350 -51.6478 47.9212 -67.2966 54.8191 -22.6871 -9.49429 -45.1883 9.92694 -26.7376 ENERGY: 930350 2866.4470 12383.6705 6526.5662 254.2615 -121194.6764 1642.8796 0.0000 0.0000 31805.0909 -65715.7607 309.7132 -65494.1461 -65493.8665 309.2923 16.4488 30.2061 458029.6090 -34.5422 -33.6908 PRESSURE: 930400 -148.813 -25.1865 70.1453 -25.1865 -38.955 210.995 70.1453 210.995 -419.607 GPRESSURE: 930400 -284.162 -22.0105 90.3077 50.0267 56.0059 235.598 105.961 50.8728 -309.279 PRESSAVG: 930400 -108.297 24.3234 24.761 24.3234 6.82642 -121.308 24.761 -121.308 -15.1031 GPRESSAVG: 930400 -114.341 25.4352 29.1317 34.8258 6.15325 -118.522 17.5004 -137.551 -1.67975 ENERGY: 930400 2829.5594 12578.1531 6531.3804 253.8069 -120623.8545 1139.7334 0.0000 0.0000 31466.0692 -65825.1522 306.4119 -65604.6667 -65600.3247 309.0309 -202.4585 -179.1449 458498.5738 -38.8581 -36.6224 PRESSURE: 930450 185.828 -179.884 133.955 -179.884 -175.104 -393.416 133.955 -393.416 0.025111 GPRESSURE: 930450 256.607 -319.306 206.895 -332.076 -158.134 -253.526 28.5959 -256.8 -19.9396 PRESSAVG: 930450 30.7488 -54.8473 -68.9793 -54.8473 -17.2873 54.702 -68.9793 54.702 5.39675 GPRESSAVG: 930450 34.0554 -60.5951 -61.1415 -73.9567 -20.5318 62.0794 -72.7218 62.6427 3.28139 ENERGY: 930450 2882.3230 12417.5602 6438.7508 273.8084 -121030.5668 1390.5597 0.0000 0.0000 31914.1656 -65713.3991 310.7754 -65488.0394 -65503.0889 309.7496 3.5830 26.1780 458409.9126 6.2861 5.6017 PRESSURE: 930500 128.98 -162.509 -26.4736 -162.509 -21.0251 132.388 -26.4736 132.388 -232.347 GPRESSURE: 930500 173.516 -149.038 -22.954 9.8599 74.9559 95.6087 -106.477 207.3 -261.144 PRESSAVG: 930500 213.46 -87.3375 22.1029 -87.3375 -36.357 -42.3237 22.1029 -42.3237 -51.1023 GPRESSAVG: 930500 212.034 -86.994 22.1448 -83.5718 -28.051 -43.2366 25.7912 -36.0207 -55.4373 TIMING: 930500 CPU: 5151.71, 0.0287843/step Wall: 5151.71, 0.0287843/step, 0.571689 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: 930500 2837.5497 12321.1725 6524.2016 263.1436 -120613.9157 1324.0823 0.0000 0.0000 31559.7180 -65784.0479 307.3238 -65559.8640 -65568.4126 308.7962 -41.4639 -4.2239 458166.5680 42.0003 42.8487 PRESSURE: 930550 247.268 -36.9133 75.3611 -36.9133 140.293 266.028 75.3611 266.028 205.988 GPRESSURE: 930550 206.431 -21.3846 70.3334 -151.006 226.645 262.065 131.911 290.476 233.2 PRESSAVG: 930550 226.163 39.2467 -66.1079 39.2467 -7.85547 64.0956 -66.1079 64.0956 -22.7945 GPRESSAVG: 930550 226.125 37.6666 -72.626 50.3997 -9.76544 72.8152 -53.7624 46.7838 -23.6646 ENERGY: 930550 2935.5286 12492.0320 6452.2928 257.7928 -121035.4512 1567.1894 0.0000 0.0000 31477.6355 -65852.9802 306.5245 -65629.6193 -65636.0109 308.5586 197.8495 222.0919 457715.5046 65.1711 64.2315 PRESSURE: 930600 -23.8855 -67.1791 -82.6925 -67.1791 -221.654 -58.9137 -82.6925 -58.9137 -174.285 GPRESSURE: 930600 -20.4531 -177.082 -126.926 -81.9881 -99.5017 23.1589 -117.149 56.2991 -238.624 PRESSAVG: 930600 23.285 35.097 125.217 35.097 74.7127 -16.7042 125.217 -16.7042 -3.24463 GPRESSAVG: 930600 17.2696 42.7447 131.809 34.008 77.9097 -22.5694 132.982 -5.57649 -1.04082 ENERGY: 930600 2936.6464 12346.9753 6507.5674 282.3875 -121029.4920 1333.3222 0.0000 0.0000 31780.5961 -65841.9970 309.4747 -65622.2673 -65616.4609 309.6289 -139.9416 -119.5264 457885.2233 31.5843 31.3795 PRESSURE: 930650 -148.662 -122.956 -120.312 -122.956 18.6051 365.572 -120.312 365.572 -377.508 GPRESSURE: 930650 -7.99851 13.1232 -178.306 -93.1751 12.312 241.77 -210.987 294.245 -454.773 PRESSAVG: 930650 197.078 53.5593 -28.1936 53.5593 158.222 -84.1369 -28.1936 -84.1369 57.8923 GPRESSAVG: 930650 206.894 47.1048 -25.4736 54.1749 153.801 -83.2628 -41.2807 -92.6076 51.3056 ENERGY: 930650 2919.6296 12431.6007 6513.5860 263.0809 -120906.4442 1360.3305 0.0000 0.0000 31504.6330 -65913.5835 306.7874 -65692.5139 -65690.6592 308.8104 -169.1883 -150.1532 457990.6830 137.7306 137.3333 PRESSURE: 930700 247.495 -84.278 -82.878 -84.278 428.475 13.1758 -82.878 13.1758 220.307 GPRESSURE: 930700 213.071 26.8861 -118.226 -199.933 450.475 -34.7773 -102.251 -56.1888 344.78 PRESSAVG: 930700 197.473 27.3114 -82.8629 27.3114 271.417 -35.0606 -82.8629 -35.0606 27.3886 GPRESSAVG: 930700 187.278 28.6847 -91.5166 28.5142 277.185 -29.4688 -69.7591 -41.8797 32.7308 ENERGY: 930700 2946.4888 12376.8147 6473.4261 249.8073 -121304.3589 1710.0052 0.0000 0.0000 31652.5590 -65895.2578 308.2279 -65670.1318 -65683.6599 308.7803 298.7593 336.1089 457721.7991 165.4260 165.7310 PRESSURE: 930750 331.988 -87.2165 30.7851 -87.2165 -15.6913 -150.977 30.7851 -150.977 -251.069 GPRESSURE: 930750 435.443 -61.7094 57.2619 -78.0336 55.7408 21.3304 43.0115 -171.169 -312.181 PRESSAVG: 930750 250.158 -20.248 38.0934 -20.248 202.919 87.6817 38.0934 87.6817 84.9189 GPRESSAVG: 930750 249.921 -30.5352 36.7994 -19.7916 206.383 84.8681 29.5848 86.1204 80.0333 ENERGY: 930750 2886.3842 12316.9718 6503.2814 265.5246 -121138.0457 1403.7519 0.0000 0.0000 31736.2261 -66025.9056 309.0426 -65806.5075 -65798.4364 308.2563 21.7423 59.6673 458341.3282 179.3323 178.7794 PRESSURE: 930800 274.026 -67.5011 -65.7736 -67.5011 320.909 32.6542 -65.7736 32.6542 -45.447 GPRESSURE: 930800 346.067 12.3832 -64.3786 -3.14798 245.755 -58.868 -86.8474 234.934 15.2033 PRESSAVG: 930800 363.799 -88.2675 14.9247 -88.2675 88.6937 -89.6968 14.9247 -89.6968 -111.647 GPRESSAVG: 930800 361.353 -76.6698 19.2293 -91.3264 91.5951 -96.69 14.291 -75.0886 -112.535 ENERGY: 930800 2945.5665 12527.0107 6522.4133 252.7018 -121247.7505 1471.3127 0.0000 0.0000 31594.3862 -65934.3592 307.6614 -65710.0083 -65722.8097 308.2972 183.1626 202.3418 457517.2136 113.6153 113.4709 PRESSURE: 930850 854.396 48.9434 41.921 48.9434 188.379 166.019 41.921 166.019 0.440798 GPRESSURE: 930850 824.41 0.607676 85.8192 -19.9271 210.765 26.0141 -96.664 174.36 60.8326 PRESSAVG: 930850 367.576 -71.3506 105.722 -71.3506 192.592 -62.8325 105.722 -62.8325 -84.6239 GPRESSAVG: 930850 368.017 -79.5574 105.385 -57.5203 194.089 -49.9405 99.9836 -78.2268 -79.8039 ENERGY: 930850 2823.7819 12400.1270 6480.2244 272.1126 -121227.9679 1607.5940 0.0000 0.0000 31689.0706 -65955.0573 308.5834 -65731.8578 -65734.8251 309.0289 347.7387 365.3358 458305.5845 158.5150 160.7673 PRESSURE: 930900 79.5346 105.824 194.16 105.824 -465.025 -186.479 194.16 -186.479 -661.589 GPRESSURE: 930900 123.151 -55.4402 205.829 114.819 -436.501 -208.645 149.022 49.0065 -628.488 PRESSAVG: 930900 190.764 -26.1683 65.9531 -26.1683 23.8017 -21.7928 65.9531 -21.7928 -48.3807 GPRESSAVG: 930900 192.556 -25.6571 74.6858 -35.3935 17.2689 -22.0893 70.2885 -19.9382 -50.8265 ENERGY: 930900 2928.2421 12389.1632 6491.1529 247.1962 -120716.3669 1166.1328 0.0000 0.0000 31650.6863 -65843.7934 308.2096 -65622.6184 -65618.3562 308.8763 -349.0266 -313.9459 459610.2510 55.3951 52.9996 PRESSURE: 930950 2.66742 191.517 -230.859 191.517 -150.244 -179.899 -230.859 -179.899 224.6 GPRESSURE: 930950 54.1379 187.937 -102.219 349.287 -60.7146 -222.384 -250.203 -198.181 101.965 PRESSAVG: 930950 123.985 -0.863008 -164.466 -0.863008 99.446 -113.821 -164.466 -113.821 7.55771 GPRESSAVG: 930950 122.086 -8.26567 -170.794 6.46505 100.781 -125.526 -161.353 -97.68 4.04248 ENERGY: 930950 2922.7058 12476.9592 6496.9652 278.9137 -121100.4903 1484.5025 0.0000 0.0000 31618.6547 -65821.7891 307.8977 -65599.3481 -65602.8308 308.4900 25.6744 31.7962 458677.4556 76.9963 75.6366 PRESSURE: 931000 507.356 -104.035 196.83 -104.035 -127.351 24.1587 196.83 24.1587 -15.3216 GPRESSURE: 931000 557.173 -79.4595 151.129 -112.926 -100.96 9.90452 219.813 3.60139 -6.56709 PRESSAVG: 931000 185.357 -89.8997 27.5323 -89.8997 -138.161 26.4219 27.5323 26.4219 47.7342 GPRESSAVG: 931000 180.038 -76.8378 27.6016 -104.766 -135.884 20.5514 21.1091 16.7124 52.7724 TIMING: 931000 CPU: 5166.01, 0.0286121/step Wall: 5166.01, 0.0286121/step, 0.564295 hours remaining, 81820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 931000 2887.8637 12365.6717 6475.2533 273.8813 -120789.6361 1394.1851 0.0000 0.0000 31613.6693 -65779.1115 307.8492 -65558.8733 -65553.1589 309.3792 121.5610 149.8817 458482.7903 31.6434 32.3090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 931000 WRITING COORDINATES TO DCD FILE AT STEP 931000 WRITING COORDINATES TO RESTART FILE AT STEP 931000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 931000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 931050 366.327 -147.694 49.6594 -147.694 -408.216 15.2102 49.6594 15.2102 -316.553 GPRESSURE: 931050 448.452 -261.985 51.6803 -76.7753 -360.494 24.0074 138.382 22.443 -383.245 PRESSAVG: 931050 146.818 -76.4512 -42.9461 -76.4512 -80.8941 48.4152 -42.9461 48.4152 6.04288 GPRESSAVG: 931050 151.771 -75.3269 -47.0159 -73.5871 -75.9573 61.2891 -37.5595 44.5823 0.986075 ENERGY: 931050 2812.8678 12457.1498 6554.4553 238.1373 -120861.3295 1332.0225 0.0000 0.0000 31784.0615 -65682.6353 309.5084 -65466.2358 -65449.9390 308.9122 -119.4805 -98.4289 458673.0062 23.9888 25.5998 PRESSURE: 931100 -114.999 136.431 -27.9363 136.431 264.159 8.55966 -27.9363 8.55966 -288.933 GPRESSURE: 931100 -64.5687 203.994 -79.1507 274.818 214.555 229.394 34.3934 -123.151 -173.412 PRESSAVG: 931100 -4.79146 -13.51 -56.9606 -13.51 -155.744 44.9915 -56.9606 44.9915 94.9305 GPRESSAVG: 931100 -1.25981 -18.2839 -62.039 -8.02388 -156.196 41.4518 -65.0099 40.8418 89.0354 ENERGY: 931100 2842.3130 12547.8164 6534.3995 253.7329 -120907.9115 1513.6999 0.0000 0.0000 31717.0703 -65498.8794 308.8561 -65276.2353 -65282.3574 309.4980 -46.5907 -7.8087 458910.3528 -21.8685 -22.8067 PRESSURE: 931150 58.1017 248.219 344.558 248.219 -40.66 18.0524 344.558 18.0524 -61.8127 GPRESSURE: 931150 127.399 345.665 506.503 183.333 -113.565 -14.3793 207.824 -203.844 0.707655 PRESSAVG: 931150 -69.679 8.78878 -23.2897 8.78878 -33.6597 10.9028 -23.2897 10.9028 -69.6319 GPRESSAVG: 931150 -73.9452 20.0955 -8.83101 8.63438 -42.6522 18.8124 -26.1978 10.693 -63.7993 ENERGY: 931150 2911.0110 12424.1373 6535.5738 261.2684 -121144.8767 1514.7333 0.0000 0.0000 31921.8328 -65576.3200 310.8500 -65354.1420 -65358.4949 309.4280 -14.7903 4.8473 458163.7858 -57.6569 -60.1322 PRESSURE: 931200 -79.34 32.9288 175.912 32.9288 206.999 13.5132 175.912 13.5132 -238.004 GPRESSURE: 931200 -17.0375 19.3254 204.038 1.44675 194.435 -5.56088 117.437 -19.7823 -229.024 PRESSAVG: 931200 54.2991 41.3218 133.437 41.3218 83.0486 22.7022 133.437 22.7022 52.321 GPRESSAVG: 931200 58.546 31.7809 127.751 42.9752 77.9739 24.2209 133.881 18.6537 49.6903 ENERGY: 931200 2858.5549 12393.0397 6564.3590 278.7037 -120868.1376 1270.4269 0.0000 0.0000 31883.1484 -65619.9048 310.4733 -65403.4991 -65384.1711 310.5132 -36.7817 -17.2087 458635.6123 63.2229 62.0701 PRESSURE: 931250 -304.661 119.952 79.6902 119.952 -221.422 -70.0481 79.6902 -70.0481 -36.1102 GPRESSURE: 931250 -270.615 158.843 46.3242 159.556 -204.1 -30.5792 76.5795 -72.3669 -34.5827 PRESSAVG: 931250 -38.9821 -42.6397 23.2633 -42.6397 48.6706 1.96569 23.2633 1.96569 33.8383 GPRESSAVG: 931250 -37.8132 -51.7437 16.9742 -42.8776 53.8691 9.16815 28.0689 9.99987 27.7163 ENERGY: 931250 2874.2436 12395.6550 6495.0447 253.6235 -120896.6543 1277.1003 0.0000 0.0000 31791.0950 -65809.8922 309.5769 -65592.7359 -65576.2380 308.4833 -187.3976 -169.7658 458463.6199 14.5090 14.5908 PRESSURE: 931300 56.8703 56.3619 148.951 56.3619 -460.379 36.2318 148.951 36.2318 -111.706 GPRESSURE: 931300 20.6783 -57.2917 116.616 189.623 -415.004 -160.427 -147.068 130.8 -87.5088 PRESSAVG: 931300 -21.4722 28.79 -22.402 28.79 3.91212 31.0902 -22.402 31.0902 -17.4964 GPRESSAVG: 931300 -28.0755 40.0904 -27.51 31.9719 12.0489 14.8591 -31.046 31.3188 -12.6767 ENERGY: 931300 2821.5369 12410.7466 6546.3614 248.6736 -120884.1371 1415.2047 0.0000 0.0000 31662.4860 -65779.1280 308.3245 -65557.5387 -65563.4903 308.0094 -171.7384 -160.6114 458755.5597 -11.6855 -9.5678 PRESSURE: 931350 133.744 -102.589 -131.924 -102.589 -141.769 -283.321 -131.924 -283.321 443.427 GPRESSURE: 931350 206.062 -112.849 -81.6694 -33.6982 -98.8981 -303.332 -121.347 -284.239 387.816 PRESSAVG: 931350 21.0868 49.7737 -65.7544 49.7737 25.75 -35.94 -65.7544 -35.94 24.3953 GPRESSAVG: 931350 25.1283 56.6528 -55.117 41.493 28.5942 -26.0443 -78.0433 -42.7294 21.0565 ENERGY: 931350 2888.4750 12314.6061 6511.2525 268.0681 -120869.2434 1484.0087 0.0000 0.0000 31561.1559 -65841.6772 307.3378 -65620.3002 -65623.9099 308.6695 145.1341 164.9934 458309.7089 23.7440 24.9263 PRESSURE: 931400 643.517 324.086 -9.6105 324.086 -126.04 79.6927 -9.6105 79.6927 -742.165 GPRESSURE: 931400 630.656 180.258 -67.2725 434.214 -101.494 36.7575 -114.196 34.5032 -673.837 PRESSAVG: 931400 33.0549 -62.0611 -15.4501 -62.0611 -5.99564 36.0895 -15.4501 36.0895 -31.9034 GPRESSAVG: 931400 34.074 -67.3929 -20.2561 -62.6457 -3.59317 30.56 -6.6098 43.8837 -26.9626 ENERGY: 931400 2840.9843 12441.9737 6542.5315 279.9937 -120990.9208 1421.4148 0.0000 0.0000 31679.5544 -65784.4684 308.4908 -65566.6718 -65555.6640 308.4383 -74.8962 -48.2250 458762.1905 -1.6147 1.1728 PRESSURE: 931450 123.162 40.9371 71.0737 40.9371 -138.728 -98.6223 71.0737 -98.6223 42.6779 GPRESSURE: 931450 160.619 48.2987 131.161 -186.428 -185.997 -165.188 -78.8636 -154.347 82.9504 PRESSAVG: 931450 120.619 121.16 100.819 121.16 91.3772 106.827 100.819 106.827 22.9487 GPRESSAVG: 931450 116.697 121.728 100.341 125.376 84.4643 109.125 106.244 92.4857 31.4303 ENERGY: 931450 2905.3676 12328.5256 6516.4914 269.0524 -121024.0569 1518.3103 0.0000 0.0000 31643.0625 -65843.2470 308.1354 -65622.0463 -65621.3701 309.1251 9.0372 19.1909 458220.7289 78.3149 77.5304 PRESSURE: 931500 240.187 194.097 70.2677 194.097 -1.33345 97.6332 70.2677 97.6332 81.361 GPRESSURE: 931500 160.519 157.077 71.0879 68.5215 33.9668 214.503 95.4179 193.814 148.302 PRESSAVG: 931500 142.425 -81.9059 49.4302 -81.9059 174.981 -68.3328 49.4302 -68.3328 23.8374 GPRESSAVG: 931500 140.283 -92.2057 42.8881 -84.3889 183.49 -74.9564 41.7003 -49.3508 12.1985 TIMING: 931500 CPU: 5180.34, 0.028647/step Wall: 5180.34, 0.028647/step, 0.561004 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: 931500 2884.8664 12475.3122 6555.0263 257.2349 -121041.8025 1444.6601 0.0000 0.0000 31722.8626 -65701.8399 308.9125 -65477.3833 -65492.8399 308.4523 106.7381 114.2624 458671.7488 113.7479 111.9904 PRESSURE: 931550 -817.423 -241.684 51.7875 -241.684 -426.433 -395.39 51.7875 -395.39 -168.535 GPRESSURE: 931550 -744.305 -375.796 100.752 -125.81 -516.008 -412.451 227.434 -520.149 -97.7386 PRESSAVG: 931550 -50.3698 -128.016 40.7039 -128.016 82.0462 47.7117 40.7039 47.7117 69.9311 GPRESSAVG: 931550 -45.97 -122.712 45.5254 -131.558 81.0696 64.4328 51.745 32.6066 70.3734 ENERGY: 931550 2944.0521 12480.7165 6504.8210 278.9564 -120617.2503 1087.3445 0.0000 0.0000 31747.9827 -65573.3772 309.1571 -65347.7146 -65365.3365 309.8217 -470.7972 -452.6840 458505.6317 33.8692 35.1577 PRESSURE: 931600 398.085 -55.7531 -92.7845 -55.7531 304.05 -11.4508 -92.7845 -11.4508 117.349 GPRESSURE: 931600 291.865 -41.5652 -77.2009 -182.131 371.081 -22.9731 -144.234 36.6756 210.363 PRESSAVG: 931600 24.7446 -1.79954 22.4585 -1.79954 97.4577 -83.1862 22.4585 -83.1862 -4.18083 GPRESSAVG: 931600 26.3168 -6.66731 21.69 2.84964 100.669 -96.5707 21.1377 -73.1249 -2.10922 ENERGY: 931600 2848.1510 12367.6079 6582.1168 257.4285 -120918.5430 1492.9346 0.0000 0.0000 31788.4254 -65581.8789 309.5509 -65363.0389 -65354.1601 308.9890 273.1612 291.1028 458232.2474 39.3405 41.6257 PRESSURE: 931650 83.8183 158.434 -32.4322 158.434 398.731 111.133 -32.4322 111.133 -308.705 GPRESSURE: 931650 105.375 227.114 20.3432 174.654 365.524 61.2026 -111.295 -89.0824 -257.229 PRESSAVG: 931650 198.133 -16.5087 -50.7236 -16.5087 165.623 -52.6391 -50.7236 -52.6391 0.205569 GPRESSAVG: 931650 197.942 -13.6487 -65.5368 -18.2429 166.032 -53.2405 -56.8212 -56.7077 0.102353 ENERGY: 931650 2885.8706 12444.9513 6487.5904 223.7387 -121186.3919 1526.8273 0.0000 0.0000 32017.7028 -65599.7108 311.7836 -65375.8732 -65386.7391 309.8004 57.9482 71.2231 458133.0468 121.3205 121.3587 PRESSURE: 931700 -456.871 -190.422 114.103 -190.422 -465.456 61.5821 114.103 61.5821 -246.799 GPRESSURE: 931700 -449.352 -233.774 228.411 -211.422 -295.05 73.4191 -48.4842 68.0564 -268.248 PRESSAVG: 931700 64.2224 6.32882 35.9016 6.32882 -96.1403 -56.6596 35.9016 -56.6596 -47.7157 GPRESSAVG: 931700 64.071 6.93726 37.6521 6.85266 -90.6367 -49.7729 37.2543 -61.4481 -53.4853 ENERGY: 931700 2850.8224 12437.8581 6592.0233 266.3945 -120760.4324 1079.1597 0.0000 0.0000 31957.7770 -65576.3974 311.2000 -65357.8403 -65350.0195 309.3875 -389.7088 -337.5500 459180.4554 -26.5445 -26.6836 PRESSURE: 931750 46.382 281.42 -22.4281 281.42 9.89355 59.7245 -22.4281 59.7245 -117.776 GPRESSURE: 931750 134.145 204.57 143.814 152.22 -36.7438 -14.288 -142.653 25.0501 -85.2071 PRESSAVG: 931750 27.2027 96.2006 20.6428 96.2006 -22.1368 -15.3242 20.6428 -15.3242 6.52541 GPRESSAVG: 931750 31.2919 95.1374 17.8511 90.8645 -27.5544 -10.6533 23.107 -11.3954 3.15103 ENERGY: 931750 2897.0139 12371.9665 6560.4211 265.8663 -120554.6767 1153.2232 0.0000 0.0000 31792.4494 -65513.7363 309.5901 -65293.1722 -65294.2448 310.1409 -20.5001 4.0647 458386.4725 3.8637 2.2962 PRESSURE: 931800 325.35 -296.495 -161.814 -296.495 36.5575 -12.1682 -161.814 -12.1682 513.704 GPRESSURE: 931800 482.073 -264.739 -57.0038 -237.898 -14.2251 -106.403 -96.1649 -196.092 499.148 PRESSAVG: 931800 107.285 8.42877 -20.2937 8.42877 -187.558 9.24433 -20.2937 9.24433 -47.4239 GPRESSAVG: 931800 106.12 8.22417 -13.7964 5.18788 -184.679 -12.0252 -24.2778 20.5151 -46.7249 ENERGY: 931800 2813.1778 12351.8384 6566.0104 259.0102 -120532.1815 1169.7088 0.0000 0.0000 31819.3808 -65553.0551 309.8524 -65334.1903 -65328.3240 309.7517 291.8705 322.3320 457521.8294 -42.5659 -41.7614 PRESSURE: 931850 -116.229 20.5795 102.664 20.5795 339.793 68.3711 102.664 68.3711 -390.08 GPRESSURE: 931850 -95.7195 -71.8274 113.585 49.5626 319.458 199.176 113.121 26.0474 -289.531 PRESSAVG: 931850 85.6616 -41.1507 51.6909 -41.1507 210.384 -52.1346 51.6909 -52.1346 -15.6319 GPRESSAVG: 931850 91.6845 -42.6203 45.8469 -51.9268 206.705 -33.0375 53.1074 -66.292 -22.3675 ENERGY: 931850 2911.8331 12444.2648 6578.1737 278.2191 -120684.0411 1211.0334 0.0000 0.0000 31737.8287 -65522.6883 309.0582 -65304.8676 -65297.4824 310.0000 -55.5055 -21.9310 457842.1258 93.4711 92.0072 PRESSURE: 931900 -254.438 -120.507 39.4555 -120.507 131.892 77.1695 39.4555 77.1695 -575.56 GPRESSURE: 931900 -296.952 -93.1791 -65.5497 -15.8783 31.9889 96.3831 93.9183 0.755706 -375.57 PRESSAVG: 931900 -14.3984 50.9716 -28.5795 50.9716 51.1963 31.8859 -28.5795 31.8859 -42.0982 GPRESSAVG: 931900 -18.0785 37.607 -29.516 64.796 57.5656 36.6796 -20.2224 40.3276 -39.0035 ENERGY: 931900 2978.3771 12480.2552 6538.4813 257.2121 -120635.7580 1221.9689 0.0000 0.0000 31742.6594 -65416.8039 309.1053 -65196.8260 -65198.4302 309.3295 -232.7020 -213.5112 458551.0129 -1.7668 0.1612 PRESSURE: 931950 -52.1709 228.609 86.2952 228.609 365.197 217.234 86.2952 217.234 151.533 GPRESSURE: 931950 -24.3627 223.265 146.435 286.313 362.569 240.624 143.202 150.788 245.367 PRESSAVG: 931950 -104.407 -4.41942 -41.959 -4.41942 3.72491 -49.2552 -41.959 -49.2552 83.2459 GPRESSAVG: 931950 -101.899 6.56352 -38.4143 -5.1755 1.37911 -67.8196 -47.1095 -56.258 83.5212 ENERGY: 931950 2857.4180 12398.5545 6534.0023 273.4811 -120546.5883 1265.4220 0.0000 0.0000 31854.0528 -65363.6575 310.1900 -65144.2900 -65143.2214 310.8049 154.8527 194.5247 458862.3395 -5.8120 -5.6661 PRESSURE: 932000 198.366 279.863 -193.871 279.863 32.7553 610.647 -193.871 610.647 734.997 GPRESSURE: 932000 236.059 177.073 -175.881 104.513 139.797 582.798 -19.5319 586.473 745.798 PRESSAVG: 932000 179.205 67.8617 -101.77 67.8617 147.805 123.308 -101.77 123.308 12.0876 GPRESSAVG: 932000 182.331 64.5099 -105.787 67.1591 151.916 138.016 -104.312 121.393 13.9391 TIMING: 932000 CPU: 5194.64, 0.0286057/step Wall: 5194.64, 0.0286057/step, 0.556221 hours remaining, 81830 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 932000 2847.8298 12377.3756 6557.4855 261.3880 -120625.9895 1505.8658 0.0000 0.0000 31693.3546 -65382.6902 308.6251 -65161.8112 -65162.7813 309.7141 322.0394 373.8847 458832.6903 113.0325 116.0619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 932000 WRITING COORDINATES TO DCD FILE AT STEP 932000 WRITING COORDINATES TO RESTART FILE AT STEP 932000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 932000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 932050 -75.0867 -244.372 155.822 -244.372 29.0186 250.192 155.822 250.192 -455.459 GPRESSURE: 932050 -41.8396 -94.1754 182.177 -193.714 31.8658 181.108 -31.2166 206.236 -459.582 PRESSAVG: 932050 23.8881 -33.3409 7.88311 -33.3409 176.518 52.885 7.88311 52.885 -5.26619 GPRESSAVG: 932050 22.4864 -36.7199 10.8249 -43.1207 170.622 50.987 3.0421 55.6932 -3.89986 ENERGY: 932050 2873.4110 12459.2395 6552.1546 245.2215 -120464.1189 1222.6218 0.0000 0.0000 31807.6768 -65303.7937 309.7384 -65081.4436 -65087.7973 309.6477 -167.1755 -156.5187 459451.1009 65.0467 63.0694 PRESSURE: 932100 429.423 -86.4758 -292.364 -86.4758 -298.713 -248.856 -292.364 -248.856 -99.3934 GPRESSURE: 932100 326.612 173.026 -373.932 122.962 -205.567 -327.501 -125.885 -272.781 -13.5041 PRESSAVG: 932100 129.81 -44.0631 -146.194 -44.0631 -54.2661 36.9998 -146.194 36.9998 -31.0023 GPRESSAVG: 932100 125.514 -44.1208 -149.663 -24.0125 -45.233 47.0899 -149.747 20.8302 -30.022 ENERGY: 932100 2926.1634 12433.4807 6514.3033 240.7021 -120675.2688 1379.9628 0.0000 0.0000 31905.9853 -65274.6712 310.6957 -65052.2602 -65060.7943 311.1032 10.4388 35.8470 460094.3918 14.8473 16.7528 PRESSURE: 932150 446.314 -0.106483 70.5294 -0.106483 62.936 -69.96 70.5294 -69.96 -263.479 GPRESSURE: 932150 421.65 -61.2517 -15.7879 -154.884 129.245 -70.867 137.182 -59.5671 -256.38 PRESSAVG: 932150 167.793 3.53166 -46.9322 3.53166 -12.7604 -35.1706 -46.9322 -35.1706 38.0123 GPRESSAVG: 932150 171.876 17.8231 -41.31 -0.769896 -19.7259 -35.3607 -39.6775 -27.6651 40.6806 ENERGY: 932150 2840.0568 12433.6011 6553.7138 260.7902 -120803.9462 1445.9010 0.0000 0.0000 31920.8767 -65349.0066 310.8407 -65130.4509 -65123.4485 310.4169 81.9237 98.1720 460639.8249 64.3482 64.2770 PRESSURE: 932200 93.5795 226.894 114.513 226.894 -228.633 -72.9503 114.513 -72.9503 331.863 GPRESSURE: 932200 191.37 325.805 39.7481 186.447 -136.752 -49.7078 259.205 -222.221 286.256 PRESSAVG: 932200 30.8992 41.7184 72.7488 41.7184 -12.1237 88.5816 72.7488 88.5816 -30.3389 GPRESSAVG: 932200 32.3034 39.1068 67.1598 37.4725 -4.30944 87.9745 60.6112 85.0292 -31.5142 ENERGY: 932200 2868.8275 12431.4324 6519.7615 253.8656 -120900.0593 1466.3034 0.0000 0.0000 31864.6572 -65495.2117 310.2933 -65278.7322 -65260.3581 310.7499 65.6029 113.6248 459805.2657 -3.8545 -1.1734 PRESSURE: 932250 -86.2234 -96.367 149.724 -96.367 198.421 93.0541 149.724 93.0541 -380.579 GPRESSURE: 932250 -170.689 -131.474 181.37 -167.341 180.141 9.86104 182.942 42.173 -182.582 PRESSAVG: 932250 -116.162 -61.6273 -30.4939 -61.6273 -66.4121 10.6166 -30.4939 10.6166 -41.2586 GPRESSAVG: 932250 -117.555 -65.3902 -36.2698 -58.1707 -65.481 4.58078 -28.9963 16.39 -45.5813 ENERGY: 932250 2898.5121 12420.0737 6535.1876 253.0028 -121016.3283 1448.9674 0.0000 0.0000 31977.7923 -65482.7925 311.3950 -65261.5780 -65262.0617 310.9820 -89.4605 -57.7100 460081.0929 -74.6109 -76.2059 PRESSURE: 932300 79.5446 126.801 50.345 126.801 -72.6811 -111.925 50.345 -111.925 104.504 GPRESSURE: 932300 105.909 78.5356 84.5154 -66.9339 -38.6025 -153.252 -41.8044 -129.415 85.3903 PRESSAVG: 932300 -11.1792 -6.59793 -71.2857 -6.59793 65.3843 -19.9885 -71.2857 -19.9885 -65.5302 GPRESSAVG: 932300 -9.06654 -12.798 -69.1644 -8.13202 66.6227 -17.4857 -67.5773 -8.77428 -68.1843 ENERGY: 932300 2841.8239 12311.6934 6594.8575 256.7525 -120731.0382 1328.3576 0.0000 0.0000 31848.8799 -65548.6735 310.1396 -65330.2996 -65316.0705 310.6389 37.1226 50.8990 460197.3749 -3.7751 -3.5427 PRESSURE: 932350 139.141 -213.647 53.2293 -213.647 136.38 42.8291 53.2293 42.8291 -151.173 GPRESSURE: 932350 118.293 -160.772 -76.3183 -210.553 138.897 21.3726 -89.7785 -61.0682 -28.233 PRESSAVG: 932350 -40.2665 8.52381 0.721013 8.52381 -54.8851 -45.6776 0.721013 -45.6776 50.9075 GPRESSAVG: 932350 -37.0086 12.5698 4.96172 14.7571 -63.0985 -44.5152 -11.4633 -52.1474 58.4136 ENERGY: 932350 2837.9788 12407.1770 6570.2473 254.7303 -120825.5818 1505.0924 0.0000 0.0000 31644.2300 -65606.1260 308.1468 -65386.9492 -65380.9239 308.7372 41.4495 76.3190 459578.2411 -14.7480 -13.8978 LDB: TIME 5212.86 LOAD: AVG 2.65292 MAX 2.80531 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809112 LDB: TIME 5212.86 LOAD: AVG 2.65292 MAX 2.70369 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.809112 PRESSURE: 932400 -119.88 45.7096 120.8 45.7096 83.7707 26.4645 120.8 26.4645 157.678 GPRESSURE: 932400 18.1397 30.3814 88.351 -10.1834 67.0073 62.9904 96.7257 -53.3534 131.14 PRESSAVG: 932400 22.4113 -6.02679 133.787 -6.02679 121.754 -12.2643 133.787 -12.2643 -62.2409 GPRESSAVG: 932400 19.2828 3.53183 126.077 -16.5037 121.529 -16.0987 135.688 -5.95649 -62.914 ENERGY: 932400 2909.0923 12311.4115 6571.7780 279.8820 -120935.2604 1437.7003 0.0000 0.0000 31803.9497 -65621.4466 309.7021 -65405.1306 -65391.0352 308.7093 40.5231 72.0958 459301.1999 27.3080 25.9660 PRESSURE: 932450 -127.746 0.507271 -111.077 0.507271 -203.473 133.15 -111.077 133.15 -110.294 GPRESSURE: 932450 -34.8397 46.8161 -145.589 3.25847 -178.114 224.656 -167.103 132.299 -144.241 PRESSAVG: 932450 64.1869 -2.9626 -73.9735 -2.9626 -46.6677 -36.8847 -73.9735 -36.8847 45.3648 GPRESSAVG: 932450 71.1555 2.14315 -68.2443 -6.16825 -49.9916 -32.1235 -70.4691 -43.1546 41.9306 ENERGY: 932450 2868.2334 12509.8366 6563.8100 261.6092 -120844.1691 1271.5040 0.0000 0.0000 31792.4600 -65576.7159 309.5902 -65353.7936 -65366.8889 309.0361 -147.1713 -119.0649 459045.5166 20.9613 21.0315 PRESSURE: 932500 -120.251 296.632 20.2111 296.632 48.004 -204.141 20.2111 -204.141 344.41 GPRESSURE: 932500 -191.186 393.993 -106.387 149.996 98.9914 -85.9701 -101.377 -307.6 401.793 PRESSAVG: 932500 -45.6234 -18.5894 -24.3609 -18.5894 -66.3276 -23.0116 -24.3609 -23.0116 -66.8814 GPRESSAVG: 932500 -51.3868 -24.3015 -26.2338 -11.9511 -64.982 -22.5457 -16.4948 -22.3829 -60.3961 TIMING: 932500 CPU: 5209.01, 0.0287519/step Wall: 5209.01, 0.0287519/step, 0.555071 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: 932500 2909.6538 12412.4945 6526.8802 258.1854 -120674.2166 1167.0025 0.0000 0.0000 31904.6103 -65495.3900 310.6823 -65275.2685 -65276.5180 309.7682 90.7212 103.1995 458824.3833 -59.6108 -58.9216 PRESSURE: 932550 255.53 239.831 102.096 239.831 -200.001 -113.85 102.096 -113.85 349.226 GPRESSURE: 932550 275.452 198.815 207.535 238.202 -112.953 -43.1583 112.27 -214.609 319.139 PRESSAVG: 932550 285.282 -32.0811 -34.0839 -32.0811 -230.859 -123 -34.0839 -123 38.8504 GPRESSAVG: 932550 278.308 -29.8828 -28.5435 -33.3474 -231.057 -120.665 -46.3262 -127.127 42.5038 ENERGY: 932550 2905.7600 12363.9646 6551.4775 273.2797 -120976.2791 1446.3451 0.0000 0.0000 31950.7380 -65484.7143 311.1315 -65266.0795 -65257.1643 310.0467 134.9184 160.5457 458583.9554 31.0908 29.9183 PRESSURE: 932600 10.8877 -2.40704 -142.233 -2.40704 269.522 72.4893 -142.233 72.4893 -537.655 GPRESSURE: 932600 106.18 38.9317 -177.002 -62.911 229.503 0.0845018 -168.663 95.2165 -514.678 PRESSAVG: 932600 225.484 80.4811 -50.1286 80.4811 105.48 63.1655 -50.1286 63.1655 -2.59494 GPRESSAVG: 932600 225.284 88.5798 -51.4661 76.7509 103.449 60.9811 -43.8988 56.5591 -5.0706 ENERGY: 932600 2933.1375 12383.9465 6531.7883 254.2460 -121119.9644 1490.6995 0.0000 0.0000 31979.1372 -65547.0093 311.4081 -65321.5183 -65337.7024 309.7319 -85.7482 -59.6650 458514.5121 109.4563 107.8875 PRESSURE: 932650 -165.559 267.745 -174.193 267.745 -214.884 120.515 -174.193 120.515 -244.847 GPRESSURE: 932650 -185.484 316.028 -38.9998 294.168 -67.8156 116.506 -196.876 177.731 -237.11 PRESSAVG: 932650 272.386 -19.9423 -20.9884 -19.9423 58.1942 -28.3523 -20.9884 -28.3523 32.0858 GPRESSAVG: 932650 264.58 -19.5257 -17.1801 -9.74672 62.6993 -20.3824 -23.4365 -19.5521 34.3935 ENERGY: 932650 2912.6286 12457.1929 6536.7562 251.8914 -120716.5992 1158.6235 0.0000 0.0000 31888.9507 -65510.5559 310.5298 -65289.5512 -65287.2277 309.7145 -208.4301 -163.4697 459363.7136 120.8887 120.5578 PRESSURE: 932700 -278.472 145.073 -206.422 145.073 -528.071 -265.289 -206.422 -265.289 203.229 GPRESSURE: 932700 -205.696 211.565 -176.58 58.3872 -393.549 -160.821 -152.415 -129.481 154.485 PRESSAVG: 932700 -54.3426 116.222 37.2289 116.222 -106.683 -77.9818 37.2289 -77.9818 -6.23198 GPRESSAVG: 932700 -47.9757 118.918 38.734 100.519 -105.44 -77.1234 43.0862 -69.7992 -5.9238 ENERGY: 932700 2855.2178 12387.3427 6575.6754 241.9536 -120593.5791 1200.1138 0.0000 0.0000 31807.2432 -65526.0327 309.7342 -65306.5044 -65299.3532 309.2751 -201.1048 -148.2536 458976.6379 -55.7524 -53.1131 PRESSURE: 932750 -250.005 -110.555 -34.7441 -110.555 -0.859564 -269.295 -34.7441 -269.295 -266.764 GPRESSURE: 932750 -274.878 -131.765 -120.82 -118.828 -37.9325 -96.9253 -207.03 -176.253 -132.168 PRESSAVG: 932750 -67.4897 55.2392 -46.437 55.2392 -26.4476 57.6509 -46.437 57.6509 -102.018 GPRESSAVG: 932750 -71.751 54.9186 -44.3767 51.7506 -19.3565 55.2368 -40.0188 68.3401 -99.9863 ENERGY: 932750 2854.1122 12379.9332 6503.5070 267.8924 -120592.0491 1154.1664 0.0000 0.0000 31973.7503 -65458.6876 311.3556 -65235.1027 -65243.4103 309.5349 -172.5429 -148.3261 458769.3539 -65.3185 -63.6979 PRESSURE: 932800 387.04 -8.54205 -105.606 -8.54205 146.271 472.445 -105.606 472.445 211.734 GPRESSURE: 932800 408.407 98.4872 -57.133 2.36972 142.539 382.1 -152.801 411.511 220.891 PRESSAVG: 932800 24.41 -47.8382 93.4485 -47.8382 -3.36624 -43.0739 93.4485 -43.0739 0.134987 GPRESSAVG: 932800 30.3288 -50.2651 105.254 -43.9336 -9.99589 -48.2259 77.4342 -53.4535 4.11104 ENERGY: 932800 2884.4237 12469.0764 6552.1308 249.6837 -120766.9053 1346.3421 0.0000 0.0000 31886.0024 -65379.2462 310.5011 -65157.4402 -65160.1339 309.9019 248.3485 257.2789 458783.0418 7.0596 8.1480 PRESSURE: 932850 78.265 -97.3173 -3.87998 -97.3173 -196.886 244.794 -3.87998 244.794 -446.097 GPRESSURE: 932850 33.3219 -216.895 -16.5506 -12.1666 -173.219 229.446 -193.42 257.126 -388.922 PRESSAVG: 932850 15.3335 -50.2596 -82.5085 -50.2596 -147.275 96.6023 -82.5085 96.6023 12.3409 GPRESSAVG: 932850 12.8516 -57.4561 -91.3513 -43.6857 -145.567 92.2154 -82.5862 104.126 15.894 ENERGY: 932850 2922.7269 12364.9569 6550.6480 264.1375 -120719.6141 1337.5949 0.0000 0.0000 31905.6277 -65373.9223 310.6922 -65154.5768 -65148.1384 310.1246 -188.2396 -176.2731 459267.0108 -39.8669 -38.9404 PRESSURE: 932900 -100.11 147.952 128.84 147.952 -490.092 284.263 128.84 284.263 39.8776 GPRESSURE: 932900 -166.08 173.831 -15.3896 169.04 -376.854 372.851 177.314 419.174 89.8293 PRESSAVG: 932900 68.5711 -102.886 -26.1638 -102.886 -85.3095 245.707 -26.1638 245.707 -51.055 GPRESSAVG: 932900 67.5562 -93.353 -22.9161 -100.682 -78.5234 252.623 -30.187 251.52 -53.0204 ENERGY: 932900 2832.2283 12329.2557 6570.5183 263.9593 -120396.4962 1084.5986 0.0000 0.0000 32054.4040 -65261.5319 312.1410 -65042.7155 -65036.0192 310.1162 -183.4412 -151.0347 459593.9914 -22.5978 -21.3292 PRESSURE: 932950 342.954 -135.212 182.232 -135.212 186.585 -50.3061 182.232 -50.3061 300.736 GPRESSURE: 932950 346.001 -93.5586 183.476 -164.311 147.2 -192.184 203.543 5.74891 399.582 PRESSAVG: 932950 40.4436 6.49618 -2.60234 6.49618 -77.9462 77.8841 -2.60234 77.8841 46.5295 GPRESSAVG: 932950 41.2717 24.5403 -6.05181 -8.45481 -82.5822 80.2811 12.0427 77.1727 45.7729 ENERGY: 932950 2836.7951 12504.2053 6533.8807 264.6561 -120990.2982 1513.1605 0.0000 0.0000 32044.4859 -65293.1145 312.0444 -65072.4995 -65069.6605 310.5864 276.7582 297.5945 459333.1807 3.0090 1.4874 PRESSURE: 933000 -199.583 128.082 71.2908 128.082 -41.191 -234.782 71.2908 -234.782 -44.4344 GPRESSURE: 933000 -73.9633 113.878 11.0918 164.058 12.3338 -378.209 -12.0996 -158.379 -142.435 PRESSAVG: 933000 -6.6168 -142.238 114.657 -142.238 219.134 19.9714 114.657 19.9714 12.1047 GPRESSAVG: 933000 -1.85188 -145.443 109.704 -131.932 212.935 11.8897 106.631 16.6962 16.0055 TIMING: 933000 CPU: 5223.4, 0.028763/step Wall: 5223.4, 0.028763/step, 0.551291 hours remaining, 81823 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 933000 2810.4734 12330.7800 6559.2004 260.3983 -120571.3461 1266.1073 0.0000 0.0000 32005.1744 -65339.2123 311.6616 -65118.8689 -65115.2164 310.0838 -95.0693 -68.0215 459902.4444 74.8740 75.6962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 933000 WRITING COORDINATES TO DCD FILE AT STEP 933000 WRITING COORDINATES TO RESTART FILE AT STEP 933000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 933000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 933050 -84.3066 0.551197 116.902 0.551197 88.6975 -331.041 116.902 -331.041 -280.772 GPRESSURE: 933050 -17.1877 11.2705 -35.9922 -109.646 59.4339 -323.591 269.189 -322.666 -246.046 PRESSAVG: 933050 -81.7373 -21.5551 29.0645 -21.5551 20.5154 -83.4433 29.0645 -83.4433 86.9342 GPRESSAVG: 933050 -83.0161 -25.7068 33.3258 -21.708 20.6225 -82.883 25.3501 -77.6094 77.7047 ENERGY: 933050 2928.0293 12546.1038 6495.9272 273.8328 -120841.4071 1457.6543 0.0000 0.0000 31887.8996 -65251.9601 310.5196 -65033.0870 -65024.4706 311.2460 -92.1269 -67.9332 459408.5392 8.5708 5.1037 PRESSURE: 933100 -244.905 139.848 -126.557 139.848 -582.328 250.618 -126.557 250.618 227.989 GPRESSURE: 933100 -41.9762 163.485 -97.6814 73.3911 -536.686 237.321 -55.3734 234.666 34.8015 PRESSAVG: 933100 36.2087 -74.5556 40.7743 -74.5556 -165.476 -175.326 40.7743 -175.326 -68.9311 GPRESSAVG: 933100 40.7639 -78.4458 53.8928 -75.1279 -172.627 -173.704 41.8853 -177.803 -71.7219 ENERGY: 933100 2873.8786 12357.2528 6582.3768 254.3569 -120432.5356 1230.1577 0.0000 0.0000 31842.3624 -65292.1505 310.0762 -65067.2643 -65081.4009 310.6014 -199.7482 -181.2870 460420.5123 -66.0660 -67.8615 PRESSURE: 933150 -372.511 -14.1362 125.558 -14.1362 -133.856 -245.694 125.558 -245.694 174.289 GPRESSURE: 933150 -338.852 57.4611 196.619 -2.99968 -95.1373 -198.461 -4.35643 -216.445 172.326 PRESSAVG: 933150 -188.504 -41.7534 51.8904 -41.7534 -195.651 -30.3551 51.8904 -30.3551 -53.5724 GPRESSAVG: 933150 -189.884 -40.2072 53.5038 -41.7353 -195.097 -33.1546 46.152 -32.0345 -51.8342 ENERGY: 933150 2923.3579 12401.8265 6558.0296 278.0752 -120402.7850 1247.5730 0.0000 0.0000 31855.8575 -65138.0653 310.2076 -64914.6206 -64923.4740 310.6995 -110.6927 -87.2210 460302.1068 -145.9092 -145.6053 PRESSURE: 933200 -358.025 -8.36843 -167.94 -8.36843 211.141 -25.4332 -167.94 -25.4332 559.034 GPRESSURE: 933200 -300.606 61.9544 -208.88 23.5546 287.088 -95.112 -99.8617 -22.4499 514.914 PRESSAVG: 933200 51.5218 -82.1805 29.1081 -82.1805 -53.7586 -18.5688 29.1081 -18.5688 -8.20077 GPRESSAVG: 933200 49.2917 -76.1353 17.8298 -83.9198 -48.1721 -11.3459 46.1255 -22.6281 -11.137 ENERGY: 933200 2859.5689 12445.7542 6535.6238 256.2285 -120596.1226 1391.6069 0.0000 0.0000 31946.9210 -65160.4192 311.0943 -64935.7443 -64945.8439 311.7062 137.3831 167.1319 459518.7785 -3.4792 -3.3391 PRESSURE: 933250 335.292 -13.1436 -185.062 -13.1436 -44.4837 -60.1529 -185.062 -60.1529 -249.752 GPRESSURE: 933250 364.028 -150.292 -346.263 -0.162063 -54.5519 -125.376 -129.424 -72.9339 -210.658 PRESSAVG: 933250 -117.221 35.6129 -30.8369 35.6129 -72.7862 -87.0291 -30.8369 -87.0291 44.4432 GPRESSAVG: 933250 -111.866 39.2494 -16.6097 32.157 -77.1233 -100.899 -36.3443 -81.6672 51.1682 ENERGY: 933250 2898.6154 12396.5897 6539.3181 251.9404 -120658.5701 1398.3499 0.0000 0.0000 32072.5902 -65101.1665 312.3181 -64879.0876 -64881.1219 312.0792 13.6853 32.9394 459529.0739 -48.5214 -45.9404 PRESSURE: 933300 47.6696 -453.515 -173.195 -453.515 32.5634 -171.039 -173.195 -171.039 -169.92 GPRESSURE: 933300 -6.37827 -377.654 -132.231 -335.767 147.65 -93.2727 -245.264 14.6746 -100.717 PRESSAVG: 933300 -57.1583 -135.635 -57.7736 -135.635 127.346 -77.272 -57.7736 -77.272 -11.5023 GPRESSAVG: 933300 -59.7003 -139.435 -72.2344 -130.523 123.119 -67.2918 -61.6646 -76.0153 -6.33797 ENERGY: 933300 2902.8038 12485.6606 6554.7083 276.4063 -120789.9507 1509.2772 0.0000 0.0000 31884.3597 -65176.7348 310.4851 -64951.5659 -64965.0970 312.0306 -29.8958 13.5182 459632.0408 19.5616 19.0268 PRESSURE: 933350 -584.786 -268.702 275.458 -268.702 -261.05 378.284 275.458 378.284 234.51 GPRESSURE: 933350 -422.198 -356.234 292.791 -261.952 -214.915 346.922 207.799 195.859 213.865 PRESSAVG: 933350 128.341 -178.977 -15.2177 -178.977 136.043 -84.1908 -15.2177 -84.1908 -56.3663 GPRESSAVG: 933350 140.159 -174.844 2.6731 -179.219 128.135 -81.8626 -17.868 -93.2857 -55.5243 ENERGY: 933350 2895.5890 12414.8344 6591.2901 258.3407 -120519.6996 1216.5632 0.0000 0.0000 31952.1403 -65190.9419 311.1452 -64967.7547 -64974.3987 311.2461 -203.7753 -141.0826 460094.1140 69.3391 70.9235 PRESSURE: 933400 -312.751 -321.48 -687.915 -321.48 224.799 272.035 -687.915 272.035 389.868 GPRESSURE: 933400 -279.011 -350.598 -746.482 -438.197 222.509 341.67 -662.101 195.162 426.528 PRESSAVG: 933400 -305.72 -75.8521 45.093 -75.8521 25.7843 101.833 45.093 101.833 -70.1029 GPRESSAVG: 933400 -315.861 -83.7546 32.6062 -83.8452 24.1081 94.9346 45.3433 105.977 -61.2628 ENERGY: 933400 2932.9768 12397.7454 6552.7880 246.5156 -120843.1214 1418.2996 0.0000 0.0000 32076.5992 -65218.1969 312.3571 -64997.1689 -64996.4077 310.8825 100.6388 123.3419 460117.5312 -116.6796 -117.6719 PRESSURE: 933450 224.632 547.222 -57.7895 547.222 -153.588 -428.056 -57.7895 -428.056 102.037 GPRESSURE: 933450 212.419 629.529 -107.686 648.264 -185.575 -240.13 -152.711 -340.255 166.228 PRESSAVG: 933450 66.4064 -88.7625 -43.5379 -88.7625 76.3419 -33.4074 -43.5379 -33.4074 -31.7015 GPRESSAVG: 933450 74.1278 -82.3365 -41.3787 -83.067 78.9286 -30.3647 -42.2989 -36.4194 -38.0318 ENERGY: 933450 2955.0559 12496.6187 6555.0504 272.0755 -120751.6960 1348.0830 0.0000 0.0000 31991.6986 -65133.1139 311.5304 -64908.7919 -64917.6338 311.8627 57.6936 64.3571 459530.2631 37.0156 38.3415 PRESSURE: 933500 -189.78 120.072 -452.638 120.072 -255.892 210.354 -452.638 210.354 -423.455 GPRESSURE: 933500 -27.1387 175.449 -367.907 168.732 -299.208 95.4974 -437.636 123.612 -444.956 PRESSAVG: 933500 -138.905 -20.5864 -128.545 -20.5864 -113.705 -36.3515 -128.545 -36.3515 104.808 GPRESSAVG: 933500 -130.031 -13.0338 -129.941 -21.3314 -117.404 -33.8155 -125.553 -44.21 103.769 TIMING: 933500 CPU: 5237.91, 0.0290183/step Wall: 5237.91, 0.0290183/step, 0.552155 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: 933500 2955.7614 12542.9465 6520.5157 279.9240 -120627.0204 1235.2346 0.0000 0.0000 31943.8452 -65148.7931 311.0644 -64925.7571 -64926.5824 312.1445 -289.7087 -257.1010 459258.7295 -49.2673 -47.8884 PRESSURE: 933550 45.6898 68.2454 96.6033 68.2454 -242.89 -420.914 96.6033 -420.914 208.612 GPRESSURE: 933550 -36.5382 -53.9806 134.41 111.474 -172.508 -266.433 55.7691 -501.55 280.533 PRESSAVG: 933550 6.29176 68.7781 -96.0992 68.7781 -153.149 -141.139 -96.0992 -141.139 28.3661 GPRESSAVG: 933550 -2.83729 61.5676 -90.1461 74.4687 -145.321 -134.55 -100.958 -129.781 29.6733 ENERGY: 933550 2921.1321 12493.0342 6508.3558 268.7614 -120462.5868 1174.5743 0.0000 0.0000 31958.3100 -65138.4190 311.2052 -64912.4175 -64921.7107 311.1867 3.8039 23.8290 458608.7364 -39.4971 -39.4949 PRESSURE: 933600 182.207 -151.16 43.3364 -151.16 44.5656 -31.72 43.3364 -31.72 170.519 GPRESSURE: 933600 187.067 -137.333 -27.0449 -49.2366 107.361 -98.4127 18.2699 -10.3976 120.486 PRESSAVG: 933600 127.745 -98.7529 -39.7628 -98.7529 -151.02 -120.97 -39.7628 -120.97 59.9841 GPRESSAVG: 933600 125.892 -96.8517 -39.376 -102.581 -155.53 -131.248 -33.5824 -115.059 56.6467 ENERGY: 933600 2818.1072 12538.1424 6486.7111 258.1111 -120819.3539 1311.1119 0.0000 0.0000 32162.6278 -65244.5423 313.1949 -65026.8615 -65003.1348 310.5761 132.4306 138.3049 458705.1587 12.2365 9.0027 PRESSURE: 933650 -163.3 -206.274 90.7503 -206.274 -649.496 -341.77 90.7503 -341.77 -374.818 GPRESSURE: 933650 -196.907 -275.778 137.189 -216.265 -552.336 -241.954 105.619 -402.288 -328.145 PRESSAVG: 933650 -3.55707 -52.3593 -65.4927 -52.3593 -54.9536 -73.2501 -65.4927 -73.2501 3.5986 GPRESSAVG: 933650 -5.02639 -59.6018 -64.2985 -54.3096 -56.3494 -71.3465 -67.3238 -78.3974 8.33183 ENERGY: 933650 2982.4618 12516.8792 6514.3181 271.5200 -120821.6261 1333.3305 0.0000 0.0000 31901.8010 -65301.3155 310.6550 -65076.7569 -65078.4048 311.2928 -395.8715 -359.1294 458870.5518 -18.3040 -17.6813 PRESSURE: 933700 25.7149 -267.075 2.29621 -267.075 299.777 -175.115 2.29621 -175.115 -49.3483 GPRESSURE: 933700 -20.3548 -251.798 43.44 -232.473 311.964 -183.928 0.354188 -76.2736 8.91514 PRESSAVG: 933700 56.3039 -108.709 81.0373 -108.709 -31.7708 -51.5003 81.0373 -51.5003 -33.5694 GPRESSAVG: 933700 57.1447 -110.426 80.1337 -111.355 -30.2304 -62.35 91.3442 -61.7151 -41.0624 ENERGY: 933700 2890.7722 12510.9937 6491.2089 247.4249 -121017.0581 1510.0683 0.0000 0.0000 31973.4315 -65393.1586 311.3525 -65172.2360 -65163.7721 311.2436 92.0477 100.1749 458890.2735 -3.0121 -4.7160 PRESSURE: 933750 -47.8333 203.556 204.224 203.556 216.144 -82.8969 204.224 -82.8969 188.502 GPRESSURE: 933750 -18.0343 66.3656 39.5892 -17.6158 294.46 -116.114 156.744 -185.48 163.724 PRESSAVG: 933750 -50.8198 -74.4396 -113.7 -74.4396 20.2348 -102.57 -113.7 -102.57 -23.705 GPRESSAVG: 933750 -52.5348 -65.0116 -108.269 -64.1786 19.7943 -90.6172 -122.009 -105.925 -18.1736 ENERGY: 933750 2867.6295 12336.8736 6522.7978 241.3372 -121040.2493 1704.8489 0.0000 0.0000 32045.2583 -65321.5040 312.0519 -65102.2418 -65090.7367 311.6942 118.9376 146.7165 459330.2045 -18.0967 -16.9714 PRESSURE: 933800 248.809 187.003 -218.175 187.003 332.045 -153.089 -218.175 -153.089 86.0376 GPRESSURE: 933800 279.148 166.952 -17.8629 239.067 464.439 -138.582 -165.527 -229.673 46.7551 PRESSAVG: 933800 49.4926 -35.8119 -42.7234 -35.8119 107.771 -176.511 -42.7234 -176.511 39.0525 GPRESSAVG: 933800 58.577 -43.1749 -46.9331 -43.6008 106.438 -178.105 -38.4146 -173.127 34.5335 ENERGY: 933800 2818.7686 12370.4934 6458.0579 264.5832 -121029.3643 1567.8252 0.0000 0.0000 31943.6626 -65605.9734 311.0626 -65382.9911 -65389.5636 309.8245 222.2970 263.4474 459074.3915 65.4386 66.5163 PRESSURE: 933850 93.3408 81.107 79.0141 81.107 51.1693 120.953 79.0141 120.953 -217.954 GPRESSURE: 933850 53.9826 -9.33734 123.336 -8.83784 119.059 83.8988 132.542 155.533 -191.524 PRESSAVG: 933850 123.634 82.8932 -22.7772 82.8932 114.714 -58.6329 -22.7772 -58.6329 -7.59718 GPRESSAVG: 933850 113.844 92.3888 -19.9474 74.356 119.045 -60.9495 -14.9326 -65.0691 -7.84528 ENERGY: 933850 2829.8979 12423.0263 6549.4802 247.2130 -121017.4958 1413.1881 0.0000 0.0000 31831.7359 -65722.9544 309.9727 -65502.4371 -65499.6744 309.3966 -24.4812 -6.1608 458890.7187 76.9169 75.0144 PRESSURE: 933900 -24.964 -223.01 60.9837 -223.01 103.821 -294.683 60.9837 -294.683 1.14989 GPRESSURE: 933900 13.9088 -164.683 -127.171 -295.859 111.189 -323.849 -19.2327 -175.236 -0.598729 PRESSAVG: 933900 -88.0314 71.0563 -47.5114 71.0563 45.239 -65.8498 -47.5114 -65.8498 -52.204 GPRESSAVG: 933900 -88.2503 69.9677 -43.3191 68.979 44.8186 -68.8721 -62.2556 -53.1546 -53.3349 ENERGY: 933900 2887.8723 12462.5503 6539.4559 249.1645 -121076.5809 1383.5427 0.0000 0.0000 31881.1390 -65672.8564 310.4538 -65448.4953 -65458.8880 310.3821 26.6688 41.4996 458292.9364 -31.6655 -32.2555 PRESSURE: 933950 104.207 -197.43 -159.655 -197.43 693.393 142.156 -159.655 142.156 432.266 GPRESSURE: 933950 248.842 -250.566 -72.3224 -156.579 627.052 74.4601 -86.4729 180.729 427.259 PRESSAVG: 933950 -172.508 -176.574 -76.125 -176.574 96.4708 102.228 -76.125 102.228 74.2355 GPRESSAVG: 933950 -175.25 -178.003 -78.7506 -176.593 95.9962 106.988 -66.1215 92.5788 72.9364 ENERGY: 933950 2875.2656 12412.5798 6548.7462 279.7263 -120894.7214 1383.6479 0.0000 0.0000 31699.2723 -65695.4834 308.6828 -65474.1974 -65473.9110 309.2974 409.9556 434.3845 458052.8979 -0.6004 -2.1058 PRESSURE: 934000 -109.712 -256.415 -147.43 -256.415 -392.667 284.026 -147.43 284.026 85.7925 GPRESSURE: 934000 3.41763 -185.66 -82.1262 -215.714 -250.402 303.673 17.6476 273.078 -38.1548 PRESSAVG: 934000 56.7443 -108.545 -59.8842 -108.545 -183.006 58.797 -59.8842 58.797 3.62109 GPRESSAVG: 934000 66.3671 -115.041 -53.0257 -102.265 -185.443 56.7722 -65.6139 66.0968 -6.39601 TIMING: 934000 CPU: 5252.35, 0.0288899/step Wall: 5252.35, 0.0288899/step, 0.545699 hours remaining, 81819 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 934000 2891.5263 12347.7697 6572.8107 277.9056 -121037.9205 1408.2979 0.0000 0.0000 31708.4748 -65831.1355 308.7724 -65610.5535 -65605.7661 309.2854 -138.8621 -95.0462 458045.9282 -40.8804 -41.8239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 934000 WRITING COORDINATES TO DCD FILE AT STEP 934000 WRITING COORDINATES TO RESTART FILE AT STEP 934000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 934000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 934050 -201.056 -69.5033 58.3154 -69.5033 65.2314 -226.262 58.3154 -226.262 -307.52 GPRESSURE: 934050 -200.388 -115.29 -62.5176 -286.069 76.289 -94.6989 27.3874 -145.367 -208.257 PRESSAVG: 934050 -56.3133 -57.0315 -53.6584 -57.0315 20.8947 8.92219 -53.6584 8.92219 102.736 GPRESSAVG: 934050 -69.1558 -64.9877 -46.9273 -70.8365 24.1078 19.5652 -55.7601 9.58583 109.319 ENERGY: 934050 2821.1532 12373.3550 6510.9952 268.4672 -120779.1980 1085.3636 0.0000 0.0000 31961.3431 -65758.5207 311.2348 -65540.3448 -65526.3865 309.9648 -147.7815 -110.7852 459134.8720 22.4392 21.4237 PRESSURE: 934100 -104.937 -47.0677 7.97861 -47.0677 384.689 -195.694 7.97861 -195.694 385.58 GPRESSURE: 934100 -91.6988 -147.544 -22.9893 86.9695 289.718 -273.36 143.793 -85.067 526.247 PRESSAVG: 934100 -97.8397 18.6311 86.375 18.6311 -182.982 -9.59865 86.375 -9.59865 -7.78119 GPRESSAVG: 934100 -93.5604 9.18063 77.4845 14.8605 -191.608 -25.8925 98.7706 -0.748912 -3.43511 ENERGY: 934100 2864.8741 12407.8338 6454.7326 249.8867 -121047.7995 1469.2548 0.0000 0.0000 31831.4035 -65769.8140 309.9694 -65548.9360 -65544.4646 310.4580 221.7777 241.4220 458761.5452 -96.2010 -96.2012 PRESSURE: 934150 -581.341 -46.4669 -85.4341 -46.4669 -52.7435 -203.106 -85.4341 -203.106 -467.614 GPRESSURE: 934150 -559.702 -71.2076 -13.9415 81.5458 -50.7402 -273.212 120.539 -133.794 -410.114 PRESSAVG: 934150 -97.4464 -100.822 -131.499 -100.822 56.3387 3.719 -131.499 3.719 82.2508 GPRESSAVG: 934150 -93.3755 -88.1341 -137.781 -79.1617 56.4255 5.93262 -123.934 4.59317 75.6422 ENERGY: 934150 2948.2577 12319.4828 6469.4084 256.3969 -120957.1651 1332.0392 0.0000 0.0000 31766.6717 -65864.9084 309.3391 -65638.6366 -65654.0649 309.5402 -367.2329 -340.1854 458416.9104 13.7144 12.8974 PRESSURE: 934200 273.877 337.496 -303.801 337.496 -237.93 362.077 -303.801 362.077 190.527 GPRESSURE: 934200 133.191 376.438 -292.312 283.972 -72.8162 425.748 -221.005 196.269 241.372 PRESSAVG: 934200 -123.853 50.4069 -28.0688 50.4069 103.356 54.0445 -28.0688 54.0445 46.4667 GPRESSAVG: 934200 -132.389 50.6437 -29.3704 35.2355 109.549 70.4534 -44.8506 37.4022 51.3598 ENERGY: 934200 2852.5518 12398.1133 6543.7784 254.3489 -121086.6027 1491.0180 0.0000 0.0000 31770.0597 -65776.7326 309.3721 -65554.9377 -65557.8400 310.2345 75.4916 100.5823 457993.5418 8.6565 9.5067 PRESSURE: 934250 -538.96 -249.197 -199.834 -249.197 -198.325 -276.995 -199.834 -276.995 -125.123 GPRESSURE: 934250 -439.152 -155.178 -88.1093 -221.225 -264.739 -227.895 -163.655 -117.67 -74.7794 PRESSAVG: 934250 -42.4533 -102.733 -196.988 -102.733 28.2108 45.4745 -196.988 45.4745 14.0781 GPRESSAVG: 934250 -42.4202 -106.833 -188.183 -94.6699 35.6172 43.153 -197.739 55.6349 11.5 ENERGY: 934250 2883.0896 12385.3266 6510.1012 272.9274 -120777.9347 1248.6486 0.0000 0.0000 31524.4573 -65953.3840 306.9804 -65731.7789 -65734.1476 308.6002 -287.4694 -259.5566 458182.5413 -0.0548 1.5657 PRESSURE: 934300 -257.482 205.641 33.2628 205.641 107.975 276.255 33.2628 276.255 -223.006 GPRESSURE: 934300 -335.928 74.2558 170.003 253.149 145.139 118.901 127.231 315.85 -146.326 PRESSAVG: 934300 -71.2361 -75.1703 -27.94 -75.1703 -144.995 54.8226 -27.94 54.8226 28.9726 GPRESSAVG: 934300 -67.2863 -76.657 -30.048 -66.0121 -151.252 58.1135 -20.3455 56.314 30.1805 ENERGY: 934300 2940.0587 12475.0919 6501.9001 256.2405 -120904.7585 1200.6802 0.0000 0.0000 31626.2125 -65904.5746 307.9713 -65684.2502 -65685.3840 309.0754 -124.1708 -112.3716 458681.9122 -62.4196 -62.7860 PRESSURE: 934350 -44.2965 -284.496 120.164 -284.496 -217.666 -100.239 120.164 -100.239 53.944 GPRESSURE: 934350 34.3524 -183.717 142.978 -350.768 -184.766 -90.1985 105.049 -18.3306 86.7448 PRESSAVG: 934350 -0.380824 -25.5967 -125.918 -25.5967 156.776 72.5085 -125.918 72.5085 79.1011 GPRESSAVG: 934350 0.0494255 -18.8295 -131.639 -42.2984 162.084 65.4059 -124.337 65.1057 76.6466 ENERGY: 934350 2876.0328 12280.8793 6515.7751 252.5937 -121125.7890 1468.2282 0.0000 0.0000 31916.6678 -65815.6120 310.7997 -65595.8432 -65594.4605 309.5527 -69.3396 -21.2231 458894.1867 78.4989 79.5934 PRESSURE: 934400 131.963 214.148 -162.69 214.148 270.118 448.29 -162.69 448.29 -462.206 GPRESSURE: 934400 244.268 155.812 -145.641 243.042 209.01 333.235 -30.6114 414.557 -420.772 PRESSAVG: 934400 0.822037 30.1228 -11.2985 30.1228 -123.038 180.838 -11.2985 180.838 28.3509 GPRESSAVG: 934400 10.7281 29.5827 -10.9996 36.7648 -126.268 175.395 -18.8132 190.94 28.1052 ENERGY: 934400 2912.9609 12405.0510 6467.4183 262.1551 -120941.8603 1462.8723 0.0000 0.0000 31660.0628 -65771.3398 308.3010 -65549.8762 -65554.6670 309.5224 -20.0419 10.8355 459092.3373 -31.2882 -29.1448 PRESSURE: 934450 -572.222 123.681 -183.838 123.681 -203.788 -330.208 -183.838 -330.208 64.9437 GPRESSURE: 934450 -525.57 192.287 -81.2976 302.413 -164.608 -158.496 -7.38922 -314.05 117.11 PRESSAVG: 934450 -162.791 37.628 -83.9251 37.628 71.3952 31.3949 -83.9251 31.3949 -106.821 GPRESSAVG: 934450 -171.033 39.0604 -71.4566 41.0239 69.4633 48.397 -79.3455 16.7122 -95.7948 ENERGY: 934450 2929.5348 12349.1631 6513.8046 261.2329 -120609.5017 1192.7040 0.0000 0.0000 31618.5630 -65744.4993 307.8968 -65522.3586 -65527.0708 309.0974 -237.0221 -191.0229 458906.5520 -66.0721 -65.7880 PRESSURE: 934500 188.839 16.8183 38.4205 16.8183 263.021 -208.568 38.4205 -208.568 -86.3271 GPRESSURE: 934500 74.8267 -37.9962 -162.962 -47.7093 378.077 -139.828 168.297 -283.773 30.5101 PRESSAVG: 934500 -71.0081 24.0704 -21.7762 24.0704 -21.6279 -103.915 -21.7762 -103.915 67.8728 GPRESSAVG: 934500 -75.7852 18.3603 -42.2173 17.7754 -12.0232 -117.878 -23.4456 -102.13 69.6132 TIMING: 934500 CPU: 5266.86, 0.0290271/step Wall: 5266.86, 0.0290271/step, 0.544257 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: 934500 2866.2441 12447.6662 6456.4470 264.4773 -120503.3322 1150.2218 0.0000 0.0000 31609.6936 -65708.5821 307.8105 -65486.6945 -65492.8150 308.7359 121.8442 161.1378 458240.5027 -8.2544 -6.0651 PRESSURE: 934550 -114.914 -273.699 145.2 -273.699 -454.347 94.2405 145.2 94.2405 -89.5958 GPRESSURE: 934550 -37.3635 -104.703 205.993 -50.1201 -439.504 199.194 187.326 214.402 -135.719 PRESSAVG: 934550 -207.233 -33.5905 -9.06033 -33.5905 -191.727 57.0931 -9.06033 57.0931 -47.4205 GPRESSAVG: 934550 -198.169 -30.1342 -3.05597 -37.5958 -200.815 47.7664 -10.2239 64.9778 -49.4606 ENERGY: 934550 2875.3626 12423.1185 6531.1980 279.3719 -120640.6932 1162.1503 0.0000 0.0000 31724.2018 -65645.2901 308.9255 -65424.4119 -65427.5583 308.6705 -219.6189 -204.1955 458061.9032 -148.7937 -149.4814 PRESSURE: 934600 -346.409 -55.4829 193.668 -55.4829 262.278 134.659 193.668 134.659 498.823 GPRESSURE: 934600 -347.793 -206.598 300.31 -74.0493 333.867 183.806 231.516 190.624 529.251 PRESSAVG: 934600 -47.6675 109.079 107.132 109.079 -57.284 5.56146 107.132 5.56146 -61.0515 GPRESSAVG: 934600 -50.5169 115.408 116.488 110.251 -45.5607 10.2546 112.905 4.25843 -71.8177 ENERGY: 934600 2887.1794 12445.0328 6541.8870 262.5217 -121067.7840 1422.7835 0.0000 0.0000 31852.6816 -65655.6980 310.1766 -65433.2747 -65439.8870 309.2615 138.2308 171.7749 457477.0715 -55.3343 -55.9651 PRESSURE: 934650 -379.98 -8.47353 227.545 -8.47353 212.815 -153.05 227.545 -153.05 -13.7651 GPRESSURE: 934650 -374.671 -68.5444 96.7479 46.2437 228.5 -245.262 253.834 -90.8267 74.6367 PRESSAVG: 934650 -46.3964 9.98822 85.9453 9.98822 80.8851 36.0752 85.9453 36.0752 79.4524 GPRESSAVG: 934650 -46.5993 9.05144 79.607 8.37095 74.8598 35.0342 82.4331 42.072 84.9078 ENERGY: 934650 2886.2683 12432.3973 6493.0555 257.5460 -120859.9167 1303.5050 0.0000 0.0000 31825.9266 -65661.2180 309.9161 -65441.4665 -65439.2639 309.8882 -60.3099 -23.8445 458596.6705 37.9803 37.7228 PRESSURE: 934700 -345.38 -44.8581 -180.697 -44.8581 -678.785 -224.976 -180.697 -224.976 -552.214 GPRESSURE: 934700 -433.844 0.639739 -52.4713 86.2888 -531.855 -177.915 -291.03 -118.99 -601.395 PRESSAVG: 934700 -222.258 120.117 -110.726 120.117 -165.293 -13.7268 -110.726 -13.7268 3.70346 GPRESSAVG: 934700 -219.968 123.274 -97.961 123.823 -166.415 -4.43347 -107.533 -16.817 10.3882 ENERGY: 934700 2833.5376 12446.1697 6512.5841 280.3496 -120617.7201 1050.3938 0.0000 0.0000 31821.1941 -65673.4913 309.8700 -65454.2326 -65447.1878 310.2532 -525.4596 -522.3645 459266.5915 -127.9491 -125.3317 PRESSURE: 934750 -310.964 -33.8487 90.4605 -33.8487 182.665 211.525 90.4605 211.525 361.669 GPRESSURE: 934750 -193.184 26.7088 71.5538 -68.3186 163.954 273.646 153.217 178.821 317.308 PRESSAVG: 934750 -235.942 -15.371 53.0363 -15.371 -14.7479 4.15223 53.0363 4.15223 -25.354 GPRESSAVG: 934750 -232.351 -17.9349 50.9102 -14.1479 -22.8046 -6.4641 48.8586 5.09062 -29.8424 ENERGY: 934750 2851.5318 12426.5000 6490.0452 265.1863 -120964.9273 1549.2277 0.0000 0.0000 31783.5895 -65598.8467 309.5038 -65382.3503 -65369.1744 308.9046 77.7901 96.0258 458756.2959 -92.0145 -94.9992 PRESSURE: 934800 -163.431 -102.16 157.112 -102.16 -496.727 273.648 157.112 273.648 -685.666 GPRESSURE: 934800 -212.428 -132.559 188.533 -200.246 -425.123 217.836 102.398 240.582 -617.074 PRESSAVG: 934800 2.35612 13.7448 -19.7792 13.7448 -89.4053 -13.8894 -19.7792 -13.8894 68.4128 GPRESSAVG: 934800 2.35634 0.413526 -13.2603 14.3778 -91.5811 -8.55926 -9.68177 -26.9852 72.1313 ENERGY: 934800 2861.2676 12481.3611 6538.3664 248.9033 -120803.5089 1423.3259 0.0000 0.0000 31603.5128 -65646.7718 307.7503 -65426.2985 -65425.3318 309.5334 -448.6079 -418.2082 459167.7240 -6.2121 -5.6978 PRESSURE: 934850 44.1092 -66.3541 301.342 -66.3541 -53.6469 -67.6737 301.342 -67.6737 33.9966 GPRESSURE: 934850 -36.8172 -118.016 239.642 -218.573 11.3867 -60.7598 161.594 118.767 153.705 PRESSAVG: 934850 -153.601 -77.1376 35.9798 -77.1376 -210.159 -7.28173 35.9798 -7.28173 -86.9331 GPRESSAVG: 934850 -169.792 -60.9296 37.2188 -84.2798 -197.101 -2.36614 14.8857 0.894169 -86.6231 ENERGY: 934850 2920.6486 12416.1329 6483.1759 277.7267 -120947.7558 1447.0785 0.0000 0.0000 31800.4874 -65602.5058 309.6684 -65382.0135 -65384.1415 309.3647 8.1530 42.7580 459607.6530 -150.2309 -151.1719 PRESSURE: 934900 -512.288 -113.428 -82.7008 -113.428 -326.639 -138.982 -82.7008 -138.982 153.805 GPRESSURE: 934900 -460.688 -73.068 72.7774 -61.6388 -385.01 -63.9696 -205.434 -74.1908 191.547 PRESSAVG: 934900 36.0555 -49.6388 4.27149 -49.6388 -152.123 -9.00674 4.27149 -9.00674 -10.0209 GPRESSAVG: 934900 49.7596 -52.7441 -2.49653 -52.2256 -159.368 -1.93158 19.9837 -3.0766 -15.4672 ENERGY: 934900 2895.9256 12465.9258 6530.6824 267.1075 -121087.5546 1469.4642 0.0000 0.0000 31950.5169 -65507.9320 311.1294 -65286.6024 -65290.2125 310.4477 -228.3741 -218.0501 459395.5209 -42.0293 -41.6920 PRESSURE: 934950 -131.095 41.6131 361.348 41.6131 -240.666 37.8575 361.348 37.8575 116.469 GPRESSURE: 934950 -181.228 167.291 256.203 133.15 -95.68 63.4425 335.94 -41.7312 75.7502 PRESSAVG: 934950 -47.8376 -160.493 86.0729 -160.493 -32.836 -60.3578 86.0729 -60.3578 2.10177 GPRESSAVG: 934950 -58.5766 -158.073 83.8045 -156.827 -28.454 -68.0644 83.1509 -66.7832 8.83279 ENERGY: 934950 2885.7246 12384.1545 6530.3789 247.1277 -120885.3663 1386.6125 0.0000 0.0000 31807.1310 -65644.2372 309.7331 -65423.4948 -65423.5156 309.3369 -85.0977 -67.0525 459086.2225 -26.1906 -26.0659 PRESSURE: 935000 -658.626 240.498 -267.01 240.498 -185.078 -206.557 -267.01 -206.557 -293.925 GPRESSURE: 935000 -542.411 131.088 -196.269 218.793 -176.633 -163.314 -342.14 -350.834 -365.196 PRESSAVG: 935000 -42.6467 164.734 -29.5652 164.734 -18.6093 -164.252 -29.5652 -164.252 4.29987 GPRESSAVG: 935000 -39.5988 155.934 -29.7895 170.074 -13.176 -167.09 -29.3081 -158.918 -7.09278 TIMING: 935000 CPU: 5281.39, 0.0290577/step Wall: 5281.39, 0.0290577/step, 0.540796 hours remaining, 81839 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 935000 2959.6814 12404.6492 6520.3881 260.3968 -120739.4724 1245.6430 0.0000 0.0000 31615.7450 -65732.9690 307.8694 -65510.9949 -65517.2458 309.4954 -379.2097 -361.4132 458403.0549 -18.9854 -19.9559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 935000 WRITING COORDINATES TO DCD FILE AT STEP 935000 WRITING COORDINATES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 935050 -261.663 -114.476 -58.6726 -114.476 -52.9354 -311.554 -58.6726 -311.554 -250.865 GPRESSURE: 935050 -217.489 -335.966 -100.224 -18.622 -114.445 -392.075 63.6986 -184.445 -178.617 PRESSAVG: 935050 -23.9743 -19.346 7.9421 -19.346 -83.0152 -136.68 7.9421 -136.68 -41.8973 GPRESSAVG: 935050 -22.8378 -28.0195 6.10071 -16.2598 -89.5646 -137.372 11.1644 -153.22 -34.6211 ENERGY: 935050 2872.9895 12518.8474 6509.1961 284.4439 -120890.2599 1303.2082 0.0000 0.0000 31772.5598 -65629.0149 309.3964 -65406.4506 -65411.6452 308.9009 -188.4877 -170.1839 458103.7041 -49.6289 -49.0078 PRESSURE: 935100 138.343 40.3074 -373.95 40.3074 -243.735 66.5566 -373.95 66.5566 -359.687 GPRESSURE: 935100 209.471 18.9269 -480.989 73.5054 -208.801 -41.1585 -418.462 107.78 -357.217 PRESSAVG: 935100 -45.6952 -191.811 -57.6505 -191.811 -14.977 -40.3992 -57.6505 -40.3992 -33.3323 GPRESSAVG: 935100 -42.0041 -180.17 -62.1189 -199.335 -10.6661 -37.5926 -55.8701 -43.2914 -40.5702 ENERGY: 935100 2877.6618 12414.4496 6583.1874 259.6729 -120789.1307 1322.7364 0.0000 0.0000 31721.9474 -65609.4751 308.9036 -65389.1566 -65387.0238 309.1286 -155.0265 -118.8489 458394.3338 -31.3348 -31.0802 PRESSURE: 935150 175.301 109.878 -258.048 109.878 -240.412 -154.629 -258.048 -154.629 -17.5648 GPRESSURE: 935150 187.763 208.497 -120.079 11.6887 -180.147 -328.718 -289.716 33.3233 -35.8842 PRESSAVG: 935150 -169.185 -1.44049 33.8902 -1.44049 -90.0413 -189.388 33.8902 -189.388 2.45636 GPRESSAVG: 935150 -161.352 -5.84469 38.474 4.73211 -100.357 -186.947 33.5497 -185.993 4.84529 ENERGY: 935150 2865.9307 12521.3192 6572.8313 246.3167 -120735.6586 1204.7994 0.0000 0.0000 31831.3547 -65493.1065 309.9690 -65271.1354 -65272.1185 309.7154 -27.5585 -9.4226 458544.3121 -85.5899 -85.6213 PRESSURE: 935200 293.01 -248.922 -118.085 -248.922 -117.486 54.536 -118.085 54.536 489.042 GPRESSURE: 935200 248.523 -216.896 -14.0606 -302.041 -3.17823 52.7676 -159.603 75.5174 499.272 PRESSAVG: 935200 -121.84 -28.2908 30.7698 -28.2908 -202.013 -37.4767 30.7698 -37.4767 -40.177 GPRESSAVG: 935200 -133.56 -39.2374 28.0745 -28.1634 -197.427 -43.9699 25.1578 -43.8117 -29.2946 ENERGY: 935200 2874.0676 12428.8909 6543.9714 247.2968 -120801.3701 1342.8903 0.0000 0.0000 31785.0081 -65579.2451 309.5177 -65356.9969 -65355.1435 309.4232 221.5219 248.2056 458357.2373 -121.3434 -120.0936 PRESSURE: 935250 -264.815 -109.142 221.536 -109.142 -45.0207 -36.2919 221.536 -36.2919 -256.82 GPRESSURE: 935250 -150.157 -179.133 272.256 -165.303 -11.2216 -70.114 66.0094 20.9842 -302.591 PRESSAVG: 935250 -2.65619 71.0685 -75.8912 71.0685 101.832 76.8267 -75.8912 76.8267 -90.3005 GPRESSAVG: 935250 -2.32309 79.9992 -78.314 67.9924 105.364 68.5477 -66.5174 88.5787 -91.8335 ENERGY: 935250 2937.0521 12351.9197 6517.6790 264.0286 -120940.3510 1312.9621 0.0000 0.0000 31927.8139 -65628.8957 310.9083 -65411.7061 -65393.7091 308.6379 -188.8852 -154.6565 458194.4062 2.9583 3.7358 PRESSURE: 935300 -244.049 302.488 -58.3238 302.488 -330.74 -146.586 -58.3238 -146.586 -199.141 GPRESSURE: 935300 -298.006 224.261 2.38907 183.394 -268.637 -75.9638 -70.706 -168.68 -193.235 PRESSAVG: 935300 -60.6058 -7.18359 -16.1673 -7.18359 -128.617 2.41027 -16.1673 2.41027 -40.1599 GPRESSAVG: 935300 -56.4797 -12.3191 -28.2466 -19.1322 -131.874 1.07958 -21.141 -4.94165 -40.7327 ENERGY: 935300 2912.5835 12542.9608 6555.1156 260.0521 -120937.1731 1275.3915 0.0000 0.0000 31876.0367 -65515.0329 310.4041 -65292.0421 -65295.6605 309.6985 -257.9765 -253.2929 458165.6582 -76.4610 -76.3623 PRESSURE: 935350 -269.421 310.632 128.921 310.632 -252.16 -162.2 128.921 -162.2 -48.1251 GPRESSURE: 935350 -307.758 201.379 25.5876 360.809 -274.519 -106.998 193.343 -174.857 85.0951 PRESSAVG: 935350 -67.7214 73.2145 3.92445 73.2145 -207.491 -122.98 3.92444 -122.98 -64.7597 GPRESSAVG: 935350 -65.1512 67.1111 19.5215 74.6981 -206.138 -117.025 -5.64006 -121.147 -62.427 ENERGY: 935350 2915.1214 12489.8312 6507.4229 289.0618 -120644.9268 1177.9691 0.0000 0.0000 31741.9223 -65523.5983 309.0981 -65300.1653 -65307.0058 309.3716 -189.9022 -165.7271 457847.7829 -113.3240 -111.2388 PRESSURE: 935400 89.7295 67.465 70.6735 67.465 337.092 -85.6212 70.6735 -85.6212 130.821 GPRESSURE: 935400 86.682 36.2321 120.304 151.215 349.468 -67.987 -29.8121 -126.717 205.73 PRESSAVG: 935400 95.9143 94.9221 -25.7622 94.9221 28.6527 53.1576 -25.7622 53.1576 121.535 GPRESSAVG: 935400 99.028 94.5982 -39.1428 100.705 27.757 44.9922 -12.3118 52.5886 117.619 ENERGY: 935400 2935.1152 12579.0821 6489.7267 268.8458 -120928.1290 1473.9956 0.0000 0.0000 31723.3239 -65458.0397 308.9170 -65232.4864 -65246.1901 310.1431 185.8807 213.9602 457554.8673 82.0339 81.4680 PRESSURE: 935450 -272.325 157.55 -85.9792 157.55 121.57 -163.67 -85.9792 -163.67 318.15 GPRESSURE: 935450 -139.771 -33.251 -70.2253 144.233 32.6067 -219.278 -120.073 21.5473 304.421 PRESSAVG: 935450 -29.9875 -76.1573 76.1457 -76.1573 18.3181 23.1511 76.1457 23.1511 7.29133 GPRESSAVG: 935450 -29.1673 -86.3954 79.2773 -66.4897 19.2558 23.6681 74.7731 29.4171 7.44018 ENERGY: 935450 2869.7366 12579.8352 6552.3078 254.9644 -120636.5041 1121.9329 0.0000 0.0000 31776.8161 -65480.9111 309.4379 -65257.1707 -65265.3129 309.9819 55.7984 65.7522 457888.1639 -1.4594 -0.8238 PRESSURE: 935500 -164.899 -20.5127 -5.50744 -20.5127 212.781 143.886 -5.50744 143.886 -513.031 GPRESSURE: 935500 -235.515 -105.592 -12.4821 -10.4509 241.269 150.01 26.7968 49.2842 -421.554 PRESSAVG: 935500 -1.04843 28.4693 46.3374 28.4693 -75.7086 63.882 46.3374 63.882 -82.4332 GPRESSAVG: 935500 -4.57453 26.5211 48.011 15.5043 -75.7848 62.7899 42.9945 63.368 -81.1402 TIMING: 935500 CPU: 5295.83, 0.0288729/step Wall: 5295.83, 0.0288729/step, 0.533347 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: 935500 2896.4405 12446.9759 6567.4784 264.6044 -120747.5502 1227.3981 0.0000 0.0000 31810.1569 -65534.4960 309.7625 -65312.9029 -65313.3002 309.6338 -155.0495 -138.5998 458362.9384 -53.0634 -53.8332 PRESSURE: 935550 -64.8509 -49.0459 -49.6032 -49.0459 185.519 110.934 -49.6032 110.934 593.224 GPRESSURE: 935550 65.1706 -71.2532 -48.9624 83.0191 261.738 123.687 -127.551 163.803 442.281 PRESSAVG: 935550 -180.146 48.9222 -48.5841 48.9222 57.0473 30.3519 -48.5841 30.3519 17.8515 GPRESSAVG: 935550 -179.386 55.4428 -54.679 51.2936 63.6968 33.2306 -49.9212 24.9359 11.9828 ENERGY: 935550 2824.4667 12427.6150 6533.9416 272.9129 -120965.6800 1457.1894 0.0000 0.0000 31857.5482 -65592.0062 310.2240 -65369.8407 -65375.8345 309.9984 237.9637 256.3963 457591.4479 -35.0825 -34.5687 PRESSURE: 935600 -202.437 130.07 333.886 130.07 -571.598 -79.4823 333.886 -79.4823 121.697 GPRESSURE: 935600 -226.998 14.6018 156.618 146.063 -468.838 -112.344 369.821 12.2921 100.007 PRESSAVG: 935600 -19.733 34.6218 31.2293 34.6218 39.466 73.8008 31.2293 73.8008 65.4951 GPRESSAVG: 935600 -18.8508 31.1233 28.4256 47.9123 40.0664 76.8396 29.0281 78.8224 60.157 ENERGY: 935600 2904.2800 12451.8865 6551.3338 252.2468 -120588.6255 1195.5361 0.0000 0.0000 31805.4792 -65427.8631 309.7170 -65207.2734 -65212.0531 309.6970 -217.4459 -198.6098 458784.9733 28.4093 27.1242 PRESSURE: 935650 119.494 279.788 -154.486 279.788 -0.417913 -190.868 -154.486 -190.868 59.5793 GPRESSURE: 935650 172.669 191.774 -106.258 108.272 22.0738 -176.904 -103.162 -137.702 94.8876 PRESSAVG: 935650 -16.8299 52.6177 -81.6102 52.6177 76.3438 -32.2065 -81.6102 -32.2065 -106.158 GPRESSAVG: 935650 -22.4694 47.3814 -93.6991 39.3938 76.4859 -23.9885 -83.4327 -41.333 -100.595 ENERGY: 935650 2905.8278 12457.4918 6553.7782 272.7945 -120732.8637 1419.0614 0.0000 0.0000 31650.0187 -65473.8913 308.2031 -65253.4006 -65254.1378 309.4228 59.5518 96.5435 458399.7562 -15.5479 -15.5261 PRESSURE: 935700 -2.48927 -168.179 -98.1442 -168.179 -508.928 -202.318 -98.1442 -202.318 -178.216 GPRESSURE: 935700 -13.6166 -111.46 -64.9921 -197.257 -428.179 -156.167 -6.57845 -225.209 -158.656 PRESSAVG: 935700 -174.515 -39.3039 -0.460031 -39.3039 -9.72224 35.9606 -0.460031 35.9606 -46.0654 GPRESSAVG: 935700 -161.014 -40.3846 14.2972 -39.8519 -12.8419 25.8215 6.33582 40.6147 -49.9491 ENERGY: 935700 2853.1434 12411.3042 6572.8569 271.8898 -120854.8378 1233.2282 0.0000 0.0000 31803.1769 -65709.2384 309.6946 -65488.6014 -65489.1064 309.4993 -229.8778 -200.1504 458274.8152 -76.7676 -74.6017 PRESSURE: 935750 242.89 127.166 10.3408 127.166 466.783 -138.258 10.3408 -138.258 164.504 GPRESSURE: 935750 279.153 156.745 -158.923 65.4212 468.659 -22.1256 117.403 -140.031 247.554 PRESSAVG: 935750 211.902 29.4877 -102.4 29.4877 -30.8668 8.44449 -102.4 8.44449 11.1484 GPRESSAVG: 935750 203.798 30.9566 -106.21 41.1655 -27.1716 6.29843 -115.298 13.898 12.193 ENERGY: 935750 2856.0423 12462.5610 6497.4534 272.5038 -120870.0511 1294.9854 0.0000 0.0000 31845.2599 -65641.2454 310.1044 -65422.2207 -65416.0931 309.7363 291.3922 331.7886 458229.0094 64.0612 62.9397 PRESSURE: 935800 12.8686 26.3521 -226.813 26.3521 -167.033 202.355 -226.813 202.355 -848.945 GPRESSURE: 935800 11.0934 -33.0014 -173.238 -166.555 -184.049 201.57 -130.378 181.91 -733.44 PRESSAVG: 935800 -27.8873 -94.8207 -43.617 -94.8207 65.036 -105.689 -43.617 -105.689 35.9877 GPRESSAVG: 935800 -25.1848 -93.8784 -58.0384 -103.179 53.0742 -109.459 -36.1858 -108.02 40.8745 ENERGY: 935800 2904.5364 12413.3256 6603.8309 255.5631 -120906.0427 1367.4852 0.0000 0.0000 31831.0816 -65530.2198 309.9663 -65309.4505 -65307.7937 309.9632 -334.3698 -302.1317 458694.7768 24.3788 22.9213 PRESSURE: 935850 -389.854 -90.2912 -100.727 -90.2912 -389.059 104.4 -100.727 104.4 18.7422 GPRESSURE: 935850 -400.827 -116.815 -167.564 -43.0961 -345.494 122.078 -60.8334 97.7083 62.0249 PRESSAVG: 935850 -13.5019 18.1437 -96.1228 18.1437 -187.127 115.599 -96.1228 115.599 -48.6711 GPRESSAVG: 935850 -20.3405 17.0912 -85.3856 28.7044 -185.523 118.427 -88.8682 115.655 -46.3537 ENERGY: 935850 2818.0410 12459.8846 6547.0169 263.8380 -120796.7528 1321.5073 0.0000 0.0000 31837.5364 -65548.9284 310.0292 -65325.2295 -65331.8350 309.6460 -253.3903 -228.0987 458249.2083 -83.1002 -84.0725 PRESSURE: 935900 -53.3538 -110.812 28.307 -110.812 -171.199 254.52 28.307 254.52 -84.2696 GPRESSURE: 935900 83.2603 -192.684 -140.811 -233.049 -156.143 231.951 -117.417 228.791 -169.844 PRESSAVG: 935900 47.0811 -151.46 -106.192 -151.46 -49.7633 15.7157 -106.192 15.7157 11.921 GPRESSAVG: 935900 43.137 -145.469 -106.66 -163.292 -48.0668 15.8852 -104.735 9.49239 9.97677 ENERGY: 935900 2845.3710 12433.6206 6465.8167 255.2900 -120857.6747 1292.9059 0.0000 0.0000 31949.5529 -65615.1176 311.1200 -65389.8237 -65401.8939 310.1124 -102.9406 -80.9089 459281.3415 3.0796 1.6823 PRESSURE: 935950 -175.695 38.8011 57.1227 38.8011 -55.9561 -188.743 57.1227 -188.743 68.0723 GPRESSURE: 935950 -241.645 136.101 184.623 230.377 -3.14594 -145.794 27.6359 -229.096 145.212 PRESSAVG: 935950 -220.698 84.0055 -199.626 84.0055 -86.1115 92.8662 -199.626 92.8662 -105.371 GPRESSAVG: 935950 -219.086 72.9072 -189.267 91.479 -85.3678 103.62 -209.122 96.5417 -100.027 ENERGY: 935950 2849.8700 12389.8070 6571.6493 256.1813 -121043.1456 1487.4105 0.0000 0.0000 31850.1649 -65638.0626 310.1521 -65419.3019 -65406.2141 310.0589 -54.5263 -33.1930 459081.5499 -137.3934 -134.8269 WRITING COORDINATES TO DCD FILE AT STEP 936000 WRITING COORDINATES TO RESTART FILE AT STEP 936000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 936000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 936000 12.0534 -77.9757 123.234 -77.9757 -64.3291 -40.1934 123.234 -40.1934 -262.423 GPRESSURE: 936000 -40.6807 -82.2219 53.7427 64.6309 0.383578 -33.0035 -12.6875 -245.368 -203.109 PRESSAVG: 936000 33.3571 -97.9307 33.2535 -97.9307 -62.4648 -54.7809 33.2535 -54.7809 38.0713 GPRESSAVG: 936000 22.817 -83.3179 25.9591 -99.7557 -61.0911 -66.5831 42.4313 -60.7199 43.6656 TIMING: 936000 CPU: 5310.24, 0.0288289/step Wall: 5310.24, 0.0288289/step, 0.52853 hours remaining, 81840 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 936000 2882.5363 12535.5648 6533.2428 272.8800 -120848.0242 1390.7060 0.0000 0.0000 31636.7655 -65596.3288 308.0741 -65371.7796 -65383.8883 309.6369 -104.8995 -81.1355 459554.6218 2.9879 1.7972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 936000 PRESSURE: 936050 -37.2224 32.0995 170.634 32.0995 -52.0699 141.261 170.634 141.261 395.277 GPRESSURE: 936050 -4.65369 28.2431 29.334 18.9309 -71.0168 99.6129 40.7318 238.909 475.628 PRESSAVG: 936050 -158.261 48.0546 76.8687 48.0546 -137.334 -79.8043 76.8687 -79.8043 -47.3037 GPRESSAVG: 936050 -158.988 46.8008 73.465 35.8149 -141.915 -77.5776 66.975 -81.215 -46.727 ENERGY: 936050 2869.2569 12380.9034 6545.5417 241.7399 -120813.6880 1274.6174 0.0000 0.0000 31811.2734 -65690.3554 309.7734 -65467.4421 -65474.3299 309.2589 101.9948 133.3193 459070.2651 -114.2998 -115.8764 PRESSURE: 936100 169.315 -131.563 139.901 -131.563 53.3564 -118.837 139.901 -118.837 263.618 GPRESSURE: 936100 154.087 -200.696 226.095 -34.952 145.694 52.1956 54.5441 37.3296 257.387 PRESSAVG: 936100 -62.3016 -76.1505 -110.366 -76.1505 -13.3899 -43.7808 -110.366 -43.7808 6.72672 GPRESSAVG: 936100 -60.1952 -77.8908 -118.438 -67.6 -15.9818 -54.7741 -106.262 -27.287 8.14578 ENERGY: 936100 2806.2609 12517.5548 6521.8261 255.3488 -120925.1505 1466.1231 0.0000 0.0000 31632.3150 -65725.7219 308.0307 -65505.2723 -65503.4125 309.9480 162.0965 185.7227 459170.6884 -22.9883 -22.6771 PRESSURE: 936150 -157.09 160.443 -179.485 160.443 253.765 208.941 -179.485 208.941 -404.167 GPRESSURE: 936150 -70.6434 83.9721 -224.685 152.194 276.174 285.502 -107.292 68.5973 -399.301 PRESSAVG: 936150 -177.205 -24.1472 -12.3639 -24.1472 -0.0811424 102.161 -12.3639 102.161 -15.9723 GPRESSAVG: 936150 -172.471 -44.556 -8.87885 -21.6676 -1.11624 114.178 -7.24426 94.3788 -17.6414 ENERGY: 936150 2837.5179 12279.7442 6534.8286 269.8046 -120761.9056 1297.9486 0.0000 0.0000 31942.3743 -65599.6872 311.0501 -65382.3925 -65370.4812 309.5957 -102.4974 -64.5902 459696.0825 -64.4194 -63.7429 PRESSURE: 936200 -230.763 16.7059 126.956 16.7059 -156.809 82.1126 126.956 82.1126 56.5409 GPRESSURE: 936200 -125.837 39.9489 88.2985 68.4984 -172.968 86.1301 78.1642 167.135 6.85679 PRESSAVG: 936200 -0.332753 -73.6476 11.6803 -73.6476 -104.14 4.51843 11.6803 4.51843 45.2832 GPRESSAVG: 936200 4.05808 -59.7525 0.461063 -70.9628 -106.469 -0.16531 10.0374 2.67869 37.2324 ENERGY: 936200 2785.5500 12476.1616 6524.8127 277.4607 -121036.9221 1295.7022 0.0000 0.0000 32061.9590 -65615.2759 312.2146 -65395.7098 -65391.0477 309.9621 -110.3438 -97.3161 458854.0454 -19.7299 -21.7263 PRESSURE: 936250 62.1613 -19.3306 93.7643 -19.3306 -235.494 227.75 93.7643 227.75 457.204 GPRESSURE: 936250 79.5768 -106.37 263.757 43.3692 -137.89 229.87 1.07628 51.1019 390.232 PRESSAVG: 936250 -100.828 -33.4147 -12.4038 -33.4147 -160.519 21.2621 -12.4038 21.2621 98.1981 GPRESSAVG: 936250 -99.9775 -42.2457 3.00215 -37.7709 -159.113 28.0842 -15.9814 5.76644 104.526 ENERGY: 936250 2853.3118 12386.0892 6612.3417 238.4269 -121261.0911 1559.1755 0.0000 0.0000 32015.3984 -65596.3476 311.7612 -65379.2320 -65365.8194 310.2185 94.6238 110.6396 458404.0403 -54.3827 -51.5218 PRESSURE: 936300 210.987 -166.317 287.232 -166.317 177.38 106.028 287.232 106.028 620.763 GPRESSURE: 936300 285.361 -250.882 348.768 -147.431 166.616 48.1532 300.452 338.849 641.126 PRESSAVG: 936300 1.48296 55.0973 -11.128 55.0973 -47.8141 5.50087 -11.128 5.50087 -78.4131 GPRESSAVG: 936300 0.462549 56.2755 -14.6335 65.9403 -47.3116 -0.83288 -6.92882 31.1968 -73.8779 ENERGY: 936300 2842.2079 12463.4532 6575.8045 280.6668 -121124.9605 1595.6972 0.0000 0.0000 31795.3876 -65571.7433 309.6187 -65353.5068 -65345.1192 310.1201 336.3766 364.3676 458876.0300 -41.5814 -40.2423 PRESSURE: 936350 -440.278 63.1201 11.3283 63.1201 -233.626 -76.7453 11.3283 -76.7453 76.3796 GPRESSURE: 936350 -417.262 142.055 -18.955 -59.1698 -124.534 -83.4606 -49.4828 -193.809 -48.5996 PRESSAVG: 936350 -384.742 -4.83373 -104.969 -4.83373 -186.869 112.695 -104.969 112.695 60.2092 GPRESSAVG: 936350 -380.759 -1.78307 -113.983 -21.0536 -186.058 114.533 -99.1609 94.3967 53.1915 ENERGY: 936350 2899.2318 12523.5895 6571.7451 256.2722 -120757.9851 1322.3320 0.0000 0.0000 31660.4135 -65524.4010 308.3044 -65302.9532 -65303.6840 309.7519 -199.1749 -196.7984 459333.8449 -170.4671 -171.2084 LDB: TIME 5328.59 LOAD: AVG 2.65582 MAX 2.77133 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809512 LDB: TIME 5328.59 LOAD: AVG 2.65582 MAX 2.70775 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.809512 PRESSURE: 936400 -781.433 -182.207 -230.069 -182.207 -477.076 -100.436 -230.069 -100.436 -1193.02 GPRESSURE: 936400 -794.582 -67.3815 -121.911 -213.389 -496.038 21.7081 -192.476 -7.28133 -1051.07 PRESSAVG: 936400 -184.04 -103.919 2.6101 -103.919 -155.649 16.4238 2.6101 16.4238 -21.6075 GPRESSAVG: 936400 -188.936 -108.619 -3.0041 -93.3511 -157.719 21.9189 8.63976 10.977 -19.7807 ENERGY: 936400 2933.5389 12545.4293 6633.7873 252.5617 -120605.3504 1039.6723 0.0000 0.0000 31792.6035 -65407.7573 309.5916 -65189.9922 -65176.5064 309.5255 -817.1769 -780.5642 460052.7682 -120.4322 -122.1454 PRESSURE: 936450 174.799 185.802 -111.845 185.802 160.264 -97.0381 -111.845 -97.0381 232.097 GPRESSURE: 936450 164.114 109.904 -144.019 231.791 222.032 -117.654 -211.003 -117.171 252.322 PRESSAVG: 936450 -254.718 -43.3356 -207.723 -43.3356 -184.717 -40.6405 -207.723 -40.6405 19.8042 GPRESSAVG: 936450 -248.011 -39.6625 -205.608 -40.2934 -186.068 -48.4167 -205.421 -33.3938 17.3216 ENERGY: 936450 2842.3146 12499.0483 6562.5980 269.3273 -120848.2873 1386.5057 0.0000 0.0000 31884.3985 -65404.0950 310.4855 -65180.0697 -65190.7317 310.3016 189.0530 212.8228 459180.1564 -139.8770 -138.9193 PRESSURE: 936500 -276.795 149.271 206.889 149.271 -243.201 -11.2071 206.889 -11.2071 -69.9442 GPRESSURE: 936500 -233.209 228.47 354.767 147.049 -288.536 27.7346 198.325 267.251 6.3378 PRESSAVG: 936500 -75.5415 21.2152 38.8693 21.2152 -210.096 38.5485 38.8693 38.5485 24.5193 GPRESSAVG: 936500 -66.1359 24.3145 49.3292 21.2776 -214.493 37.3752 29.1059 53.4488 17.788 TIMING: 936500 CPU: 5324.76, 0.0290288/step Wall: 5324.76, 0.0290288/step, 0.528163 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: 936500 2812.4502 12547.1918 6538.4251 267.6291 -120859.0518 1361.7507 0.0000 0.0000 31995.9498 -65335.6550 311.5718 -65115.8242 -65111.5331 310.6890 -196.6466 -171.8024 459391.7626 -87.0395 -87.6135 PRESSURE: 936550 271.331 268.427 -118.739 268.427 15.1251 51.8994 -118.739 51.8994 -45.4014 GPRESSURE: 936550 145.663 232.927 82.7309 263.63 137.429 -21.2811 -199.033 68.8921 77.349 PRESSAVG: 936550 -61.6685 -8.82096 -66.9413 -8.82096 -51.4869 135.701 -66.9413 135.701 -10.9245 GPRESSAVG: 936550 -71.1576 -4.60893 -70.7506 -12.3174 -50.8116 146.067 -57.8956 126.764 1.91933 ENERGY: 936550 2803.4343 12613.1454 6575.3752 262.8723 -120944.8498 1587.1153 0.0000 0.0000 31804.5374 -65298.3700 309.7078 -65077.1561 -65074.6175 310.9536 80.3517 120.1470 460278.8995 -41.3600 -40.0166 PRESSURE: 936600 -613.927 81.7124 -174.776 81.7124 -15.3185 -140.918 -174.776 -140.918 444.738 GPRESSURE: 936600 -546.634 59.6158 -36.6452 133.063 -9.14142 -24.4231 -289.988 -157.935 429.854 PRESSAVG: 936600 -122.034 -173.102 -93.6104 -173.102 -23.4984 67.7199 -93.6104 67.7199 104.775 GPRESSAVG: 936600 -123.17 -169.672 -88.0636 -175.122 -27.4627 67.5948 -104.475 66.6426 107.926 ENERGY: 936600 2915.2398 12582.7025 6552.0311 263.3858 -121138.7499 1603.4002 0.0000 0.0000 31753.3254 -65468.6652 309.2091 -65251.4745 -65231.9773 310.9244 -61.5023 -41.9739 460001.2225 -13.5860 -14.2355 PRESSURE: 936650 35.526 168.697 168.156 168.697 -478.094 175.992 168.156 175.992 -122.55 GPRESSURE: 936650 40.7922 241.725 267.048 129.783 -465.044 94.3436 138.788 188.46 -106.813 PRESSAVG: 936650 -103.52 -47.4968 -37.2004 -47.4968 -119.529 -25.7332 -37.2004 -25.7332 -72.7751 GPRESSAVG: 936650 -94.5929 -52.8789 -39.625 -39.4543 -119.397 -23.0714 -26.6569 -16.3896 -81.1906 ENERGY: 936650 2873.7815 12511.3832 6541.5521 247.8764 -120833.9085 1364.2801 0.0000 0.0000 31814.1069 -65480.9282 309.8010 -65259.9186 -65255.4214 310.1980 -188.3729 -177.0214 459955.0712 -98.6081 -98.3934 PRESSURE: 936700 166.626 -373.907 0.0302006 -373.907 -177.229 -18.9069 0.0302006 -18.9069 229.127 GPRESSURE: 936700 181.91 -400.242 -45.145 -300.396 -16.001 -39.8099 -6.38681 26.074 145.124 PRESSAVG: 936700 -75.4425 -43.2183 14.7778 -43.2183 -118.695 40.7325 14.7778 40.7325 105.711 GPRESSAVG: 936700 -80.6045 -52.6116 6.89412 -43.6173 -117.297 40.3081 15.9965 55.0921 116.36 ENERGY: 936700 2862.3839 12504.3361 6512.7097 258.3617 -120896.0631 1509.1940 0.0000 0.0000 31816.1850 -65432.8928 309.8212 -65210.2119 -65215.1192 310.8335 72.8413 103.6776 459864.2944 -29.4755 -27.1804 PRESSURE: 936750 163.934 -304.266 7.90376 -304.266 -428.106 110.648 7.90376 110.648 -412.984 GPRESSURE: 936750 197.733 -187.901 134.389 -299.507 -483.916 106.873 86.4529 -99.2481 -342.736 PRESSAVG: 936750 -38.1575 -203.572 -94.6866 -203.572 -152.464 38.5514 -94.6866 38.5514 -127.392 GPRESSAVG: 936750 -45.2559 -208.184 -91.3196 -204.623 -150.471 45.3467 -98.7676 32.0122 -121.492 ENERGY: 936750 2856.5379 12458.7204 6537.4060 259.0880 -120861.5866 1442.1710 0.0000 0.0000 31819.5712 -65488.0921 309.8542 -65264.9155 -65269.8513 309.6018 -225.7187 -209.6399 460454.6819 -106.0043 -105.7396 PRESSURE: 936800 -349.32 69.7043 -168.783 69.7043 -81.9307 -266.737 -168.783 -266.737 -419 GPRESSURE: 936800 -221.944 92.9006 -108.851 -68.2265 -224.733 -293.456 -268.828 -184.233 -328.732 PRESSAVG: 936800 -65.0481 -17.6456 -17.6148 -17.6456 -81.9528 18.8505 -17.6148 18.8505 6.63256 GPRESSAVG: 936800 -68.8153 -17.344 -11.9158 -29.6556 -85.3773 12.7249 -15.5427 8.21044 4.60334 ENERGY: 936800 2862.7358 12480.3977 6567.0301 262.7158 -120877.9190 1442.0553 0.0000 0.0000 31863.8706 -65399.1136 310.2856 -65178.2160 -65175.3682 310.3646 -283.4168 -258.4696 460285.8385 -46.7895 -49.8631 PRESSURE: 936850 13.0413 -292.786 -47.1853 -292.786 -505.313 -76.2318 -47.1853 -76.2318 -29.2959 GPRESSURE: 936850 -65.7967 -170.589 -46.0237 -188.639 -483.096 -171.66 -106.908 -34.1134 94.77 PRESSAVG: 936850 -175.004 -207.35 73.9076 -207.35 -243.205 -71.1622 73.9076 -71.1622 -40.8987 GPRESSAVG: 936850 -173.384 -203.84 67.6838 -197.156 -244.682 -67.8808 75.6441 -56.8494 -37.9203 ENERGY: 936850 2864.9493 12436.9266 6604.4011 261.2872 -120620.0517 1116.1016 0.0000 0.0000 31945.9427 -65390.4431 311.0848 -65164.0806 -65181.1621 310.6567 -173.8559 -151.3744 460056.7300 -153.0359 -151.9956 PRESSURE: 936900 -256.649 -24.5243 99.748 -24.5243 84.9412 200.983 99.748 200.983 71.5712 GPRESSURE: 936900 -265.692 20.2594 153.855 26.6651 96.1145 141.724 142.529 131.668 89.8711 PRESSAVG: 936900 74.4452 -136.369 38.066 -136.369 -56.4375 -44.4304 38.066 -44.4304 126.848 GPRESSAVG: 936900 68.2245 -123.239 43.8074 -139.795 -41.232 -38.4246 36.0363 -52.3715 116.853 ENERGY: 936900 2876.2170 12498.3950 6558.7690 248.8401 -120873.2072 1465.8248 0.0000 0.0000 31725.2984 -65499.8628 308.9362 -65273.7950 -65289.3651 310.8472 -33.3787 -26.5687 459379.2412 48.2852 47.9486 PRESSURE: 936950 -623.746 163.343 -97.4172 163.343 -221.088 43.6109 -97.4172 43.6109 -280.064 GPRESSURE: 936950 -547.951 -7.25143 -184.486 118.365 -263.563 111.421 -64.3033 15.1271 -206.071 PRESSAVG: 936950 -250.803 -117.472 -85.4781 -117.472 -98.0628 -111.872 -85.4781 -111.872 -111.491 GPRESSAVG: 936950 -248.687 -112.829 -95.4225 -119.404 -106.58 -116.48 -75.8567 -118.513 -111.797 ENERGY: 936950 2867.8080 12505.1308 6545.0251 255.3816 -120400.4836 1048.4136 0.0000 0.0000 31817.3763 -65361.3481 309.8328 -65139.5668 -65141.6566 310.1669 -374.9658 -339.1949 460706.0671 -153.4522 -155.6879 WRITING COORDINATES TO DCD FILE AT STEP 937000 WRITING COORDINATES TO RESTART FILE AT STEP 937000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 937000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 937000 -21.9606 99.7167 -129.698 99.7167 -79.9985 -3.82218 -129.698 -3.82218 99.0242 GPRESSURE: 937000 -7.4333 53.2209 -95.5963 255.641 -8.7205 25.9404 -153.75 164.206 23.025 PRESSAVG: 937000 -75.963 -111.037 -79.2488 -111.037 -296.576 31.0147 -79.2488 31.0147 -49.5767 GPRESSAVG: 937000 -79.9676 -122.468 -74.0902 -110.468 -284.734 28.3913 -74.8624 47.1001 -49.2444 TIMING: 937000 CPU: 5339.17, 0.0288213/step Wall: 5339.17, 0.0288213/step, 0.520385 hours remaining, 81850 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 937000 2834.6053 12386.2316 6579.4219 265.5400 -120720.0084 1256.6764 0.0000 0.0000 31964.1972 -65433.3361 311.2626 -65209.4103 -65219.0701 310.6676 -0.9783 2.2904 460066.3933 -140.7054 -137.9821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 937000 PRESSURE: 937050 -136.137 17.8329 180.11 17.8329 -76.1594 169.338 180.11 169.338 -186.989 GPRESSURE: 937050 0.511601 49.6327 153.144 52.8413 -123.134 99.786 207.669 147.747 -162.52 PRESSAVG: 937050 -193.279 -57.3334 -104.785 -57.3334 -46.9112 52.3318 -104.785 52.3318 6.82683 GPRESSAVG: 937050 -181.961 -62.8409 -107.282 -49.4952 -49.9679 51.1854 -99.4694 39.1031 5.8845 ENERGY: 937050 2971.1368 12405.5502 6517.8236 245.8709 -121116.6298 1624.9072 0.0000 0.0000 31831.7401 -65519.6010 309.9727 -65296.5580 -65302.9752 310.5506 -133.0949 -95.0473 459479.8261 -77.7878 -75.3481 PRESSURE: 937100 126.505 -245.186 -111.837 -245.186 -123.146 22.81 -111.837 22.81 -183.674 GPRESSURE: 937100 66.7277 -77.7123 -200.216 -334.911 -29.9911 -55.9086 -130.986 61.6244 -133.62 PRESSAVG: 937100 99.4043 -5.35149 -118.973 -5.35149 -64.393 16.8299 -118.973 16.8299 42.3041 GPRESSAVG: 937100 93.3082 4.2444 -117.044 -15.8739 -58.9409 13.2727 -125.609 16.2426 47.4174 ENERGY: 937100 2841.9178 12404.5592 6541.6184 268.7522 -121006.6509 1452.5695 0.0000 0.0000 31971.8347 -65525.3992 311.3369 -65307.9126 -65294.3897 310.7595 -60.1049 -32.2945 459415.3275 25.7718 27.2616 PRESSURE: 937150 127.329 25.4532 45.1897 25.4532 -717.642 117.588 45.1897 117.588 262.45 GPRESSURE: 937150 98.3895 115.466 75.1242 79.8498 -648.901 93.6492 88.0972 143.923 260.757 PRESSAVG: 937150 56.1423 4.36734 31.0469 4.36734 -173.128 36.9685 31.0469 36.9685 48.0827 GPRESSAVG: 937150 56.0294 2.64197 18.846 2.76257 -163.527 37.4888 30.2886 46.9812 40.7621 ENERGY: 937150 2901.2504 12530.7014 6557.0842 264.1714 -120863.4797 1332.4816 0.0000 0.0000 31845.3023 -65432.4884 310.1048 -65212.1127 -65208.2028 310.6477 -109.2878 -96.5850 459618.4319 -22.9677 -22.2452 PRESSURE: 937200 -89.1342 -207.787 -115.018 -207.787 -335.006 -62.5101 -115.018 -62.5101 59.4078 GPRESSURE: 937200 -13.7453 -256.29 -118.553 -171.182 -319.547 -17.4712 -94.4514 87.3891 46.9458 PRESSAVG: 937200 -201.862 -69.1135 51.7363 -69.1135 -210.39 -15.9976 51.7363 -15.9976 -51.2083 GPRESSAVG: 937200 -202.064 -67.1499 63.593 -69.4165 -213.84 -3.38512 47.6236 -24.5717 -45.6056 ENERGY: 937200 2859.2380 12428.9785 6527.6515 245.8272 -120807.0595 1438.5110 0.0000 0.0000 31967.4994 -65339.3539 311.2947 -65121.4789 -65107.8293 311.2641 -121.5776 -95.4489 459945.5175 -154.4867 -153.8364 PRESSURE: 937250 44.4638 34.8467 -135.284 34.8467 -187.441 -107.363 -135.284 -107.363 -175.3 GPRESSURE: 937250 22.178 74.0085 -249.803 -0.142774 -140.471 -128.439 -179.929 -51.5534 -146.531 PRESSAVG: 937250 7.33474 -93.9697 -8.40468 -93.9697 -163.944 -117.838 -8.40468 -117.838 21.3971 GPRESSAVG: 937250 2.94694 -96.2569 -12.6671 -91.7863 -149.946 -129.098 -7.86265 -112.642 17.6782 ENERGY: 937250 2877.9891 12567.5940 6586.8831 273.3247 -120825.3737 1398.4476 0.0000 0.0000 31800.5555 -65320.5798 309.6690 -65098.4669 -65098.3517 310.6192 -106.0923 -88.2746 459579.7599 -45.0706 -43.1069 PRESSURE: 937300 138.938 106.51 125.7 106.51 -59.7186 32.731 125.7 32.731 510.347 GPRESSURE: 937300 171.501 49.7016 -134.111 192.171 41.9442 10.2134 212.319 -8.45399 485.292 PRESSAVG: 937300 8.31728 -73.7609 -136.852 -73.7609 -50.2715 9.28204 -136.852 9.28204 13.6202 GPRESSAVG: 937300 13.4985 -72.1706 -142.151 -61.7744 -52.1682 23.655 -127.73 -11.2188 15.4412 ENERGY: 937300 2870.0576 12444.0525 6625.1277 298.1500 -121122.2935 1575.3896 0.0000 0.0000 31970.3334 -65339.1827 311.3223 -65118.0580 -65111.3186 310.8877 196.5222 232.9122 459627.9255 -9.4447 -7.7428 PRESSURE: 937350 -406.943 -307.232 -254.376 -307.232 22.8144 -108.892 -254.376 -108.892 -193.205 GPRESSURE: 937350 -277.997 -429.205 -204.075 -129.244 -54.8693 -66.4848 -30.6697 -74.7945 -198.048 PRESSAVG: 937350 -31.5872 -106.266 51.0308 -106.266 -156.288 -85.1979 51.0308 -85.1979 1.73276 GPRESSAVG: 937350 -27.602 -103.534 57.5211 -106.881 -150.46 -99.7886 51.1945 -60.5986 -6.09797 ENERGY: 937350 2914.3148 12470.7761 6585.8504 253.7082 -121126.1481 1483.1055 0.0000 0.0000 31906.2485 -65512.1447 310.6983 -65288.3050 -65289.9379 310.8674 -192.4444 -176.9712 459868.7031 -62.0473 -61.3868 PRESSURE: 937400 -1.63884 -19.1809 -297.838 -19.1809 23.836 241.814 -297.838 241.814 -312.01 GPRESSURE: 937400 -45.9293 -135.033 -256.58 14.613 10.4484 352.24 -289.34 222.502 -201.166 PRESSAVG: 937400 -366.351 38.6742 -91.4827 38.6742 -175.359 46.4139 -91.4827 46.4139 -60.7513 GPRESSAVG: 937400 -371.565 36.3728 -92.272 31.401 -175.948 47.8876 -94.814 39.6455 -54.4441 ENERGY: 937400 2885.3830 12509.5992 6546.2069 254.8447 -120885.7970 1337.4336 0.0000 0.0000 31832.1151 -65520.2145 309.9764 -65295.2505 -65303.7344 309.7107 -96.6044 -78.8822 460872.0945 -200.8205 -200.6523 PRESSURE: 937450 80.0819 -242.145 86.6619 -242.145 -259.824 -147.883 86.6619 -147.883 -278.929 GPRESSURE: 937450 120.842 -256.154 231.57 -335.448 -186.428 -49.4208 85.4871 -106.344 -247.822 PRESSAVG: 937450 61.7167 -156.065 -33.7058 -156.065 -179.221 60.6049 -33.7058 60.6049 -21.74 GPRESSAVG: 937450 60.2579 -151.434 -28.8724 -154.702 -172.622 62.977 -37.1928 58.4442 -24.8477 ENERGY: 937450 2931.4859 12447.6471 6525.0432 262.7944 -121054.6635 1504.3941 0.0000 0.0000 32057.0458 -65326.2531 312.1667 -65105.4008 -65100.4653 311.1888 -152.8903 -104.4690 459783.1720 -46.4147 -45.7372 PRESSURE: 937500 -360.013 5.2864 356.721 5.2864 18.9239 -216.994 356.721 -216.994 332.113 GPRESSURE: 937500 -293.469 -24.4559 302.35 -63.902 -71.7626 -301.037 364.114 -35.685 405.398 PRESSAVG: 937500 -161.874 -71.9203 78.9128 -71.9203 -103.931 -74.4335 78.9128 -74.4335 -42.6217 GPRESSAVG: 937500 -170.734 -71.3225 79.9426 -70.5369 -106.51 -74.6848 80.2822 -65.6207 -41.7406 TIMING: 937500 CPU: 5353.55, 0.0287617/step Wall: 5353.55, 0.0287617/step, 0.515313 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: 937500 2833.5489 12421.0649 6561.5268 273.1679 -121194.5184 1654.7818 0.0000 0.0000 32150.4744 -65299.9536 313.0765 -65076.9729 -65080.1009 311.2463 -2.9922 13.3889 460128.4984 -102.8089 -106.3281 PRESSURE: 937550 -83.77 -260.896 99.2953 -260.896 -160.382 74.7428 99.2953 74.7428 444.747 GPRESSURE: 937550 -42.5824 -294.994 96.1346 -218.918 -141.272 3.47183 181.714 172.007 489.338 PRESSAVG: 937550 -106.734 98.8031 167.21 98.8031 -121.987 -139.774 167.21 -139.774 -68.7102 GPRESSAVG: 937550 -99.4024 95.3729 165.625 92.199 -123.364 -133.547 161.098 -153.077 -73.0489 ENERGY: 937550 2969.9504 12382.4376 6529.2173 260.2274 -120908.4986 1478.6028 0.0000 0.0000 31934.1708 -65353.8923 310.9702 -65128.2287 -65137.8123 311.4420 66.8650 101.8280 460664.3427 -99.1437 -98.6052 PRESSURE: 937600 -169.402 196.785 -351.851 196.785 -298.498 -154.469 -351.851 -154.469 -352.747 GPRESSURE: 937600 -122.201 152.552 -338.299 59.1373 -234.64 -135.757 -229.902 -158.306 -400.054 PRESSAVG: 937600 -78.6512 8.81389 -57.9521 8.81389 -47.9789 41.2704 -57.9521 41.2704 70.9133 GPRESSAVG: 937600 -82.6511 4.43574 -59.1359 21.1106 -45.4111 37.0318 -64.1755 41.3987 65.6619 ENERGY: 937600 2898.3669 12432.0318 6541.5248 286.8148 -120863.8343 1434.3770 0.0000 0.0000 31791.5715 -65479.1475 309.5816 -65260.0083 -65239.3896 310.6700 -273.5492 -252.2982 460539.8255 -18.5722 -20.8001 PRESSURE: 937650 -339.139 100.213 215.057 100.213 -194.663 53.9262 215.057 53.9262 269.998 GPRESSURE: 937650 -327.233 117.084 193.389 204.548 24.4136 112.084 266.145 -5.93847 88.116 PRESSAVG: 937650 -27.1034 123.703 76.3875 123.703 -169.014 -127.356 76.3875 -127.356 -54.1574 GPRESSAVG: 937650 -27.4131 118.344 72.0989 116.245 -165.222 -120.291 78.9467 -128.547 -54.1467 ENERGY: 937650 2833.3006 12505.3867 6555.8685 281.2082 -120930.7566 1321.3259 0.0000 0.0000 32055.6959 -65377.9708 312.1536 -65154.9088 -65152.3175 310.9610 -87.9349 -71.5678 460091.7761 -83.4250 -82.2605 PRESSURE: 937700 -84.1381 58.2859 178.658 58.2859 -245.572 -170.459 178.658 -170.459 -49.0092 GPRESSURE: 937700 -162.332 -31.7694 94.5506 4.96562 -235.103 -181.176 232.334 -165.234 135.317 PRESSAVG: 937700 -157.298 5.61636 -51.4391 5.61636 -245.436 30.7619 -51.4391 30.7619 24.6334 GPRESSAVG: 937700 -157.497 4.19575 -40.9578 1.71749 -244.889 33.5134 -54.1692 30.6686 27.9984 ENERGY: 937700 2901.4139 12542.4860 6519.2522 266.9491 -120983.1132 1393.7769 0.0000 0.0000 31999.1704 -65360.0649 311.6031 -65134.0902 -65138.2771 310.9754 -126.2396 -87.3726 459755.9735 -126.0336 -124.7957 PRESSURE: 937750 -419.654 -102.36 58.6293 -102.36 -58.0991 -81.1692 58.6293 -81.1692 -279.006 GPRESSURE: 937750 -464.421 -143.654 77.65 25.999 33.7864 -95.1784 -29.8786 -23.4572 -264.38 PRESSAVG: 937750 -259.038 -70.3548 -39.524 -70.3548 -185.864 -2.77557 -39.524 -2.77557 62.3135 GPRESSAVG: 937750 -265.307 -67.7999 -42.3056 -62.3021 -191.255 -0.911271 -23.8528 1.35274 73.8866 ENERGY: 937750 2944.4153 12425.2009 6481.3244 283.6779 -120956.1875 1362.8001 0.0000 0.0000 32106.8037 -65351.9652 312.6512 -65131.3886 -65119.1982 310.6878 -252.2530 -231.6717 459461.9932 -127.5296 -127.5583 PRESSURE: 937800 -15.9806 -87.7096 -20.1428 -87.7096 -217.949 4.74142 -20.1428 4.74142 32.3712 GPRESSURE: 937800 24.7983 -154.585 14.3959 -88.5666 -131.148 106.876 99.1782 91.9824 -10.4553 PRESSAVG: 937800 67.2546 2.04844 123.331 2.04844 -110.722 -15.7674 123.331 -15.7674 -20.9795 GPRESSAVG: 937800 73.7675 2.9705 129.842 3.85773 -107.378 -13.9182 108.375 -17.8495 -30.3181 ENERGY: 937800 2959.3641 12582.4178 6586.3145 275.0026 -121142.8495 1477.3020 0.0000 0.0000 31885.3090 -65377.1396 310.4944 -65151.6863 -65155.9970 310.9131 -67.1862 -38.9351 459637.6507 -21.4822 -21.3096 PRESSURE: 937850 -200.207 -248.062 10.9381 -248.062 343.701 -211.789 10.9381 -211.789 -289.265 GPRESSURE: 937850 -114.461 -145.483 -101.668 -299.428 256.239 -64.7657 23.9082 -127.147 -266.955 PRESSAVG: 937850 24.4141 -12.8028 -70.8292 -12.8028 -87.3867 -165.566 -70.8292 -165.566 80.0047 GPRESSAVG: 937850 26.7903 -15.5354 -82.7274 -6.58236 -83.3845 -157.828 -60.8949 -154.974 75.575 ENERGY: 937850 2940.9507 12556.1180 6526.8477 285.4396 -121237.5566 1554.4555 0.0000 0.0000 32089.3868 -65284.3584 312.4816 -65059.6989 -65059.9604 311.3911 -48.5901 -41.7257 459338.7255 5.6774 6.3269 PRESSURE: 937900 -119.636 -66.0094 -16.7506 -66.0094 -196.322 -127.382 -16.7506 -127.382 261.768 GPRESSURE: 937900 -0.430196 -83.1835 6.15939 -111.369 -232.721 -77.6526 28.7593 -294.149 278.08 PRESSAVG: 937900 -11.9702 -1.75069 70.2562 -1.75069 -103.305 -111.116 70.2562 -111.116 33.8637 GPRESSAVG: 937900 -15.7285 -2.25707 70.7762 2.95961 -102.466 -118.875 63.8239 -119.345 37.9355 ENERGY: 937900 2903.5191 12499.4322 6557.4794 263.0086 -121116.3968 1446.2932 0.0000 0.0000 32086.6570 -65360.0072 312.4551 -65139.4217 -65124.1869 311.3678 -18.0633 14.9764 459350.6037 -27.1371 -26.7528 PRESSURE: 937950 -562.005 216.045 3.60549 216.045 -147.055 -77.7308 3.60549 -77.7308 173.975 GPRESSURE: 937950 -424.331 51.3066 -57.5745 131.929 -265.085 -119.411 47.6163 -223.069 213.3 PRESSAVG: 937950 -111.901 0.734889 58.4986 0.734889 -175.082 -64.6716 58.4986 -64.6716 17.1522 GPRESSAVG: 937950 -111.899 5.88086 56.6733 -1.02076 -173.942 -75.2002 65.5129 -68.0962 13.5071 ENERGY: 937950 2852.2480 12625.4810 6480.2266 278.9991 -120629.1297 1084.2427 0.0000 0.0000 31903.0497 -65404.8825 310.6671 -65178.4934 -65188.0146 311.4257 -178.3616 -158.7055 460215.7654 -89.9436 -90.7781 PRESSURE: 938000 -123.734 -29.0922 -253.407 -29.0922 -31.4644 -159.415 -253.407 -159.415 375.658 GPRESSURE: 938000 -101.37 -64.1553 -144.161 23.3396 -119.885 -108.637 -243.253 -21.4789 496.087 PRESSAVG: 938000 -211.843 -62.8951 -69.3883 -62.8951 -271.457 -117.646 -69.3883 -117.646 63.248 GPRESSAVG: 938000 -213.314 -64.6196 -72.9855 -65.6581 -272.381 -106.648 -78.4214 -111.537 70.4584 TIMING: 938000 CPU: 5367.94, 0.0287785/step Wall: 5367.94, 0.0287785/step, 0.511618 hours remaining, 81827 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 938000 2875.7071 12438.5465 6521.3207 268.6005 -121092.1721 1479.2945 0.0000 0.0000 31958.7972 -65549.9056 311.2100 -65329.1261 -65314.9993 310.5652 73.4865 91.6106 459511.4993 -140.0174 -138.4121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 938000 WRITING COORDINATES TO DCD FILE AT STEP 938000 WRITING COORDINATES TO RESTART FILE AT STEP 938000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 938000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 938050 -655.634 -282.902 197.929 -282.902 -201.245 286.767 197.929 286.767 -222.971 GPRESSURE: 938050 -641.91 -297.868 201.514 -275.774 -146.295 274.403 141.763 23.4726 -224.552 PRESSAVG: 938050 -41.6056 -73.8581 -7.31897 -73.8581 -255.56 26.666 -7.31897 26.666 20.4255 GPRESSAVG: 938050 -51.7215 -74.8435 -0.789189 -55.7885 -253.105 20.1822 -4.75927 21.811 24.662 ENERGY: 938050 2934.2834 12433.7230 6517.1245 266.1862 -120548.1805 1003.3166 0.0000 0.0000 31861.2273 -65532.3194 310.2599 -65312.3140 -65299.2421 310.0604 -359.9497 -337.5861 460035.0449 -92.2468 -93.3881 PRESSURE: 938100 60.2817 88.6014 82.4555 88.6014 -132.207 5.17464 82.4555 5.17464 -210.539 GPRESSURE: 938100 -60.763 50.8286 100.758 34.6186 -35.7081 -48.3912 87.7201 9.14251 -87.6205 PRESSAVG: 938100 -55.1429 -115.629 -20.5634 -115.629 -102.39 -60.2979 -20.5634 -60.2979 40.7944 GPRESSAVG: 938100 -53.404 -101.836 -22.1801 -127.722 -100.5 -60.4869 -21.9843 -57.5265 38.9107 ENERGY: 938100 2954.5352 12464.4633 6544.8780 247.7487 -121066.0756 1504.5411 0.0000 0.0000 31937.5605 -65412.3488 311.0032 -65188.6951 -65193.2134 310.1067 -94.1547 -61.3639 460184.0454 -38.9127 -38.3311 PRESSURE: 938150 -295.912 230.87 117.458 230.87 -371.601 -35.9775 117.458 -35.9775 -684.688 GPRESSURE: 938150 -219.06 319.593 55.3554 132.497 -475.373 -63.2404 252.118 107.077 -598.951 PRESSAVG: 938150 176.818 30.7398 71.4263 30.7398 -61.7548 -3.5795 71.4263 -3.5795 6.56428 GPRESSAVG: 938150 185.073 30.9278 72.5801 25.8726 -63.5081 -8.39954 73.3594 -7.19904 1.30302 ENERGY: 938150 2996.6388 12649.8736 6570.5147 248.4226 -120641.2753 1255.1780 0.0000 0.0000 31612.4978 -65308.1498 307.8378 -65084.6296 -65086.9580 311.5347 -450.7336 -431.1282 460962.7328 40.5426 40.9561 PRESSURE: 938200 -324.559 -116.57 -184.47 -116.57 -369.108 -94.0035 -184.47 -94.0035 -146.206 GPRESSURE: 938200 -531.581 1.65654 -293.263 -172.214 -199.465 -118.79 -79.2385 -140.644 -59.6438 PRESSAVG: 938200 -134.96 -81.5608 -74.0909 -81.5608 -195.964 30.1386 -74.0909 30.1386 -77.3058 GPRESSAVG: 938200 -142.998 -86.1342 -78.9426 -71.482 -197.763 35.364 -67.5072 24.8836 -73.7493 ENERGY: 938200 2939.7399 12458.3814 6581.7141 242.2203 -120942.5082 1366.7171 0.0000 0.0000 31934.5977 -65419.1376 310.9743 -65198.2336 -65189.1398 310.3691 -279.9574 -263.5633 460766.3739 -136.0767 -138.1702 PRESSURE: 938250 -338.699 -331.116 -77.571 -331.116 -281.265 -170.475 -77.571 -170.475 231.636 GPRESSURE: 938250 -296.09 -150.094 27.0798 -381.539 -268.954 -249.524 -68.4324 -99.629 223.065 PRESSAVG: 938250 -148.844 -52.4464 -157.355 -52.4464 -182.833 -167.172 -157.355 -167.172 112.787 GPRESSAVG: 938250 -145.052 -42.0203 -157.159 -54.0342 -174.797 -168.02 -158.631 -165.262 108.764 ENERGY: 938250 2921.8329 12407.6416 6580.9461 266.7656 -120917.8682 1312.9955 0.0000 0.0000 31974.0621 -65453.6243 311.3586 -65227.4178 -65241.0801 310.8216 -129.4428 -113.9930 460800.2452 -72.9638 -70.3617 PRESSURE: 938300 -138.319 224.398 -188.355 224.398 146.716 -23.1692 -188.355 -23.1692 -166.229 GPRESSURE: 938300 24.2572 148.513 -138.681 111.431 97.1903 67.8549 -237.274 7.68701 -217.051 PRESSAVG: 938300 -138.871 -48.569 -104.945 -48.569 63.1682 -18.7719 -104.945 -18.7719 22.5272 GPRESSAVG: 938300 -136.152 -54.8847 -107.797 -59.3434 54.2595 -11.6235 -96.2661 -12.8983 19.5122 ENERGY: 938300 2911.5993 12508.2480 6579.8332 256.7824 -121156.9490 1595.7403 0.0000 0.0000 31909.3837 -65395.3622 310.7288 -65172.3198 -65173.4934 310.9214 -52.6108 -31.8679 460995.5210 -17.7253 -20.7935 PRESSURE: 938350 310.907 144.358 45.8947 144.358 100.004 36.7758 45.8947 36.7758 100.721 GPRESSURE: 938350 233.08 179.396 -41.9317 126.16 197.996 -51.2473 -68.8834 -41.046 144.08 PRESSAVG: 938350 -143.618 120.324 -60.1762 120.324 -10.9505 46.0293 -60.1762 46.0293 14.5411 GPRESSAVG: 938350 -141.973 115.141 -61.7149 124.483 -7.31496 44.6596 -61.4679 34.9799 8.3037 ENERGY: 938350 2852.6237 12532.2590 6545.7654 271.5910 -121109.0151 1649.0885 0.0000 0.0000 31910.4798 -65347.2076 310.7395 -65129.9109 -65112.5405 310.4563 170.5440 191.7187 460916.2716 -46.6756 -46.9949 PRESSURE: 938400 -220.417 317.237 -57.8987 317.237 -476.608 -34.6602 -57.8987 -34.6602 432.026 GPRESSURE: 938400 -175.564 270.913 27.1259 300.272 -313.748 -32.6082 -159.941 19.6649 303.916 PRESSAVG: 938400 -219.578 52.5411 -115.301 52.5411 109.911 51.902 -115.301 51.902 0.54847 GPRESSAVG: 938400 -225.662 44.1193 -103.205 56.0561 111.202 46.7737 -131.238 54.8886 6.40175 ENERGY: 938400 2923.4267 12522.6471 6579.2072 254.7594 -121099.7886 1455.3124 0.0000 0.0000 32043.3522 -65321.0836 312.0334 -65097.7627 -65097.6061 311.0999 -88.3328 -61.7988 460711.6766 -36.3727 -36.0194 PRESSURE: 938450 165.815 -189.001 -166.798 -189.001 9.30795 -98.606 -166.798 -98.606 -205.394 GPRESSURE: 938450 292.267 -47.6336 -243.831 -272.806 -72.6337 -6.73869 -144.956 -82.2604 -190.602 PRESSAVG: 938450 19.5434 12.5072 -104.066 12.5072 -1.28785 -24.9909 -104.066 -24.9909 23.0027 GPRESSAVG: 938450 34.3388 18.5795 -111.167 10.3139 1.12838 -29.4826 -96.3519 -27.5819 12.1047 ENERGY: 938450 2891.7250 12488.1101 6568.1935 262.2544 -120919.2995 1317.6608 0.0000 0.0000 32078.5159 -65312.8397 312.3758 -65094.2944 -65075.5269 311.3068 -10.0903 9.6770 461195.4899 13.7528 15.8573 PRESSURE: 938500 114.538 239.425 -102.295 239.425 -58.3039 90.3514 -102.295 90.3514 -47.5093 GPRESSURE: 938500 -7.90972 359.908 -185.645 246.661 114.003 42.6402 -232.996 118.054 5.2413 PRESSAVG: 938500 -8.68564 51.6207 55.7113 51.6207 -67.5725 42.8273 55.7113 42.8273 -12.9748 GPRESSAVG: 938500 -17.9302 53.0736 59.1846 37.9852 -68.454 31.2916 49.8796 55.4856 -3.79058 TIMING: 938500 CPU: 5382.37, 0.0288671/step Wall: 5382.37, 0.0288671/step, 0.509183 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: 938500 2882.3516 12513.9414 6552.1334 291.1717 -121121.4460 1454.3085 0.0000 0.0000 31922.7931 -65504.7463 310.8594 -65279.3575 -65284.4759 311.7482 2.9083 37.1116 460444.5018 -29.7443 -30.0583 PRESSURE: 938550 77.249 66.7569 179.741 66.7569 -34.7294 84.1649 179.741 84.1649 -175.893 GPRESSURE: 938550 130.365 88.3331 137.406 79.631 -60.9321 176.262 232.742 112.022 -131.208 PRESSAVG: 938550 -69.477 44.1924 59.466 44.1924 -0.935431 -19.7805 59.466 -19.7805 -23.4181 GPRESSAVG: 938550 -75.375 26.7109 62.3787 61.3249 1.02369 -18.9952 71.8215 -27.4549 -23.7048 ENERGY: 938550 2825.6943 12527.0554 6518.4719 270.5154 -121011.6570 1354.8701 0.0000 0.0000 31789.7606 -65725.2892 309.5639 -65505.3116 -65493.1560 310.0857 -44.4580 -20.5917 460543.1617 -31.2768 -32.6854 PRESSURE: 938600 -542.539 152.885 -121.569 152.885 -282.601 -337.873 -121.569 -337.873 -8.58848 GPRESSURE: 938600 -487.136 121.619 -65.2153 313.789 -288.732 -301.436 -121.095 -287.313 -22.5482 PRESSAVG: 938600 -350.041 48.2354 9.27573 48.2354 -149.689 38.2077 9.27573 38.2077 -45.6061 GPRESSAVG: 938600 -349.636 61.77 10.1212 44.5607 -149.947 39.3681 2.60184 42.0331 -49.6343 ENERGY: 938600 2974.1098 12633.5737 6533.8697 255.0606 -120873.8143 1267.4988 0.0000 0.0000 31678.8218 -65530.8798 308.4836 -65307.4032 -65312.9832 309.3883 -277.9096 -266.1387 460239.0155 -181.7784 -183.0724 PRESSURE: 938650 65.9123 27.8481 137.193 27.8481 -2.90481 151.495 137.193 151.495 -66.3811 GPRESSURE: 938650 155.444 -6.1131 109.702 -8.56364 -104.85 -4.94796 260.885 189.355 10.6871 PRESSAVG: 938650 -142.952 37.1625 -135.487 37.1625 -337.981 2.69538 -135.487 2.69538 3.6442 GPRESSAVG: 938650 -129.566 30.4738 -124.33 35.085 -346.609 -3.91658 -137.017 -2.23102 0.223666 ENERGY: 938650 2900.6582 12516.0449 6569.5630 267.2287 -120958.6809 1486.4311 0.0000 0.0000 31811.2706 -65407.4843 309.7734 -65187.8460 -65175.7875 310.5934 -1.1246 20.4268 458957.7861 -159.0961 -158.6505 PRESSURE: 938700 -322.629 -99.297 89.6898 -99.297 9.09583 243.74 89.6898 243.74 -419.043 GPRESSURE: 938700 -398.834 -26.5261 -97.9416 -30.2308 121.704 271.708 122.569 190.84 -364.365 PRESSAVG: 938700 71.5197 -6.88255 -57.7991 -6.88255 58.6862 178.928 -57.7991 178.928 39.2889 GPRESSAVG: 938700 66.2599 -4.4259 -76.1504 -5.44649 60.9366 191.467 -44.4737 164.905 48.2315 ENERGY: 938700 2945.3887 12516.9871 6498.4419 262.3796 -120666.7396 1220.2655 0.0000 0.0000 31804.8743 -65418.4024 309.7111 -65191.0420 -65208.9274 310.3549 -244.1922 -213.8316 459482.1086 56.4983 58.4760 PRESSURE: 938750 215.218 -193.103 1.30178 -193.103 27.7937 -0.197614 1.30178 -0.197614 406.529 GPRESSURE: 938750 312.296 -93.315 38.9773 -195.567 28.155 134.616 10.0535 130.041 326.04 PRESSAVG: 938750 -44.4365 -13.0769 -34.9374 -13.0769 9.23934 -30.9502 -34.9374 -30.9502 -39.7856 GPRESSAVG: 938750 -45.1116 -14.4399 -15.68 -13.9373 15.1002 -35.575 -33.3034 -17.2211 -48.6231 ENERGY: 938750 2847.2862 12445.6696 6531.2908 248.6775 -121193.3157 1542.6635 0.0000 0.0000 32045.3095 -65532.4186 312.0524 -65312.4443 -65305.9099 310.2420 216.5137 222.1638 458810.2066 -24.9943 -26.2115 PRESSURE: 938800 249.013 291.534 127.233 291.534 -373.808 146.962 127.233 146.962 299.788 GPRESSURE: 938800 291.334 386.579 97.8495 128.732 -254.578 112.562 101.641 198.604 212.763 PRESSAVG: 938800 -56.033 2.35938 120.481 2.35938 -210.878 98.8785 120.481 98.8785 35.613 GPRESSAVG: 938800 -57.6616 3.9761 123.115 5.50898 -209.58 101.279 103.304 84.0355 30.9898 ENERGY: 938800 2914.4456 12427.0623 6509.8189 279.1590 -120665.5624 1289.8654 0.0000 0.0000 31853.6854 -65391.5258 310.1864 -65169.1315 -65170.8888 310.6122 58.3310 83.1729 459103.9658 -77.0992 -78.7506 PRESSURE: 938850 331.434 250.661 77.1761 250.661 -537.697 81.9826 77.1761 81.9826 345.479 GPRESSURE: 938850 208.485 190.582 -7.93161 255.21 -541.169 155.524 217.761 148.337 528.326 PRESSAVG: 938850 -68.23 26.1326 -34.1041 26.1326 -322.527 29.8669 -34.1041 29.8669 -58.8035 GPRESSAVG: 938850 -70.3744 24.2054 -29.4561 11.7652 -322.661 24.6421 -17.8486 45.8611 -58.7975 ENERGY: 938850 2929.3490 12450.3067 6546.9807 253.6069 -120904.9423 1394.9156 0.0000 0.0000 31855.3970 -65474.3864 310.2031 -65253.9303 -65247.4839 309.8798 46.4051 65.2141 459243.0020 -149.8536 -150.6110 PRESSURE: 938900 -299.832 154.674 251.694 154.674 35.9925 238.219 251.694 238.219 134.26 GPRESSURE: 938900 -251.381 291.063 318.078 112.485 38.6381 233.124 242.631 269.651 146.788 PRESSAVG: 938900 111.306 -81.8925 -3.07461 -81.8925 -71.2973 8.12347 -3.07461 8.12347 -75.9113 GPRESSAVG: 938900 113.365 -75.0196 -5.89755 -68.6974 -78.0033 9.52103 -5.61651 -3.20279 -69.5364 ENERGY: 938900 2856.3508 12290.8256 6530.5724 264.2417 -120966.4062 1451.0128 0.0000 0.0000 32022.9614 -65550.4414 311.8348 -65330.8231 -65321.8367 310.5520 -43.1932 -21.9852 459527.9822 -11.9675 -11.3914 PRESSURE: 938950 169.676 -80.364 -29.2673 -80.364 13.733 19.7994 -29.2673 19.7994 359.002 GPRESSURE: 938950 155.676 -106.564 48.4149 -192.711 104.627 8.45639 -88.2456 -7.24155 389.099 PRESSAVG: 938950 82.6494 -7.93131 6.58113 -7.93131 -55.7292 66.9521 6.58113 66.9521 -30.763 GPRESSAVG: 938950 81.4766 -13.9765 9.32521 -14.6575 -48.9619 68.1363 2.63222 68.9697 -39.2131 ENERGY: 938950 2897.0417 12319.6627 6532.5995 257.1810 -120811.8251 1391.3983 0.0000 0.0000 31911.6957 -65502.2462 310.7513 -65281.9432 -65279.2505 309.8409 180.8037 216.4672 459080.4574 -1.2809 -2.2328 WRITING COORDINATES TO DCD FILE AT STEP 939000 WRITING COORDINATES TO RESTART FILE AT STEP 939000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 939000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 939000 -55.5735 21.0368 63.4971 21.0368 -369.417 -113.043 63.4971 -113.043 -192.113 GPRESSURE: 939000 -36.1566 -87.1554 117.038 6.54477 -313.485 -93.3425 155.336 -222.95 -185.709 PRESSAVG: 939000 5.54709 16.509 86.3115 16.509 -120.717 56.298 86.3115 56.298 50.0619 GPRESSAVG: 939000 4.95087 19.5512 87.925 15.8489 -122.375 61.5448 86.8275 55.0211 56.0018 TIMING: 939000 CPU: 5396.83, 0.0289152/step Wall: 5396.83, 0.0289152/step, 0.506016 hours remaining, 81846 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 939000 2836.6552 12568.5603 6546.6181 267.8377 -120600.5145 1161.4699 0.0000 0.0000 31594.5172 -65624.8561 307.6627 -65405.0450 -65399.2793 309.4618 -205.7011 -178.4503 459889.6604 -21.7026 -20.4741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 939000 PRESSURE: 939050 -233.615 -175.947 26.7845 -175.947 -361.662 216.205 26.7845 216.205 83.0457 GPRESSURE: 939050 -219.293 -137.425 -4.31829 -148.881 -357.298 215.236 75.5945 67.9757 88.3587 PRESSAVG: 939050 -1.82891 46.3891 73.9134 46.3891 -288.606 76.3973 73.9134 76.3973 -21.1017 GPRESSAVG: 939050 -2.33251 48.2952 66.5936 44.6605 -293.007 70.737 70.7182 80.5586 -16.2893 ENERGY: 939050 2874.8092 12472.6011 6504.4443 256.4808 -120730.5171 1120.5228 0.0000 0.0000 31889.2688 -65612.3900 310.5329 -65391.1969 -65391.0270 308.9240 -170.7435 -162.7440 458808.0818 -103.8454 -103.8762 PRESSURE: 939100 -112.629 146.505 -194.977 146.505 -255.738 137.416 -194.977 137.416 52.7655 GPRESSURE: 939100 -118.145 63.7941 -359.83 211.666 -150.572 123.317 -37.1081 86.0773 53.051 PRESSAVG: 939100 -155.111 -12.8054 20.6185 -12.8054 -58.6465 3.17689 20.6185 3.17689 97.7869 GPRESSAVG: 939100 -157.464 -12.5637 24.3522 -18.0377 -42.5547 -5.23266 22.7927 6.77129 85.0709 ENERGY: 939100 2889.0024 12419.9369 6525.3829 255.5458 -121149.1581 1439.7608 0.0000 0.0000 31892.0183 -65727.5110 310.5597 -65507.8637 -65498.3596 310.1148 -105.2005 -71.8887 458302.0038 -38.6567 -38.3160 PRESSURE: 939150 68.7928 -92.5512 95.1975 -92.5512 -16.2268 -78.5343 95.1975 -78.5343 -157.772 GPRESSURE: 939150 186.33 -175.62 25.5367 -151.006 -52.0499 -29.9759 123.295 90.8043 -122.182 PRESSAVG: 939150 71.4802 -51.1346 -48.735 -51.1346 10.966 55.5072 -48.735 55.5072 7.54891 GPRESSAVG: 939150 72.8219 -58.1915 -55.448 -47.2795 4.83783 58.3025 -44.2529 66.3558 12.0869 ENERGY: 939150 2845.6522 12488.2250 6538.1338 247.6476 -121132.5829 1458.7320 0.0000 0.0000 31925.7086 -65628.4837 310.8878 -65409.2691 -65401.9919 310.2362 -35.0685 4.0329 458617.5011 29.9983 29.9156 PRESSURE: 939200 116.015 -53.2623 29.6642 -53.2623 -28.4884 -220.962 29.6642 -220.962 -288 GPRESSURE: 939200 86.5976 -101.548 7.024 174.36 -9.37049 -184.85 75.3551 -233.575 -250.729 PRESSAVG: 939200 93.2121 18.0795 48.6678 18.0795 -76.411 -112.203 48.6678 -112.203 -35.1889 GPRESSAVG: 939200 86.3329 26.0235 47.2098 9.71704 -75.2702 -102.637 54.2225 -112.022 -29.7918 ENERGY: 939200 2922.9397 12510.6553 6508.2319 279.5399 -120830.3387 1301.4795 0.0000 0.0000 31574.6354 -65732.8570 307.4691 -65506.4538 -65524.9311 309.3889 -66.8244 -57.8341 459640.1675 -6.1293 -6.2430 PRESSURE: 939250 410.365 237.847 34.8682 237.847 -215.682 160.383 34.8682 160.383 388.065 GPRESSURE: 939250 498.473 181.927 17.814 357.974 -178.902 86.2605 101.34 363.103 314.152 PRESSAVG: 939250 -206.3 74.6038 95.2929 74.6038 -94.3595 95.8347 95.2929 95.8347 -61.6738 GPRESSAVG: 939250 -206.058 75.7186 91.2057 84.203 -94.8328 94.4041 99.5454 82.4173 -66.783 ENERGY: 939250 2951.5898 12505.6102 6521.9184 271.5817 -121167.5276 1657.9822 0.0000 0.0000 31662.7904 -65596.0548 308.3275 -65378.4005 -65367.2884 309.3369 194.2492 211.2410 460284.0009 -120.7778 -122.5579 PRESSURE: 939300 -563.034 -53.2857 208.557 -53.2857 -159.521 98.9869 208.557 98.9869 -7.62869 GPRESSURE: 939300 -424.712 -136.279 257.748 102.887 -213.987 178.956 204.508 156.94 -7.41526 PRESSAVG: 939300 -98.7534 86.0029 63.6802 86.0029 -68.9509 -41.8316 63.6802 -41.8316 -32.9367 GPRESSAVG: 939300 -95.4973 84.6238 73.1995 80.5396 -62.3851 -39.4761 66.4194 -43.6898 -28.9411 ENERGY: 939300 2865.1187 12459.9845 6512.7446 267.2005 -120895.4391 1367.2572 0.0000 0.0000 31811.3677 -65611.7660 309.7743 -65387.3510 -65398.3332 310.1479 -243.3946 -215.3717 460525.1577 -66.8804 -62.2745 PRESSURE: 939350 -56.3563 -59.9014 -53.1246 -59.9014 97.0597 30.3385 -53.1246 30.3385 -212.658 GPRESSURE: 939350 106.892 17.5479 -26.3751 -62.2958 56.1437 32.8408 -247.667 14.0364 -260.171 PRESSAVG: 939350 -166.421 22.6958 -74.6619 22.6958 -167.541 41.5281 -74.6619 41.5281 -3.69927 GPRESSAVG: 939350 -159.271 32.5388 -71.2217 22.0526 -167.832 48.6475 -81.3387 46.0621 -1.11605 ENERGY: 939350 2873.5860 12539.7024 6555.9233 268.2214 -120961.5569 1440.2840 0.0000 0.0000 31667.1962 -65616.6436 308.3704 -65395.3371 -65394.3544 309.6753 -57.3184 -32.3784 460196.3624 -112.5536 -109.4064 PRESSURE: 939400 -304.703 133.058 103.014 133.058 25.1393 61.6085 103.014 61.6085 -275.651 GPRESSURE: 939400 -264.915 42.1971 194.554 174.129 28.9671 176.316 340.507 -75.4028 -221.086 PRESSAVG: 939400 179.651 39.4595 -28.6304 39.4595 84.5224 72.2739 -28.6304 72.2739 102.959 GPRESSAVG: 939400 176.273 28.8258 -35.3674 47.2013 85.7685 66.4463 -26.582 79.127 102.806 ENERGY: 939400 2887.9616 12482.5463 6557.7257 270.7055 -120984.4518 1430.3877 0.0000 0.0000 31829.5414 -65525.5836 309.9513 -65301.1634 -65313.7195 309.6196 -185.0717 -152.3444 459795.0784 122.3776 121.6159 PRESSURE: 939450 -54.7923 154.001 340.219 154.001 291.811 -90.6558 340.219 -90.6558 -323.105 GPRESSURE: 939450 41.5875 311.86 113.06 93.0717 192.719 -215.221 393.962 -70.7692 -302.733 PRESSAVG: 939450 -136.673 89.0425 87.5351 89.0425 -41.8071 61.841 87.5351 61.841 -53.1277 GPRESSAVG: 939450 -136.689 90.9427 86.9875 89.6624 -41.4453 61.4521 98.2345 53.5397 -60.3982 ENERGY: 939450 2945.7360 12433.0122 6564.7556 263.4976 -121040.1320 1469.5668 0.0000 0.0000 31930.7037 -65432.8602 310.9364 -65212.9706 -65209.5311 310.2870 -28.6954 -22.8088 459409.2438 -77.2025 -79.5107 PRESSURE: 939500 25.2052 42.5985 -154.072 42.5985 130.478 57.6397 -154.072 57.6397 226.114 GPRESSURE: 939500 108.911 -100.089 -228.662 139.931 119.336 182.401 -182.909 -94.761 192.191 PRESSAVG: 939500 152.736 -66.6282 32.1841 -66.6282 68.4213 85.1977 32.1841 85.1977 158.8 GPRESSAVG: 939500 151.578 -63.888 21.6481 -79.4884 70.4949 74.7448 30.9666 89.5411 163.641 TIMING: 939500 CPU: 5411.33, 0.0290037/step Wall: 5411.33, 0.0290037/step, 0.503537 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: 939500 2957.4126 12518.9889 6557.1286 251.4334 -121199.8346 1609.3536 0.0000 0.0000 31841.8001 -65463.7173 310.0707 -65242.7991 -65240.7242 310.0877 127.2655 140.1462 459511.9015 126.6524 128.5713 PRESSURE: 939550 -43.3477 -50.2203 -119.606 -50.2203 -497.268 -261.461 -119.606 -261.461 -32.2552 GPRESSURE: 939550 -63.5867 -61.6625 -7.86903 64.5231 -429.86 -287.444 -49.7782 -239.334 -7.58663 PRESSAVG: 939550 56.2701 78.5458 -89.2985 78.5458 -215.295 -5.23714 -89.2985 -5.23714 -22.954 GPRESSAVG: 939550 53.2983 77.8975 -84.1806 94.9589 -213.423 8.71258 -84.4959 -9.33799 -23.2159 ENERGY: 939550 2984.4675 12438.1130 6528.4274 279.7313 -120966.6255 1296.7888 0.0000 0.0000 31817.9375 -65621.1600 309.8383 -65400.1592 -65400.7204 310.2592 -190.9570 -167.0112 459887.2093 -60.6596 -61.1137 PRESSURE: 939600 76.197 -84.268 -208.496 -84.268 -412.055 233.739 -208.496 233.739 -8.2114 GPRESSURE: 939600 100.563 88.7706 -204.4 -114.164 -333.116 157.04 -264.565 216.419 22.4588 PRESSAVG: 939600 -248.169 -17.812 -46.2445 -17.812 -84.4672 -16.4606 -46.2445 -16.4606 85.6472 GPRESSAVG: 939600 -249.863 -8.12336 -44.6812 -23.2737 -72.6977 -28.2389 -58.6587 -6.54258 75.5162 ENERGY: 939600 2860.5199 12415.3783 6501.0470 271.2148 -120724.5714 1204.4714 0.0000 0.0000 31912.3817 -65559.5583 310.7580 -65340.1360 -65335.6553 310.4206 -114.6898 -70.0316 459585.7130 -82.3296 -82.3483 PRESSURE: 939650 -221.897 -1.04131 -169.465 -1.04131 -661.282 41.179 -169.465 41.179 5.05583 GPRESSURE: 939650 -190.294 -46.2496 -250.517 -58.5552 -641.124 118.389 -166.941 92.6467 -5.37355 PRESSAVG: 939650 -218.54 88.4715 33.8632 88.4715 -319.69 3.97049 33.8632 3.97049 -10.9357 GPRESSAVG: 939650 -212.356 83.86 30.3081 84.7733 -327.57 -2.76732 32.3781 2.95005 -6.33901 ENERGY: 939650 2855.2804 12508.0257 6530.6006 251.6989 -120839.5887 1306.4049 0.0000 0.0000 31824.4931 -65563.0850 309.9022 -65344.4907 -65338.3299 309.6455 -292.7076 -278.9305 459857.3699 -183.0552 -182.0884 PRESSURE: 939700 195.588 78.4897 16.6022 78.4897 92.4435 -259.494 16.6022 -259.494 480.821 GPRESSURE: 939700 181.955 112.731 -40.8573 50.3662 118.053 -272.727 51.0784 -276.463 581.167 PRESSAVG: 939700 -150.676 98.5524 61.8093 98.5524 -184.781 -16.5769 61.8093 -16.5769 -25.5913 GPRESSAVG: 939700 -157.28 89.8727 54.617 98.5154 -182.962 -11.5617 69.08 -21.8351 -18.867 ENERGY: 939700 2919.2274 12303.4469 6538.6572 257.9485 -120920.5004 1358.0962 0.0000 0.0000 31945.4961 -65597.6281 311.0805 -65373.6908 -65383.9342 310.6020 256.2841 293.7251 459776.7007 -120.3495 -119.7031 PRESSURE: 939750 -304.798 -203.929 39.8797 -203.929 466.858 110.465 39.8797 110.465 20.9991 GPRESSURE: 939750 -287.406 -43.0803 -141.148 -314.444 562.38 57.4752 17.9937 149.621 -52.1635 PRESSAVG: 939750 -143.521 7.95841 -20.4682 7.95841 -39.0347 -68.1288 -20.4682 -68.1288 -87.2169 GPRESSAVG: 939750 -146.906 12.8512 -29.711 2.71985 -37.0602 -64.7836 -22.0481 -69.6212 -82.7938 ENERGY: 939750 2840.0658 12427.0885 6534.8376 251.6740 -121042.0794 1487.2764 0.0000 0.0000 31710.8638 -65790.2732 308.7956 -65567.5936 -65573.6783 309.3257 61.0196 74.2703 459325.7272 -89.9240 -88.9201 PRESSURE: 939800 612.735 -160.464 274.631 -160.464 -74.6089 133.691 274.631 133.691 90.4703 GPRESSURE: 939800 553.91 -62.7835 224.239 -43.4989 -47.1592 144.082 267.366 173.478 130.322 PRESSAVG: 939800 -12.622 13.0288 173.503 13.0288 -28.0031 -34.7686 173.503 -34.7686 60.4737 GPRESSAVG: 939800 -8.82467 19.833 184.723 7.81659 -20.7006 -39.56 164.732 -23.6231 44.4464 ENERGY: 939800 2825.0991 12479.6009 6545.4546 250.7938 -120917.5153 1522.2480 0.0000 0.0000 31533.2912 -65761.0277 307.0665 -65541.6598 -65540.0179 308.4521 209.5321 212.3577 459828.6116 6.6162 4.9737 PRESSURE: 939850 109.426 51.2777 63.4429 51.2777 -9.31608 118.525 63.4429 118.525 -85.1626 GPRESSURE: 939850 349.16 95.3841 101.599 82.4809 -256.485 95.3195 42.9039 237.746 49.3556 PRESSAVG: 939850 76.7992 207.327 -15.2995 207.327 -169.852 33.4946 -15.2995 33.4946 -36.0639 GPRESSAVG: 939850 81.2591 205.019 -17.6502 211.329 -187.619 33.1661 -12.5735 11.8509 -28.8926 ENERGY: 939850 2864.9011 12375.9650 6518.4241 280.1799 -121001.2477 1443.5912 0.0000 0.0000 31711.3156 -65806.8707 308.8000 -65585.0901 -65594.1952 308.5730 4.9823 47.3432 459777.5965 -43.0387 -45.0842 PRESSURE: 939900 441.899 104.208 194.093 104.208 -334.06 -193.726 194.093 -193.726 -179.749 GPRESSURE: 939900 350.635 -9.2787 102.321 91.8239 -245.757 -101.499 239.085 -297.637 -51.0614 PRESSAVG: 939900 31.0134 -11.3697 -14.0567 -11.3697 7.52036 -16.3089 -14.0567 -16.3089 -111.6 GPRESSAVG: 939900 25.7007 -21.5407 -11.6719 -8.79811 10.7933 -12.7215 -10.5956 -9.94825 -113.8 ENERGY: 939900 2885.7969 12414.0859 6550.2331 261.0796 -120988.6485 1495.2769 0.0000 0.0000 31922.5381 -65459.6381 310.8569 -65239.6637 -65243.5130 310.4208 -23.9702 17.9388 459572.6715 -24.3553 -25.7688 PRESSURE: 939950 359.541 -64.4535 -5.3112 -64.4535 107.628 88.4247 -5.3112 88.4247 649.9 GPRESSURE: 939950 343.582 -37.331 -27.9776 -43.1508 213.869 -57.5535 -108.151 51.4886 613.219 PRESSAVG: 939950 144.168 64.3716 -10.6795 64.3716 -80.7991 -69.8508 -10.6795 -69.8508 137.185 GPRESSAVG: 939950 135.756 72.2684 -4.2744 69.1216 -67.5318 -63.3882 -20.9175 -78.4007 140.039 ENERGY: 939950 2840.2438 12487.0374 6603.3884 263.1301 -121064.8593 1576.9903 0.0000 0.0000 31780.5684 -65513.5010 309.4744 -65292.1155 -65293.9759 310.6580 372.3564 390.2235 459490.7733 66.8510 69.4212 PRESSURE: 940000 134.812 -181.997 -384.247 -181.997 373.099 -194.451 -384.247 -194.451 396.619 GPRESSURE: 940000 241.239 -166.018 -314.195 -94.3317 337.617 7.47533 -338.216 20.4198 401.961 PRESSAVG: 940000 106.404 -148.056 -110.971 -148.056 -128.481 -32.9064 -110.971 -32.9064 -47.9226 GPRESSAVG: 940000 114.584 -148.007 -107.326 -156.277 -137.278 -35.7788 -105.502 -20.8095 -42.3034 TIMING: 940000 CPU: 5425.86, 0.0290574/step Wall: 5425.86, 0.0290574/step, 0.500433 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: 940000 2781.0053 12413.4468 6546.4284 243.1931 -120831.4826 1459.4669 0.0000 0.0000 31890.6429 -65497.2991 310.5463 -65278.7391 -65269.3576 310.3086 301.5099 326.9392 460208.0448 -23.3332 -21.6659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 940000 WRITING COORDINATES TO DCD FILE AT STEP 940000 WRITING COORDINATES TO RESTART FILE AT STEP 940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 940050 172.098 -74.6092 83.8607 -74.6092 -18.6213 -368.846 83.8607 -368.846 311.911 GPRESSURE: 940050 140.8 -1.09623 59.098 -50.3132 31.1861 -278.354 80.4414 -399.436 333.164 PRESSAVG: 940050 46.5252 -125.45 4.40053 -125.45 -139.431 -124.35 4.40053 -124.35 -83.348 GPRESSAVG: 940050 46.8933 -130.005 6.77745 -116.949 -136.579 -113.411 14.6998 -127.327 -84.8029 ENERGY: 940050 2883.3428 12386.8187 6561.2972 261.7986 -120968.3501 1623.3147 0.0000 0.0000 31866.6439 -65385.1341 310.3126 -65165.3552 -65162.0742 309.9003 155.1293 168.3834 460033.9876 -58.7511 -58.1630 PRESSURE: 940100 564.145 216.696 -16.5249 216.696 34.3076 158.941 -16.5249 158.941 611.7 GPRESSURE: 940100 565.323 194.193 -9.12763 129.399 127.841 87.6813 49.29 -15.2414 598.054 PRESSAVG: 940100 104.969 -80.9189 -76.3401 -80.9189 174.183 5.75672 -76.3401 5.75672 168.57 GPRESSAVG: 940100 118.728 -70.4977 -81.5672 -104.178 174.984 3.17933 -81.5314 -2.09228 162.56 ENERGY: 940100 2803.6300 12569.0610 6554.5343 271.7692 -121198.3901 1768.3575 0.0000 0.0000 31859.0970 -65371.9411 310.2391 -65145.4427 -65162.3916 310.7221 403.3839 430.4059 459639.4515 149.2407 152.0905 PRESSURE: 940150 262.509 51.6485 67.0387 51.6485 -20.2508 -330.507 67.0387 -330.507 40.4974 GPRESSURE: 940150 173 79.4816 5.44159 -36.7217 -29.8545 -276.239 41.992 -302.171 213.922 PRESSAVG: 940150 48.8274 -14.427 1.4099 -14.427 38.8593 25.083 1.4099 25.083 -27.9882 GPRESSAVG: 940150 41.6481 -16.4094 -2.76009 -12.5379 40.5801 17.161 14.2824 27.6353 -16.3846 ENERGY: 940150 2910.3926 12541.3933 6551.6981 255.5129 -120912.2300 1595.8141 0.0000 0.0000 31836.8106 -65220.6085 310.0221 -64998.7158 -64996.1391 311.0950 94.2517 119.0225 459819.2088 19.8995 21.9479 PRESSURE: 940200 -426.835 193.521 -92.8377 193.521 -478.034 116.075 -92.8377 116.075 -67.3542 GPRESSURE: 940200 -390.446 171.967 -135.225 271.756 -357.617 104.723 -217.873 -0.224038 -157.539 PRESSAVG: 940200 -158.811 163.929 -82.7815 163.929 -172.886 -41.0441 -82.7815 -41.0441 51.2522 GPRESSAVG: 940200 -167.209 167.743 -79.5033 169.938 -167.135 -29.5333 -89.6415 -34.5789 50.4029 ENERGY: 940200 2917.4712 12335.7314 6529.9139 245.3967 -120536.7096 1204.2436 0.0000 0.0000 31925.3088 -65378.6439 310.8839 -65157.9332 -65150.4169 310.1994 -324.0746 -301.8675 460573.2644 -93.4815 -94.6469 PRESSURE: 940250 -247.377 55.0565 -123.647 55.0565 70.2318 -149.6 -123.647 -149.6 -244.032 GPRESSURE: 940250 -100.797 134.012 -101.312 -22.5137 -135.931 -79.7434 -39.7377 -262.735 -139.209 PRESSAVG: 940250 -205.686 30.8948 41.5743 30.8948 -158.976 -32.7931 41.5743 -32.7931 -95.3656 GPRESSAVG: 940250 -199.476 28.7687 36.6594 29.1488 -168.457 -36.2571 41.816 -40.2405 -91.3552 ENERGY: 940250 2823.4500 12449.6540 6504.0505 264.1352 -120601.8216 1223.8641 0.0000 0.0000 31816.4062 -65520.2616 309.8234 -65301.5775 -65288.8336 309.3877 -140.3922 -125.3125 460185.3890 -153.3424 -153.0961 PRESSURE: 940300 274.584 131.547 124.398 131.547 -348.443 -177.87 124.398 -177.87 599.519 GPRESSURE: 940300 367.564 189.68 70.2578 -15.9966 -348.751 -209.062 105.264 -75.7639 542.149 PRESSAVG: 940300 -78.3563 -59.0463 90.4669 -59.0463 -245.518 -45.4874 90.4669 -45.4874 -95.0037 GPRESSAVG: 940300 -73.7708 -54.2808 95.2309 -62.0624 -248.218 -42.8961 73.7331 -45.2573 -102.227 ENERGY: 940300 2891.8820 12497.9588 6548.4419 235.9505 -120930.6956 1438.1991 0.0000 0.0000 31961.5403 -65356.7229 311.2367 -65134.8055 -65137.9541 310.1554 175.2202 186.9874 459587.1313 -139.6260 -141.4056 PRESSURE: 940350 -239.859 -196.976 -46.318 -196.976 99.4493 -125.333 -46.318 -125.333 716.563 GPRESSURE: 940350 -179.078 -209.427 -102.175 -247.92 154.66 -138.52 134.512 -33.6917 741.092 PRESSAVG: 940350 -8.38566 -65.267 117.975 -65.267 96.8679 46.6134 117.975 46.6134 145.041 GPRESSAVG: 940350 -6.45372 -74.1593 96.0123 -62.0472 93.0475 53.3703 136.107 50.6163 151.798 ENERGY: 940350 2845.1018 12490.3934 6523.5844 256.9313 -120835.4537 1468.0957 0.0000 0.0000 32017.9127 -65233.4341 311.7856 -65010.2088 -65014.6523 311.7634 192.0509 238.8914 459685.3305 77.8410 79.4638 LDB: TIME 5444.11 LOAD: AVG 2.65389 MAX 2.75606 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.808186 LDB: TIME 5444.11 LOAD: AVG 2.65389 MAX 2.70583 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.808186 PRESSURE: 940400 121.76 -202.812 57.2346 -202.812 -474.385 341.088 57.2346 341.088 -242.893 GPRESSURE: 940400 0.881729 -119.828 1.51807 -75.3935 -325.695 349.806 143.502 373.277 -149.041 PRESSAVG: 940400 -72.9186 -24.9656 -21.4243 -24.9656 -131.504 -15.36 -21.4243 -15.36 -85.6698 GPRESSAVG: 940400 -72.0145 -19.9885 3.77366 -20.8364 -125.416 -27.7588 -31.5417 -7.11424 -87.4128 ENERGY: 940400 2896.9077 12447.4509 6560.8674 263.6974 -120918.2145 1380.5704 0.0000 0.0000 31878.0597 -65490.6610 310.4238 -65266.8702 -65271.3682 310.3495 -198.5056 -157.9514 459310.1441 -96.6975 -94.9478 PRESSURE: 940450 131.762 -204.875 107.766 -204.875 -330.83 84.2471 107.766 84.2471 181.762 GPRESSURE: 940450 246.842 -164.054 128.936 -114.848 -381.562 3.56761 123.459 170.092 181.046 PRESSAVG: 940450 -138.285 -45.4906 -105.652 -45.4906 -405.313 98.8758 -105.652 98.8758 -17.3739 GPRESSAVG: 940450 -144.462 -49.4525 -112.928 -38.0255 -400.754 93.8951 -95.8853 97.4564 -14.5822 ENERGY: 940450 2837.4030 12306.6597 6542.3160 238.7490 -120728.5710 1370.9761 0.0000 0.0000 31752.4846 -65679.9827 309.2009 -65459.4525 -65459.2213 309.6745 -5.7685 15.4420 459341.0839 -186.9905 -186.5996 PRESSURE: 940500 -291.861 93.1273 153.551 93.1273 -156.779 -206.237 153.551 -206.237 312.5 GPRESSURE: 940500 -263.177 55.658 207.491 -38.3188 -137.653 -67.2517 9.9545 -73.6759 306.333 PRESSAVG: 940500 -62.5674 83.4384 -39.1332 83.4384 -122.245 38.4093 -39.1332 38.4093 42.5576 GPRESSAVG: 940500 -52.1402 78.2287 -37.0356 81.4135 -136.602 45.847 -54.9727 38.6055 40.0263 TIMING: 940500 CPU: 5440.26, 0.0288081/step Wall: 5440.26, 0.0288081/step, 0.492139 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: 940500 2881.8358 12415.2443 6514.0226 266.0819 -120854.3038 1377.4438 0.0000 0.0000 31774.5534 -65625.1221 309.4158 -65404.1463 -65409.9822 309.1058 -45.3798 -31.4989 459222.3565 -47.4183 -49.5721 PRESSURE: 940550 -226.557 344.905 -207.263 344.905 -209.205 258.109 -207.263 258.109 59.4271 GPRESSURE: 940550 -273.458 305.687 -118.1 387.839 -192.475 253.919 -93.3701 184.111 174.056 PRESSAVG: 940550 -35.7792 -23.6478 -76.5239 -23.6478 -43.6586 -30.2228 -76.5239 -30.2228 0.767743 GPRESSAVG: 940550 -46.7108 -17.8881 -72.7915 -31.6595 -32.2684 -33.1464 -65.1686 -31.1499 -3.25912 ENERGY: 940550 2902.5899 12485.5777 6570.1194 261.6188 -120951.4192 1364.3950 0.0000 0.0000 31645.2129 -65721.9054 308.1563 -65499.4428 -65509.9957 309.6407 -125.4448 -97.2925 458318.5412 -26.2233 -27.4128 PRESSURE: 940600 319.33 -174.367 -105.317 -174.367 -61.7134 82.2636 -105.317 82.2636 -160.565 GPRESSURE: 940600 353.903 -132.045 -131.804 -178.739 -160.034 127.355 19.6836 135.168 -92.151 PRESSAVG: 940600 196.769 -22.7712 -122.316 -22.7712 -86.9198 -53.8274 -122.316 -53.8274 7.14449 GPRESSAVG: 940600 209.455 -16.8538 -123.244 -13.4203 -94.8023 -47.6969 -113.08 -56.6492 3.39622 ENERGY: 940600 2857.1430 12372.0511 6537.2924 254.8450 -120953.1810 1276.9569 0.0000 0.0000 31799.4633 -65855.4294 309.6584 -65637.3038 -65633.2318 309.2897 32.3504 33.9059 459183.9795 38.9979 39.3496 PRESSURE: 940650 296.322 -190.742 -75.1482 -190.742 -232.593 -5.16772 -75.1482 -5.16772 43.9824 GPRESSURE: 940650 217.846 -197.581 -109.717 -168.249 -171.338 14.5717 -188.565 55.8239 174.902 PRESSAVG: 940650 155.722 -38.3069 93.5121 -38.3069 -110.664 -44.4268 93.5121 -44.4268 67.1879 GPRESSAVG: 940650 145.354 -34.3787 82.87 -41.5216 -111.754 -36.8638 85.5199 -38.0052 63.1596 ENERGY: 940650 2814.8884 12306.2549 6562.3998 262.8990 -121092.7232 1413.9001 0.0000 0.0000 31717.2482 -66015.1327 308.8578 -65798.7609 -65787.0341 307.9283 35.9036 73.8036 458866.0765 37.4154 32.2532 PRESSURE: 940700 -76.8724 -71.3395 1.03715 -71.3395 -289.927 -117.295 1.03715 -117.295 -28.4422 GPRESSURE: 940700 56.0011 67.0364 -16.0495 47.8054 -308.689 -144.888 27.286 -107.799 -88.4295 PRESSAVG: 940700 -21.073 -52.8422 -58.3057 -52.8422 -175.775 4.3314 -58.3057 4.3314 45.9776 GPRESSAVG: 940700 -22.3552 -45.5274 -49.0214 -55.9268 -178.858 7.42049 -61.4376 -4.79301 49.2343 ENERGY: 940700 2779.1815 12345.8741 6525.2274 258.3868 -120819.0603 1282.7888 0.0000 0.0000 31871.0107 -65756.5910 310.3551 -65536.3218 -65542.5583 309.1696 -131.7473 -113.7057 459652.0073 -50.2902 -50.6595 PRESSURE: 940750 336.715 -18.7092 -61.3621 -18.7092 -514.221 -268.381 -61.3621 -268.381 19.326 GPRESSURE: 940750 284.569 33.5202 -144.81 -91.5332 -411.119 -136.092 21.9574 -193.585 4.72951 PRESSAVG: 940750 -168.426 52.9689 -28.8705 52.9689 -206.613 -45.5269 -28.8705 -45.5269 -21.2388 GPRESSAVG: 940750 -169.74 48.5752 -35.5823 42.183 -208.997 -52.4381 -13.5925 -32.6078 -19.1168 ENERGY: 940750 2868.0512 12457.1156 6561.7361 243.4080 -120638.4448 1224.7590 0.0000 0.0000 31595.9792 -65687.3958 307.6769 -65464.3619 -65478.0350 308.5415 -52.7268 -40.6070 459962.5233 -132.0925 -132.6180 PRESSURE: 940800 125.947 -21.5952 101.834 -21.5952 -202.315 -37.8191 101.834 -37.8191 -119.186 GPRESSURE: 940800 201.687 -45.3952 93.6362 -120.621 -195.599 -126.581 120.254 -22.8354 -206.979 PRESSAVG: 940800 89.6764 -37.8546 -35.4008 -37.8546 -166.393 26.2682 -35.4008 26.2682 -12.4138 GPRESSAVG: 940800 85.6707 -47.3524 -22.2279 -24.4881 -167.719 27.1536 -56.8032 35.8265 -15.5351 ENERGY: 940800 2950.9909 12323.0016 6549.0203 252.4939 -120784.9893 1454.7298 0.0000 0.0000 31695.4423 -65559.3104 308.6455 -65344.4150 -65325.1350 309.1372 -65.1846 -66.9635 460782.7666 -29.7102 -32.5277 PRESSURE: 940850 -226.78 -192.141 -61.3114 -192.141 152.289 -537.77 -61.3114 -537.77 352.778 GPRESSURE: 940850 -134.514 -285.91 -151.212 -173.254 178.888 -467.611 -42.1195 -571.899 298.296 PRESSAVG: 940850 -55.2423 -125.561 12.7973 -125.561 -165.297 28.012 12.7973 28.012 -64.938 GPRESSAVG: 940850 -59.7923 -125.347 5.8519 -131.048 -168.682 20.8765 15.4833 3.25813 -63.5829 ENERGY: 940850 2909.8930 12308.1225 6561.6869 269.9533 -120869.8577 1394.8378 0.0000 0.0000 31908.7971 -65516.5671 310.7231 -65297.1318 -65291.7265 308.9399 92.7622 114.2231 460655.2461 -95.1591 -97.3523 PRESSURE: 940900 -714.583 -189.268 -280.344 -189.268 -481.829 -17.7945 -280.344 -17.7945 -348.478 GPRESSURE: 940900 -709.648 -84.5088 -363.673 -173.353 -450.167 -86.5001 -211.712 8.32981 -365.081 PRESSAVG: 940900 -222.898 -124.622 -157.384 -124.622 -192.839 -59.266 -157.384 -59.266 6.05595 GPRESSAVG: 940900 -216.835 -122.132 -155.85 -116.451 -192.98 -58.8785 -149.599 -48.4655 2.01601 ENERGY: 940900 2921.5194 12322.5934 6526.8362 265.1055 -120878.4272 1455.1386 0.0000 0.0000 31881.2252 -65506.0089 310.4546 -65285.7335 -65284.6228 309.3720 -514.9635 -508.2988 460768.9531 -136.5604 -135.9329 PRESSURE: 940950 -83.4657 -120.796 -347.389 -120.796 101.443 -25.3916 -347.389 -25.3916 138.788 GPRESSURE: 940950 -187.78 -193.488 -343.309 -66.3767 166.353 37.8284 -280.754 -158.222 237.141 PRESSAVG: 940950 7.37837 5.45386 -104.034 5.45386 2.72947 68.8581 -104.034 68.8581 -25.5324 GPRESSAVG: 940950 -0.398622 5.03011 -108.339 -4.51727 4.75687 73.8685 -101.922 64.4955 -21.6939 ENERGY: 940950 2897.0863 12444.2857 6544.7663 268.4797 -120858.9501 1475.7897 0.0000 0.0000 31795.7810 -65432.7613 309.6226 -65212.8795 -65207.4574 310.2938 52.2551 71.9046 460490.6889 -5.1415 -5.7785 PRESSURE: 941000 -38.6769 -152.171 -303.124 -152.171 -397.157 -235.365 -303.124 -235.365 88.294 GPRESSURE: 941000 -12.4008 -189.829 -249.793 -203.156 -391.07 -226.505 -210.418 -199.036 141.425 PRESSAVG: 941000 -205.566 -8.04647 -68.7257 -8.04647 -73.7365 4.25451 -68.7257 4.25451 -59.964 GPRESSAVG: 941000 -204.573 -15.545 -56.7576 -7.71743 -78.2525 4.2485 -68.2652 6.05891 -52.8424 TIMING: 941000 CPU: 5454.6, 0.028679/step Wall: 5454.6, 0.028679/step, 0.48595 hours remaining, 81834 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 941000 2885.4596 12561.4803 6584.2629 269.7431 -120639.5422 1183.0316 0.0000 0.0000 31664.8170 -65490.7476 308.3472 -65266.8106 -65278.3595 308.8825 -115.8467 -87.3487 459816.6474 -113.0888 -111.8892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 941000 WRITING COORDINATES TO DCD FILE AT STEP 941000 WRITING COORDINATES TO RESTART FILE AT STEP 941000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 941000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 941050 28.1866 -55.2404 -260.079 -55.2404 -238.269 -192.521 -260.079 -192.521 114.819 GPRESSURE: 941050 69.6917 103.849 -200.105 -68.4926 -213.688 -131.651 -223.877 -317.387 116.772 PRESSAVG: 941050 -98.7031 29.2468 -139.746 29.2468 -121.277 -106.923 -139.746 -106.923 -33.5814 GPRESSAVG: 941050 -92.5117 23.8099 -134.464 28.063 -117.61 -109.86 -137.214 -113.297 -40.98 ENERGY: 941050 2940.9026 12546.3043 6579.2715 268.2484 -121009.7280 1545.9670 0.0000 0.0000 31591.0989 -65537.9353 307.6294 -65311.5050 -65330.0982 309.1598 -31.7546 -9.0749 459990.0171 -84.5206 -83.7004 PRESSURE: 941100 65.7425 -80.4702 -339.882 -80.4702 -144.472 8.5258 -339.882 8.5258 -186.857 GPRESSURE: 941100 101.431 71.5869 -407.168 -67.0227 -161.442 -101.303 -238.648 27.8954 -130.505 PRESSAVG: 941100 97.9799 -68.8931 9.18293 -68.8931 61.1484 -16.9896 9.18293 -16.9896 -4.39158 GPRESSAVG: 941100 97.1447 -46.2447 15.0771 -73.1147 66.6414 -12.6855 8.05759 -25.0272 -6.18547 ENERGY: 941100 2908.5699 12620.0505 6519.4675 247.5777 -121076.2008 1445.7764 0.0000 0.0000 31788.4035 -65546.3553 309.5507 -65325.9903 -65322.5646 309.2327 -88.5287 -63.5054 459779.8566 51.5789 52.5335 PRESSURE: 941150 34.3264 -215.795 154.018 -215.795 -31.0782 25.0522 154.018 25.0522 -28.3286 GPRESSURE: 941150 106.753 -78.2664 102.415 -285.274 18.3256 118.198 145.677 85.7829 -64.6145 PRESSAVG: 941150 -37.9954 -85.0016 -73.7569 -85.0016 147.42 -13.9459 -73.7569 -13.9459 8.34938 GPRESSAVG: 941150 -33.5781 -96.9614 -80.3762 -74.8367 142.737 -12.8282 -85.9708 3.21052 1.886 ENERGY: 941150 2867.5351 12513.4200 6574.4656 260.6961 -120789.3012 1244.5702 0.0000 0.0000 31768.7890 -65559.8253 309.3597 -65338.8893 -65337.8706 308.9464 -8.3601 20.1546 459265.4976 39.2582 37.0149 PRESSURE: 941200 306.16 -175.716 401.082 -175.716 -162.327 -64.831 401.082 -64.831 99.2712 GPRESSURE: 941200 289.223 -248.818 401.378 -255.699 -130.795 7.93989 339.906 16.9772 151.151 PRESSAVG: 941200 14.2849 -193.06 -82.9088 -193.06 16.1915 33.7777 -82.9088 33.7777 5.58294 GPRESSAVG: 941200 17.5436 -186.272 -80.9417 -200.629 14.0622 21.6684 -80.4095 37.6138 11.1669 ENERGY: 941200 2895.9256 12585.9610 6572.9479 260.0156 -120711.3583 1143.6250 0.0000 0.0000 31778.3610 -65474.5222 309.4529 -65251.3361 -65257.4029 310.3010 81.0350 103.1929 458684.0044 12.0198 14.2576 PRESSURE: 941250 -652.095 201.781 110.293 201.781 -457.475 205.74 110.293 205.74 -453.099 GPRESSURE: 941250 -674.315 259.433 171.37 220.421 -428.717 212.589 -76.9235 119.742 -396.535 PRESSAVG: 941250 62.6497 -41.5864 -14.8038 -41.5864 -114.971 -50.5662 -14.8038 -50.5662 -25.0015 GPRESSAVG: 941250 56.1841 -37.0269 -15.3764 -37.8889 -112.359 -50.9072 -29.4608 -43.2979 -18.6788 ENERGY: 941250 2993.0393 12465.5562 6559.8434 267.0501 -120692.5632 1136.6777 0.0000 0.0000 31761.9530 -65508.4435 309.2931 -65283.5285 -65295.7559 309.8329 -520.8900 -499.8559 459087.7522 -25.7744 -24.9512 PRESSURE: 941300 433.341 -183.883 -156.901 -183.883 -185.662 -130.294 -156.901 -130.294 -387.067 GPRESSURE: 941300 468.797 -214.784 -31.3006 -229.555 -236.654 -61.0293 -154.397 -79.0647 -278.519 PRESSAVG: 941300 386.702 -44.8442 77.9076 -44.8442 -71.783 107.382 77.9076 107.382 -12.6794 GPRESSAVG: 941300 389.978 -46.0595 75.0959 -39.2799 -69.2405 112.421 98.8856 91.1345 -21.0074 ENERGY: 941300 2878.4339 12454.1562 6578.2592 270.8771 -121059.2454 1442.6557 0.0000 0.0000 31898.9900 -65535.8734 310.6276 -65314.6390 -65311.1571 311.3138 -46.4625 -15.4588 458880.0397 100.7465 99.9099 PRESSURE: 941350 203.112 132.607 -158.351 132.607 -312.533 32.8718 -158.351 32.8718 -397.173 GPRESSURE: 941350 121.988 148.116 -306.173 117.571 -230.706 -13.958 -175.771 -164.853 -281.648 PRESSAVG: 941350 255.904 9.45068 24.6077 9.45068 169.134 -53.5248 24.6077 -53.5248 92.6958 GPRESSAVG: 941350 257.661 18.0826 18.7195 6.57709 163.55 -56.8036 17.88 -40.9625 102.894 ENERGY: 941350 2856.4182 12452.8829 6544.6020 261.3949 -120724.3641 1273.6287 0.0000 0.0000 31792.3704 -65543.0669 309.5893 -65322.8068 -65317.3465 310.1288 -168.8648 -130.1220 459539.4572 172.5778 174.7015 PRESSURE: 941400 -187.518 -112.417 -11.6693 -112.417 -273.011 -60.2818 -11.6693 -60.2818 87.2265 GPRESSURE: 941400 -162.868 -121.839 125.248 -49.0364 -333.318 -20.4206 37.7262 -109.909 234.531 PRESSAVG: 941400 130.041 -80.0239 -79.7746 -80.0239 -153.885 60.607 -79.7746 60.607 9.35724 GPRESSAVG: 941400 129.905 -77.6434 -79.2474 -78.4024 -157.528 58.1688 -77.8347 56.1133 20.2262 ENERGY: 941400 2905.7142 12502.2809 6556.5776 252.8174 -120810.5776 1267.2875 0.0000 0.0000 31795.2718 -65530.6282 309.6176 -65308.9757 -65310.8967 309.1664 -124.4341 -87.2182 459576.1397 -4.8287 -2.4656 PRESSURE: 941450 -107.898 -104.811 262.084 -104.811 83.6367 -170.404 262.084 -170.404 1.24207 GPRESSURE: 941450 -73.2925 -261.06 120.137 -93.1884 121.353 -241.238 200.479 -86.0534 -13.3005 PRESSAVG: 941450 -4.82648 -85.1047 -44.7897 -85.1047 6.91858 -70.8704 -44.7897 -70.8704 1.79617 GPRESSAVG: 941450 -1.22003 -90.578 -35.1602 -91.7621 12.2735 -66.5936 -43.5857 -72.8278 -9.84882 ENERGY: 941450 2893.4301 12429.8113 6550.7328 267.4356 -121072.3426 1526.4289 0.0000 0.0000 31681.0757 -65723.4282 308.5056 -65501.2817 -65500.9909 308.6204 -7.6730 11.5865 459462.8460 1.2961 0.4015 PRESSURE: 941500 205.34 69.5044 39.3267 69.5044 -298.593 0.908407 39.3267 0.908407 66.5305 GPRESSURE: 941500 188.939 -93.8878 112.665 119.044 -252.189 -238.643 89.9171 -57.7988 89.0727 PRESSAVG: 941500 106.211 -61.4502 -49.9435 -61.4502 67.5969 -62.0506 -49.9435 -62.0506 58.3123 GPRESSAVG: 941500 97.2502 -52.8768 -62.6186 -57.0826 68.6298 -60.9786 -50.276 -64.7628 61.516 TIMING: 941500 CPU: 5468.98, 0.0287425/step Wall: 5468.98, 0.0287425/step, 0.483034 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: 941500 2878.9962 12392.2290 6549.8667 262.9058 -121174.5802 1510.1492 0.0000 0.0000 31779.9165 -65800.5168 309.4681 -65579.2685 -65579.5241 308.9623 -8.9076 8.6075 459210.6097 77.3735 75.7987 PRESSURE: 941550 91.5735 66.2609 -226.387 66.2609 139.783 23.7588 -226.387 23.7588 -588.733 GPRESSURE: 941550 107.36 123.524 -173.368 32.6935 209.803 136.845 -112.548 69.9279 -637.89 PRESSAVG: 941550 32.9797 -105.676 66.4895 -105.676 83.2557 25.7649 66.4895 25.7649 2.52043 GPRESSAVG: 941550 34.6542 -104.292 58.6111 -119.192 82.819 27.6055 91.5177 25.1249 0.62546 ENERGY: 941550 2935.7305 12419.8699 6519.4229 254.4309 -121075.4015 1519.8489 0.0000 0.0000 31589.4530 -65836.6455 307.6134 -65617.9828 -65612.5617 308.4354 -119.1256 -106.9088 459579.2009 39.5853 39.3662 PRESSURE: 941600 162.133 -64.3246 107.061 -64.3246 145.474 -208.59 107.061 -208.59 -63.5357 GPRESSURE: 941600 155.248 -86.9523 74.3497 63.2182 265.494 -262.457 -89.0384 -103.243 -107.698 PRESSAVG: 941600 178.442 69.7079 -52.147 69.7079 67.2285 -80.6367 -52.147 -80.6367 27.7235 GPRESSAVG: 941600 176.956 66.1793 -40.0959 73.5008 68.005 -77.0963 -68.4591 -77.0042 26.8288 ENERGY: 941600 2823.5326 12375.5404 6567.8133 237.5825 -120894.0871 1484.0046 0.0000 0.0000 31591.2048 -65814.4090 307.6304 -65594.1527 -65596.2533 308.2896 81.3569 104.3482 459508.9858 91.1315 90.5966 PRESSURE: 941650 -341.085 -95.6778 102.981 -95.6778 -477.206 179.2 102.981 179.2 -900.27 GPRESSURE: 941650 -360.135 47.3878 62.0595 -140.135 -495.629 156.743 126.011 202.538 -838.89 PRESSAVG: 941650 24.4287 -150.233 1.46248 -150.233 -75.9651 11.6255 1.46248 11.6255 23.5702 GPRESSAVG: 941650 16.9975 -151.626 -12.7031 -140.72 -71.9258 1.2644 1.29236 15.8005 21.2282 ENERGY: 941650 2898.2102 12373.9721 6579.8811 259.8997 -121051.4675 1343.1306 0.0000 0.0000 31752.3741 -65843.9998 309.1999 -65626.0250 -65619.2691 308.2693 -572.8534 -564.8846 460454.4308 -9.3221 -11.2334 PRESSURE: 941700 272.697 98.8603 -167.489 98.8603 -238.929 205.359 -167.489 205.359 129.414 GPRESSURE: 941700 324.765 7.13491 -276.631 45.7956 -117.49 274.368 -153.291 194.768 4.26906 PRESSAVG: 941700 81.6934 -6.76937 -15.3995 -6.76937 -116.739 57.0326 -15.3995 57.0326 -101.332 GPRESSAVG: 941700 83.8675 -7.74701 -11.9458 -18.6578 -119.637 60.3253 -11.7225 51.9238 -100.161 ENERGY: 941700 2804.5367 12344.7964 6513.1264 241.7583 -120851.0986 1409.9148 0.0000 0.0000 31694.9566 -65842.0093 308.6407 -65625.7397 -65615.2931 308.6998 54.3941 70.5146 459760.1856 -45.4592 -45.3102 PRESSURE: 941750 441.145 -191.024 143.678 -191.024 8.39677 -320.556 143.678 -320.556 160.338 GPRESSURE: 941750 337.14 -67.9615 157.755 -200.893 65.516 -153.088 -4.18204 -305.918 284.38 PRESSAVG: 941750 145.571 -136.404 -15.6718 -136.404 -128.339 -122.815 -15.6718 -122.815 28.4033 GPRESSAVG: 941750 144.663 -139.258 -19.3631 -121.144 -128.299 -118.33 -19.7013 -118.776 24.9444 ENERGY: 941750 2880.0397 12429.6916 6537.8676 276.0659 -120928.6215 1389.0340 0.0000 0.0000 31619.6278 -65796.2948 307.9072 -65574.5979 -65583.8302 309.3910 203.2933 229.0121 459145.2760 15.2119 13.7697 PRESSURE: 941800 -76.9629 -423.065 131.071 -423.065 192.26 99.2469 131.071 99.2469 -503.317 GPRESSURE: 941800 -28.8943 -337.862 341.493 -226.523 140.315 -43.7838 147.903 247.019 -411.446 PRESSAVG: 941800 231.032 -38.7898 194.788 -38.7898 -7.49039 49.9041 194.788 49.9041 -75.2329 GPRESSAVG: 941800 230.51 -32.2 199.451 -46.6711 -2.80293 40.3107 192.169 43.6162 -74.3525 ENERGY: 941800 2898.6618 12441.4661 6549.9140 268.0668 -121096.6910 1506.9418 0.0000 0.0000 31673.0641 -65758.5765 308.4276 -65540.8202 -65531.3152 307.9236 -129.3399 -100.0083 459012.2309 49.4361 51.1180 PRESSURE: 941850 439.804 95.4958 557.843 95.4958 128.584 100.507 557.843 100.507 365.605 GPRESSURE: 941850 461.785 47.7776 553.982 17.517 248.163 156.547 459.993 1.02851 293.803 PRESSAVG: 941850 54.5108 14.1372 114.309 14.1372 0.0726786 32.3377 114.309 32.3377 20.6005 GPRESSAVG: 941850 55.258 16.3119 124.579 12.8661 0.0227177 30.5681 119.225 27.9314 26.8777 ENERGY: 941850 2842.1202 12430.0117 6532.5472 259.1792 -120894.3177 1477.1150 0.0000 0.0000 31599.6282 -65753.7161 307.7124 -65537.2000 -65524.4525 308.3728 311.3312 334.5835 459227.7721 25.0613 27.3861 PRESSURE: 941900 354.846 111.869 -346.083 111.869 -90.5884 -4.09865 -346.083 -4.09865 -173.707 GPRESSURE: 941900 423.369 119.518 -357.37 -23.3599 -198.662 153.687 -381.006 -97.2243 -80.269 PRESSAVG: 941900 143.173 -133.303 -174.659 -133.303 -62.7504 -59.6148 -174.659 -59.6148 49.7292 GPRESSAVG: 941900 145.973 -135.146 -184.583 -139.249 -64.8969 -48.6534 -177.332 -65.17 46.7334 ENERGY: 941900 2897.8312 12406.1410 6535.6021 244.4977 -120938.5162 1468.8160 0.0000 0.0000 31751.0492 -65634.5790 309.1870 -65411.7013 -65418.3278 309.6188 30.1834 48.1461 459030.9993 43.3839 42.6031 PRESSURE: 941950 162.597 -238.353 60.7427 -238.353 -165.107 -266.067 60.7427 -266.067 170.787 GPRESSURE: 941950 140.457 -237.962 52.848 -394.781 -102.133 -77.3935 186.753 -382.594 210.006 PRESSAVG: 941950 123.758 -48.1665 41.1747 -48.1665 10.7664 -12.5863 41.1747 -12.5863 26.4367 GPRESSAVG: 941950 119.789 -44.1515 44.657 -52.9037 19.8901 -27.6753 40.1039 2.61674 21.6942 ENERGY: 941950 2845.1915 12461.9426 6501.7225 259.2793 -121215.9315 1536.2427 0.0000 0.0000 32005.7140 -65605.8389 311.6669 -65381.4553 -65390.5364 310.3902 56.0925 82.7766 459214.8677 53.6537 53.7912 PRESSURE: 942000 255.084 -401.063 37.9766 -401.063 -87.0921 78.9076 37.9766 78.9076 -552.626 GPRESSURE: 942000 268.585 -447.349 43.5674 -226.366 -16.2518 107.562 115.384 46.4334 -539.678 PRESSAVG: 942000 56.478 -138.843 6.02859 -138.843 -122.006 -62.6008 6.02859 -62.6008 -54.6175 GPRESSAVG: 942000 60.6461 -140.364 15.0792 -123.272 -127.275 -62.5007 6.84873 -69.9143 -54.5529 TIMING: 942000 CPU: 5483.34, 0.0287333/step Wall: 5483.34, 0.0287333/step, 0.478888 hours remaining, 81916 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 942000 2905.4161 12521.5050 6562.1620 264.9751 -120790.1151 1277.4994 0.0000 0.0000 31739.3779 -65519.1795 309.0733 -65296.1035 -65301.9530 310.8150 -128.2116 -95.7815 459692.9822 -40.0485 -40.3940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 942000 WRITING COORDINATES TO DCD FILE AT STEP 942000 WRITING COORDINATES TO RESTART FILE AT STEP 942000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 942000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 942050 -83.788 248.598 -93.7957 248.598 -246.681 152.075 -93.7957 152.075 -588.494 GPRESSURE: 942050 -73.0009 183.54 -104.236 191.879 -174.247 213.839 -48.847 129.525 -553.282 PRESSAVG: 942050 180.842 100.741 154.019 100.741 -111.757 -54.8981 154.019 -54.8981 -20.8725 GPRESSAVG: 942050 185.882 110.598 147.834 94.3727 -111.309 -50.0762 157.29 -52.2994 -21.4576 ENERGY: 942050 2924.5148 12579.4359 6530.4782 250.6986 -120901.8930 1347.5039 0.0000 0.0000 31692.5531 -65576.7086 308.6173 -65349.8807 -65373.9550 309.2889 -306.3213 -266.8433 458835.2884 16.0708 17.7050 PRESSURE: 942100 -4.21758 90.5274 156.768 90.5274 -306.446 176.674 156.768 176.674 -181.454 GPRESSURE: 942100 111.874 52.0846 -69.823 239.602 -253.338 107.082 200.924 159.854 -235.638 PRESSAVG: 942100 -101.863 55.8936 -25.7134 55.8936 -97.4171 22.9124 -25.7134 22.9124 -13.824 GPRESSAVG: 942100 -102.839 50.652 -21.2149 50.1951 -95.1656 22.8019 -31.989 8.21799 -14.4646 ENERGY: 942100 2863.5730 12333.6088 6575.0294 259.6400 -120904.5474 1361.1744 0.0000 0.0000 31877.2563 -65634.2655 310.4160 -65412.7583 -65414.4250 310.2128 -164.0392 -125.7004 458937.6102 -71.0346 -70.8232 PRESSURE: 942150 378.93 33.2277 -273.397 33.2277 210.597 -127.96 -273.397 -127.96 178.554 GPRESSURE: 942150 426.216 153.46 -198.427 -44.8309 211.838 -183.979 -243.194 -37.2849 218.91 PRESSAVG: 942150 53.8199 -21.4393 24.1752 -21.4393 1.89043 6.668 24.1752 6.668 112.673 GPRESSAVG: 942150 51.4943 -26.0429 28.7848 -17.5166 0.199594 0.420863 22.7415 -0.752691 115.952 ENERGY: 942150 2848.3937 12428.5677 6566.8469 248.9955 -120834.7406 1363.1145 0.0000 0.0000 31855.4457 -65523.3767 310.2036 -65298.5934 -65313.9586 310.2593 256.0267 285.6544 458693.4367 56.1278 55.8820 PRESSURE: 942200 -82.5121 87.4665 345.211 87.4665 -314.358 309.782 345.211 309.782 -373.848 GPRESSURE: 942200 -64.0851 78.581 294.61 196.413 -222.375 438.202 303.403 235.818 -446.182 PRESSAVG: 942200 -144.077 10.9891 -6.63235 10.9891 -84.5017 -18.029 -6.63235 -18.029 -71.6642 GPRESSAVG: 942200 -137.372 8.09742 -17.7299 16.0077 -77.6041 -19.424 0.562649 -14.4778 -73.0749 ENERGY: 942200 2873.2825 12454.1396 6518.1464 250.7905 -120773.8788 1323.3585 0.0000 0.0000 31729.3379 -65624.8234 308.9755 -65403.1247 -65408.4306 309.6911 -256.9058 -244.2141 459538.7913 -100.0811 -96.0168 PRESSURE: 942250 139.656 103.683 -51.6979 103.683 476.602 29.6014 -51.6979 29.6014 72.5198 GPRESSURE: 942250 308.317 197.754 67.9727 101.544 321.135 -78.0873 -244.336 -41.9262 151.036 PRESSAVG: 942250 289.924 40.3225 35.1757 40.3225 105.184 -3.8042 35.1757 -3.8042 88.7591 GPRESSAVG: 942250 282.063 59.4424 38.077 42.5902 106.392 -11.4406 50.4471 4.76672 86.9983 ENERGY: 942250 2849.1291 12312.6336 6541.1762 273.1787 -120965.4162 1575.7188 0.0000 0.0000 31770.4721 -65643.1076 309.3761 -65426.0264 -65413.9043 309.6440 229.5927 260.1625 459580.5133 161.2893 158.4847 PRESSURE: 942300 245.479 199.374 -49.6619 199.374 16.897 -220.277 -49.6619 -220.277 69.5116 GPRESSURE: 942300 247.359 62.2268 -160.165 194.435 -24.7803 -149.307 67.9429 -79.3065 123.459 PRESSAVG: 942300 162.8 71.0443 107.678 71.0443 -77.3661 8.57363 107.678 8.57363 90.2814 GPRESSAVG: 942300 168.109 56.1948 96.3915 66.3926 -88.4615 17.6003 94.149 12.0599 87.8914 ENERGY: 942300 2966.9765 12486.7980 6562.2996 270.7081 -121168.6880 1531.0612 0.0000 0.0000 31844.0038 -65506.8407 310.0921 -65286.9124 -65286.7455 310.1980 110.6291 115.3461 459187.5038 58.5717 55.8462 PRESSURE: 942350 486.861 362.263 -42.1255 362.263 498.193 -64.9875 -42.1255 -64.9875 266.499 GPRESSURE: 942350 407.752 423.61 38.9275 280.806 506.818 6.65626 -173.071 -201.626 331.592 PRESSAVG: 942350 155.185 -49.694 22.9126 -49.694 59.917 46.9179 22.9126 46.9179 -4.22028 GPRESSAVG: 942350 151.142 -41.8312 42.8121 -55.8882 68.4704 48.0233 14.2521 52.2359 -5.58719 ENERGY: 942350 2857.2448 12530.9354 6575.6183 257.8537 -121361.4090 1756.7724 0.0000 0.0000 31962.9503 -65420.0340 311.2504 -65196.3799 -65208.3274 311.3020 417.1847 415.3870 459693.5489 70.2938 71.3416 PRESSURE: 942400 -294.391 66.7662 316.925 66.7662 -71.1406 93.3369 316.925 93.3369 50.7851 GPRESSURE: 942400 -205.305 135.944 253.583 -23.3749 -85.6189 -81.8282 302.668 -15.2406 55.7325 PRESSAVG: 942400 63.2004 10.439 130.942 10.439 70.2573 36.723 130.942 36.723 13.2956 GPRESSAVG: 942400 64.3577 12.4213 124.487 19.9605 66.8099 40.4392 144.649 22.0704 18.7492 ENERGY: 942400 2870.4761 12382.6960 6508.2388 247.6372 -121079.7047 1558.2268 0.0000 0.0000 31982.9449 -65529.4849 311.4451 -65308.4937 -65307.6683 310.2550 -104.9156 -78.3970 460097.3014 48.9178 49.9723 PRESSURE: 942450 30.1814 271.281 -165.433 271.281 200.395 178.969 -165.433 178.969 -538.357 GPRESSURE: 942450 56.9856 357.932 -209.8 233.629 255.276 148.294 -196.509 78.8366 -519.676 PRESSAVG: 942450 -57.7525 23.5583 100.515 23.5583 44.1688 -67.0016 100.515 -67.0016 21.927 GPRESSAVG: 942450 -52.9165 23.3527 88.6798 19.5915 41.1159 -77.5783 92.5049 -57.4189 26.0657 ENERGY: 942450 2889.9732 12299.4391 6584.6163 254.2219 -121035.0810 1518.4824 0.0000 0.0000 31954.2163 -65534.1318 311.1654 -65311.2077 -65314.8369 310.1643 -102.5934 -69.1380 460099.1000 2.7811 4.7550 PRESSURE: 942500 251.807 -254.869 -152.433 -254.869 226.063 325.382 -152.433 325.382 167.706 GPRESSURE: 942500 281.65 -281.398 -55.5047 -269.51 289.955 269.646 -49.9666 232.103 154.272 PRESSAVG: 942500 182.699 15.2726 -10.5761 15.2726 47.4135 25.1167 -10.5761 25.1167 19.283 GPRESSAVG: 942500 183.265 14.0217 -2.94265 25.1973 45.9094 29.4681 -11.0592 30.9765 16.0746 TIMING: 942500 CPU: 5497.93, 0.0291815/step Wall: 5497.93, 0.0291815/step, 0.482306 hours remaining, 81776 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 942500 2865.5697 12426.2203 6557.9113 258.4701 -121187.2511 1676.9541 0.0000 0.0000 31839.5462 -65562.5795 310.0487 -65341.8876 -65337.4873 310.1134 215.1923 241.9591 459548.0383 83.1320 81.7498 PRESSURE: 942550 -145.301 158.447 -172.398 158.447 -62.5199 -204.887 -172.398 -204.887 -346.954 GPRESSURE: 942550 -175.686 34.7391 -217.214 70.1287 1.85049 -121.198 -52.2837 -255.002 -395.741 PRESSAVG: 942550 154.398 67.3289 -75.5779 67.3289 -190.139 -36.6392 -75.5779 -36.6392 -83.3707 GPRESSAVG: 942550 154.692 51.4487 -79.5486 67.8742 -190.585 -30.5144 -72.0214 -50.0402 -89.4562 ENERGY: 942550 2918.7044 12543.8324 6570.4389 280.2940 -121107.0994 1312.7092 0.0000 0.0000 31778.5529 -65702.5675 309.4548 -65480.8422 -65484.8395 309.7223 -184.9248 -189.8587 459499.8138 -39.7040 -41.7833 PRESSURE: 942600 2.19784 404.518 166.462 404.518 3.9162 -104.052 166.462 -104.052 8.42078 GPRESSURE: 942600 -20.1387 319.645 83.6441 258.08 66.4875 9.0764 139.91 -77.429 84.6185 PRESSAVG: 942600 -0.875147 15.3305 5.47536 15.3305 -108.147 94.663 5.47536 94.663 -102.769 GPRESSAVG: 942600 -12.5573 19.0846 10.3064 9.66983 -100.49 100.52 -6.83257 93.3226 -98.8041 ENERGY: 942600 2939.6038 12290.6778 6529.3941 270.3332 -120994.1401 1358.7083 0.0000 0.0000 31892.8206 -65712.6024 310.5675 -65494.4007 -65483.4205 309.3641 4.8449 43.6558 459673.5670 -70.5970 -70.6171 PRESSURE: 942650 205.478 178.877 -143.593 178.877 -99.7669 -94.0915 -143.593 -94.0915 255.142 GPRESSURE: 942650 313.389 97.185 -178.675 156.195 -81.0867 20.1715 -248.732 -161.666 283.399 PRESSAVG: 942650 17.7072 15.5039 -76.4 15.5039 -47.3481 76.0791 -76.4 76.0791 0.921957 GPRESSAVG: 942650 25.5744 13.5212 -74.3418 16.2441 -49.0169 77.1292 -81.9544 82.0438 -2.2662 ENERGY: 942650 2917.9916 12347.8263 6546.6722 274.0104 -121129.8027 1572.4492 0.0000 0.0000 31880.3520 -65590.5009 310.4461 -65375.8251 -65352.0835 309.5904 120.2844 171.9004 459340.3855 -9.5730 -8.5696 PRESSURE: 942700 -80.5342 -123.289 -22.8025 -123.289 -186.086 -135.143 -22.8025 -135.143 -305.355 GPRESSURE: 942700 -109.325 -98.991 -42.9214 -196.643 -131.997 -247.254 44.9792 -185.207 -276.901 PRESSAVG: 942700 115.484 79.7024 -35.0534 79.7024 36.0554 -85.5001 -35.0534 -85.5001 -46.3942 GPRESSAVG: 942700 113.384 83.8425 -45.1412 67.166 38.0669 -91.8387 -28.0644 -87.7822 -42.5946 ENERGY: 942700 2962.9068 12528.9124 6566.5889 253.5351 -120792.9615 1490.8062 0.0000 0.0000 31632.1657 -65358.0463 308.0293 -65135.6621 -65140.0478 310.5721 -190.6584 -172.7410 460386.8599 35.0485 36.2853 PRESSURE: 942750 461.286 -552.966 -116.207 -552.966 129.069 170.07 -116.207 170.07 245.843 GPRESSURE: 942750 495.943 -382.159 -122.898 -393.294 106.331 183.999 -83.8127 257.197 323.511 PRESSAVG: 942750 258.278 -47.7407 -75.5833 -47.7407 81.744 16.5467 -75.5833 16.5467 51.558 GPRESSAVG: 942750 261.492 -51.8168 -75.817 -30.155 80.2643 10.1161 -69.0683 21.4006 55.5412 ENERGY: 942750 2866.1398 12478.8704 6529.9195 259.9447 -121157.8659 1620.3164 0.0000 0.0000 32012.5913 -65390.0838 311.7338 -65168.6622 -65166.5253 310.5302 278.7325 308.5951 459771.5177 130.5266 132.4327 PRESSURE: 942800 47.3797 -39.8534 -143.749 -39.8534 312.196 84.8755 -143.749 84.8755 -180.614 GPRESSURE: 942800 -28.1563 -157.618 -11.0578 -12.5208 329.054 13.3269 -356.124 155.303 -66.1406 PRESSAVG: 942800 64.4365 -51.9863 -72.3419 -51.9863 98.9956 61.7431 -72.3419 61.7431 21.2561 GPRESSAVG: 942800 73.655 -58.6314 -66.8619 -49.9633 102.481 72.6804 -85.9094 58.0937 10.5924 ENERGY: 942800 2877.6087 12468.0284 6523.1951 266.5922 -120804.9832 1513.2763 0.0000 0.0000 31865.0866 -65291.1960 310.2974 -65071.2416 -65063.0969 311.1485 59.6538 78.2522 460169.4321 61.5628 62.2428 PRESSURE: 942850 488.347 -136.767 -55.9486 -136.767 -222.975 165.689 -55.9486 165.689 -113.805 GPRESSURE: 942850 422.977 -139.345 13.1689 -64.8564 -92.4828 65.9411 -150.474 138.889 -148.16 PRESSAVG: 942850 -36.8148 -70.4801 -39.6742 -70.4801 -76.3818 -79.8371 -39.6742 -79.8371 -178.731 GPRESSAVG: 942850 -43.4657 -63.8436 -48.8506 -86.9028 -75.1821 -90.8824 -41.9344 -73.3551 -172.403 ENERGY: 942850 2943.9277 12640.3595 6495.1519 266.0745 -120730.1293 1287.5093 0.0000 0.0000 31872.7875 -65224.3187 310.3724 -65003.5657 -64997.6935 310.1343 50.5220 60.7780 460196.9129 -97.3093 -97.0170 PRESSURE: 942900 119.103 104.698 176.839 104.698 60.4503 -74.7206 176.839 -74.7206 -70.8414 GPRESSURE: 942900 134.515 157.72 112.12 36.3135 127.807 2.09261 440.553 47.7627 -77.2608 PRESSAVG: 942900 -20.0236 18.4643 49.0189 18.4643 -107.46 -118.406 49.0189 -118.406 39.083 GPRESSAVG: 942900 -21.8568 24.9822 49.4334 15.9821 -104.522 -108.116 54.978 -118.959 42.2716 ENERGY: 942900 2859.8121 12336.6926 6522.4567 251.4707 -120874.6891 1484.3116 0.0000 0.0000 32069.0463 -65350.8992 312.2836 -65128.6530 -65128.1034 311.2551 36.2372 61.6870 460753.6644 -29.4669 -28.0357 PRESSURE: 942950 -645.325 -41.3856 264.484 -41.3856 -163.417 -166.179 264.484 -166.179 -362.876 GPRESSURE: 942950 -603.947 -27.8974 181.615 96.8458 -172.739 -282.342 90.7687 -109.216 -340.396 PRESSAVG: 942950 40.1538 -3.08392 -21.495 -3.08392 125.847 63.6014 -21.495 63.6014 13.9215 GPRESSAVG: 942950 43.6793 -3.8123 -29.8892 10.1276 121.957 43.8956 -22.1622 71.0415 22.5816 ENERGY: 942950 2842.1012 12505.8432 6472.7968 263.7602 -120654.1087 1276.3928 0.0000 0.0000 31892.7591 -65400.4553 310.5669 -65179.7424 -65174.5405 310.2501 -390.5392 -372.3607 461034.9001 59.9740 62.7394 PRESSURE: 943000 28.8422 12.9033 -309.374 12.9033 101.762 -53.0263 -309.374 -53.0263 -0.631907 GPRESSURE: 943000 118.668 -117.484 -232.726 -30.1103 21.0239 -12.903 -269.967 -56.6826 46.4512 PRESSAVG: 943000 -13.4736 -12.8872 -112.638 -12.8872 19.4702 23.513 -112.638 23.513 -38.7299 GPRESSAVG: 943000 -7.07639 -14.209 -109.868 -5.98626 14.5278 40.4057 -106.062 9.53344 -42.674 TIMING: 943000 CPU: 5512.38, 0.0288891/step Wall: 5512.38, 0.0288891/step, 0.47346 hours remaining, 81900 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 943000 2880.3116 12575.8872 6512.2505 242.3155 -120554.6868 1310.4681 0.0000 0.0000 31583.4265 -65450.0274 307.5547 -65226.7308 -65231.5689 310.2424 43.3243 62.0477 460447.9342 -10.9111 -11.7409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 943000 WRITING COORDINATES TO DCD FILE AT STEP 943000 WRITING COORDINATES TO RESTART FILE AT STEP 943000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 943000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 943050 -157.171 -96.8288 -45.2371 -96.8288 31.8951 204.423 -45.2371 204.423 411.863 GPRESSURE: 943050 -173.788 -313.573 -0.18394 -156.69 140.227 322.893 -120.422 353.782 410.897 PRESSAVG: 943050 -243.327 -81.4442 -44.3201 -81.4442 -39.1452 0.115535 -44.3201 0.115535 5.76013 GPRESSAVG: 943050 -255.637 -81.7934 -35.5551 -94.6978 -30.4956 6.82909 -59.9535 9.4279 8.61787 ENERGY: 943050 2910.2937 12360.3467 6571.1172 260.6112 -120899.5019 1450.2810 0.0000 0.0000 31951.0196 -65395.8325 311.1342 -65176.4102 -65168.6750 309.9986 95.5291 125.7787 459501.1002 -92.2372 -92.5049 PRESSURE: 943100 -48.3545 -116.863 55.0809 -116.863 -229.999 6.60493 55.0809 6.60493 -369.385 GPRESSURE: 943100 39.3449 -45.2816 96.217 -97.1973 -303.863 44.7417 58.8017 10.1309 -288.96 PRESSAVG: 943100 -64.5745 -72.981 -63.372 -72.981 -41.6022 -28.4662 -63.372 -28.4662 -16.2937 GPRESSAVG: 943100 -60.6309 -70.9773 -76.825 -63.0874 -42.2874 -36.5351 -50.522 -23.1065 -20.8581 ENERGY: 943100 2920.2699 12533.5874 6570.7389 244.7693 -120737.6091 1301.8103 0.0000 0.0000 31812.2091 -65354.2242 309.7825 -65131.1000 -65136.0754 310.4479 -215.9129 -184.4930 460424.9773 -40.8234 -41.2588 PRESSURE: 943150 -42.1835 129.201 139.621 129.201 47.3655 -170.667 139.621 -170.667 -190.146 GPRESSURE: 943150 125.034 150.229 177.928 240.407 -58.5993 -91.0843 67.9156 -211.124 -172.021 PRESSAVG: 943150 -39.4069 52.3753 -46.2143 52.3753 -67.4357 -72.6554 -46.2143 -72.6554 -149.413 GPRESSAVG: 943150 -35.9422 59.8457 -43.3945 59.9476 -70.0414 -78.4824 -38.4426 -73.1516 -149.494 ENERGY: 943150 2876.1855 12494.7803 6548.0418 271.6266 -120788.5100 1315.7915 0.0000 0.0000 31857.5430 -65424.5411 310.2240 -65203.9844 -65195.7798 311.0257 -61.6548 -35.1954 460901.6322 -85.4184 -85.1592 PRESSURE: 943200 -74.5732 149.482 60.5172 149.482 -385.176 64.3269 60.5172 64.3269 -226.428 GPRESSURE: 943200 -148.24 211.7 -170.514 5.52143 -214.73 5.58651 151.145 39.8555 -266.924 PRESSAVG: 943200 -133.962 -5.96725 -61.1307 -5.96725 -273.282 -91.1876 -61.1307 -91.1876 -22.7383 GPRESSAVG: 943200 -133.797 -9.21363 -63.0825 -4.73421 -270.883 -90.7667 -68.3485 -89.7086 -20.9334 ENERGY: 943200 2905.2069 12462.0253 6516.9305 261.7234 -120601.3663 1301.0128 0.0000 0.0000 31732.1353 -65422.3320 309.0028 -65202.3695 -65193.3387 309.7324 -228.7259 -209.9648 461157.4554 -143.3274 -141.8714 PRESSURE: 943250 -346.704 -102.746 -299.732 -102.746 240.73 247.618 -299.732 247.618 240.45 GPRESSURE: 943250 -290.051 -84.2469 -307.688 -84.0346 245.128 298.894 -226.888 129.214 223.807 PRESSAVG: 943250 -148.571 46.9568 -48.1052 46.9568 -110.22 100.164 -48.1052 100.164 -59.927 GPRESSAVG: 943250 -150.743 45.7478 -43.1753 48.4381 -109.881 101.289 -45.5776 103.143 -59.4165 ENERGY: 943250 2875.8610 12473.0003 6576.4468 260.6970 -120823.0764 1405.5990 0.0000 0.0000 31785.0725 -65446.3997 309.5183 -65222.2367 -65233.3975 309.3154 44.8255 59.6281 460903.8188 -106.2394 -106.6805 PRESSURE: 943300 -2.45768 -154.577 -398.241 -154.577 -467.147 81.2069 -398.241 81.2069 -223.667 GPRESSURE: 943300 -23.2747 -137.495 -525.769 -43.3372 -445.272 12.8783 -334.54 179.369 -185.346 PRESSAVG: 943300 -183.177 13.483 23.9032 13.483 -246.123 -3.09767 23.9032 -3.09767 22.0129 GPRESSAVG: 943300 -178.237 7.12186 26.5064 14.4144 -255.463 -3.48758 20.8789 -1.25517 24.6629 ENERGY: 943300 2837.4931 12486.9888 6554.0811 237.7556 -120631.3946 1351.9537 0.0000 0.0000 31693.6506 -65469.4717 308.6280 -65245.9242 -65256.9184 309.9757 -231.0904 -217.9642 462211.6851 -135.7624 -136.3455 PRESSURE: 943350 -285.396 26.8853 -327.03 26.8853 -337.367 181.725 -327.03 181.725 431.342 GPRESSURE: 943350 -160.255 -18.3517 -106.118 39.0461 -287.549 79.6598 -344.632 265.201 393.961 PRESSAVG: 943350 -160.539 -3.18208 14.1787 -3.18208 -474.241 124.499 14.1787 124.499 -69.3935 GPRESSAVG: 943350 -165.097 12.118 9.69275 -8.36532 -464.075 120.687 24.6726 124.023 -68.658 ENERGY: 943350 2868.0423 12515.7284 6554.7290 252.7942 -120956.1029 1506.8649 0.0000 0.0000 31769.8870 -65488.0571 309.3704 -65266.9126 -65267.4049 309.4465 -63.8069 -17.9476 461850.1080 -234.7244 -232.6100 PRESSURE: 943400 170.251 301.681 264.146 301.681 -174.669 -130.312 264.146 -130.312 199.818 GPRESSURE: 943400 158.233 325.342 100.141 116.331 -157.973 -125.306 273.74 -22.3437 328.017 PRESSAVG: 943400 -40.082 -50.6422 -47.067 -50.6422 -183.345 -40.7328 -47.067 -40.7328 26.5725 GPRESSAVG: 943400 -39.5872 -66.5881 -50.3826 -47.1927 -179.793 -30.9138 -52.3939 -45.9636 23.8454 ENERGY: 943400 2866.4984 12429.3637 6514.1846 252.4360 -121041.8987 1492.6735 0.0000 0.0000 31977.9146 -65508.8280 311.3961 -65288.0082 -65286.8880 309.3556 65.1333 109.4258 461657.1990 -65.6181 -65.1784 PRESSURE: 943450 228.817 -119.958 -45.1557 -119.958 -18.2861 -110.553 -45.1557 -110.553 -149.083 GPRESSURE: 943450 194.146 -18.8521 -56.4523 -189.149 -14.8653 -170.551 -6.5762 -23.2625 -60.9789 PRESSAVG: 943450 -127.532 2.97838 -99.5447 2.97838 -385.981 -47.0039 -99.5447 -47.0039 4.33671 GPRESSAVG: 943450 -130.666 0.358977 -89.8772 3.76523 -384.166 -60.7424 -105.766 -33.1954 5.38803 ENERGY: 943450 2818.6604 12462.0907 6567.3317 236.6421 -120715.7748 1323.1826 0.0000 0.0000 31887.0188 -65420.8484 310.5110 -65199.7573 -65198.5800 310.4500 20.4827 39.4340 461075.1661 -169.7255 -169.8148 PRESSURE: 943500 -310.909 -350.059 -148.428 -350.059 -444.242 81.7555 -148.428 81.7555 390.004 GPRESSURE: 943500 -245.375 -249.955 -49.5768 -302.121 -349.02 49.8288 -194.932 69.2687 278.856 PRESSAVG: 943500 -39.9428 -4.10213 -158.172 -4.10213 17.2344 20.2608 -158.172 20.2608 -32.3646 GPRESSAVG: 943500 -41.5455 -0.146252 -161.324 -11.2229 20.1368 24.7208 -157.515 13.9534 -29.8493 TIMING: 943500 CPU: 5526.91, 0.0290679/step Wall: 5526.91, 0.0290679/step, 0.472353 hours remaining, 81761 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 943500 2867.0663 12453.7303 6628.2125 257.8188 -120870.2026 1315.4436 0.0000 0.0000 31911.2812 -65436.6500 310.7473 -65218.8145 -65203.2525 309.5021 -121.7155 -105.1794 460757.0666 -18.3577 -17.0860 PRESSURE: 943550 -193.957 -42.5241 22.8811 -42.5241 64.0252 385.475 22.8811 385.475 199.323 GPRESSURE: 943550 -131.684 29.4642 -75.7678 -114.305 123.122 273.965 161.641 202.549 220.088 PRESSAVG: 943550 20.1071 -2.32355 -75.7896 -2.32355 -207.888 -39.2716 -75.7896 -39.2716 17.1276 GPRESSAVG: 943550 17.9081 3.59834 -80.6624 3.001 -199.71 -32.3774 -64.1948 -43.3669 19.4368 ENERGY: 943550 2889.9338 12446.4878 6523.8197 241.4271 -120938.9712 1486.8530 0.0000 0.0000 31930.6458 -65419.8041 310.9358 -65193.7910 -65208.8338 310.4957 23.1302 70.5087 461237.5895 -56.8844 -54.1217 PRESSURE: 943600 0.600627 133.742 -227.884 133.742 -101.832 381.394 -227.884 381.394 -599.325 GPRESSURE: 943600 -32.9667 105.233 -213.721 -7.09865 -86.5298 310.856 -186.413 350.812 -555.983 PRESSAVG: 943600 58.7599 4.61408 44.9868 4.61408 -163.304 -5.75253 44.9868 -5.75253 -68.5197 GPRESSAVG: 943600 65.9195 -1.71171 43.8347 0.461041 -167.732 -9.09247 35.7739 -17.8791 -65.1557 ENERGY: 943600 2880.4442 12397.8110 6543.4231 250.0076 -120637.1368 1241.9741 0.0000 0.0000 31935.2254 -65388.2514 310.9804 -65168.0221 -65161.7879 310.3586 -233.5188 -225.1599 461503.3142 -57.6878 -55.6562 PRESSURE: 943650 -5.82938 -130.863 -112.411 -130.863 139.277 -246.381 -112.411 -246.381 -384.771 GPRESSURE: 943650 -13.2203 -91.9628 -129.345 -86.8318 122.53 -74.3517 -62.6068 -292.213 -327.516 PRESSAVG: 943650 -46.3688 66.8998 5.08446 66.8998 -187.495 27.5097 5.08446 27.5097 -25.1267 GPRESSAVG: 943650 -47.9672 65.077 11.0638 73.3851 -193.783 27.7386 -5.52102 27.553 -22.8906 ENERGY: 943650 2851.3085 12404.6576 6559.1220 261.7817 -121011.2603 1575.7540 0.0000 0.0000 31910.4435 -65448.1931 310.7391 -65229.1989 -65219.4887 310.4471 -83.7743 -72.7352 461088.3244 -86.3301 -88.2135 PRESSURE: 943700 -203.124 49.4593 -121.741 49.4593 -202.826 41.9819 -121.741 41.9819 73.28 GPRESSURE: 943700 -180.638 -20.6637 -74.0007 84.7906 -107.054 -6.11815 -2.61441 -86.0561 50.9766 PRESSAVG: 943700 -86.3837 -26.5399 -39.9669 -26.5399 -28.2487 4.14682 -39.9669 4.14682 -19.1605 GPRESSAVG: 943700 -93.9798 -19.9379 -41.7253 -17.8431 -23.2452 -4.90404 -26.6971 6.72624 -16.0879 ENERGY: 943700 2882.3921 12523.3150 6491.6528 264.1161 -120634.0280 1231.9670 0.0000 0.0000 31794.9144 -65445.6705 309.6141 -65223.7367 -65224.8544 310.3938 -110.8902 -78.9051 460870.2773 -44.5976 -44.4377 PRESSURE: 943750 232.521 -67.1108 334.301 -67.1108 -124.54 -223.784 334.301 -223.784 -37.3989 GPRESSURE: 943750 262.075 7.52501 106.343 -68.9888 -90.3749 -271.647 278.281 -170.502 -42.8351 PRESSAVG: 943750 92.6522 37.3888 -45.9603 37.3888 -127.758 -16.3362 -45.9603 -16.3362 11.7105 GPRESSAVG: 943750 92.7903 31.0494 -42.8391 31.2775 -126.174 -22.6618 -45.2865 -9.47046 10.0344 ENERGY: 943750 2915.8542 12461.7391 6567.8829 264.2739 -120909.2743 1545.6828 0.0000 0.0000 31690.4737 -65463.3677 308.5971 -65239.0333 -65251.0770 310.6107 23.5273 42.9549 460158.6305 -7.7983 -7.7832 PRESSURE: 943800 335.041 143.82 -178.124 143.82 287.32 157.447 -178.124 157.447 547.53 GPRESSURE: 943800 365.611 179.93 -182.103 109.892 200.874 136.535 -172.446 257.888 668.532 PRESSAVG: 943800 84.5451 57.418 -30.8104 57.418 -50.7489 -4.75009 -30.8104 -4.75009 8.69816 GPRESSAVG: 943800 86.4934 48.5043 -28.8778 59.6634 -49.9183 -1.90014 -32.9292 -10.804 11.0842 ENERGY: 943800 2848.3583 12464.8224 6587.4865 248.5018 -121062.7373 1723.9927 0.0000 0.0000 31728.6365 -65460.9392 308.9687 -65239.7390 -65238.8109 309.5032 389.9639 411.6725 459390.4477 14.1648 15.8864 PRESSURE: 943850 -250.243 447.393 -65.4058 447.393 -174.694 55.1574 -65.4058 55.1574 26.8962 GPRESSURE: 943850 -295.645 414.172 -89.0826 435.534 -73.3623 93.0943 -54.3916 35.724 -21.9453 PRESSAVG: 943850 203.838 34.3077 13.5737 34.3077 59.5015 74.2794 13.5737 74.2794 121.615 GPRESSAVG: 943850 195.285 46.3975 4.31025 33.3202 63.1873 82.3693 18.4536 73.3412 125.529 ENERGY: 943850 2908.5046 12401.6843 6548.8157 255.5969 -120868.5186 1418.6890 0.0000 0.0000 31821.1406 -65514.0876 309.8695 -65292.3530 -65294.0632 310.5069 -132.6802 -130.3176 460316.6953 128.3181 128.0004 PRESSURE: 943900 -472.082 -196.115 30.5928 -196.115 -299.001 218.167 30.5928 218.167 -398.371 GPRESSURE: 943900 -331.184 -110.89 100.197 -142.834 -313.374 226.544 -21.5091 266.104 -487.704 PRESSAVG: 943900 18.9468 -6.91838 -62.0182 -6.91838 -100.425 19.6591 -62.0182 19.6591 -16.8388 GPRESSAVG: 943900 24.9369 1.06072 -44.5906 -6.45593 -103.809 12.8221 -65.4361 21.5391 -19.6716 ENERGY: 943900 2942.5283 12532.7931 6498.9523 275.8028 -120591.5583 1163.1360 0.0000 0.0000 31705.3020 -65473.0437 308.7415 -65252.4817 -65254.1533 309.4767 -389.8179 -377.4206 460714.3558 -32.7723 -32.8477 PRESSURE: 943950 376.643 154.83 -189.397 154.83 -275.464 -219.909 -189.397 -219.909 292.892 GPRESSURE: 943950 444.895 24.885 -131.474 25.561 -155.89 -202.073 -139.393 -166.69 159.07 PRESSAVG: 943950 110.735 54.6614 -37.7543 54.6614 29.0179 37.1051 -37.7543 37.1051 34.0113 GPRESSAVG: 943950 112.977 47.0764 -52.2654 49.5844 31.9277 36.1083 -34.5954 37.2657 34.3674 ENERGY: 943950 2875.1792 12337.8287 6515.3204 269.5674 -121151.2922 1748.9830 0.0000 0.0000 32014.2048 -65390.2087 311.7495 -65169.8504 -65168.1991 310.4045 131.3570 149.3583 459445.0388 57.9215 59.7572 WRITING COORDINATES TO DCD FILE AT STEP 944000 WRITING COORDINATES TO RESTART FILE AT STEP 944000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 944000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 944000 164.876 20.947 -189.899 20.947 125.021 -166.919 -189.899 -166.919 438.424 GPRESSURE: 944000 233.343 48.1627 -248.254 63.6437 111.402 -246.051 -261.66 -216.778 489.209 PRESSAVG: 944000 158.646 97.5012 -77.5944 97.5012 -189.662 -17.5093 -77.5944 -17.5093 3.87617 GPRESSAVG: 944000 155.252 97.5062 -82.0004 92.5617 -190.188 -15.5172 -76.8485 -14.4965 10.1731 TIMING: 944000 CPU: 5541.35, 0.0288871/step Wall: 5541.35, 0.0288871/step, 0.465404 hours remaining, 81922 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 944000 2863.6812 12372.6406 6554.8924 260.4151 -120715.0842 1282.8836 0.0000 0.0000 31969.0889 -65411.4824 311.3102 -65192.0540 -65185.9022 310.4937 242.7737 277.9847 460293.0475 -9.0467 -8.2543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 944000 PRESSURE: 944050 273.804 228.905 164.473 228.905 242.03 37.4485 164.473 37.4485 320.031 GPRESSURE: 944050 305.552 184.071 14.662 195.964 322.074 -16.8582 125.938 87.1716 278.434 PRESSAVG: 944050 -68.6182 81.3381 -73.4187 81.3381 -65.9258 35.6157 -73.4187 35.6157 -45.1415 GPRESSAVG: 944050 -66.1496 89.1727 -72.6575 92.6795 -69.3931 37.392 -76.1344 37.418 -44.2221 ENERGY: 944050 2832.3426 12460.7556 6549.8080 249.7655 -120774.0906 1409.8865 0.0000 0.0000 31944.0189 -65327.5135 311.0661 -65109.9852 -65097.2429 310.1157 278.6217 302.0202 460571.5108 -59.8952 -59.9216 PRESSURE: 944100 -195.591 116.287 200.126 116.287 -377.968 117.3 200.126 117.3 -211.274 GPRESSURE: 944100 -234.392 79.3818 230.29 98.6358 -302.189 71.3636 101.349 93.5622 -185.21 PRESSAVG: 944100 114.489 77.7487 42.1626 77.7487 -294.43 74.2238 42.1626 74.2238 19.6487 GPRESSAVG: 944100 115.099 78.7107 42.9718 66.8975 -289.736 74.2961 38.2688 61.0979 19.8142 ENERGY: 944100 2936.0524 12392.6392 6561.5383 263.1164 -121064.3179 1530.6952 0.0000 0.0000 32164.2009 -65216.0755 313.2102 -64995.4533 -64994.2415 311.2715 -261.6111 -240.5973 460931.7321 -53.4307 -51.6079 PRESSURE: 944150 -77.7133 193.656 51.8753 193.656 -147.032 -281.956 51.8753 -281.956 -201.781 GPRESSURE: 944150 -93.233 144.396 51.0435 124.469 -163.186 -293.944 -115.582 -219.554 -176.785 PRESSAVG: 944150 -129.904 -5.29488 -46.4948 -5.29488 -105.826 115.406 -46.4948 115.406 -147.134 GPRESSAVG: 944150 -129.485 -27.5547 -47.5211 6.41809 -110.263 119.909 -39.8742 122.599 -145.104 ENERGY: 944150 2981.1725 12498.3767 6565.6338 257.6125 -120757.0464 1365.6163 0.0000 0.0000 31872.2232 -65216.4114 310.3669 -64995.3431 -64993.9822 311.5466 -142.1754 -144.4012 461578.5346 -127.6214 -128.2840 PRESSURE: 944200 100.834 20.9277 -191.177 20.9277 15.3383 -90.8105 -191.177 -90.8105 107.136 GPRESSURE: 944200 -19.0054 -1.20316 -163.889 120.599 171.416 -104.871 -265.71 -193.196 143.485 PRESSAVG: 944200 -88.3205 141.82 -133.706 141.82 -125.352 -159.674 -133.706 -159.674 140.962 GPRESSAVG: 944200 -94.2656 150.522 -130.641 132.04 -123 -163.886 -127.909 -170.338 140.916 ENERGY: 944200 2926.7051 12600.4777 6562.5950 265.6089 -120827.7380 1429.8383 0.0000 0.0000 31856.3089 -65186.2041 310.2120 -64962.4684 -64969.2174 311.3657 74.4360 98.6319 461261.2246 -24.2371 -25.4498 PRESSURE: 944250 -100.666 -111.833 -257.782 -111.833 264.695 -10.6916 -257.782 -10.6916 239.559 GPRESSURE: 944250 -36.0689 -86.2269 -214.377 -171.864 215.196 75.6068 -370.863 90.577 250.301 PRESSAVG: 944250 -135.768 -38.1732 -14.5023 -38.1732 -230.291 -103.099 -14.5023 -103.099 -50.2568 GPRESSAVG: 944250 -135.404 -42.7736 -8.92955 -38.6225 -230.737 -85.0333 -27.0376 -108.645 -49.311 ENERGY: 944250 2850.6181 12613.0071 6502.7367 269.9664 -121046.9226 1732.1975 0.0000 0.0000 31761.4938 -65316.9030 309.2887 -65094.7396 -65094.6120 310.4034 134.5293 143.1428 460786.5857 -138.7720 -138.4841 PRESSURE: 944300 68.0174 44.8992 -25.0547 44.8992 148.125 159.466 -25.0547 159.466 -392.736 GPRESSURE: 944300 55.2736 171.289 -8.8684 126.243 157.326 152.064 -149.373 69.0854 -351.927 PRESSAVG: 944300 60.9506 8.89002 -123.662 8.89002 107.876 -76.6386 -123.662 -76.6386 -121.682 GPRESSAVG: 944300 60.5698 3.98053 -127.431 9.633 110.975 -83.7026 -125.958 -67.9462 -122.902 ENERGY: 944300 2923.0197 12477.8966 6533.0039 259.9428 -120964.5033 1463.7490 0.0000 0.0000 32079.8069 -65227.0845 312.3884 -65008.5744 -64993.9109 311.3403 -58.8645 -46.4428 461782.2672 15.7148 16.2143 PRESSURE: 944350 -656.984 -77.4703 -277.692 -77.4703 -370.605 48.1192 -277.692 48.1192 158.44 GPRESSURE: 944350 -462.811 18.9585 -301.426 -29.6756 -459.986 -25.8136 -330.953 111.935 136.214 PRESSAVG: 944350 18.3661 -12.2268 -138.569 -12.2268 -22.4615 -38.4082 -138.569 -38.4082 137.065 GPRESSAVG: 944350 24.7731 -7.3589 -145.187 -6.89012 -41.1485 -42.293 -132.644 -44.7543 142.794 ENERGY: 944350 2947.3075 12524.0706 6568.8121 245.2569 -120703.5910 1320.1100 0.0000 0.0000 31936.0981 -65161.9358 310.9889 -64940.7520 -64935.4815 311.8199 -289.7165 -262.1942 461006.7802 44.3231 42.1396 LDB: TIME 5559.59 LOAD: AVG 2.65026 MAX 2.74663 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.808641 LDB: TIME 5559.59 LOAD: AVG 2.65026 MAX 2.70322 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.808641 PRESSURE: 944400 22.1414 163.497 -399.092 163.497 -47.9984 297.662 -399.092 297.662 361.869 GPRESSURE: 944400 -49.4476 116.235 -334.313 187.976 20.4475 154.136 -370.859 286.673 382.445 PRESSAVG: 944400 -130.14 121.345 -61.514 121.345 -195.6 28.7932 -61.514 28.7932 -62.3276 GPRESSAVG: 944400 -124.887 128.274 -51.6238 112.684 -195.05 28.0744 -63.8907 36.2743 -64.5286 ENERGY: 944400 2831.2715 12427.2340 6487.7979 274.8506 -120821.4621 1470.5056 0.0000 0.0000 32006.0892 -65323.7133 311.6705 -65101.3343 -65101.7319 311.1838 112.0039 117.8150 460729.6027 -129.3557 -128.1554 PRESSURE: 944450 -192.17 61.362 460.631 61.362 -137.887 -153.671 460.631 -153.671 -1.62116 GPRESSURE: 944450 -181.211 88.7151 317.245 117.009 -38.3848 -213.612 421.65 -242.776 -21.9575 PRESSAVG: 944450 -132.338 79.8336 41.7578 79.8336 -220.531 -17.3821 41.7578 -17.3821 89.8825 GPRESSAVG: 944450 -148.711 72.6294 48.8546 88.1673 -211.741 -24.1848 27.6535 -20.8897 91.3527 ENERGY: 944450 2883.4902 12445.9172 6543.1609 259.2631 -120801.7379 1233.5959 0.0000 0.0000 32088.9762 -65347.3344 312.4776 -65122.2448 -65137.5061 310.2469 -110.5594 -80.5179 460810.6204 -87.6621 -89.6995 PRESSURE: 944500 -56.5838 -2.17982 210.723 -2.17982 -381.965 11.525 210.723 11.525 152.487 GPRESSURE: 944500 30.4044 -30.7659 229.43 -12.696 -273.624 -48.9561 246.542 -134.533 60.5704 PRESSAVG: 944500 -73.0927 17.0955 43.0292 17.0955 -147.018 -228.313 43.0292 -228.313 -17.9772 GPRESSAVG: 944500 -59.0826 17.9812 21.9581 17.9323 -156.819 -215.199 51.2993 -231.997 -20.2015 TIMING: 944500 CPU: 5555.72, 0.0287394/step Wall: 5555.72, 0.0287394/step, 0.459032 hours remaining, 81780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 944500 2839.7568 12476.3444 6496.7840 257.0471 -120908.6913 1580.0035 0.0000 0.0000 31962.1963 -65296.5593 311.2431 -65075.6043 -65073.2023 311.3266 -95.3540 -60.8829 461320.7096 -79.3628 -78.7011 PRESSURE: 944550 -8.6638 75.3434 48.5551 75.3434 443.048 285.206 48.5551 285.206 58.6998 GPRESSURE: 944550 -8.46533 5.63462 -152.988 21.8566 468.255 328.198 58.2206 196.967 123.412 PRESSAVG: 944550 -3.39038 -21.8763 136.045 -21.8763 -16.7053 -6.97317 136.045 -6.97317 7.14126 GPRESSAVG: 944550 -6.82962 -22.3683 137.946 -27.9975 -11.6905 -8.49549 139.147 -2.81329 7.12698 ENERGY: 944550 2903.1898 12484.9881 6595.2124 255.1222 -121191.6841 1614.3844 0.0000 0.0000 32019.6124 -65319.1748 311.8022 -65096.4928 -65100.3762 311.0652 164.3613 194.4005 461094.1417 -4.3181 -3.7977 PRESSURE: 944600 122.105 -222.246 171.115 -222.246 25.0799 76.1148 171.115 76.1148 569.82 GPRESSURE: 944600 119.239 -95.5408 128.254 -218.434 121.411 97.5955 117.446 26.2821 520.048 PRESSAVG: 944600 -7.69951 -63.2824 -12.5663 -63.2824 -144.977 -129.321 -12.5663 -129.321 -14.5896 GPRESSAVG: 944600 -5.55577 -67.189 1.7483 -64.408 -144.275 -128.099 -7.89242 -137.728 -20.0676 ENERGY: 944600 2844.4756 12548.1954 6535.1727 266.5759 -121025.7258 1491.6031 0.0000 0.0000 31962.9544 -65376.7487 311.2505 -65158.8239 -65141.5325 310.4382 239.0016 253.5660 460984.6589 -55.7554 -56.6328 PRESSURE: 944650 -526.576 -207.97 -86.61 -207.97 -206.629 66.4859 -86.61 66.4859 -702.755 GPRESSURE: 944650 -565.162 -124.021 -247.861 -143.167 -243.903 -8.86407 -9.718 96.1511 -555.785 PRESSAVG: 944650 -201.82 24.1426 -112.799 24.1426 -155.1 -26.0012 -112.799 -26.0012 -103.027 GPRESSAVG: 944650 -201.277 35.7621 -111.817 29.2757 -162.008 -29.9641 -125.2 -35.379 -98.1931 ENERGY: 944650 2950.3114 12459.0866 6601.0296 260.5223 -120727.3818 1127.9636 0.0000 0.0000 31951.6293 -65376.8389 311.1402 -65157.0005 -65145.3845 310.0391 -478.6534 -454.9503 461182.2363 -153.3156 -153.8262 PRESSURE: 944700 89.8909 49.594 106.549 49.594 -435.647 -51.6162 106.549 -51.6162 -534.023 GPRESSURE: 944700 59.1002 -87.018 116.927 229.518 -402.245 -42.6644 115.312 59.6809 -498.442 PRESSAVG: 944700 11.3612 30.684 -13.9515 30.684 -159.517 41.8284 -13.9515 41.8284 -109.333 GPRESSAVG: 944700 6.99238 22.1932 -13.3477 30.7911 -164.324 43.2601 -2.95756 61.9251 -102.828 ENERGY: 944700 2949.0361 12641.3289 6559.8881 278.6792 -121081.5176 1517.4228 0.0000 0.0000 31722.4799 -65412.6827 308.9088 -65187.6241 -65196.2847 310.6261 -293.2597 -280.5291 461426.2317 -85.8294 -86.7199 PRESSURE: 944750 216.133 55.9787 195.294 55.9787 227.856 -85.8175 195.294 -85.8175 289.195 GPRESSURE: 944750 247.712 -119.837 291.055 54.7793 292.724 -103.487 208.506 -31.8116 281.396 PRESSAVG: 944750 -153.798 -24.731 12.7576 -24.731 -53.7028 6.06347 12.7576 6.06347 16.9627 GPRESSAVG: 944750 -153.007 -32.6307 22.1207 -17.9123 -53.036 9.59731 5.36582 -4.66954 13.1885 ENERGY: 944750 2879.8184 12622.7459 6589.8953 280.9224 -120976.1413 1547.3507 0.0000 0.0000 31966.6914 -65088.7171 311.2869 -64863.3625 -64873.0644 311.5391 244.3946 273.9440 461214.5845 -63.5128 -64.2848 PRESSURE: 944800 -480.446 -59.7035 -36.3549 -59.7035 -445.538 36.4487 -36.3549 36.4487 -778.428 GPRESSURE: 944800 -503.163 93.4135 34.4162 8.85971 -517.333 56.5732 -177.759 79.4487 -614.36 PRESSAVG: 944800 -74.4132 -23.5658 7.40372 -23.5658 -55.0008 18.5938 7.40372 18.5938 12.5553 GPRESSAVG: 944800 -77.3173 -14.908 4.78072 -30.6411 -58.4479 15.4191 -1.98227 27.0794 9.8486 ENERGY: 944800 2924.4167 12523.0575 6591.3704 285.1812 -120799.1922 1364.0840 0.0000 0.0000 31892.7621 -65218.3204 310.5669 -64996.8320 -64987.6907 311.5288 -568.1371 -544.9520 461381.8976 -38.9529 -41.9722 PRESSURE: 944850 -60.6984 -72.385 99.8508 -72.385 -203.982 146.267 99.8508 146.267 -111.444 GPRESSURE: 944850 -169.36 -73.7681 152.766 -133.785 -109.86 138.909 19.3753 80.885 -122.702 PRESSAVG: 944850 -164.444 5.92748 86.7216 5.92748 -285.959 165.505 86.7216 165.505 -81.9723 GPRESSAVG: 944850 -161.927 7.64195 74.1704 -0.532398 -283.659 158.989 85.5668 182.13 -85.1345 ENERGY: 944850 2958.0924 12579.7344 6484.8001 279.9360 -120797.7417 1407.5155 0.0000 0.0000 31975.2076 -65112.4557 311.3698 -64889.2350 -64886.4437 311.8213 -125.3748 -133.9743 460449.5090 -177.4586 -176.9071 PRESSURE: 944900 -203.458 -86.7979 -92.323 -86.7979 -20.9879 87.7665 -92.323 87.7665 634.448 GPRESSURE: 944900 -112.106 -94.3187 -113.341 -124.264 61.2395 46.8666 -76.97 -126.048 499.95 PRESSAVG: 944900 -83.304 37.6852 -69.7083 37.6852 -84.5762 32.0363 -69.7083 32.0363 -7.96141 GPRESSAVG: 944900 -89.3671 22.9276 -69.7142 46.0732 -83.1291 41.9778 -72.0784 12.2399 -7.4622 ENERGY: 944900 2962.4202 12461.3196 6581.5119 288.3872 -121066.8651 1529.3970 0.0000 0.0000 32146.0398 -65097.7894 313.0333 -64873.6353 -64872.8392 311.9048 136.6675 149.6943 459989.1060 -58.6139 -59.9861 PRESSURE: 944950 -346.852 -422.929 -67.0907 -422.929 15.2317 -242.325 -67.0907 -242.325 -237.227 GPRESSURE: 944950 -386.679 -289.395 -252.384 -303.781 28.377 -204.799 -73.3626 39.8253 -155.659 PRESSAVG: 944950 -153.121 67.1471 70.1535 67.1471 -86.2509 -52.6915 70.1535 -52.6915 5.64279 GPRESSAVG: 944950 -150.822 80.5558 63.385 59.4225 -87.8928 -63.043 75.4613 -37.5158 2.39693 ENERGY: 944950 2922.8705 12630.2339 6554.2663 255.7607 -120779.9275 1329.5095 0.0000 0.0000 31996.7591 -65090.5275 311.5797 -64866.3255 -64863.5124 312.5960 -189.6156 -171.3205 460381.5333 -77.9096 -78.7727 PRESSURE: 945000 177.294 30.5373 196.605 30.5373 249.535 114.025 196.605 114.025 -35.1532 GPRESSURE: 945000 116.355 -10.8441 232.322 -38.3032 263.529 68.5169 92.3252 65.1124 51.492 PRESSAVG: 945000 -175.601 18.5543 -24.5163 18.5543 -74.9281 -178.704 -24.5163 -178.704 60.1585 GPRESSAVG: 945000 -188.779 7.89842 -18.9459 16.9675 -74.8715 -172.813 -42.8062 -178.195 70.1822 TIMING: 945000 CPU: 5570.05, 0.0286436/step Wall: 5570.05, 0.0286436/step, 0.453523 hours remaining, 81910 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 945000 2920.6104 12662.2155 6499.1619 274.2450 -120420.6762 1256.2192 0.0000 0.0000 31780.1736 -65028.0506 309.4706 -64801.5234 -64807.5887 311.9279 130.5588 143.7918 461130.3988 -63.4569 -64.4893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 945000 WRITING COORDINATES TO DCD FILE AT STEP 945000 WRITING COORDINATES TO RESTART FILE AT STEP 945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 945050 -239.419 104.556 -73.1536 104.556 -290.328 -115.366 -73.1536 -115.366 -155.142 GPRESSURE: 945050 -259.72 -116.978 -153.372 70.6353 -245.842 -198.203 66.7076 -8.27717 -120.56 PRESSAVG: 945050 -127.917 60.2092 85.0971 60.2092 -103.231 -18.6474 85.0971 -18.6474 -72.0356 GPRESSAVG: 945050 -122.847 52.5617 82.3397 53.9389 -107.133 -24.0299 100.779 -18.4425 -77.9395 ENERGY: 945050 2970.4318 12551.8212 6495.6714 286.4987 -120979.6845 1532.9549 0.0000 0.0000 32070.4131 -65071.8933 312.2969 -64850.4726 -64839.4332 311.9152 -228.2960 -208.7076 460521.0941 -101.0612 -102.6396 PRESSURE: 945100 4.37843 -140.821 -14.6616 -140.821 5.07471 48.5794 -14.6616 48.5794 556.425 GPRESSURE: 945100 14.7167 -63.0854 18.5871 -22.6559 144.801 8.71939 82.387 -30.5728 468.722 PRESSAVG: 945100 -31.761 -16.1268 20.9054 -16.1268 48.2801 -88.8161 20.9054 -88.8161 81.0106 GPRESSAVG: 945100 -22.9633 -2.64592 25.5828 -5.94967 45.2747 -80.1428 23.2347 -97.8027 75.5512 ENERGY: 945100 2884.7590 12669.5201 6516.5487 251.8486 -120961.3013 1535.2958 0.0000 0.0000 31958.8918 -65144.4373 311.2109 -64919.9404 -64919.7821 311.6807 188.6262 209.4133 459857.8522 32.5099 32.6209 PRESSURE: 945150 -121.752 185.162 -0.731133 185.162 -357.296 0.675062 -0.731133 0.675062 -8.30127 GPRESSURE: 945150 -106.432 79.3782 13.8374 257.654 -355.192 -48.1116 -17.1918 189.99 31.8874 PRESSAVG: 945150 77.3277 -43.0733 -47.5399 -43.0733 -28.7529 -100.253 -47.5399 -100.253 83.6655 GPRESSAVG: 945150 74.6265 -43.2762 -52.1468 -40.519 -24.5632 -99.2407 -47.7982 -85.71 85.7955 ENERGY: 945150 2959.6736 12493.5384 6537.1002 260.7252 -120841.1607 1501.8692 0.0000 0.0000 31894.3449 -65193.9093 310.5824 -64968.4169 -64975.1281 311.0530 -162.4497 -143.2456 460245.8688 44.0801 45.2863 PRESSURE: 945200 212.28 -33.56 76.8969 -33.56 -306.952 -177.286 76.8969 -177.286 114.789 GPRESSURE: 945200 214.803 -51.5441 147.615 75.2039 -343.088 -183.341 97.7175 -208.55 255.603 PRESSAVG: 945200 -39.805 -12.248 -58.5623 -12.248 -59.6025 -49.1217 -58.5623 -49.1217 -19.9493 GPRESSAVG: 945200 -44.2924 -10.8202 -59.9133 -11.9204 -54.7072 -51.5981 -58.9047 -65.2831 -26.5438 ENERGY: 945200 2893.7853 12567.6581 6538.0670 254.9104 -120634.4421 1180.7656 0.0000 0.0000 31997.5638 -65201.6919 311.5875 -64977.5274 -64977.3507 310.8587 6.7054 42.4395 459766.7862 -39.7856 -41.8478 PRESSURE: 945250 228.179 -85.3414 281.271 -85.3414 -148.145 91.4994 281.271 91.4994 170.835 GPRESSURE: 945250 324.63 56.6499 293.624 21.522 -64.7554 195.844 399.046 6.33417 69.3607 PRESSAVG: 945250 28.3398 -73.9955 49.804 -73.9955 -233.969 44.273 49.804 44.273 45.3867 GPRESSAVG: 945250 30.8665 -81.5012 51.8514 -63.1509 -241.692 37.1193 48.7018 43.9626 51.2559 ENERGY: 945250 2928.2503 12517.8280 6556.1543 249.1274 -120817.4050 1462.2963 0.0000 0.0000 32019.2920 -65084.4568 311.7991 -64858.6590 -64864.4613 311.5277 83.6229 109.7450 459554.2530 -53.4142 -53.1900 PRESSURE: 945300 -224.887 300.939 173.376 300.939 416.246 -109.077 173.376 -109.077 -96.1746 GPRESSURE: 945300 -169.918 259.701 212.389 191.776 312.788 -74.0296 135.584 -214.044 -5.36404 PRESSAVG: 945300 28.5877 -40.4914 23.3549 -40.4914 -121.317 -92.3532 23.3549 -92.3532 51.1451 GPRESSAVG: 945300 17.7375 -36.0033 19.8581 -52.3431 -119.79 -94.6133 19.1512 -79.6742 55.088 ENERGY: 945300 2856.6596 12434.2747 6548.5910 260.1598 -120788.9342 1478.2288 0.0000 0.0000 32022.3791 -65188.6413 311.8291 -64964.2405 -64965.1116 311.6641 31.7280 45.8354 460290.1132 -13.8613 -15.6549 PRESSURE: 945350 220.277 155.423 73.4016 155.423 -172.113 29.2193 73.4016 29.2193 -403.597 GPRESSURE: 945350 279.782 141.213 146.481 174.916 -233.386 -9.4618 -0.814927 59.0854 -311.696 PRESSAVG: 945350 69.5817 -39.5851 34.6406 -39.5851 -76.8699 -78.933 34.6406 -78.933 -55.978 GPRESSAVG: 945350 72.8309 -48.7362 41.125 -26.4053 -81.1747 -76.1074 42.5128 -87.5722 -56.8615 ENERGY: 945350 2900.8942 12462.7087 6567.1296 255.8263 -120914.6885 1484.4382 0.0000 0.0000 31974.2329 -65269.4586 311.3603 -65047.2863 -65041.7918 311.6021 -118.4778 -88.4333 459768.2315 -21.0887 -21.7351 PRESSURE: 945400 -28.1387 -91.2922 185.368 -91.2922 -363.135 89.1584 185.368 89.1584 -538.973 GPRESSURE: 945400 99.5541 -137.06 162.51 -60.9834 -505.77 293.488 185.95 -3.97781 -491.3 PRESSAVG: 945400 82.6634 1.7833 55.2869 1.7833 -83.3953 5.38008 55.2869 5.38008 72.4855 GPRESSAVG: 945400 85.9955 13.0081 54.4753 -8.49174 -80.7157 9.34195 36.6918 6.24106 70.2046 ENERGY: 945400 2953.7979 12515.2215 6601.0969 276.4329 -120758.3759 1257.5647 0.0000 0.0000 31827.1874 -65327.0747 309.9284 -65103.1398 -65109.1881 309.9726 -310.0822 -299.1718 459776.1302 23.9179 25.1615 PRESSURE: 945450 -128.198 -239.634 -8.91638 -239.634 -149.285 -242.248 -8.91638 -242.248 432.742 GPRESSURE: 945450 -230.14 -376.701 155.329 -188.436 -71.1676 -244.796 -80.9333 -301.65 526.883 PRESSAVG: 945450 -138.183 20.4663 -98.9672 20.4663 -9.75889 -87.5252 -98.9672 -87.5252 38.5822 GPRESSAVG: 945450 -136.415 6.16875 -100.993 33.2765 -8.71255 -88.8696 -88.4872 -81.3542 37.9329 ENERGY: 945450 2873.5563 12436.6815 6579.2898 260.9744 -120741.4209 1437.4531 0.0000 0.0000 31750.1307 -65403.3350 309.1780 -65176.3019 -65192.8416 310.4206 51.7530 75.1917 460560.3525 -36.4531 -35.7315 PRESSURE: 945500 69.7681 141.036 246.072 141.036 -252.835 -237.682 246.072 -237.682 15.9889 GPRESSURE: 945500 65.9954 24.7338 203.218 155.631 -267.241 -360.913 176.741 -172.474 163.946 PRESSAVG: 945500 -94.1434 43.8147 -21.5187 43.8147 -198.334 -163.128 -21.5187 -163.128 -126.279 GPRESSAVG: 945500 -104.406 48.2231 -19.377 38.4086 -193.14 -169.95 -32.7004 -157.742 -119.031 TIMING: 945500 CPU: 5584.46, 0.028826/step Wall: 5584.46, 0.028826/step, 0.452408 hours remaining, 81795 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 945500 2929.9462 12538.0902 6517.2862 254.7374 -120852.3261 1412.8742 0.0000 0.0000 31872.4042 -65326.9877 310.3687 -65099.9217 -65117.6420 310.0227 -55.6928 -12.4331 460298.2713 -139.5854 -138.8592 PRESSURE: 945550 -56.2182 18.497 214.331 18.497 -24.6786 186.149 214.331 186.149 171.948 GPRESSURE: 945550 19.4754 17.4176 119.874 118.517 -48.453 186.81 203.371 151.008 155.166 PRESSAVG: 945550 -54.9676 43.8043 66.3155 43.8043 -295.138 29.4405 66.3155 29.4405 -42.6152 GPRESSAVG: 945550 -44.2238 41.3041 67.9592 44.8905 -298.532 18.4044 69.7144 32.4478 -45.9104 ENERGY: 945550 2897.0318 12484.1582 6608.4674 260.8905 -120664.8132 1197.7130 0.0000 0.0000 31778.0947 -65438.4576 309.4503 -65215.7186 -65220.9110 310.6489 30.3505 42.0628 459807.6892 -130.9071 -129.5553 PRESSURE: 945600 -67.1221 -34.7172 -183.102 -34.7172 -261.004 -39.4021 -183.102 -39.4021 -564.923 GPRESSURE: 945600 -234.363 -151.771 -101.744 -115.635 -54.2426 82.846 -18.7894 -64.825 -543.055 PRESSAVG: 945600 -199.122 73.1878 -56.4024 73.1878 -91.4617 34.9826 -56.4024 34.9826 65.6416 GPRESSAVG: 945600 -207.279 79.0771 -52.3722 77.2542 -91.7397 50.4669 -49.7364 34.9286 72.0953 ENERGY: 945600 2864.3406 12499.2307 6518.5424 259.5022 -120708.0714 1319.0285 0.0000 0.0000 31765.0798 -65482.3472 309.3236 -65267.0591 -65246.2006 309.2937 -297.6830 -277.2203 460642.2496 -74.9806 -75.6412 PRESSURE: 945650 -366.292 -157.306 255.747 -157.306 -367.041 -122.161 255.747 -122.161 -305.465 GPRESSURE: 945650 -296.692 -263.748 51.0731 -84.63 -449.734 -113.607 134.934 -132.707 -236.295 PRESSAVG: 945650 -160.107 -4.3678 86.9082 -4.3678 -225.377 -3.41634 86.9082 -3.41634 -52.9664 GPRESSAVG: 945650 -164.864 0.0347227 80.0874 -7.73396 -223.801 -8.56536 84.42 -5.42204 -54.4853 ENERGY: 945650 2912.6420 12501.7093 6502.8371 259.0622 -120729.8254 1228.2418 0.0000 0.0000 32011.4129 -65313.9201 311.7223 -65094.1055 -65092.2448 309.9306 -346.2661 -327.5737 459917.1761 -146.1503 -147.7168 PRESSURE: 945700 -99.1755 79.8112 -82.9437 79.8112 -69.9548 103.986 -82.9437 103.986 342.16 GPRESSURE: 945700 -44.9643 144.108 -16.7923 29.8657 -54.1044 -34.3889 101.862 137.788 396.491 PRESSAVG: 945700 -7.28371 5.20889 -24.8083 5.20889 -94.2842 17.4094 -24.8083 17.4094 -16.9542 GPRESSAVG: 945700 5.52554 1.24767 -22.9488 11.5795 -103.543 19.082 -17.483 15.8452 -17.2218 ENERGY: 945700 2877.2650 12525.5481 6483.6231 270.6034 -120738.5143 1405.8035 0.0000 0.0000 31835.1742 -65340.4969 310.0062 -65118.6731 -65125.2367 311.1776 57.6767 99.1406 459046.7269 -39.5074 -38.4132 PRESSURE: 945750 86.7319 106.39 -6.68684 106.39 -126.724 -419.119 -6.68684 -419.119 423.559 GPRESSURE: 945750 -66.4549 108.484 38.6171 36.2914 -3.34138 -354.133 -13.0949 -462.003 529.187 PRESSAVG: 945750 -189.285 -83.6405 -21.6144 -83.6405 -127.65 -126.49 -21.6144 -126.49 -22.1491 GPRESSAVG: 945750 -196.3 -79.7793 -31.435 -83.3598 -120.402 -132.632 -21.1266 -120.412 -25.9035 ENERGY: 945750 2932.2363 12501.6831 6532.7809 276.7439 -120630.3807 1286.3045 0.0000 0.0000 31644.8585 -65455.7735 308.1529 -65232.9260 -65240.9529 309.8374 127.8555 153.1302 458777.6606 -113.0282 -114.2017 PRESSURE: 945800 -151.417 154.912 -22.1509 154.912 304.012 -109.091 -22.1509 -109.091 -82.3357 GPRESSURE: 945800 -12.5746 171.393 -80.5591 1.5793 292.443 -170.951 -113.613 -112.193 -148.161 PRESSAVG: 945800 200.76 17.1215 32.47 17.1215 -152.019 -44.2399 32.47 -44.2399 98.3494 GPRESSAVG: 945800 198.577 8.6369 25.2042 13.669 -150.986 -51.1622 30.7201 -34.903 97.8714 ENERGY: 945800 2920.2749 12594.3673 6548.1193 284.3574 -120804.7742 1295.9433 0.0000 0.0000 31729.0256 -65432.6863 308.9725 -65210.9804 -65211.9866 309.5187 23.4196 43.9024 458987.9196 49.0303 48.4877 PRESSURE: 945850 163.8 4.06886 -199.856 4.06886 -231.389 -120.384 -199.856 -120.384 -266.361 GPRESSURE: 945850 215.33 81.4935 -176.345 -33.874 -263.34 -94.8759 -47.8725 -167.112 -195.197 PRESSAVG: 945850 82.446 75.9549 41.3362 75.9549 -29.3313 19.0834 41.3362 19.0834 -13.7422 GPRESSAVG: 945850 79.1865 83.1251 55.1966 77.4907 -34.6129 25.9016 39.3633 13.5119 -9.32189 ENERGY: 945850 2965.5329 12615.3824 6515.2852 255.6033 -120895.1385 1282.4298 0.0000 0.0000 31943.7878 -65317.1172 311.0638 -65093.8013 -65103.2911 310.2088 -111.3166 -81.0688 459092.8220 13.1242 11.7506 PRESSURE: 945900 -164.636 -5.47221 -140.663 -5.47221 -498.246 144.933 -140.663 144.933 -351.717 GPRESSURE: 945900 -153.483 65.5504 -102.099 -2.43298 -424.514 100.778 -98.3391 40.5756 -376.165 PRESSAVG: 945900 -118.194 -19.5537 -26.4133 -19.5537 -147.843 -42.1873 -26.4133 -42.1873 40.2512 GPRESSAVG: 945900 -110.085 -20.2904 -38.1765 -24.3381 -158.844 -37.9901 -14.9245 -46.322 41.7894 ENERGY: 945900 2814.5395 12496.6830 6578.1800 268.1599 -120662.2966 1094.8628 0.0000 0.0000 32015.7202 -65394.1511 311.7643 -65178.2050 -65159.4268 311.1000 -338.1996 -318.0540 459717.7916 -75.2616 -75.7132 PRESSURE: 945950 -238.728 94.0516 -117.378 94.0516 -121.069 -33.1388 -117.378 -33.1388 -481.245 GPRESSURE: 945950 -173.69 54.9078 -156.739 38.3736 -99.5117 -6.79598 -47.4924 -160.631 -571.647 PRESSAVG: 945950 -88.8889 -118.382 -28.7807 -118.382 -73.8141 63.5085 -28.7807 63.5085 -84.7156 GPRESSAVG: 945950 -94.2738 -102.257 -35.2897 -124.046 -65.575 53.9535 -32.5016 48.5151 -91.3367 ENERGY: 945950 2869.3447 12443.1419 6483.3649 302.4955 -120866.3196 1298.1730 0.0000 0.0000 31955.1904 -65514.6091 311.1749 -65290.7117 -65301.6468 311.1738 -280.3473 -281.6163 458653.8442 -82.4729 -83.7285 PRESSURE: 946000 278.402 -229.96 -147.036 -229.96 189.312 15.2505 -147.036 15.2505 202.233 GPRESSURE: 946000 252.481 -128.87 -219.251 -175.11 227.223 -23.9483 -172.796 70.607 233.288 PRESSAVG: 946000 24.0289 -35.351 0.0331359 -35.351 45.2284 -81.2519 0.0331359 -81.2519 -12.1232 GPRESSAVG: 946000 20.8847 -43.3748 12.0091 -34.2785 45.2019 -88.703 -18.8427 -58.0043 -11.3213 TIMING: 946000 CPU: 5598.83, 0.0287423/step Wall: 5598.83, 0.0287423/step, 0.447102 hours remaining, 81897 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 946000 2877.6054 12245.6937 6515.6137 267.8369 -120733.0120 1377.6100 0.0000 0.0000 31905.2092 -65543.4431 310.6882 -65321.7129 -65328.4983 310.4306 223.3158 237.6637 459048.2349 19.0447 18.2551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 946000 WRITING COORDINATES TO DCD FILE AT STEP 946000 WRITING COORDINATES TO RESTART FILE AT STEP 946000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 946000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 946050 87.2902 2.95575 52.4486 2.95575 -63.8489 8.57363 52.4486 8.57363 195.041 GPRESSURE: 946050 106.443 83.2433 44.6752 -49.6804 -44.5794 -68.5638 64.1779 63.9196 231.367 PRESSAVG: 946050 45.6938 -133.087 -110.466 -133.087 49.9796 169.276 -110.466 169.276 75.3488 GPRESSAVG: 946050 45.0733 -134.389 -124.047 -123.815 52.0167 175.822 -99.2464 168.492 76.0952 ENERGY: 946050 2870.9472 12501.2678 6535.3830 275.4414 -120937.0017 1354.6621 0.0000 0.0000 31976.7665 -65422.5336 311.3850 -65202.8656 -65203.6963 310.6469 72.8274 97.7432 458401.2879 57.0074 57.7284 PRESSURE: 946100 81.9713 -204.083 69.3822 -204.083 -31.7429 21.3244 69.3822 21.3244 -303.1 GPRESSURE: 946100 98.9288 -349.325 37.5896 -264.959 30.0809 62.4606 167.004 -49.9028 -262.313 PRESSAVG: 946100 -132.003 -159.848 27.8182 -159.848 175.091 -5.93409 27.8182 -5.93409 35.0136 GPRESSAVG: 946100 -133.083 -167.532 24.0188 -167.203 174.343 -4.04292 35.0047 -10.5003 40.8075 ENERGY: 946100 2896.7675 12433.2841 6561.4809 268.2802 -120751.6346 1379.7952 0.0000 0.0000 31728.2753 -65483.7513 308.9652 -65266.7026 -65258.3005 310.7948 -84.2904 -44.4345 459198.8584 26.0336 27.3558 PRESSURE: 946150 -415.475 106.216 225.628 106.216 -408.719 138.578 225.628 138.578 179.159 GPRESSURE: 946150 -281.33 35.02 349.045 116.055 -285.507 19.8001 156.004 199.332 52.8131 PRESSAVG: 946150 -107.728 -23.1324 152.451 -23.1324 -67.4878 113.013 152.451 113.013 -52.8548 GPRESSAVG: 946150 -100.532 -5.52203 150.512 -33.8225 -65.5058 120.597 151.815 104.416 -58.1566 ENERGY: 946150 2968.4751 12577.2477 6532.9288 256.8354 -120822.6744 1378.4704 0.0000 0.0000 31619.8748 -65488.8423 307.9096 -65264.5102 -65281.4978 309.3063 -215.0115 -171.3415 459160.2883 -76.0234 -74.7315 PRESSURE: 946200 -25.2665 -5.59157 -60.59 -5.59157 -400.24 -78.665 -60.59 -78.665 -637.336 GPRESSURE: 946200 -134.985 13.4808 -165.165 -40.6551 -332.519 -156.842 -86.2344 63.4964 -545.17 PRESSAVG: 946200 -61.3886 -18.4732 5.19837 -18.4732 -59.8531 45.4399 5.19837 45.4399 -4.9538 GPRESSAVG: 946200 -67.9249 -17.8143 6.27131 -1.48762 -61.6478 39.5639 1.37967 52.1929 -1.9873 ENERGY: 946200 2857.2966 12345.8781 6566.4232 285.4076 -120714.2824 1286.6427 0.0000 0.0000 31783.1195 -65589.5147 309.4993 -65369.3657 -65367.1808 309.3385 -354.2808 -337.5581 459412.6981 -42.0652 -43.8534 PRESSURE: 946250 -58.351 163.676 -84.1191 163.676 208.034 285.745 -84.1191 285.745 -80.9864 GPRESSURE: 946250 25.3049 45.7697 -34.668 86.1018 178.062 405.613 -65.1213 182.602 -85.8016 PRESSAVG: 946250 -108.7 6.34623 -14.664 6.34624 -113.381 137.327 -14.664 137.327 43.8476 GPRESSAVG: 946250 -110.05 0.549255 -14.5391 0.9908 -112.595 139.237 -8.43388 130.756 41.0027 ENERGY: 946250 2907.0453 12361.6595 6581.4113 250.1985 -120740.4999 1421.8596 0.0000 0.0000 31726.4393 -65491.8865 308.9473 -65272.7433 -65271.1529 309.6008 22.8990 39.1885 459248.1057 -59.4110 -60.5475 PRESSURE: 946300 -132.987 -90.2107 -116.395 -90.2107 779.586 -148.229 -116.395 -148.229 -67.749 GPRESSURE: 946300 -36.0102 -58.9822 -179.163 -176.032 707.763 -77.8106 -67.283 -277.886 32.2628 PRESSAVG: 946300 11.2502 -115.922 113.65 -115.922 -13.4171 109.266 113.65 109.266 -15.9935 GPRESSAVG: 946300 19.2859 -103.496 107.581 -108.059 -21.5618 107.917 109.914 108.287 -8.7417 ENERGY: 946300 2874.1948 12430.4670 6577.8023 255.4979 -120833.6747 1395.4197 0.0000 0.0000 31927.0066 -65373.2864 310.9004 -65156.9344 -65142.7057 310.0507 192.9501 234.6718 459225.0790 -6.0535 -3.6725 PRESSURE: 946350 -355.338 -109.069 68.9234 -109.069 40.143 -334.746 68.9234 -334.746 -73.0924 GPRESSURE: 946350 -436.761 -84.097 118.092 2.92494 85.5243 -195.664 111.424 -331.319 66.5097 PRESSAVG: 946350 -10.7583 15.2408 -10.4706 15.2408 74.5525 -69.1715 -10.4706 -69.1715 15.3016 GPRESSAVG: 946350 -20.984 -0.57008 -10.1477 18.5657 84.1051 -65.8513 -7.27127 -48.9199 17.7019 ENERGY: 946350 2928.4197 12494.8322 6547.9616 264.7360 -121093.8364 1693.9257 0.0000 0.0000 31883.9066 -65280.0547 310.4807 -65057.2361 -65065.3246 310.8976 -129.4292 -94.9089 459298.7077 26.3653 26.9410 PRESSURE: 946400 -535.831 -202.986 132.734 -202.986 120.149 -9.73582 132.734 -9.73582 286.862 GPRESSURE: 946400 -397.394 -118.723 53.4073 -191.069 94.3638 -42.6081 227.018 -107.631 269.387 PRESSAVG: 946400 -102.172 -110.701 3.38556 -110.701 130.821 46.0018 3.38556 46.0018 -7.74332 GPRESSAVG: 946400 -92.4378 -106.512 4.51854 -109.905 122.516 30.8012 1.02296 43.5373 -6.89345 ENERGY: 946400 2903.4293 12363.5341 6565.1140 270.0664 -120788.4757 1455.9012 0.0000 0.0000 31969.2524 -65261.1784 311.3118 -65042.3481 -65033.2859 310.4009 -42.9401 -11.2143 459786.2513 6.9689 7.7283 PRESSURE: 946450 -638.152 -88.5502 -89.3221 -88.5502 -75.2563 -269.375 -89.3221 -269.375 -611.499 GPRESSURE: 946450 -585.041 -135.085 -19.4794 -58.0234 -41.8596 -251.925 -109.666 -22.8666 -541.428 PRESSAVG: 946450 -78.8672 -89.9488 -23.9467 -89.9488 122.839 -40.1252 -23.9467 -40.1252 -14.0177 GPRESSAVG: 946450 -88.6303 -93.1375 -25.5993 -104.377 131.68 -17.5041 -17.7192 -41.8378 -11.331 ENERGY: 946450 2887.4094 12381.9424 6559.2262 253.8053 -120635.7737 1345.2187 0.0000 0.0000 31817.7806 -65390.3912 309.8368 -65168.9227 -65165.3606 310.3217 -441.6358 -389.4430 460314.7546 9.9847 10.5728 PRESSURE: 946500 140.441 -340.766 115.075 -340.766 -379.346 -176.207 115.075 -176.207 135.998 GPRESSURE: 946500 158.408 -163.761 27.7215 -372.716 -414.511 -208.503 62.8176 -243.342 207.083 PRESSAVG: 946500 -53.8798 -56.2748 -47.4636 -56.2748 -149.962 -20.1716 -47.4636 -20.1716 -7.76632 GPRESSAVG: 946500 -42.3175 -54.6942 -35.4924 -57.8492 -152.98 -32.7389 -46.0587 -20.9206 -8.81522 TIMING: 946500 CPU: 5613.29, 0.0289226/step Wall: 5613.29, 0.0289226/step, 0.44589 hours remaining, 81778 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 946500 2887.6651 12411.4767 6559.3945 249.5846 -120938.0383 1407.9872 0.0000 0.0000 31978.1960 -65443.7342 311.3989 -65222.9458 -65219.2485 310.4812 -34.3025 -16.3399 459386.0188 -70.5361 -68.0376 PRESSURE: 946550 120.9 94.2531 90.5595 94.2531 66.2575 -59.24 90.5595 -59.24 179.093 GPRESSURE: 946550 30.8858 78.2918 41.0237 198.166 154.235 71.6402 123.334 -197.848 206.83 PRESSAVG: 946550 -19.6947 10.1727 -3.80067 10.1727 -19.6261 -85.0916 -3.80067 -85.0916 4.28659 GPRESSAVG: 946550 -22.5895 10.1821 -10.8984 28.2136 -21.0231 -85.1076 -10.4271 -95.8128 3.02675 ENERGY: 946550 2861.0437 12383.1564 6546.5230 244.5344 -120836.1032 1511.5271 0.0000 0.0000 31910.5146 -65378.8041 310.7398 -65156.2165 -65160.9824 310.8982 122.0835 130.6502 459444.2744 -11.6781 -13.5286 PRESSURE: 946600 -20.0063 -17.598 10.3557 -17.598 -270.121 -26.7254 10.3557 -26.7254 -201.703 GPRESSURE: 946600 60.4123 -61.3803 55.5943 -38.9733 -341.582 10.7813 3.24611 79.7913 -153.914 PRESSAVG: 946600 -3.44975 -40.6429 110.049 -40.6429 -189.68 -140.464 110.049 -140.464 -69.5232 GPRESSAVG: 946600 -6.97644 -37.2983 118.504 -51.1166 -189.219 -141.732 100.124 -129.79 -67.214 ENERGY: 946600 2889.8665 12283.4600 6561.8220 282.7197 -120857.4819 1598.6316 0.0000 0.0000 31893.3017 -65347.6805 310.5722 -65129.0421 -65120.4509 309.8357 -163.9433 -145.0280 459341.7315 -87.5510 -87.8032 PRESSURE: 946650 266.818 -19.7603 170.672 -19.7603 117.967 -160.265 170.672 -160.265 -221.439 GPRESSURE: 946650 255.39 -198.807 266.314 -85.4669 105.318 -133.09 132.804 -226.696 -134.685 PRESSAVG: 946650 8.25742 -90.8792 -15.9545 -90.8792 57.7479 6.91672 -15.9545 6.91672 -1.92672 GPRESSAVG: 946650 16.0647 -89.3289 -32.9657 -94.759 57.8743 7.36327 -7.66564 -2.63745 -7.91364 ENERGY: 946650 2890.5678 12465.2070 6525.3310 273.7165 -120784.2391 1347.0147 0.0000 0.0000 31877.8163 -65404.5858 310.4214 -65181.0364 -65190.2842 310.2584 54.4486 75.3410 459725.0505 21.3595 22.0085 PRESSURE: 946700 -109.582 -82.4344 134.065 -82.4344 192.804 -66.2802 134.065 -66.2802 66.1688 GPRESSURE: 946700 -179.628 -18.1168 38.2431 47.9936 275.023 -204.295 95.1422 -24.0991 118.496 PRESSAVG: 946700 18.4937 -161.433 53.0102 -161.433 -28.8617 -39.4765 53.0102 -39.4765 -22.0913 GPRESSAVG: 946700 12.3191 -162.482 55.0911 -153.791 -36.3452 -47.9337 48.0364 -38.5898 -14.8108 ENERGY: 946700 2863.6853 12433.4514 6561.2407 256.9552 -121014.6387 1513.2733 0.0000 0.0000 31877.8854 -65508.1474 310.4221 -65288.5839 -65280.1521 310.1623 49.7971 71.2971 459132.9437 -10.8197 -12.9456 PRESSURE: 946750 -162.045 -126.507 -68.0389 -126.507 -150.439 -200.835 -68.0389 -200.835 -108.503 GPRESSURE: 946750 -125.211 -3.60661 -48.5659 -41.3606 -111.099 0.71204 -214.414 -157.546 -137.875 PRESSAVG: 946750 3.44581 -103.308 -20.2765 -103.308 -142.928 -70.4562 -20.2765 -70.4562 -30.8231 GPRESSAVG: 946750 2.17692 -97.9382 -17.6153 -90.746 -141.007 -62.0711 -16.0787 -68.3389 -39.0248 ENERGY: 946750 2929.8272 12521.8933 6557.3158 257.3545 -120541.5545 1101.1679 0.0000 0.0000 31823.1371 -65350.8588 309.8889 -65131.2177 -65127.9155 309.7559 -140.3291 -124.7282 459834.5295 -56.7683 -59.2849 PRESSURE: 946800 417.369 150.785 -79.5413 150.785 261.062 514.253 -79.5413 514.253 -275.541 GPRESSURE: 946800 429.688 106.035 -136.093 -121.611 240.876 420.635 -52.9264 375.96 -202.035 PRESSAVG: 946800 28.163 -44.1062 -17.8656 -44.1062 140.067 -3.92366 -17.8656 -3.92366 45.5695 GPRESSAVG: 946800 29.7275 -49.5128 -27.0438 -55.7482 139.254 -7.42461 -13.056 -7.21567 40.5062 ENERGY: 946800 2956.2881 12338.2757 6523.2284 257.0214 -120796.9484 1408.8330 0.0000 0.0000 31932.1742 -65381.1277 310.9507 -65160.0974 -65163.7401 310.8616 134.2968 156.1761 458822.7529 71.2665 69.8291 PRESSURE: 946850 -107.696 -262.445 45.5809 -262.445 -63.2649 -5.98211 45.5809 -5.98211 -6.0477 GPRESSURE: 946850 -75.78 -363.448 -101.593 -223.992 -66.8634 9.74471 -61.9072 131.083 54.1384 PRESSAVG: 946850 31.2816 -165.844 24.3834 -165.844 116.438 150.815 24.3834 150.815 -36.1962 GPRESSAVG: 946850 28.9214 -169.296 29.433 -160.9 118.063 145.911 14.5792 142.863 -34.9238 ENERGY: 946850 2876.7458 12453.8197 6538.7823 254.0747 -120885.6121 1532.3704 0.0000 0.0000 31746.4835 -65483.3357 309.1425 -65264.9558 -65257.9399 310.5852 -59.0030 -29.5017 459475.0628 37.1743 37.3536 PRESSURE: 946900 50.4198 -450.448 373.884 -450.448 270.939 -122.736 373.884 -122.736 507.334 GPRESSURE: 946900 106.306 -506.506 527.354 -201.836 455.34 -156.404 420.09 -187.937 379.777 PRESSAVG: 946900 172.619 -140.855 107.357 -140.855 221.322 -4.65611 107.357 -4.65611 43.9278 GPRESSAVG: 946900 173.913 -134.865 106.285 -136.261 214.59 -9.21522 109.513 12.6068 41.9322 ENERGY: 946900 2830.4707 12560.1972 6506.3483 280.8819 -121009.1915 1599.8389 0.0000 0.0000 31843.4163 -65388.0382 310.0864 -65165.9885 -65174.2519 309.8062 276.2312 313.8075 458420.9146 145.9563 143.4786 PRESSURE: 946950 118.421 4.20125 -77.6741 4.20125 602.802 -237.369 -77.6741 -237.369 -263.896 GPRESSURE: 946950 167.474 -9.00349 -72.6054 -36.1182 642.442 -245.738 -137.175 -339.996 -287.633 PRESSAVG: 946950 194.46 -67.0512 50.653 -67.0512 340.735 -58.3389 50.653 -58.3389 24.143 GPRESSAVG: 946950 197.706 -63.4848 55.6827 -64.0162 342.804 -58.3616 60.5477 -71.4059 17.1944 ENERGY: 946950 2907.7828 12440.3146 6611.4969 242.5753 -121172.6099 1743.9185 0.0000 0.0000 31903.8143 -65322.7076 310.6746 -65101.4354 -65100.6842 311.7670 152.4419 174.0942 458954.0542 186.4460 185.9014 WRITING COORDINATES TO DCD FILE AT STEP 947000 WRITING COORDINATES TO RESTART FILE AT STEP 947000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 947000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 947000 -337.878 -66.7612 -66.095 -66.7612 -132.353 -166.045 -66.095 -166.045 -5.66751 GPRESSURE: 947000 -255.482 -67.4314 -5.97836 -13.2127 -134.07 -101.466 -146.007 -7.23451 -17.2585 PRESSAVG: 947000 39.5417 21.1192 54.5762 21.1192 47.6098 -147.681 54.5762 -147.681 -13.1606 GPRESSAVG: 947000 39.2263 13.987 49.244 28.7425 51.556 -136.577 41.6325 -137.091 -8.41108 TIMING: 947000 CPU: 5627.72, 0.0288488/step Wall: 5627.72, 0.0288488/step, 0.440746 hours remaining, 81945 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 947000 2845.0286 12337.5169 6593.7372 266.9705 -120521.5868 1156.0810 0.0000 0.0000 32092.1469 -65230.1056 312.5085 -65015.0206 -64993.2396 311.1444 -158.6328 -135.6035 460066.2176 24.6636 27.4571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 947000 PRESSURE: 947050 265.238 -152.627 -345.142 -152.627 -117.961 -4.21693 -345.142 -4.21693 -371.343 GPRESSURE: 947050 187.231 -96.4409 -236.006 -127.701 -29.8526 -113.799 -144.893 -63.2686 -308.254 PRESSAVG: 947050 -170.389 -52.046 -27.003 -52.046 -109.05 37.6653 -27.003 37.6653 -5.27449 GPRESSAVG: 947050 -177.032 -53.8733 -24.7041 -53.0222 -106.314 17.7381 -9.6805 36.1197 -2.23147 ENERGY: 947050 2916.4785 12502.5057 6611.1982 254.2926 -120955.4485 1535.7664 0.0000 0.0000 32061.4257 -65073.7814 312.2094 -64857.1754 -64838.2609 310.9978 -74.6886 -50.2921 459823.4550 -94.9043 -95.1923 PRESSURE: 947100 254.576 -32.3266 226.334 -32.3266 -38.4642 -147.084 226.334 -147.084 -256.735 GPRESSURE: 947100 158.418 -34.4546 89.8501 -65.3271 -9.84497 -12.891 198.47 -71.0643 -160.462 PRESSAVG: 947100 19.0492 20.1659 89.2392 20.1659 49.7738 60.4469 89.2392 60.4469 -74.2004 GPRESSAVG: 947100 19.6461 3.02215 86.4249 21.4293 49.6037 76.2371 95.2342 56.4734 -78.4931 ENERGY: 947100 2904.8074 12418.5788 6593.4264 248.1203 -120756.1464 1444.4316 0.0000 0.0000 32136.9594 -65009.8226 312.9449 -64784.9787 -64794.6025 312.1067 -13.5408 -3.9630 460163.6710 -1.7925 -3.0811 PRESSURE: 947150 259.698 296.496 -361.327 296.496 -64.3399 309.252 -361.327 309.252 -14.9943 GPRESSURE: 947150 361.342 252.909 -237.261 232.969 -154.786 335.636 -169.909 298.117 46.7247 PRESSAVG: 947150 23.7144 -31.6714 51.0062 -31.6714 -29.4676 -0.334032 51.0062 -0.334032 71.4062 GPRESSAVG: 947150 22.0771 -21.535 44.6554 -34.1546 -31.3181 -6.47974 45.8393 -0.63051 77.0359 ENERGY: 947150 2834.2507 12493.1575 6573.7689 261.6130 -120790.9550 1371.8259 0.0000 0.0000 32111.1814 -65145.1574 312.6939 -64924.3257 -64917.6364 312.3297 60.1213 84.4270 460096.0383 21.8843 22.5983 PRESSURE: 947200 -58.1844 61.2558 249.828 61.2558 201.047 -235.446 249.828 -235.446 248.809 GPRESSURE: 947200 -91.7231 114.767 379.996 -0.0634937 353.89 -234.209 251.888 -252.776 195.8 PRESSAVG: 947200 -95.8048 27.6965 -56.2867 27.6965 -177.316 1.37156 -56.2867 1.37156 39.412 GPRESSAVG: 947200 -102.932 35.6898 -51.7553 35.29 -175.455 -1.90583 -56.7275 9.1624 42.453 ENERGY: 947200 2785.0994 12649.5161 6591.2837 260.9163 -120885.4575 1589.7109 0.0000 0.0000 31835.4874 -65173.4438 310.0092 -64949.8214 -64958.4943 312.6350 130.5570 152.6557 460582.3972 -77.9031 -78.6446 PRESSURE: 947250 -163.25 -9.33056 89.0385 -9.33056 1.64493 -98.5839 89.0385 -98.5839 229.293 GPRESSURE: 947250 -91.2547 62.8702 30.8181 -63.7085 6.895 -114.33 95.2687 -133.382 273.87 PRESSAVG: 947250 -0.590817 -27.9012 14.4746 -27.9012 -156.523 -25.3572 14.4746 -25.3572 -25.7521 GPRESSAVG: 947250 5.33491 -28.4989 18.1511 -37.2741 -158.521 -24.8264 3.00145 -32.1567 -31.7365 ENERGY: 947250 2894.0012 12461.6893 6533.9034 253.5207 -120556.8379 1294.9055 0.0000 0.0000 31884.9298 -65233.8880 310.4907 -65012.6006 -65010.7453 311.1778 22.5627 63.1702 461003.1809 -60.9554 -61.6409 PRESSURE: 947300 -32.7436 113.832 36.0423 113.832 -64.4641 -297.096 36.0423 -297.096 77.7458 GPRESSURE: 947300 42.1074 92.8489 -8.73534 20.6493 -65.7148 -387.732 108.073 -109.657 39.8312 PRESSAVG: 947300 -37.4441 -41.7299 44.2915 -41.7299 -108.217 -50.6278 44.2915 -50.6278 14.2737 GPRESSAVG: 947300 -38.4018 -41.0445 35.9953 -39.5336 -110.736 -51.5178 47.1908 -42.9135 12.7713 ENERGY: 947300 2889.6282 12418.8455 6644.1281 270.3902 -120865.8466 1544.9790 0.0000 0.0000 31928.6452 -65169.2304 310.9164 -64951.4386 -64940.8735 311.0271 -6.4873 5.4079 460855.4427 -43.7956 -45.4556 PRESSURE: 947350 295.408 -104.024 -194.353 -104.024 69.1955 -169.19 -194.353 -169.19 245.406 GPRESSURE: 947350 317.178 -155.03 -177.794 -165.006 93.6243 -158.038 -193.269 -285.929 248.406 PRESSAVG: 947350 208.348 -36.8195 141.682 -36.8195 -52.7843 46.2846 141.682 46.2846 -7.27339 GPRESSAVG: 947350 208.472 -46.0662 145.262 -32.1444 -53.1295 46.9682 138.554 36.326 -6.9382 ENERGY: 947350 2830.6673 12429.4638 6654.6194 248.3545 -120756.7749 1525.6291 0.0000 0.0000 31866.4189 -65201.6219 310.3104 -64982.4782 -64974.5957 309.8342 203.3364 219.7360 460730.8826 49.4301 49.4682 PRESSURE: 947400 -235.129 -132.188 -256.837 -132.188 -422.983 -204.101 -256.837 -204.101 -281.014 GPRESSURE: 947400 -217.688 -106.766 -204.487 -154.107 -363.651 -241.587 -202.821 -80.5635 -283.612 PRESSAVG: 947400 -146.016 -57.1613 -174.523 -57.1613 -70.122 1.74147 -174.523 1.74147 65.3908 GPRESSAVG: 947400 -146.402 -52.1059 -179.499 -54.7482 -65.0049 6.46653 -168.088 5.78588 64.2801 ENERGY: 947400 2858.8798 12461.9120 6572.4750 249.1824 -120636.6242 1260.0136 0.0000 0.0000 31869.0636 -65365.0977 310.3362 -65143.4328 -65144.7051 309.9211 -313.0419 -288.3170 461799.1453 -50.2490 -49.0422 PRESSURE: 947450 106.877 135.993 -171.582 135.993 -258.3 -151.175 -171.582 -151.175 88.653 GPRESSURE: 947450 125.738 -52.4764 -157.268 242.497 -218.796 -51.3005 -78.2456 -175.363 121.627 PRESSAVG: 947450 -123.003 -65.8556 10.4964 -65.8556 -192.663 25.8005 10.4964 25.8005 -9.71101 GPRESSAVG: 947450 -123.674 -62.5765 7.68149 -73.8042 -184.366 38.6346 8.29467 22.1468 -13.8627 ENERGY: 947450 2875.2102 12411.6026 6542.0015 272.9956 -121069.7712 1611.4882 0.0000 0.0000 32024.5738 -65331.8992 311.8505 -65112.1128 -65107.0538 310.7504 -20.9233 9.5230 461794.6558 -108.4593 -107.3010 PRESSURE: 947500 -25.4037 -30.8666 22.6842 -30.8666 115.554 -110.875 22.6842 -110.875 -188.061 GPRESSURE: 947500 -6.90072 -69.8889 73.7775 -143.277 206.358 -192.137 59.2531 -44.9633 -208.412 PRESSAVG: 947500 42.359 -58.3077 -48.2185 -58.3077 50.11 -37.6761 -48.2185 -37.6761 26.507 GPRESSAVG: 947500 54.3185 -55.0811 -39.6 -59.6544 51.8301 -49.4849 -37.746 -30.0208 23.2366 TIMING: 947500 CPU: 5642.08, 0.0287295/step Wall: 5642.08, 0.0287295/step, 0.434932 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: 947500 2855.0741 12453.2946 6606.3119 259.0300 -120966.5463 1596.8252 0.0000 0.0000 31816.0899 -65379.9206 309.8203 -65157.7671 -65159.8236 311.0267 -32.6369 -2.9848 461625.6493 39.6587 43.1284 PRESSURE: 947550 -191.809 84.5236 -68.8664 84.5236 60.8859 116.835 -68.8664 116.835 -173.481 GPRESSURE: 947550 -180.418 127.487 -129.171 90.9626 114.677 220.697 27.6433 73.2335 -193.934 PRESSAVG: 947550 62.1605 -48.4484 -82.2475 -48.4484 -77.6616 -17.5166 -82.2475 -17.5166 -11.4609 GPRESSAVG: 947550 60.6688 -48.3659 -85.1931 -53.5416 -77.7499 -9.27949 -95.7695 -20.7849 -7.40188 ENERGY: 947550 2824.4032 12458.1484 6487.7031 267.1439 -121078.7821 1510.2602 0.0000 0.0000 32063.4512 -65467.6721 312.2291 -65251.8170 -65231.0076 310.3513 -101.4683 -86.5585 461107.9122 -8.9873 -8.1610 PRESSURE: 947600 -204.046 19.9242 -128.959 19.9242 125.608 -352.046 -128.959 -352.046 434.418 GPRESSURE: 947600 -85.6846 -14.5394 -174.332 39.0682 116.451 -265.729 -31.5676 -413.476 414.893 PRESSAVG: 947600 -50.0681 43.7463 -66.2358 43.7463 30.24 -34.1476 -66.2358 -34.1476 -8.83048 GPRESSAVG: 947600 -49.0629 48.4282 -64.5458 46.8833 32.815 -42.2343 -56.2995 -28.9593 -5.38106 ENERGY: 947600 2863.2935 12551.6701 6535.1313 265.2367 -120918.4387 1451.4637 0.0000 0.0000 31712.1344 -65539.5090 308.8080 -65316.9854 -65323.4332 309.6221 118.6602 148.5532 460712.6814 -9.5529 -7.2097 PRESSURE: 947650 -113.5 213.683 9.83683 213.683 264.225 -5.59096 9.83683 -5.59096 88.9752 GPRESSURE: 947650 -30.9231 270.42 -55.9941 34.0597 242.748 53.8705 63.1115 57.3856 132.36 PRESSAVG: 947650 24.6003 31.0008 48.761 31.0008 -138.923 -69.6016 48.761 -69.6016 4.35389 GPRESSAVG: 947650 37.2415 27.72 33.696 26.9662 -140.487 -62.4645 44.6697 -67.9392 -3.62136 ENERGY: 947650 2854.9474 12423.8060 6594.9728 242.4401 -121076.1762 1595.8115 0.0000 0.0000 31846.6059 -65517.5925 310.1175 -65295.3453 -65300.2112 309.4712 79.9003 114.7280 459948.0465 -36.6563 -35.6223 PRESSURE: 947700 -254.352 139.133 13.9755 139.133 -548.527 69.905 13.9755 69.905 -343.967 GPRESSURE: 947700 -325.521 177.008 138.884 -21.9808 -417.511 -19.8133 -39.6081 -33.5416 -374.502 PRESSAVG: 947700 -79.3374 31.8899 9.16554 31.8899 -126.438 -100.441 9.16554 -100.441 -47.484 GPRESSAVG: 947700 -85.7496 26.0213 18.6791 31.1731 -128.148 -100.177 15.3147 -111.901 -41.015 ENERGY: 947700 2859.3007 12428.4594 6523.5596 271.2128 -120804.1210 1396.9099 0.0000 0.0000 31756.9763 -65567.7022 309.2447 -65344.8057 -65352.3770 309.7640 -382.2819 -372.5115 459843.1459 -84.4197 -84.9708 PRESSURE: 947750 -339.077 66.448 140.573 66.448 -268.769 -39.6565 140.573 -39.6565 134.29 GPRESSURE: 947750 -379.048 187.239 194.9 74.1527 -218.476 92.018 43.4555 -27.9148 185.162 PRESSAVG: 947750 -100.366 59.1781 -67.248 59.1781 -81.0313 -135.502 -67.248 -135.502 -50.7135 GPRESSAVG: 947750 -92.2686 58.1159 -73.3482 65.809 -86.4611 -132.12 -65.6266 -133.547 -50.4111 ENERGY: 947750 2858.6244 12459.1823 6521.2121 262.4633 -120733.1073 1131.6062 0.0000 0.0000 31668.6576 -65831.3614 308.3846 -65611.7875 -65604.1743 309.1343 -157.8518 -137.4542 459412.0009 -77.3703 -76.3803 PRESSURE: 947800 143.791 276.538 -151.451 276.538 -109.129 12.8605 -151.451 12.8605 191.647 GPRESSURE: 947800 58.1599 348.684 -240.269 211.673 53.8848 -3.96773 -225.72 10.8374 210.044 PRESSAVG: 947800 -107.419 17.9805 -68.8091 17.9805 -353.119 -16.8237 -68.8091 -16.8237 84.6522 GPRESSAVG: 947800 -107.696 25.0621 -58.9597 7.74309 -347.601 -17.4447 -79.6568 -13.3351 89.3553 ENERGY: 947800 2835.5858 12373.7714 6532.8211 245.3486 -121078.8018 1490.4034 0.0000 0.0000 31835.8291 -65765.0424 310.0125 -65548.2591 -65537.7113 308.2527 75.4362 107.3628 459352.5473 -125.2953 -121.9806 PRESSURE: 947850 -352.493 71.0651 -330.195 71.0651 119.756 101.761 -330.195 101.761 -135.616 GPRESSURE: 947850 -292.114 116.803 -373.339 112.073 154.683 122.214 -352.588 187.568 -192.996 PRESSAVG: 947850 -127.97 127.94 -16.1907 127.94 -104.483 -75.9697 -16.1907 -75.9697 48.6265 GPRESSAVG: 947850 -127.574 129.444 -20.2287 133.615 -99.0527 -85.1823 -4.26368 -69.9706 44.4078 ENERGY: 947850 2909.8585 12368.6114 6565.6255 256.2748 -120946.8606 1411.8540 0.0000 0.0000 31800.5946 -65634.0416 309.6694 -65415.4397 -65410.5601 309.1933 -122.7842 -110.1423 460088.7797 -61.2758 -60.7397 PRESSURE: 947900 -164.019 -12.7929 -105.318 -12.7929 335.294 -103.548 -105.318 -103.548 -201.553 GPRESSURE: 947900 -139.89 -86.6691 31.8767 -127.387 291.216 -169.461 -134.354 -19.7443 -133.806 PRESSAVG: 947900 -26.6271 -35.6082 -162.282 -35.6082 32.9943 -60.2283 -162.282 -60.2283 27.3044 GPRESSAVG: 947900 -35.0137 -36.0084 -164.73 -42.2542 23.637 -58.2587 -163.101 -60.4823 36.5529 ENERGY: 947900 2873.1844 12362.8384 6533.2494 250.4159 -120660.1682 1243.0680 0.0000 0.0000 31859.6520 -65537.7601 310.2445 -65320.6618 -65312.0557 309.6745 -10.0926 5.8401 459685.3607 11.2239 8.3921 PRESSURE: 947950 -352.323 68.2091 -269.539 68.2091 -343.317 -133.864 -269.539 -133.864 120.131 GPRESSURE: 947950 -273.75 28.2281 -158.368 89.6685 -254.283 -167.68 -387.829 -171.269 37.4541 PRESSAVG: 947950 6.96292 -90.6455 -81.139 -90.6455 8.87707 -119.764 -81.139 -119.764 26.5786 GPRESSAVG: 947950 6.153 -88.9841 -74.9161 -79.8858 17.5797 -116.612 -82.9524 -119.173 18.6901 ENERGY: 947950 2943.0609 12315.0885 6557.4863 247.1299 -121169.0817 1609.8919 0.0000 0.0000 31931.1362 -65565.2881 310.9406 -65345.6174 -65344.7126 310.8213 -191.8364 -163.5263 458678.0108 14.1395 14.1409 PRESSURE: 948000 -186.502 87.0735 51.3635 87.0735 131.234 242.335 51.3635 242.335 542.489 GPRESSURE: 948000 -181.468 82.8675 -17.4955 -21.863 89.4351 351.058 76.5804 17.3792 706.858 PRESSAVG: 948000 -124.467 145.41 -112.728 145.41 -8.95147 -66.9381 -112.728 -66.9381 4.51035 GPRESSAVG: 948000 -119.634 138.106 -120.401 140.605 -11.6735 -70.3462 -117.569 -66.4599 6.99557 TIMING: 948000 CPU: 5656.46, 0.0287661/step Wall: 5656.46, 0.0287661/step, 0.431491 hours remaining, 81938 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 948000 2877.6742 12399.4949 6571.7431 274.9053 -120817.0975 1521.3683 0.0000 0.0000 31553.0050 -65618.9068 307.2584 -65402.0656 -65390.5067 309.1787 162.4071 204.9416 458421.7690 -42.9694 -41.4372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 948000 WRITING COORDINATES TO DCD FILE AT STEP 948000 WRITING COORDINATES TO RESTART FILE AT STEP 948000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 948000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 948050 -206.211 32.8785 -513.803 32.8785 21.7341 -270.405 -513.803 -270.405 -484.114 GPRESSURE: 948050 -96.144 -21.8504 -538.999 58.7344 -108.865 -209.869 -329.584 -219.468 -443.622 PRESSAVG: 948050 -205.92 -63.6073 -175.295 -63.6073 -14.5358 29.6132 -175.295 29.6132 7.06654 GPRESSAVG: 948050 -210.885 -69.9467 -183.136 -57.8927 -17.1845 26.4597 -167.317 25.2768 6.70752 ENERGY: 948050 2927.9449 12452.7702 6526.9077 267.6021 -120667.8791 1202.3274 0.0000 0.0000 31710.8645 -65579.4623 308.7957 -65360.4947 -65360.1417 308.9767 -222.8635 -216.2105 459183.0171 -71.1296 -73.7875 PRESSURE: 948100 418.895 -23.8319 -78.2813 -23.8319 -73.1794 -300.478 -78.2813 -300.478 -34.5583 GPRESSURE: 948100 313.689 -14.8984 -127.597 -21.3011 -20.7 -384.703 -188.891 -236.109 72.7031 PRESSAVG: 948100 -123.637 114.164 -29.8048 114.164 -138.375 -181.02 -29.8048 -181.02 7.70182 GPRESSAVG: 948100 -120.72 119.13 -26.6044 118.549 -141.299 -185.945 -26.1383 -172.479 3.56312 ENERGY: 948100 2914.4856 12473.9853 6549.3913 262.1046 -121047.8414 1532.8204 0.0000 0.0000 31741.1501 -65573.9040 309.0906 -65354.2100 -65356.2824 309.0599 103.7191 121.8975 458863.7835 -84.7701 -86.1522 PRESSURE: 948150 231.454 186.064 -152.85 186.064 -72.5034 97.5911 -152.85 97.5911 -227.531 GPRESSURE: 948150 189.936 156.06 25.4587 180.037 16.2719 -42.601 -103.493 -8.60675 -203.141 PRESSAVG: 948150 -52.1408 57.9082 -41.431 57.9082 -57.8714 -69.3203 -41.431 -69.3203 20.7609 GPRESSAVG: 948150 -51.9183 62.7966 -44.6605 39.1917 -53.3642 -62.4875 -46.9219 -81.2152 22.8757 ENERGY: 948150 2834.3669 12411.1413 6615.2391 240.8360 -120976.4654 1478.5169 0.0000 0.0000 31892.2574 -65504.1078 310.5620 -65286.8700 -65276.6322 309.7381 -22.8602 1.0222 459006.2225 -29.7504 -27.4689 PRESSURE: 948200 -290.988 -398.518 -157.515 -398.518 -266.633 116.564 -157.515 116.564 37.3152 GPRESSURE: 948200 -281.901 -348.947 -23.0842 -323.784 -224.438 135.186 -190.894 -4.27917 49.3421 PRESSAVG: 948200 41.9521 -48.7657 -42.2687 -48.7657 114.725 -33.3173 -42.2687 -33.3173 57.9545 GPRESSAVG: 948200 34.2247 -55.5582 -35.5272 -37.0454 115.329 -34.5807 -39.9091 -29.1932 68.9012 ENERGY: 948200 2874.9460 12455.6799 6574.2367 258.9157 -121296.3937 1590.8089 0.0000 0.0000 32064.3196 -65477.4868 312.2375 -65254.1737 -65265.9676 309.7668 -173.4354 -152.3321 458089.9964 71.5437 72.8182 PRESSURE: 948250 -524.017 -263.183 60.1596 -263.183 -306.688 137.826 60.1596 137.826 -226.316 GPRESSURE: 948250 -314.849 -280.014 95.3508 -400.274 -344.117 157.969 -158.481 218.103 -300.574 PRESSAVG: 948250 -66.5793 -224.79 10.9144 -224.79 176.641 76.7543 10.9144 76.7543 5.32761 GPRESSAVG: 948250 -53.0542 -219.311 15.0641 -217.635 163.662 73.5009 1.89484 69.7489 6.70501 ENERGY: 948250 2891.1477 12488.9402 6571.1751 272.7706 -120598.8590 1358.7803 0.0000 0.0000 31541.0042 -65475.0410 307.1416 -65252.6491 -65258.5922 309.4345 -352.3403 -319.8465 460332.9772 38.4631 39.1042 PRESSURE: 948300 16.5946 -49.1009 55.8897 -49.1009 173.201 -68.3286 55.8897 -68.3286 -288.593 GPRESSURE: 948300 86.8353 -113.618 -9.59259 -148.923 198.13 67.1398 -5.67141 -38.7641 -323.325 PRESSAVG: 948300 -3.43247 -186.121 -105.478 -186.121 -172.894 24.0025 -105.478 24.0025 -86.2139 GPRESSAVG: 948300 -3.49386 -182.954 -113.273 -193.272 -168.573 26.9603 -97.9093 29.2714 -94.2602 ENERGY: 948300 2840.6956 12491.1221 6547.0588 266.0206 -120864.5397 1493.0069 0.0000 0.0000 31775.7781 -65450.8576 309.4278 -65230.3988 -65227.7494 309.5842 -32.9325 -12.7866 459993.7713 -87.5136 -88.7757 PRESSURE: 948350 12.5626 -258.919 -189.879 -258.919 -143.087 -296.153 -189.879 -296.153 214.263 GPRESSURE: 948350 -140.392 -187.851 -112.682 -258.458 -61.476 -394.658 -3.77992 -190.394 278.095 PRESSAVG: 948350 55.263 40.6205 -28.9256 40.6205 268.275 20.3707 -28.9256 20.3707 82.635 GPRESSAVG: 948350 50.4202 32.3326 -23.3936 44.4804 270.051 13.9724 -22.2683 21.1679 86.397 ENERGY: 948350 2839.0754 12582.0514 6555.1716 266.7683 -121112.6985 1610.0268 0.0000 0.0000 31745.1074 -65514.4976 309.1291 -65292.9817 -65294.7314 309.6475 27.9130 25.4088 459552.1458 135.3911 135.6226 LDB: TIME 5674.75 LOAD: AVG 2.65356 MAX 2.7909 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809416 LDB: TIME 5674.75 LOAD: AVG 2.65356 MAX 2.70561 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.809416 PRESSURE: 948400 186.992 -53.2504 104.816 -53.2504 131.861 238.202 104.816 238.202 -183.663 GPRESSURE: 948400 182.521 9.91627 1.41557 -42.6997 146.839 165.025 -27.3972 360.834 -143.77 PRESSAVG: 948400 36.5922 32.0452 2.91898 32.0452 -16.1777 83.7225 2.91898 83.7225 -16.9252 GPRESSAVG: 948400 39.5453 40.0911 6.80096 40.2641 -22.2613 75.7296 -6.80796 83.0127 -14.6347 ENERGY: 948400 2920.5332 12392.4990 6555.9630 260.6288 -121022.9854 1608.6539 0.0000 0.0000 31798.8880 -65485.8194 309.6528 -65264.9996 -65266.0512 308.9691 45.0635 61.8630 459924.1711 1.1631 0.8831 PRESSURE: 948450 123.686 -18.2326 75.1305 -18.2326 328.599 155.375 75.1305 155.375 35.1777 GPRESSURE: 948450 64.259 10.6571 135.725 -45.5713 454.384 40.7225 31.9413 320.055 59.9138 PRESSAVG: 948450 65.2702 -5.70298 40.1494 -5.70298 85.4879 34.4471 40.1494 34.4471 -57.372 GPRESSAVG: 948450 61.3369 1.88509 36.0469 -6.81339 83.1539 35.4425 50.2611 45.3147 -55.5358 ENERGY: 948450 2847.9933 12575.0934 6616.1910 257.0786 -120980.7656 1557.7041 0.0000 0.0000 31696.6415 -65430.0637 308.6572 -65208.4217 -65212.9729 309.2564 162.4878 192.8522 460154.1826 31.1287 29.6517 PRESSURE: 948500 33.6874 280.96 -213.473 280.96 177.427 -165.951 -213.473 -165.951 238.641 GPRESSURE: 948500 57.208 169.299 -1.25259 263.035 193.322 -204.677 -330.503 -141.846 267.037 PRESSAVG: 948500 -201.942 58.1435 39.5444 58.1435 112.512 38.3659 39.5444 38.3659 -13.9504 GPRESSAVG: 948500 -200.829 44.671 54.9574 59.8174 116.754 42.0982 36.4849 33.0426 -18.3427 TIMING: 948500 CPU: 5670.89, 0.0288491/step Wall: 5670.89, 0.0288491/step, 0.428729 hours remaining, 81829 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 948500 2802.4598 12618.4269 6526.4982 247.0345 -121190.2444 1697.6788 0.0000 0.0000 31881.1025 -65417.0436 310.4534 -65196.3090 -65192.4377 310.1684 149.9186 172.5223 460400.3326 -34.4601 -34.1391 PRESSURE: 948550 -20.3592 -147.623 -8.28024 -147.623 -693.999 48.3177 -8.28024 48.3177 -214.39 GPRESSURE: 948550 -55.7612 49.9507 -261.014 -100.913 -707.682 45.2981 -49.3658 59.4679 -117.187 PRESSAVG: 948550 1.41238 -72.9289 -91.9612 -72.9289 -194.248 -34.9663 -91.9612 -34.9663 17.3319 GPRESSAVG: 948550 10.2074 -50.5382 -105.635 -79.9857 -203.535 -26.1953 -95.6992 -41.7667 18.6502 ENERGY: 948550 2886.5016 12538.4105 6595.5626 267.3308 -120770.0865 1242.7827 0.0000 0.0000 31792.5190 -65446.9793 309.5908 -65225.0530 -65226.5500 310.5741 -309.5830 -293.5436 460213.4617 -58.5011 -58.2256 PRESSURE: 948600 -76.091 64.3053 -114.088 64.3053 -526.884 -44.7667 -114.088 -44.7667 86.4361 GPRESSURE: 948600 -118.256 122.938 -119.345 -94.1302 -266.036 27.4463 -159.392 -1.85164 -36.4242 PRESSAVG: 948600 24.2457 -4.6116 1.35809 -4.6116 -171.556 7.37424 1.35809 7.37424 2.36953 GPRESSAVG: 948600 24.4019 -12.2256 -2.46311 5.94658 -174.363 1.98426 7.77044 9.25698 4.23702 ENERGY: 948600 2843.6221 12410.2057 6567.6042 249.8166 -120778.2252 1384.3345 0.0000 0.0000 31844.1730 -65478.4691 310.0938 -65259.4648 -65249.3266 310.2107 -172.1795 -140.2386 459379.5892 -48.3135 -48.5748 PRESSURE: 948650 -326.035 162.775 -246.224 162.775 -535.583 218.361 -246.224 218.361 -227.855 GPRESSURE: 948650 -290.066 188.212 -221.53 85.3089 -581.333 197.868 -216.026 113.647 -197.188 PRESSAVG: 948650 -10.9217 63.7564 -117.57 63.7564 -215.306 14.9001 -117.57 14.9001 37.9553 GPRESSAVG: 948650 -9.89868 68.8738 -105.075 47.739 -211.196 20.0776 -125.968 11.1181 37.7265 ENERGY: 948650 2942.3305 12479.9860 6570.4580 248.2679 -120943.5546 1383.7480 0.0000 0.0000 31844.8975 -65473.8667 310.1008 -65252.6091 -65255.4338 310.2699 -363.1577 -356.1954 459775.2441 -62.7575 -61.1226 PRESSURE: 948700 -8.82255 -264.133 322.858 -264.133 366.008 37.5775 322.858 37.5775 17.1653 GPRESSURE: 948700 152.526 -68.5814 463.881 -158.493 276.929 -83.5453 264.606 167.694 80.5613 PRESSAVG: 948700 -8.54129 6.34245 -78.3089 6.34245 58.6208 53.4406 -78.3089 53.4406 -76.1495 GPRESSAVG: 948700 -0.22667 7.48909 -76.2138 1.23229 48.2584 40.8824 -67.8905 57.4854 -75.2549 ENERGY: 948700 2869.2142 12497.8878 6634.0044 238.8441 -121017.2264 1499.5929 0.0000 0.0000 31688.8892 -65588.7938 308.5817 -65369.9637 -65361.0726 309.6821 124.7836 170.0056 459083.5882 -8.6900 -9.0744 PRESSURE: 948750 134.013 -111.76 -145.164 -111.76 58.2718 -286.04 -145.164 -286.04 -56.3468 GPRESSURE: 948750 109.635 42.4195 -227.946 -58.0476 166.649 -228.582 -88.2007 -341.456 -7.92664 PRESSAVG: 948750 -265.628 -23.237 -72.9503 -23.237 -77.007 -119.108 -72.9503 -119.108 -63.3651 GPRESSAVG: 948750 -270.681 -32.4223 -80.8669 -18.8728 -68.6271 -119.796 -76.7072 -121.3 -68.6174 ENERGY: 948750 2873.9508 12352.7953 6609.1042 235.0494 -121023.7687 1313.9360 0.0000 0.0000 32027.5667 -65611.3663 311.8797 -65391.7213 -65387.7694 310.4230 45.3126 89.4522 459244.9542 -135.3335 -135.9750 PRESSURE: 948800 -227.769 -50.5805 232.611 -50.5805 47.3861 -107.57 232.611 -107.57 -465.611 GPRESSURE: 948800 -235.43 -31.3418 232.768 43.045 -58.2004 -20.0926 133.585 -28.3003 -303.148 PRESSAVG: 948800 0.0431901 16.3668 10.4481 16.3668 -66.7152 -25.5466 10.4481 -25.5466 -84.9887 GPRESSAVG: 948800 -5.81785 16.8595 19.8759 25.4612 -71.1791 -18.2682 2.14818 -27.1303 -77.56 ENERGY: 948800 2962.2081 12404.8363 6607.1370 248.1537 -120841.4567 1301.8471 0.0000 0.0000 31910.1107 -65407.1637 310.7359 -65190.3746 -65177.0485 310.3502 -215.3313 -198.9260 459361.7670 -50.5536 -51.5190 PRESSURE: 948850 212.101 299.73 144.352 299.73 -193.554 230.896 144.352 230.896 237.903 GPRESSURE: 948850 122.981 319.468 135.746 198.489 -204.339 232.187 198.333 205.768 371.237 PRESSAVG: 948850 43.4829 11.0069 15.0639 11.0069 -37.2627 160.527 15.0639 160.527 -38.0352 GPRESSAVG: 948850 46.1137 10.3785 19.3494 12.9756 -39.422 155.579 16.9604 163.326 -38.2663 ENERGY: 948850 2893.4325 12582.2877 6534.7107 249.7220 -121005.1308 1538.1148 0.0000 0.0000 31976.1643 -65230.6988 311.3791 -65008.3396 -65012.5047 309.8238 85.4831 96.6263 459580.8346 -10.6050 -10.5249 PRESSURE: 948900 -459.483 156.232 -475.407 156.232 -207.158 -10.9095 -475.407 -10.9095 -815.761 GPRESSURE: 948900 -473.32 148.756 -485.333 179.701 -227.791 64.503 -393.513 -120.275 -740.298 PRESSAVG: 948900 27.4837 8.55131 -59.9136 8.55131 48.5072 28.2352 -59.9136 28.2352 152.173 GPRESSAVG: 948900 22.827 7.68785 -74.1532 13.6434 55.4211 36.6184 -54.5117 27.1307 147.159 ENERGY: 948900 2898.9323 12536.4302 6534.2322 252.5202 -120489.9347 1202.5322 0.0000 0.0000 31836.7721 -65228.5155 310.0217 -65004.2478 -65014.1882 311.5088 -494.1342 -480.4698 460777.2803 76.0547 75.1356 PRESSURE: 948950 325.664 31.5568 -11.9447 31.5568 9.16122 284.525 -11.9447 284.525 158.83 GPRESSURE: 948950 345.784 6.0799 -17.7783 -68.6848 -99.0927 293.518 -121.637 277.593 325.332 PRESSAVG: 948950 -73.6632 33.826 43.805 33.826 -49.7294 -120.204 43.805 -120.204 -7.38946 GPRESSAVG: 948950 -67.7368 42.6384 33.4437 26.0828 -50.9854 -114.19 37.2358 -130.935 -9.93058 ENERGY: 948950 2834.5434 12363.2788 6534.1891 227.0354 -121057.5228 1720.4441 0.0000 0.0000 32048.7438 -65329.2882 312.0859 -65107.7232 -65106.1477 311.4075 164.5518 190.6746 460297.1952 -43.5940 -42.8842 PRESSURE: 949000 -36.6682 -304.092 86.9651 -304.092 -141.36 327.352 86.9651 327.352 305.881 GPRESSURE: 949000 -27.594 -187.174 243.945 -315.587 -46.0527 340.905 31.4805 373.8 246.457 PRESSAVG: 949000 -8.94559 70.9384 -32.4556 70.9384 -119.234 128.338 -32.4556 128.338 -37.1214 GPRESSAVG: 949000 -7.15858 63.2557 -16.1272 69.6601 -122.213 122.969 -31.1308 134.998 -33.9187 TIMING: 949000 CPU: 5685.28, 0.0287873/step Wall: 5685.28, 0.0287873/step, 0.423814 hours remaining, 81926 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 949000 2879.4257 12523.5990 6527.1929 243.1136 -120829.5621 1510.0314 0.0000 0.0000 31858.5337 -65287.6659 310.2336 -65065.4968 -65067.1448 310.9658 42.6176 57.6034 460940.2537 -55.1003 -54.4301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 949000 WRITING COORDINATES TO DCD FILE AT STEP 949000 WRITING COORDINATES TO RESTART FILE AT STEP 949000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 949000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 949050 -265.56 -55.1767 -86.4962 -55.1767 -208.891 -56.204 -86.4962 -56.204 -270.138 GPRESSURE: 949050 -277.111 -9.78699 -98.4795 -165.427 -246.407 -71.2556 -186.955 -1.63234 -170.253 PRESSAVG: 949050 -14.6926 64.5341 12.864 64.5341 -166.151 38.3234 12.864 38.3234 -27.6039 GPRESSAVG: 949050 -28.7172 76.7543 9.00376 63.7956 -160.927 27.6729 4.96436 40.8848 -28.4707 ENERGY: 949050 2908.7846 12350.4199 6563.4181 273.7915 -120568.9666 1379.7467 0.0000 0.0000 31658.1187 -65434.6871 308.2820 -65208.8043 -65225.3912 309.5331 -248.1964 -231.2570 460959.5444 -69.4824 -72.7051 PRESSURE: 949100 -596.412 -2.37314 87.3153 -2.37314 -347.491 -55.1523 87.3153 -55.1523 -423.099 GPRESSURE: 949100 -491.028 -148.633 162.882 -55.0513 -317.916 42.9829 39.4344 -100.096 -475.904 PRESSAVG: 949100 -156.232 98.076 107.849 98.076 -133.009 -28.8768 107.849 -28.8768 -161.232 GPRESSAVG: 949100 -149.618 93.3787 115.481 91.7266 -147.331 -23.3696 106.498 -40.9525 -155.275 ENERGY: 949100 2862.5662 12303.6048 6511.2672 265.4600 -120516.9892 1265.5337 0.0000 0.0000 31934.0680 -65374.4892 310.9692 -65151.8830 -65159.0401 310.1976 -455.6672 -428.2824 460927.5692 -150.1576 -150.7416 PRESSURE: 949150 -151.319 -284.028 104.688 -284.028 60.8244 30.156 104.688 30.156 -267.767 GPRESSURE: 949150 -202.601 -243.63 22.4132 -276.132 185.262 -66.2743 110.804 90.7441 -265.932 PRESSAVG: 949150 -18.2361 -97.8082 -32.427 -97.8082 22.9589 20.682 -32.427 20.682 13.3154 GPRESSAVG: 949150 -21.0047 -97.0083 -35.3243 -96.8015 35.9263 20.714 -41.7778 25.6964 8.57662 ENERGY: 949150 2874.7237 12424.4590 6476.1021 247.8091 -120942.1604 1574.3760 0.0000 0.0000 31946.5692 -65398.1214 311.0909 -65173.8291 -65187.4037 311.3773 -119.4207 -94.4237 459722.0798 6.0127 7.8328 PRESSURE: 949200 166.588 176.243 179.497 176.243 -298.744 329.155 179.497 329.155 -79.1681 GPRESSURE: 949200 249.949 215.746 194.927 314.978 -302.703 180.948 101.778 134.346 -130.749 PRESSAVG: 949200 156.042 68.6955 -59.6409 68.6955 59.4879 63.4051 -59.6409 63.4051 -15.5342 GPRESSAVG: 949200 158.538 62.7576 -59.5062 77.6816 59.7821 56.7314 -61.167 65.8111 -23.1503 ENERGY: 949200 2865.4068 12532.4329 6595.0236 266.8770 -120680.6474 1267.1690 0.0000 0.0000 31930.6806 -65223.0575 310.9362 -64996.0028 -65018.4973 311.1120 -70.4413 -61.1678 459679.7039 66.6651 65.0566 PRESSURE: 949250 -337.902 304.711 153.264 304.711 -307.559 -143.799 153.264 -143.799 -143.269 GPRESSURE: 949250 -280.86 314.321 132.703 201.847 -193.335 -39.0548 14.9937 -38.6269 -202.334 PRESSAVG: 949250 -113.709 49.6267 12.4025 49.6267 -19.9006 -79.45 12.4025 -79.45 -63.0614 GPRESSAVG: 949250 -105.765 59.3261 1.63889 49.2343 -26.6525 -72.9373 19.0945 -79.0266 -66.0055 ENERGY: 949250 2895.0427 12350.5217 6516.9737 263.0470 -120505.4900 1174.9420 0.0000 0.0000 31942.8934 -65362.0693 311.0551 -65139.7399 -65141.0031 310.3507 -262.9100 -225.5096 459016.8965 -65.5571 -66.1411 PRESSURE: 949300 -499.54 -144.904 -227.97 -144.904 -228.087 453.265 -227.97 453.265 -443.194 GPRESSURE: 949300 -433.467 -190.795 -328.477 -121.615 -326.57 457.192 -71.9967 324.446 -326.806 PRESSAVG: 949300 19.6223 -16.0188 55.9421 -16.0188 44.3205 112.612 55.9421 112.612 -75.2081 GPRESSAVG: 949300 15.6646 -12.0394 63.2078 -25.6973 44.5747 101.298 54.7233 111.898 -74.219 ENERGY: 949300 2912.3426 12582.3334 6517.8815 251.0706 -120500.9274 1043.1297 0.0000 0.0000 31852.3447 -65341.8249 310.1734 -65118.6857 -65122.7270 311.0072 -390.2737 -362.2810 459672.0109 -3.7551 -4.6599 PRESSURE: 949350 74.7356 -108.022 -211.382 -108.022 -252.854 -313.815 -211.382 -313.815 15.1273 GPRESSURE: 949350 193.304 -98.4715 -210.905 -63.2176 -352.526 -202.079 -16.6949 -294.604 48.0479 PRESSAVG: 949350 -91.0545 70.3873 17.1015 70.3873 -301.679 31.8116 17.1015 31.8116 -62.1383 GPRESSAVG: 949350 -84.614 65.672 15.1113 80.4611 -302.277 42.9464 27.961 30.5584 -62.7537 ENERGY: 949350 2915.6477 12544.7650 6554.8352 252.0605 -120878.4596 1339.7105 0.0000 0.0000 31937.8466 -65333.5941 311.0060 -65108.8027 -65118.1694 310.8205 -54.3303 -37.0581 459247.0732 -151.6241 -149.8815 PRESSURE: 949400 -52.4777 42.2541 -117.044 42.2541 -3.80964 -146.833 -117.044 -146.833 208.658 GPRESSURE: 949400 -87.9379 82.2356 -71.1267 42.2035 26.1473 -185.57 -153.154 -215.779 244.486 PRESSAVG: 949400 -196.158 6.83252 107.803 6.83252 -230.542 -13.104 107.803 -13.104 52.3074 GPRESSAVG: 949400 -201.52 5.61711 103.019 8.20287 -229.356 3.74515 103.166 -8.08352 53.9794 ENERGY: 949400 2920.9779 12553.4809 6591.9880 269.5453 -120852.7720 1318.0311 0.0000 0.0000 31794.9013 -65403.8475 309.6140 -65181.4987 -65180.2492 310.4400 50.7903 60.8985 459287.6258 -124.7977 -125.6320 PRESSURE: 949450 -428.037 303.071 -154.264 303.071 213.541 -403.609 -154.264 -403.609 361.851 GPRESSURE: 949450 -346.794 284.552 -299.398 121.037 189.388 -259.249 -77.1994 -457.315 379.357 PRESSAVG: 949450 -66.1474 64.7063 20.7093 64.7063 -39.2049 -3.08182 20.7093 -3.08182 87.3041 GPRESSAVG: 949450 -58.1585 52.8831 22.7304 72.5854 -43.257 -16.6669 13.5262 -3.98209 86.3917 ENERGY: 949450 2852.8699 12439.3494 6588.7668 260.0758 -120633.9331 1235.8204 0.0000 0.0000 31740.1207 -65516.9300 309.0805 -65293.4436 -65298.5725 309.7393 49.1185 73.9835 458836.2221 -6.0161 -5.0079 PRESSURE: 949500 -67.3892 -138.169 -38.6332 -138.169 -65.4527 -120.34 -38.6332 -120.34 374.659 GPRESSURE: 949500 -23.6167 -24.1681 26.5157 -209.092 -122.885 87.9122 9.78295 -30.7702 439.621 PRESSAVG: 949500 -103.614 59.033 -76.2125 59.033 13.5185 -157.701 -76.2125 -157.701 31.2576 GPRESSAVG: 949500 -113.066 70.8576 -75.6594 46.1719 24.3076 -152.529 -84.3457 -147.27 35.4669 TIMING: 949500 CPU: 5699.8, 0.0290376/step Wall: 5699.8, 0.0290376/step, 0.423465 hours remaining, 81798 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 949500 2856.5453 12498.9706 6604.3685 252.4357 -120799.9330 1362.1194 0.0000 0.0000 31701.3209 -65524.1726 308.7027 -65302.1762 -65305.1867 310.1279 80.6057 97.7067 457679.4638 -19.6127 -17.7637 PRESSURE: 949550 -71.0897 -65.6208 82.9388 -65.6208 -92.5741 72.1166 82.9388 72.1166 -239.468 GPRESSURE: 949550 -35.9872 -125.039 123.155 -108.01 -106.867 -38.57 65.9773 -83.1238 -175.52 PRESSAVG: 949550 -169.089 -137.606 -9.22768 -137.606 -68.9344 -30.9321 -9.22768 -30.9321 17.0347 GPRESSAVG: 949550 -158.049 -148.884 -9.81205 -139.461 -77.4254 -31.3298 -0.476284 -42.7979 12.4447 ENERGY: 949550 2878.6253 12444.8862 6559.7497 235.3422 -120948.6607 1378.3058 0.0000 0.0000 31973.2200 -65478.5315 311.3504 -65259.1385 -65252.6134 310.3450 -134.3771 -106.1245 458711.5713 -73.6630 -74.3431 PRESSURE: 949600 -315.092 -179.429 -279.207 -179.429 -219.953 -16.6421 -279.207 -16.6421 7.72202 GPRESSURE: 949600 -235.065 -39.314 -166.138 -241.794 -224.116 39.9602 -229.816 -41.6128 29.4929 PRESSAVG: 949600 -208.62 8.8176 -172.427 8.8176 -32.3113 -63.7477 -172.427 -63.7477 114.498 GPRESSAVG: 949600 -206.524 18.1436 -179.431 13.17 -37.773 -66.7226 -180.438 -45.8517 112.273 ENERGY: 949600 2888.0152 12431.9223 6573.6867 242.6666 -120802.2273 1274.8649 0.0000 0.0000 31878.7464 -65512.3252 310.4305 -65287.8849 -65299.7392 310.6003 -175.7742 -143.2295 459675.6630 -42.1442 -44.0081 PRESSURE: 949650 90.8213 -44.5982 38.4201 -44.5982 -420.694 39.3286 38.4201 39.3286 149.615 GPRESSURE: 949650 32.9621 -93.2382 -152.546 -106.482 -311.885 12.4282 177.959 -143.918 155.043 PRESSAVG: 949650 -187.28 -30.6775 18.9707 -30.6775 -205.928 -73.2938 18.9707 -73.2938 1.01306 GPRESSAVG: 949650 -199.195 -32.4111 25.5739 -30.2027 -206.826 -82.3117 19.4745 -88.2438 9.5721 ENERGY: 949650 2894.4466 12438.7578 6534.0082 248.9283 -120954.2174 1386.6166 0.0000 0.0000 31778.6727 -65672.7872 309.4560 -65449.7021 -65455.3656 309.7575 -60.0857 -41.2935 459993.5115 -130.7318 -132.1496 PRESSURE: 949700 -191.906 97.85 141.678 97.85 308.879 -204.915 141.678 -204.915 261.622 GPRESSURE: 949700 -151.525 162.426 -10.6613 3.03523 232.611 -45.2004 202.744 -241.113 379.333 PRESSAVG: 949700 -17.2261 17.5955 -10.748 17.5955 -47.3782 -100.561 -10.748 -100.561 -40.8514 GPRESSAVG: 949700 -13.9712 22.7092 -17.1367 13.23 -43.557 -95.6992 -21.6522 -96.7089 -45.0552 ENERGY: 949700 2933.8232 12395.6928 6573.3716 269.7006 -121163.6275 1607.4412 0.0000 0.0000 31761.5282 -65622.0699 309.2890 -65397.5619 -65409.6166 309.1135 126.1982 153.4730 458938.2314 -35.1519 -34.1945 PRESSURE: 949750 -120.961 216.839 26.3725 216.839 -91.8567 227.216 26.3725 227.216 -74.0362 GPRESSURE: 949750 -78.1367 308.204 72.7841 172.578 -96.4321 283.927 240.167 165.466 -48.3137 PRESSAVG: 949750 -58.2211 -40.7862 78.9992 -40.7862 -116.912 -56.0194 78.9992 -56.0194 -10.0366 GPRESSAVG: 949750 -54.3674 -53.903 82.2443 -29.8094 -116.709 -54.2371 88.6902 -60.546 -15.0822 ENERGY: 949750 2794.2923 12267.9983 6603.0131 272.5338 -120978.2187 1322.3845 0.0000 0.0000 32190.5504 -65527.4463 313.4668 -65308.4559 -65300.4659 310.9663 -95.6180 -74.2942 459550.4078 -61.7232 -62.0530 PRESSURE: 949800 174.96 107.752 34.9054 107.752 68.1982 -324.422 34.9054 -324.422 515.488 GPRESSURE: 949800 144.552 102.031 -33.674 169.506 219.002 -317.084 108.416 -294.606 526.676 PRESSAVG: 949800 -76.9688 158.94 -118.312 158.94 35.6642 -2.13116 -118.312 -2.13116 124.54 GPRESSAVG: 949800 -81.7416 169.451 -112.895 149.094 30.7109 1.29593 -117.085 -5.61114 129.607 ENERGY: 949800 2906.0416 12378.3562 6555.5528 255.7231 -121255.6774 1681.6684 0.0000 0.0000 32034.3467 -65443.9886 311.9457 -65227.6975 -65208.3571 311.3350 252.8821 296.7433 458169.1057 27.7451 26.1920 PRESSURE: 949850 262.311 -122.422 -304.395 -122.422 -223.76 -373.449 -304.395 -373.449 -137.981 GPRESSURE: 949850 160.096 -15.1728 -350.361 15.9227 -161.101 -229.929 -418.466 -362.138 -20.8052 PRESSAVG: 949850 -65.0242 -45.0776 -167.287 -45.0776 -0.150611 -95.9146 -167.287 -95.9146 3.87115 GPRESSAVG: 949850 -64.7373 -46.6499 -185.558 -30.9272 -1.35039 -92.0625 -156.552 -95.3272 2.00255 ENERGY: 949850 2961.0431 12385.6359 6570.5565 272.7010 -120742.5688 1192.9904 0.0000 0.0000 31979.2535 -65380.3883 311.4092 -65159.6437 -65157.0903 311.1651 -33.1431 -7.2702 459072.2720 -20.4345 -21.3617 PRESSURE: 949900 -423.513 32.1468 113.667 32.1468 -58.0231 87.5188 113.667 87.5188 -131.846 GPRESSURE: 949900 -348.272 90.6136 65.9486 -45.8252 -131.524 -23.3498 28.7431 164.596 -93.2746 PRESSAVG: 949900 -71.7718 33.883 -67.6086 33.883 61.5576 -101.062 -67.6086 -101.062 9.26466 GPRESSAVG: 949900 -72.6468 37.5084 -57.707 29.535 60.593 -110.324 -83.1951 -95.2057 7.33832 ENERGY: 949900 2897.4797 12641.6090 6625.8673 271.0135 -120699.6706 1279.6613 0.0000 0.0000 31568.5913 -65415.4485 307.4102 -65192.6764 -65199.1180 310.2985 -204.4606 -191.0235 459000.8490 -0.3165 -1.5718 PRESSURE: 949950 -230.308 25.6386 194.448 25.6386 395.752 266.251 194.448 266.251 -99.9992 GPRESSURE: 949950 -96.0017 89.2889 118.972 -96.7644 252.997 268.518 319.331 202.785 12.2426 PRESSAVG: 949950 15.4812 -63.9973 167.868 -63.9973 -102.989 -46.1778 167.868 -46.1778 -11.7459 GPRESSAVG: 949950 13.932 -62.948 166.144 -66.8574 -102.853 -43.127 163.835 -41.1917 -9.47109 ENERGY: 949950 2912.2667 12385.5023 6574.9814 258.6422 -120938.3179 1352.7183 0.0000 0.0000 32185.3028 -65268.9042 313.4157 -65047.4254 -65048.2446 310.9162 21.8151 56.4127 458570.9292 -33.0847 -32.7973 WRITING COORDINATES TO DCD FILE AT STEP 950000 WRITING COORDINATES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 950000 -195.516 84.7211 -2.95364 84.7211 -274.189 193.195 -2.95364 193.195 -319.025 GPRESSURE: 950000 -260.483 171.789 -19.4064 50.6511 -160.627 160.785 -88.2302 252.788 -330.887 PRESSAVG: 950000 71.8894 -12.9237 43.5435 -12.9237 155.861 -71.5068 43.5435 -71.5068 37.2992 GPRESSAVG: 950000 67.0034 -15.5787 38.301 -8.82122 155.14 -65.1466 57.5007 -87.7263 43.2244 TIMING: 950000 CPU: 5714.27, 0.0289336/step Wall: 5714.27, 0.0289336/step, 0.417929 hours remaining, 81951 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950000 2869.2299 12588.4002 6596.4347 268.4103 -121020.2593 1253.5621 0.0000 0.0000 32111.9558 -65332.2663 312.7014 -65112.8207 -65101.5419 311.8525 -262.9103 -250.6655 459260.9810 88.3499 88.4560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 950000 PRESSURE: 950050 349.907 222.977 -155.055 222.977 -272.615 -171.026 -155.055 -171.026 209.714 GPRESSURE: 950050 374.027 126.579 -137.63 142.318 -230.507 -127.805 -171.855 -59.4792 193.884 PRESSAVG: 950050 73.8503 78.9519 64.3673 78.9519 -136.851 -73.5801 64.3673 -73.5801 -39.0179 GPRESSAVG: 950050 74.2958 87.2775 63.166 69.3188 -139.675 -75.481 59.179 -60.9264 -37.706 ENERGY: 950050 2867.4790 12463.4279 6591.8663 259.4501 -120950.6264 1447.3168 0.0000 0.0000 31985.2603 -65335.8260 311.4677 -65114.7610 -65111.9473 310.7562 95.6685 112.4680 459179.0619 -34.0062 -34.3618 PRESSURE: 950100 -449.253 -61.3327 -125.171 -61.3327 -163.993 -117.359 -125.171 -117.359 -120.573 GPRESSURE: 950100 -435.039 -9.40373 -93.2946 6.04694 -51.5074 -110.027 -160.482 -112.829 -120.355 PRESSAVG: 950100 41.1246 50.2188 70.9704 50.2188 -89.6262 -15.7348 70.9704 -15.7348 0.433836 GPRESSAVG: 950100 45.4466 31.6425 67.687 69.1099 -91.4483 -14.9829 60.5056 -20.6739 -2.14198 ENERGY: 950100 2847.0115 12503.1152 6552.4508 279.8404 -120523.5468 1236.5767 0.0000 0.0000 31793.9987 -65310.5535 309.6052 -65085.6952 -65096.9247 310.0357 -244.6061 -202.3003 459228.1047 -16.0226 -16.0479 PRESSURE: 950150 -241.145 253.152 -200.18 253.152 -519.571 136.122 -200.18 136.122 178.717 GPRESSURE: 950150 -263.726 314.864 -138.742 136.684 -448.114 75.7532 34.7177 205.755 248.722 PRESSAVG: 950150 -145.016 31.954 -78.2609 31.954 -171.792 26.6027 -78.2609 26.6027 -0.709756 GPRESSAVG: 950150 -140.299 42.0985 -82.4092 22.7207 -168.332 10.8866 -71.8872 30.5687 -6.23573 ENERGY: 950150 2900.6581 12531.0924 6568.7874 256.1421 -120663.7138 1086.7249 0.0000 0.0000 31894.1616 -65426.1473 310.5806 -65204.0774 -65204.0121 309.4532 -193.9994 -154.3726 459253.8593 -105.8392 -104.9555 PRESSURE: 950200 -118.543 -44.1687 202.309 -44.1687 35.4759 -95.9943 202.309 -95.9943 68.6945 GPRESSURE: 950200 -201.612 138.3 287.075 90.8165 122.746 -92.7707 155.479 -119.636 132.414 PRESSAVG: 950200 -253.16 -9.99235 -65.1987 -9.99235 -141.674 116.408 -65.1987 116.408 2.87899 GPRESSAVG: 950200 -254.214 -5.26213 -57.6572 -8.2166 -151.045 132.089 -63.4322 116.639 5.21786 ENERGY: 950200 2841.1709 12513.8259 6578.1393 249.3596 -120559.0423 1103.2093 0.0000 0.0000 31919.0580 -65354.2794 310.8230 -65134.9492 -65125.5089 310.0031 -4.7909 17.8494 459430.4723 -130.6517 -133.3469 PRESSURE: 950250 -316.851 63.0485 167.53 63.0485 -132.111 -189.435 167.53 -189.435 -162.801 GPRESSURE: 950250 -319.595 107.903 129.746 51.3679 -27.0956 -123.186 150.993 -184.697 -139.519 PRESSAVG: 950250 -281.271 27.6263 158.619 27.6263 -71.7689 98.8431 158.619 98.8431 1.98229 GPRESSAVG: 950250 -284.495 28.9771 168.038 29.76 -61.3609 100.351 159.634 99.9714 -0.351419 ENERGY: 950250 2922.0508 12344.5628 6566.8893 234.4816 -120511.9489 1135.5799 0.0000 0.0000 31910.6339 -65397.7508 310.7410 -65177.4022 -65176.2078 309.4386 -203.9210 -162.0700 459231.4354 -117.0191 -115.4026 PRESSURE: 950300 -99.5345 57.2097 -153.077 57.2097 -399.514 9.98842 -153.077 9.98842 125.981 GPRESSURE: 950300 84.1123 -67.4666 -174.237 118.225 -421.608 -2.6013 -138.218 -82.0827 121.46 PRESSAVG: 950300 -37.0765 -24.0361 16.4912 -24.0361 229.363 -73.9483 16.4912 -73.9483 29.0118 GPRESSAVG: 950300 -32.507 -30.6265 2.62562 -17.1221 229.022 -69.063 20.3399 -72.6348 29.7757 ENERGY: 950300 2923.2805 12445.7410 6562.3370 256.4312 -121024.7250 1526.6343 0.0000 0.0000 31924.5084 -65385.7927 310.8761 -65165.5734 -65162.7725 310.9777 -124.3558 -72.0119 459095.1943 73.7662 75.4301 PRESSURE: 950350 -318.509 -159.163 55.8449 -159.163 326.639 122.664 55.8449 122.664 -141.17 GPRESSURE: 950350 -290.88 -111.146 20.5459 -106.181 308.905 131.091 -161.427 167.495 -99.4442 PRESSAVG: 950350 26.0214 46.5133 -31.5077 46.5133 46.8505 92.7415 -31.5077 92.7415 -56.2914 GPRESSAVG: 950350 24.9328 51.3979 -28.2647 45.2997 43.0139 90.9188 -26.1027 92.3702 -54.5823 ENERGY: 950350 2929.3514 12402.6252 6520.5099 251.2000 -120832.9573 1240.5723 0.0000 0.0000 32078.3129 -65410.3856 312.3738 -65187.4406 -65192.8169 311.4161 -44.3468 -27.1396 459487.0195 5.5268 4.4548 PRESSURE: 950400 -139.931 -229.148 -107.211 -229.148 84.9526 216.197 -107.211 216.197 414.906 GPRESSURE: 950400 -99.3431 -227.608 -151.034 -124.388 174.452 154.129 -143.4 246.933 336.791 PRESSAVG: 950400 -118.484 -79.5983 15.3757 -79.5983 -60.4397 -73.3255 15.3757 -73.3255 8.59714 GPRESSAVG: 950400 -120.015 -77.9351 14.2925 -85.1478 -61.0606 -66.6405 7.53397 -72.8434 12.1615 ENERGY: 950400 2894.5452 12405.2144 6523.4573 256.7869 -120696.4011 1233.0562 0.0000 0.0000 31859.5823 -65523.7588 310.2438 -65301.4914 -65299.8377 310.4891 119.9757 137.2999 459198.4035 -56.7754 -56.3046 PRESSURE: 950450 -575.549 -47.1659 5.24498 -47.1659 199.142 187.066 5.24498 187.066 -313.592 GPRESSURE: 950450 -537.547 -98.7855 124.306 -196.668 115.52 102.229 -8.22895 163.8 -175.376 PRESSAVG: 950450 149.114 -20.9232 2.05762 -20.9232 -49.945 65.8129 2.05762 65.8129 -7.0129 GPRESSAVG: 950450 149.992 -27.0837 -0.166828 -19.0028 -49.8469 53.7119 -7.66155 60.5783 -7.45013 ENERGY: 950450 2929.6312 12437.5458 6563.8671 256.3869 -120842.2232 1367.9196 0.0000 0.0000 31845.8424 -65441.0302 310.1100 -65221.5564 -65214.0418 310.3672 -229.9997 -199.1343 459352.5562 30.7186 30.8983 PRESSURE: 950500 -134.035 -169.221 106.12 -169.221 -131.529 -424 106.12 -424 -83.6821 GPRESSURE: 950500 -145.826 -177.749 68.587 -191.427 -64.1773 -410.256 0.900262 -395.125 -80.8146 PRESSAVG: 950500 -39.5028 130.842 -41.1982 130.842 163.089 12.5016 -41.1982 12.5016 41.3111 GPRESSAVG: 950500 -34.9746 123.181 -37.8262 130.401 162.642 21.3358 -34.5166 11.177 39.0037 TIMING: 950500 CPU: 5728.73, 0.0289273/step Wall: 5728.73, 0.0289273/step, 0.413821 hours remaining, 81793 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950500 2843.3589 12460.5560 6545.3378 291.1678 -120470.5023 1193.0132 0.0000 0.0000 31801.6943 -65335.3743 309.6801 -65113.3261 -65117.0406 310.4597 -116.4154 -96.9392 458987.0104 54.9658 55.5571 PRESSURE: 950550 -72.0193 123.378 -75.7908 123.378 -143.835 -142.452 -75.7908 -142.452 144.252 GPRESSURE: 950550 -66.9007 158.851 -79.8639 145.459 1.82054 -45.3102 -64.2348 -158.024 104.768 PRESSAVG: 950550 -85.2405 -26.966 16.4275 -26.966 48.3928 70.069 16.4275 70.069 35.4503 GPRESSAVG: 950550 -86.6157 -19.2073 3.59752 -30.5025 54.2644 66.9588 20.2377 84.0892 32.023 ENERGY: 950550 2933.5703 12568.6464 6575.6489 268.0013 -120768.4318 1266.7317 0.0000 0.0000 31846.5683 -65309.2649 310.1171 -65086.4375 -65093.0246 310.7253 -23.8674 13.2293 457777.7186 -0.4658 -0.1094 PRESSURE: 950600 -196.333 -286.272 -66.5224 -286.272 -91.0808 5.11293 -66.5224 5.11293 -84.0355 GPRESSURE: 950600 -151.387 -322.252 -114.24 -320.706 -151.842 100.716 -159.852 -86.6444 25.1953 PRESSAVG: 950600 104.76 -123.047 -12.9462 -123.047 -106.384 -29.1957 -12.9462 -29.1957 93.9673 GPRESSAVG: 950600 110.668 -119.485 -4.99547 -123.515 -108.63 -30.6299 -9.59514 -39.1427 98.3221 ENERGY: 950600 2885.9047 12507.0975 6549.3562 265.3209 -120865.5565 1305.5373 0.0000 0.0000 31989.0600 -65363.2800 311.5047 -65142.1620 -65141.8674 310.8164 -123.8165 -92.6776 457533.6754 30.7813 33.4534 PRESSURE: 950650 -393.342 -108.692 35.5951 -108.692 -12.8182 184.699 35.5951 184.699 -113.915 GPRESSURE: 950650 -285.114 -43.9998 187.673 -164.783 -9.78799 91.0549 199.809 -26.2268 -127.73 PRESSAVG: 950650 -22.921 47.6168 126.243 47.6168 186.778 -17.9942 126.243 -17.9942 -36.6792 GPRESSAVG: 950650 -28.292 42.6545 123.166 38.2308 182.17 -24.6398 134.072 -18.1521 -27.0387 ENERGY: 950650 2882.7779 12564.2007 6512.7756 224.7395 -121156.4789 1421.0194 0.0000 0.0000 32115.8154 -65435.1504 312.7390 -65217.4704 -65202.5971 311.2031 -173.3585 -140.8772 457425.2727 42.3926 42.2799 PRESSURE: 950700 -423.247 -78.7829 278.446 -78.7829 -248.941 95.4474 278.446 95.4474 -112.851 GPRESSURE: 950700 -365.704 -263.203 312.637 -62.785 -179.979 89.0939 270.598 -21.3404 -143.008 PRESSAVG: 950700 -104.123 -51.9566 10.6393 -51.9566 152.072 -32.5566 10.6393 -32.5566 5.42684 GPRESSAVG: 950700 -98.6414 -60.2851 11.8108 -43.8515 159.209 -34.6581 17.1842 -32.8083 -8.41805 ENERGY: 950700 2834.4471 12520.8150 6611.9055 259.0355 -120860.3093 1155.4113 0.0000 0.0000 31876.3448 -65602.3502 310.4071 -65382.2154 -65373.0542 310.2258 -261.6798 -229.5639 458559.8269 17.7920 17.3830 PRESSURE: 950750 -487.261 191.753 262.426 191.753 -230.657 121.96 262.426 121.96 -495.892 GPRESSURE: 950750 -417.318 163.085 106.694 -35.0482 -109.059 181.094 200.043 197.736 -603.174 PRESSAVG: 950750 -327.411 101.009 93.0074 101.009 -50.7083 71.1541 93.0074 71.1541 -32.0322 GPRESSAVG: 950750 -332.573 98.1121 90.4171 96.808 -51.563 77.4896 80.4603 72.337 -26.8747 ENERGY: 950750 2883.9426 12418.2977 6594.9896 259.9014 -120685.6497 1073.5262 0.0000 0.0000 31886.3118 -65568.6804 310.5041 -65345.8936 -65350.0003 309.3843 -404.6031 -376.5168 458780.5651 -136.7171 -137.0036 PRESSURE: 950800 -322.449 265.445 -140.352 265.445 -802.493 144.591 -140.352 144.591 -385.695 GPRESSURE: 950800 -172.162 186.317 168.071 401.215 -820.346 105.846 -167.117 -70.4811 -388.988 PRESSAVG: 950800 -174.778 16.0265 94.1399 16.0265 -58.3465 -7.29801 94.1399 -7.29801 -19.6671 GPRESSAVG: 950800 -165.108 20.4966 107.311 32.3416 -62.4647 -7.7697 87.1739 -8.24086 -19.5024 ENERGY: 950800 2934.5508 12448.0701 6607.1572 236.8794 -120877.4907 1322.9793 0.0000 0.0000 31833.4257 -65494.4282 309.9891 -65271.4482 -65277.4072 310.1526 -503.5456 -460.4984 458763.2062 -84.2637 -82.3584 PRESSURE: 950850 -110.41 -25.4723 -149.596 -25.4723 -234.862 -150.527 -149.596 -150.527 -132.845 GPRESSURE: 950850 -148.436 -161.079 -116.745 -21.2791 -225.642 -211.34 -132.838 -9.94704 -52.2786 PRESSAVG: 950850 -184.676 98.1922 132.369 98.1922 -170.681 -50.3368 132.369 -50.3368 -3.95271 GPRESSAVG: 950850 -182.525 90.4387 130.702 89.805 -172.222 -50.3561 135.328 -46.888 -3.11386 ENERGY: 950850 2921.1183 12489.4102 6581.2859 263.3748 -120595.9879 1091.5968 0.0000 0.0000 31824.5656 -65424.6363 309.9029 -65201.4688 -65207.7417 310.2970 -159.3727 -142.1188 459177.2979 -119.7699 -119.2870 PRESSURE: 950900 -227.629 97.2273 230.406 97.2273 300.413 129.335 230.406 129.335 375.858 GPRESSURE: 950900 -75.9259 132.598 120.001 106.338 223.219 70.9371 101.067 -25.1929 389.364 PRESSAVG: 950900 24.299 -2.35123 -34.0382 -2.35123 -76.0214 93.8464 -34.0382 93.8464 -19.2803 GPRESSAVG: 950900 22.2994 14.3237 -44.2886 -17.2874 -79.8542 88.1866 -30.7018 91.9609 -17.9054 ENERGY: 950900 2861.1651 12484.2646 6536.2764 257.7002 -120928.8745 1548.2818 0.0000 0.0000 31881.0822 -65360.1041 310.4532 -65139.9515 -65133.8202 310.4006 149.5474 178.8855 458404.8970 -23.6676 -25.1534 PRESSURE: 950950 -164.389 -153.223 42.5215 -153.223 -49.5957 68.035 42.5215 68.035 -280.721 GPRESSURE: 950950 -280.652 -67.0044 158.679 -183.88 213.983 58.8052 98.8398 219.494 -291.239 PRESSAVG: 950950 -87.951 3.03338 49.2843 3.03338 40.0855 -7.36042 49.2843 -7.36042 23.3803 GPRESSAVG: 950950 -92.5934 -8.7194 66.7099 26.5409 47.2701 -5.92063 48.1822 -9.37339 15.8841 ENERGY: 950950 2914.3168 12488.4901 6576.5307 247.8436 -120807.0062 1386.0251 0.0000 0.0000 31726.5962 -65467.2036 308.9488 -65245.5570 -65239.8228 310.6469 -164.9019 -119.3027 459068.9714 -8.1617 -9.8131 PRESSURE: 951000 399.234 20.7278 136.128 20.7278 -101.632 194.859 136.128 194.859 72.102 GPRESSURE: 951000 386.586 -1.62583 91.3849 -69.9526 -73.8804 208.67 143.424 223.364 137.875 PRESSAVG: 951000 34.4459 -30.2738 -52.2121 -30.2738 65.3682 144.102 -52.2121 144.102 45.545 GPRESSAVG: 951000 34.6838 -32.7606 -70.5034 -42.9721 76.33 141.296 -38.4142 149.53 37.3627 TIMING: 951000 CPU: 5743.21, 0.0289489/step Wall: 5743.21, 0.0289489/step, 0.410109 hours remaining, 81949 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 951000 2941.7685 12360.9481 6536.9980 242.6905 -120858.1270 1359.2978 0.0000 0.0000 31941.4282 -65474.9959 311.0408 -65249.6471 -65262.0390 309.6190 123.2350 150.1936 458944.8262 48.4530 49.4589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 951000 WRITING COORDINATES TO DCD FILE AT STEP 951000 WRITING COORDINATES TO RESTART FILE AT STEP 951000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 951000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 951050 -585.381 -11.6502 -206.228 -11.6502 -260.537 -306.087 -206.228 -306.087 -23.5923 GPRESSURE: 951050 -429.271 -61.9636 -85.9434 -5.48786 -227.781 -343.468 -78.002 -212.734 -148.604 PRESSAVG: 951050 53.3232 -36.9509 -66.4587 -36.9509 -85.0739 -112.681 -66.4587 -112.681 -58.0511 GPRESSAVG: 951050 61.6042 -46.1072 -70.0857 -30.8985 -101.093 -117.22 -63.6253 -117.772 -46.5906 ENERGY: 951050 2950.1840 12504.4656 6599.4718 246.8531 -120733.3430 1225.1364 0.0000 0.0000 31821.7067 -65385.5254 309.8750 -65160.6648 -65172.1773 310.8800 -289.8370 -268.5517 459343.6629 -29.9339 -28.6932 PRESSURE: 951100 52.2355 -163.672 169.857 -163.672 -94.36 -81.5835 169.857 -81.5835 -105.158 GPRESSURE: 951100 104.763 -89.5529 171.938 -119.287 -138.932 84.5176 128.79 -148.428 -17.3044 PRESSAVG: 951100 -48.8378 29.2757 -83.7616 29.2757 -149.242 -55.858 -83.7616 -55.858 62.9496 GPRESSAVG: 951100 -55.896 48.0801 -72.7942 30.5402 -132.891 -42.4238 -89.1673 -53.8951 62.4704 ENERGY: 951100 2889.8040 12369.5854 6560.2536 258.6789 -120763.8628 1180.4247 0.0000 0.0000 32011.3356 -65493.7805 311.7216 -65269.8552 -65277.0108 310.2400 -49.0940 -17.1578 459763.6281 -45.0435 -42.1055 PRESSURE: 951150 1.11622 -124.825 75.8946 -124.825 -64.8946 166.583 75.8946 166.583 -132.964 GPRESSURE: 951150 96.0705 -126.885 47.9921 -86.1042 -130.417 233.257 44.4011 55.3599 -10.2302 PRESSAVG: 951150 -72.9865 45.4384 -53.5058 45.4384 -109.983 155.747 -53.5058 155.747 41.1007 GPRESSAVG: 951150 -69.3572 47.3019 -47.3559 46.8167 -108.91 137.469 -68.7824 159.633 39.2491 ENERGY: 951150 2873.5830 12424.4124 6539.2622 272.8093 -120715.4236 1380.8684 0.0000 0.0000 31761.8099 -65462.6784 309.2918 -65243.7287 -65234.9842 310.5169 -65.5809 -14.8588 459546.5110 -47.2895 -46.3395 PRESSURE: 951200 -446.232 377.625 -48.7839 377.625 -2.41374 -314.337 -48.7839 -314.337 59.3401 GPRESSURE: 951200 -440.739 112.913 -105.016 380.99 7.47148 -281.388 -38.9046 -361.497 42.338 PRESSAVG: 951200 -165.802 44.5144 -29.7047 44.5144 44.5029 18.671 -29.7047 18.671 -83.9521 GPRESSAVG: 951200 -168.054 27.0475 -28.5292 44.7522 41.2275 24.4573 -16.2797 9.4868 -85.3143 ENERGY: 951200 2865.0868 12440.9471 6538.9313 261.8847 -120654.5518 1151.4135 0.0000 0.0000 32037.8497 -65358.4388 311.9798 -65139.0246 -65134.3729 310.0818 -129.7684 -130.3100 459117.5427 -68.4169 -70.7137 PRESSURE: 951250 -269.682 62.0885 -70.3839 62.0885 162.548 149.143 -70.3839 149.143 -21.3432 GPRESSURE: 951250 -163.073 147.292 28.3283 48.0651 6.25077 174.796 -46.9855 123.576 55.3176 PRESSAVG: 951250 7.35342 1.74584 -4.26964 1.74584 170.672 43.4162 -4.26964 43.4162 -1.92799 GPRESSAVG: 951250 9.38345 18.5963 -1.52001 -11.4342 164.135 35.3392 -14.8978 61.7012 -0.07696 ENERGY: 951250 2900.1950 12459.3612 6498.5984 267.1825 -120924.6411 1309.5636 0.0000 0.0000 31933.2977 -65556.4427 310.9617 -65332.2700 -65340.1921 311.4359 -42.8256 -33.8348 459013.1246 58.6991 57.8137 PRESSURE: 951300 -233.759 88.3279 -23.0235 88.3279 -654.657 285.702 -23.0235 285.702 66.8714 GPRESSURE: 951300 -179.418 14.0548 -69.1599 31.1324 -565.811 188.76 64.5238 244.667 18.2185 PRESSAVG: 951300 -50.3013 -75.8903 -44.6407 -75.8903 13.3553 -108.858 -44.6407 -108.858 -44.4735 GPRESSAVG: 951300 -54.7846 -85.2123 -41.8235 -66.2445 26.6856 -102.9 -34.7112 -115.152 -44.2324 ENERGY: 951300 2833.8581 12497.3958 6554.4371 246.9494 -120807.9117 1237.8152 0.0000 0.0000 31672.8765 -65764.5797 308.4257 -65543.0155 -65544.0682 309.4879 -273.8482 -242.3368 459345.6235 -27.1398 -24.1105 PRESSURE: 951350 -42.1052 158.836 302.966 158.836 -158.406 -147.963 302.966 -147.963 458.358 GPRESSURE: 951350 -1.71802 69.8278 199.194 97.8489 -37.6605 -56.8374 309.959 -220.541 414.235 PRESSAVG: 951350 -103.994 42.931 52.6574 42.931 -198.436 44.7884 52.6574 44.7884 120.972 GPRESSAVG: 951350 -98.5804 41.9452 41.048 40.6995 -198.5 45.2892 44.6406 42.7531 122.686 ENERGY: 951350 2857.4207 12438.3125 6523.9986 269.2937 -121234.4892 1660.4470 0.0000 0.0000 31640.7860 -65844.2308 308.1132 -65624.3620 -65622.0173 308.5901 85.9490 124.9520 458832.0360 -60.4857 -58.1315 PRESSURE: 951400 361.597 173.66 -203.284 173.66 44.2147 -175.365 -203.284 -175.365 -26.2728 GPRESSURE: 951400 218.34 207.213 -181.44 134.742 101.985 -102.539 -274.315 -276.479 130.862 PRESSAVG: 951400 -67.4844 -64.4752 -35.1084 -64.4752 -96.3306 64.3211 -35.1084 64.3211 -13.5052 GPRESSAVG: 951400 -73.0198 -67.5027 -21.6122 -63.8552 -90.1095 55.7644 -39.6823 58.0319 -10.1213 ENERGY: 951400 2888.7165 12462.1598 6541.2258 281.9018 -121163.7730 1561.7849 0.0000 0.0000 31666.7308 -65761.2535 308.3659 -65537.9998 -65549.6651 309.2341 126.5128 150.3958 459331.0935 -59.1067 -57.7502 PRESSURE: 951450 -290.526 167.117 207.93 167.117 425.873 92.4786 207.93 92.4786 586.092 GPRESSURE: 951450 -167.335 121.731 80.0596 207.688 458.268 153.13 115.023 -45.5342 516.057 PRESSAVG: 951450 139.871 78.5797 50.3404 78.5797 26.7188 -53.1283 50.3404 -53.1283 93.4201 GPRESSAVG: 951450 140.316 76.7414 45.1614 84.5205 26.5631 -43.2952 52.5853 -44.1432 94.6492 ENERGY: 951450 2893.9956 12338.4695 6623.4794 260.9893 -121124.9635 1605.5462 0.0000 0.0000 31751.1977 -65651.2858 309.1884 -65431.6048 -65430.7559 310.3950 240.4795 268.9965 459291.6548 86.6698 87.1762 PRESSURE: 951500 357.994 160.866 -228.775 160.866 -35.3501 -165.353 -228.775 -165.353 289.693 GPRESSURE: 951500 294.772 -85.5957 -232.298 128.134 -11.2378 -126.083 -76.2068 -342.616 352.54 PRESSAVG: 951500 165.26 -19.6114 -232.106 -19.6114 -24.8556 -91.4908 -232.106 -91.4908 -43.7472 GPRESSAVG: 951500 162.116 -23.9858 -247.021 -20.0651 -31.5276 -84.118 -227.469 -116.123 -45.7597 TIMING: 951500 CPU: 5757.75, 0.0290905/step Wall: 5757.75, 0.0290905/step, 0.408075 hours remaining, 81805 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 951500 2906.2099 12344.2053 6589.0955 260.6065 -121054.0430 1471.6484 0.0000 0.0000 31746.9014 -65735.3760 309.1466 -65515.2651 -65513.7738 309.2554 204.1121 212.0246 459634.9114 32.2192 28.2761 PRESSURE: 951550 141.802 135.348 -70.3157 135.348 -439.942 181.271 -70.3157 181.271 -2.26058 GPRESSURE: 951550 168.437 149.974 -26.8201 195.435 -386.628 166.963 -84.9547 223.579 41.3056 PRESSAVG: 951550 118.427 4.16681 -29.0901 4.16681 -116.485 29.8949 -29.0901 29.8949 17.2508 GPRESSAVG: 951550 123.091 10.5616 -24.7891 3.77759 -112.646 6.08334 -24.8623 44.9329 15.6564 ENERGY: 951550 2894.0938 12363.9195 6557.6635 259.2008 -121162.4801 1645.0431 0.0000 0.0000 31902.1523 -65540.4071 310.6584 -65322.9495 -65311.3035 310.4698 -100.1337 -58.9618 459989.6029 6.3976 8.7005 PRESSURE: 951600 -145.895 97.3081 150.842 97.3081 -162.731 381.964 150.842 381.964 -84.3588 GPRESSURE: 951600 -160.778 136.67 123.559 35.0819 -109.847 262.498 88.1122 422.398 -146.988 PRESSAVG: 951600 10.9097 -85.5416 -81.1186 -85.5416 -10.7946 5.46715 -81.1186 5.46715 -50.3036 GPRESSAVG: 951600 6.65351 -73.0803 -70.7379 -91.5229 -14.9173 29.1394 -82.8776 -3.26785 -42.68 ENERGY: 951600 2873.0187 12395.4035 6629.4445 267.6360 -120788.0219 1311.6433 0.0000 0.0000 31767.4809 -65543.3952 309.3470 -65324.8525 -65316.5596 309.5730 -130.9949 -139.2043 460104.0541 -16.7295 -16.9813 PRESSURE: 951650 -162.135 9.42966 146.819 9.42966 -264.765 -87.0354 146.819 -87.0354 44.3588 GPRESSURE: 951650 -129.896 -74.8025 76.4314 -10.6734 -252.694 45.2631 101.209 -76.1982 10.7229 PRESSAVG: 951650 71.5173 111.08 -47.7658 111.08 -39.3401 118.082 -47.7658 118.082 56.442 GPRESSAVG: 951650 74.2662 95.5563 -52.3387 129.385 -40.9378 101.047 -52.0249 121.026 47.1322 ENERGY: 951650 2889.6741 12405.0223 6612.1301 264.2378 -120971.9657 1374.6209 0.0000 0.0000 31817.7985 -65608.4819 309.8370 -65386.4587 -65389.8046 309.7583 -127.5136 -123.9556 459574.8606 29.5397 26.8202 PRESSURE: 951700 418.096 -293.726 -32.2976 -293.726 -193 -187.426 -32.2976 -187.426 489.399 GPRESSURE: 951700 408.422 -252.178 4.11659 -246.91 -196.136 -203.308 5.94578 -100.372 571.527 PRESSAVG: 951700 138.453 -0.428625 -142.582 -0.428625 -136.383 -42.9968 -142.582 -42.9968 -66.8307 GPRESSAVG: 951700 135.338 2.96112 -151.303 -4.55687 -130.162 -38.2587 -139.865 -30.5376 -67.7953 ENERGY: 951700 2918.2442 12356.0632 6598.0917 276.9231 -120960.4236 1475.5711 0.0000 0.0000 31665.0861 -65670.4442 308.3499 -65447.2115 -65456.0627 309.8227 238.1652 261.2713 459688.6447 -21.5869 -20.8733 PRESSURE: 951750 -168.779 42.771 -378.566 42.771 -222.796 -89.7075 -378.566 -89.7075 38.8017 GPRESSURE: 951750 -133.848 -77.7456 -341.369 56.3255 -218.239 -191.632 -302.315 -123.85 21.3946 PRESSAVG: 951750 12.1129 -85.754 -36.7752 -85.754 -110.506 -44.8775 -36.7752 -44.8775 -35.6611 GPRESSAVG: 951750 7.18364 -81.7459 -32.0544 -93.6327 -109.768 -47.7408 -34.8711 -49.7565 -35.8521 ENERGY: 951750 2811.3557 12362.6726 6597.8637 261.5791 -120894.3188 1347.8076 0.0000 0.0000 31918.5614 -65594.4787 310.8182 -65375.8212 -65371.1260 308.7901 -117.5910 -110.2309 459679.4597 -44.6848 -46.1455 PRESSURE: 951800 174.552 -80.1412 -284.106 -80.1412 266.567 120.789 -284.106 120.789 490.419 GPRESSURE: 951800 323.035 -68.9591 -393.958 -117.712 227.635 99.7458 -310.747 250.673 489.282 PRESSAVG: 951800 17.0952 -31.5064 -42.3901 -31.5064 27.7751 -51.367 -42.3901 -51.367 22.0783 GPRESSAVG: 951800 14.7005 -29.8731 -54.7875 -29.5056 23.5397 -47.8068 -25.7358 -52.9599 25.139 ENERGY: 951800 2871.8122 12513.5132 6583.7501 271.1821 -120953.2443 1441.6327 0.0000 0.0000 31758.8326 -65512.5215 309.2628 -65289.7735 -65298.7866 309.6833 310.5123 346.6505 458951.2625 22.3162 21.1264 PRESSURE: 951850 -137.141 -83.0261 0.294247 -83.0261 -882.288 -124.755 0.294247 -124.755 -63.9397 GPRESSURE: 951850 -188.64 -14.8742 116.696 -140.601 -770.072 -75.1107 -58.0216 -327.868 -100.459 PRESSAVG: 951850 -54.7095 -79.328 -81.1955 -79.328 -100.893 122.608 -81.1955 122.608 -25.7066 GPRESSAVG: 951850 -52.6182 -76.085 -65.369 -89.557 -99.3412 123.797 -99.2111 114.543 -28.6661 ENERGY: 951850 2912.9271 12597.7628 6569.4642 271.0791 -120850.7242 1088.5873 0.0000 0.0000 32108.1905 -65302.7132 312.6648 -65080.2719 -65085.4467 310.9671 -361.1229 -353.0567 459231.3729 -60.4365 -60.2085 PRESSURE: 951900 -152.41 -77.6849 174.248 -77.6849 0.732702 -277.23 174.248 -277.23 -264.225 GPRESSURE: 951900 -133.152 -139.284 95.0337 -29.9699 -46.3949 -308.666 318.827 -344.815 -145.758 PRESSAVG: 951900 -84.6404 -34.4922 30.8991 -34.4922 -157.614 -61.5367 30.8991 -61.5367 52.8149 GPRESSAVG: 951900 -87.3462 -39.1835 29.5073 -29.6949 -155.744 -69.114 32.3351 -55.6211 59.1723 ENERGY: 951900 2876.8422 12500.9075 6558.0396 265.7101 -120866.1806 1433.6718 0.0000 0.0000 31977.1559 -65253.8535 311.3888 -65029.8207 -65038.5468 311.6482 -138.6343 -108.4350 458812.3783 -63.1465 -61.3059 PRESSURE: 951950 102.002 47.3436 179.94 47.3436 -223.633 11.4061 179.94 11.4061 271.059 GPRESSURE: 951950 69.0953 83.4845 185.104 86.0997 -105.304 98.6477 229.427 -4.72577 262.847 PRESSAVG: 951950 176.05 -48.5967 80.7212 -48.5967 58.0316 -12.2057 80.7212 -12.2057 -40.449 GPRESSAVG: 951950 171.99 -52.5959 78.3715 -50.5315 62.7266 -0.778165 88.7394 -24.6919 -37.2925 ENERGY: 951950 2884.2478 12434.7099 6587.8164 261.4917 -120825.0825 1541.8455 0.0000 0.0000 31838.7668 -65276.2044 310.0411 -65056.0388 -65049.3622 311.0280 49.8094 75.5461 459426.2849 64.5440 65.8079 PRESSURE: 952000 -19.181 -128.87 220.176 -128.87 217.175 -2.84528 220.176 -2.84528 -165.319 GPRESSURE: 952000 91.4226 -159.481 151.447 -179.454 164.48 58.9942 174.143 -8.44149 -150.796 PRESSAVG: 952000 -88.9559 -24.6785 64.1301 -24.6785 -71.5569 39.5624 64.1301 39.5624 -56.7588 GPRESSAVG: 952000 -91.8221 -18.0205 68.5812 -33.8158 -65.9998 37.4829 59.2853 45.1439 -57.3186 TIMING: 952000 CPU: 5772.22, 0.0289431/step Wall: 5772.22, 0.0289431/step, 0.401988 hours remaining, 81932 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 952000 2912.2544 12514.9298 6546.1162 268.8860 -120627.3290 1212.4178 0.0000 0.0000 32108.0398 -65064.6851 312.6633 -64845.0530 -64836.9561 311.4957 10.8919 35.0355 460073.4465 -72.4239 -71.7135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 952000 WRITING COORDINATES TO DCD FILE AT STEP 952000 WRITING COORDINATES TO RESTART FILE AT STEP 952000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 952000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 952050 -95.4424 -86.6068 107.617 -86.6068 -393.948 -55.0049 107.617 -55.0049 278.091 GPRESSURE: 952050 81.3115 -136.638 256.575 -64.4005 -383.457 -68.7861 124.607 -151.199 170.435 PRESSAVG: 952050 97.9144 -87.3397 148.652 -87.3397 -73.5176 1.23292 148.652 1.23292 63.3396 GPRESSAVG: 952050 112.688 -88.9727 148.966 -90.7745 -76.0041 -14.4503 139.846 2.54646 58.0109 ENERGY: 952050 2975.8195 12426.9368 6582.2092 265.3952 -120812.2387 1461.3147 0.0000 0.0000 32119.3751 -64981.1882 312.7737 -64757.7370 -64759.8451 311.7444 -70.4332 -43.9034 459749.6254 29.2455 31.5649 PRESSURE: 952100 -413.591 -200.658 -39.9638 -200.658 101.475 29.0213 -39.9638 29.0213 -28.0975 GPRESSURE: 952100 -346.483 -91.2048 -97.0089 -124.045 135.32 100.373 -28.5271 35.0815 -24.8429 PRESSAVG: 952100 -202.084 -83.9062 -120.087 -83.9062 -71.9555 56.149 -120.087 56.149 -21.3598 GPRESSAVG: 952100 -211.338 -80.2926 -122.626 -85.7662 -70.4377 68.1777 -112.88 54.8253 -21.7951 ENERGY: 952100 2940.7067 12440.1444 6597.4202 273.3514 -120679.0122 1406.9145 0.0000 0.0000 32052.6264 -64967.8487 312.1237 -64748.0280 -64736.4031 312.6939 -113.4045 -78.6688 460606.1651 -98.4664 -101.1901 PRESSURE: 952150 -529.37 128.052 32.2575 128.052 -596.12 183.507 32.2575 183.507 159.419 GPRESSURE: 952150 -409.563 136.103 35.7184 193.461 -587.958 221.714 -87.017 25.561 85.3239 PRESSAVG: 952150 -1.06763 16.1476 75.4017 16.1476 9.44521 -72.9096 75.4017 -72.9096 -51.9289 GPRESSAVG: 952150 -5.58278 6.15116 82.6956 29.2933 2.93304 -71.3605 68.083 -81.9854 -46.7577 ENERGY: 952150 2907.9614 12569.0655 6546.0489 279.7471 -120497.7318 1259.0133 0.0000 0.0000 31943.4381 -64992.4574 311.0604 -64767.7331 -64776.5688 312.2271 -322.0236 -304.0657 460355.5805 -14.5171 -16.4691 PRESSURE: 952200 13.3626 213.265 23.0815 213.265 -368.286 224.331 23.0815 224.331 -399.176 GPRESSURE: 952200 18.728 365.979 62.1879 27.4106 -318.287 268.217 66.4757 259.386 -389.73 PRESSAVG: 952200 -109.07 -86.2087 -106.245 -86.2087 -130.737 -136.217 -106.245 -136.217 -43.8856 GPRESSAVG: 952200 -105.641 -86.4757 -112.168 -91.3935 -133.538 -143.411 -101.611 -125.465 -40.6831 ENERGY: 952200 2926.1725 12422.7227 6648.3411 258.7972 -120606.4288 1148.6329 0.0000 0.0000 32296.8442 -64904.9182 314.5018 -64684.3577 -64677.7436 312.2872 -251.3664 -229.7631 460665.2289 -94.5641 -93.2871 PRESSURE: 952250 243.66 35.6772 -32.577 35.6772 28.7911 -24.3182 -32.577 -24.3182 -340.946 GPRESSURE: 952250 118.196 38.6466 -50.6448 6.60332 122.435 154.677 67.1617 -17.0931 -232.198 PRESSAVG: 952250 52.2176 139.279 31.9738 139.279 24.57 -21.9611 31.9738 -21.9611 42.1383 GPRESSAVG: 952250 42.4754 128.788 37.5198 148.049 32.1309 -15.4542 27.4249 -30.3678 36.5397 ENERGY: 952250 2930.5045 12516.6529 6663.6237 280.9548 -120749.3043 1517.5960 0.0000 0.0000 31976.1432 -64863.8291 311.3789 -64641.4492 -64641.7833 312.5038 -22.8317 2.8107 461046.5734 39.6420 37.0487 PRESSURE: 952300 134.41 -309.268 -66.4333 -309.268 81.0751 -31.9814 -66.4333 -31.9814 8.85465 GPRESSURE: 952300 135.534 -310.169 -12.1267 -320.837 107.208 98.1499 16.256 -151.235 68.5888 PRESSAVG: 952300 -90.5153 -79.476 28.0878 -79.476 -36.9126 -1.38923 28.0878 -1.38923 95.1204 GPRESSAVG: 952300 -90.8277 -77.2129 28.4002 -92.9882 -35.5508 1.85528 33.599 -5.72476 98.2621 ENERGY: 952300 2918.5894 12488.9488 6576.0738 258.2755 -120893.7784 1700.2548 0.0000 0.0000 31972.3713 -64979.2649 311.3422 -64755.2369 -64760.8144 313.2205 74.7799 103.7769 460426.7307 -10.7692 -9.3722 PRESSURE: 952350 146.665 -286.511 -36.3136 -286.511 5.49106 309.811 -36.3136 309.811 -221.21 GPRESSURE: 952350 99.5185 -269.758 -62.1087 -238.631 2.93361 298.287 -84.9118 309.819 -73.2524 PRESSAVG: 952350 -43.8991 -49.5129 127.292 -49.5129 -14.3983 40.0651 127.292 40.0651 12.4901 GPRESSAVG: 952350 -41.4057 -49.1785 121.924 -40.5028 -22.1162 35.6465 125.895 35.7601 18.4749 ENERGY: 952350 2960.7876 12412.1100 6625.8311 259.4498 -120599.0802 1401.9834 0.0000 0.0000 31970.4494 -64968.4688 311.3235 -64744.9295 -64748.8961 312.2433 -23.0178 9.7333 460932.4751 -15.2691 -15.0157 LDB: TIME 5790.53 LOAD: AVG 2.65039 MAX 2.79413 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.810424 LDB: TIME 5790.53 LOAD: AVG 2.65039 MAX 2.70108 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.810424 PRESSURE: 952400 203.611 147.957 42.152 147.957 -569.57 -88.5913 42.152 -88.5913 -91.1292 GPRESSURE: 952400 159.708 -10.4006 50.783 63.9303 -481.885 -122.025 19.5372 -120.389 -57.3997 PRESSAVG: 952400 -246.6 4.63927 -30.1044 4.63927 -150.061 49.2174 -30.1044 49.2174 -2.78517 GPRESSAVG: 952400 -247.657 6.33605 -24.3343 -0.736969 -151.934 46.3225 -24.9922 59.6331 4.43731 ENERGY: 952400 2918.2483 12367.4658 6607.8361 266.6051 -120523.5189 1340.6102 0.0000 0.0000 32210.0513 -64812.7020 313.6567 -64591.9054 -64585.7180 312.7612 -152.3630 -126.5256 461525.6209 -133.1488 -131.7180 PRESSURE: 952450 -202.392 -111.701 -200.562 -111.701 -360.874 139.254 -200.562 139.254 -15.0083 GPRESSURE: 952450 -137.605 -115.586 -215.021 -43.031 -302.154 241.168 -195.321 180.056 7.49617 PRESSAVG: 952450 -47.0737 -165.514 -31.5045 -165.514 -358.52 118.086 -31.5045 118.086 43.0033 GPRESSAVG: 952450 -40.6573 -173.168 -31.0288 -171.368 -354.281 125.215 -36.2393 113.843 38.9105 ENERGY: 952450 2886.9026 12466.6952 6539.4992 246.0673 -120633.9316 1405.2425 0.0000 0.0000 32208.5055 -64881.0194 313.6416 -64660.6005 -64649.8758 313.0580 -192.7581 -144.0877 460915.4500 -120.8633 -118.6760 PRESSURE: 952500 -422.602 -132.61 220.894 -132.61 85.538 24.2166 220.894 24.2166 66.4914 GPRESSURE: 952500 -377.823 -253.216 238.551 -59.0848 40.3192 146.026 144.484 45.7951 116.796 PRESSAVG: 952500 -33.2011 -65.8767 10.6459 -65.8767 107.11 -36.5575 10.6459 -36.5575 -2.14465 GPRESSAVG: 952500 -30.829 -68.4465 19.4211 -64.4358 107.355 -37.3762 15.9162 -28.5429 -6.97374 TIMING: 952500 CPU: 5786.68, 0.0289172/step Wall: 5786.68, 0.0289172/step, 0.397612 hours remaining, 81813 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 952500 2890.6933 12675.2147 6519.5382 259.7055 -120636.0704 1231.1583 0.0000 0.0000 32282.0165 -64777.7438 314.3574 -64553.1386 -64557.2571 313.6106 -90.1909 -73.5692 460581.9982 23.9214 23.1839 PRESSURE: 952550 -127.122 -174.635 245.766 -174.635 -92.7483 149.262 245.766 149.262 235.692 GPRESSURE: 952550 -51.5233 -155.768 147.093 -31.5193 -52.6857 286.085 82.7365 135.089 198.805 PRESSAVG: 952550 -47.8944 -79.593 136.42 -79.593 -78.8721 26.7668 136.42 26.7668 -33.2196 GPRESSAVG: 952550 -52.2282 -79.1983 135.028 -72.731 -82.7157 21.7343 119.849 30.5517 -25.1601 ENERGY: 952550 2948.2770 12546.4435 6614.1005 247.6464 -120600.6933 1161.6049 0.0000 0.0000 32231.9740 -64850.6471 313.8701 -64626.5094 -64632.9719 313.0795 5.2741 31.5319 460641.1499 -53.3287 -53.3680 PRESSURE: 952600 -252.025 30.8643 -225.969 30.8643 204.284 -70.3683 -225.969 -70.3683 -238.419 GPRESSURE: 952600 -257.402 -78.8124 -191.376 67.2653 240.203 50.3453 -141.808 -42.0245 -175.217 PRESSAVG: 952600 -138.442 -180.38 9.47214 -180.38 12.6013 -6.5066 9.47214 -6.5066 -42.9207 GPRESSAVG: 952600 -143.586 -173.672 2.42176 -190.237 13.3188 -12.5364 19.0323 -6.51727 -41.4278 ENERGY: 952600 2921.7635 12531.8632 6603.2023 257.8885 -120619.1678 1394.5745 0.0000 0.0000 31979.1613 -64930.7146 311.4083 -64706.4223 -64709.6182 312.2749 -95.3867 -64.1383 460194.0451 -56.2538 -57.2318 PRESSURE: 952650 -68.6993 -106.833 31.0958 -106.833 181.09 20.0026 31.0958 20.0026 10.9704 GPRESSURE: 952650 -59.5282 -67.7962 86.7798 -289.102 51.9275 -281.654 -4.96217 29.905 122.694 PRESSAVG: 952650 119.256 -138.329 9.12874 -138.329 -95.8007 -10.2244 9.12874 -10.2244 59.7353 GPRESSAVG: 952650 127.246 -148.452 7.60422 -134.146 -101.988 -6.96541 14.8324 -7.1722 57.6042 ENERGY: 952650 2946.5622 12409.4229 6590.4187 292.6669 -120715.3608 1421.2225 0.0000 0.0000 32112.4243 -64942.6432 312.7060 -64721.4325 -64716.7073 312.0627 41.1203 38.3644 459832.8514 27.7302 27.6208 PRESSURE: 952700 -472.906 -134.263 252.604 -134.263 -26.5099 94.3034 252.604 94.3034 389.389 GPRESSURE: 952700 -420.027 -34.5222 65.8354 -320.333 38.931 -18.9481 214.167 184.846 348.972 PRESSAVG: 952700 -32.9037 -121.248 -47.637 -121.248 -279.696 137.03 -47.637 137.03 -45.5758 GPRESSAVG: 952700 -27.9912 -105.975 -37.1644 -119.72 -275.429 132.195 -66.3985 140.961 -53.1875 ENERGY: 952700 2864.2451 12411.6330 6534.4195 267.5781 -120482.6499 1123.4519 0.0000 0.0000 32203.5194 -65077.8030 313.5931 -64855.8465 -64856.7604 311.5205 -36.6756 -10.7080 459828.0081 -119.3917 -118.8694 PRESSURE: 952750 -56.1938 48.5464 30.5601 48.5464 14.895 7.8774 30.5601 7.8774 -312.89 GPRESSURE: 952750 4.20611 -4.18945 -35.2479 -21.2732 55.0954 50.7015 109.147 36.5834 -346.711 PRESSAVG: 952750 -308.635 -69.0656 36.325 -69.0656 -31.4615 46.8155 36.325 46.8155 -19.4865 GPRESSAVG: 952750 -313.059 -61.3923 28.304 -81.0717 -40.3253 53.8745 49.8871 36.8985 -16.6927 ENERGY: 952750 2924.6871 12482.9455 6589.2644 257.0501 -120557.1039 1340.3855 0.0000 0.0000 31821.5647 -65141.2065 309.8736 -64920.0693 -64919.6221 311.8399 -118.0628 -95.8032 460395.7488 -119.8609 -123.3589 PRESSURE: 952800 -24.3109 114.376 -361.327 114.376 200.553 60.9736 -361.327 60.9736 290.705 GPRESSURE: 952800 45.1833 164.263 -352.316 73.4791 269.909 -109.12 -268.278 110.897 193.481 PRESSAVG: 952800 16.9262 -40.1361 -102.64 -40.1361 124.145 -3.08013 -102.64 -3.08013 79.0763 GPRESSAVG: 952800 26.8639 -39.0047 -102.516 -34.4912 135.271 -2.43527 -98.316 -6.45786 67.5226 ENERGY: 952800 2908.5191 12533.0085 6578.9241 257.1811 -120842.6270 1374.9746 0.0000 0.0000 32011.1247 -65178.8951 311.7195 -64958.0823 -64957.6992 311.6043 155.6489 169.5242 459698.2083 73.3824 76.5525 PRESSURE: 952850 -247.468 -12.3454 -45.8546 -12.3454 25.1817 142.477 -45.8546 142.477 -211.172 GPRESSURE: 952850 -134.636 114.332 -59.9971 -53.4685 86.3653 140.319 -205.241 166.49 -319.744 PRESSAVG: 952850 -97.6911 -22.1037 -146.497 -22.1037 -66.5007 183.225 -146.497 183.225 -91.202 GPRESSAVG: 952850 -97.9335 -29.889 -138.784 -19.5322 -63.0208 178.443 -149.802 183.09 -91.8009 ENERGY: 952850 2948.4170 12528.3979 6570.7789 256.6981 -120579.9134 1199.9007 0.0000 0.0000 31967.4332 -65108.2876 311.2941 -64886.4385 -64889.5538 311.5291 -144.4860 -122.6716 459598.3241 -85.1313 -84.2518 PRESSURE: 952900 138.009 135.368 -11.055 135.368 -151.806 87.6993 -11.055 87.6993 -150.725 GPRESSURE: 952900 54.094 20.2725 -37.395 229.212 -100.054 218.963 -214.519 -37.2475 -6.04468 PRESSAVG: 952900 -181.806 -32.4249 -154.466 -32.4249 -65.2819 -15.3197 -154.466 -15.3197 -12.7724 GPRESSAVG: 952900 -180.391 -31.6396 -159.733 -33.9742 -70.7815 -6.88842 -159.093 -18.2274 -11.8828 ENERGY: 952900 2845.1381 12364.4206 6571.9871 273.5003 -120278.2074 1090.6386 0.0000 0.0000 31962.2962 -65170.2265 311.2441 -64948.0324 -64952.3658 311.2265 -54.8407 -17.3348 460653.0652 -86.6202 -87.6851 PRESSURE: 952950 278.561 -232.623 -76.1982 -232.623 -112.822 -79.2727 -76.1982 -79.2727 -59.8563 GPRESSURE: 952950 129.931 -314.765 -207.869 -144.842 -1.91068 19.9939 -67.9206 -75.0389 12.3023 PRESSAVG: 952950 -83.2774 -150.222 -119.153 -150.222 -269.199 90.9747 -119.153 90.9747 -19.8409 GPRESSAVG: 952950 -89.8737 -150.011 -115.046 -153.801 -263.696 93.2262 -115.279 94.3442 -20.14 ENERGY: 952950 2791.6146 12427.3554 6581.5409 264.4765 -120588.3294 1316.1731 0.0000 0.0000 31872.2350 -65334.9340 310.3671 -65116.0637 -65106.0439 310.5349 35.2941 46.7741 460169.5211 -124.1059 -124.5698 PRESSURE: 953000 140.815 -202.468 108.251 -202.468 -304.425 253.106 108.251 253.106 -235.988 GPRESSURE: 953000 139.34 -199.22 179.79 -212.77 -241.571 289.196 220.023 221.619 -239.228 PRESSAVG: 953000 47.3922 5.12797 23.6577 5.12797 -297.567 62.3222 23.6577 62.3222 -31.5599 GPRESSAVG: 953000 45.4023 12.8278 27.2902 16.0293 -294.459 55.0822 16.9407 73.3555 -33.796 TIMING: 953000 CPU: 5801.11, 0.0288641/step Wall: 5801.11, 0.0288641/step, 0.392873 hours remaining, 81922 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 953000 2803.5201 12399.3639 6583.7072 268.1107 -120552.9915 1190.6186 0.0000 0.0000 31959.2895 -65348.3815 311.2148 -65129.8089 -65119.4020 310.4465 -133.1991 -113.8197 459460.8908 -93.9116 -94.2842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 953000 WRITING COORDINATES TO DCD FILE AT STEP 953000 WRITING COORDINATES TO RESTART FILE AT STEP 953000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 953000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 953050 138.956 78.6477 -137.511 78.6477 -128.731 -25.9779 -137.511 -25.9779 529.681 GPRESSURE: 953050 228.489 150.161 -228.036 -71.5233 -132.846 33.9269 -96.369 -88.6622 471.976 PRESSAVG: 953050 -119.712 -117.569 -45.51 -117.569 -258.656 -8.83544 -45.51 -8.83544 -64.7243 GPRESSAVG: 953050 -112.416 -116.403 -42.8777 -128.353 -261.233 -7.40572 -41.1457 -21.1838 -67.8175 ENERGY: 953050 2862.2237 12337.4528 6534.8150 257.3327 -120661.1171 1348.1186 0.0000 0.0000 31840.8161 -65480.3583 310.0611 -65258.6542 -65259.9494 310.1843 179.9689 189.2063 458444.1888 -147.6974 -147.1553 PRESSURE: 953100 -549.295 -72.2608 -41.1507 -72.2608 -188.587 24.497 -41.1507 24.497 -84.128 GPRESSURE: 953100 -530.095 71.1481 -1.0486 -133.996 -190.167 96.6793 99.0117 -1.31174 -26.4835 PRESSAVG: 953100 -226.028 -106.283 -25.6975 -106.283 -159.703 -69.8983 -25.6975 -69.8983 110.073 GPRESSAVG: 953100 -226.028 -101.098 -22.2803 -104.204 -157.317 -68.1662 -31.6339 -73.3007 110.415 ENERGY: 953100 2876.6071 12440.2643 6612.4673 302.3106 -120660.0797 1207.4744 0.0000 0.0000 31654.3144 -65566.6416 308.2450 -65346.1224 -65346.0607 309.8773 -274.0034 -248.9155 459392.1381 -91.8859 -90.9766 PRESSURE: 953150 -244.506 -132.274 -272.534 -132.274 114.998 246.017 -272.534 246.017 -207.768 GPRESSURE: 953150 -215.483 -202.548 -257.783 -39.1678 144.886 93.4343 -187.309 355.473 -185.235 PRESSAVG: 953150 -54.5368 -74.4877 -113.312 -74.4877 17.4458 18.7699 -113.312 18.7699 18.5642 GPRESSAVG: 953150 -58.8863 -79.1663 -114.514 -68.4428 21.5831 12.1893 -110.749 18.4813 20.9151 ENERGY: 953150 2959.0488 12336.4292 6638.0293 267.4330 -120987.2217 1385.3740 0.0000 0.0000 31944.6506 -65456.2567 311.0722 -65233.7147 -65238.4601 310.7645 -112.4252 -85.2772 459318.0207 -6.1756 -5.4627 PRESSURE: 953200 78.422 297.291 -50.4498 297.291 189.394 -126.568 -50.4498 -126.568 -112.269 GPRESSURE: 953200 163.466 66.0957 -171.346 436.569 151.051 -146.154 -8.63297 -101.817 -87.6093 PRESSAVG: 953200 -27.464 -61.0667 -16.1754 -61.0667 15.4103 -92.2325 -16.1754 -92.2325 -52.44 GPRESSAVG: 953200 -23.7296 -71.7981 -10.9623 -62.9005 10.4743 -77.0937 -7.9923 -88.7585 -48.893 ENERGY: 953200 2890.2455 12519.8085 6570.8858 257.5371 -120721.0592 1291.9618 0.0000 0.0000 31853.2202 -65337.4003 310.1819 -65114.6550 -65119.3371 311.7267 51.8490 75.6357 459349.9328 -21.4979 -20.7161 PRESSURE: 953250 -226.941 -77.0212 -164.298 -77.0212 -290.459 106.679 -164.298 106.679 71.3886 GPRESSURE: 953250 -252.789 -203.638 -93.7252 38.9103 -212.948 -59.0432 -141.722 79.4398 154.094 PRESSAVG: 953250 -57.4535 78.5669 -91.3536 78.5669 192.584 9.828 -91.3536 9.828 73.9107 GPRESSAVG: 953250 -56.5454 75.85 -93.3326 82.3278 197.555 4.41226 -93.2022 9.15737 69.787 ENERGY: 953250 2840.5920 12487.8017 6512.1792 272.3482 -120758.6157 1218.3486 0.0000 0.0000 31977.2235 -65450.1225 311.3894 -65229.7369 -65221.4273 311.0798 -148.6704 -103.8813 459332.6801 69.6805 70.2654 PRESSURE: 953300 -273.226 159.235 139.74 159.235 -463.304 176.746 139.74 176.746 -315.941 GPRESSURE: 953300 -225.61 11.3125 156.924 -25.9496 -355.298 255.959 35.4965 226.592 -389.947 PRESSAVG: 953300 -121.484 4.99844 -13.655 4.99844 -202.957 108.733 -13.655 108.733 -56.2129 GPRESSAVG: 953300 -123.698 4.7016 -14.2897 1.4237 -203.478 114.877 -21.5691 111.479 -53.0674 ENERGY: 953300 2868.9005 12345.9200 6577.0210 261.8827 -120911.2793 1286.6825 0.0000 0.0000 31924.4033 -65646.4694 310.8751 -65425.9263 -65416.9542 310.3505 -350.8237 -323.6183 459747.3419 -126.8846 -126.7477 PRESSURE: 953350 -264.169 -395.635 -220.532 -395.635 -287.247 -26.4464 -220.532 -26.4464 100.678 GPRESSURE: 953350 -171.268 -270.113 -217.302 -230.439 -319.668 8.13248 -245.06 114.256 78.6149 PRESSAVG: 953350 -50.1644 -131.122 -2.75324 -131.122 -149.977 7.38942 -2.75324 7.38942 70.4003 GPRESSAVG: 953350 -44.3937 -122.722 -0.679824 -119.859 -144.222 4.6252 8.40424 12.1175 59.7967 ENERGY: 953350 2912.3425 12350.6573 6543.6382 268.6769 -120960.7447 1498.4827 0.0000 0.0000 31953.6568 -65433.2902 311.1599 -65210.9384 -65213.3504 310.3981 -150.2462 -137.4403 460377.0052 -43.2470 -42.9398 PRESSURE: 953400 -251.667 -179.104 117.446 -179.104 84.0055 36.172 117.446 36.172 -300.278 GPRESSURE: 953400 -167.343 -233.874 159.249 -139.831 39.5819 83.5168 -92.9697 -99.5542 -258.998 PRESSAVG: 953400 46.6386 59.2743 -109.744 59.2743 -229.202 -19.9983 -109.744 -19.9983 -9.55913 GPRESSAVG: 953400 44.1573 59.696 -107.137 50.7028 -228.438 -24.8908 -108.717 -30.8216 -4.84115 ENERGY: 953400 2882.5425 12415.5958 6587.0757 253.8139 -121058.1830 1567.7963 0.0000 0.0000 31913.6658 -65437.6929 310.7705 -65219.2360 -65207.9755 310.2841 -155.9798 -128.9195 460336.5541 -64.0410 -63.0407 PRESSURE: 953450 -305.892 -71.18 258.532 -71.18 -265.187 -129.24 258.532 -129.24 -89.4715 GPRESSURE: 953450 -211.916 -93.4739 214.964 -127.679 -282.317 -176.053 282.348 0.033517 -75.1498 PRESSAVG: 953450 33.9924 -81.6927 21.3507 -81.6927 -85.1806 -103.353 21.3507 -103.353 -14.6904 GPRESSAVG: 953450 38.2034 -86.0581 19.5171 -80.6292 -85.8446 -108.727 11.1538 -96.1929 -18.832 ENERGY: 953450 2871.1219 12476.3196 6568.1289 253.6648 -120761.1122 1313.3564 0.0000 0.0000 31847.5082 -65431.0123 310.1263 -65212.8744 -65202.0500 310.3945 -220.1833 -189.7944 460687.0163 -21.9595 -22.1577 PRESSURE: 953500 132.172 60.3196 34.3807 60.3196 385.749 -249.08 34.3807 -249.08 360.643 GPRESSURE: 953500 258.818 93.969 32.0664 -5.89809 329.48 -176.778 -24.1505 -216.342 348.811 PRESSAVG: 953500 127.903 -104.09 11.3668 -104.09 151.843 1.7945 11.3668 1.7945 1.47206 GPRESSAVG: 953500 130.922 -112.634 7.38626 -97.8553 151.288 10.3843 21.8203 10.8138 -2.88892 TIMING: 953500 CPU: 5815.54, 0.0288549/step Wall: 5815.54, 0.0288549/step, 0.38874 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: 953500 2876.3997 12341.4328 6583.1037 253.9874 -120666.3602 1289.9391 0.0000 0.0000 31908.5534 -65412.9440 310.7207 -65190.9157 -65194.2198 310.1525 292.8546 312.3696 460450.7581 93.7394 93.1070 PRESSURE: 953550 -214.741 138.614 -151.857 138.614 -891.129 27.2328 -151.857 27.2328 -900.445 GPRESSURE: 953550 -391.59 217.665 -229.113 168.731 -804.478 -44.6035 -76.9345 11.5211 -752.511 PRESSAVG: 953550 -55.3253 54.3429 -104.539 54.3429 -122.109 115.286 -104.539 115.286 4.34156 GPRESSAVG: 953550 -65.4078 49.2824 -113.798 55.8755 -123.555 117.237 -106.56 103.55 13.044 ENERGY: 953550 2945.9040 12380.7318 6582.8896 242.4118 -120391.8863 952.5189 0.0000 0.0000 31809.0652 -65478.3650 309.7519 -65257.6437 -65255.9249 309.9687 -668.7718 -649.5261 461033.8584 -57.6977 -58.6396 PRESSURE: 953600 -171.311 22.494 -62.0596 22.494 335.961 -1.87317 -62.0596 -1.87317 363.609 GPRESSURE: 953600 -53.9711 91.416 -20.1863 -72.2731 285.888 33.6932 54.478 20.0053 336.581 PRESSAVG: 953600 22.2603 -16.4988 -77.61 -16.4988 -162.867 64.1084 -77.61 64.1084 78.0372 GPRESSAVG: 953600 27.4421 -19.0871 -74.2955 -16.193 -165.539 58.8706 -72.8266 70.6378 78.355 ENERGY: 953600 2936.0252 12400.6038 6519.2838 262.0356 -121281.1143 1759.0508 0.0000 0.0000 32067.9366 -65336.1784 312.2728 -65114.9330 -65115.6877 309.7574 176.0865 189.4993 459766.0055 -20.8566 -19.9141 PRESSURE: 953650 314.07 -457.898 -30.6361 -457.898 -296.014 -41.7045 -30.6361 -41.7045 -565.293 GPRESSURE: 953650 290.646 -385.594 30.5786 -411.383 -231.201 -60.4158 5.14763 -54.6475 -508.84 PRESSAVG: 953650 345.238 -40.9704 -64.0645 -40.9704 195.215 125.554 -64.0645 125.554 58.0861 GPRESSAVG: 953650 339.917 -32.736 -56.7172 -38.283 195.167 137.934 -73.6583 118.022 59.2271 ENERGY: 953650 2824.2834 12427.4618 6557.8969 247.0394 -121143.7573 1583.4050 0.0000 0.0000 32046.2871 -65457.3839 312.0619 -65235.3602 -65236.7891 311.4745 -182.4120 -149.7984 460306.0277 199.5128 198.1038 PRESSURE: 953700 143.357 306.403 148.506 306.403 -161.188 72.914 148.506 72.914 258.573 GPRESSURE: 953700 184.341 234.342 132.391 217.157 -95.2759 56.977 -20.9496 137.609 231.707 PRESSAVG: 953700 -9.16316 52.3414 -34.488 52.3414 -90.5834 28.9155 -34.488 28.9155 -14.2475 GPRESSAVG: 953700 -7.30368 56.2643 -36.0764 45.8027 -91.2818 23.1747 -42.176 35.664 -12.6414 ENERGY: 953700 2816.2437 12510.4687 6604.0317 262.7861 -120986.5522 1564.4257 0.0000 0.0000 31798.6438 -65429.9525 309.6504 -65205.6378 -65217.5935 310.8745 80.2475 106.9243 459956.1730 -37.9980 -37.0756 PRESSURE: 953750 40.9306 -159.277 54.333 -159.277 -445.38 254.672 54.333 254.672 -123.159 GPRESSURE: 953750 72.4915 89.5109 139.427 -60.6951 -372.954 224.24 15.4649 149.074 -135.5 PRESSAVG: 953750 -97.844 -63.5398 -97.3553 -63.5398 -223.704 70.6212 -97.3553 70.6212 51.4401 GPRESSAVG: 953750 -94.4954 -73.7038 -96.4917 -57.7307 -224.453 86.0512 -89.8467 50.3417 48.5821 ENERGY: 953750 2908.0055 12401.8318 6548.0640 264.5887 -121018.2168 1435.9421 0.0000 0.0000 31995.5942 -65464.1905 311.5683 -65244.2387 -65237.6386 311.1119 -175.8695 -145.3210 460445.3505 -90.0360 -90.1220 PRESSURE: 953800 -14.7624 25.1022 -157.697 25.1022 40.1814 348.721 -157.697 348.721 -216.216 GPRESSURE: 953800 82.5724 -90.6542 -17.6057 -40.1919 -125.392 438.92 -181.457 245.191 -135.981 PRESSAVG: 953800 109.773 -78.8931 -11.5063 -78.8931 -41.492 60.3804 -11.5063 60.3804 20.7631 GPRESSAVG: 953800 110.22 -70.76 -14.3074 -75.5892 -47.5111 38.6772 -18.905 67.6678 22.3025 ENERGY: 953800 2932.6174 12420.1857 6562.2054 263.8477 -120872.1215 1346.6786 0.0000 0.0000 31845.6902 -65500.8964 310.1086 -65280.1998 -65278.6776 310.2616 -63.5991 -59.6001 461658.8053 29.6815 28.3372 PRESSURE: 953850 -495.247 140.867 346.042 140.867 -68.3471 -139.591 346.042 -139.591 -91.4116 GPRESSURE: 953850 -424.886 113.004 254.018 170.804 -85.543 -95.7685 215.735 -5.208 -87.5131 PRESSAVG: 953850 -59.333 18.2789 -173.941 18.2789 70.1992 -2.57338 -173.941 -2.57338 9.07823 GPRESSAVG: 953850 -57.9656 9.14508 -163.319 7.70718 72.5699 10.3246 -179.045 -12.6197 10.4823 ENERGY: 953850 2903.6348 12440.0657 6594.5576 271.4795 -120914.6268 1350.8361 0.0000 0.0000 31769.2085 -65584.8446 309.3638 -65360.0031 -65371.2118 309.7553 -218.3351 -199.3142 461836.2717 6.6482 8.3622 PRESSURE: 953900 -58.2947 -133.558 -311.976 -133.558 -564.796 37.0718 -311.976 37.0718 -51.2575 GPRESSURE: 953900 -16.8601 -149.72 -240.131 -107.65 -455.198 -10.2671 -223.562 -31.3613 -111.154 PRESSAVG: 953900 -67.8123 45.8093 60.8565 45.8093 -254.158 95.0319 60.8565 95.0319 82.8377 GPRESSAVG: 953900 -70.7282 39.2701 47.9907 48.8091 -252.698 95.166 65.0033 84.7046 83.3549 ENERGY: 953900 3000.1054 12511.5223 6574.3733 246.6066 -120837.4231 1419.7741 0.0000 0.0000 31598.1210 -65486.9206 307.6978 -65264.9822 -65267.9073 309.3046 -224.7827 -194.4042 461856.5173 -79.7108 -80.0239 PRESSURE: 953950 -593.435 -90.7484 -121.031 -90.7484 -396.699 -55.1309 -121.031 -55.1309 109.648 GPRESSURE: 953950 -402.592 -174.555 -147.927 -90.9747 -444.63 64.2651 -302.752 50.8629 99.5925 PRESSAVG: 953950 -302.453 -94.2658 53.3296 -94.2658 -218.231 0.90406 53.3296 0.90406 -42.4119 GPRESSAVG: 953950 -294.574 -87.4534 58.3291 -96.7385 -222.624 -11.6932 56.9216 15.2585 -43.6741 ENERGY: 953950 2924.1559 12254.2314 6596.2435 276.4048 -120727.9425 1386.1201 0.0000 0.0000 31978.0955 -65312.6913 311.3979 -65088.5036 -65102.8771 310.0798 -293.4951 -249.2098 461685.9388 -187.6985 -186.9572 WRITING COORDINATES TO DCD FILE AT STEP 954000 WRITING COORDINATES TO RESTART FILE AT STEP 954000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 954000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 954000 -251.433 -70.0245 107.051 -70.0245 -78.4043 199.035 107.051 199.035 -400.266 GPRESSURE: 954000 -323.39 -133.804 154.723 79.0233 -27.4606 241.672 -32.4768 114.293 -264.065 PRESSAVG: 954000 -176.403 59.9033 -29.9448 59.9033 -184.07 -37.4082 -29.9448 -37.4082 -41.1911 GPRESSAVG: 954000 -183.977 48.2264 -31.2469 66.9854 -187.11 -26.0093 -24.9739 -32.435 -36.6766 TIMING: 954000 CPU: 5829.9, 0.0287203/step Wall: 5829.9, 0.0287203/step, 0.382938 hours remaining, 81955 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 954000 2895.6613 12433.2630 6550.3367 251.4981 -120720.7893 1466.3282 0.0000 0.0000 31842.3069 -65281.3951 310.0756 -65060.0862 -65058.7894 310.9361 -243.3676 -204.9717 461270.6488 -133.8881 -135.9214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 954000 PRESSURE: 954050 -43.6576 158.744 -121.466 158.744 -86.8226 -189.729 -121.466 -189.729 20.9042 GPRESSURE: 954050 -77.5843 95.6094 -98.879 152.632 -112.389 -286.97 -54.5036 -113.923 169.247 PRESSAVG: 954050 -229.746 -49.3245 31.3532 -49.3245 -182.005 -63.5532 31.3532 -63.5532 -52.4815 GPRESSAVG: 954050 -227.285 -43.9242 31.8076 -51.6477 -180.455 -67.2684 33.5788 -75.5588 -59.6538 ENERGY: 954050 2822.2066 12322.1273 6606.1527 275.5689 -120748.6431 1469.7809 0.0000 0.0000 31813.9849 -65438.8217 309.7998 -65218.6456 -65213.0877 309.9207 -36.5253 -6.9088 460486.4296 -154.7442 -155.7978 PRESSURE: 954100 -327.082 22.0042 48.6562 22.0042 -106.981 38.078 48.6562 38.078 -623.615 GPRESSURE: 954100 -153.124 -29.6475 78.6518 30.0544 -136.108 98.6599 29.7594 328.989 -669.67 PRESSAVG: 954100 17.0958 95.1577 -64.0932 95.1577 65.6481 124.816 -64.0932 124.816 -51.6367 GPRESSAVG: 954100 16.4438 93.9917 -62.2267 93.0977 60.806 123.407 -66.7581 130.248 -51.945 ENERGY: 954100 2849.1191 12439.0162 6640.7621 273.7899 -120687.1495 1437.1482 0.0000 0.0000 31712.7834 -65334.5305 308.8143 -65112.8115 -65115.9509 309.7505 -352.5592 -319.6340 461427.3204 10.3691 8.4349 PRESSURE: 954150 378.526 -6.5494 19.008 -6.5494 281.741 157.124 19.008 157.124 178.574 GPRESSURE: 954150 342.627 123.095 129.596 7.24077 322.984 105.604 185.81 142.853 228.708 PRESSAVG: 954150 -20.7808 -61.8851 -11.0021 -61.8851 -223.541 114.163 -11.0021 114.163 -184.068 GPRESSAVG: 954150 -25.2917 -56.1814 -2.73256 -53.752 -216.682 129.598 -11.8926 112.456 -189.254 ENERGY: 954150 2932.6113 12479.8560 6596.3023 255.5657 -121070.2051 1588.6200 0.0000 0.0000 31773.4902 -65443.7596 309.4055 -65216.1372 -65237.6791 310.5433 279.6137 298.1063 460745.0701 -142.7964 -143.7427 PRESSURE: 954200 -280.547 340.333 85.459 340.333 -354.865 -74.6647 85.459 -74.6647 -254.094 GPRESSURE: 954200 -134.214 198.049 60.7579 225.633 -454.663 9.664 0.292112 -219.26 -254.566 PRESSAVG: 954200 18.3453 61.0007 -115.783 61.0007 138.815 27.4947 -115.783 27.4947 19.1672 GPRESSAVG: 954200 17.9276 69.454 -114.564 49.1907 137.031 8.76975 -114.032 29.3156 15.6213 ENERGY: 954200 2935.4851 12486.2603 6564.7967 262.9881 -120772.3838 1270.0535 0.0000 0.0000 31790.1299 -65462.6701 309.5675 -65240.1778 -65242.9091 310.0817 -296.5021 -281.1474 460737.6866 58.7758 56.8599 PRESSURE: 954250 -23.326 103.249 89.2081 103.249 -272.308 -289.333 89.2081 -289.333 186.801 GPRESSURE: 954250 -22.6136 136.919 99.7245 41.5029 -216.052 -200.443 -13.3165 -315.2 179.886 PRESSAVG: 954250 -56.5421 1.01721 17.9224 1.01721 -304.103 14.708 17.9224 14.708 -111.977 GPRESSAVG: 954250 -54.4239 -8.77577 16.84 -0.649998 -307.941 12.2786 24.7616 3.35563 -106.369 ENERGY: 954250 2911.0128 12336.6696 6620.0264 241.0701 -120605.5013 1256.6140 0.0000 0.0000 31803.4948 -65436.6135 309.6977 -65215.8402 -65211.6658 310.1907 -36.2778 -19.5932 460721.7318 -157.5409 -156.2447 PRESSURE: 954300 -122.629 6.21779 -209.868 6.21779 -398.764 67.7715 -209.868 67.7715 83.9693 GPRESSURE: 954300 -82.9507 37.1983 -329.236 -48.8317 -305.366 -107.948 -200.386 120.921 46.2468 PRESSAVG: 954300 -118.112 -30.4305 -139.752 -30.4305 -287.85 115.823 -139.752 115.823 4.35161 GPRESSAVG: 954300 -123.198 -29.6691 -142.27 -20.9724 -287.032 115.379 -147.639 123.757 1.22066 ENERGY: 954300 2957.7897 12374.4876 6503.6831 246.9106 -120765.4665 1228.6649 0.0000 0.0000 31953.7159 -65500.2148 311.1605 -65281.3650 -65270.4598 309.7563 -145.8077 -114.0233 460198.9292 -133.8700 -136.3363 PRESSURE: 954350 -26.6659 -90.2894 -99.1036 -90.2894 -389.788 -252.976 -99.1036 -252.976 -91.7935 GPRESSURE: 954350 0.922831 -122.763 -28.7344 -231.036 -426.804 -237.614 5.33791 -151.04 -87.1675 PRESSAVG: 954350 -63.9475 -54.615 -90.7786 -54.615 -129.499 -26.3649 -90.7786 -26.3649 -114.99 GPRESSAVG: 954350 -59.4636 -47.5335 -86.5183 -71.0293 -132.812 -21.7685 -80.7992 -29.6479 -115.462 ENERGY: 954350 2837.3548 12552.1285 6532.9142 260.7556 -120650.3397 1170.1938 0.0000 0.0000 31803.5897 -65493.4030 309.6986 -65271.9535 -65273.0331 309.2452 -169.4158 -171.0163 459976.1625 -102.8121 -102.5792 PRESSURE: 954400 -201.173 144.246 -10.4186 144.246 -145.639 13.8596 -10.4186 13.8596 -22.8921 GPRESSURE: 954400 -53.3245 77.0392 -12.057 24.7391 -260.509 -42.4258 -50.1414 -29.1888 45.4419 PRESSAVG: 954400 -117.085 22.983 -13.6866 22.983 -161.978 54.2729 -13.6866 54.2729 50.8943 GPRESSAVG: 954400 -127.015 10.9162 -6.15846 46.3596 -159.68 50.8399 -23.364 46.1373 52.5342 ENERGY: 954400 2961.9440 12434.3815 6580.1049 274.9795 -120456.8476 1038.7674 0.0000 0.0000 31675.7532 -65490.9170 308.4537 -65269.2203 -65267.9123 309.7546 -123.2350 -89.4639 459347.1624 -76.0560 -78.0535 PRESSURE: 954450 -46.5089 286.117 -160.875 286.117 144.446 30.5672 -160.875 30.5672 2.16037 GPRESSURE: 954450 -1.82328 203.557 -227.101 240.866 71.0592 106.934 -255.724 32.2135 115.938 PRESSAVG: 954450 -33.72 95.9219 -21.3026 95.9219 -102.826 89.2507 -21.3026 89.2507 22.2036 GPRESSAVG: 954450 -34.4021 91.6482 -39.565 81.6017 -104.278 95.4659 -10.1307 89.6144 25.3734 ENERGY: 954450 2870.9062 12387.1870 6591.7078 280.4875 -120870.2559 1357.1459 0.0000 0.0000 31944.5311 -65438.2904 311.0711 -65219.2077 -65211.3925 309.8228 33.3660 61.7247 459511.8415 -38.1143 -37.7688 PRESSURE: 954500 -20.1124 -207.436 -333.614 -207.436 -282.621 239.805 -333.614 239.805 -50.5191 GPRESSURE: 954500 56.7805 -67.1247 -341.117 -55.9033 -304.138 267.921 -152.497 253.582 -41.6559 PRESSAVG: 954500 -53.0274 56.5109 -140.954 56.5109 -60.2083 34.2298 -140.954 34.2298 -13.2168 GPRESSAVG: 954500 -48.2712 53.5409 -137.767 52.7659 -70.162 37.6441 -140.686 39.8033 -12.6934 TIMING: 954500 CPU: 5844.31, 0.028815/step Wall: 5844.31, 0.028815/step, 0.380198 hours remaining, 81786 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 954500 2915.4130 12458.8258 6544.5131 255.3083 -120996.3798 1403.0910 0.0000 0.0000 31995.7082 -65423.5204 311.5694 -65198.3932 -65211.5563 310.6833 -117.7509 -96.3377 459320.6357 -42.1508 -43.7089 PRESSURE: 954550 -377.711 0.319861 -283.878 0.319861 442.808 -77.2508 -283.878 -77.2508 -227.071 GPRESSURE: 954550 -364.027 123.719 -285.758 30.3221 494.187 -112.667 -286.936 73.9526 -177.164 PRESSAVG: 954550 -53.8632 -36.058 -139.733 -36.058 -3.31972 8.58968 -139.733 8.58968 26.4922 GPRESSAVG: 954550 -66.3963 -35.4425 -136.109 -36.6326 3.63453 1.77548 -132.112 15.5982 26.4671 ENERGY: 954550 2917.5423 12469.0464 6579.9927 261.2671 -120822.7145 1347.1713 0.0000 0.0000 31715.8300 -65531.8647 308.8440 -65308.0158 -65313.8371 310.3616 -53.9915 -15.6682 459756.8747 -10.2302 -12.0982 PRESSURE: 954600 -22.552 88.4817 -603.001 88.4817 -415.634 28.2197 -603.001 28.2197 -200.666 GPRESSURE: 954600 -51.2797 -33.8196 -523.701 109.873 -401.557 41.4336 -687.651 127.865 -144.687 PRESSAVG: 954600 110.624 -68.8681 -175.009 -68.8681 -59.7246 -71.0214 -175.009 -71.0214 25.6532 GPRESSAVG: 954600 113.629 -74.013 -167.507 -73.3045 -59.4171 -71.9394 -186.494 -75.2387 25.9178 ENERGY: 954600 2853.0965 12510.6538 6575.4950 257.7630 -120657.4842 1140.6031 0.0000 0.0000 31954.7999 -65365.0729 311.1711 -65143.6083 -65144.5599 311.0029 -212.9506 -199.1748 460194.2297 25.5174 26.7100 PRESSURE: 954650 39.6927 101.864 -71.6298 101.864 743.355 177.813 -71.6298 177.813 187.487 GPRESSURE: 954650 193.337 42.0118 -232.425 -38.081 734.669 70.1185 -67.3199 278.835 130.37 PRESSAVG: 954650 -64.6056 55.6836 -200.534 55.6836 -125.132 145.497 -200.534 145.497 -20.4135 GPRESSAVG: 954650 -56.0233 52.259 -201.424 52.6815 -125.396 143.465 -203.148 136.338 -19.592 ENERGY: 954650 2896.2920 12462.3300 6550.4302 247.1867 -120871.4335 1476.2248 0.0000 0.0000 31805.0589 -65433.9108 309.7129 -65207.5227 -65225.2185 310.8434 323.5116 352.7917 459941.7784 -70.0502 -67.0037 PRESSURE: 954700 -334.678 76.9766 -71.5603 76.9766 -104.554 -59.0906 -71.5603 -59.0906 -272.708 GPRESSURE: 954700 -285.421 19.8121 -71.2292 214.013 -49.2894 112.33 -63.1806 -9.35597 -258.538 PRESSAVG: 954700 -64.1925 -87.6742 -7.30374 -87.6742 -65.9121 18.4132 -7.30374 18.4132 36.9758 GPRESSAVG: 954700 -71.3687 -94.3582 -6.01308 -84.84 -55.9663 30.5667 6.02452 25.5661 38.5113 ENERGY: 954700 2927.0921 12321.2632 6521.6329 275.4631 -120527.4280 1112.2645 0.0000 0.0000 31917.0586 -65452.6536 310.8035 -65231.6122 -65229.2591 310.0995 -237.3131 -197.7492 459158.3847 -31.0429 -29.6079 PRESSURE: 954750 281.46 -117.94 -5.53657 -117.94 -163.585 -24.0559 -5.53657 -24.0559 243.194 GPRESSURE: 954750 379.557 34.3995 -137.17 17.985 -289.091 -68.8079 -151.592 -70.2453 352.24 PRESSAVG: 954750 -64.0596 36.358 -166.934 36.358 -262.858 65.3905 -166.934 65.3905 -5.34678 GPRESSAVG: 954750 -67.7771 50.2852 -164.539 41.4182 -266.193 70.0953 -168.778 69.2893 5.77982 ENERGY: 954750 2844.7494 12397.9349 6602.7531 275.5777 -120777.5596 1323.3490 0.0000 0.0000 31921.0555 -65412.1401 310.8425 -65190.3771 -65190.2704 310.7478 120.3563 147.5686 459070.2571 -110.7549 -109.3968 PRESSURE: 954800 -224.234 162.046 -127.053 162.046 -211.067 -323.655 -127.053 -323.655 86.05 GPRESSURE: 954800 -125.314 114.803 -79.9703 130.013 -138.784 -296.55 -85.2332 -281.036 32.9511 PRESSAVG: 954800 7.43545 73.5879 33.2055 73.5879 3.89498 -160.259 33.2055 -160.259 15.4942 GPRESSAVG: 954800 10.207 62.6315 30.9244 69.1801 1.53478 -173.23 26.2324 -165.251 7.17987 ENERGY: 954800 2884.5069 12407.1322 6565.3513 276.5706 -120963.3471 1442.3358 0.0000 0.0000 31873.7079 -65513.7424 310.3814 -65292.4664 -65292.1615 310.1764 -116.4171 -77.0489 458780.3947 8.9415 6.3072 PRESSURE: 954850 -200.983 -29.3452 -328.221 -29.3452 -103.23 186.631 -328.221 186.631 306.659 GPRESSURE: 954850 -189.065 6.11308 -253.855 112.091 -89.9988 271.676 -364.6 19.8455 346.328 PRESSAVG: 954850 10.5679 90.8862 3.49725 90.8862 35.8052 29.33 3.49725 29.33 73.2197 GPRESSAVG: 954850 7.77266 87.1468 1.4174 91.5454 36.7078 43.8074 13.7717 23.6961 71.6109 ENERGY: 954850 2855.9796 12459.2081 6612.2533 265.5093 -120963.3366 1387.9583 0.0000 0.0000 31802.8579 -65579.5701 309.6915 -65360.2420 -65355.5293 310.0521 0.8155 22.4214 459342.0007 39.8643 38.6971 PRESSURE: 954900 70.4804 -59.8837 -216.503 -59.8837 264.733 -38.1094 -216.503 -38.1094 46.9498 GPRESSURE: 954900 193.764 -61.8596 -273.81 -21.3827 277.793 -8.37556 -291.244 -59.1005 5.66564 PRESSAVG: 954900 67.8271 -20.631 -63.0667 -20.631 31.4678 -39.6471 -63.0667 -39.6471 -74.0579 GPRESSAVG: 954900 68.6027 -14.6619 -68.8386 -16.7264 27.1833 -43.3627 -61.5502 -32.7899 -73.4138 ENERGY: 954900 2871.1813 12262.7594 6635.1978 257.2987 -121092.0433 1404.5631 0.0000 0.0000 32130.5414 -65530.5016 312.8824 -65309.6097 -65313.5015 309.6497 127.3877 159.0743 459638.8841 8.4123 7.4574 PRESSURE: 954950 -11.9528 166.537 -90.2253 166.537 331.235 141.13 -90.2253 141.13 135.443 GPRESSURE: 954950 72.1444 257.147 -124.635 173.357 281.506 147.963 -26.0931 38.1124 202.327 PRESSAVG: 954950 89.6092 46.3699 65.328 46.3699 74.0334 -72.1394 65.328 -72.1394 -31.6618 GPRESSAVG: 954950 94.2939 47.3076 61.3357 44.1428 77.8495 -72.5112 53.0088 -76.2907 -35.5129 ENERGY: 954950 2911.8516 12470.2580 6624.7748 262.0562 -121136.0622 1632.1795 0.0000 0.0000 31695.1506 -65539.7915 308.6426 -65317.4105 -65328.0158 311.0338 151.5752 185.3257 459662.6908 43.9936 45.5435 WRITING COORDINATES TO DCD FILE AT STEP 955000 WRITING COORDINATES TO RESTART FILE AT STEP 955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 955000 -220.889 -259.38 103.437 -259.38 -155.794 211.529 103.437 211.529 -422.998 GPRESSURE: 955000 -272.733 -210.159 210.742 -307.011 -122.542 103.087 67.1196 177.198 -316.829 PRESSAVG: 955000 88.6381 -47.1261 -73.0553 -47.1261 -2.56348 11.3242 -73.0553 11.3242 54.1789 GPRESSAVG: 955000 79.0941 -48.062 -68.127 -42.9521 -1.25996 12.1212 -73.0264 8.07726 57.3291 TIMING: 955000 CPU: 5858.88, 0.0291457/step Wall: 5858.88, 0.0291457/step, 0.380513 hours remaining, 81952 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 955000 2866.1628 12499.0878 6639.6618 271.5433 -120769.6321 1289.0951 0.0000 0.0000 31598.7779 -65605.3034 307.7042 -65387.9532 -65381.3376 309.9869 -266.5601 -237.3681 460381.4936 46.7512 45.0544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 955000 PRESSURE: 955050 114.321 -69.3142 -148.626 -69.3142 -492.42 -279.836 -148.626 -279.836 398.249 GPRESSURE: 955050 151.915 0.609619 -211.727 -14.933 -426.031 -159.391 -82.8186 -60.2106 356.689 PRESSAVG: 955050 -49.3459 -65.6324 -133.176 -65.6324 -181.256 176.903 -133.176 176.903 30.1252 GPRESSAVG: 955050 -35.2298 -61.1685 -138.995 -62.6923 -189.321 174.2 -120.444 178.755 26.5818 ENERGY: 955050 2905.6994 12423.3882 6610.2387 273.2766 -121027.8348 1414.6514 0.0000 0.0000 31877.2198 -65523.3608 310.4156 -65303.5170 -65308.1887 309.2971 6.7164 27.5242 459889.2062 -66.8257 -65.9898 PRESSURE: 955100 102.471 35.8003 334.455 35.8003 -73.464 90.1205 334.455 90.1205 -167.76 GPRESSURE: 955100 56.7559 110.258 284.589 22.3358 93.5543 45.1898 161.815 111.303 -128.668 PRESSAVG: 955100 -113.072 10.3666 -79.9605 10.3666 -108.207 41.6679 -79.9605 41.6679 -65.5639 GPRESSAVG: 955100 -119.357 9.62776 -85.5658 19.9122 -111.88 39.662 -81.6087 55.0337 -62.8257 ENERGY: 955100 2900.6750 12459.8272 6537.9513 266.4265 -121026.3170 1453.1349 0.0000 0.0000 31953.3212 -65454.9809 311.1567 -65235.0953 -65237.4453 310.7782 -46.2510 7.2140 459987.8357 -95.6144 -98.0206 PRESSURE: 955150 -329.79 -2.16459 -242.926 -2.16459 -244.28 15.6624 -242.926 15.6624 190.856 GPRESSURE: 955150 -326.918 -74.4713 -139.598 -67.5898 -170.12 135.615 -184.814 -78.7385 213.67 PRESSAVG: 955150 113.285 -102.678 -65.9317 -102.678 -93.4024 -24.1028 -65.9317 -24.1028 -60.259 GPRESSAVG: 955150 101.842 -104.043 -67.2173 -104.293 -78.4443 -17.4648 -78.0932 -46.4141 -66.1144 ENERGY: 955150 2906.6944 12393.8498 6570.8016 245.2168 -121027.6255 1441.2700 0.0000 0.0000 31967.1368 -65502.6562 311.2912 -65281.9488 -65286.4943 310.9976 -127.7379 -94.4560 460350.2848 -13.4588 -14.2390 PRESSURE: 955200 16.1191 17.9736 -40.6238 17.9736 -40.72 74.0709 -40.6238 74.0709 -313.691 GPRESSURE: 955200 20.2102 20.641 -19.7868 92.6804 -65.9163 141.268 -32.8254 211.081 -172.386 PRESSAVG: 955200 -131.668 -36.4628 -33.2502 -36.4628 -22.2761 11.2683 -33.2502 11.2683 43.2108 GPRESSAVG: 955200 -124.577 -34.9156 -40.8311 -42.2365 -21.4271 14.7964 -15.6621 17.6443 40.3787 ENERGY: 955200 2937.5379 12491.6066 6594.0423 277.9776 -120996.8067 1364.3695 0.0000 0.0000 32067.6225 -65263.6504 312.2697 -65043.2213 -65046.6821 311.4049 -112.7641 -72.6973 460281.4951 -36.9110 -35.2083 PRESSURE: 955250 -247.749 -7.88342 -172.943 -7.88342 218.298 208.59 -172.943 208.59 42.3806 GPRESSURE: 955250 -103.633 -94.1942 -266.235 51.45 266.096 108.898 -132.075 -44.8787 -22.7444 PRESSAVG: 955250 14.1743 -71.9128 -15.7101 -71.9128 28.9524 -135.462 -15.7101 -135.462 65.9985 GPRESSAVG: 955250 14.5894 -76.0824 -6.16978 -70.4869 31.8963 -134.351 -22.3882 -127.012 66.775 ENERGY: 955250 2788.8131 12488.9817 6551.9432 264.1094 -120660.9335 1468.2983 0.0000 0.0000 31800.4949 -65298.2930 309.6685 -65080.4130 -65070.4449 310.4585 4.3097 46.5731 460954.1066 36.3751 37.7536 PRESSURE: 955300 -196.663 263.873 -25.7359 263.873 -256.441 73.9338 -25.7359 73.9338 -272.92 GPRESSURE: 955300 -265.101 230.678 106.037 153.905 -196.082 5.19836 -13.2548 117.555 -173.41 PRESSAVG: 955300 -109.027 -53.9678 -15.6504 -53.9678 59.6197 -92.9943 -15.6504 -92.9943 -5.52803 GPRESSAVG: 955300 -109.504 -58.1948 -5.4607 -45.7373 61.9062 -97.558 -26.3358 -111.534 -3.24947 ENERGY: 955300 2926.0001 12398.9028 6570.0963 264.4072 -120950.7433 1493.9171 0.0000 0.0000 31908.2111 -65389.2087 310.7174 -65167.9329 -65171.5419 310.8853 -242.0081 -211.5309 460147.8563 -18.3116 -16.9493 PRESSURE: 955350 292.353 -247.444 -66.7472 -247.444 -300.968 -69.68 -66.7472 -69.68 298.644 GPRESSURE: 955350 270.125 -283.513 -57.4912 -160.963 -194.726 -153.715 -114.342 28.1865 250.645 PRESSAVG: 955350 77.4856 -56.6186 -219.28 -56.6186 107.073 -64.6667 -219.28 -64.6667 -88.5399 GPRESSAVG: 955350 67.8253 -45.2188 -222.041 -69.0667 106.241 -62.4297 -215.226 -67.564 -78.6145 ENERGY: 955350 2824.5982 12468.8882 6590.9193 275.5736 -120797.6001 1347.7654 0.0000 0.0000 31828.8305 -65461.0249 309.9444 -65239.3345 -65249.3952 310.5837 96.6765 108.6815 460652.2675 32.0062 31.8173 PRESSURE: 955400 -122.027 205.014 312.131 205.014 125.58 44.4771 312.131 44.4771 -515.069 GPRESSURE: 955400 -15.209 243.359 355.108 333.566 99.5755 -56.1115 362.079 114.378 -515.612 PRESSAVG: 955400 13.169 -25.0075 37.4617 -25.0075 -190.134 -114.513 37.4617 -114.513 -109.042 GPRESSAVG: 955400 20.9749 -16.0894 24.8958 -25.642 -186.726 -115.823 37.6696 -105.254 -119.184 ENERGY: 955400 2833.3233 12444.2680 6568.4567 253.0568 -120849.1857 1289.3196 0.0000 0.0000 31928.4800 -65532.2813 310.9148 -65311.2495 -65318.0175 310.2703 -170.5053 -143.7486 459947.9757 -95.3358 -94.9783 PRESSURE: 955450 -210.166 -4.42974 -75.0533 -4.42974 -24.3082 -300.89 -75.0533 -300.89 130.994 GPRESSURE: 955450 -182.798 21.9129 71.3246 38.7757 9.96994 -269.618 -13.3235 -183.507 119.736 PRESSAVG: 955450 -95.5685 31.1698 -5.8319 31.1698 -36.5409 -119.216 -5.8319 -119.216 60.463 GPRESSAVG: 955450 -94.0401 21.6508 -6.53237 40.3038 -40.5974 -110.756 -2.86524 -121.695 59.8028 ENERGY: 955450 2833.5952 12423.0648 6510.1598 241.8768 -120770.6187 1405.4011 0.0000 0.0000 31816.7007 -65539.8202 309.8263 -65317.7280 -65328.5318 310.1387 -34.4935 -17.6974 459233.9992 -23.8821 -24.9449 PRESSURE: 955500 -10.801 88.6358 -25.7649 88.6358 -122.476 -78.6525 -25.7649 -78.6525 0.639875 GPRESSURE: 955500 14.8547 15.3075 -37.8224 37.3047 -157.456 -171.334 -8.17188 -80.0892 47.0402 PRESSAVG: 955500 -165.079 134.692 -60.8128 134.692 -222.281 8.74924 -60.8128 8.74924 -38.4451 GPRESSAVG: 955500 -168.995 138.701 -53.8792 124.295 -230.616 14.1392 -62.577 12.1775 -33.739 TIMING: 955500 CPU: 5873.44, 0.0291246/step Wall: 5873.44, 0.0291246/step, 0.376192 hours remaining, 81802 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 955500 2908.7058 12513.8683 6567.6300 280.0454 -120433.7530 1188.9586 0.0000 0.0000 31436.9477 -65537.5973 306.1283 -65317.3997 -65316.5150 309.4055 -44.2124 -31.8536 459214.7381 -141.9351 -144.4499 PRESSURE: 955550 -119.895 80.1794 -334.959 80.1794 -226.668 -48.1434 -334.959 -48.1435 -542.447 GPRESSURE: 955550 -175.404 61.8714 -166.361 74.6907 -21.2739 -32.1207 -443.872 -11.0939 -570.041 PRESSAVG: 955550 -103.086 66.0988 7.28154 66.0988 -87.0359 -99.518 7.28154 -99.518 -113.318 GPRESSAVG: 955550 -99.4675 60.8389 7.64144 68.7463 -76.6763 -104.835 4.33615 -100.27 -115.576 ENERGY: 955550 2888.2184 12271.7858 6491.8051 273.5128 -120599.9210 1225.3719 0.0000 0.0000 31891.0880 -65558.1390 310.5506 -65334.4713 -65347.1804 309.4158 -296.3369 -255.5730 459390.8728 -101.1468 -97.2399 PRESSURE: 955600 191.316 -230.794 25.6754 -230.794 316.48 -102.219 25.6754 -102.219 220.25 GPRESSURE: 955600 123.478 -230.347 12.6018 -188.849 292.202 -91.3067 108.796 -146.648 310.94 PRESSAVG: 955600 82.5838 29.0758 -48.3121 29.0758 -7.80858 21.2725 -48.3121 21.2725 70.6163 GPRESSAVG: 955600 79.6333 30.9156 -54.183 27.3535 -6.59889 14.0278 -26.7482 26.703 67.2124 ENERGY: 955600 2836.9629 12531.5307 6540.0296 265.7783 -120916.6353 1395.7790 0.0000 0.0000 31720.5692 -65625.9856 308.8902 -65406.9492 -65397.6642 309.5643 242.6820 242.2064 459005.6587 48.4638 46.7489 PRESSURE: 955650 218.522 6.22578 201.218 6.22578 21.5028 -114.122 201.218 -114.122 376.361 GPRESSURE: 955650 299.057 75.3262 78.125 -86.2269 37.6361 -8.23709 134.859 -80.8254 386.351 PRESSAVG: 955650 -128.94 5.3396 -55.7264 5.3396 -77.9758 64.8979 -55.7264 64.8979 -136.609 GPRESSAVG: 955650 -117.302 -1.57686 -56.2446 7.59568 -87.4229 61.6182 -65.8021 60.1605 -134.739 ENERGY: 955650 2816.1875 12473.1970 6565.2955 260.1290 -120638.3565 1174.8689 0.0000 0.0000 31709.6273 -65639.0513 308.7836 -65418.9987 -65413.9409 308.6932 205.4620 241.0149 459369.5026 -114.5085 -113.1545 PRESSURE: 955700 -182.295 193.82 -143.707 193.82 -447.733 -266.286 -143.707 -266.286 -568.211 GPRESSURE: 955700 -98.2081 208.989 -232.29 193.205 -484.912 -238.285 -56.6954 -294.159 -570.711 PRESSAVG: 955700 28.8393 82.3963 -92.9227 82.3963 -103.397 -27.8611 -92.9227 -27.8611 42.2997 GPRESSAVG: 955700 19.2823 77.2995 -88.3211 90.9101 -98.7711 -21.5724 -99.6301 -30.9297 44.6298 ENERGY: 955700 2899.9226 12378.9670 6581.4906 257.7610 -121028.2064 1376.2490 0.0000 0.0000 31720.1916 -65813.6248 308.8865 -65588.7614 -65601.7258 308.7018 -399.4131 -384.6105 458900.1276 -10.7528 -11.6197 PRESSURE: 955750 6.47487 -17.5789 -320.953 -17.5789 -314.728 86.5279 -320.953 86.5279 594.202 GPRESSURE: 955750 38.6726 -65.0509 -350.317 -45.0733 -256.495 21.8693 -309.836 193.446 577.637 PRESSAVG: 955750 50.4377 -92.3915 -116.259 -92.3915 -182.177 39.4988 -116.259 39.4988 13.0687 GPRESSAVG: 955750 59.0408 -89.4894 -118.318 -96.5427 -193.036 32.9735 -106.33 30.6527 6.40431 ENERGY: 955750 2881.6881 12445.3354 6507.3959 259.1718 -120886.9815 1266.6298 0.0000 0.0000 31733.8267 -65792.9339 309.0193 -65568.6118 -65581.1159 308.9345 95.3164 119.9381 458113.2926 -39.5570 -42.5302 PRESSURE: 955800 251.399 207.626 -338.813 207.626 -220.23 -103.758 -338.813 -103.758 -182.829 GPRESSURE: 955800 254.786 71.622 -485.998 183.761 -184.892 -143.217 -243.274 -192.398 -136.273 PRESSAVG: 955800 87.3182 89.3327 37.0051 89.3327 -56.96 -20.3742 37.0051 -20.3742 55.0269 GPRESSAVG: 955800 76.5268 83.8202 26.4562 86.9947 -46.9856 -5.8043 29.7032 -17.9223 58.7451 ENERGY: 955800 2768.7550 12498.4625 6526.7849 263.0690 -120741.4760 1225.5629 0.0000 0.0000 31707.9235 -65750.9183 308.7670 -65529.9946 -65529.7697 308.9420 -50.5533 -22.1261 458850.0066 28.4617 29.4288 PRESSURE: 955850 -398.583 -0.537992 30.5267 -0.537992 64.553 177.292 30.5267 177.292 -337.284 GPRESSURE: 955850 -325.456 143.987 85.5134 -37.5713 1.91715 34.552 -112.652 146.724 -308.808 PRESSAVG: 955850 106.3 18.3775 -77.3981 18.3775 -163.42 -23.6491 -77.3981 -23.6491 -110.311 GPRESSAVG: 955850 109.865 19.677 -59.5995 21.8264 -162.128 -32.4164 -81.6695 -23.4627 -110.992 ENERGY: 955850 2918.8187 12330.1474 6555.5459 250.9099 -121122.3416 1379.7653 0.0000 0.0000 31910.2238 -65776.9306 310.7370 -65557.1579 -65553.1282 309.3834 -223.7712 -210.7824 458934.3125 -55.8103 -54.4179 PRESSURE: 955900 455.229 -38.6408 -155.367 -38.6408 -80.351 -351.116 -155.367 -351.116 520.716 GPRESSURE: 955900 440.794 -100.082 -133.818 -108.882 111.988 -314.388 -76.8153 -294.881 440.053 PRESSAVG: 955900 -12.9267 88.5307 61.5204 88.5307 -133.617 32.3845 61.5204 32.3845 95.9431 GPRESSAVG: 955900 -12.6126 93.3033 48.9868 82.2368 -132.044 25.8982 62.1872 46.8229 93.2645 ENERGY: 955900 2873.5890 12389.0044 6523.0686 255.8682 -121045.4044 1518.5159 0.0000 0.0000 31773.3041 -65712.0542 309.4037 -65491.3211 -65492.8621 309.8766 298.5314 330.9451 458428.0995 -16.8667 -17.1306 PRESSURE: 955950 -262.173 181.492 -70.2601 181.492 -442.043 178.663 -70.2601 178.663 -308.11 GPRESSURE: 955950 -123.645 147.381 -20.7596 128.549 -510.318 111.984 -69.4714 29.0789 -282.822 PRESSAVG: 955950 -41.0166 -61.8292 -121.225 -61.8292 -111.795 -114.251 -121.225 -114.251 80.0892 GPRESSAVG: 955950 -43.7489 -68.8065 -110.994 -63.8304 -107.756 -101.595 -122.321 -125.989 76.4063 ENERGY: 955950 2853.1775 12455.2965 6507.6129 278.7730 -120792.2637 1192.7153 0.0000 0.0000 31670.6793 -65834.0093 308.4043 -65613.2133 -65615.3708 309.0584 -337.4416 -305.5949 459977.8870 -24.2407 -25.0327 PRESSURE: 956000 103.723 75.2447 269.408 75.2447 -297.588 -116.506 269.408 -116.506 170.401 GPRESSURE: 956000 91.494 57.4132 185.331 -24.5707 -291.237 -104.747 195.633 -192.486 293.68 PRESSAVG: 956000 -116.595 16.2019 -188.679 16.2019 -40.1095 25.6626 -188.679 25.6626 72.7148 GPRESSAVG: 956000 -121.841 14.9616 -194.087 21.3022 -48.404 22.5621 -184.562 26.5599 80.3057 TIMING: 956000 CPU: 5888.08, 0.0292776/step Wall: 5888.08, 0.0292776/step, 0.374103 hours remaining, 81879 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 956000 2856.6808 12449.8089 6525.7146 252.2410 -120635.3929 1212.4034 0.0000 0.0000 31614.8654 -65723.6788 307.8608 -65507.1490 -65496.6903 308.5659 -7.8213 31.3123 460031.2621 -27.9967 -29.9797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 956000 WRITING COORDINATES TO DCD FILE AT STEP 956000 WRITING COORDINATES TO RESTART FILE AT STEP 956000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 956000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 956050 -186.746 18.1268 -81.0718 18.1268 -386.335 -67.5689 -81.0718 -67.5689 -130.53 GPRESSURE: 956050 -28.4643 12.3784 -51.0452 209.975 -403.224 28.3694 -30.4589 16.3458 -230.526 PRESSAVG: 956050 -102.706 50.6415 8.90886 50.6415 -181.544 -115.842 8.90886 -115.842 -18.6237 GPRESSAVG: 956050 -99.9277 62.6274 9.62848 45.5715 -182.538 -123.287 2.78652 -116.704 -15.3772 ENERGY: 956050 2912.3009 12414.0102 6563.8405 272.5205 -120953.7145 1306.2778 0.0000 0.0000 31814.8373 -65669.9272 309.8081 -65448.8644 -65454.9233 308.3249 -234.5369 -220.7383 460145.8787 -100.9581 -99.2809 PRESSURE: 956100 185.652 -116.638 -154.96 -116.638 -42.8794 55.9782 -154.96 55.9782 297.187 GPRESSURE: 956100 295.706 -214.638 -158.857 6.51262 -45.7068 0.890775 -85.952 -56.5253 311.574 PRESSAVG: 956100 -150.335 109.471 -48.0229 109.471 -88.3586 -27.8134 -48.0229 -27.8134 -5.31664 GPRESSAVG: 956100 -143.006 98.9613 -32.7735 107.919 -84.2609 -21.2627 -48.1086 -20.1368 -13.9205 ENERGY: 956100 2938.5279 12380.3835 6504.6838 280.0514 -120963.6323 1555.5089 0.0000 0.0000 31614.3284 -65690.1484 307.8556 -65465.8056 -65480.4388 308.8017 146.6533 187.1908 459407.8857 -81.3368 -80.3957 PRESSURE: 956150 -176.458 31.1876 233.247 31.1876 -250.504 -9.07847 233.247 -9.07847 -325.504 GPRESSURE: 956150 -190.248 -35.5359 225.389 105.135 -218.603 -14.4507 162.555 -18.3836 -297.751 PRESSAVG: 956150 94.8846 30.9516 123.239 30.9516 -161.682 -11.7597 123.239 -11.7597 35.8362 GPRESSAVG: 956150 92.1667 30.8182 109.071 38.7367 -162.422 -2.75679 122.387 -20.2311 37.3689 ENERGY: 956150 2954.1066 12343.8399 6577.4812 280.6738 -120830.4241 1332.1073 0.0000 0.0000 31768.3830 -65573.8323 309.3558 -65353.6199 -65352.1316 308.9778 -250.8221 -235.5341 459881.3245 -10.3205 -10.9620 PRESSURE: 956200 -161.973 202.485 -124.416 202.485 -451.806 191.978 -124.416 191.978 -418.917 GPRESSURE: 956200 -147.088 289.127 -14.028 66.0702 -348.689 323.099 -80.3742 149.084 -478.93 PRESSAVG: 956200 -224.81 151.631 -62.6314 151.631 -284.394 -17.4754 -62.6314 -17.4754 1.28315 GPRESSAVG: 956200 -232.043 161.188 -57.4423 141.546 -280.378 -25.3141 -52.0105 -8.68932 -1.81001 ENERGY: 956200 2944.4766 12332.0232 6529.4019 267.1648 -120474.9108 1056.8006 0.0000 0.0000 31803.1770 -65541.8668 309.6946 -65323.7344 -65313.5548 309.1357 -344.2323 -324.9022 460073.4163 -169.3070 -171.4104 PRESSURE: 956250 168.023 103.654 147.009 103.654 200.865 135.438 147.009 135.438 -114.797 GPRESSURE: 956250 139.633 65.0606 116.834 258.509 222.447 175.96 196.234 52.7963 -46.2917 PRESSAVG: 956250 16.2391 -14.409 -21.0104 -14.409 -198.98 90.0954 -21.0104 90.0954 -29.9933 GPRESSAVG: 956250 17.3654 -20.1046 -16.5852 -1.05576 -203.276 94.6582 -14.1717 91.5669 -30.7543 ENERGY: 956250 2902.9720 12460.2448 6545.8410 269.3126 -120867.6373 1481.9616 0.0000 0.0000 31657.9097 -65549.3957 308.2800 -65323.0373 -65339.4501 309.9810 84.6971 105.2626 459487.9501 -70.9113 -72.2216 PRESSURE: 956300 -25.4185 -69.4064 419.619 -69.4064 -77.0003 100.969 419.619 100.969 304.068 GPRESSURE: 956300 -40.7659 -1.13901 342.41 -225.134 -93.8054 78.7699 321.005 155.992 424.63 PRESSAVG: 956300 -53.3381 -73.6267 137.772 -73.6267 -23.4055 96.3701 137.772 96.3701 -89.4457 GPRESSAVG: 956300 -66.0306 -75.073 140.077 -80.5219 -15.9095 89.8712 119.305 90.8134 -76.512 ENERGY: 956300 2876.4777 12489.1242 6530.5120 258.9926 -120852.8582 1340.6528 0.0000 0.0000 31805.7097 -65551.3892 309.7192 -65326.2171 -65340.6294 310.5365 67.2163 96.6863 458926.3912 -55.3964 -52.8174 PRESSURE: 956350 146.198 101.986 219 101.986 37.4467 -260.775 219 -260.775 253.514 GPRESSURE: 956350 148.708 145.101 202.374 211.111 56.7219 -245.11 273.595 -277.939 306.075 PRESSAVG: 956350 -61.5631 -44.4724 80.5452 -44.4724 -141.992 21.001 80.5452 21.001 -11.3792 GPRESSAVG: 956350 -54.5899 -45.0266 79.3905 -43.1756 -146.64 16.7053 87.6124 27.9226 -16.6292 ENERGY: 956350 2915.7358 12367.6501 6495.3900 260.0498 -120801.7066 1334.1070 0.0000 0.0000 31874.3642 -65554.4096 310.3878 -65330.4701 -65337.8265 309.9249 145.7194 170.5017 458743.1045 -71.6448 -72.6196 LDB: TIME 5906.45 LOAD: AVG 2.65484 MAX 2.79849 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.808439 LDB: TIME 5906.45 LOAD: AVG 2.65484 MAX 2.70628 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.808439 PRESSURE: 956400 -416.431 -214.544 -80.826 -214.544 -80.782 -79.9706 -80.826 -79.9706 -294.907 GPRESSURE: 956400 -427.029 -135.178 39.5196 -121.812 1.92932 -102.049 -0.958645 -139.573 -296.428 PRESSAVG: 956400 -44.8064 6.7533 31.4043 6.7533 -26.5802 -119.972 31.4043 -119.972 41.6373 GPRESSAVG: 956400 -40.7145 8.99637 23.0299 9.5571 -23.7188 -119.096 35.7447 -125.97 36.287 ENERGY: 956400 2903.2313 12431.5038 6566.4464 265.5662 -120890.0142 1218.7017 0.0000 0.0000 31772.2196 -65732.3450 309.3931 -65505.4516 -65520.3907 310.0737 -264.0398 -240.5092 458860.1457 -9.9164 -9.3821 PRESSURE: 956450 -344.449 -1.95205 -10.0042 -1.95205 -211.11 23.823 -10.0042 23.823 -551.304 GPRESSURE: 956450 -363.311 28.1081 51.4569 -41.4772 -172.975 -24.1942 -71.5301 47.3995 -464.703 PRESSAVG: 956450 -50.7211 -78.2875 107.664 -78.2875 -206.312 22.5993 107.664 22.5993 -211.676 GPRESSAVG: 956450 -60.1243 -76.0011 116.8 -73.9347 -211.658 20.1345 99.8052 23.6793 -204.687 ENERGY: 956450 2891.3921 12468.4686 6569.6249 278.4094 -120913.8620 1368.8959 0.0000 0.0000 31776.1585 -65560.9127 309.4315 -65342.4993 -65325.8859 308.8577 -368.9544 -333.6631 459337.1872 -156.2363 -158.8230 PRESSURE: 956500 35.0363 -258.266 174.065 -258.266 -376.228 -360.373 174.065 -360.373 57.372 GPRESSURE: 956500 77.2106 -379.98 140.553 -149.923 -331.005 -402.274 132.763 -304.027 67.897 PRESSAVG: 956500 -136.301 32.2666 -64.4767 32.2666 -60.8749 -40.797 -64.4767 -40.797 70.7886 GPRESSAVG: 956500 -133.065 33.0114 -72.2922 35.7333 -56.7806 -37.067 -62.1056 -39.4497 68.1154 TIMING: 956500 CPU: 5902.61, 0.0290611/step Wall: 5902.61, 0.0290611/step, 0.3673 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: 956500 2897.4949 12422.4524 6467.1930 271.6228 -120837.9767 1253.8334 0.0000 0.0000 31855.4969 -65669.8832 310.2041 -65446.3586 -65447.4743 309.5294 -94.6064 -61.9659 459656.8584 -42.1291 -40.5768 PRESSURE: 956550 -19.1495 -38.1034 105.297 -38.1034 -143.398 58.7006 105.297 58.7006 335.261 GPRESSURE: 956550 -9.67957 -92.5357 68.7898 -30.4663 -7.40556 -9.08167 14.7002 175.645 333.537 PRESSAVG: 956550 38.6983 -36.9682 -75.4597 -36.9682 52.1507 37.8967 -75.4597 37.8967 51.4947 GPRESSAVG: 956550 42.5005 -46.2638 -73.7811 -35.0408 47.0961 38.1214 -80.4057 39.9388 54.2332 ENERGY: 956550 2916.4424 12562.8271 6513.3577 291.3663 -121016.5330 1572.0086 0.0000 0.0000 31482.5110 -65678.0200 306.5720 -65451.3178 -65464.6921 309.0269 57.5713 105.4840 459107.4871 47.4479 47.9433 PRESSURE: 956600 -378.194 156.359 -176.145 156.359 -244.231 -66.7094 -176.145 -66.7094 -465.907 GPRESSURE: 956600 -384.362 51.3005 -117.326 218.311 -166.319 9.52858 -23.2104 135.846 -414.265 PRESSAVG: 956600 41.4784 -58.7349 46.3794 -58.7349 -180.115 40.6569 46.3794 40.6569 -38.97 GPRESSAVG: 956600 35.2312 -46.7659 43.3114 -66.222 -169.011 41.0963 47.3753 35.975 -41.9901 ENERGY: 956600 2881.7816 12402.3776 6539.4583 272.5671 -120881.1915 1170.2160 0.0000 0.0000 31901.9202 -65712.8706 310.6561 -65489.1146 -65494.3041 308.6800 -362.7771 -321.6489 460244.9799 -59.2021 -58.5900 PRESSURE: 956650 -353.6 -159.843 144.986 -159.843 -375.796 40.8256 144.986 40.8256 264.259 GPRESSURE: 956650 -213.714 -82.4925 158.365 2.98863 -428.257 99.0816 4.08349 187.626 258.202 PRESSAVG: 956650 -65.9068 22.5744 -117.304 22.5744 -206.104 60.5821 -117.304 60.5821 -4.00534 GPRESSAVG: 956650 -59.6853 7.37254 -110.458 32.2437 -213.99 59.9384 -113.062 64.8995 -2.67083 ENERGY: 956650 2840.8596 12398.5875 6563.9848 277.6041 -120892.8826 1353.6951 0.0000 0.0000 31676.7626 -65781.3890 308.4636 -65560.6633 -65555.5852 309.3328 -155.0456 -127.9232 459741.6098 -92.0054 -92.1153 PRESSURE: 956700 54.7792 91.8031 -589.855 91.8031 353.48 11.0848 -589.855 11.0848 -22.4652 GPRESSURE: 956700 44.1541 111.434 -566.169 55.1578 408.24 -36.7909 -536.508 65.5165 -0.824453 PRESSAVG: 956700 49.6622 -56.4511 -13.7144 -56.4511 -152.058 61.4068 -13.7144 61.4068 40.5369 GPRESSAVG: 956700 55.635 -53.3605 -11.2986 -63.5802 -153.443 61.478 -21.3845 62.9224 37.4914 ENERGY: 956700 2850.5491 12438.9347 6603.7589 263.4742 -121184.0141 1421.8391 0.0000 0.0000 31840.0401 -65765.4180 310.0535 -65542.0252 -65548.9585 309.2956 128.5979 150.5233 459141.1362 -20.6196 -20.1054 PRESSURE: 956750 -365.482 -22.972 -8.33404 -22.972 -129.531 180.942 -8.33404 180.942 -149.992 GPRESSURE: 956750 -280.637 -70.0942 -99.3301 -49.0542 -130.614 197.393 71.8353 11.9952 -188.194 PRESSAVG: 956750 0.761132 -21.2764 -200.925 -21.2764 10.3949 40.0072 -200.925 40.0072 50.9359 GPRESSAVG: 956750 -0.98969 -22.2694 -205.965 -19.1956 22.1858 49.5982 -204.35 40.1883 41.9442 ENERGY: 956750 2920.1657 12461.2963 6580.1376 258.6523 -121076.9832 1412.6125 0.0000 0.0000 31867.4107 -65576.7082 310.3201 -65353.4894 -65356.2806 309.6659 -215.0016 -199.8148 459421.3150 20.6973 21.0468 PRESSURE: 956800 331.288 68.9794 -78.8765 68.9794 -194.412 2.254 -78.8765 2.254 -154.088 GPRESSURE: 956800 294.462 94.0638 -137.283 -89.8923 -190.824 1.17193 -16.2181 -15.718 12.0414 PRESSAVG: 956800 -219.551 59.2843 -79.5675 59.2843 -95.349 113.416 -79.5675 113.416 -39.9903 GPRESSAVG: 956800 -211.889 52.2176 -77.443 61.267 -98.5972 119.376 -69.7184 103.492 -40.4651 ENERGY: 956800 2854.8533 12481.2334 6578.7341 256.0102 -120871.4090 1367.9226 0.0000 0.0000 31913.0095 -65419.6458 310.7641 -65199.4706 -65190.0581 310.7402 -5.7374 38.5596 459516.3441 -118.2966 -116.9836 PRESSURE: 956850 -381.911 -36.9728 -31.7036 -36.9728 -187.16 -252.199 -31.7036 -252.199 239.747 GPRESSURE: 956850 -389.437 -10.8247 -66.473 16.9071 -151.505 -271.29 -122.946 -198.98 255.332 PRESSAVG: 956850 31.4764 -25.7131 -14.6698 -25.7131 -224.672 -122.741 -14.6698 -122.741 -11.1949 GPRESSAVG: 956850 22.2507 -16.8815 -14.8236 -30.7804 -222.741 -135.959 -21.0521 -109.296 -8.89589 ENERGY: 956850 2850.1363 12393.8450 6613.2602 261.4313 -120956.4752 1433.1231 0.0000 0.0000 31961.2738 -65443.4054 311.2341 -65224.4130 -65207.5989 310.5930 -109.7747 -95.2034 459260.0510 -68.1302 -69.7952 PRESSURE: 956900 -562.509 122.183 223.195 122.183 -159.989 58.23 223.195 58.23 -468.452 GPRESSURE: 956900 -412.366 61.9389 183.362 211.213 -175.762 -67.015 158.117 6.89119 -529.058 PRESSAVG: 956900 -44.4992 9.46492 -41.7897 9.46492 74.9853 -104.657 -41.7897 -104.657 130.572 GPRESSAVG: 956900 -38.36 -2.60272 -36.1054 21.618 67.1034 -107.836 -52.9793 -106.482 129.709 ENERGY: 956900 3032.8944 12396.8844 6553.3670 267.9321 -120732.7926 1214.9478 0.0000 0.0000 31900.6575 -65366.1094 310.6438 -65144.5406 -65135.8287 310.4180 -396.9834 -372.3953 459741.6882 53.6860 52.8174 PRESSURE: 956950 -41.5082 18.6691 -76.3871 18.6691 -110.29 -202.685 -76.3871 -202.685 -222.611 GPRESSURE: 956950 -60.1114 86.2039 29.6161 212.417 -134.59 12.2356 32.3936 -243.447 -86.6187 PRESSAVG: 956950 -41.6131 48.1987 -3.01332 48.1987 4.34133 -11.7418 -3.01332 -11.7418 47.7403 GPRESSAVG: 956950 -40.3828 50.1392 6.02634 47.8796 3.69479 -2.60866 2.02816 -22.4899 46.2175 ENERGY: 956950 2950.2299 12482.5309 6529.1676 287.1681 -120808.6854 1229.5525 0.0000 0.0000 31823.4723 -65506.5642 309.8922 -65280.6829 -65285.4212 309.9281 -124.8030 -93.7733 459328.3889 3.4895 3.1765 WRITING COORDINATES TO DCD FILE AT STEP 957000 WRITING COORDINATES TO RESTART FILE AT STEP 957000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 957000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 957000 -17.5593 90.8057 -170.16 90.8057 -534.175 -59.3885 -170.16 -59.3885 -361.096 GPRESSURE: 957000 -17.628 -27.2811 -230.261 -46.059 -490.597 -195.827 -147.71 -230.214 -387.244 PRESSAVG: 957000 -151.967 -2.07628 -82.9744 -2.07628 -325.279 -8.30712 -82.9744 -8.30712 96.4479 GPRESSAVG: 957000 -160.601 -4.34165 -89.4204 4.5469 -323.43 -11.4402 -76.7709 -10.7747 97.4212 TIMING: 957000 CPU: 5916.93, 0.0286347/step Wall: 5916.93, 0.0286347/step, 0.357933 hours remaining, 81944 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 957000 2900.5723 12525.1909 6551.0615 268.6713 -120520.5535 918.0876 0.0000 0.0000 31927.5140 -65429.4558 310.9054 -65206.5957 -65204.2917 309.4666 -304.2767 -298.4897 460101.5455 -126.9325 -128.8699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 957000 PRESSURE: 957050 104.107 -45.9782 15.9259 -45.9782 -268.71 -65.8479 15.9259 -65.8479 56.8615 GPRESSURE: 957050 55.3133 19.3412 -172.367 -62.1265 -183.854 -112.327 99.8456 -244.431 88.0452 PRESSAVG: 957050 -99.8903 -100.498 125.105 -100.498 -146.815 -45.3177 125.105 -45.3177 -81.274 GPRESSAVG: 957050 -95.3999 -92.0739 115.189 -111.938 -149.724 -72.3943 128.349 -23.8826 -86.744 ENERGY: 957050 2916.8757 12536.0533 6478.2356 267.6515 -120867.0714 1551.9719 0.0000 0.0000 31740.4674 -65375.8159 309.0839 -65147.1605 -65166.0924 310.7703 -35.9139 -13.4985 459188.3634 -109.3266 -110.6227 PRESSURE: 957100 -120.437 -430.913 -192.954 -430.913 -34.1996 -104.218 -192.954 -104.218 -76.3414 GPRESSURE: 957100 -49.3549 -352.276 -99.8973 -401.724 -88.8639 -122.272 -105.937 55.2434 20.4785 PRESSAVG: 957100 77.2954 -0.436655 -1.94594 -0.436655 46.5074 8.17258 -1.94594 8.17258 94.4733 GPRESSAVG: 957100 84.1709 -2.64528 -3.47862 4.11147 40.8124 19.7557 -7.34489 -1.76433 91.0208 ENERGY: 957100 2887.1818 12456.4335 6570.8321 257.8019 -120918.5039 1427.6752 0.0000 0.0000 32027.3927 -65291.1868 311.8780 -65065.1970 -65069.4458 311.0735 -76.9926 -39.2468 459080.0513 72.7587 72.0014 PRESSURE: 957150 143.242 319.729 -91.4024 319.729 46.3143 -408.519 -91.4024 -408.519 21.5826 GPRESSURE: 957150 238.749 355.748 -51.0065 205.297 -14.1386 -346.33 -131.338 -307.766 43.8908 PRESSAVG: 957150 86.0842 -102.833 17.7985 -102.833 -169.33 -76.4355 17.7985 -76.4355 47.2788 GPRESSAVG: 957150 88.1074 -113.918 23.645 -94.0368 -172.886 -74.5717 27.6687 -75.249 42.6352 ENERGY: 957150 2961.3988 12444.4923 6576.6553 279.3057 -120916.6172 1500.9125 0.0000 0.0000 31784.7661 -65369.0864 309.5153 -65141.1439 -65152.8747 310.8649 70.3796 89.5003 458908.2573 -11.9891 -14.0479 PRESSURE: 957200 -82.8149 -34.4075 317.25 -34.4075 -46.0606 -4.3378 317.25 -4.3378 -98.1019 GPRESSURE: 957200 -105.012 46.3817 203.152 -96.3841 32.7452 -54.2809 174.419 38.4769 -33.6537 PRESSAVG: 957200 -50.2916 -92.8449 -169.167 -92.8449 -131.381 -128.297 -169.167 -128.297 54.9709 GPRESSAVG: 957200 -57.7516 -91.2447 -177.689 -90.7485 -126.298 -124.003 -162.799 -128.759 59.832 ENERGY: 957200 2894.6427 12560.7953 6505.2080 282.3710 -120755.1561 1319.2217 0.0000 0.0000 31702.4392 -65490.4783 308.7136 -65261.0207 -65279.5231 310.6103 -75.6591 -35.3069 459597.2866 -42.2338 -41.4059 PRESSURE: 957250 165.423 -325.391 85.2682 -325.391 -205.597 -259.239 85.2682 -259.239 323.391 GPRESSURE: 957250 245.159 -104.146 58.9774 -296.934 -124.149 -167.635 98.4585 -352.088 234.397 PRESSAVG: 957250 8.18045 -116.685 -47.4081 -116.685 -132.032 -62.1523 -47.4081 -62.1523 122.46 GPRESSAVG: 957250 7.18828 -117.89 -42.5355 -128.344 -128.736 -64.2248 -52.6768 -65.2231 119.481 ENERGY: 957250 2893.4008 12561.8415 6517.9600 255.6034 -121176.1102 1485.3960 0.0000 0.0000 31902.8384 -65559.0701 310.6651 -65339.2858 -65324.5837 310.1985 94.4058 118.4687 458722.7958 -0.4640 -0.6889 PRESSURE: 957300 48.2409 -423.64 75.652 -423.64 -200.762 -129.216 75.652 -129.216 -16.6954 GPRESSURE: 957300 72.7328 -348.308 120.991 -424.958 -196.377 -6.70489 60.7109 -155.382 22.6782 PRESSAVG: 957300 322.555 -168.624 23.7441 -168.624 96.9111 -0.406585 23.7441 -0.406585 20.5951 GPRESSAVG: 957300 324.99 -152.459 25.8053 -168.098 93.0141 10.1686 25.3783 9.60538 20.4751 ENERGY: 957300 2864.3903 12548.6713 6511.1770 268.7391 -120740.7714 1252.5068 0.0000 0.0000 31694.1844 -65601.1026 308.6332 -65373.7130 -65388.3180 310.8792 -56.4055 -33.6553 458658.8472 146.6872 146.1597 PRESSURE: 957350 -90.0385 -160.176 123.347 -160.176 -124.933 129.962 123.347 129.962 -263.017 GPRESSURE: 957350 -136.345 16.1191 20.5449 -256.212 -172.236 213.155 153.237 120.726 -90.5021 PRESSAVG: 957350 -149.687 -35.6887 -148.488 -35.6887 -129.536 -103.471 -148.488 -103.471 73.3594 GPRESSAVG: 957350 -154.701 -49.2487 -142.912 -42.2761 -125.258 -116.234 -147.112 -102.47 69.0479 ENERGY: 957350 2932.9157 12442.5613 6540.2209 262.4736 -121137.8814 1348.3442 0.0000 0.0000 32058.9674 -65552.3983 312.1854 -65329.9880 -65329.1215 310.0253 -159.3297 -133.0277 458473.8566 -68.6212 -70.3038 PRESSURE: 957400 -36.0231 -330.859 -188.383 -330.859 -1.89589 181.215 -188.383 181.215 -298.503 GPRESSURE: 957400 -47.9358 -261.962 -114.569 -318.36 -17.194 125.671 -180.596 112.881 -203.307 PRESSAVG: 957400 7.15582 -49.286 -90.1791 -49.286 -14.1828 -48.4766 -90.1791 -48.4766 76.6394 GPRESSAVG: 957400 7.01627 -57.4677 -95.0703 -41.3559 -17.0374 -42.9334 -90.428 -41.658 82.1106 ENERGY: 957400 2896.1430 12343.1418 6615.8164 262.9257 -120806.6289 1273.2156 0.0000 0.0000 31885.7933 -65529.5931 310.4991 -65309.5483 -65297.7375 310.2634 -112.1407 -89.4789 458894.8361 23.2042 24.0298 PRESSURE: 957450 -330.441 101.381 -241.204 101.381 162.459 194.733 -241.204 194.733 -76.5459 GPRESSURE: 957450 -231.797 -40.3122 -178.2 136.982 88.0485 287.409 -184.297 11.1801 -106.23 PRESSAVG: 957450 -139.441 -23.5448 -74.196 -23.5448 -80.5092 96.8018 -74.196 96.8018 -43.322 GPRESSAVG: 957450 -135.032 -16.142 -68.3745 -21.8044 -83.8055 90.7798 -70.9617 89.0725 -43.2195 ENERGY: 957450 2865.9553 12619.0525 6544.4154 278.4800 -120790.7598 1160.2441 0.0000 0.0000 31612.6838 -65709.9287 307.8396 -65486.7348 -65488.5854 308.9571 -81.5091 -83.3260 458252.8818 -87.7575 -87.3523 PRESSURE: 957500 58.6868 163.746 79.1439 163.746 59.0532 -136.003 79.1439 -136.003 -83.5189 GPRESSURE: 957500 5.89711 266.441 -87.8468 121.361 28.4145 -103.632 98.7838 66.414 24.8592 PRESSAVG: 957500 -66.8523 -17.0595 103.437 -17.0595 -37.6705 -37.6985 103.437 -37.6985 32.0562 GPRESSAVG: 957500 -65.0102 -17.9784 111.813 -16.0509 -35.1913 -33.987 100.401 -39.6563 28.6625 TIMING: 957500 CPU: 5931.34, 0.0288232/step Wall: 5931.34, 0.0288232/step, 0.356287 hours remaining, 81803 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 957500 2872.6113 12381.9506 6536.5794 270.7519 -120968.9688 1413.8435 0.0000 0.0000 31780.1170 -65713.1151 309.4700 -65489.4984 -65493.9731 308.8644 11.4070 19.7236 458435.6601 -24.1555 -23.8463 PRESSURE: 957550 -55.2342 170.163 -158.228 170.163 -440.782 34.3678 -158.228 34.3678 -470.603 GPRESSURE: 957550 -106.945 145.623 -167.28 423.578 -306.564 207.832 -241.866 36.0664 -417.728 PRESSAVG: 957550 31.011 34.1459 -118.308 34.1459 -189.766 -0.408979 -118.308 -0.408979 -18.7736 GPRESSAVG: 957550 22.902 36.8778 -118.052 40.6015 -180.474 6.00766 -124.636 8.73787 -18.2936 ENERGY: 957550 2878.5810 12368.8753 6599.3960 253.0148 -121051.8141 1411.8199 0.0000 0.0000 31744.9397 -65795.1874 309.1275 -65574.8085 -65570.6789 308.5162 -322.2063 -277.0789 458987.6653 -59.1761 -58.6217 PRESSURE: 957600 292.681 152.445 113.983 152.445 360.015 -73.4902 113.983 -73.4902 704.789 GPRESSURE: 957600 439.164 172.289 131.464 78.5376 235.159 -153.246 113.667 -143.909 729.515 PRESSAVG: 957600 163.342 -48.0677 -29.9898 -48.0677 -117.787 -92.2402 -29.9898 -92.2402 -13.287 GPRESSAVG: 957600 175.513 -53.91 -42.9356 -56.3717 -129.493 -90.1231 -15.2352 -100.114 -15.9598 ENERGY: 957600 2879.9987 12456.4478 6585.5633 249.5781 -121405.7257 1677.6853 0.0000 0.0000 31757.7639 -65798.6887 309.2524 -65577.4033 -65575.1557 309.0872 452.4952 467.9462 457739.6496 10.7560 10.0202 PRESSURE: 957650 133.358 -245.928 0.247053 -245.928 -136.479 -230.268 0.247053 -230.268 -194.362 GPRESSURE: 957650 168.331 -232.892 39.5059 -163.77 -71.7257 -95.8702 -85.1165 -237.72 -183.66 PRESSAVG: 957650 83.7711 112.997 -38.7533 112.997 -155.943 19.5076 -38.7533 19.5076 -6.22216 GPRESSAVG: 957650 78.8878 113.672 -30.3164 112.152 -152.794 23.1346 -46.6363 11.1038 -8.27183 ENERGY: 957650 2907.3769 12474.8799 6538.9108 245.6165 -121096.0824 1333.8387 0.0000 0.0000 31736.5186 -65858.9410 309.0455 -65639.3359 -65633.9421 309.2773 -65.8278 -29.0185 458218.4270 -26.1314 -27.3925 PRESSURE: 957700 2.59639 90.8433 141.98 90.8433 16.5311 -62.7658 141.98 -62.7658 235.449 GPRESSURE: 957700 42.6312 80.1561 28.1728 70.2962 95.8783 -158.502 186.235 12.6392 196.548 PRESSAVG: 957700 -115.396 -34.839 -37.3669 -34.839 -38.8978 -130.024 -37.3669 -130.024 -97.0433 GPRESSAVG: 957700 -113.172 -30.6513 -35.4842 -31.7025 -38.2202 -134.369 -43.1709 -118.547 -99.1439 ENERGY: 957700 2912.3747 12325.8322 6545.7468 270.5925 -120924.8786 1483.5734 0.0000 0.0000 31557.4276 -65829.3314 307.3015 -65606.7845 -65615.8025 309.3830 84.8590 111.6860 458412.0055 -83.7792 -83.5120 PRESSURE: 957750 -445.542 84.5304 168.823 84.5304 -342.037 119.601 168.823 119.601 -21.9478 GPRESSURE: 957750 -459.356 -1.79308 34.285 5.25116 -333.295 132.734 129.096 32.9197 59.8891 PRESSAVG: 957750 -173.036 5.78415 -130.508 5.78415 -141.702 -152.746 -130.508 -152.746 5.58776 GPRESSAVG: 957750 -174.16 -2.70081 -132.86 3.52552 -142.306 -155.804 -128.659 -151.636 12.1485 ENERGY: 957750 2936.3729 12326.3427 6554.6239 261.0689 -120975.3335 1288.2283 0.0000 0.0000 31781.0294 -65827.6674 309.4789 -65608.2916 -65603.9491 309.0645 -269.8423 -244.2539 457174.6633 -103.0502 -101.4392 PRESSURE: 957800 196.8 -365.14 3.53309 -365.14 190.528 -251.225 3.53309 -251.225 426.51 GPRESSURE: 957800 59.8868 -270.134 86.6509 -235.148 261.57 -325.813 14.8 -227.5 549.831 PRESSAVG: 957800 -218.138 70.1054 -94.7747 70.1054 -9.59967 -25.8447 -94.7747 -25.8447 -48.4661 GPRESSAVG: 957800 -220.831 68.2311 -99.2655 71.4046 -3.83782 -17.7793 -94.6639 -39.0056 -44.2622 ENERGY: 957800 2885.3281 12406.7376 6569.4366 267.5657 -120913.9791 1333.4613 0.0000 0.0000 31752.0408 -65699.4091 309.1966 -65477.0252 -65485.9490 309.1917 271.2791 290.4294 457362.2176 -92.0680 -89.6437 PRESSURE: 957850 -85.3513 -68.5466 -33.5944 -68.5466 -273.542 -144.298 -33.5944 -144.298 72.3283 GPRESSURE: 957850 -8.58497 -152.825 -106.705 -54.6848 -281.675 -149.335 186.332 -159.034 155.094 PRESSAVG: 957850 -67.1222 -35.7202 -154.675 -35.7202 26.7286 -137.439 -154.675 -137.439 39.2705 GPRESSAVG: 957850 -66.925 -33.0436 -152.001 -47.1908 28.2707 -139.407 -148.907 -132.513 44.3614 ENERGY: 957850 2927.8730 12368.5076 6579.8896 272.5015 -120823.8798 1241.2359 0.0000 0.0000 31801.0174 -65632.8548 309.6735 -65408.9815 -65419.8963 310.0441 -95.5218 -45.0555 457499.6776 -0.3744 1.9024 PRESSURE: 957900 -261.049 -113.761 -118.943 -113.761 -414.136 -270.71 -118.943 -270.71 -78.7714 GPRESSURE: 957900 -331.694 -12.8739 -8.53134 -88.5694 -314.157 -148.197 -286.537 -231.188 -48.9645 PRESSAVG: 957900 83.5523 -49.6433 -8.2503 -49.6433 52.4317 -50.214 -8.2503 -50.214 116.544 GPRESSAVG: 957900 86.5518 -46.181 -13.0591 -42.4127 50.3405 -57.7053 -13.3923 -41.2585 112.837 ENERGY: 957900 2895.9193 12388.1913 6591.0979 263.6077 -120823.9421 1206.3848 0.0000 0.0000 31812.3265 -65666.4147 309.7837 -65449.3440 -65433.9364 309.6810 -251.3187 -231.6051 458147.7182 84.1759 83.2432 PRESSURE: 957950 -390.44 106.618 -79.9491 106.618 -74.711 285.995 -79.9491 285.995 -128.338 GPRESSURE: 957950 -293.818 198.75 -38.7343 131.441 -148.98 257.857 -43.302 339.531 -99.0752 PRESSAVG: 957950 -243.886 34.7602 -53.4994 34.7602 -121.998 32.3243 -53.4994 32.3243 0.318457 GPRESSAVG: 957950 -247.466 39.5756 -46.7255 30.1646 -120.535 41.7811 -52.6287 38.1244 2.71714 ENERGY: 957950 2883.0930 12490.8736 6571.4125 259.9497 -120928.7955 1265.3541 0.0000 0.0000 31700.8230 -65757.2896 308.6979 -65534.5152 -65539.9683 309.4830 -197.8297 -180.6246 458827.8144 -121.8552 -121.7612 PRESSURE: 958000 211.066 -256.228 76.6122 -256.228 133.592 54.9243 76.6122 54.9243 -177.461 GPRESSURE: 958000 185.469 -121.169 6.6371 -299.95 170.21 -151.616 92.0682 -25.2015 -112.496 PRESSAVG: 958000 -58.2397 19.8835 -51.6153 19.8835 131.165 -54.5559 -51.6153 -54.5559 -13.2863 GPRESSAVG: 958000 -59.7089 22.0858 -49.3349 14.5869 127.007 -50.9643 -40.1805 -62.6282 -2.53767 TIMING: 958000 CPU: 5945.83, 0.0289748/step Wall: 5945.83, 0.0289748/step, 0.354137 hours remaining, 81926 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 958000 2868.0816 12387.3771 6558.6392 268.6991 -121246.0978 1638.5219 0.0000 0.0000 31741.3158 -65783.4631 309.0922 -65567.5725 -65551.2680 309.0377 55.7325 81.0607 459464.5103 19.8796 21.5868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 958000 WRITING COORDINATES TO DCD FILE AT STEP 958000 WRITING COORDINATES TO RESTART FILE AT STEP 958000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 958000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 958050 16.1132 -35.8475 248.869 -35.8475 -8.18279 -91.8986 248.869 -91.8986 429.063 GPRESSURE: 958050 103.375 14.7061 158.632 57.4035 45.4126 -78.0419 292.006 -155.944 407.378 PRESSAVG: 958050 -94.9971 -158.529 81.8708 -158.529 -171.469 -59.686 81.8708 -59.686 8.95268 GPRESSAVG: 958050 -93.3181 -164.2 87.265 -145.866 -166.567 -69.3298 77.7833 -47.3159 2.01139 ENERGY: 958050 2824.8212 12449.9230 6596.4763 234.5418 -121103.5733 1513.3222 0.0000 0.0000 31557.4321 -65927.0567 307.3016 -65705.1381 -65710.7676 307.5833 145.6645 185.3884 459045.9109 -85.8378 -85.9580 PRESSURE: 958100 94.2564 71.1293 152.739 71.1293 311.546 -310.321 152.739 -310.321 -250.493 GPRESSURE: 958100 206.674 56.1993 193.876 -79.558 266.269 -300.286 -23.4532 -216.803 -184.107 PRESSAVG: 958100 -138.15 26.0355 84.789 26.0355 81.723 -74.6124 84.789 -74.6124 -47.9168 GPRESSAVG: 958100 -135.755 26.5264 91.9942 20.1976 83.1809 -60.7998 75.3174 -88.3111 -44.8706 ENERGY: 958100 2909.3912 12400.8476 6537.7762 258.5495 -121333.1982 1538.9453 0.0000 0.0000 31804.3613 -65883.3270 309.7061 -65663.9719 -65666.1310 308.2375 51.7698 96.2786 458264.4160 -34.7813 -32.4816 PRESSURE: 958150 467.088 27.9302 298.55 27.9302 -203.157 85.0698 298.55 85.0698 184.927 GPRESSURE: 958150 370.679 -92.7622 395.322 16.7283 4.12188 -13.2788 150.536 160.525 146.564 PRESSAVG: 958150 -11.7585 -57.8157 133.235 -57.8157 -75.0189 -19.2333 133.235 -19.2333 -57.984 GPRESSAVG: 958150 -12.1054 -69.3636 129.525 -62.2187 -72.4559 -27.4871 141.515 -9.62683 -62.6464 ENERGY: 958150 2865.9130 12460.8295 6567.6103 248.5489 -121080.1541 1400.8551 0.0000 0.0000 31721.5742 -65814.8232 308.8999 -65596.2109 -65593.9441 308.5682 149.6192 173.7882 457934.6997 -48.2538 -49.0692 PRESSURE: 958200 -20.0174 101.386 -171.09 101.386 533.472 200.821 -171.09 200.821 -13.5662 GPRESSURE: 958200 24.3919 220.451 -223.706 25.492 492.203 44.5654 -138.1 197.41 63.2899 PRESSAVG: 958200 76.4003 2.03753 32.766 2.03753 77.0431 -24.6621 32.766 -24.6621 -57.6363 GPRESSAVG: 958200 79.0052 10.7583 36.5035 4.57698 72.9905 -27.8318 21.3382 -27.9979 -55.0242 ENERGY: 958200 2833.2313 12466.5170 6556.6160 265.4184 -121010.0859 1456.6986 0.0000 0.0000 31576.0620 -65855.5426 307.4830 -65632.9620 -65646.1921 309.1358 166.6294 193.2950 457424.2076 31.9357 32.3239 PRESSURE: 958250 152.42 -284.51 -219.128 -284.51 480.797 -285.199 -219.128 -285.199 177.772 GPRESSURE: 958250 231.5 -304.117 -129.574 -160.176 482.098 -214.377 -319.16 -142.765 181.061 PRESSAVG: 958250 124.55 8.07929 60.4418 8.07929 -49.0532 59.0317 60.4418 59.0317 45.5137 GPRESSAVG: 958250 121.944 8.97828 61.8376 6.39713 -49.6014 70.8614 65.838 57.761 48.3933 ENERGY: 958250 2846.1682 12527.2784 6589.4293 240.1860 -121265.4041 1594.7667 0.0000 0.0000 31721.8358 -65745.7397 308.9025 -65524.8961 -65530.0556 309.3496 270.3298 298.2195 457341.4753 40.3368 40.2454 PRESSURE: 958300 418.242 30.1966 -287.192 30.1966 364.813 265.768 -287.192 265.768 560.704 GPRESSURE: 958300 423.71 47.0901 -270.077 89.5532 435.474 153.18 -314.124 177.432 563.297 PRESSAVG: 958300 191.778 -7.25789 15.7017 -7.25789 165.908 -96.334 15.7017 -96.334 29.1348 GPRESSAVG: 958300 192.175 -10.24 7.50576 3.65803 157.796 -98.6866 26.7426 -86.566 31.4612 ENERGY: 958300 2892.4984 12333.1181 6514.6780 267.0896 -121169.1033 1528.0602 0.0000 0.0000 31965.8573 -65667.8017 311.2787 -65446.3235 -65450.6009 309.6682 447.9198 474.1603 457196.8218 128.9404 127.1440 PRESSURE: 958350 206.722 148.454 -151.166 148.454 -49.5632 183.766 -151.166 183.766 176.239 GPRESSURE: 958350 71.0671 124.014 -110.141 56.6 104.738 163.828 -201.154 162.859 157.749 PRESSAVG: 958350 177.394 42.3028 48.2074 42.3028 -76.5521 -49.3715 48.2074 -49.3715 38.8704 GPRESSAVG: 958350 172.359 37.8849 47.7574 26.7876 -61.5037 -48.4625 37.0637 -57.8546 29.107 ENERGY: 958350 2863.9360 12428.0115 6614.1594 273.6111 -121105.9441 1448.9798 0.0000 0.0000 31834.6382 -65642.6081 310.0009 -65420.0428 -65426.9003 310.6050 111.1325 111.1845 457455.9880 46.5706 46.6541 PRESSURE: 958400 -35.2593 -38.1591 127.794 -38.1591 -37.6819 -50.8911 127.794 -50.8911 -237.608 GPRESSURE: 958400 17.9649 48.1978 241.502 83.741 13.9696 64.4504 153.827 174.723 -238.401 PRESSAVG: 958400 -34.9292 38.0339 -51.017 38.0339 -111.298 62.2533 -51.017 62.2533 -28.1145 GPRESSAVG: 958400 -30.1038 30.5756 -44.8302 59.9093 -122.005 62.6467 -50.2609 71.6767 -24.9884 ENERGY: 958400 2855.7183 12437.3448 6479.8440 266.0276 -120659.1488 1111.4280 0.0000 0.0000 31912.8431 -65595.9430 310.7625 -65376.2642 -65376.1061 310.5541 -103.5163 -68.8223 457533.9324 -58.1139 -59.0324 PRESSURE: 958450 114.008 -82.6701 17.5095 -82.6701 -376.37 -118.728 17.5095 -118.728 -311.358 GPRESSURE: 958450 42.7052 -120.372 17.0191 0.675025 -287.495 -91.6383 -101.448 -112.914 -256.265 PRESSAVG: 958450 83.0188 -87.659 -4.88171 -87.659 249.37 -91.257 -4.88171 -91.257 -67.8563 GPRESSAVG: 958450 81.6545 -93.78 -3.72642 -96.2888 248.822 -86.1941 -7.40289 -94.8484 -67.2668 ENERGY: 958450 2886.8505 12508.2937 6570.2012 258.4933 -120909.8192 1328.1085 0.0000 0.0000 31667.7228 -65690.1490 308.3755 -65464.4745 -65484.3040 310.4144 -191.2401 -167.0184 457366.9462 88.1775 87.7365 PRESSURE: 958500 205.77 -114.539 -79.5461 -114.539 -570.637 133.655 -79.5461 133.655 -302.345 GPRESSURE: 958500 80.7148 -191.394 -43.0018 -122.33 -519.416 92.4368 -167.922 25.203 -175.032 PRESSAVG: 958500 -33.9215 62.9496 67.0055 62.9496 -145.755 -46.3357 67.0055 -46.3357 -7.29177 GPRESSAVG: 958500 -36.88 65.4131 66.37 72.046 -144.119 -49.4586 68.4278 -44.257 -3.27604 TIMING: 958500 CPU: 5960.35, 0.0290445/step Wall: 5960.35, 0.0290445/step, 0.350955 hours remaining, 81795 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 958500 2911.1577 12508.7501 6574.3336 261.2867 -120875.2233 1212.1961 0.0000 0.0000 31765.4562 -65642.0429 309.3273 -65425.1110 -65413.0707 309.2879 -222.4039 -204.5775 457178.5871 -62.3227 -61.4252 PRESSURE: 958550 94.2347 182.721 -78.9841 182.721 -54.4222 -84.0605 -78.9841 -84.0605 418.188 GPRESSURE: 958550 182.402 182.369 -136.485 40.009 -129.57 -142.359 -158.083 -64.8711 467.733 PRESSAVG: 958550 -65.079 3.17864 -11.3705 3.17864 4.90468 -107.506 -11.3705 -107.506 -5.52262 GPRESSAVG: 958550 -66.8543 6.70004 -9.655 3.7924 10.2261 -118.194 -8.38168 -105.536 -5.62536 ENERGY: 958550 2883.5801 12380.0199 6509.7071 270.8989 -121068.9998 1301.8603 0.0000 0.0000 32014.3097 -65708.6239 311.7506 -65485.8755 -65491.8669 309.6570 152.6668 173.5215 457210.9276 -21.8990 -20.7512 PRESSURE: 958600 -47.7965 232.142 60.4416 232.142 -440.867 -219.352 60.4416 -219.352 317.043 GPRESSURE: 958600 56.1348 234.428 158.702 305.099 -445.528 -185.546 81.3305 -185.284 288.427 PRESSAVG: 958600 68.1789 15.1976 50.1304 15.1976 -117.075 -38.8605 50.1304 -38.8605 -1.93901 GPRESSAVG: 958600 75.2729 22.0185 38.0355 16.2942 -120.31 -20.8833 63.5883 -33.811 -3.67205 ENERGY: 958600 2883.9791 12423.8873 6560.5017 263.2191 -120916.1101 1326.4375 0.0000 0.0000 31756.1910 -65701.8944 309.2370 -65480.0506 -65483.0432 310.5229 -57.2069 -33.6554 457753.9823 -16.9449 -16.2364 PRESSURE: 958650 304.081 -319 106.281 -319 345.069 67.3455 106.281 67.3455 -87.2112 GPRESSURE: 958650 227.791 -287.187 23.2195 -217.193 250.316 21.1684 32.2116 62.4863 133.392 PRESSAVG: 958650 92.4643 39.2459 87.2386 39.2459 -0.185145 -11.1786 87.2386 -11.1786 -18.38 GPRESSAVG: 958650 88.7115 26.9215 98.2577 33.8025 1.07414 -21.3597 81.3135 -19.121 -20.3745 ENERGY: 958650 2905.4924 12244.1415 6526.5267 274.2203 -120873.3466 1328.1528 0.0000 0.0000 31924.6325 -65670.1805 310.8773 -65447.2960 -65456.2486 309.2701 187.3130 203.8330 457923.6533 24.6331 23.1370 PRESSURE: 958700 301.573 273.804 -87.731 273.804 -384.92 -10.8681 -87.731 -10.8681 -13.2052 GPRESSURE: 958700 195.108 340.86 -156.187 384.577 -320.743 33.7419 -101.795 32.6881 114.701 PRESSAVG: 958700 -77.2255 79.1727 95.5526 79.1727 -56.2693 -27.0103 95.5526 -27.0103 40.6866 GPRESSAVG: 958700 -80.485 88.2731 95.4702 87.9871 -56.8019 -21.6124 89.2848 -24.5271 41.9828 ENERGY: 958700 2865.5538 12332.7419 6528.0699 263.1545 -120626.4845 1147.6798 0.0000 0.0000 31785.9973 -65703.2873 309.5273 -65484.2714 -65477.6669 309.0536 -32.1842 -3.6449 458588.4641 -30.9361 -31.7680 PRESSURE: 958750 -266.123 -66.333 -139.292 -66.333 -249.359 -49.1927 -139.292 -49.1927 11.0872 GPRESSURE: 958750 -118.375 -48.0849 -69.2179 -154.185 -269.646 -43.6271 -156.396 -119.424 -96.2768 PRESSAVG: 958750 -16.0882 -61.8906 -16.0309 -61.8906 -162.623 -45.2317 -16.0309 -45.2317 -6.11623 GPRESSAVG: 958750 -15.4473 -61.6983 -6.30334 -75.3418 -157.905 -45.3952 -29.8645 -53.9938 -14.6572 ENERGY: 958750 2907.6918 12524.6613 6543.6566 260.6964 -120811.0094 1208.6533 0.0000 0.0000 31933.2127 -65432.4374 310.9608 -65210.2522 -65215.4845 309.6907 -168.1313 -161.4324 458841.2200 -61.6093 -62.6697 PRESSURE: 958800 -296.924 -122.301 176.583 -122.301 258.895 -176.727 176.583 -176.727 -424.753 GPRESSURE: 958800 -243.765 69.3249 136.253 -165.373 291.647 -187.662 183.846 -241.927 -413.389 PRESSAVG: 958800 -91.0702 15.7443 55.8944 15.7443 -82.2006 8.64156 55.8944 8.64156 112.636 GPRESSAVG: 958800 -91.9094 18.3692 41.1685 25.3583 -86.0537 9.30282 71.1768 0.371586 123.172 ENERGY: 958800 2852.0905 12304.9715 6548.0469 250.3919 -120508.5225 1180.7182 0.0000 0.0000 31947.5524 -65424.7512 311.1005 -65204.0507 -65200.6270 311.8282 -154.2603 -121.8355 459033.8658 -20.2117 -18.2638 PRESSURE: 958850 195.022 -24.2193 -151.957 -24.2193 13.0962 -43.1714 -151.957 -43.1714 20.4101 GPRESSURE: 958850 214.477 -53.3354 -186.154 -54.0866 30.461 40.4962 -27.8593 67.6355 80.179 PRESSAVG: 958850 -120.125 67.446 0.525738 67.446 -136.67 26.0535 0.525738 26.0535 -35.1452 GPRESSAVG: 958850 -121.082 66.8525 2.15937 64.2483 -139.663 37.5292 -2.47147 40.4546 -27.8455 ENERGY: 958850 2916.0240 12478.2028 6554.3427 256.0205 -120912.5747 1438.1501 0.0000 0.0000 32006.7224 -65263.1122 311.6767 -65039.7124 -65047.7307 311.5695 76.1760 108.3724 459319.5802 -97.3133 -96.1966 PRESSURE: 958900 119.16 72.1901 410.334 72.1901 -11.8163 174.912 410.334 174.912 305.746 GPRESSURE: 958900 202.242 73.7466 332.764 25.8888 79.1643 27.2365 243.232 227.824 251.743 PRESSAVG: 958900 20.7638 -61.4262 -52.4106 -61.4262 7.52565 15.9033 -52.4106 15.9033 -17.7597 GPRESSAVG: 958900 26.2541 -60.4245 -53.5635 -57.781 13.5237 2.11077 -63.1114 11.7281 -25.5797 ENERGY: 958900 2959.0030 12364.6571 6599.2198 272.7252 -120897.0564 1456.4386 0.0000 0.0000 31843.1337 -65401.8790 310.0837 -65182.8660 -65168.2287 311.3068 137.6967 177.7166 459019.4971 3.5099 4.7327 PRESSURE: 958950 238.803 84.3206 80.0974 84.3206 334.95 -22.8242 80.0974 -22.8242 168.842 GPRESSURE: 958950 302.947 22.4717 -27.063 165.981 306.957 -25.9012 127.152 41.4187 195.359 PRESSAVG: 958950 82.7416 -7.44322 -16.4466 -7.44322 103.12 -12.4491 -16.4466 -12.4491 20.6671 GPRESSAVG: 958950 85.2321 -21.6421 -13.4154 -4.83072 96.9009 -12.9381 -22.4429 -17.4701 24.959 ENERGY: 958950 2856.6770 12404.6892 6544.3533 266.1611 -120833.4208 1489.6564 0.0000 0.0000 31946.7637 -65325.1202 311.0928 -65102.0320 -65105.6389 310.9965 247.5317 268.4213 458355.5691 68.8428 69.0306 PRESSURE: 959000 -11.6847 374.58 102.792 374.58 115.849 -142.417 102.792 -142.417 -488.752 GPRESSURE: 959000 -13.7547 247.918 63.6216 209.443 79.6533 -142.339 118.061 -291.145 -361.042 PRESSAVG: 959000 247.767 11.7558 -120.103 11.7558 70.1 -123.747 -120.103 -123.747 -18.8924 GPRESSAVG: 959000 246.49 15.0829 -112.295 14.0481 67.1122 -130.86 -114.537 -110.184 -18.0456 TIMING: 959000 CPU: 5974.8, 0.0289018/step Wall: 5974.8, 0.0289018/step, 0.345216 hours remaining, 81927 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 959000 2885.0495 12441.0874 6543.7619 270.6556 -120768.8968 1350.3821 0.0000 0.0000 31853.4898 -65424.4706 310.1845 -65200.9169 -65206.7125 310.9136 -128.1960 -98.3813 458741.7330 99.6583 98.5188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 959000 WRITING COORDINATES TO DCD FILE AT STEP 959000 WRITING COORDINATES TO RESTART FILE AT STEP 959000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 959000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 959050 -111.339 -67.079 139.122 -67.079 -342.018 -377.027 139.122 -377.027 53.9335 GPRESSURE: 959050 -87.4029 64.3044 127.122 -62.6507 -336.431 -280.867 116.793 -312.557 129.002 PRESSAVG: 959050 200.58 -17.5883 46.7795 -17.5883 9.55303 -5.46256 46.7795 -5.46256 36.508 GPRESSAVG: 959050 199.482 -17.9717 36.4432 -26.4193 14.4221 8.64256 49.3824 -11.0775 31.1371 ENERGY: 959050 2953.1164 12517.3179 6571.4882 248.2253 -120784.8465 1406.4260 0.0000 0.0000 31788.0293 -65300.2434 309.5471 -65081.3376 -65071.8584 310.9548 -133.1412 -98.2772 458500.9769 82.2138 81.6805 PRESSURE: 959100 159.437 118.548 45.0308 118.548 -348.874 123.494 45.0308 123.494 -182.265 GPRESSURE: 959100 242.562 93.5897 9.03593 252.428 -408.801 32.1635 -58.0705 79.5675 -125.176 PRESSAVG: 959100 93.6221 28.8864 -68.544 28.8864 -95.1422 19.5715 -68.544 19.5715 48.9015 GPRESSAVG: 959100 92.252 23.4063 -60.04 35.3788 -99.6622 12.8537 -68.2617 14.2368 52.84 ENERGY: 959100 2920.8439 12438.0839 6549.1345 263.4665 -120651.5403 1336.4772 0.0000 0.0000 31806.4579 -65337.0763 309.7265 -65115.4130 -65114.7887 310.9913 -123.9006 -97.1383 459211.7537 15.7938 15.1432 PRESSURE: 959150 -524.134 388.303 128.343 388.303 41.4299 80.3179 128.343 80.3179 -474.886 GPRESSURE: 959150 -428.886 272.817 151.541 318.891 16.9467 -23.3288 21.0121 97.7888 -460.821 PRESSAVG: 959150 134.428 59.1682 14.8642 59.1682 -51.3582 204.437 14.8642 204.437 8.3225 GPRESSAVG: 959150 140.753 62.4988 14.301 51.6674 -54.5574 200.686 10.4994 208.072 8.24817 ENERGY: 959150 2953.5545 12402.9621 6544.6710 252.5517 -120715.1996 1277.0484 0.0000 0.0000 32013.9217 -65270.4903 311.7468 -65048.3055 -65050.2572 310.5989 -319.1968 -290.9201 459295.1769 30.4641 31.4813 PRESSURE: 959200 165.113 120.342 -67.0549 120.342 -139.315 54.0751 -67.0549 54.0751 -98.7567 GPRESSURE: 959200 65.0598 177.708 -100.493 76.4566 -24.1526 196.429 -36.2885 129.383 -58.0228 PRESSAVG: 959200 -82.728 43.6362 55.8387 43.6362 -199.669 -14.9692 55.8387 -14.9692 -41.7022 GPRESSAVG: 959200 -83.2225 38.3626 50.5894 45.5931 -195.156 -7.49805 57.1867 -14.4162 -46.7927 ENERGY: 959200 2917.3186 12531.4921 6557.6664 269.0467 -120761.5591 1241.9192 0.0000 0.0000 31886.1158 -65358.0003 310.5022 -65134.5440 -65139.0795 311.3067 -24.3195 -5.7052 458646.6899 -108.0330 -108.3905 PRESSURE: 959250 -263.72 55.5251 322.128 55.5251 -434.122 77.443 322.128 77.443 -480.249 GPRESSURE: 959250 -277.825 59.638 342.584 -30.1958 -374.856 169.84 319.234 22.3351 -432.475 PRESSAVG: 959250 70.7934 -32.6081 47.9128 -32.6081 -105.441 75.0409 47.9128 75.0409 -61.9377 GPRESSAVG: 959250 53.6537 -30.0662 46.0704 -34.9456 -96.1413 76.0182 61.4243 79.5706 -55.0374 ENERGY: 959250 2939.0033 12428.4937 6545.5104 269.4631 -120546.7058 1011.7030 0.0000 0.0000 31885.6471 -65466.8852 310.4977 -65247.4768 -65237.1810 310.5692 -392.6972 -361.7187 459828.9496 -32.1953 -32.5083 PRESSURE: 959300 -216.644 140.903 -104.424 140.903 -54.0682 -400.824 -104.424 -400.824 -182.223 GPRESSURE: 959300 -4.51705 91.5892 -54.9245 199.238 -160.105 -515.756 -158.954 -240.672 -164.586 PRESSAVG: 959300 4.77389 -132.986 16.4998 -132.986 -29.0147 -18.3959 16.4998 -18.3959 78.2351 GPRESSAVG: 959300 16.6626 -119.914 23.4249 -137.353 -38.3264 -21.7103 9.83491 -15.7635 71.3782 ENERGY: 959300 2851.9060 12414.2930 6558.8005 261.0873 -120706.6549 1325.0588 0.0000 0.0000 31929.3585 -65366.1509 310.9233 -65139.3778 -65160.3819 310.5559 -150.9781 -109.7359 459576.5222 17.9981 16.5715 PRESSURE: 959350 -197.544 -140.005 110.302 -140.005 -119.139 64.6743 110.302 64.6743 -220.322 GPRESSURE: 959350 -188.347 -243.311 139.359 21.6345 -49.364 93.7446 72.1128 19.5496 -241.029 PRESSAVG: 959350 -128.189 -22.9513 -46.365 -22.9513 -290.538 26.3031 -46.365 26.3031 -11.7141 GPRESSAVG: 959350 -127.108 -21.8363 -40.8156 -22.8815 -296.13 18.2625 -45.9391 17.6056 -9.26779 ENERGY: 959350 2823.1015 12612.9369 6593.3843 249.5728 -120587.9791 1172.4814 0.0000 0.0000 31823.0222 -65313.4799 309.8878 -65092.5718 -65093.3197 310.5960 -179.0014 -159.5802 460438.5487 -143.4806 -144.1688 PRESSURE: 959400 74.239 208.084 -90.755 208.084 33.5251 40.7967 -90.755 40.7967 -210.148 GPRESSURE: 959400 119.674 216.668 -114.628 97.9446 8.11787 83.4056 -78.8251 -7.98373 -186.608 PRESSAVG: 959400 -19.4243 -88.6547 -7.65519 -88.6547 -130.849 0.802991 -7.65519 0.802991 -119.141 GPRESSAVG: 959400 -26.0711 -93.5895 -4.89427 -85.2853 -120.012 5.54057 -3.99978 8.30706 -121.001 ENERGY: 959400 2940.7807 12277.0407 6552.0133 257.2894 -120865.1735 1650.1854 0.0000 0.0000 31766.9912 -65420.8729 309.3422 -65201.1740 -65194.3087 311.0364 -34.1279 -19.6054 460586.9943 -89.8047 -89.0282 PRESSURE: 959450 226.639 -142.01 -105.496 -142.01 10.1692 -12.1041 -105.496 -12.1041 49.4195 GPRESSURE: 959450 282.353 -133.996 -215.059 -154.576 -18.0791 78.7637 128.833 -209.462 158.165 PRESSAVG: 959450 268.291 -107.612 -142.101 -107.612 -51.7959 137.787 -142.101 137.787 41.6027 GPRESSAVG: 959450 276.236 -104.818 -151.998 -114.101 -58.6714 133.55 -140.753 130.843 43.6656 ENERGY: 959450 2898.5343 12433.3635 6538.2387 248.4148 -120664.6919 1441.7020 0.0000 0.0000 31685.7289 -65418.7097 308.5509 -65195.3201 -65204.0750 309.1612 95.4091 140.8129 460031.1749 86.0328 87.0769 PRESSURE: 959500 -210.225 -28.627 55.1986 -28.627 -234.73 242.972 55.1986 242.972 266.321 GPRESSURE: 959500 -250.566 -118.979 87.1966 25.0468 -63.1637 261.411 23.0572 181.335 235.593 PRESSAVG: 959500 72.0175 -77.1881 76.3971 -77.1881 -51.4359 84.2923 76.3971 84.2923 -4.80285 GPRESSAVG: 959500 64.9607 -82.5246 87.0639 -80.5856 -51.4199 90.72 67.4147 84.9003 -3.15186 TIMING: 959500 CPU: 5989.19, 0.0287713/step Wall: 5989.19, 0.0287713/step, 0.339661 hours remaining, 81802 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 959500 2793.9619 12389.5454 6593.7356 258.8220 -120899.3149 1435.3188 0.0000 0.0000 31880.5949 -65547.3364 310.4485 -65328.7545 -65321.0739 309.3978 -59.5447 -26.0456 459421.2042 5.2596 3.4630 PRESSURE: 959550 -303.357 -39.5065 31.0016 -39.5065 179.948 472.031 31.0016 472.031 198.707 GPRESSURE: 959550 -419.924 -108.899 68.1041 -31.0968 239.707 357.969 -51.9379 542.072 289.318 PRESSAVG: 959550 -80.663 -91.7042 -4.88902 -91.7042 -152.191 66.2162 -4.88902 66.2162 -6.92272 GPRESSAVG: 959550 -83.3873 -85.4146 -6.41961 -80.7384 -148.979 57.8234 0.228575 67.0061 -3.66395 ENERGY: 959550 2812.4626 12433.1610 6585.9539 257.7857 -120715.2519 1280.5686 0.0000 0.0000 31788.0383 -65557.2818 309.5472 -65333.1998 -65351.0017 310.4394 25.0995 36.3673 459780.1572 -79.9255 -78.6768 PRESSURE: 959600 -28.1491 -91.8257 -47.3694 -91.8257 -95.1729 -50.8769 -47.3694 -50.8769 -692.267 GPRESSURE: 959600 120.489 -16.6048 149.725 -328.077 -197.733 -48.5364 -72.0308 166.198 -672.06 PRESSAVG: 959600 -44.3315 -93.4083 -110.305 -93.4083 -277.503 95.0545 -110.305 95.0545 -42.4251 GPRESSAVG: 959600 -38.0828 -84.5357 -109.525 -96.4346 -284.064 105.438 -111.124 93.9756 -40.1314 ENERGY: 959600 2923.1459 12314.1564 6585.7678 248.4861 -120623.6101 1243.4157 0.0000 0.0000 31791.0511 -65517.5871 309.5765 -65296.1261 -65302.8281 310.0115 -271.8629 -249.7681 460802.8790 -121.4198 -120.7593 PRESSURE: 959650 -184.835 142.587 68.5028 142.587 -241.289 56.0239 68.5028 56.0239 525.938 GPRESSURE: 959650 -172.516 118.752 0.0351809 -59.0055 -301.915 33.8314 20.8115 11.9835 630.355 PRESSAVG: 959650 46.421 -39.8242 17.0335 -39.8242 -129.886 47.2857 17.0335 47.2857 -103.22 GPRESSAVG: 959650 49.1567 -56.4437 18.1213 -54.3951 -136.206 40.754 20.9172 49.3913 -101.547 ENERGY: 959650 2804.0285 12487.9918 6555.8948 253.3745 -120825.5192 1381.0149 0.0000 0.0000 31925.3984 -65417.8163 310.8848 -65202.4061 -65188.3820 310.0370 33.2714 51.9745 459819.8571 -62.2285 -62.8655 PRESSURE: 959700 -98.9779 -88.9567 186.77 -88.9567 -569.198 -91.9748 186.77 -91.9748 50.2089 GPRESSURE: 959700 -135.856 142.802 208.82 -46.4765 -539.311 59.4759 359.388 -87.5465 115.684 PRESSAVG: 959700 -134.14 -32.9066 -13.31 -32.9066 -379.657 -173.224 -13.31 -173.224 99.1834 GPRESSAVG: 959700 -133.6 -29.8615 -8.28622 -30.3536 -380.203 -177.129 -25.0376 -164.698 101.608 ENERGY: 959700 2931.2394 12393.6507 6635.8943 285.5104 -120686.5151 1283.3703 0.0000 0.0000 31906.0478 -65250.8021 310.6963 -65025.9563 -65045.4796 310.9525 -205.9891 -186.4945 460810.5283 -138.2045 -137.3986 PRESSURE: 959750 -7.14155 192.148 -115.115 192.148 -349.312 -311.404 -115.115 -311.404 -7.00971 GPRESSURE: 959750 129.422 116.687 -96.3689 290.557 -379.801 -422.512 -57.6922 -252.883 -28.8704 PRESSAVG: 959750 77.2579 -10.122 17.2895 -10.122 -162.124 25.4866 17.2895 25.4866 23.8169 GPRESSAVG: 959750 74.5844 -14.1992 5.8045 2.10916 -158.439 30.9071 27.5022 18.4692 20.1857 ENERGY: 959750 2899.4716 12423.7076 6627.7933 265.5612 -120497.7797 1082.5923 0.0000 0.0000 31869.7547 -65328.8990 310.3429 -65108.5318 -65106.2416 310.2655 -121.1544 -93.0833 460418.4085 -20.3498 -21.2231 PRESSURE: 959800 -520.103 142.979 79.2783 142.979 -827.238 -156.885 79.2783 -156.885 -49.8767 GPRESSURE: 959800 -571.247 238.572 213.167 216.528 -781.341 -183.541 32.0386 -117.475 -3.68059 PRESSAVG: 959800 -343.791 -5.53075 -58.7358 -5.53075 -380.893 -106.313 -58.7358 -106.313 -59.412 GPRESSAVG: 959800 -344.372 1.24671 -49.2673 -10.3823 -379.016 -106.997 -61.5905 -112.453 -59.325 ENERGY: 959800 2913.7220 12228.1843 6622.3890 271.6063 -120611.9266 1176.7736 0.0000 0.0000 31893.5882 -65505.6632 310.5750 -65287.3257 -65273.5570 309.4999 -465.7393 -452.0894 460548.5396 -261.3652 -260.9043 PRESSURE: 959850 -361.504 -17.5293 -144.041 -17.5293 -441.57 17.1703 -144.041 17.1703 -122.006 GPRESSURE: 959850 -392.013 -134.715 -136.059 35.4709 -369.097 -1.08214 -95.7488 -56.8838 -128.392 PRESSAVG: 959850 -81.491 15.017 -12.7284 15.017 -209.473 -20.1902 -12.7284 -20.1902 -32.4424 GPRESSAVG: 959850 -90.9744 20.3699 -11.6528 10.9368 -206.887 -24.3943 -0.519828 -21.1033 -23.7866 ENERGY: 959850 2887.1317 12349.7046 6543.0223 264.5541 -120773.6239 1261.6026 0.0000 0.0000 32085.1686 -65382.4399 312.4406 -65165.2030 -65151.3130 309.1580 -308.3603 -296.5004 459776.2586 -107.8022 -107.2160 PRESSURE: 959900 192.25 65.4519 206.504 65.4519 -322.538 -103.775 206.504 -103.775 -225.521 GPRESSURE: 959900 227.09 -42.8293 95.5757 105.5 -345.137 -171.047 -37.2554 116.678 -135.105 PRESSAVG: 959900 98.5147 -3.25234 -8.06531 -3.25234 -162.574 4.35403 -8.06531 4.35403 -7.38009 GPRESSAVG: 959900 109.234 -9.06368 -18.1986 -5.10866 -160.987 9.87225 -11.0843 8.79085 -18.851 ENERGY: 959900 2807.5153 12467.2947 6592.8277 248.5789 -120585.7996 1153.9450 0.0000 0.0000 31996.9589 -65318.6792 311.5816 -65093.2325 -65109.6931 311.2417 -118.6028 -84.3842 459377.6971 -23.8130 -23.5346 PRESSURE: 959950 -145.796 -123.615 -323.803 -123.615 -94.5323 110.928 -323.803 110.928 80.9565 GPRESSURE: 959950 -18.1476 -117.685 -121.033 -143.916 -194.976 -21.2868 -154.13 183.803 101.498 PRESSAVG: 959950 67.7313 14.4247 -16.5142 14.4247 -241.755 21.9365 -16.5142 21.9365 9.44291 GPRESSAVG: 959950 63.1996 28.5974 -9.98003 17.305 -240.659 22.2715 -24.8645 31.9372 15.9213 ENERGY: 959950 2850.3087 12366.8476 6609.3264 250.3199 -120353.9897 1054.0876 0.0000 0.0000 31896.6013 -65326.4983 310.6043 -65104.9192 -65106.3681 310.8515 -53.1240 -37.2086 459001.6428 -54.8602 -53.8459 WRITING COORDINATES TO DCD FILE AT STEP 960000 WRITING COORDINATES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 960000 -3.62559 -41.1292 -308.444 -41.1292 -165.393 -24.1412 -308.444 -24.1412 -205.054 GPRESSURE: 960000 -58.2119 -166.219 -367.318 -51.5509 -8.35258 -172.681 -366.267 -60.557 -265.264 PRESSAVG: 960000 24.1956 -58.5477 -63.4634 -58.5477 21.6062 26.8847 -63.4634 26.8847 87.6079 GPRESSAVG: 960000 25.4829 -61.8921 -70.8454 -61.9867 23.3198 24.0464 -65.1053 21.0668 72.4857 TIMING: 960000 CPU: 6003.64, 0.028913/step Wall: 6003.64, 0.028913/step, 0.337318 hours remaining, 81952 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960000 2928.9930 12395.1516 6541.5496 273.6704 -120776.3741 1421.1213 0.0000 0.0000 31904.2709 -65311.6173 310.6790 -65088.8552 -65097.9043 310.1952 -124.6909 -110.6094 459400.0500 44.4699 40.4295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 960000 PRESSURE: 960050 404.002 -28.1282 344.04 -28.1282 -327.609 -70.344 344.04 -70.344 570.15 GPRESSURE: 960050 411.206 52.6138 262.536 -102.765 -142.162 -151.226 230.345 76.6006 501.095 PRESSAVG: 960050 -19.1694 -43.4278 -94.8848 -43.4278 -165.295 36.0116 -94.8848 36.0116 0.362704 GPRESSAVG: 960050 -18.0247 -35.9333 -88.4184 -51.2477 -161.342 48.5617 -96.2905 35.9418 2.33113 ENERGY: 960050 2869.2986 12447.4735 6592.3184 251.5104 -120525.1551 1326.0416 0.0000 0.0000 31731.4720 -65307.0407 308.9963 -65086.0696 -65088.3864 310.4039 215.5140 256.7131 459294.5818 -61.3672 -59.0118 PRESSURE: 960100 21.977 19.7447 -175.955 19.7447 -385.056 -147.801 -175.955 -147.801 -3.22494 GPRESSURE: 960100 27.9355 61.2811 -181.748 154.783 -374.721 -122.949 -151.056 -165.843 92.5656 PRESSAVG: 960100 -31.8388 -65.2889 -67.2278 -65.2889 -196.407 61.4213 -67.2278 61.4213 -52.7337 GPRESSAVG: 960100 -32.0884 -67.3066 -66.7224 -48.085 -200.482 50.0257 -70.1335 53.1959 -52.0528 ENERGY: 960100 2839.4541 12377.0871 6584.6904 268.5753 -120380.3249 1167.2351 0.0000 0.0000 31921.5976 -65221.6854 310.8477 -65001.9008 -65002.3754 310.6182 -122.1013 -84.7399 460120.3479 -93.6600 -94.8743 PRESSURE: 960150 -290.38 135.318 -116.577 135.318 -739.951 94.0165 -116.577 94.0165 -82.6012 GPRESSURE: 960150 -283.836 107.102 -97.0636 -4.68098 -648.968 222.187 -87.9872 196.384 -40.3822 PRESSAVG: 960150 -146.272 77.6376 -28.74 77.6376 -239.138 108.647 -28.74 108.647 -12.2341 GPRESSAVG: 960150 -156.979 68.8905 -36.593 74.6984 -232.159 110.413 -26.59 105.293 -9.01795 ENERGY: 960150 2903.2503 12442.7776 6538.2037 244.5630 -120675.5988 1353.4210 0.0000 0.0000 31915.6730 -65277.7102 310.7900 -65056.5303 -65056.5436 311.1887 -370.9773 -324.3953 460643.0897 -132.5482 -132.7185 PRESSURE: 960200 -281.125 106.752 -1.91806 106.752 -252.225 61.4352 -1.91806 61.4352 301.28 GPRESSURE: 960200 -134.016 228.868 150.603 256.048 -324.811 46.5212 11.3612 30.158 276.103 PRESSAVG: 960200 -97.6357 -1.10981 97.3957 -1.10981 -260.953 -28.0094 97.3957 -28.0094 -91.5531 GPRESSAVG: 960200 -94.3194 11.1939 100.335 -2.14508 -260.741 -22.3717 91.5643 -19.2692 -93.5214 ENERGY: 960200 2872.9720 12337.1952 6576.4349 265.3046 -120595.6888 1293.6848 0.0000 0.0000 31885.6008 -65364.4965 310.4972 -65141.5159 -65148.5911 310.3220 -77.3565 -60.9077 460769.7220 -150.0472 -149.5274 PRESSURE: 960250 76.5564 172.074 198.615 172.074 -433.153 81.8663 198.615 81.8663 142.412 GPRESSURE: 960250 -78.182 198.881 101.688 87.8371 -238.515 -34.7836 86.6079 150.022 151.414 PRESSAVG: 960250 32.5501 20.0909 -15.2444 20.0909 -238.438 -23.7987 -15.2444 -23.7987 16.813 GPRESSAVG: 960250 34.1462 20.6846 -11.253 26.2569 -238.79 -32.2383 -12.9196 -29.1135 17.8296 ENERGY: 960250 2885.3102 12345.1209 6548.2444 268.1237 -120606.7977 1332.5073 0.0000 0.0000 31759.5831 -65467.9080 309.2701 -65246.5514 -65247.1126 309.8520 -71.3949 -55.0944 460281.5378 -63.0251 -62.2716 PRESSURE: 960300 -289.788 207.572 20.1753 207.572 -633.248 -202.036 20.1753 -202.036 -677.19 GPRESSURE: 960300 -173.316 159.734 119.778 254.938 -626.259 -73.2289 -182.185 -263.932 -645.165 PRESSAVG: 960300 159.674 -107.387 58.4316 -107.387 -39.7943 -67.4974 58.4316 -67.4974 -78.7945 GPRESSAVG: 960300 162.1 -101.608 43.2086 -116.566 -37.7032 -74.4405 66.7637 -62.9891 -83.6593 ENERGY: 960300 2894.1384 12471.2343 6607.1119 266.7108 -120788.3974 1257.3796 0.0000 0.0000 31872.5492 -65419.2734 310.3701 -65197.9570 -65200.8492 310.2727 -533.4088 -481.5797 460477.1352 13.6951 13.5791 PRESSURE: 960350 -118.07 530.24 -349.296 530.24 -18.1109 -212.389 -349.296 -212.389 45.4443 GPRESSURE: 960350 -56.9088 437.971 -371.901 448.056 -27.8526 -111.197 -188.541 -142.651 76.0156 PRESSAVG: 960350 47.4441 47.9313 -28.8856 47.9313 -85.6375 -21.5128 -28.8856 -21.5128 131.837 GPRESSAVG: 960350 53.7891 42.1031 -13.0817 46.6395 -84.3749 -8.89237 -35.4133 -16.0389 128.291 ENERGY: 960350 2896.1196 12315.4466 6584.6307 270.7592 -120855.7275 1399.7543 0.0000 0.0000 31898.2390 -65490.7780 310.6203 -65269.9149 -65267.2957 310.9192 -30.2457 -2.9153 459670.4162 31.2147 32.5683 LDB: TIME 6021.98 LOAD: AVG 2.65885 MAX 2.88816 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.812104 LDB: TIME 6021.99 LOAD: AVG 2.65885 MAX 2.71168 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.812104 PRESSURE: 960400 77.9929 39.0068 128.904 39.0068 -33.7353 157.632 128.904 157.632 98.7624 GPRESSURE: 960400 84.8172 93.1973 139.468 44.0243 29.1104 10.4213 264.299 324.856 137.97 PRESSAVG: 960400 60.2446 -21.6452 122.833 -21.6452 -173.235 -86.7829 122.833 -86.7829 -24.9864 GPRESSAVG: 960400 62.5755 -11.6732 124.383 -18.1133 -177.386 -87.3108 115.483 -85.4771 -25.9032 ENERGY: 960400 2816.2013 12470.0791 6565.6211 273.1462 -120978.0931 1406.7722 0.0000 0.0000 31874.0009 -65572.2723 310.3842 -65347.4286 -65362.6072 310.2557 47.6733 83.9657 459631.5141 -45.9923 -46.9046 PRESSURE: 960450 20.7408 -95.564 299.062 -95.564 -188.465 176.948 299.062 176.948 -519.442 GPRESSURE: 960450 75.0393 -12.7538 349.366 12.3382 -271.872 255.764 177.269 36.569 -440.771 PRESSAVG: 960450 183.571 -54.9731 144.306 -54.9731 -21.5687 22.3295 144.306 22.3295 15.5558 GPRESSAVG: 960450 179.411 -59.1685 143.34 -46.1822 -20.7759 23.7967 157.614 12.7957 18.5793 ENERGY: 960450 2849.0217 12341.1012 6569.2843 269.9222 -120785.0123 1306.7075 0.0000 0.0000 31776.1318 -65672.8437 309.4312 -65452.0476 -65451.2463 309.5640 -229.0555 -212.5347 460132.9657 59.1861 59.0714 PRESSURE: 960500 -372.25 -375.26 7.23974 -375.26 -720.438 77.3322 7.23974 77.3322 -511.584 GPRESSURE: 960500 -314.653 -223.165 -25.0586 -387.381 -659.085 60.582 100.821 77.2439 -494.11 PRESSAVG: 960500 203.962 80.5156 -8.39148 80.5156 -181.167 35.7376 -8.39148 35.7376 23.5755 GPRESSAVG: 960500 208.471 87.4955 -3.03896 70.1648 -182.361 32.2131 -12.8575 27.9229 20.8704 TIMING: 960500 CPU: 6018.14, 0.028987/step Wall: 6018.14, 0.028987/step, 0.334156 hours remaining, 81799 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960500 2918.9325 12414.8523 6561.9986 273.2237 -120701.4127 1164.7445 0.0000 0.0000 31789.2068 -65578.4543 309.5585 -65357.4657 -65357.7330 309.4512 -534.7572 -489.2826 460332.0632 15.4568 15.6600 PRESSURE: 960550 -62.9737 -29.3143 -200.955 -29.3143 -63.3757 -381.523 -200.955 -381.523 -61.2022 GPRESSURE: 960550 -75.3641 -90.5885 -260.378 86.5919 10.407 -428.432 -180.968 -184.61 -66.1128 PRESSAVG: 960550 50.3843 66.2577 -42.8926 66.2577 -401.86 -6.95729 -42.8926 -6.95729 -86.1728 GPRESSAVG: 960550 51.4133 59.0278 -34.1952 70.4331 -401.46 -8.36596 -43.4617 4.36554 -84.507 ENERGY: 960550 2811.5357 12417.7995 6564.5379 272.3299 -120642.4469 1155.7717 0.0000 0.0000 31748.6590 -65671.8132 309.1637 -65451.1107 -65451.6824 308.0531 -62.5172 -43.6900 459830.8191 -145.8828 -144.8512 PRESSURE: 960600 6.27334 -9.03981 -167.15 -9.03981 -74.0777 -22.7023 -167.15 -22.7023 33.2994 GPRESSURE: 960600 81.28 27.5554 -217.996 2.60277 -180.862 -102.127 -173.726 67.9111 72.8983 PRESSAVG: 960600 146.818 54.5569 -14.8727 54.5569 -205.289 -67.6384 -14.8727 -67.6384 14.8457 GPRESSAVG: 960600 142.242 59.0724 -22.926 56.5095 -206.45 -60.3394 -6.67227 -84.0328 19.4105 ENERGY: 960600 2944.2118 12418.7675 6525.2636 264.9973 -121203.1923 1511.2926 0.0000 0.0000 32014.0471 -65524.6124 311.7480 -65301.6853 -65309.6759 310.3128 -11.5017 -8.8946 458786.0207 -14.5418 -14.9325 PRESSURE: 960650 122.013 199.707 138.988 199.707 -165.922 -445.297 138.988 -445.297 -592.639 GPRESSURE: 960650 146.645 230.427 125.53 74.7788 -159.035 -497.009 108.942 -315.566 -545.593 PRESSAVG: 960650 236.452 -59.8006 -147.775 -59.8006 -107.104 11.8539 -147.775 11.8539 -10.5282 GPRESSAVG: 960650 238.565 -61.2676 -137.118 -64.7953 -112.584 -2.91632 -161.754 25.5507 -4.15164 ENERGY: 960650 3000.0402 12434.2877 6548.6870 265.0361 -120966.4269 1303.7547 0.0000 0.0000 31875.2001 -65539.4211 310.3959 -65315.0149 -65329.0337 310.3757 -212.1824 -185.9942 459332.1665 39.6064 40.6098 PRESSURE: 960700 184.471 84.4057 195.29 84.4057 -218.297 267.708 195.29 267.708 271.915 GPRESSURE: 960700 80.3111 -29.3965 190.203 125.667 -60.3038 239.562 49.3052 299.628 261.723 PRESSAVG: 960700 56.357 70.6692 96.5145 70.6692 -217.098 103.676 96.5145 103.676 29.5689 GPRESSAVG: 960700 51.5966 69.7352 90.8041 73.1286 -211.594 99.7793 94.401 117.6 28.6946 ENERGY: 960700 2898.5268 12371.7694 6502.1665 264.7938 -120905.6684 1270.3574 0.0000 0.0000 32060.3545 -65537.6999 312.1989 -65315.2219 -65317.5282 310.6321 79.3629 93.9100 459598.9244 -43.7241 -43.7676 PRESSURE: 960750 134.204 -237.507 126.654 -237.507 -424.384 19.7031 126.654 19.7031 -162.715 GPRESSURE: 960750 185.186 -238.44 281.227 -198.313 -377.636 56.929 93.3369 -77.4902 -193.763 PRESSAVG: 960750 24.8381 54.5595 -11.1955 54.5595 -321.031 -72.3547 -11.1955 -72.3547 1.25349 GPRESSAVG: 960750 33.1232 52.6732 -13.6276 58.5845 -317.686 -66.8037 -12.1421 -81.2888 -7.11058 ENERGY: 960750 2862.5885 12512.3468 6569.2587 278.6580 -120924.2736 1455.1862 0.0000 0.0000 31784.0804 -65462.1550 309.5086 -65244.3486 -65229.5695 310.1126 -150.9651 -128.7377 459592.3817 -98.3132 -97.2243 PRESSURE: 960800 -183.697 132.957 229.556 132.957 -284.283 -395.41 229.556 -395.41 -517.37 GPRESSURE: 960800 -126.853 158.271 274.051 172.036 -388.498 -331.064 264.639 -404.875 -435.147 PRESSAVG: 960800 32.9236 -49.5446 117.087 -49.5446 -49.6244 -77.2741 117.087 -77.2741 95.7976 GPRESSAVG: 960800 34.8515 -40.9484 121.791 -57.7755 -52.2095 -78.6646 119.182 -75.5231 99.047 ENERGY: 960800 2876.8631 12475.5078 6523.9052 261.4230 -120654.8213 1279.9761 0.0000 0.0000 31615.8550 -65621.2911 307.8705 -65401.3085 -65395.5303 308.4930 -328.4499 -316.8327 459411.1155 26.3656 27.2297 PRESSURE: 960850 11.9824 -116.117 148.573 -116.117 34.5439 -42.651 148.573 -42.651 -373.024 GPRESSURE: 960850 -49.5721 -54.6339 34.9391 -125.179 131.097 -20.2541 244.735 -157.189 -320.519 PRESSAVG: 960850 32.2113 18.6988 77.1921 18.6988 -232.856 -78.1169 77.1921 -78.1169 -54.9825 GPRESSAVG: 960850 27.5617 11.1364 62.1486 25.4351 -237.554 -68.6976 79.6583 -81.8947 -50.4504 ENERGY: 960850 2812.4697 12516.1297 6557.5502 234.1494 -120747.5915 1276.6790 0.0000 0.0000 31717.3010 -65633.3125 308.8583 -65414.8246 -65405.4312 309.4200 -108.8326 -79.6648 460188.4342 -85.2090 -86.8143 PRESSURE: 960900 -357.942 40.24 -314.134 40.24 -252.995 -91.1388 -314.134 -91.1388 24.2183 GPRESSURE: 960900 -291.48 130.039 -289.198 87.4211 -199.981 -112.323 -281.945 -33.8418 58.8177 PRESSAVG: 960900 182.57 171.682 -34.2536 171.682 -131.822 -48.7015 -34.2536 -48.7015 -0.235966 GPRESSAVG: 960900 186.45 177.333 -17.063 166.864 -127.993 -52.1385 -39.8698 -47.2528 -1.78753 ENERGY: 960900 2888.1163 12385.0744 6557.4101 271.2143 -120919.2900 1356.6136 0.0000 0.0000 31842.0143 -65618.8469 310.0728 -65398.8340 -65395.1317 309.0286 -195.5730 -144.2142 458974.9607 16.8374 18.8899 PRESSURE: 960950 -61.9 338.128 15.9481 338.128 -532.175 -155.297 15.9481 -155.297 -345.143 GPRESSURE: 960950 -9.78125 337.166 -122.057 299.828 -617.491 -116.265 10.1974 -14.1947 -257.745 PRESSAVG: 960950 116.61 -106.142 -21.3068 -106.142 -309.94 -71.7065 -21.3068 -71.7065 26.7891 GPRESSAVG: 960950 120.429 -103.103 -29.0146 -110.665 -314.844 -71.4126 -11.7321 -65.038 25.1339 ENERGY: 960950 2913.3585 12466.6537 6646.6909 265.1637 -120900.0295 1281.3510 0.0000 0.0000 31806.5915 -65520.2203 309.7278 -65300.9261 -65294.9461 309.5493 -313.0724 -295.0058 458890.7329 -55.5137 -56.4270 PRESSURE: 961000 61.4076 173.271 231.74 173.271 -11.8161 -211.811 231.74 -211.811 403.525 GPRESSURE: 961000 28.4031 233.001 320.165 161.872 94.1517 -157.772 228.265 -233.055 405.464 PRESSAVG: 961000 123.01 147.036 -38.6533 147.036 -150.523 -43.0578 -38.6533 -43.0578 -3.12392 GPRESSAVG: 961000 111.499 150.46 -39.9456 153.424 -148.593 -42.9817 -46.7782 -40.6878 -0.409985 TIMING: 961000 CPU: 6032.56, 0.0288445/step Wall: 6032.56, 0.0288445/step, 0.328507 hours remaining, 81936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 961000 2849.8735 12484.6507 6649.9803 266.5453 -120915.4334 1332.3062 0.0000 0.0000 31826.0785 -65505.9991 309.9176 -65283.8000 -65287.0803 310.7640 151.0388 176.0063 458190.4606 -10.2123 -12.5013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 961000 WRITING COORDINATES TO DCD FILE AT STEP 961000 WRITING COORDINATES TO RESTART FILE AT STEP 961000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 961000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 961050 -354.603 129.165 40.4391 129.165 114.137 412.811 40.4391 412.811 -564.153 GPRESSURE: 961050 -128.552 26.8503 11.7554 132.283 -3.69568 292.646 22.5269 421.827 -589.547 PRESSAVG: 961050 241.661 -113.171 18.478 -113.171 -20.2792 -34.619 18.478 -34.619 1.0539 GPRESSAVG: 961050 244.493 -118.564 15.0312 -120.222 -24.8289 -43.6078 29.668 -35.8782 -1.36473 ENERGY: 961050 2896.4864 12434.7446 6609.8396 263.2385 -121127.9585 1461.8849 0.0000 0.0000 31818.0937 -65643.6708 309.8398 -65420.8091 -65421.7943 310.2168 -268.2065 -240.5982 459116.1650 74.1453 72.7666 PRESSURE: 961100 491.256 -336.285 -347.702 -336.285 -263.467 -150.392 -347.702 -150.392 -87.6268 GPRESSURE: 961100 568.987 -233.538 -304.075 -198.807 -168.121 -42.9355 -276.814 -42.1731 -146.057 PRESSAVG: 961100 43.5584 -78.3156 -18.9839 -78.3156 -204.418 20.5595 -18.9839 20.5595 -35.1195 GPRESSAVG: 961100 50.4906 -82.874 -23.5052 -71.6365 -199.029 27.4338 -22.8614 24.034 -45.0829 ENERGY: 961100 2902.7054 12379.6042 6642.3455 255.8607 -121165.8311 1496.5616 0.0000 0.0000 31798.8305 -65689.9232 309.6523 -65471.0342 -65461.5946 309.8797 46.7209 84.9367 459642.0762 -65.3264 -64.5403 PRESSURE: 961150 -244.649 -217.058 -13.1183 -217.058 -387.433 78.2131 -13.1183 78.2131 26.9882 GPRESSURE: 961150 -127.692 -191.114 132.72 -298.811 -394.867 -30.4561 -83.8672 80.2913 -9.27727 PRESSAVG: 961150 58.9087 74.3942 -27.7793 74.3942 -11.1383 -2.45682 -27.7793 -2.45682 5.13333 GPRESSAVG: 961150 50.3983 81.1764 -21.166 63.2188 -10.6318 -2.8414 -34.5137 7.87171 12.9149 ENERGY: 961150 2902.0637 12414.0994 6586.5577 260.0385 -121118.0602 1418.3383 0.0000 0.0000 31929.0287 -65607.9339 310.9201 -65391.8426 -65371.7763 310.2676 -201.6982 -177.2791 458814.4856 17.6346 17.5605 PRESSURE: 961200 -513.542 129.101 176.467 129.101 -113.813 -85.0823 176.467 -85.0823 -270.12 GPRESSURE: 961200 -404.263 163.402 98.1369 70.8073 -249.328 -65.1468 191.661 -177.589 -144.813 PRESSAVG: 961200 -31.5247 37.177 115.001 37.177 -67.0054 -0.295679 115.001 -0.295679 -59.2031 GPRESSAVG: 961200 -32.2798 23.4003 113.984 36.5963 -68.16 -1.63746 107.636 -13.4241 -58.2385 ENERGY: 961200 2945.2318 12433.7433 6593.2327 262.0359 -121081.4219 1300.3347 0.0000 0.0000 31846.3270 -65700.5166 310.1148 -65479.1754 -65478.9499 310.5018 -299.1585 -266.1347 458953.0205 -52.5777 -52.8928 PRESSURE: 961250 100.032 156.944 -4.02434 156.944 35.3166 -155.52 -4.02434 -155.52 82.6309 GPRESSURE: 961250 226.255 116.622 -148.054 91.9623 -34.9911 -91.9621 268.988 -67.0951 34.8675 PRESSAVG: 961250 26.7995 -126.599 -72.5821 -126.599 -98.8851 113.886 -72.5821 113.886 71.7616 GPRESSAVG: 961250 33.285 -131.732 -76.4699 -119.159 -97.8649 118.906 -65.4963 121.236 67.1406 ENERGY: 961250 2879.8970 12313.3327 6595.5261 265.4032 -121019.7933 1353.0288 0.0000 0.0000 31812.6762 -65799.9293 309.7871 -65579.4437 -65576.2411 309.5470 72.6597 75.3770 458998.1027 -0.1080 0.8536 PRESSURE: 961300 -286.393 95.6901 -33.7078 95.6901 -23.5776 -220.129 -33.7078 -220.129 -156.774 GPRESSURE: 961300 -213.3 80.5898 -21.7098 -22.4183 -62.2593 -249.393 -47.9154 -266.431 -118.88 PRESSAVG: 961300 -86.1895 -7.86563 61.8855 -7.86563 -67.3552 4.67372 61.8855 4.67372 -28.9091 GPRESSAVG: 961300 -85.6395 -10.8252 69.5523 -5.38405 -68.7714 14.5342 62.4939 -4.0563 -28.0637 ENERGY: 961300 2898.8199 12351.9654 6603.5945 258.0111 -120971.3774 1350.6409 0.0000 0.0000 31660.9360 -65847.4096 308.3095 -65628.4557 -65622.1325 308.6125 -155.5814 -131.4797 459426.7180 -60.8180 -60.8249 PRESSURE: 961350 319.928 99.9654 220.043 99.9654 -435.836 192.208 220.043 192.208 -130.512 GPRESSURE: 961350 313.965 68.3029 202.66 145.974 -475.44 167.774 231.778 385.267 1.82618 PRESSAVG: 961350 -83.945 51.192 -79.5529 51.192 -184.014 42.2291 -79.5529 42.2291 -96.9671 GPRESSAVG: 961350 -87.6809 50.1685 -85.3933 53.9365 -185.459 31.0362 -75.6858 42.3942 -91.048 ENERGY: 961350 2827.8085 12387.9680 6602.8399 266.2578 -121049.4055 1414.7380 0.0000 0.0000 31713.1856 -65836.6077 308.8183 -65615.1794 -65620.9533 308.7089 -82.1401 -53.2164 459705.6867 -121.6420 -121.3958 PRESSURE: 961400 68.4925 -317.581 128.592 -317.581 121.972 -76.6722 128.592 -76.6722 339.659 GPRESSURE: 961400 173.563 -350.642 106.892 -274.776 165.515 60.0085 -18.0234 -44.7013 321.66 PRESSAVG: 961400 -18.9955 22.0749 -25.5631 22.0749 56.355 181.21 -25.5631 181.21 54.2773 GPRESSAVG: 961400 -20.769 36.9775 -16.4809 22.0111 65.0181 189.144 -21.7872 181.52 46.8333 ENERGY: 961400 2813.7959 12301.3494 6584.5020 246.5354 -121364.4857 1759.7483 0.0000 0.0000 31784.4785 -65874.0762 309.5125 -65653.7019 -65654.1070 308.9022 176.7079 220.2459 459376.7805 30.5456 30.3608 PRESSURE: 961450 -84.8975 48.6234 135.64 48.6234 -140.12 426.273 135.64 426.273 34.7319 GPRESSURE: 961450 -128.415 51.7596 186.962 19.8402 -39.668 421.422 114.305 420.514 36.5636 PRESSAVG: 961450 78.6402 8.43953 136.471 8.43953 -105.841 61.4127 136.471 61.4127 112.761 GPRESSAVG: 961450 88.6069 3.14743 138.814 8.58487 -104.369 68.9823 130.242 58.5422 108.497 ENERGY: 961450 2776.5601 12284.5606 6556.4031 275.7359 -120967.3044 1390.7788 0.0000 0.0000 31723.5606 -65959.7053 308.9193 -65743.7779 -65730.1091 308.2293 -63.4284 -43.8399 459452.3496 28.5200 30.9117 PRESSURE: 961500 40.5485 -201.648 43.8242 -201.648 -270.312 97.2944 43.8242 97.2944 -18.5109 GPRESSURE: 961500 32.8267 -159.77 0.516857 -205.509 -200.115 -46.3729 41.9839 254.63 -16.6106 PRESSAVG: 961500 36.9908 75.4467 85.5113 75.4467 -132.541 160.302 85.5113 160.302 -43.9976 GPRESSAVG: 961500 37.6789 75.9095 84.4565 71.6125 -137.909 147.295 78.437 150.365 -44.0552 TIMING: 961500 CPU: 6046.99, 0.0288647/step Wall: 6046.99, 0.0288647/step, 0.324728 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: 961500 2839.3439 12433.6104 6597.4831 259.2453 -121106.4176 1309.5241 0.0000 0.0000 31762.7228 -65904.4880 309.3006 -65685.0037 -65686.6371 307.4219 -82.7581 -61.2995 460124.2814 -46.5160 -48.0950 PRESSURE: 961550 -128.847 -253.346 -102.861 -253.346 -645.561 -11.2613 -102.861 -11.2613 57.6626 GPRESSURE: 961550 -79.5268 -258.636 5.35942 -190.993 -641.321 0.460327 56.5565 90.7464 47.5285 PRESSAVG: 961550 -153.228 -84.6221 55.7192 -84.6221 -262.507 105.514 55.7192 105.514 -98.4872 GPRESSAVG: 961550 -153.797 -90.6163 54.6516 -76.0235 -262.473 113.048 61.1429 124.187 -101.552 ENERGY: 961550 2949.5929 12311.3845 6576.3625 275.2937 -120837.4487 1196.8488 0.0000 0.0000 31675.2216 -65852.7446 308.4486 -65634.6439 -65628.2275 308.6918 -238.9149 -224.4396 459744.8011 -171.4075 -172.6072 PRESSURE: 961600 -212.845 227.627 -84.7386 227.627 -171.583 -311.446 -84.7386 -311.446 40.5486 GPRESSURE: 961600 -175.607 246.106 -85.4762 159.37 -60.0376 -286.068 -33.2723 -347.088 -51.0765 PRESSAVG: 961600 -123.15 2.3133 -30.5356 2.3133 -261.843 -55.1261 -30.5356 -55.1261 1.43558 GPRESSAVG: 961600 -117.957 8.30387 -25.4606 -0.902501 -261.619 -56.3293 -38.2607 -61.2921 -2.35203 ENERGY: 961600 2856.3433 12343.8310 6599.0624 277.8840 -121124.5954 1395.8170 0.0000 0.0000 31786.4700 -65865.1879 309.5319 -65648.1160 -65637.3273 308.9499 -114.6263 -95.5736 459110.9030 -127.8527 -127.3093 PRESSURE: 961650 696.644 -67.824 59.0487 -67.824 470.343 -26.7425 59.0487 -26.7425 513.64 GPRESSURE: 961650 680.978 -103.82 157.921 -47.5652 481.296 -126.469 210.869 28.4216 565.386 PRESSAVG: 961650 -72.6751 70.1409 -27.2227 70.1409 -29.3695 77.2266 -27.2227 77.2266 62.6674 GPRESSAVG: 961650 -80.0849 66.3087 -31.8705 65.0058 -31.2125 85.7008 -18.339 65.1918 62.2013 ENERGY: 961650 2879.2498 12425.1233 6597.0985 264.9790 -121447.2866 1810.6317 0.0000 0.0000 31759.9455 -65710.2588 309.2736 -65493.4058 -65484.1525 309.0992 560.2088 575.8865 458886.9966 -13.1257 -16.3654 PRESSURE: 961700 -263.853 154.082 104.219 154.082 125.782 117.66 104.219 117.66 -354.98 GPRESSURE: 961700 -137.793 192.694 127.44 285.39 7.04148 156.919 72.6198 62.9388 -307.875 PRESSAVG: 961700 201.586 -73.2749 18.778 -73.2749 207.561 112.316 18.778 112.316 10.3161 GPRESSAVG: 961700 200.506 -68.4945 23.3954 -69.0659 205.574 113.329 16.2256 113.83 15.7253 ENERGY: 961700 2866.6588 12365.0903 6543.2661 264.7158 -121093.7298 1323.1342 0.0000 0.0000 32136.6467 -65594.2179 312.9419 -65373.6979 -65375.3728 310.4066 -164.3505 -146.2091 459672.1518 139.8209 140.6017 PRESSURE: 961750 -200.038 77.1253 -199.721 77.1253 -51.5786 485.499 -199.721 485.499 19.1715 GPRESSURE: 961750 -244.547 167.895 -115.927 98.0681 72.36 465.948 -137.993 436.951 -1.89306 PRESSAVG: 961750 -57.7219 28.8217 -52.643 28.8217 -157.355 97.3729 -52.643 97.3729 -6.53662 GPRESSAVG: 961750 -55.906 28.1763 -52.6246 36.0158 -159.582 102.436 -43.8219 87.3858 -8.37791 ENERGY: 961750 2861.8959 12448.1648 6587.6874 247.5857 -120983.2985 1429.5150 0.0000 0.0000 31881.4701 -65526.9797 310.4570 -65303.1156 -65312.4850 310.9662 -77.4819 -58.0266 459748.4186 -73.8711 -74.6219 PRESSURE: 961800 -325.667 -129.521 -249.725 -129.521 182.521 -11.3826 -249.725 -11.3826 -66.0348 GPRESSURE: 961800 -352.924 -188.118 -114.627 -179.576 222.321 -29.8065 -229.528 -15.8436 13.1419 PRESSAVG: 961800 -115.255 48.0972 -72.2277 48.0972 -40.4343 -128.053 -72.2277 -128.053 83.882 GPRESSAVG: 961800 -119.422 54.906 -74.4116 41.6456 -32.8498 -136.601 -61.152 -128.831 84.2543 ENERGY: 961800 2915.9734 12454.9562 6563.6320 261.7724 -121217.6917 1736.3053 0.0000 0.0000 31802.3510 -65482.7012 309.6865 -65259.2601 -65265.1688 311.1120 -69.7270 -39.1537 459107.7531 -23.9357 -22.6724 PRESSURE: 961850 239.048 278.593 92.8315 278.593 -34.8905 -201.301 92.8315 -201.301 -20.046 GPRESSURE: 961850 201.463 216.184 22.8727 240.017 -47.1144 -46.9065 115.116 -228.658 123.706 PRESSAVG: 961850 26.0439 -132.869 -15.0425 -132.869 6.63235 29.8621 -15.0425 29.8621 19.6269 GPRESSAVG: 961850 25.7638 -135.206 -20.3696 -135.579 -2.04866 41.7735 -24.3622 24.871 19.1765 ENERGY: 961850 2896.7600 12501.1767 6610.0984 259.6718 -120987.4149 1366.2185 0.0000 0.0000 32086.2072 -65267.2823 312.4507 -65042.4398 -65051.8367 311.1442 61.3703 92.6849 459770.5655 17.4344 14.2972 PRESSURE: 961900 49.5453 -33.146 126.194 -33.146 -581.404 54.9132 126.194 54.9132 296.295 GPRESSURE: 961900 4.78121 15.2939 98.4119 -120.83 -495.897 -32.3848 150.931 41.7672 334.37 PRESSAVG: 961900 -227.836 -90.8816 -60.3127 -90.8816 -64.2575 -26.6407 -60.3127 -26.6407 -65.05 GPRESSAVG: 961900 -229.378 -90.3819 -50.7981 -79.5173 -62.0849 -44.7426 -61.9211 -8.7754 -58.6557 ENERGY: 961900 2907.4779 12577.1393 6611.7957 254.6483 -120922.8234 1393.5994 0.0000 0.0000 31934.9285 -65243.2341 310.9776 -65021.9715 -65018.0067 311.4171 -78.5211 -52.2487 460073.2789 -119.0477 -116.7061 PRESSURE: 961950 -264.541 -14.8572 -112.785 -14.8572 -235.894 39.1444 -112.785 39.1444 388.941 GPRESSURE: 961950 -226.979 -70.8544 -182.202 -9.64803 -314.643 62.926 -137.604 -15.9746 500.567 PRESSAVG: 961950 -136.501 95.6646 68.493 95.6646 -161.869 33.4707 68.493 33.4707 68.2306 GPRESSAVG: 961950 -134.466 80.9029 78.7133 100.403 -160.392 38.9277 56.0731 18.5652 65.4828 ENERGY: 961950 2896.5912 12434.4341 6624.2797 256.8359 -120853.9087 1393.9525 0.0000 0.0000 32041.9982 -65205.8170 312.0202 -64985.8103 -64975.2532 311.5039 -37.1650 -13.6852 460120.2494 -76.7132 -76.4584 WRITING COORDINATES TO DCD FILE AT STEP 962000 WRITING COORDINATES TO RESTART FILE AT STEP 962000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 962000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 962000 -581.357 34.9438 170.446 34.9438 -553.888 156.999 170.446 156.999 -443.776 GPRESSURE: 962000 -524.425 49.8552 22.7881 10.1867 -423.372 154.094 249.428 267.941 -471.32 PRESSAVG: 962000 -197.984 30.8897 -54.5561 30.8897 -331.727 -28.178 -54.5561 -28.178 -69.6627 GPRESSAVG: 962000 -198.341 44.7807 -61.8309 31.2237 -329.784 -26.2518 -39.2825 -22.0113 -70.184 TIMING: 962000 CPU: 6061.33, 0.0286711/step Wall: 6061.33, 0.0286711/step, 0.318568 hours remaining, 81954 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 962000 2916.8593 12381.3464 6555.0593 250.7626 -120702.9894 1122.9122 0.0000 0.0000 32248.0963 -65227.9535 314.0271 -65005.4404 -65003.5469 311.6942 -526.3405 -473.0391 460413.7418 -199.7915 -199.4364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 962000 PRESSURE: 962050 -314.32 -29.3237 -249.991 -29.3237 -33.9292 19.2411 -249.991 19.2411 -261.917 GPRESSURE: 962050 -258.707 -46.1788 -249.193 -68.0468 -125.431 39.6683 -115.476 69.5227 -126.146 PRESSAVG: 962050 -208.351 -49.8612 -90.9818 -49.8612 -250.164 85.9284 -90.9818 85.9284 28.7806 GPRESSAVG: 962050 -217.158 -55.6785 -106.471 -55.5327 -246.577 76.1938 -93.5675 84.234 32.0992 ENERGY: 962050 2973.7407 12448.7159 6595.3498 273.7727 -120822.8643 1438.9832 0.0000 0.0000 31892.0567 -65200.2453 310.5601 -64974.8905 -64985.7587 311.3697 -203.3889 -170.0944 460085.2137 -143.2447 -143.8785 PRESSURE: 962100 8.79262 -57.9758 -103.633 -57.9758 -599.36 -125.491 -103.633 -125.491 88.6232 GPRESSURE: 962100 -21.2361 15.6848 -91.9222 39.9982 -441.473 -88.1928 -28.8463 -43.4606 17.9059 PRESSAVG: 962100 -74.1219 -117.124 -150.15 -117.124 52.1956 57.0891 -150.15 57.0891 -2.84011 GPRESSAVG: 962100 -71.0932 -121.671 -147.539 -102.285 56.7121 69.5389 -153.655 47.9516 -6.32499 ENERGY: 962100 2883.2380 12438.1322 6594.5061 274.9677 -120757.5227 1457.1150 0.0000 0.0000 31825.0646 -65284.4992 309.9077 -65062.3959 -65059.1900 311.0202 -167.3148 -148.2678 459796.0044 -8.2555 -6.9020 PRESSURE: 962150 -268.55 51.1335 -558.634 51.1335 83.8385 -96.9568 -558.634 -96.9568 322.079 GPRESSURE: 962150 -173.561 22.311 -474.554 -171.976 20.9317 -79.0742 -415.663 -277.09 339.626 PRESSAVG: 962150 -170.596 -42.888 -137.032 -42.888 -146.212 -44.3629 -137.032 -44.3629 -34.4866 GPRESSAVG: 962150 -168.6 -30.501 -129.724 -54.3435 -153.067 -50.2464 -137.84 -36.3425 -30.3135 ENERGY: 962150 2855.6616 12359.7962 6635.0606 276.0728 -120735.9624 1366.1202 0.0000 0.0000 32010.6730 -65232.5780 311.7151 -65014.5402 -64998.0829 310.2618 45.7890 62.3322 460018.2621 -117.0982 -117.3268 PRESSURE: 962200 161.213 -98.1639 81.4533 -98.1639 41.8444 -148.646 81.4533 -148.646 277.853 GPRESSURE: 962200 81.7761 196.245 13.4851 -201.642 140.257 -165.794 95.7367 -228.325 331.664 PRESSAVG: 962200 -100.364 24.7988 -75.8631 24.7988 -315.033 -37.178 -75.8631 -37.178 -24.4856 GPRESSAVG: 962200 -109.825 23.4472 -79.9158 22.3471 -305.764 -42.2742 -68.2019 -39.1731 -26.2202 ENERGY: 962200 3006.4350 12505.0327 6560.0738 267.0631 -120961.5002 1525.1554 0.0000 0.0000 31894.7252 -65203.0150 310.5861 -64982.0055 -64976.4902 310.6060 160.3036 184.5656 459170.0773 -146.6277 -147.2696 PRESSURE: 962250 -197.71 -87.5544 26.9992 -87.5544 -146.289 -66.7785 26.9992 -66.7785 262.24 GPRESSURE: 962250 -71.45 12.031 -184.985 -164.784 -172.904 -42.8821 159.049 -28.062 252.053 PRESSAVG: 962250 -131.901 -80.3285 -29.3644 -80.3285 34.2444 -54.0002 -29.3644 -54.0002 81.8274 GPRESSAVG: 962250 -124.942 -90.2988 -26.7985 -77.6866 30.2303 -52.0268 -26.3862 -50.0808 78.8768 ENERGY: 962250 2848.9082 12592.7968 6629.1497 248.4467 -120712.3370 1263.9249 0.0000 0.0000 31870.1905 -65258.9202 310.3471 -65041.4364 -65024.6839 310.8468 -27.2531 2.5663 459523.0468 -5.2764 -5.2784 PRESSURE: 962300 -320.746 -30.0144 108.622 -30.0144 176.825 32.1509 108.622 32.1509 -376.458 GPRESSURE: 962300 -377.686 61.3166 59.1863 56.0278 247.379 86.7906 61.9569 -71.2337 -302.284 PRESSAVG: 962300 -47.6515 -65.5261 -66.5499 -65.5261 -246.346 -84.8383 -66.5499 -84.8383 -95.1474 GPRESSAVG: 962300 -56.3104 -57.4308 -62.9764 -64.5967 -248.942 -71.1312 -77.8759 -98.229 -89.5314 ENERGY: 962300 2854.0717 12420.0074 6600.1637 258.9199 -120669.0809 1189.7553 0.0000 0.0000 31881.1741 -65464.9888 310.4541 -65244.7596 -65239.4236 310.9637 -173.4597 -144.1971 458774.3774 -129.7149 -131.5945 PRESSURE: 962350 -394.112 -169.716 -162.402 -169.716 -222.961 -12.0186 -162.402 -12.0186 33.9451 GPRESSURE: 962350 -299.107 -111.887 -104.288 -186.571 -215.5 225.098 -40.1633 -55.1625 4.37489 PRESSAVG: 962350 -138.427 -31.1434 62.6497 -31.1434 -70.1623 -57.5459 62.6497 -57.5459 9.68025 GPRESSAVG: 962350 -130.86 -35.709 71.2386 -25.2327 -70.324 -62.5757 61.5308 -62.4732 4.06994 ENERGY: 962350 2858.4386 12399.1403 6623.5260 256.2528 -120692.9845 1077.6971 0.0000 0.0000 31968.0034 -65509.9263 311.2996 -65290.9495 -65285.1535 310.1345 -194.3761 -170.0773 458177.3443 -66.3029 -65.7045 PRESSURE: 962400 49.3795 225.029 130.54 225.029 171.677 171.319 130.54 171.319 132.918 GPRESSURE: 962400 -4.25289 73.171 243.253 346.156 82.6129 139.12 132.358 180.231 276.809 PRESSAVG: 962400 -139.087 30.3214 -16.0394 30.3214 -277.946 -35.8814 -16.0394 -35.8814 18.3724 GPRESSAVG: 962400 -147.347 30.4178 -23.4486 31.2712 -277.175 -30.1817 -1.44999 -26.9428 23.7207 ENERGY: 962400 2846.6767 12379.0841 6594.5706 250.0849 -120627.9691 1261.8993 0.0000 0.0000 31852.6550 -65442.9984 310.1764 -65226.9329 -65210.7398 310.1297 117.9915 118.3898 457824.1187 -132.8870 -133.6005 PRESSURE: 962450 -180.602 130.312 256.123 130.312 -146.024 212.469 256.123 212.469 -221.619 GPRESSURE: 962450 -225.945 100.79 290.35 135.758 -227.007 133.237 182.995 135.093 -50.2207 PRESSAVG: 962450 -120.068 73.492 19.1485 73.492 -267.604 111.864 19.1485 111.864 45.6048 GPRESSAVG: 962450 -118.96 76.9634 20.9659 71.5316 -275.304 106.029 11.9146 116.664 52.4082 ENERGY: 962450 2882.2220 12355.2544 6586.7081 225.9526 -120622.0180 1241.2889 0.0000 0.0000 31877.4420 -65453.1500 310.4178 -65232.4927 -65234.0301 309.8682 -182.7483 -167.7241 458489.4597 -114.0225 -113.9519 PRESSURE: 962500 -177.163 56.5439 120.02 56.5439 -539.396 329.834 120.02 329.834 282.782 GPRESSURE: 962500 -100.598 166.482 -18.0411 57.5528 -448.501 373.302 76.8654 146.597 196.814 PRESSAVG: 962500 17.7583 -25.6905 125.65 -25.6905 -145.673 41.214 125.65 41.214 93.8383 GPRESSAVG: 962500 19.6274 -24.4956 131.666 -29.056 -134.21 36.9926 108.053 43.4161 86.4698 TIMING: 962500 CPU: 6075.69, 0.0287158/step Wall: 6075.69, 0.0287158/step, 0.315076 hours remaining, 81799 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 962500 2841.7087 12546.5873 6539.2705 259.5910 -120619.4135 1246.2160 0.0000 0.0000 31761.1959 -65424.8441 309.2858 -65199.6916 -65214.7376 309.3690 -144.5920 -117.4284 459468.5001 -11.3589 -9.3710 PRESSURE: 962550 -471.632 -88.846 163.792 -88.846 -451.597 -71.7759 163.792 -71.7759 -28.3919 GPRESSURE: 962550 -456.915 -112.941 172.575 89.9331 -366.364 46.4648 111.055 -52.5942 -8.69219 PRESSAVG: 962550 -211.711 52.4958 65.0712 52.4958 -224.999 -15.2899 65.0712 -15.2899 -90.5308 GPRESSAVG: 962550 -205.385 52.067 66.1279 54.4674 -228.176 -6.49526 73.6144 -21.6895 -91.5398 ENERGY: 962550 2833.0452 12321.4939 6577.6998 278.3593 -120497.6695 1104.2041 0.0000 0.0000 31743.1152 -65639.7520 309.1097 -65420.4073 -65410.7661 308.6763 -317.2072 -277.3239 460167.4918 -175.7468 -175.0334 PRESSURE: 962600 169.834 220.622 -135.096 220.622 -156.735 328.035 -135.096 328.035 -142.286 GPRESSURE: 962600 232.343 272.501 -170.991 164.116 -113.109 247.823 -43.8728 297.529 -122.578 PRESSAVG: 962600 -59.5896 -76.6569 -80.8343 -76.6569 -247.324 -1.62496 -80.8343 -1.62496 -78.8972 GPRESSAVG: 962600 -58.4154 -69.2515 -83.8158 -69.5285 -246.618 -7.5017 -77.5893 0.33402 -73.0758 ENERGY: 962600 2812.3850 12483.3465 6549.0645 279.0329 -120653.5394 1155.8001 0.0000 0.0000 31779.3333 -65594.5770 309.4624 -65372.8705 -65376.6478 308.8365 -43.0625 -1.1148 459224.4423 -128.6037 -126.0363 PRESSURE: 962650 -438.404 -36.7682 -124.606 -36.7682 241.704 166.264 -124.606 166.264 82.5668 GPRESSURE: 962650 -386.07 -105.075 -21.196 71.6747 278.964 231.998 -208.276 118.397 40.5357 PRESSAVG: 962650 -176.713 -20.9566 40.5511 -20.9566 -58.4343 55.3676 40.5511 55.3676 -73.796 GPRESSAVG: 962650 -183.537 -24.982 44.5732 -18.1085 -60.8695 56.5604 44.5025 43.8764 -66.734 ENERGY: 962650 2892.4277 12435.7668 6531.1904 261.2452 -121049.5213 1592.8429 0.0000 0.0000 31665.0961 -65670.9523 308.3500 -65448.2295 -65457.9543 309.7431 -38.0445 -22.1901 458336.6853 -102.9809 -103.7134 PRESSURE: 962700 281.895 -291.245 -11.7078 -291.245 220.172 -72.504 -11.7078 -72.504 290.507 GPRESSURE: 962700 176.354 -79.6615 78.6394 -309.479 176.79 -0.271585 -69.9483 11.4899 458.421 PRESSAVG: 962700 11.3713 -76.6598 -76.492 -76.6598 -90.6908 -28.3139 -76.492 -28.3139 56.7453 GPRESSAVG: 962700 9.00254 -90.5217 -75.9135 -80.067 -94.113 -28.7277 -76.0871 -20.6853 55.4311 ENERGY: 962700 2897.0113 12407.7415 6549.2066 251.3579 -121098.4415 1558.8532 0.0000 0.0000 31758.0692 -65676.2019 309.2553 -65456.9706 -65452.6953 308.9238 264.1914 270.5215 458341.3496 -7.5248 -9.8931 PRESSURE: 962750 397.694 153.455 -27.8088 153.455 44.5604 99.2531 -27.8088 99.2531 152.906 GPRESSURE: 962750 356.958 132.252 -4.13584 54.8919 48.1478 212.608 192.795 149.371 231.594 PRESSAVG: 962750 -2.79888 4.09595 109.3 4.09595 -293.333 98.4352 109.3 98.4352 -63.5286 GPRESSAVG: 962750 -1.95051 -2.93761 106.465 17.4252 -294.533 109.178 109.531 92.939 -63.8269 ENERGY: 962750 2888.5788 12454.0269 6537.7914 275.9834 -120816.2228 1392.2975 0.0000 0.0000 31849.8376 -65417.7073 310.1490 -65192.7716 -65210.1712 309.9489 198.3868 212.2334 458605.0431 -119.8869 -120.1035 PRESSURE: 962800 -11.3297 181.872 140.789 181.872 -248.513 75.724 140.789 75.724 166.267 GPRESSURE: 962800 23.5232 111.892 66.5786 157.669 -101.452 110.526 189.302 125.809 58.9402 PRESSAVG: 962800 -25.8429 -53.7442 74.8462 -53.7442 -76.8582 119.632 74.8462 119.632 -14.2319 GPRESSAVG: 962800 -19.3609 -43.0584 67.7746 -62.2165 -70.7925 116.505 75.6925 120.666 -20.4619 ENERGY: 962800 2965.9425 12499.9836 6544.5268 251.5539 -120951.1264 1408.5424 0.0000 0.0000 31868.7235 -65411.8537 310.3329 -65187.7610 -65195.4063 310.0521 -31.1918 -6.3296 459425.5090 -38.9777 -36.8718 PRESSURE: 962850 229.346 -90.3949 -149.16 -90.3949 -75.9739 99.6971 -149.16 99.6971 554.829 GPRESSURE: 962850 229.889 105.027 -206.563 -62.2969 33.7191 156.91 -220.528 -76.5268 511.792 PRESSAVG: 962850 84.1781 51.9291 40.9044 51.9291 -75.4124 130.916 40.9044 130.916 -14.4826 GPRESSAVG: 962850 79.914 44.7639 37.4647 64.228 -72.7793 125.192 47.0093 129.641 -10.2783 ENERGY: 962850 2893.4229 12591.6001 6579.5039 257.6930 -121257.2664 1607.8982 0.0000 0.0000 31750.8084 -65576.3400 309.1846 -65352.3641 -65355.9251 310.3339 236.0672 258.4668 459653.8540 -1.9056 -1.0479 PRESSURE: 962900 -184.174 72.0598 -419.474 72.0598 -495.406 184.707 -419.474 184.707 -139.235 GPRESSURE: 962900 -44.2158 -12.3098 -424.288 49.5267 -546.092 215.036 -450.94 144.486 -95.9398 PRESSAVG: 962900 16.3602 60.5368 -85.0417 60.5368 -206.981 102.032 -85.0417 102.032 32.969 GPRESSAVG: 962900 17.4499 72.3608 -78.8812 49.4594 -219.548 112.324 -100.99 90.5362 38.0236 ENERGY: 962900 2931.9549 12323.4651 6655.8887 265.0040 -120831.9851 1381.5509 0.0000 0.0000 31803.2655 -65470.8560 309.6954 -65250.7697 -65242.7800 309.9872 -272.9384 -228.7493 460204.7312 -52.5506 -54.6914 PRESSURE: 962950 -99.1857 -100.574 -34.6525 -100.574 -426.499 327.73 -34.6525 327.73 -224.2 GPRESSURE: 962950 -129.346 -78.7921 -108.345 -141.871 -297.444 468.681 -68.4554 347.738 -323.22 PRESSAVG: 962950 3.93308 87.4972 28.1032 87.4972 -374.992 52.7599 28.1032 52.7599 91.8611 GPRESSAVG: 962950 4.90356 83.5319 21.3557 95.801 -370.588 48.3045 41.1846 63.6064 83.043 ENERGY: 962950 2913.8856 12522.2753 6590.0794 252.8732 -120864.8039 1288.4199 0.0000 0.0000 31960.3959 -65336.8745 311.2256 -65112.1925 -65125.7944 310.3379 -249.9614 -250.0033 460329.2663 -93.0658 -94.2139 WRITING COORDINATES TO DCD FILE AT STEP 963000 WRITING COORDINATES TO RESTART FILE AT STEP 963000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 963000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 963000 431.331 246.979 -40.3408 246.979 -352.143 141.784 -40.3408 141.784 98.6329 GPRESSURE: 963000 378.877 265.659 -56.7961 266.867 -337.321 141.431 -34.2151 20.353 216.165 PRESSAVG: 963000 137.434 -114.932 -124.649 -114.932 -73.1892 66.0916 -124.649 66.0916 9.1616 GPRESSAVG: 963000 133.656 -104.841 -123.495 -120.075 -74.3438 63.2788 -120.1 67.5723 13.6934 TIMING: 963000 CPU: 6090.07, 0.0287635/step Wall: 6090.07, 0.0287635/step, 0.311605 hours remaining, 81948 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 963000 2864.1512 12603.7585 6651.8430 247.6084 -120952.3609 1393.9730 0.0000 0.0000 31876.8040 -65314.2228 310.4115 -65090.4329 -65097.4804 310.9896 59.2737 85.9072 460210.2507 24.4689 24.3353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 963000 PRESSURE: 963050 321.782 207.749 145.585 207.749 -165.281 205.722 145.585 205.722 -25.1674 GPRESSURE: 963050 289 107.59 191.51 61.6267 -55.0036 271.165 365.888 161.037 28.9925 PRESSAVG: 963050 -95.5106 81.658 -25.4494 81.658 -164.042 102.654 -25.4494 102.654 -30.3804 GPRESSAVG: 963050 -95.3817 68.1431 -15.5019 86.1966 -172.781 100.203 -33.5562 98.0396 -28.2756 ENERGY: 963050 2924.3389 12545.2205 6625.0518 260.6430 -120865.2362 1433.3371 0.0000 0.0000 31951.0131 -65125.6317 311.1342 -64902.9074 -64905.1142 310.8270 43.7779 87.6631 460256.3270 -96.6444 -98.8128 PRESSURE: 963100 -565.276 -279.016 -9.88226 -279.016 -309.591 -64.5197 -9.88226 -64.5197 36.8798 GPRESSURE: 963100 -513.2 -84.0144 136.099 -229.855 -319.498 145.516 102.933 58.7932 52.3968 PRESSAVG: 963100 21.671 42.3281 66.6297 42.3281 -101.395 44.1873 66.6297 44.1873 41.6392 GPRESSAVG: 963100 15.3009 49.6193 61.8523 34.6938 -95.5827 52.717 82.4516 59.9233 35.9621 ENERGY: 963100 2983.8874 12509.9093 6594.8500 256.2118 -120816.4632 1277.8529 0.0000 0.0000 31988.3843 -65205.3677 311.4981 -64979.3560 -64992.6278 311.3856 -279.3288 -260.1003 459701.0225 -12.6948 -14.7733 PRESSURE: 963150 -245.838 -90.9202 352.94 -90.9202 79.2054 -58.0511 352.94 -58.0511 -432.224 GPRESSURE: 963150 -220.937 -95.9402 288.245 -62.8278 52.7481 106.824 272.11 -199.922 -347.753 PRESSAVG: 963150 -75.0781 -112.128 91.238 -112.128 -64.8376 -54.1891 91.238 -54.1891 -63.9554 GPRESSAVG: 963150 -80.0851 -106.977 94.06 -106.006 -64.8254 -54.9886 88.1155 -56.3106 -62.9865 ENERGY: 963150 2961.4080 12513.4473 6559.1624 276.1008 -120624.4910 1087.0834 0.0000 0.0000 31860.8823 -65366.4067 310.2565 -65141.4469 -65150.8163 310.3496 -199.6188 -171.9808 459906.1084 -67.9570 -69.2990 PRESSURE: 963200 -54.1107 119.082 -362.543 119.082 -623.268 -252.226 -362.543 -252.226 285.988 GPRESSURE: 963200 -121.45 30.5712 -204.709 174.234 -384.061 -344.699 -176.844 -252.188 229.794 PRESSAVG: 963200 -141.122 15.5313 66.3216 15.5313 -183.429 -161.197 66.3216 -161.197 26.9284 GPRESSAVG: 963200 -145.326 7.5692 66.3084 12.2403 -180.989 -171.757 58.6462 -165.371 26.0024 ENERGY: 963200 2869.3021 12573.4397 6596.0310 273.1568 -120809.1160 1371.4842 0.0000 0.0000 31947.3056 -65178.3965 311.0981 -64958.4935 -64949.1484 310.4652 -130.4636 -91.9056 459427.8627 -99.2075 -100.1041 PRESSURE: 963250 63.6676 367.873 -68.7754 367.873 -15.589 -302.908 -68.7754 -302.908 -335.43 GPRESSURE: 963250 73.0499 285.958 -113.055 440.425 -54.295 -258.913 -46.8457 -192.645 -230.492 PRESSAVG: 963250 -10.7852 68.4213 -68.1717 68.4213 -118.95 -51.1262 -68.1717 -51.1262 -48.2618 GPRESSAVG: 963250 -11.8141 64.7821 -67.2363 76.218 -118.856 -48.5711 -62.1288 -34.0182 -48.0427 ENERGY: 963250 2887.2364 12503.4799 6624.3030 261.0811 -120697.2058 1319.1088 0.0000 0.0000 31896.5814 -65205.4152 310.6041 -64981.8694 -64985.9329 311.2891 -95.7837 -70.5789 460308.9703 -59.3325 -59.5711 PRESSURE: 963300 99.7568 139.309 228.879 139.309 -343.651 -189.04 228.879 -189.04 362.256 GPRESSURE: 963300 161.095 31.8031 136.319 66.2796 -276.141 -255.997 -86.3023 -175.814 265.175 PRESSAVG: 963300 102.22 56.0533 -86.4419 56.0533 -35.6252 -103.793 -86.4419 -103.793 77.4241 GPRESSAVG: 963300 108.446 59.6347 -83.9752 40.9513 -42.048 -105.02 -88.0968 -110.975 80.6128 ENERGY: 963300 2888.1929 12497.7008 6584.0193 255.2839 -120737.5359 1417.0295 0.0000 0.0000 31976.3481 -65118.9616 311.3809 -64897.3389 -64895.9856 310.8981 39.4538 50.0429 459576.3187 48.0064 49.0037 PRESSURE: 963350 130.482 -28.6037 107.548 -28.6037 -57.1398 51.0528 107.548 51.0528 -301.534 GPRESSURE: 963350 193.888 -239.529 151.721 124.804 6.24228 -66.7731 61.6427 96.8689 -292.073 PRESSAVG: 963350 -37.1257 4.12817 -94.9372 4.12817 -63.7229 -50.6148 -94.9372 -50.6148 7.40974 GPRESSAVG: 963350 -32.382 1.6186 -108.634 13.0794 -63.8575 -43.2616 -102.787 -66.3581 6.98942 ENERGY: 963350 2851.3417 12466.8974 6611.3326 266.6199 -120526.2393 1257.7462 0.0000 0.0000 32034.3954 -65037.9060 311.9461 -64819.0247 -64806.8305 310.4928 -76.0642 -30.6474 460122.2865 -31.1463 -29.7500 PRESSURE: 963400 -441.634 15.444 -242.341 15.444 -319.382 56.9994 -242.341 56.9994 -557.578 GPRESSURE: 963400 -430.5 -36.9611 -203.647 -43.228 -276.151 20.4597 -239.883 238.126 -522.941 PRESSAVG: 963400 -99.2798 9.71389 -14.8528 9.71389 46.9984 -147.014 -14.8528 -147.014 31.8255 GPRESSAVG: 963400 -102.153 9.65743 -14.5579 10.5543 53.5815 -157.011 -3.15752 -146.595 33.8057 ENERGY: 963400 2949.1403 12542.0460 6574.0594 264.8482 -120754.7686 1397.4529 0.0000 0.0000 31923.5982 -65103.6236 310.8672 -64878.7067 -64887.1377 311.5199 -439.5312 -409.8638 459785.8131 -6.8186 -4.9219 PRESSURE: 963450 -442.522 -27.2366 -428.996 -27.2366 -18.1511 -125.617 -428.996 -125.617 -219.295 GPRESSURE: 963450 -396.972 -3.54689 -519.146 68.6306 -44.5909 -135.704 -414.67 -79.7413 -157.644 PRESSAVG: 963450 -45.7591 47.2487 -134.592 47.2487 -214.659 -37.8833 -134.592 -37.8833 16.6904 GPRESSAVG: 963450 -45.7885 43.7152 -136.199 43.7445 -213.749 -37.5859 -137.875 -30.2396 15.9182 ENERGY: 963450 2919.4137 12506.6664 6600.6259 274.7387 -120462.8961 1160.6655 0.0000 0.0000 31952.5168 -65048.2691 311.1488 -64827.8802 -64820.0338 311.2386 -226.6558 -199.7355 460206.4875 -81.2427 -81.2066 PRESSURE: 963500 91.0109 -8.57894 -69.2409 -8.57894 -337.736 -11.2513 -69.2409 -11.2513 -171.34 GPRESSURE: 963500 122.705 -10.5901 -44.7764 -24.2373 -313.003 -92.9523 -27.3925 -42.1485 -203.266 PRESSAVG: 963500 -35.4085 -131.628 22.5277 -131.628 -62.8237 -105.116 22.5277 -105.116 -44.5257 GPRESSAVG: 963500 -30.5049 -128.781 29.4987 -126.27 -74.119 -89.7079 10.671 -110.702 -44.6215 TIMING: 963500 CPU: 6104.48, 0.028821/step Wall: 6104.48, 0.028821/step, 0.308224 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: 963500 2999.0330 12459.3902 6592.8440 260.1178 -120505.5182 1255.4108 0.0000 0.0000 31900.8045 -65037.9180 310.6453 -64816.5643 -64811.6596 310.5063 -139.3550 -131.1880 459901.0633 -47.5860 -49.7485 PRESSURE: 963550 -311.685 260.154 -106.239 260.154 -166.427 -32.5268 -106.239 -32.5268 0.708287 GPRESSURE: 963550 -303.502 249.921 -199.33 111.449 -108.545 -56.8471 -29.3075 85.4276 11.018 PRESSAVG: 963550 11.6711 -70.8482 -111.569 -70.8482 -97.429 53.1875 -111.569 53.1875 -12.4773 GPRESSAVG: 963550 10.073 -67.4697 -114.589 -82.2533 -89.1416 45.6248 -100.652 54.7472 -11.6567 ENERGY: 963550 3029.3432 12552.8710 6642.2530 268.4437 -120999.9927 1415.2955 0.0000 0.0000 32178.7925 -64912.9938 313.3523 -64688.1831 -64696.1561 312.5267 -159.1345 -133.6763 460112.1880 -32.7451 -30.2418 PRESSURE: 963600 285.247 -155.109 -79.6837 -155.109 102.42 23.9705 -79.6837 23.9705 520.848 GPRESSURE: 963600 348.99 -82.006 -18.8576 -174.649 211.672 -5.95967 -174.584 -40.3586 447.226 PRESSAVG: 963600 -84.9682 46.5795 -106.23 46.5795 -18.5914 57.1721 -106.23 57.1721 -7.51366 GPRESSAVG: 963600 -82.4515 49.3755 -104.152 47.6788 -23.9399 65.362 -115.343 51.2816 -6.31006 ENERGY: 963600 2861.7068 12425.7733 6666.9991 265.1460 -120648.3599 1632.0507 0.0000 0.0000 31773.5349 -65023.1491 309.4059 -64796.1910 -64812.5626 311.3231 302.8385 335.9625 460446.0359 -37.0244 -37.5671 PRESSURE: 963650 -854.463 -47.4057 169.467 -47.4057 133.582 -98.9979 169.467 -98.9979 290.359 GPRESSURE: 963650 -711.518 -106.386 209.207 -0.618052 39.8468 -100.098 123.18 -7.10656 257.226 PRESSAVG: 963650 99.9767 -57.0686 16.2857 -57.0686 48.9413 -45.7409 16.2857 -45.7409 -55.3104 GPRESSAVG: 963650 101.581 -48.8187 3.6783 -66.3775 42.3024 -42.0956 19.7974 -39.2668 -58.4418 ENERGY: 963650 2895.2278 12440.2281 6622.7741 261.1566 -120710.0066 1459.6060 0.0000 0.0000 32134.2845 -64896.7293 312.9189 -64674.5338 -64674.0757 311.7129 -143.5075 -138.1483 460471.1076 31.2026 28.4804 PRESSURE: 963700 125.127 140.284 -123.345 140.284 9.72456 127.509 -123.345 127.509 -190.004 GPRESSURE: 963700 87.5162 50.1718 -107.666 23.4812 8.87032 63.8039 -295.492 112.393 -78.569 PRESSAVG: 963700 22.4882 -61.939 -97.9793 -61.939 -16.1995 -67.2197 -97.9793 -67.2197 -9.59126 GPRESSAVG: 963700 15.5405 -70.3581 -90.3592 -56.7968 0.428433 -75.4114 -91.7967 -76.1837 -12.3698 ENERGY: 963700 2853.9489 12517.3073 6584.8601 278.6380 -120705.8093 1498.4264 0.0000 0.0000 32189.2262 -64783.4025 313.4539 -64560.8318 -64561.1785 313.3316 -18.3841 5.9392 460896.8971 -1.1009 1.1997 PRESSURE: 963750 -151.563 68.4133 -83.6033 68.4133 -179.582 266.765 -83.6033 266.765 -367.629 GPRESSURE: 963750 -81.2001 143.765 -121.012 -46.2573 -101.104 229.16 -171.866 155.471 -414.868 PRESSAVG: 963750 -64.6449 -35.1425 -201.744 -35.1425 -105.674 138.979 -201.744 138.979 11.7629 GPRESSAVG: 963750 -52.7071 -39.6456 -200.095 -36.104 -113.082 140.402 -204.375 148.983 9.04479 ENERGY: 963750 2892.5951 12536.8975 6604.2301 274.5305 -120544.7408 1402.3100 0.0000 0.0000 32047.2641 -64786.9136 312.0715 -64568.1545 -64552.8612 312.1547 -232.9244 -199.0572 460507.1856 -52.8519 -52.2480 PRESSURE: 963800 -24.7219 37.9085 -194.957 37.9085 -51.9024 41.4893 -194.957 41.4893 672.971 GPRESSURE: 963800 101.124 -38.377 -31.4102 121.179 8.68804 59.2769 -104.207 -2.82197 586.001 PRESSAVG: 963800 19.8225 -54.7641 117.425 -54.7641 -176.518 -49.9681 117.425 -49.9681 81.1531 GPRESSAVG: 963800 13.2752 -57.232 123.137 -46.2377 -172.195 -52.4125 105.818 -56.8647 84.8606 ENERGY: 963800 2901.0900 12476.1445 6663.6615 255.3636 -120580.7165 1548.1198 0.0000 0.0000 31887.5839 -64848.7532 310.5165 -64619.4118 -64646.0694 312.5366 198.7822 231.9376 460838.3789 -25.1807 -24.6865 PRESSURE: 963850 -668.159 126.594 114.799 126.594 14.7915 -369.303 114.799 -369.303 -179.389 GPRESSURE: 963850 -639.495 21.4124 127.352 95.5859 47.0985 -223.643 -58.5709 -368.15 -152.779 PRESSAVG: 963850 88.0959 -13.5337 -82.4945 -13.5337 -73.854 16.4616 -82.4945 16.4616 46.2577 GPRESSAVG: 963850 83.3491 -11.4878 -78.435 -18.8633 -76.4326 28.4447 -75.297 12.8069 45.9917 ENERGY: 963850 2970.8327 12461.2414 6596.5858 274.4376 -120597.1923 1408.9780 0.0000 0.0000 32064.7352 -64820.3817 312.2416 -64596.2144 -64602.8295 312.7724 -277.5855 -248.3920 460579.8433 20.1665 17.6361 PRESSURE: 963900 -109.076 -159.647 -303.181 -159.647 8.20923 -46.1847 -303.181 -46.1847 476.244 GPRESSURE: 963900 -87.292 -55.7931 -451.791 -192.941 -19.3603 -86.4628 -249.311 -139.685 488.646 PRESSAVG: 963900 -148.829 -34.6406 -30.9607 -34.6406 -291.729 33.6922 -30.9607 33.6922 -109.527 GPRESSAVG: 963900 -148.055 -25.4541 -39.7843 -53.2931 -293.312 28.73 -42.048 41.1353 -114.171 ENERGY: 963900 2893.1740 12553.9080 6611.8089 267.6445 -120466.3087 1284.2056 0.0000 0.0000 32130.0279 -64725.5397 312.8774 -64505.7280 -64497.0789 311.9901 125.1257 127.3311 459854.4502 -183.3617 -185.1795 PRESSURE: 963950 637.155 -247.275 281.737 -247.275 650.587 -86.5159 281.737 -86.5159 322.263 GPRESSURE: 963950 621.06 -254.527 220.126 -372.451 611.633 -146.462 231.598 -115.305 421.066 PRESSAVG: 963950 95.8101 -100.049 17.2079 -100.049 -53.0968 73.2364 17.2079 73.2364 36.956 GPRESSAVG: 963950 93.0774 -93.5821 4.67462 -90.2599 -60.9918 66.3652 18.9763 74.4327 44.2927 ENERGY: 963950 2864.7816 12503.0239 6580.5720 252.9955 -120507.2522 1533.4937 0.0000 0.0000 32090.7628 -64681.6228 312.4950 -64461.6608 -64449.6877 312.6266 536.6683 551.2528 459882.7091 26.5564 25.4594 WRITING COORDINATES TO DCD FILE AT STEP 964000 WRITING COORDINATES TO RESTART FILE AT STEP 964000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 964000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 964000 408.146 -124.957 -53.8437 -124.957 -76.5831 207.795 -53.8437 207.795 -105.682 GPRESSURE: 964000 471.135 -262.322 35.9304 -146.876 -128.136 212.767 -8.72863 215.112 -30.5377 PRESSAVG: 964000 228.914 11.7485 -121.41 11.7485 135.147 -24.6672 -121.41 -24.6672 50.8782 GPRESSAVG: 964000 228.705 2.60546 -111.64 9.37718 133.312 -31.5483 -121.47 -27.983 52.0468 TIMING: 964000 CPU: 6118.86, 0.0287653/step Wall: 6118.86, 0.0287653/step, 0.303634 hours remaining, 81944 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 964000 2892.8780 12495.9239 6555.5989 275.2997 -120555.4366 1564.7269 0.0000 0.0000 32082.8709 -64688.1382 312.4182 -64469.2859 -64453.5410 312.5134 75.2935 104.1537 460182.7396 138.3131 138.0215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 964000 PRESSURE: 964050 9.39353 35.5342 -181.079 35.5342 -186.798 151.338 -181.079 151.338 -406.861 GPRESSURE: 964050 70.9071 -12.104 -181.705 62.0082 -194.652 167.421 -277.916 188.751 -397.377 PRESSAVG: 964050 172.531 -28.0917 -216.926 -28.0917 39.6285 128.241 -216.926 128.241 25.1127 GPRESSAVG: 964050 174.661 -30.2374 -219.295 -19.8578 43.0949 130.217 -228.054 124.725 16.7616 ENERGY: 964050 2970.2204 12416.7121 6581.6067 268.3721 -120448.3093 1182.5368 0.0000 0.0000 32254.7786 -64774.0826 314.0922 -64548.8927 -64554.9619 312.3391 -194.7552 -173.7073 460446.3259 79.0907 78.1727 PRESSURE: 964100 -117.396 -23.6413 -204.688 -23.6413 -104.058 -176.154 -204.688 -176.154 -319.8 GPRESSURE: 964100 51.2861 8.91068 -104.911 -41.4848 -216.128 -95.8084 -111.291 -152.612 -291.537 PRESSAVG: 964100 -11.6719 10.7013 -117.795 10.7013 14.9376 91.0361 -117.795 91.0361 33.1295 GPRESSAVG: 964100 -11.8113 11.325 -125.641 13.7351 11.1413 93.9642 -113.022 92.8036 43.1644 ENERGY: 964100 2907.5592 12534.9807 6620.9927 251.1729 -120475.5610 1158.9514 0.0000 0.0000 32099.9946 -64901.9095 312.5849 -64682.5277 -64664.1615 312.5801 -180.4179 -152.1263 460659.0616 12.1317 14.1648 PRESSURE: 964150 49.2731 -184.826 -135.785 -184.826 -327.884 348.289 -135.785 348.289 -37.8793 GPRESSURE: 964150 -11.4722 -99.5485 -99.9464 -334.463 -151.586 108.668 -95.3125 355.251 -119.794 PRESSAVG: 964150 -126.298 -132.849 13.7839 -132.849 -210.559 47.685 13.7839 47.685 -93.4465 GPRESSAVG: 964150 -132.472 -142.142 7.95595 -134.269 -201.959 36.1652 21.1014 41.3133 -92.969 ENERGY: 964150 2894.0579 12475.5730 6568.2015 241.2188 -120355.6148 1255.3888 0.0000 0.0000 32045.4288 -64875.7460 312.0536 -64653.0424 -64650.3859 312.1619 -105.4968 -94.2838 460849.5145 -143.4347 -142.4665 PRESSURE: 964200 -251.469 -160.765 491.392 -160.765 -93.1501 -134.677 491.392 -134.677 171.087 GPRESSURE: 964200 -164.149 -198.642 350.544 17.4555 47.5273 -74.0291 604.89 -84.3637 45.4626 PRESSAVG: 964200 70.6564 -34.5573 -24.6908 -34.5573 -67.0292 6.25977 -24.6908 6.25977 23.7202 GPRESSAVG: 964200 70.6157 -28.9602 -20.7635 -43.6317 -60.0522 19.9005 -30.792 16.1063 22.0946 ENERGY: 964200 2937.9492 12529.1479 6579.1267 272.0201 -120447.8200 1219.1591 0.0000 0.0000 31923.1305 -64987.2866 310.8627 -64762.1796 -64768.5370 311.2942 -57.8440 -23.7198 460149.0309 9.1158 10.8861 PRESSURE: 964250 -294.962 -223.493 -205.224 -223.493 -3.7148 -410.257 -205.224 -410.257 -591.335 GPRESSURE: 964250 -284.783 -107.891 -105.876 -3.84233 -48.2688 -424.887 -180.597 -381.893 -467.067 PRESSAVG: 964250 66.3012 10.197 11.1195 10.197 -1.75814 -173.148 11.1195 -173.148 -47.0184 GPRESSAVG: 964250 66.9161 8.78849 10.734 19.7383 -5.51014 -175.011 12.6688 -177.146 -47.7059 ENERGY: 964250 2855.8115 12563.2270 6569.6969 241.8165 -120457.9191 1254.4472 0.0000 0.0000 31992.6324 -64980.2875 311.5395 -64757.2394 -64756.6924 312.0260 -296.6707 -266.7065 461188.6389 5.8416 4.5667 PRESSURE: 964300 60.4998 337.901 73.0787 337.901 378.949 142 73.0787 142 -108.942 GPRESSURE: 964300 64.0858 328.241 88.0565 303.103 491.52 148.239 -1.91408 268.214 -147.413 PRESSAVG: 964300 198.182 87.3271 -74.2901 87.3271 -31.9375 -53.5592 -74.2901 -53.5592 -57.1412 GPRESSAVG: 964300 194.686 85.8785 -75.4391 91.0334 -26.7642 -55.3012 -59.4661 -59.3438 -49.9374 ENERGY: 964300 2883.6933 12444.6827 6547.0457 252.7561 -120586.8809 1409.1298 0.0000 0.0000 31946.6091 -65102.9643 311.0913 -64883.0118 -64871.8722 311.6288 110.1690 136.0641 461096.2528 36.3679 39.3282 PRESSURE: 964350 551.177 -83.8073 156.509 -83.8073 438.434 -333.342 156.509 -333.342 -293.543 GPRESSURE: 964350 484.015 -40.1338 -110.836 -114.863 442.998 -382.192 175.549 -346.877 -199.398 PRESSAVG: 964350 20.999 1.97537 -100.708 1.97537 108.115 6.44515 -100.708 6.44515 -71.5073 GPRESSAVG: 964350 17.8084 1.87528 -94.8033 -8.16402 117.261 0.726104 -111.995 13.2166 -80.6808 ENERGY: 964350 2848.1753 12479.3888 6531.0252 253.0236 -120638.9209 1333.6897 0.0000 0.0000 32033.3547 -65160.2636 311.9360 -64940.4536 -64933.7996 311.5206 232.0225 242.5383 459886.4157 19.2023 18.1297 LDB: TIME 6137.14 LOAD: AVG 2.65238 MAX 2.78698 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.808249 LDB: TIME 6137.14 LOAD: AVG 2.65238 MAX 2.70072 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.808249 PRESSURE: 964400 -150.89 1.68218 285.087 1.68218 -87.949 -84.6491 285.087 -84.6491 -592.821 GPRESSURE: 964400 -158.645 120.918 315.973 90.8782 -77.0039 -143.998 150.541 -119.347 -540.628 PRESSAVG: 964400 9.07533 3.96077 13.0916 3.96077 -0.00424521 -22.1364 13.0916 -22.1364 -21.3354 GPRESSAVG: 964400 -2.43081 -3.41251 10.9914 -0.109724 2.31485 -17.8863 2.09889 -26.959 -13.4317 ENERGY: 964400 2888.7091 12497.8239 6580.1519 261.5561 -120324.3478 1147.3947 0.0000 0.0000 31793.2891 -65155.4230 309.5983 -64934.1091 -64933.9287 310.8532 -277.2201 -258.7592 459715.9965 -4.0881 -4.5159 PRESSURE: 964450 -96.9031 248.245 61.0073 248.245 -601.272 222.667 61.0073 222.667 -151.274 GPRESSURE: 964450 -50.4772 257.344 46.222 201.291 -582.088 281.347 122.51 106.758 -102.983 PRESSAVG: 964450 -62.6514 13.6722 -68.1188 13.6722 -68.3747 29.0995 -68.1188 29.0995 -68.6222 GPRESSAVG: 964450 -57.794 16.0172 -67.4204 27.5022 -73.1775 23.7106 -62.4415 29.8236 -75.2385 ENERGY: 964450 2976.9294 12463.2231 6557.4961 262.9762 -120673.9488 1339.7671 0.0000 0.0000 31900.6441 -65172.9128 310.6437 -64951.9795 -64952.6886 310.8663 -283.1496 -245.1826 459672.3973 -66.5494 -68.7367 PRESSURE: 964500 211.126 200.889 26.2523 200.889 -149.175 -53.3896 26.2523 -53.3896 68.4501 GPRESSURE: 964500 165.598 120.281 219.464 370.899 -100.213 -74.3834 -63.0924 -100.928 141.92 PRESSAVG: 964500 125.416 24.6388 -62.8203 24.6388 84.2993 128.993 -62.8203 128.993 84.9833 GPRESSAVG: 964500 127.046 26.3808 -62.2647 21.1716 83.4562 135.04 -52.083 127.971 86.8063 TIMING: 964500 CPU: 6133.32, 0.0289119/step Wall: 6133.32, 0.0289119/step, 0.301166 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: 964500 2916.3555 12385.3069 6527.2722 249.3273 -120477.5108 1211.1491 0.0000 0.0000 32029.6008 -65158.4989 311.8995 -64943.5425 -64922.5416 311.5750 43.4672 69.1018 459467.9955 98.2330 99.1030 PRESSURE: 964550 -271.498 224.554 11.8374 224.554 -467.377 130.325 11.8374 130.325 -203.923 GPRESSURE: 964550 -199.268 189.166 102.75 296.72 -457.706 145.03 -38.8159 117.611 -184.8 PRESSAVG: 964550 -149.287 -19.775 81.9291 -19.775 -168.482 -65.3056 81.9291 -65.3056 -1.02815 GPRESSAVG: 964550 -154.82 -14.6827 76.3214 -4.49822 -159.82 -53.074 91.5101 -64.0992 0.84734 ENERGY: 964550 2988.8699 12349.4714 6544.0398 241.3108 -120650.4980 1357.9057 0.0000 0.0000 31923.8805 -65245.0201 310.8700 -65022.6144 -65029.5658 310.7542 -314.2660 -280.5912 460086.3587 -106.2657 -104.5977 PRESSURE: 964600 -211.604 11.5362 269.249 11.5362 -10.448 -11.3299 269.249 -11.3299 324.321 GPRESSURE: 964600 69.997 -162.444 281.771 32.9894 -94.9133 -34.8438 145.472 -217.958 210.713 PRESSAVG: 964600 94.1089 14.2508 37.7457 14.2508 41.6786 107.81 37.7457 107.81 17.155 GPRESSAVG: 964600 105.703 16.2561 45.1588 -2.98252 35.4296 84.8197 20.6314 103.949 10.0001 ENERGY: 964600 2880.4225 12441.3189 6566.6592 278.6190 -120980.7505 1551.9823 0.0000 0.0000 32043.0267 -65218.7219 312.0302 -64999.7582 -64992.3029 311.2188 34.0895 61.9323 459712.8733 50.9808 50.3776 PRESSURE: 964650 559.819 163.575 167.355 163.575 9.87603 -349.554 167.355 -349.554 100.842 GPRESSURE: 964650 479.408 156.998 289.044 145.352 35.4215 -254.122 124.996 -130.002 203.301 PRESSAVG: 964650 77.7329 53.5582 26.7436 53.5582 -89.3856 18.05 26.7436 18.05 -45.5173 GPRESSAVG: 964650 69.9894 38.5744 22.1049 66.4338 -95.9433 21.5003 44.4781 28.1363 -31.865 ENERGY: 964650 2890.0390 12524.3532 6545.5310 247.5784 -120721.2514 1429.6112 0.0000 0.0000 32012.6239 -65071.5147 311.7341 -64848.0849 -64857.5157 311.5500 223.5123 239.3768 460512.4194 -19.0567 -19.2730 PRESSURE: 964700 -23.9035 113.861 -290.941 113.861 6.50681 247.204 -290.941 247.204 -252.129 GPRESSURE: 964700 -47.4669 110.569 -271.953 176.361 -28.2501 92.9551 -306.186 257.586 -160.629 PRESSAVG: 964700 4.00889 38.6176 0.913342 38.6176 -120.245 -4.04411 0.913342 -4.04411 40.1384 GPRESSAVG: 964700 7.54047 42.537 9.74775 35.8899 -112.029 -1.55319 -14.7588 2.7913 30.2908 ENERGY: 964700 2879.4605 12605.1251 6609.4913 243.0725 -120704.4743 1351.6664 0.0000 0.0000 31922.8835 -65092.7749 310.8603 -64868.7883 -64879.0344 311.4998 -89.8419 -78.7821 459968.5116 -25.3658 -24.7326 PRESSURE: 964750 231.644 -39.0753 14.5281 -39.0753 -173.423 181.999 14.5281 181.999 -369.743 GPRESSURE: 964750 242.938 37.112 -16.1024 -82.7073 -220.69 257.324 -66.0521 39.3038 -261.988 PRESSAVG: 964750 40.0806 27.4025 -12.4707 27.4025 -42.7311 99.5788 -12.4707 99.5788 -63.4405 GPRESSAVG: 964750 41.0825 37.288 -17.1205 14.7363 -47.9909 95.4538 -17.2857 86.3122 -55.7071 ENERGY: 964750 2925.1521 12456.1095 6599.0038 271.1871 -120875.7424 1331.0249 0.0000 0.0000 32156.8811 -65136.3840 313.1389 -64914.0359 -64915.3380 311.6155 -103.8410 -79.9131 459622.5239 -22.0303 -20.8719 PRESSURE: 964800 -25.3157 241.646 92.6457 241.646 -187.01 -377.688 92.6457 -377.688 -222.496 GPRESSURE: 964800 -76.6465 377.479 222.152 195.862 -103.326 -287.366 70.1276 -177.726 -149.158 PRESSAVG: 964800 8.05501 13.7165 110.472 13.7165 23.2145 -148.439 110.472 -148.439 30.7228 GPRESSAVG: 964800 4.97488 13.2319 106.218 19.3791 26.4847 -144.853 115.111 -138.298 31.505 ENERGY: 964800 2932.3872 12500.3026 6517.8554 268.1554 -120485.3252 1114.9185 0.0000 0.0000 32148.0598 -65003.6463 313.0530 -64783.8825 -64776.5140 312.1354 -144.9407 -109.7102 459579.6415 20.6641 20.9882 PRESSURE: 964850 -166.283 212.177 5.34212 212.177 253.258 338.45 5.34212 338.45 86.3424 GPRESSURE: 964850 51.7664 316.018 96.852 175.111 118.066 224.877 9.70994 123.681 52.2324 PRESSAVG: 964850 163.289 7.7119 40.9469 7.7119 3.26528 -153.633 40.9469 -153.633 -1.14265 GPRESSAVG: 964850 173.614 -6.24756 51.8086 11.8897 -2.61989 -157.543 38.0457 -156.46 -1.93292 ENERGY: 964850 2908.5204 12466.9602 6555.2046 254.8424 -120444.0765 1239.0239 0.0000 0.0000 32053.1778 -64966.3472 312.1290 -64742.0146 -64747.4392 311.6846 57.7724 74.0216 459676.1193 55.1371 56.3537 PRESSURE: 964900 -53.4887 159.068 -73.8367 159.068 -303.165 -146.098 -73.8367 -146.098 -197.286 GPRESSURE: 964900 -41.7188 95.5462 -74.683 216.147 -194.859 -203.052 -70.9103 -95.4503 -244.325 PRESSAVG: 964900 142.282 -10.7681 -21.6397 -10.7681 18.6649 59.3172 -21.6397 59.3172 91.8835 GPRESSAVG: 964900 138.436 -13.1638 -26.9255 -13.7128 26.1709 53.8662 -33.3104 51.4049 87.7628 ENERGY: 964900 2945.9906 12507.5165 6587.0904 257.4161 -120823.3726 1416.2133 0.0000 0.0000 31980.4498 -65128.6958 311.4208 -64903.4541 -64910.0748 311.7695 -184.6466 -160.3007 459494.1091 84.2768 84.1231 PRESSURE: 964950 195.812 -96.2755 91.5437 -96.2755 225.028 -113.206 91.5437 -113.206 -121.889 GPRESSURE: 964950 302.585 3.01704 3.23172 -149.165 169.104 -81.9836 216.925 -103.655 -33.7718 PRESSAVG: 964950 94.7526 69.0553 -114.291 69.0553 71.798 69.7266 -114.291 69.7266 -27.217 GPRESSAVG: 964950 91.8524 72.3151 -106.58 56.2386 61.4941 78.6784 -103.16 76.0915 -21.3436 ENERGY: 964950 2955.3080 12503.4755 6590.6722 266.0374 -120516.5090 1210.5959 0.0000 0.0000 31812.9227 -65177.4973 309.7895 -64950.4352 -64965.2841 311.1162 99.6504 145.9725 459240.5740 46.4445 44.0010 PRESSURE: 965000 -136.145 -272.355 83.9836 -272.355 -36.8113 168.597 83.9836 168.597 -16.3379 GPRESSURE: 965000 -80.9213 -180.279 142.789 -112.817 -42.9485 156.245 69.742 101.651 12.8477 PRESSAVG: 965000 40.3023 42.6613 2.66834 42.6613 -99.0772 11.2447 2.66834 11.2447 23.6038 GPRESSAVG: 965000 47.9456 40.1605 -0.89737 51.338 -98.1065 7.6273 6.78288 10.4782 15.3536 TIMING: 965000 CPU: 6147.77, 0.0288995/step Wall: 6147.77, 0.0288995/step, 0.297023 hours remaining, 81742 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 965000 2954.6245 12522.5876 6548.8188 245.1791 -120864.7201 1327.8305 0.0000 0.0000 32059.2843 -65206.3952 312.1885 -64983.0118 -64983.0159 311.7101 -63.0981 -37.0073 459495.5021 -11.7237 -11.6024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 965000 WRITING COORDINATES TO DCD FILE AT STEP 965000 WRITING COORDINATES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 965050 -398.946 299.157 -125.138 299.157 -203.378 92.9327 -125.138 92.9327 -176.666 GPRESSURE: 965050 -292.823 187.597 -34.3677 245.025 -220.614 60.125 139.994 99.0958 -181.46 PRESSAVG: 965050 198.143 114.154 25.208 114.154 108.939 31.2808 25.208 31.2808 -1.00069 GPRESSAVG: 965050 195.69 111.95 28.8891 98.559 110.514 18.7388 21.3182 24.0365 -0.113579 ENERGY: 965050 2895.9550 12450.6533 6554.0564 272.1482 -120767.9440 1305.6878 0.0000 0.0000 32022.2395 -65267.2038 311.8278 -65044.6309 -65043.2080 311.2468 -259.6634 -231.6322 459176.2131 102.0270 102.0302 PRESSURE: 965100 -123.33 103.928 121.411 103.928 372.334 -30.7179 121.411 -30.7179 241.541 GPRESSURE: 965100 5.62321 48.8685 206.08 141.119 248.869 54.8428 266.468 -49.3966 298.054 PRESSAVG: 965100 14.7849 -85.6854 16.6999 -85.6854 14.0514 -69.1851 16.6999 -69.1851 -92.4382 GPRESSAVG: 965100 12.7014 -86.393 3.16768 -78.7848 9.87016 -62.2022 34.302 -68.3893 -90.4181 ENERGY: 965100 2854.0191 12442.0019 6567.3814 266.5667 -120819.6278 1309.4833 0.0000 0.0000 32015.3081 -65364.8673 311.7603 -65144.8305 -65132.2281 310.5644 163.5149 184.1819 459204.3477 -21.2006 -22.6155 PRESSURE: 965150 -225.051 -185.443 199.856 -185.443 -209.804 76.1712 199.856 76.1712 235.66 GPRESSURE: 965150 -140.528 2.01707 61.3345 -209.484 -197.089 -8.4286 308.211 69.2609 204.787 PRESSAVG: 965150 126.788 78.6026 42.1954 78.6026 -88.512 9.14012 42.1954 9.14012 -39.3329 GPRESSAVG: 965150 133.779 73.0225 46.9272 86.0295 -89.3218 5.42092 29.0851 8.2512 -39.4863 ENERGY: 965150 2913.3480 12548.6452 6503.5752 255.4073 -120661.3377 1274.9851 0.0000 0.0000 31772.2633 -65393.1137 309.3935 -65173.4128 -65163.2009 310.3909 -66.3982 -44.2765 458742.3096 -0.3524 1.6569 PRESSURE: 965200 169.306 99.7279 353.007 99.7279 648.87 186.484 353.007 186.484 -170.778 GPRESSURE: 965200 137.242 39.6485 524.598 97.2393 571.449 261.668 316.929 147.118 42.1093 PRESSAVG: 965200 -49.1983 -15.1744 -3.37422 -15.1744 -52.6539 10.6936 -3.37422 10.6936 40.2664 GPRESSAVG: 965200 -51.6638 -15.3066 10.4598 -23.4075 -48.691 13.8169 -9.75669 10.9596 42.6722 ENERGY: 965200 2803.6252 12469.1502 6574.8944 258.4710 -120811.4153 1417.1705 0.0000 0.0000 31972.6028 -65315.5012 311.3444 -65092.3756 -65097.6398 311.0488 215.7994 250.2669 458532.7901 -20.5286 -19.2275 PRESSURE: 965250 -55.2194 -101.363 137.243 -101.363 -493.617 -128.436 137.243 -128.436 248.456 GPRESSURE: 965250 -73.3698 -3.90291 -39.0073 -25.0122 -384.529 -66.5186 196.749 -92.9066 209.207 PRESSAVG: 965250 -138.879 -11.5557 1.26623 -11.5557 22.8419 64.0731 1.26623 64.0731 -59.2468 GPRESSAVG: 965250 -131.613 -3.62493 -12.6325 1.40151 16.5165 65.4449 13.8391 65.3593 -58.5728 ENERGY: 965250 2899.5668 12520.7741 6542.4862 252.2827 -120814.7078 1203.1136 0.0000 0.0000 31954.1105 -65442.3740 311.1643 -65220.0301 -65221.0190 310.0449 -100.1269 -82.8974 457670.1716 -58.4279 -57.8898 PRESSURE: 965300 203.608 120.01 100.061 120.01 -352.313 -127.944 100.061 -127.944 31.2221 GPRESSURE: 965300 173.536 43.9245 85.5655 113.904 -325.3 -101.796 72.5098 -35.1814 53.6041 PRESSAVG: 965300 -6.45879 17.5657 -30.2022 17.5657 39.2226 51.6568 -30.2022 51.6568 38.5356 GPRESSAVG: 965300 -3.8503 11.3923 -31.2698 24.3279 49.5628 51.3138 -33.3636 43.6313 28.744 ENERGY: 965300 2922.6866 12476.4114 6641.7467 246.9262 -120663.6889 1221.0291 0.0000 0.0000 31657.1665 -65497.7225 308.2727 -65277.3658 -65268.5637 309.9403 -39.1608 -32.7199 457691.9532 23.7665 24.8188 PRESSURE: 965350 147.68 254.169 -142.33 254.169 215.761 204.704 -142.33 204.704 235.324 GPRESSURE: 965350 188.894 231.727 -98.7721 335.359 248.201 287.82 -168.766 79.7697 268.114 PRESSAVG: 965350 -191.079 52.8549 56.5546 52.8549 -89.2391 161.978 56.5546 161.978 -42.2856 GPRESSAVG: 965350 -183.949 58.5419 52.0201 46.6868 -102.914 161.301 50.2496 157.898 -29.8914 ENERGY: 965350 2896.7852 12460.7799 6566.6379 271.7661 -120995.6793 1440.6241 0.0000 0.0000 31784.2403 -65574.8459 309.5102 -65353.1595 -65350.3741 309.3912 199.5885 235.0696 457922.2255 -107.5347 -105.5847 PRESSURE: 965400 135.328 178.959 -221.811 178.959 -447.684 -34.1411 -221.811 -34.1411 -198.064 GPRESSURE: 965400 155.451 -19.2206 -215.15 231.051 -346.157 -138.592 -158.825 -12.3257 -300.168 PRESSAVG: 965400 164.683 70.0261 -57.8859 70.0261 -99.9339 21.5666 -57.8859 21.5666 34.0991 GPRESSAVG: 965400 154.874 74.3437 -46.9341 72.4731 -87.5526 17.2495 -44.766 20.2231 33.3257 ENERGY: 965400 2880.5375 12406.2138 6574.6052 289.2158 -120945.7719 1248.7626 0.0000 0.0000 31959.4712 -65586.9659 311.2165 -65367.3492 -65360.3005 309.4796 -170.1399 -163.6245 458985.3064 32.9495 33.5492 PRESSURE: 965450 -65.3819 203.376 -109.147 203.376 81.4729 6.55719 -109.147 6.55719 -262.98 GPRESSURE: 965450 20.4996 212.97 8.41623 72.2214 35.6721 74.127 -125.856 21.579 -212.584 PRESSAVG: 965450 68.6797 62.9 -49.7141 62.9 -22.5687 -14.4599 -49.7141 -14.4599 -103.963 GPRESSAVG: 965450 66.2009 59.5729 -57.2608 71.2394 -16.263 -6.54535 -60.3235 -25.0475 -108.182 ENERGY: 965450 2799.4853 12437.0109 6556.7638 269.0841 -120583.4345 1278.6445 0.0000 0.0000 31624.4948 -65617.9511 307.9546 -65394.7109 -65402.5093 308.7829 -82.2964 -52.1374 458850.1077 -19.2840 -19.4148 PRESSURE: 965500 -136.482 -49.5416 66.8164 -49.5416 -405.434 -50.9515 66.8164 -50.9515 197.631 GPRESSURE: 965500 -179.836 24.6996 -26.5761 -4.9213 -225.089 121.632 55.0419 -196.916 96.9979 PRESSAVG: 965500 -240.16 -55.2843 33.6214 -55.2843 -87.8407 138.901 33.6214 138.901 -31.4687 GPRESSAVG: 965500 -236.154 -35.2291 38.2308 -66.3051 -97.0755 137.947 33.5467 146.754 -27.2964 TIMING: 965500 CPU: 6162.21, 0.0288897/step Wall: 6162.21, 0.0288897/step, 0.29291 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: 965500 2879.5316 12468.8441 6599.2901 267.9697 -120708.7317 1172.3891 0.0000 0.0000 31852.9773 -65467.7298 310.1795 -65248.7985 -65240.0635 309.0176 -114.7616 -102.6426 458278.1193 -119.8231 -120.1755 PRESSURE: 965550 -113.893 203.935 -161.504 203.935 327.804 71.672 -161.504 71.672 208.996 GPRESSURE: 965550 -147.493 -8.82325 -266.882 177.867 501.682 130.763 -150.868 27.9267 119.47 PRESSAVG: 965550 96.557 128.63 -4.15065 128.63 232.878 -47.1598 -4.15065 -47.1598 75.0317 GPRESSAVG: 965550 95.5794 97.9921 3.6093 140.715 235.194 -40.4528 -4.98658 -65.6434 69.2767 ENERGY: 965550 2837.9617 12387.3829 6565.9981 252.0804 -120844.8169 1409.6801 0.0000 0.0000 32036.1995 -65355.5142 311.9637 -65133.5208 -65132.6483 310.1727 140.9692 157.8864 458757.7613 134.8221 133.3501 PRESSURE: 965600 48.3694 156.427 81.5094 156.427 281.019 122.349 81.5094 122.349 187.382 GPRESSURE: 965600 79.0702 231.926 70.3551 138.218 290.988 214.384 120.121 -20.379 222.142 PRESSAVG: 965600 63.812 22.2098 153.124 22.2098 209.08 11.9362 153.124 11.9362 12.8979 GPRESSAVG: 965600 62.565 33.2286 144.891 10.2237 206.733 -12.1295 158.854 20.3568 15.8896 ENERGY: 965600 2893.6678 12414.7865 6604.6390 260.4660 -121331.0156 1619.6741 0.0000 0.0000 32161.6901 -65376.0923 313.1857 -65152.2919 -65158.3642 311.2834 172.2569 197.4003 457727.8020 95.2632 95.0626 PRESSURE: 965650 122.522 140.212 40.494 140.212 309.296 -66.5692 40.494 -66.5692 76.3224 GPRESSURE: 965650 230.727 164.393 49.63 -27.3488 325.913 129.113 -15.8055 -80.146 30.243 PRESSAVG: 965650 151.919 8.75329 -35.0766 8.75329 201.589 141.349 -35.0766 141.349 119.262 GPRESSAVG: 965650 150.77 3.05565 -31.6338 5.49202 204.758 150.385 -41.4759 145.84 117.765 ENERGY: 965650 2888.5647 12455.4215 6587.9042 265.5702 -121004.1969 1561.5704 0.0000 0.0000 31891.9406 -65353.2251 310.5589 -65133.4727 -65123.7575 311.4937 169.3802 195.6276 458390.9809 157.5901 157.7643 PRESSURE: 965700 160.737 34.656 -104.112 34.656 6.72045 -86.3457 -104.112 -86.3457 -165.389 GPRESSURE: 965700 133.637 203.315 -112.309 -67.2416 44.9441 -7.54232 -37.9498 24.1514 -120.705 PRESSAVG: 965700 187.93 -55.804 52.0954 -55.804 48.9922 103.326 52.0954 103.326 16.2904 GPRESSAVG: 965700 186.925 -58.3505 49.5371 -46.3372 43.7488 100.343 61.9239 98.696 22.6963 ENERGY: 965700 2836.6073 12467.6748 6563.9995 270.7440 -120986.8756 1408.3838 0.0000 0.0000 31954.1549 -65485.3113 311.1648 -65261.5803 -65266.6147 310.9399 0.6892 19.2918 458900.1360 84.4043 84.4568 PRESSURE: 965750 37.5096 -214.399 376.92 -214.399 -490.376 -209.624 376.92 -209.624 -100.794 GPRESSURE: 965750 70.3994 -67.8699 349.582 -290.651 -425.468 -178.928 293.379 -267.115 -132.54 PRESSAVG: 965750 -45.5589 -51.6199 -13.774 -51.6199 -149.953 29.2291 -13.774 29.2291 -72.9102 GPRESSAVG: 965750 -42.57 -47.3534 -10.7592 -54.0417 -142.418 27.2251 -17.3019 33.8886 -76.7524 ENERGY: 965750 2930.7251 12536.7971 6586.8642 263.0329 -120700.1915 1167.4042 0.0000 0.0000 31719.0699 -65496.2981 308.8756 -65274.5274 -65274.7974 310.0156 -184.5535 -162.5361 459312.6637 -89.4740 -87.2467 PRESSURE: 965800 88.4825 -91.7105 -24.4954 -91.7105 -32.4081 229.344 -24.4954 229.344 132.433 GPRESSURE: 965800 83.659 -41.3296 155.846 -16.5388 154.583 157.515 -9.63461 289.745 -31.2988 PRESSAVG: 965800 -118.875 -82.7412 123.272 -82.7412 -95.331 -30.9318 123.272 -30.9318 15.0595 GPRESSAVG: 965800 -111.854 -79.6472 127.286 -73.8931 -102.216 -30.7349 121.278 -30.4168 17.3035 ENERGY: 965800 2884.9602 12478.9709 6573.7331 250.9052 -120960.2344 1199.1137 0.0000 0.0000 32003.2757 -65569.2757 311.6431 -65349.9107 -65340.8777 309.2045 62.8357 68.9810 458363.4941 -66.3820 -65.5886 PRESSURE: 965850 -94.3309 287.638 -546.916 287.638 -175.169 -303.206 -546.916 -303.206 -161.676 GPRESSURE: 965850 -79.7902 216.368 -501.181 147.445 -161.317 -351.37 -349.954 -140.853 -123.594 PRESSAVG: 965850 -142.094 8.39332 -42.9987 8.39332 -35.7416 58.2445 -42.9987 58.2445 -59.8367 GPRESSAVG: 965850 -146.455 4.3328 -36.1617 4.09357 -30.4967 57.8684 -40.8748 62.645 -62.872 ENERGY: 965850 2893.9864 12455.3346 6542.9453 278.0512 -120619.9234 1143.9595 0.0000 0.0000 31799.8277 -65505.8187 309.6620 -65280.8664 -65290.8562 309.9367 -143.7254 -121.5671 458245.5615 -79.2242 -79.9412 PRESSURE: 965900 -220.317 93.2481 16.6493 93.2481 112.538 -258.07 16.6493 -258.07 372.193 GPRESSURE: 965900 -241.502 81.3261 -126.96 105.65 227.105 -222.911 99.3779 -321.557 302.102 PRESSAVG: 965900 -130.763 -37.2526 -13.3401 -37.2526 -119.254 -57.642 -13.3401 -57.642 22.1509 GPRESSAVG: 965900 -134.933 -43.1822 -34.9616 -34.8495 -121.428 -61.1621 -6.34152 -63.373 27.4496 ENERGY: 965900 2806.3390 12457.5600 6537.7709 242.5563 -120578.9333 1229.9760 0.0000 0.0000 31642.3104 -65662.4208 308.1281 -65442.4459 -65432.4848 309.1340 88.1377 95.9016 458446.0498 -75.9554 -76.3038 PRESSURE: 965950 -110.002 244.926 63.1554 244.926 229.734 -210.896 63.1554 -210.896 -204.491 GPRESSURE: 965950 -73.1356 244.74 191.764 162.455 321.864 -204.791 -47.708 -147.29 -271.915 PRESSAVG: 965950 -237.66 76.3746 -70.4816 76.3746 84.798 36.5748 -70.4816 36.5748 32.1563 GPRESSAVG: 965950 -235.446 87.6463 -61.9787 82.9533 80.7927 44.0865 -78.1539 36.0567 29.7926 ENERGY: 965950 2855.6829 12338.9944 6567.0979 250.7797 -120801.3460 1312.6322 0.0000 0.0000 31861.9464 -65614.2124 310.2669 -65388.8132 -65403.3174 309.3504 -28.2529 -7.7287 458286.8115 -40.2352 -41.6203 WRITING COORDINATES TO DCD FILE AT STEP 966000 WRITING COORDINATES TO RESTART FILE AT STEP 966000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 966000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 966000 175.756 -6.45623 -104.346 -6.45623 -327.966 -530.842 -104.346 -530.842 -343.763 GPRESSURE: 966000 164.863 45.1857 -58.6541 82.504 -374.667 -445.356 -33.1672 -441.006 -222.103 PRESSAVG: 966000 -44.1321 -32.1058 -30.4788 -32.1058 126.848 2.50119 -30.4788 2.50119 -43.0586 GPRESSAVG: 966000 -44.245 -35.0115 -28.1771 -38.6531 126.528 -0.653797 -20.5336 7.54947 -42.7886 TIMING: 966000 CPU: 6176.72, 0.0290076/step Wall: 6176.72, 0.0290076/step, 0.290076 hours remaining, 81814 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 966000 2904.5497 12446.3314 6471.7899 271.9279 -120970.6510 1388.2713 0.0000 0.0000 31845.6892 -65642.0915 310.1086 -65423.3184 -65414.2590 309.3513 -165.3244 -143.9693 458992.0994 13.2191 13.1648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 966000 PRESSURE: 966050 119.88 112.696 165.613 112.696 120.701 12.33 165.613 12.33 132.903 GPRESSURE: 966050 149.081 29.0291 34.3856 162.69 119.421 10.417 262.496 -167.275 219.914 PRESSAVG: 966050 225.571 21.5164 -86.3947 21.5164 42.0373 -106.472 -86.3947 -106.472 -37.9851 GPRESSAVG: 966050 231.443 22.5813 -83.1523 28.2183 34.8441 -105.462 -88.7917 -104.634 -36.7304 ENERGY: 966050 2833.2605 12386.3548 6609.4574 243.6744 -120697.4018 1362.2679 0.0000 0.0000 31718.3922 -65543.9947 308.8690 -65325.1321 -65317.1483 309.5148 124.4944 162.8056 459028.9539 76.5411 76.5189 PRESSURE: 966100 40.378 258.861 99.7866 258.861 -238.771 -37.0853 99.7866 -37.0853 -200.57 GPRESSURE: 966100 83.1202 184.934 -35.7188 171.172 -250.2 -113.526 95.8989 -130.445 -248.548 PRESSAVG: 966100 -122.843 44.5986 2.75351 44.5986 -77.8507 38.6205 2.75351 38.6205 18.902 GPRESSAVG: 966100 -118.713 45.5183 -11.5316 36.2504 -78.2006 40.0052 7.54375 32.2649 15.718 ENERGY: 966100 2904.4226 12392.1748 6523.3893 254.2817 -120923.1418 1361.4928 0.0000 0.0000 31888.0703 -65599.3102 310.5213 -65378.7948 -65379.1289 309.8497 -132.9877 -138.5427 459036.5140 -60.5971 -60.3987 PRESSURE: 966150 -7.97714 132.48 -212.035 132.48 84.7955 72.7439 -212.035 72.7439 94.5138 GPRESSURE: 966150 -31.9265 89.5125 -166.462 141.135 129.399 205.937 -102.162 114.939 139.625 PRESSAVG: 966150 14.9155 12.4167 -180.57 12.4167 38.2867 -32.5628 -180.57 -32.5628 -28.8155 GPRESSAVG: 966150 8.42833 10.4705 -179.947 10.9142 42.3574 -29.1076 -187.727 -21.6687 -35.6443 ENERGY: 966150 2867.7322 12384.7222 6545.2205 285.4084 -120920.3709 1287.2117 0.0000 0.0000 31845.1434 -65704.9325 310.1032 -65487.7437 -65477.2426 309.3563 57.1107 79.0327 459147.1332 8.1289 5.0471 PRESSURE: 966200 -844.05 -251.007 23.8726 -251.007 -35.5269 273.924 23.8726 273.924 -241.053 GPRESSURE: 966200 -892.228 -259.49 -121.245 -194.151 99.0085 202.242 127.041 123.798 -213.495 PRESSAVG: 966200 -176.243 90.6754 47.0337 90.6754 -71.0041 144.345 47.0337 144.345 -52.3844 GPRESSAVG: 966200 -179.951 82.3234 57.8261 99.5296 -75.5223 146.18 42.0802 139.331 -49.2408 ENERGY: 966200 2868.0775 12378.9031 6599.6271 261.3163 -120682.5532 1017.3424 0.0000 0.0000 31746.1177 -65811.1690 309.1389 -65591.0884 -65589.8637 309.0361 -373.5433 -335.5717 459015.3909 -99.8773 -101.5715 PRESSURE: 966250 -136.512 82.8077 160.314 82.8077 -346.498 447.271 160.314 447.271 -814.432 GPRESSURE: 966250 -148.672 105.308 -11.0702 104.279 -286.979 291.201 178.15 424.756 -783.182 PRESSAVG: 966250 -48.138 -193.504 17.1592 -193.504 40.3067 59.2288 17.1592 59.2288 -24.5068 GPRESSAVG: 966250 -50.3353 -193.535 1.67999 -181.095 39.685 51.7763 11.2464 52.3076 -25.4031 ENERGY: 966250 2802.6680 12450.5686 6553.7209 279.7176 -120911.6541 1199.8345 0.0000 0.0000 31696.1593 -65928.9853 308.6525 -65712.0834 -65699.4071 308.4247 -432.4806 -406.2776 459691.0105 -10.7794 -12.0178 PRESSURE: 966300 -24.4226 -232.386 -30.9195 -232.386 236.503 98.4935 -30.9195 98.4935 430.896 GPRESSURE: 966300 -2.35131 -153.735 -26.4372 -299.271 317.972 149.358 -117.543 -24.7458 394.363 PRESSAVG: 966300 -127.384 16.3756 -32.179 16.3756 -86.9678 112.729 -32.179 112.729 -67.3311 GPRESSAVG: 966300 -123.309 18.1473 -25.4728 22.3366 -90.2533 113.958 -42.3304 114.181 -69.3113 ENERGY: 966300 2839.6740 12351.0678 6506.8581 263.2219 -120903.7426 1303.1283 0.0000 0.0000 31712.5126 -65927.2799 308.8117 -65710.9026 -65696.1453 308.1282 214.3253 236.6612 459435.4739 -93.8945 -94.2912 PRESSURE: 966350 -29.9913 -158.24 -110.21 -158.24 -155.406 97.1305 -110.21 97.1305 -135.447 GPRESSURE: 966350 75.7937 -156.73 -40.607 -139.08 -74.0826 172.738 -168.837 156.592 -168.193 PRESSAVG: 966350 113.018 -81.5359 -17.5555 -81.5359 101.343 -1.92627 -17.5555 -1.92627 -12.4648 GPRESSAVG: 966350 108.016 -82.203 -19.3748 -85.3209 98.567 4.78239 -10.0586 -8.5211 -9.08569 ENERGY: 966350 2868.5453 12299.7503 6560.0324 256.1401 -121113.2949 1466.7233 0.0000 0.0000 31737.9475 -65924.1560 309.0594 -65702.9156 -65705.7905 309.1960 -106.9481 -55.4939 459154.2039 67.2990 65.8325 PRESSURE: 966400 147.847 -52.855 -99.9299 -52.855 -197.627 -163.058 -99.9299 -163.058 -38.0564 GPRESSURE: 966400 146.403 -80.7285 -133.83 -58.8816 -154.836 -112.362 -131.071 -226.932 -5.66564 PRESSAVG: 966400 101.23 -136.594 109.499 -136.594 277.445 24.6028 109.499 24.6028 -62.8206 GPRESSAVG: 966400 106.676 -130.87 104.657 -146.328 276.937 22.7644 108.125 17.5462 -60.754 ENERGY: 966400 2944.5128 12342.3009 6554.2916 266.4600 -121168.5756 1567.2746 0.0000 0.0000 31712.2519 -65781.4839 308.8092 -65560.0459 -65564.7504 309.0034 -29.2787 -4.6996 459338.9580 105.2848 107.6198 PRESSURE: 966450 -346.501 -212.698 345.282 -212.698 -425.205 -21.2541 345.282 -21.2541 472.824 GPRESSURE: 966450 -310.029 -144.406 304.122 -92.4752 -303.631 -139.117 426.007 -12.0855 325.888 PRESSAVG: 966450 19.2428 76.8936 118.718 76.8936 78.8648 -19.4495 118.718 -19.4495 33.1259 GPRESSAVG: 966450 25.8569 72.5496 133.497 75.8618 79.2807 -23.1171 117.644 -8.65568 21.6282 ENERGY: 966450 2926.4208 12376.9203 6612.4507 264.7362 -120821.0676 1205.0091 0.0000 0.0000 31813.3080 -65622.2226 309.7932 -65397.1605 -65412.2402 310.0635 -99.6273 -95.9238 459565.1032 43.7445 42.2553 PRESSURE: 966500 -83.7299 -155.27 273.624 -155.27 -154.69 180.937 273.624 180.937 -225.094 GPRESSURE: 966500 -28.2339 2.67855 300.12 -51.5539 -264.249 78.5013 156.323 113.042 -99.5398 PRESSAVG: 966500 -129.846 -5.82748 39.7453 -5.82748 -175.563 -55.1259 39.7453 -55.1259 -21.9843 GPRESSAVG: 966500 -131.624 2.26578 28.8857 1.12944 -179.796 -56.1854 47.6726 -59.0392 -19.3668 TIMING: 966500 CPU: 6191.19, 0.0289449/step Wall: 6191.19, 0.0289449/step, 0.285429 hours remaining, 81663 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 966500 2837.6157 12388.2308 6578.8795 264.2070 -120928.9690 1363.4813 0.0000 0.0000 31828.5726 -65667.9822 309.9419 -65447.2539 -65446.0627 309.8068 -154.5046 -130.6743 458639.0771 -109.1310 -110.2624 PRESSURE: 966550 276.819 24.7415 -309.457 24.7415 510.95 55.8382 -309.457 55.8382 -111.64 GPRESSURE: 966550 284.658 -3.20322 -300.604 80.6176 536.243 -20.1766 -100.59 -37.6875 0.170722 PRESSAVG: 966550 -134.634 -21.1849 63.589 -21.1849 -128.418 8.37889 63.589 8.37889 -98.7089 GPRESSAVG: 966550 -135.745 -31.6025 54.6965 -19.2421 -131.362 7.52286 56.5817 12.6221 -91.254 ENERGY: 966550 2833.4989 12269.9339 6542.5213 262.4899 -120923.6751 1447.1692 0.0000 0.0000 31938.1407 -65629.9212 311.0088 -65411.4833 -65402.5675 310.4628 225.3763 273.6904 458329.8823 -120.5868 -119.4539 PRESSURE: 966600 695.483 22.956 -118.986 22.956 -422.041 74.6185 -118.986 74.6185 -429.307 GPRESSURE: 966600 704.255 23.0382 -153.885 10.9828 -339.669 227.026 -117.643 91.5482 -438.265 PRESSAVG: 966600 196.802 7.85272 -24.9441 7.85272 144.026 143.107 -24.9441 143.107 55.7539 GPRESSAVG: 966600 200.358 13.5175 -19.8107 7.94393 148.02 155.821 -20.524 141.473 47.104 ENERGY: 966600 2928.1931 12393.9612 6541.7925 238.3631 -120912.9660 1442.3823 0.0000 0.0000 31872.2035 -65496.0703 310.3667 -65275.1906 -65277.7656 310.2579 -51.9551 -24.5597 458675.5037 132.1941 131.8273 PRESSURE: 966650 -87.6157 -12.9931 -40.3144 -12.9931 -722.04 161.029 -40.3144 161.029 -358.59 GPRESSURE: 966650 -39.1217 52.042 -150.953 7.67124 -696.158 138.709 11.7001 -3.07737 -304.992 PRESSAVG: 966650 110.13 42.7001 50.069 42.7001 -98.7719 18.5218 50.069 18.5218 125.518 GPRESSAVG: 966650 106.911 39.2229 53.5218 38.2069 -101.909 16.9602 43.4075 23.0525 128.028 ENERGY: 966650 2876.8695 12459.7021 6538.4765 238.3586 -120582.7788 1023.2475 0.0000 0.0000 32062.6320 -65383.4925 312.2211 -65161.9195 -65166.4930 310.3722 -389.4153 -346.7573 459056.6341 45.6254 44.3431 PRESSURE: 966700 -90.5291 13.0888 -80.8671 13.0888 529.216 215.749 -80.8671 215.749 265.63 GPRESSURE: 966700 10.2565 25.8913 -60.1214 43.1931 431.935 318.565 138.978 163.795 297.475 PRESSAVG: 966700 -30.2521 -29.4142 -58.2486 -29.4142 -91.3597 38.1316 -58.2486 38.1316 -95.5238 GPRESSAVG: 966700 -23.0102 -23.7632 -54.2003 -26.5915 -101.408 39.6401 -48.6009 35.1385 -94.9777 ENERGY: 966700 2833.1744 12396.5229 6483.8908 255.2749 -120727.6961 1320.6889 0.0000 0.0000 31910.1217 -65528.0224 310.7360 -65312.2603 -65291.2977 310.3603 234.7721 246.5554 458422.6193 -72.3785 -73.1319 PRESSURE: 966750 204.924 345.492 -39.3878 345.492 -169.298 -24.0646 -39.3878 -24.0646 -338.509 GPRESSURE: 966750 110.658 405.548 -188.662 393.751 -13.4082 -25.6273 151.001 -0.06153 -344.589 PRESSAVG: 966750 67.6448 70.9904 -44.8122 70.9904 -29.151 -46.5469 -44.8122 -46.5469 -58.9227 GPRESSAVG: 966750 60.4999 71.5496 -49.7601 63.9781 -24.9705 -36.0592 -45.569 -38.6046 -51.5408 ENERGY: 966750 2832.4997 12490.4399 6563.1053 268.5410 -120452.6118 1033.7787 0.0000 0.0000 31735.3002 -65528.9470 309.0336 -65309.2438 -65308.5743 309.7452 -100.9611 -82.4463 458431.3527 -6.8097 -5.3371 PRESSURE: 966800 -43.6527 129.346 -174.102 129.346 37.6832 231.151 -174.102 231.151 31.2317 GPRESSURE: 966800 -16.7877 65.8611 -119.225 52.7347 80.2777 187.682 -176.524 325.378 69.0155 PRESSAVG: 966800 20.1684 73.8824 -33.1407 73.8824 -82.2682 5.05622 -33.1407 5.05622 20.1816 GPRESSAVG: 966800 20.6482 77.8609 -31.9058 70.3888 -78.5052 -3.46645 -37.9652 5.52494 20.4303 ENERGY: 966800 2960.3729 12398.5697 6565.7283 271.9385 -120967.4015 1424.0346 0.0000 0.0000 31849.4621 -65497.2954 310.1453 -65274.3837 -65282.2290 310.3523 8.4207 44.1685 458397.9534 -13.9727 -12.4756 PRESSURE: 966850 259.324 -99.066 -184.385 -99.066 6.29106 -92.1668 -184.385 -92.1668 -47.4173 GPRESSURE: 966850 348.821 -60.8066 -319.851 -172.542 -54.2452 3.5281 -120.931 -112.761 13.4468 PRESSAVG: 966850 71.6248 -28.61 55.7473 -28.61 -132.92 -37.1403 55.7473 -37.1403 98.395 GPRESSAVG: 966850 80.4503 -24.9015 52.1756 -29.7582 -143.738 -39.7547 68.2498 -31.6914 98.1262 ENERGY: 966850 2835.3368 12462.1973 6537.0933 263.8064 -120828.8633 1350.7423 0.0000 0.0000 31843.1685 -65536.5187 310.0840 -65316.3657 -65311.8005 310.2984 72.7326 102.6743 459358.4759 12.3667 11.6129 PRESSURE: 966900 -181.99 -56.0765 -117.716 -56.0765 -181.095 -93.075 -117.716 -93.075 -25.4397 GPRESSURE: 966900 -218.03 -23.2922 -164.925 -74.2333 -37.4399 -16.1115 -230.69 -69.0339 -7.53174 PRESSAVG: 966900 130.202 78.471 -88.9327 78.471 42.1123 -120.99 -88.9327 -120.99 -14.957 GPRESSAVG: 966900 128.495 72.6688 -82.7092 92.5026 53.0162 -116.699 -90.8938 -118.975 -18.3517 ENERGY: 966900 2861.8323 12489.6052 6569.3910 262.0023 -120956.8748 1454.1504 0.0000 0.0000 31746.9285 -65572.9652 309.1468 -65352.8841 -65350.2050 310.0019 -129.5084 -87.6673 459009.1510 52.4523 54.3866 PRESSURE: 966950 -243.204 -98.2671 56.8457 -98.2671 -221.421 168.175 56.8457 168.175 -221.591 GPRESSURE: 966950 -182.943 -116.304 106.01 -130.741 -165.754 131.103 -64.4195 31.0947 -240.727 PRESSAVG: 966950 24.2653 -80.7478 -72.8667 -80.7478 28.2194 140.08 -72.8667 140.08 -50.0199 GPRESSAVG: 966950 20.01 -84.5996 -66.9089 -74.6872 29.8334 143.526 -79.6529 130.429 -56.132 ENERGY: 966950 2882.6560 12425.6453 6544.2338 282.1744 -120928.7419 1345.6396 0.0000 0.0000 31895.1821 -65553.2107 310.5905 -65332.8310 -65331.4655 310.6577 -228.7386 -196.4744 458414.6761 0.8216 -2.0962 PRESSURE: 967000 -122.579 207.068 -84.4894 207.068 -319.137 257.052 -84.4894 257.052 -535.303 GPRESSURE: 967000 -34.1927 286.004 -129.063 17.668 -363.296 270.381 -77.8918 180.658 -477.583 PRESSAVG: 967000 91.4379 68.8665 24.8616 68.8665 -63.5959 146.622 24.8616 146.622 17.6713 GPRESSAVG: 967000 91.9925 72.9771 9.51136 67.3649 -75.9969 141.893 35.0555 147.463 23.9702 TIMING: 967000 CPU: 6205.64, 0.0289083/step Wall: 6205.64, 0.0289083/step, 0.281053 hours remaining, 81785 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 967000 2903.2766 12483.7037 6542.1300 265.3453 -120667.0143 1064.9130 0.0000 0.0000 31743.6181 -65664.0276 309.1146 -65441.6386 -65445.8894 309.1088 -325.6728 -291.6906 458735.1323 15.1711 13.3220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 967000 WRITING COORDINATES TO DCD FILE AT STEP 967000 WRITING COORDINATES TO RESTART FILE AT STEP 967000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 967000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 967050 -65.0116 -6.86814 -175.76 -6.86814 -208.363 -56.7684 -175.76 -56.7684 157.255 GPRESSURE: 967050 -81.8441 18.6467 -264.904 -47.2561 -51.1187 -52.8289 11.0487 -39.6004 132.609 PRESSAVG: 967050 -55.4169 25.0378 -64.2635 25.0378 -81.5781 -8.7312 -64.2635 -8.7312 -45.2986 GPRESSAVG: 967050 -52.6314 25.7515 -58.5352 20.6686 -83.0813 0.336276 -68.1845 -12.5722 -40.1095 ENERGY: 967050 2867.0843 12455.3799 6543.8157 262.8137 -120856.8123 1252.1273 0.0000 0.0000 31891.8616 -65583.7297 310.5582 -65366.9808 -65347.2660 309.3569 -38.7067 -0.1178 458467.3705 -60.7645 -58.6074 PRESSURE: 967100 445.576 -173.535 -197.152 -173.535 -22.6369 197.051 -197.152 197.051 -124.455 GPRESSURE: 967100 429.915 -93.9979 -136.985 -97.1758 32.3832 224.437 -115.561 107.696 -40.8533 PRESSAVG: 967100 301.879 62.9272 -153.632 62.9272 159.58 72.8339 -153.632 72.8339 -33.0155 GPRESSAVG: 967100 304.792 83.5761 -157.769 66.1032 166.945 68.2102 -157.008 75.5168 -39.9833 ENERGY: 967100 2928.8202 12401.0103 6561.6368 255.9755 -121063.3682 1509.7824 0.0000 0.0000 32019.7667 -65386.3763 311.8037 -65166.1373 -65160.2480 309.9373 99.4946 140.4818 458683.9979 142.8144 143.9179 PRESSURE: 967150 348.266 17.575 -77.9361 17.575 -54.2749 -269.166 -77.9361 -269.166 -27.0986 GPRESSURE: 967150 367.739 -118.845 -132.045 114.395 -56.048 -306.153 -37.2217 -285.114 -23.9778 PRESSAVG: 967150 340.461 -49.2152 -172.971 -49.2152 228.766 -17.3725 -172.971 -17.3725 8.99237 GPRESSAVG: 967150 344.046 -70.5634 -180.343 -56.7344 223.365 -23.6819 -165.231 -24.0926 3.41571 ENERGY: 967150 2928.0905 12457.5693 6572.5840 274.8318 -120888.4224 1366.4167 0.0000 0.0000 31794.7232 -65494.2069 309.6123 -65270.4250 -65277.8886 310.8703 88.9643 95.9043 458609.7726 192.7398 190.2756 PRESSURE: 967200 -109.627 143.857 -389.408 143.857 -347.375 -365.53 -389.408 -365.53 -482.661 GPRESSURE: 967200 -39.3235 123.686 -347.431 110.775 -319.298 -346.939 -265.363 -190.09 -479.104 PRESSAVG: 967200 128.616 98.4649 -116.369 98.4649 -11.8744 -66.3487 -116.369 -66.3487 92.4934 GPRESSAVG: 967200 122.852 102.526 -109.556 107.036 -14.9064 -57.6317 -118.285 -50.9872 96.0802 ENERGY: 967200 2840.2327 12521.8734 6552.0197 262.0219 -120951.3460 1313.1369 0.0000 0.0000 31897.5389 -65564.5225 310.6135 -65340.8149 -65346.8550 310.6262 -313.2208 -279.2420 458902.2864 69.7450 68.0087 PRESSURE: 967250 -251.953 -213.945 220.807 -213.945 -71.189 -196.231 220.807 -196.231 -128.763 GPRESSURE: 967250 -90.8085 -398.692 155.617 -169.2 -144.783 -262.404 165.112 -321.846 -187.598 PRESSAVG: 967250 169.751 -70.3608 5.03277 -70.3608 -8.71259 -82.2731 5.03277 -82.2731 -97.4437 GPRESSAVG: 967250 167.294 -84.5902 3.06364 -69.2396 -4.6839 -88.2203 -0.0325609 -88.9196 -103.322 ENERGY: 967250 2920.4661 12268.4889 6552.9580 263.2122 -120651.3615 1247.7368 0.0000 0.0000 31767.8456 -65630.6540 309.3505 -65410.8068 -65404.1252 309.3798 -150.6353 -141.0634 459205.5804 21.1984 19.7628 PRESSURE: 967300 422.788 -263.079 150.225 -263.079 -426.918 -85.2096 150.225 -85.2096 536.241 GPRESSURE: 967300 476.425 -164.897 195.667 -274.199 -334.468 27.6008 247.446 -161.537 531.935 PRESSAVG: 967300 206.414 -24.6161 12.3951 -24.6161 -11.139 33.6475 12.3951 33.6475 40.4941 GPRESSAVG: 967300 208.142 -12.3051 19.4914 -38.265 -17.1681 34.8986 7.28222 26.2199 43.826 ENERGY: 967300 2860.0984 12325.6909 6489.9575 271.5483 -120871.2065 1442.6262 0.0000 0.0000 31838.2909 -65642.9943 310.0365 -65423.7778 -65415.0674 308.6545 177.3703 224.6304 459099.8249 78.5898 78.2665 PRESSURE: 967350 -22.7062 96.5125 -267.29 96.5125 87.5939 -321.882 -267.29 -321.882 133.436 GPRESSURE: 967350 -6.74545 68.9139 -133.595 186.197 103.641 -214.113 -4.451 -362.198 133.782 PRESSAVG: 967350 97.5398 1.78167 136.752 1.78167 -42.3497 -164.533 136.752 -164.533 -34.2583 GPRESSAVG: 967350 101.05 4.48807 141.708 9.73609 -41.0509 -156.935 133.995 -162.758 -34.3192 ENERGY: 967350 2855.6216 12435.0280 6538.3280 252.7956 -121222.4072 1600.8894 0.0000 0.0000 32055.2545 -65484.4901 312.1493 -65263.5617 -65263.4437 310.2994 66.1079 76.8924 459884.7971 6.9773 8.5598 PRESSURE: 967400 159.108 95.3785 300.169 95.3785 309.044 -5.48943 300.169 -5.48943 -146.12 GPRESSURE: 967400 191.987 164.101 227.313 23.9005 246.039 -49.9004 322.35 -38.3442 -29.7581 PRESSAVG: 967400 43.2533 -105.551 32.8494 -105.551 44.9861 -72.3355 32.8494 -72.3355 19.2874 GPRESSAVG: 967400 44.0085 -108.885 26.4546 -105.239 49.2915 -76.1027 35.6789 -76.6628 24.3883 ENERGY: 967400 2882.1243 12427.1758 6595.9971 264.4853 -121141.5349 1516.6469 0.0000 0.0000 31981.2764 -65473.8291 311.4289 -65252.5327 -65250.7510 311.1450 107.3439 136.0893 459886.7467 35.8423 39.2294 PRESSURE: 967450 96.1638 24.2417 -43.8492 24.2417 417.015 20.2326 -43.8492 20.2326 371.964 GPRESSURE: 967450 163.04 71.8571 -108.95 24.0887 386.634 1.55179 125.96 40.1039 421.989 PRESSAVG: 967450 11.2876 114.883 -27.4305 114.883 211.2 -76.1244 -27.4305 -76.1244 14.3495 GPRESSAVG: 967450 10.4856 117.003 -25.3961 111.073 209.626 -84.1921 -29.7696 -68.6419 12.8209 ENERGY: 967450 2843.3185 12413.6688 6574.1308 283.5279 -120868.9277 1395.5379 0.0000 0.0000 31962.8046 -65395.9391 311.2490 -65174.7158 -65172.2169 310.7694 295.0476 323.8876 458915.8689 78.9456 77.6440 PRESSURE: 967500 155.803 128.12 -181.538 128.12 271.368 -409.209 -181.538 -409.209 287.904 GPRESSURE: 967500 226.305 217.552 -175.744 80.1458 281.349 -174.829 -178.533 -418.127 267.742 PRESSAVG: 967500 182.181 30.2359 70.7442 30.2359 214.635 -24.6998 70.7442 -24.6998 60.886 GPRESSAVG: 967500 179.053 36.4298 76.5958 23.4355 214.847 -14.7228 66.1178 -22.3562 61.8794 TIMING: 967500 CPU: 6220.12, 0.0289466/step Wall: 6220.12, 0.0289466/step, 0.277405 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: 967500 2833.6074 12423.0295 6568.3788 265.3663 -120897.6086 1153.9015 0.0000 0.0000 32187.2068 -65466.1185 313.4342 -65247.3152 -65233.1262 311.0911 238.3583 258.4650 458439.2613 152.5674 151.9265 PRESSURE: 967550 -175.773 -278.432 -181.052 -278.432 167.221 121.747 -181.052 121.747 33.4855 GPRESSURE: 967550 -114.703 -171.415 -145.323 -91.7951 179.864 160.007 -118.584 117.904 56.3764 PRESSAVG: 967550 135.627 -80.0217 -15.8478 -80.0217 -149.281 17.2891 -15.8478 17.2891 -24.8909 GPRESSAVG: 967550 135.074 -88.9795 -17.6986 -65.1675 -138.911 7.88695 -4.22127 15.8689 -27.5336 ENERGY: 967550 2771.0984 12358.6241 6565.7661 248.9143 -120877.5644 1406.8727 0.0000 0.0000 31902.2928 -65623.9960 310.6598 -65399.0207 -65407.5672 310.4120 8.3114 40.5124 458238.0201 -12.8482 -10.4567 PRESSURE: 967600 530.268 -50.0723 -174.499 -50.0723 243.279 -214.085 -174.499 -214.085 105.166 GPRESSURE: 967600 588.254 -254.655 -112.526 -42.2128 169.652 -277.291 -95.7698 -196.586 199.744 PRESSAVG: 967600 64.7415 -63.7147 -131.259 -63.7147 -123.476 -35.6186 -131.259 -35.6186 9.43475 GPRESSAVG: 967600 71.1868 -66.0079 -129.123 -66.0184 -135.608 -39.7329 -119.389 -22.8117 17.8223 ENERGY: 967600 2904.0316 12416.7197 6609.5340 268.6577 -121048.1053 1431.7905 0.0000 0.0000 31709.6509 -65707.7209 308.7838 -65482.2339 -65494.4212 309.4416 292.9042 319.2168 458657.7252 -16.4331 -15.5331 PRESSURE: 967650 -566.457 -107.285 135.479 -107.285 -226.444 -95.451 135.479 -95.451 -46.0063 GPRESSURE: 967650 -494.373 -122.827 89.1245 -102.124 -179.645 9.73151 40.767 -61.3096 -121.607 PRESSAVG: 967650 104.472 -7.03138 15.4777 -7.03138 -9.6757 -19.4817 15.4777 -19.4817 14.3724 GPRESSAVG: 967650 102.441 -3.60203 21.1421 -17.819 -4.19547 -16.2222 1.76004 -25.8971 8.51486 ENERGY: 967650 2840.9210 12355.9466 6527.0323 270.3881 -121148.2149 1509.6197 0.0000 0.0000 31995.5993 -65648.7079 311.5684 -65429.6102 -65422.1087 309.5479 -279.6356 -265.2086 458988.1759 36.3897 35.5869 PRESSURE: 967700 -22.3361 71.8828 138.789 71.8828 -178.042 5.63611 138.789 5.63611 118.906 GPRESSURE: 967700 84.0769 7.73065 21.8511 218.363 -137.169 -3.76054 192.258 12.678 61.6018 PRESSAVG: 967700 173.676 35.5919 116.149 35.5919 116.997 -88.0709 116.149 -88.0709 -42.5984 GPRESSAVG: 967700 176.115 22.4887 109.041 54.3696 115.638 -81.3908 130.987 -85.1841 -41.8431 ENERGY: 967700 2897.2317 12264.7978 6530.3551 272.0136 -120890.9855 1376.2840 0.0000 0.0000 31850.1920 -65700.1114 310.1524 -65480.1491 -65474.4942 309.7076 -27.1573 2.8366 458070.9093 82.6915 83.3033 PRESSURE: 967750 -72.59 25.1625 83.6628 25.1625 -422.884 67.6412 83.6628 67.6412 -272.605 GPRESSURE: 967750 -35.4759 -75.1408 25.2615 51.0273 -369.122 90.0964 19.8048 70.0482 -245.795 PRESSAVG: 967750 123.884 -7.37355 2.90694 -7.37355 -89.9754 -53.6241 2.90694 -53.6241 25.002 GPRESSAVG: 967750 128.699 -0.40415 1.49234 -33.7067 -90.9022 -48.6024 -2.32086 -58.325 23.6554 ENERGY: 967750 2876.4556 12196.2067 6520.5758 273.9484 -120798.4795 1385.6349 0.0000 0.0000 31860.4771 -65685.1812 310.2526 -65463.7843 -65462.8481 309.8536 -256.0263 -216.7979 458871.7428 19.6367 20.4842 PRESSURE: 967800 127.655 -41.9055 -17.3151 -41.9055 -707.406 79.2535 -17.3151 79.2535 -178.552 GPRESSURE: 967800 135.355 -22.4633 -56.9961 -115.471 -678.716 35.5781 65.734 13.493 -99.8657 PRESSAVG: 967800 37.3707 33.398 52.7243 33.398 -183.893 125.416 52.7243 125.416 -97.4934 GPRESSAVG: 967800 30.5599 31.1022 63.9136 49.8712 -183.923 113.715 57.9559 132.314 -88.5289 ENERGY: 967800 2908.9497 12351.6294 6487.0006 251.5400 -120754.2737 1224.9145 0.0000 0.0000 31753.1788 -65777.0607 309.2077 -65555.8573 -65552.9896 308.8426 -252.7677 -214.4088 458353.1496 -81.3387 -80.6306 PRESSURE: 967850 430.441 77.7382 -189.489 77.7382 128.101 -155.187 -189.489 -155.187 -299.165 GPRESSURE: 967850 480.029 198.233 -115.824 111.702 150.069 -131.743 -186.555 -177.745 -259.405 PRESSAVG: 967850 304.526 -13.743 29.3494 -13.743 -130.27 -59.61 29.3494 -59.61 -10.8997 GPRESSAVG: 967850 306.683 -15.1169 28.8548 -11.2281 -129.359 -55.6221 25.6725 -65.4769 -8.44639 ENERGY: 967850 2861.0835 12374.8718 6482.2485 247.3083 -121141.2283 1491.1409 0.0000 0.0000 31891.0829 -65793.4924 310.5506 -65574.4472 -65564.4929 309.2577 86.4594 123.5642 457916.3720 54.4522 56.2925 PRESSURE: 967900 229.078 109.345 195.317 109.345 -188.697 131.072 195.317 131.072 -0.645613 GPRESSURE: 967900 281.867 99.5718 119.989 139.434 -213.474 246.499 271.873 38.3414 31.9449 PRESSAVG: 967900 49.8244 -59.1079 18.5812 -59.1079 -63.2081 29.0448 18.5812 29.0448 -54.6624 GPRESSAVG: 967900 47.8425 -50.0905 13.3177 -73.4922 -68.8599 38.4607 19.1319 21.7785 -56.9734 ENERGY: 967900 2876.1629 12372.1798 6559.2659 267.8278 -120898.8249 1421.9936 0.0000 0.0000 31658.6391 -65742.7558 308.2871 -65523.1229 -65517.1508 309.6295 13.2453 33.4460 457821.3100 -22.6820 -25.9970 PRESSURE: 967950 200.351 -134.06 -177.125 -134.06 -352.77 -3.32021 -177.125 -3.32021 -380.889 GPRESSURE: 967950 105.821 -217.332 -230.454 10.7599 -308.51 -41.0266 18.302 -111.639 -297.141 PRESSAVG: 967950 -11.9792 -62.868 27.0461 -62.868 32.4859 -31.05 27.0461 -31.05 4.56163 GPRESSAVG: 967950 -15.3225 -80.5171 26.1781 -42.5709 34.9708 -26.7575 24.082 -29.3156 1.61817 ENERGY: 967950 2826.8364 12370.5841 6545.1807 263.6261 -120647.0615 1228.3925 0.0000 0.0000 31685.8755 -65726.5661 308.5523 -65505.9633 -65503.9516 308.6943 -177.7694 -166.6099 459111.0790 8.3561 7.0888 PRESSURE: 968000 246.582 -118.735 158.161 -118.735 74.9598 -175.403 158.161 -175.403 353.138 GPRESSURE: 968000 226.123 -265.482 165.751 -63.0767 128.613 -136.513 253.083 -265.231 377.085 PRESSAVG: 968000 -81.1672 14.5736 58.9545 14.5736 -185.744 20.5285 58.9545 20.5285 -72.0386 GPRESSAVG: 968000 -78.1205 20.5642 54.551 2.46794 -190.737 15.3302 52.3339 19.91 -64.682 TIMING: 968000 CPU: 6234.55, 0.0288632/step Wall: 6234.55, 0.0288632/step, 0.272597 hours remaining, 81787 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 968000 2891.9264 12302.3283 6482.3232 257.4968 -120835.9000 1386.5151 0.0000 0.0000 31766.5927 -65748.7175 309.3383 -65524.3673 -65537.5241 308.5921 224.8932 243.9404 458182.9586 -112.9831 -111.1798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 968000 WRITING COORDINATES TO DCD FILE AT STEP 968000 WRITING COORDINATES TO RESTART FILE AT STEP 968000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 968000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 968050 -283.833 -50.709 74.0155 -50.709 -110.802 383.112 74.0155 383.112 -308.313 GPRESSURE: 968050 -241.021 -68.2659 263.11 26.9196 -96.5102 267.279 59.8601 185.812 -262.458 PRESSAVG: 968050 -91.5325 98.6798 -160.965 98.6798 -146.048 -86.6046 -160.965 -86.6046 -60.0364 GPRESSAVG: 968050 -94.4423 103.289 -164.469 99.0833 -130.706 -87.405 -141.319 -81.9105 -68.0139 ENERGY: 968050 2920.4933 12407.3471 6501.1491 251.9373 -120771.8219 1240.5403 0.0000 0.0000 31811.0597 -65639.2950 309.7713 -65419.0313 -65419.3324 309.4275 -234.3156 -199.9962 458882.1855 -99.2056 -97.7208 PRESSURE: 968100 -352.418 47.6281 309.372 47.6281 -363.577 51.7505 309.372 51.7505 -287.019 GPRESSURE: 968100 -280.597 -160.23 278.757 236.484 -381.607 -41.8507 281.199 -41.0854 -273.729 PRESSAVG: 968100 199.399 -27.2612 62.4423 -27.2612 -118.336 -39.8681 62.4423 -39.8681 -20.3698 GPRESSAVG: 968100 205.72 -33.6673 63.4919 -24.7691 -125.941 -49.4438 52.3185 -37.327 -23.9858 ENERGY: 968100 2922.3966 12274.2853 6516.8947 273.4887 -120661.5714 1146.8182 0.0000 0.0000 31826.0272 -65701.6607 309.9171 -65484.6046 -65468.2609 308.8607 -334.3383 -311.9776 458984.4008 20.2310 18.5979 PRESSURE: 968150 -103.696 -233.537 -290.688 -233.537 -12.1916 257.204 -290.688 257.204 -188.015 GPRESSURE: 968150 -36.7784 -191.9 -290.191 -208.313 7.06646 172 -333.759 156.962 -203.206 PRESSAVG: 968150 -145.767 -56.9863 -91.3273 -56.9863 -82.5337 72.8495 -91.3273 72.8495 -2.39061 GPRESSAVG: 968150 -142.231 -57.0231 -87.2474 -58.6984 -85.251 74.5623 -99.129 76.8655 -2.80189 ENERGY: 968150 2870.3634 12414.6577 6497.6431 245.5781 -120666.4774 1200.4813 0.0000 0.0000 31667.1819 -65770.5719 308.3703 -65550.7185 -65545.9849 308.8642 -101.3008 -77.6394 458622.0736 -76.8971 -76.7613 PRESSURE: 968200 -67.8896 101.467 155.151 101.467 -10.0299 35.8028 155.151 35.8028 13.4958 GPRESSURE: 968200 4.48376 305.412 257.241 -67.8277 -17.6365 88.5393 -25.7318 36.683 38.9654 PRESSAVG: 968200 6.47839 48.4791 -83.1988 48.4791 -48.1039 -62.8491 -83.1988 -62.8491 -34.607 GPRESSAVG: 968200 3.71176 64.324 -89.157 35.8588 -47.6924 -61.2903 -76.9934 -57.9851 -28.6774 ENERGY: 968200 2879.7315 12375.2747 6586.1005 266.0133 -121070.4526 1548.2160 0.0000 0.0000 31744.2066 -65670.9100 309.1203 -65447.5559 -65461.5730 308.9428 -21.4746 8.6042 458118.7181 -25.4108 -24.2193 PRESSURE: 968250 -90.4548 -18.4187 -28.2026 -18.4187 -225.411 145.437 -28.2026 145.437 -214.528 GPRESSURE: 968250 -149.978 -211.801 -175.614 -68.3419 -88.4809 185.228 -45.7163 109.26 -201.701 PRESSAVG: 968250 61.5136 63.9148 -73.9556 63.9148 -88.4632 73.3699 -73.9556 73.3699 -49.9196 GPRESSAVG: 968250 60.9252 55.6543 -64.135 72.3047 -81.4734 81.6822 -81.2559 69.8897 -57.9192 ENERGY: 968250 2904.5598 12469.4752 6650.9515 267.3254 -120597.2745 1126.4484 0.0000 0.0000 31633.7097 -65544.8044 308.0443 -65323.8387 -65328.3832 309.8126 -176.7978 -146.7201 458474.4887 -25.6231 -26.1558 PRESSURE: 968300 -185.528 73.2918 -239.852 73.2918 -192.607 240.105 -239.852 240.105 141.187 GPRESSURE: 968300 -279.731 24.4431 -257.581 76.5964 -160.902 190.894 -162.16 180.672 269.799 PRESSAVG: 968300 -47.8945 15.6154 -45.1469 15.6154 11.6481 120.999 -45.1469 120.999 3.69854 GPRESSAVG: 968300 -46.0243 11.2391 -64.4817 24.1948 9.1778 123.409 -51.925 119.814 3.54874 ENERGY: 968300 2903.0027 12342.9846 6598.1102 254.5740 -120876.0783 1320.1550 0.0000 0.0000 32017.0214 -65440.2305 311.7770 -65219.9233 -65217.8226 310.0032 -78.9825 -56.9446 458291.1136 -10.8493 -11.0993 PRESSURE: 968350 -302.017 -329.74 -105.524 -329.74 -484.896 11.049 -105.524 11.049 -592.961 GPRESSURE: 968350 -272.892 -190.158 -42.7752 -393.08 -441.497 -23.8067 -124.267 92.8735 -598.078 PRESSAVG: 968350 -9.2556 -66.5189 -107.7 -66.5189 35.7447 -127.876 -107.7 -127.876 -18.1641 GPRESSAVG: 968350 -14.9541 -55.2459 -104.918 -77.7038 39.2817 -133.113 -93.9267 -118.794 -17.4297 ENERGY: 968350 2968.0565 12368.0808 6520.2614 266.5502 -120676.1652 1224.3027 0.0000 0.0000 32004.0588 -65324.8548 311.6507 -65105.4077 -65098.9474 310.5031 -459.9576 -437.4888 459114.9739 2.7750 2.2993 LDB: TIME 6252.86 LOAD: AVG 2.66158 MAX 2.8145 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.809724 LDB: TIME 6252.86 LOAD: AVG 2.66158 MAX 2.71476 PROXIES: TOTAL 501 MAXPE 10 MAXPATCH 8 Refine 0.809724 PRESSURE: 968400 -476.471 -33.768 -403.951 -33.768 -301.923 81.7736 -403.951 81.7736 -74.6851 GPRESSURE: 968400 -436.663 -226.391 -438.518 12.1955 -279.564 91.9236 -468.341 173.574 -60.6723 PRESSAVG: 968400 99.5951 -11.8062 17.8341 -11.8062 195.936 80.9748 17.8341 80.9748 52.5709 GPRESSAVG: 968400 112.816 -18.6179 29.3642 -8.95481 187.941 87.1685 9.88001 73.2669 49.0695 ENERGY: 968400 2946.3911 12511.0045 6546.5680 258.2629 -120774.3632 1250.7086 0.0000 0.0000 31802.4688 -65458.9592 309.6877 -65234.2733 -65240.2899 310.5719 -284.3597 -258.9663 458702.3991 116.0339 116.6088 PRESSURE: 968450 -93.0498 405.613 57.1761 405.613 -509.103 68.3613 57.1761 68.3613 630.754 GPRESSURE: 968450 -30.9614 360.405 94.0766 230.913 -489.669 142.823 30.68 -36.6075 599.951 PRESSAVG: 968450 48.8922 -84.7261 -80.4625 -84.7261 -130.487 1.86672 -80.4625 1.86672 -72.6221 GPRESSAVG: 968450 42.7994 -74.4113 -89.4508 -87.6801 -131.494 -8.46834 -72.6322 6.31541 -62.6747 ENERGY: 968450 2978.7610 12338.0785 6545.2460 249.3948 -120737.1378 1267.9951 0.0000 0.0000 31959.9332 -65397.7292 311.2210 -65174.9808 -65174.6553 310.9356 9.5339 26.4401 457922.7024 -51.4055 -50.4564 PRESSURE: 968500 -131.729 198.142 -235.288 198.142 -436.238 60.6748 -235.288 60.6748 47.3205 GPRESSURE: 968500 -142.75 335.139 -188.481 243.751 -392.717 80.3243 -436.148 102.011 47.8481 PRESSAVG: 968500 63.2149 20.4771 21.5187 20.4771 -279.064 60.8336 21.5187 60.8336 -67.0316 GPRESSAVG: 968500 68.7602 16.8228 25.056 25.5052 -272.879 60.6461 25.9011 72.5438 -72.0236 TIMING: 968500 CPU: 6249.05, 0.0290104/step Wall: 6249.05, 0.0290104/step, 0.269958 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: 968500 2915.3697 12412.8629 6581.9212 259.2913 -120902.3469 1277.6309 0.0000 0.0000 32017.3471 -65437.9238 311.7801 -65212.6824 -65222.6621 310.5115 -173.5489 -162.5397 457810.6880 -94.2935 -92.0476 PRESSURE: 968550 105.784 -106.723 94.8766 -106.723 -37.8134 110.328 94.8766 110.328 16.2398 GPRESSURE: 968550 236.579 12.5273 8.27389 -0.656733 -93.098 50.8979 40.9111 61.3677 -0.681441 PRESSAVG: 968550 145.574 -47.562 -56.5946 -47.562 65.6723 7.18584 -56.5946 7.18584 82.3303 GPRESSAVG: 968550 158.335 -44.8236 -56.9045 -43.7641 64.0728 7.39101 -61.4607 -2.8408 70.7937 ENERGY: 968550 2920.4067 12440.6301 6518.1362 263.6019 -120723.7809 1310.0640 0.0000 0.0000 31790.1312 -65480.8108 309.5675 -65253.0070 -65272.1772 310.4949 28.0700 47.5997 458521.1608 97.8589 97.7337 PRESSURE: 968600 135.308 -286.463 -33.6109 -286.463 53.5557 -6.87588 -33.6109 -6.87588 138.376 GPRESSURE: 968600 137.398 -371.987 22.3254 -321.954 39.447 74.0542 34.2226 -110.435 132.772 PRESSAVG: 968600 103.575 -44.9994 96.9119 -44.9994 -190.996 -17.6271 96.9119 -17.6271 18.3327 GPRESSAVG: 968600 92.5363 -42.3445 89.9727 -50.867 -183.124 -9.98279 102.296 -25.7635 16.0163 ENERGY: 968600 2912.4877 12440.4417 6564.5242 255.2038 -120664.2432 1309.7865 0.0000 0.0000 31818.1052 -65363.6940 309.8399 -65142.7145 -65138.0938 309.4172 109.0798 103.2056 458520.1879 -23.0293 -24.8572 PRESSURE: 968650 210.176 -207.848 -244.551 -207.848 386.975 244.996 -244.551 244.996 -372.582 GPRESSURE: 968650 211.234 -284.564 -96.7483 -316.901 346.325 189.775 -168.958 345.238 -221.03 PRESSAVG: 968650 240.841 -35.0418 47.0376 -35.0418 -71.036 39.0466 47.0376 39.0466 -30.7042 GPRESSAVG: 968650 239.849 -42.2312 64.1883 -34.9237 -79.544 44.7458 41.2291 37.7217 -26.4341 ENERGY: 968650 2841.7559 12489.9417 6523.8921 270.7706 -120740.6087 1335.6069 0.0000 0.0000 31950.7943 -65327.8472 311.1321 -65104.8979 -65108.5068 311.0296 74.8562 112.1765 458816.9118 46.3668 44.6237 PRESSURE: 968700 -77.2134 -390.907 69.4288 -390.907 -234.676 42.8249 69.4288 42.8249 -138.007 GPRESSURE: 968700 61.364 -230.334 137.789 -313.991 -351.857 -9.73924 -14.7269 82.2375 -79.6756 PRESSAVG: 968700 -188.604 -78.3922 -106.909 -78.3922 -128.958 -28.5744 -106.909 -28.5744 20.199 GPRESSAVG: 968700 -196.086 -72.2 -111.594 -79.7439 -124.355 -36.0773 -108.545 -28.9614 17.1579 ENERGY: 968700 2885.0053 12433.0998 6537.7683 256.4070 -120782.1039 1338.0196 0.0000 0.0000 31956.9742 -65374.8297 311.1922 -65154.3307 -65146.0935 310.6960 -149.9655 -123.3895 458746.9173 -99.1211 -101.0944 PRESSURE: 968750 146.414 4.61966 125.745 4.61966 346.865 326.399 125.745 326.399 606.786 GPRESSURE: 968750 197.349 -44.652 42.687 27.9095 328.047 307.363 202.046 184.09 717.354 PRESSAVG: 968750 -6.09228 -50.0529 -4.02753 -50.0529 189.48 -4.60118 -4.02753 -4.60118 32.4057 GPRESSAVG: 968750 -2.99155 -42.1287 -8.281 -54.6568 186.16 -5.16735 3.20629 1.73591 32.4708 ENERGY: 968750 2839.6693 12508.0059 6516.6250 263.8158 -120535.7427 1148.6271 0.0000 0.0000 32038.3368 -65220.6627 311.9845 -65001.1400 -64990.2662 310.7682 366.6884 414.2499 458836.8466 71.9313 71.8799 PRESSURE: 968800 -136.358 -66.9423 -48.5566 -66.9423 -358.345 49.7583 -48.5566 49.7583 35.5288 GPRESSURE: 968800 -128.964 -52.1934 39.0596 -187.633 -310.755 128.704 -104.135 126.413 62.6717 PRESSAVG: 968800 94.2845 -54.755 -160.389 -54.755 -127.468 -76.6796 -160.389 -76.6796 -85.8162 GPRESSAVG: 968800 90.4422 -58.5126 -166.853 -61.7128 -128.107 -66.1161 -150.775 -90.5402 -83.3667 ENERGY: 968800 2856.1595 12468.1933 6554.7401 235.3679 -120646.0896 1251.8934 0.0000 0.0000 31989.8827 -65289.8528 311.5127 -65065.4929 -65066.4896 310.9373 -153.0581 -125.6826 458918.7777 -39.6667 -40.3440 PRESSURE: 968850 -46.7608 -270.804 -161.898 -270.804 144.258 57.3705 -161.898 57.3705 444.64 GPRESSURE: 968850 140.087 -167.647 -247.316 -175.437 97.0506 -107.866 -137.06 185.153 354.37 PRESSAVG: 968850 49.8047 42.4694 19.005 42.4694 -17.2469 -149.391 19.005 -149.391 28.3187 GPRESSAVG: 968850 51.8001 39.8073 21.7382 61.4545 -19.283 -148.092 26.5215 -137.464 25.3631 ENERGY: 968850 2894.1748 12551.7204 6608.1071 246.4206 -120913.6756 1471.0201 0.0000 0.0000 31886.6507 -65255.5819 310.5074 -65032.6781 -65028.4971 311.2716 180.7125 197.1693 458150.6941 20.2921 19.2934 PRESSURE: 968900 -73.0911 150.976 9.05086 150.976 320.445 -86.9482 9.05086 -86.9482 57.1156 GPRESSURE: 968900 -51.0794 169.04 -22.6522 16.1679 359.296 -134.285 -97.2417 -30.6931 63.262 PRESSAVG: 968900 168.326 33.1219 -74.3886 33.1219 84.6111 114.677 -74.3886 114.677 31.5825 GPRESSAVG: 968900 169.477 30.7132 -69.8713 31.5533 84.3623 105.814 -89.0856 106.18 26.2999 ENERGY: 968900 2953.8484 12474.4220 6560.4464 254.8789 -120895.7063 1453.6199 0.0000 0.0000 31953.9905 -65244.5002 311.1632 -65020.1245 -65019.9563 311.3709 101.4898 123.8261 457787.4689 94.8398 93.3797 PRESSURE: 968950 346.8 130.035 -214.552 130.035 -146.286 -147.81 -214.552 -147.81 108.534 GPRESSURE: 968950 273.763 115.657 -285.57 134.784 -22.858 -94.9178 -253.783 -92.3146 145.428 PRESSAVG: 968950 182.484 60.977 -90.1164 60.977 126.698 -90.9606 -90.1164 -90.9606 11.357 GPRESSAVG: 968950 174.159 61.2411 -94.4056 59.6635 132.675 -78.6629 -92.7745 -87.07 11.662 ENERGY: 968950 2812.8636 12419.0411 6567.0639 267.7492 -120806.5038 1492.4317 0.0000 0.0000 31946.7701 -65300.5842 311.0929 -65080.6544 -65065.7951 311.3790 103.0160 132.1113 458400.3939 106.8461 106.1656 WRITING COORDINATES TO DCD FILE AT STEP 969000 WRITING COORDINATES TO RESTART FILE AT STEP 969000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 969000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 969000 -359.92 96.3449 -368.359 96.3449 -127.916 192.753 -368.359 192.753 111.156 GPRESSURE: 969000 -312.296 -48.3234 -124.578 160.535 -72.6578 71.6045 -291.882 349.668 86.8845 PRESSAVG: 969000 -32.9807 32.9244 -14.9066 32.9244 -80.363 74.0413 -14.9066 74.0413 37.3055 GPRESSAVG: 969000 -29.803 37.1857 -6.30203 42.6211 -87.8389 65.9677 -3.38244 75.976 39.0378 TIMING: 969000 CPU: 6263.55, 0.0290031/step Wall: 6263.55, 0.0290031/step, 0.265862 hours remaining, 81813 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 969000 2869.0499 12456.9304 6558.7316 263.2064 -120495.8325 1072.7527 0.0000 0.0000 32049.7008 -65225.4606 312.0952 -65001.4864 -65003.9733 311.0955 -125.5600 -99.3564 459208.4550 -25.3461 -26.2014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 969000 PRESSURE: 969050 659.487 153.034 -40.2201 153.034 -219.772 129.038 -40.2201 129.038 -48.8058 GPRESSURE: 969050 585.573 97.9875 -109.365 128.763 -172.348 18.6903 -64.1942 292.917 53.9933 PRESSAVG: 969050 5.04986 53.0779 -30.9157 53.0779 -69.6607 0.752198 -30.9157 0.752198 23.9849 GPRESSAVG: 969050 3.83377 41.7895 -28.759 49.1392 -68.9405 -1.99571 -30.026 1.63189 29.952 ENERGY: 969050 2865.4163 12550.3081 6540.6277 246.5653 -120589.7266 1261.2594 0.0000 0.0000 31881.1466 -65244.4031 310.4538 -65019.2077 -65027.5267 310.9857 130.3032 155.7395 459458.8369 -13.5420 -11.7182 PRESSURE: 969100 267.923 38.8645 112.441 38.8645 -201.359 -70.9427 112.441 -70.9427 -37.504 GPRESSURE: 969100 271.001 -9.99302 193.176 72.8843 -230.029 -241.145 69.0698 -84.0317 25.1337 PRESSAVG: 969100 127.831 -29.9002 43.9029 -29.9002 -251.047 -55.7035 43.9029 -55.7035 10.0878 GPRESSAVG: 969100 129.79 -26.4359 39.9873 -30.7105 -244.607 -47.043 42.8337 -55.166 8.21007 ENERGY: 969100 2849.5251 12436.9208 6606.5719 256.7585 -120575.2602 1443.1708 0.0000 0.0000 31865.9881 -65116.3249 310.3062 -64892.8341 -64895.0138 311.1452 9.6866 22.0352 458833.5547 -37.7093 -35.5354 PRESSURE: 969150 277.098 -366.924 -117.03 -366.924 -90.018 11.8688 -117.03 11.8688 104 GPRESSURE: 969150 246.477 -142.94 -13.4069 -330.512 21.1404 32.1759 -126.907 -73.8846 112.615 PRESSAVG: 969150 62.6022 -54.1717 -29.3956 -54.1717 -138.934 -37.4903 -29.3956 -37.4903 -12.6806 GPRESSAVG: 969150 57.3688 -46.7941 -14.4175 -54.5302 -129.13 -40.9891 -24.3847 -40.2714 -14.0241 ENERGY: 969150 2820.4528 12563.6298 6543.0624 251.8348 -120745.2807 1330.1425 0.0000 0.0000 32196.9371 -65039.2213 313.5290 -64818.4749 -64810.8223 311.7102 97.0267 126.7443 458454.1338 -29.6707 -28.5952 PRESSURE: 969200 -63.5658 -53.3966 394.023 -53.3966 346.192 -58.4765 394.023 -58.4765 -155.554 GPRESSURE: 969200 36.1644 -71.6799 431.26 -86.2344 305.854 -57.7653 363.742 -191.787 -169.513 PRESSAVG: 969200 27.5754 -95.4527 -33.396 -95.4527 51.9671 10.8342 -33.396 10.8342 -30.5058 GPRESSAVG: 969200 31.0567 -102.689 -47.0633 -102.832 43.2839 -3.58374 -36.5956 21.575 -31.9357 ENERGY: 969200 2928.0072 12579.5195 6580.3845 247.8328 -120544.9563 1323.3338 0.0000 0.0000 31829.9125 -65055.9661 309.9549 -64825.5945 -64852.9497 311.5405 42.3573 57.5018 459106.7496 16.3456 14.1350 PRESSURE: 969250 101.96 -134.741 36.0586 -134.741 -4.30309 271.248 36.0586 271.248 -276.973 GPRESSURE: 969250 60.0792 -125.502 119.784 -125.059 80.9423 234.628 2.15802 205.387 -206.621 PRESSAVG: 969250 175.947 2.60796 64.9955 2.60796 96.653 90.0825 64.9955 90.0825 30.7312 GPRESSAVG: 969250 171.258 -2.38804 72.6299 1.44868 92.7582 114.435 61.2834 81.0729 34.1249 ENERGY: 969250 2952.0059 12533.4040 6552.3088 247.0878 -120500.2271 1185.5037 0.0000 0.0000 31843.3024 -65186.6144 310.0853 -64959.0533 -64975.4033 311.3549 -59.7717 -21.8665 459515.3458 101.1104 99.3804 PRESSURE: 969300 46.563 -189.202 -134.903 -189.202 -168.295 -116.835 -134.903 -116.835 -542.354 GPRESSURE: 969300 -13.2781 -13.2526 -82.2204 -326.77 -64.0929 -130.276 -112.223 -299.459 -537.215 PRESSAVG: 969300 109.393 -66.5261 -91.2786 -66.5261 143.613 -38.7071 -91.2786 -38.7071 -69.4373 GPRESSAVG: 969300 112.245 -60.1832 -92.9128 -57.8172 159.583 -52.6158 -87.4472 -37.9251 -72.4116 ENERGY: 969300 2858.4587 12550.7140 6634.7954 255.3444 -120702.7498 1238.8466 0.0000 0.0000 32031.0490 -65133.5418 311.9136 -64913.0384 -64903.9655 311.1431 -221.3620 -204.8621 459622.2210 61.1895 66.4721 PRESSURE: 969350 253.915 108.896 53.1806 108.896 563.881 113.717 53.1806 113.717 270.385 GPRESSURE: 969350 257.303 -159.18 132.18 34.2114 579.235 156.331 80.9574 114.971 322.204 PRESSAVG: 969350 116.957 57.1291 9.69549 57.1291 26.7389 -52.1003 9.69549 -52.1003 -26.6469 GPRESSAVG: 969350 121.879 59.3593 3.94027 51.906 22.9151 -44.2736 11.8927 -58.0107 -25.1421 ENERGY: 969350 2870.3372 12472.1444 6599.5529 250.8397 -121080.3898 1727.0569 0.0000 0.0000 31885.7782 -65274.6804 310.4989 -65051.9771 -65052.4626 311.2033 362.7271 386.2476 459177.0041 39.0163 39.8840 PRESSURE: 969400 -2.81384 136.794 55.0894 136.794 482.383 -318.756 55.0894 -318.756 215.984 GPRESSURE: 969400 -10.4126 143.132 116.011 47.5431 414.726 -299.298 -151.728 -366.152 323.662 PRESSAVG: 969400 201.874 -47.3189 24.0148 -47.3189 141.76 71.4381 24.0148 71.4381 50.7235 GPRESSAVG: 969400 199.3 -56.8286 30.7691 -45.0339 138.89 77.7819 5.90514 72.4656 49.9077 ENERGY: 969400 2922.5376 12493.7170 6554.7477 266.5642 -120959.1279 1456.8568 0.0000 0.0000 32011.5397 -65253.1649 311.7236 -65031.5484 -65026.9728 310.8369 231.8513 242.6587 459088.0883 131.4524 129.3659 PRESSURE: 969450 -104.115 -70.0426 326.387 -70.0426 141.344 -183.727 326.387 -183.727 -161.379 GPRESSURE: 969450 28.5231 68.388 286.459 -46.1266 66.6599 -195.55 381.423 -215.909 -172.677 PRESSAVG: 969450 103.452 -33.5994 37.9371 -33.5994 177.48 16.7082 37.9371 16.7082 117.11 GPRESSAVG: 969450 106.083 -22.7523 15.6139 -42.173 172.33 16.9368 49.7537 14.8324 121.2 ENERGY: 969450 2949.4010 12297.7619 6531.8726 252.2399 -120574.4748 1320.7313 0.0000 0.0000 31815.6634 -65406.8046 309.8162 -65185.2167 -65183.3740 310.8471 -41.3832 -25.8314 459622.4855 132.6807 133.2043 PRESSURE: 969500 438.253 51.3586 -31.1859 51.3586 -55.8706 -80.3226 -31.1859 -80.3226 -145.325 GPRESSURE: 969500 334.335 66.911 -32.2888 18.2362 58.1768 -69.2048 78.4636 9.53593 -114.704 PRESSAVG: 969500 127.073 96.0573 -16.1944 96.0573 184.73 -17.2383 -16.1944 -17.2383 8.81017 GPRESSAVG: 969500 124.798 77.1501 -8.62763 105.138 190.22 -21.3525 -16.6464 -3.81189 -1.22517 TIMING: 969500 CPU: 6278.19, 0.0292734/step Wall: 6278.19, 0.0292734/step, 0.264274 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: 969500 2837.0184 12412.8083 6543.0858 288.2325 -121138.1092 1634.4026 0.0000 0.0000 31967.6533 -65454.9083 311.2962 -65238.5630 -65219.6700 310.8677 79.0189 92.6025 459155.3943 106.8709 104.5975 PRESSURE: 969550 144.14 82.4548 -29.8077 82.4548 -104.255 134.372 -29.8077 134.372 387.671 GPRESSURE: 969550 266.689 2.63533 -96.1081 69.2527 -70.5838 71.4508 -33.2181 81.8338 363.251 PRESSAVG: 969550 54.5728 -1.48845 70.3926 -1.48845 -9.19202 -44.9781 70.3926 -44.9781 84.3244 GPRESSAVG: 969550 49.3075 9.1007 75.907 -2.99382 -2.1291 -39.1672 71.1575 -49.5044 90.3647 ENERGY: 969550 2913.2948 12436.8243 6564.8724 234.4134 -120567.0386 1382.7729 0.0000 0.0000 31615.5461 -65419.3148 307.8675 -65196.8271 -65205.6962 310.0957 142.5190 186.4519 459327.6190 43.2351 45.8477 PRESSURE: 969600 83.5966 89.7578 -361.64 89.7578 75.5522 -144.084 -361.64 -144.084 175.328 GPRESSURE: 969600 161.389 169.026 -392.711 77.6802 119.55 -0.690788 -75.9828 35.233 154.782 PRESSAVG: 969600 107.779 52.8128 -59.5514 52.8128 -34.8836 -7.74985 -59.5514 -7.74985 -51.0747 GPRESSAVG: 969600 113.108 45.7998 -67.6835 48.3425 -43.8179 -11.2669 -58.0404 -13.0464 -48.8146 ENERGY: 969600 2829.7286 12448.9235 6519.5480 242.3924 -120590.8973 1269.3816 0.0000 0.0000 31739.2425 -65541.6808 309.0720 -65321.8097 -65318.4040 309.6122 111.4924 145.2406 459101.9653 7.2737 6.8253 PRESSURE: 969650 185.332 -35.9124 68.8081 -35.9124 -227.344 217.363 68.8081 217.363 415.108 GPRESSURE: 969650 223.476 88.3455 86.8608 -43.6357 -187.845 143.375 116.172 252.912 418.72 PRESSAVG: 969650 30.9054 -87.7686 -16.1598 -87.7686 -79.1395 37.2625 -16.1598 37.2625 8.14522 GPRESSAVG: 969650 27.2392 -76.8069 -11.8498 -84.0283 -81.7075 45.1458 -23.6056 37.9714 7.97627 ENERGY: 969650 2812.0633 12546.8976 6544.0651 254.0597 -121042.1457 1468.3786 0.0000 0.0000 31846.0521 -65570.6294 310.1121 -65352.0867 -65345.9048 309.5359 124.3653 151.4506 458841.7762 -13.3630 -15.4973 PRESSURE: 969700 97.1742 168.545 49.8965 168.545 -579.195 158.847 49.8965 158.847 -674.702 GPRESSURE: 969700 139.71 48.0418 84.474 82.2552 -601.587 34.5321 16.1153 92.0242 -593.002 PRESSAVG: 969700 45.1677 64.6023 72.8111 64.6023 -23.0602 -64.2328 72.8111 -64.2328 74.9515 GPRESSAVG: 969700 42.6854 56.5715 61.3974 53.6406 -23.5611 -76.7504 77.7653 -55.4282 79.8639 ENERGY: 969700 2855.5581 12472.6957 6539.4916 247.3595 -120613.1009 1236.7253 0.0000 0.0000 31674.0336 -65587.2371 308.4370 -65366.4979 -65370.1656 309.1541 -385.5745 -351.6262 459534.6362 32.3530 32.9961 PRESSURE: 969750 73.1417 35.0298 187.341 35.0298 -17.4523 126.428 187.341 126.428 196.447 GPRESSURE: 969750 124.532 100.073 192.998 16.5683 -35.2719 -42.5749 228.835 160.824 227.337 PRESSAVG: 969750 145.774 -15.6594 50.8062 -15.6594 -229.586 1.62456 50.8062 1.62456 -20.4466 GPRESSAVG: 969750 144.115 -5.96602 57.8344 -12.7803 -224.125 6.00971 50.6154 -7.50043 -22.395 ENERGY: 969750 2881.3447 12276.9105 6606.7204 260.6155 -120801.3236 1315.4348 0.0000 0.0000 31860.3688 -65599.9288 310.2515 -65382.1809 -65371.9273 309.2116 84.0454 105.5324 459153.6595 -34.7529 -34.1349 PRESSURE: 969800 221.984 -104.661 20.6413 -104.661 80.7951 -203.779 20.6413 -203.779 -171.231 GPRESSURE: 969800 204.715 -88.6068 14.7795 -97.8578 78.793 -126.184 73.9386 -161.613 -116.123 PRESSAVG: 969800 -5.13205 -108.004 87.4791 -108.004 57.2235 -9.65882 87.4791 -9.65882 12.0158 GPRESSAVG: 969800 -6.59358 -111.668 84.6401 -98.2943 51.1512 -11.3133 77.9894 -7.63625 11.6898 ENERGY: 969800 2912.6434 12370.2788 6555.0957 270.4400 -120909.6886 1464.6324 0.0000 0.0000 31776.1156 -65560.4827 309.4311 -65342.8825 -65333.5807 310.0806 43.8495 55.7951 459768.2114 21.3691 18.7491 PRESSURE: 969850 -498.747 42.6757 416.186 42.6757 -251.221 205.599 416.186 205.599 231.024 GPRESSURE: 969850 -386.392 -169.068 409.459 -21.4771 -181.963 16.5823 371.301 323.43 230.407 PRESSAVG: 969850 -1.75953 -55.2238 204.326 -55.2238 -144.346 79.2164 204.326 79.2164 52.401 GPRESSAVG: 969850 -2.20307 -61.0234 213.053 -53.7583 -147.054 75.1559 196.152 68.4893 54.1395 ENERGY: 969850 2853.7534 12494.9481 6530.7898 253.6719 -120624.9331 1141.4503 0.0000 0.0000 31770.9244 -65579.3952 309.3805 -65359.3983 -65361.7120 309.2767 -172.9812 -112.6493 460146.8203 -31.2349 -31.7057 PRESSURE: 969900 317.683 -167.116 -195.216 -167.116 -374.95 123.617 -195.216 123.617 359.727 GPRESSURE: 969900 271.204 -195.008 -197.701 -92.5908 -263.019 116.74 -195.973 174.798 366.816 PRESSAVG: 969900 -36.3013 17.2961 102.767 17.2961 -129.96 70.9312 102.767 70.9312 22.3513 GPRESSAVG: 969900 -33.0917 24.8434 82.8141 17.5308 -131.434 70.4314 111.295 77.8517 26.9685 ENERGY: 969900 2839.7173 12480.3693 6539.3159 267.9148 -121006.6048 1414.9937 0.0000 0.0000 31881.3710 -65582.9229 310.4560 -65359.6486 -65373.6687 308.8918 100.8201 125.0006 459454.3787 -47.9698 -45.8523 PRESSURE: 969950 160.015 -45.379 -45.9985 -45.379 114.202 -165.692 -45.9985 -165.692 20.6665 GPRESSURE: 969950 101.376 -18.2048 -14.7608 -74.9336 175.619 -72.5665 50.8256 -177.763 41.9877 PRESSAVG: 969950 14.8979 -27.1291 -22.4722 -27.1291 88.8132 -64.5813 -22.4722 -64.5813 52.4825 GPRESSAVG: 969950 18.6352 -24.0122 -10.2986 -29.3955 91.5124 -62.1458 -20.3228 -59.0929 41.2697 ENERGY: 969950 2873.4840 12573.4344 6534.1962 258.3811 -120828.0649 1260.6089 0.0000 0.0000 31794.7522 -65533.2081 309.6125 -65306.1374 -65332.8830 310.0028 98.2944 106.3276 459765.3774 52.0646 50.4724 PRESSURE: 970000 -69.8571 -387.93 23.8423 -387.93 -744.145 -97.0837 23.8423 -97.0837 500.31 GPRESSURE: 970000 -42.7739 -216.769 183.347 -298.991 -643.303 -83.668 -62.377 -73.747 414.424 PRESSAVG: 970000 -49.6751 6.0432 13.2988 6.0432 -135.894 71.7545 13.2988 71.7545 38.4603 GPRESSAVG: 970000 -47.5267 -3.98558 21.6645 7.02358 -133.771 70.6873 6.03478 68.7322 34.4676 TIMING: 970000 CPU: 6292.81, 0.0292457/step Wall: 6292.81, 0.0292457/step, 0.259962 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: 970000 2855.0968 12277.3900 6584.4410 254.0674 -120667.1226 1285.6320 0.0000 0.0000 31850.0087 -65560.4868 310.1506 -65344.6027 -65331.9878 309.4700 -104.5640 -90.5510 459621.2346 -49.0361 -48.9435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 970000 WRITING COORDINATES TO DCD FILE AT STEP 970000 WRITING COORDINATES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 970050 449.392 108.59 151.334 108.59 -491.443 -170.202 151.334 -170.202 -533.192 GPRESSURE: 970050 423.114 183.701 -8.92817 168.715 -480.034 -30.3254 170.032 -356.219 -437.277 PRESSAVG: 970050 41.2311 89.2789 81.9999 89.2789 -203.638 -16.916 81.9999 -16.916 22.6649 GPRESSAVG: 970050 40.5626 93.7035 69.9871 92.8072 -207.414 -17.0263 82.5268 -13.4641 28.4759 ENERGY: 970050 2898.1567 12252.5105 6590.9429 266.1769 -120694.0876 1235.9657 0.0000 0.0000 31962.0982 -65488.2368 311.2421 -65269.7894 -65265.3217 309.4196 -191.7476 -164.7326 459205.9929 -46.5808 -46.1251 PRESSURE: 970100 349.26 -236.19 -159.14 -236.19 -343.261 227.969 -159.14 227.969 3.77733 GPRESSURE: 970100 274.853 -138.434 -184.041 -279.897 -268.741 331.016 -17.335 133.352 45.8729 PRESSAVG: 970100 134.997 66.7437 64.1256 66.7437 -20.5522 -78.8917 64.1256 -78.8917 7.67357 GPRESSAVG: 970100 126.912 68.763 64.1479 56.2251 -18.3129 -82.879 67.2648 -89.0838 14.5527 ENERGY: 970100 2832.2116 12431.3076 6574.3058 257.4379 -120839.0198 1369.8172 0.0000 0.0000 31790.1333 -65583.8063 309.5676 -65363.3051 -65363.1161 310.3033 3.2588 17.3281 459175.9154 40.7060 41.0506 PRESSURE: 970150 471.649 119.624 16.3193 119.624 -268.995 88.4825 16.3193 88.4825 -216.908 GPRESSURE: 970150 397.527 140.079 4.87983 37.042 -252.477 73.683 88.0064 80.2938 -90.0096 PRESSAVG: 970150 141.002 39.6052 36.5954 39.6052 -126.722 97.2372 36.5954 97.2372 -5.3556 GPRESSAVG: 970150 142.15 41.919 51.2147 50.2067 -127.866 103.313 29.5631 115.878 -7.49882 ENERGY: 970150 2827.0525 12425.5013 6565.3810 263.1098 -120667.4771 1318.5204 0.0000 0.0000 31723.4847 -65544.4274 308.9185 -65323.2906 -65329.0084 309.5033 -4.7513 18.3467 459087.7230 2.9750 2.2617 PRESSURE: 970200 316.606 -149.666 357.603 -149.666 -338.667 185.463 357.603 185.463 -282.629 GPRESSURE: 970200 234.9 -139.28 270.35 -155.025 -273.629 88.7008 239.535 169.051 -233.099 PRESSAVG: 970200 97.0302 -20.2149 53.0849 -20.2149 -206.785 135.424 53.0849 135.424 -41.2951 GPRESSAVG: 970200 84.019 -14.1396 52.6619 -25.7607 -203.097 150.114 55.5786 129.668 -38.2878 ENERGY: 970200 2880.8324 12417.1257 6532.8450 280.4802 -120782.6505 1387.5750 0.0000 0.0000 31815.5526 -65468.2395 309.8151 -65249.2576 -65242.8760 309.7196 -101.5635 -90.6091 459314.2394 -50.3499 -52.4552 PRESSURE: 970250 -173.97 -165.301 -131.291 -165.301 228.492 204.353 -131.291 204.353 103.922 GPRESSURE: 970250 -123.355 -195.036 -186.728 -196.179 171.099 137.022 -26.6905 175.493 150.461 PRESSAVG: 970250 70.8765 97.9405 32.8529 97.9405 -137.651 2.53058 32.8529 2.53058 -102.124 GPRESSAVG: 970250 80.6133 88.8947 25.9284 89.6767 -140.682 0.372663 38.9043 -2.43567 -105.404 ENERGY: 970250 2897.0164 12356.7594 6578.0778 276.7996 -120971.2393 1491.2103 0.0000 0.0000 31777.3407 -65594.0351 309.4430 -65370.4489 -65379.8144 310.1062 52.8145 66.0682 459289.5398 -56.2997 -55.1577 PRESSURE: 970300 -434.494 -7.24138 224.738 -7.24138 -21.5833 -249.377 224.738 -249.377 -106.17 GPRESSURE: 970300 -428.555 -141.508 155.571 5.981 104.145 -241.471 313.202 -229.871 -200.512 PRESSAVG: 970300 72.144 -101.329 69.0963 -101.329 -118.843 -20.9549 69.0963 -20.9549 59.8845 GPRESSAVG: 970300 66.5125 -94.904 85.9019 -104.327 -121.927 -20.3912 69.823 -17.0877 61.0168 ENERGY: 970300 2888.5587 12367.1289 6533.7269 255.4011 -120886.4033 1362.2883 0.0000 0.0000 31903.9560 -65575.3434 310.6759 -65350.4193 -65365.1471 309.7111 -187.4160 -174.9740 458970.4934 4.3953 1.8673 PRESSURE: 970350 -385.19 184.777 -185.197 184.777 -176.217 217.128 -185.197 217.128 -177.767 GPRESSURE: 970350 -276.169 58.4971 -173.584 147.581 -220.001 231.681 -87.2954 385.364 -207.466 PRESSAVG: 970350 11.5484 123.687 46.3978 123.687 -182.557 -2.39652 46.3978 -2.39652 -11.4668 GPRESSAVG: 970350 16.6701 108.936 42.1934 136.465 -189.816 -6.20409 44.9706 -0.781002 -7.38403 ENERGY: 970350 2924.4427 12346.9426 6563.3059 278.7307 -120826.1051 1330.7871 0.0000 0.0000 31840.6977 -65541.1983 310.0599 -65322.1032 -65315.0239 309.4206 -246.3913 -234.5453 458698.3295 -60.8252 -60.1766 PRESSURE: 970400 -5.23198 215.973 280.56 215.973 158.981 82.3337 280.56 82.3337 86.4123 GPRESSURE: 970400 -18.6062 235.168 340.548 234.444 283.134 209.992 114.029 -2.1592 -3.24343 PRESSAVG: 970400 131.968 19.0348 66.3895 19.0348 25.6426 -30.7916 66.3895 -30.7916 -0.0608954 GPRESSAVG: 970400 139.248 38.54 67.2081 10.5439 33.0623 -31.2064 53.3851 -37.4567 -7.11917 ENERGY: 970400 2869.0687 12413.9053 6565.7181 276.0948 -120818.4606 1319.1282 0.0000 0.0000 31757.0366 -65617.5090 309.2453 -65397.3687 -65394.9378 310.3307 80.0539 87.0948 458330.4127 52.5166 55.0638 PRESSURE: 970450 -311.478 -191.26 -14.0227 -191.26 -142.473 260.63 -14.0227 260.63 -625.748 GPRESSURE: 970450 -227.025 -88.5721 -18.4397 -40.6346 -170.952 212.818 -125.385 182.495 -564.178 PRESSAVG: 970450 -116.534 99.8604 45.6063 99.8604 -144.749 -93.0809 45.6063 -93.0809 -17.5462 GPRESSAVG: 970450 -118.624 95.284 38.9222 111.078 -153.351 -101.982 53.0296 -75.3407 -5.64686 ENERGY: 970450 2921.1036 12331.4057 6628.0970 247.0237 -120896.0393 1194.0219 0.0000 0.0000 31886.3386 -65688.0487 310.5044 -65468.8042 -65463.1656 309.4058 -359.8997 -320.7185 458627.5117 -92.9432 -92.5407 PRESSURE: 970500 262.386 -40.6044 280.563 -40.6044 80.6982 -107.882 280.563 -107.882 -62.9726 GPRESSURE: 970500 221.127 -179.409 269.739 37.1966 155.643 -154.494 104.713 -30.46 2.74425 PRESSAVG: 970500 100.045 29.9967 67.1726 29.9967 -152.344 -41.7485 67.1726 -41.7485 4.06653 GPRESSAVG: 970500 96.6201 37.2979 64.7602 35.1028 -145.195 -31.2699 72.5209 -50.6752 -0.164961 TIMING: 970500 CPU: 6307.43, 0.0292392/step Wall: 6307.43, 0.0292392/step, 0.255843 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: 970500 2939.0044 12456.5736 6570.8317 253.6082 -120953.8488 1254.2864 0.0000 0.0000 31780.9144 -65698.6300 309.4778 -65477.5719 -65475.6878 309.6577 93.3706 126.5049 459053.2963 -16.0776 -16.2468 PRESSURE: 970550 -200.774 -16.642 183.008 -16.642 -374.851 -16.9455 183.008 -16.9455 374.938 GPRESSURE: 970550 -234.765 89.3917 81.9385 15.1832 -285.258 58.8953 381.625 -27.477 376.921 PRESSAVG: 970550 41.732 -2.33037 99.6965 -2.33037 -124.043 -157.493 99.6965 -157.493 8.58691 GPRESSAVG: 970550 38.0791 -13.0459 99.0325 -8.39575 -116.149 -161.175 102.104 -151.833 3.86295 ENERGY: 970550 2871.1723 12520.2899 6590.5565 251.6756 -120942.3060 1237.9783 0.0000 0.0000 31776.6154 -65694.0181 309.4359 -65472.9259 -65472.9325 309.6833 -66.8958 -47.7006 458458.4401 -24.5748 -24.7357 PRESSURE: 970600 -260.166 -4.88485 47.7066 -4.88485 -290.182 77.4026 47.7066 77.4026 -336.085 GPRESSURE: 970600 -233.891 -45.7925 -93.2001 -99.9288 -283.505 120.059 45.625 -4.15929 -328.843 PRESSAVG: 970600 -10.5823 -10.3489 -34.7672 -10.3489 -153.535 54.6203 -34.7672 54.6203 67.3205 GPRESSAVG: 970600 -10.4583 5.24065 -25.2743 -16.2632 -150.705 52.7905 -32.6947 49.9189 65.6269 ENERGY: 970600 2864.7871 12443.8241 6597.0592 252.9781 -120502.9793 1070.9248 0.0000 0.0000 31568.2566 -65705.1495 307.4070 -65484.0670 -65484.2906 308.5350 -295.4776 -282.0799 458910.8999 -32.2655 -31.8453 PRESSURE: 970650 70.5998 -23.0828 193.404 -23.0828 -211.596 -167.452 193.404 -167.452 283.728 GPRESSURE: 970650 128.064 -13.1907 179.556 84.7027 -191.6 -155.393 230.676 -166.506 281.31 PRESSAVG: 970650 56.3832 -66.4589 61.9618 -66.4589 -231.726 -70.8219 61.9618 -70.8219 -71.4678 GPRESSAVG: 970650 55.1101 -76.9962 59.8218 -66.2929 -242.193 -67.8293 60.7606 -64.5849 -61.6868 ENERGY: 970650 2932.5002 12400.9806 6591.9879 269.9528 -120889.7792 1298.4589 0.0000 0.0000 31753.9781 -65641.9207 309.2155 -65420.9628 -65422.2091 308.6802 47.5771 72.5912 458039.1344 -82.2703 -82.9232 PRESSURE: 970700 -79.2694 -30.1367 283.21 -30.1367 121.668 176.768 283.21 176.768 46.136 GPRESSURE: 970700 -15.5712 -33.2872 300.996 -25.2274 189.984 152.868 331.624 143.846 24.0944 PRESSAVG: 970700 74.7882 10.5571 93.8461 10.5571 -159.682 -78.7294 93.8461 -78.7294 54.1187 GPRESSAVG: 970700 78.48 13.8039 99.1813 5.50524 -160.751 -76.7138 96.4048 -82.3815 49.2534 ENERGY: 970700 2838.4988 12382.2102 6548.9011 252.8307 -120895.8124 1369.7559 0.0000 0.0000 31955.3373 -65548.2784 311.1763 -65329.8747 -65322.1267 309.9410 29.5115 66.1689 458686.4667 -10.2582 -11.0058 PRESSURE: 970750 361.274 70.0262 72.8094 70.0262 -149.009 -79.0447 72.8094 -79.0447 -467.329 GPRESSURE: 970750 324.372 -54.7462 56.3651 188.909 -147.289 -94.5353 -44.4712 -126.393 -384.666 PRESSAVG: 970750 150.993 -86.4384 12.7343 -86.4384 -13.1644 -14.5266 12.7343 -14.5266 37.6853 GPRESSAVG: 970750 152.839 -91.0897 12.2215 -87.8671 -14.9672 -11.4539 5.06814 -24.3389 31.7589 ENERGY: 970750 2818.3670 12476.5905 6573.5900 249.5812 -120946.2853 1540.6729 0.0000 0.0000 31833.2212 -65454.2625 309.9871 -65235.5298 -65232.1691 310.3145 -85.0211 -69.1941 458298.1577 58.5046 56.5436 PRESSURE: 970800 236.785 211.169 -26.2728 211.169 200.848 -49.527 -26.2728 -49.527 414.394 GPRESSURE: 970800 271.335 139.303 -94.2785 127.791 160.396 -55.6359 -12.053 65.8435 452.867 PRESSAVG: 970800 110.611 -53.1918 36.2437 -53.1918 -158.942 44.9447 36.2437 44.9447 -92.5145 GPRESSAVG: 970800 107.987 -38.6378 29.9152 -58.4187 -163.271 47.5628 40.6006 56.3362 -86.0821 ENERGY: 970800 2851.2594 12488.7940 6559.5149 265.7317 -120788.5971 1353.4785 0.0000 0.0000 31787.7614 -65482.0572 309.5445 -65262.8157 -65256.7724 310.8248 284.0089 294.8659 457662.7840 -46.9486 -47.1222 PRESSURE: 970850 544.874 97.3811 172.852 97.3811 -142.171 66.178 172.852 66.178 -474.751 GPRESSURE: 970850 568.196 -10.7766 292.675 35.7566 -115.747 -48.7655 200.546 22.7005 -428.821 PRESSAVG: 970850 79.1776 -108.505 44.9918 -108.505 -64.8773 21.5459 44.9918 21.5459 24.7092 GPRESSAVG: 970850 74.0729 -111.822 41.587 -105.521 -59.8848 15.5356 50.0869 16.478 25.6833 ENERGY: 970850 2885.4881 12432.3934 6613.1278 231.8691 -120976.1287 1325.5320 0.0000 0.0000 31910.3543 -65577.3640 310.7383 -65355.3728 -65359.7306 311.2245 -24.0160 7.8760 458088.0368 13.0031 13.2904 PRESSURE: 970900 66.8393 -120.414 155.12 -120.414 11.3867 -43.1936 155.12 -43.1936 218.568 GPRESSURE: 970900 89.1824 -55.7446 59.826 73.1324 109.381 -3.38907 -11.0979 3.60866 151.589 PRESSAVG: 970900 225.712 -31.0072 -37.1587 -31.0072 96.994 40.8497 -37.1587 40.8497 101.946 GPRESSAVG: 970900 226.681 -27.5409 -27.2267 -26.0038 100.016 34.3288 -34.7543 33.1331 98.5531 ENERGY: 970900 2877.9517 12468.0113 6574.0725 242.6576 -120922.7823 1421.0353 0.0000 0.0000 31872.4523 -65466.6015 310.3692 -65248.9817 -65240.7452 310.3748 98.9312 116.7174 458540.5761 141.5507 141.7500 PRESSURE: 970950 -284.68 -244.533 90.7714 -244.533 -136.619 77.9629 90.7714 77.9629 -362.612 GPRESSURE: 970950 -342.947 -289.011 22.9333 -239.722 -67.0296 -6.61899 14.7614 208.768 -337.013 PRESSAVG: 970950 -21.4026 -88.4499 17.7613 -88.4499 13.017 -98.7362 17.7613 -98.7362 68.4931 GPRESSAVG: 970950 -28.3553 -89.6196 4.42916 -95.0692 12.595 -93.7233 10.1609 -88.9911 68.8534 ENERGY: 970950 2896.4233 12401.7594 6579.4441 251.8588 -120500.0432 1064.8207 0.0000 0.0000 31812.6292 -65493.1076 309.7866 -65272.7807 -65273.2568 310.7393 -261.3038 -248.9964 459125.0167 20.0358 17.6977 WRITING COORDINATES TO DCD FILE AT STEP 971000 WRITING COORDINATES TO RESTART FILE AT STEP 971000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 971000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 971000 -326.146 -183.474 -116.437 -183.474 542.74 -108.023 -116.437 -108.023 224.254 GPRESSURE: 971000 -105.546 -89.3407 -158.409 -203.283 478.598 -189.17 67.2409 -140.626 131.542 PRESSAVG: 971000 -52.6272 -66.7599 108.614 -66.7599 -192.152 -58.58 108.614 -58.58 9.54474 GPRESSAVG: 971000 -46.2357 -64.0595 113.659 -68.4646 -196.403 -54.6166 116.549 -55.1848 4.79676 TIMING: 971000 CPU: 6321.89, 0.0289099/step Wall: 6321.89, 0.0289099/step, 0.248946 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: 971000 2809.3292 12335.2514 6578.7015 256.9093 -120743.2688 1369.3423 0.0000 0.0000 31944.7965 -65448.9387 311.0736 -65229.9560 -65225.1427 310.5200 146.9494 168.1982 458817.1111 -78.4116 -79.2806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 971000 PRESSURE: 971050 403.972 38.3375 -103.635 38.3375 -120.331 -135.522 -103.635 -135.522 14.0563 GPRESSURE: 971050 386.622 -25.9649 -18.7373 32.0386 54.6184 -236.481 -227.918 -286.786 -47.8927 PRESSAVG: 971050 101.197 -82.0962 33.0931 -82.0962 -135.788 -119.827 33.0931 -119.827 8.09581 GPRESSAVG: 971050 100.032 -86.7029 33.2275 -81.6086 -140.106 -111.495 25.7848 -129.446 6.4 ENERGY: 971050 2913.8278 12405.7297 6602.1588 256.7951 -120923.3389 1433.1271 0.0000 0.0000 31944.7629 -65366.9375 311.0733 -65150.1540 -65138.3157 310.3217 99.2322 131.1160 458257.1027 -8.8317 -11.2246 PRESSURE: 971100 167.348 7.3517 -46.2824 7.3517 -422.358 -79.5005 -46.2824 -79.5005 -337.997 GPRESSURE: 971100 20.8205 32.6629 -3.77492 98.8485 -247.133 -92.2925 65.0704 -7.10552 -283.755 PRESSAVG: 971100 346.221 -104.063 52.7457 -104.063 -52.9789 -47.2572 52.7457 -47.2572 64.6795 GPRESSAVG: 971100 335.871 -115.952 48.5599 -93.6079 -44.509 -49.3004 54.2915 -50.5231 65.1451 ENERGY: 971100 2897.2345 12453.1316 6591.6246 241.2413 -120865.1905 1376.3977 0.0000 0.0000 31791.5292 -65514.0315 309.5812 -65290.7076 -65302.9435 310.4628 -197.6694 -170.0225 458593.8776 119.3074 118.8357 PRESSURE: 971150 303.881 -169.838 -6.06625 -169.838 375.133 171.268 -6.06625 171.268 -339.631 GPRESSURE: 971150 402.117 -142.872 33.0001 -209.98 284.06 170.708 -299.594 221.224 -220.981 PRESSAVG: 971150 187.506 -22.1258 -124.558 -22.1258 -34.5378 -105.75 -124.558 -105.75 23.6192 GPRESSAVG: 971150 196.515 -9.67019 -120.547 -38.3345 -45.6707 -101.624 -129.033 -95.5078 26.2313 ENERGY: 971150 2916.6442 12314.4739 6617.1461 249.8887 -120896.1486 1458.0805 0.0000 0.0000 31733.1584 -65606.7567 309.0127 -65383.6934 -65394.4589 310.0047 113.1276 155.0652 458653.2622 58.8623 59.0252 PRESSURE: 971200 642.408 -240.817 228.36 -240.817 -173.374 -107.817 228.36 -107.817 363.262 GPRESSURE: 971200 666.503 -309.842 236.555 -245.143 -100.408 -133.025 193.787 -68.5542 379.695 PRESSAVG: 971200 143.831 -104.5 27.7159 -104.5 162.586 -52.8108 27.7159 -52.8108 32.2724 GPRESSAVG: 971200 133.709 -107.77 15.3529 -105.993 167.483 -54.4681 31.6934 -70.3452 33.8908 ENERGY: 971200 2890.7997 12278.4213 6573.8691 255.2194 -120887.6050 1591.8091 0.0000 0.0000 31653.2943 -65644.1921 308.2350 -65427.5260 -65413.6392 308.7169 277.4321 315.2634 457735.3125 112.8963 111.6942 PRESSURE: 971250 261.424 -313.723 193.747 -313.723 -339.094 81.3669 193.747 81.3669 -42.2141 GPRESSURE: 971250 296.431 -233.002 176.761 -355.122 -333.949 27.6888 88.2224 76.4544 -10.6019 PRESSAVG: 971250 161.643 -69.4912 7.45453 -69.4912 74.8564 8.11132 7.45453 8.11132 59.856 GPRESSAVG: 971250 164.314 -59.1492 2.52339 -60.7616 74.5242 5.25078 1.02215 21.5816 53.08 ENERGY: 971250 2907.1795 12408.0562 6612.6551 250.8339 -120952.2307 1323.1876 0.0000 0.0000 31819.7424 -65630.5761 309.8559 -65414.6765 -65399.9980 309.8653 -39.9613 -16.0398 457986.5944 98.7851 97.3061 PRESSURE: 971300 174.633 117.978 -34.6742 117.978 342.4 42.4307 -34.6742 42.4307 913.767 GPRESSURE: 971300 253.793 129.011 -122.325 300.862 346.379 -2.5214 50.208 40.6433 905.145 PRESSAVG: 971300 14.9382 62.146 -31.6245 62.146 -221.446 119.785 -31.6245 119.785 -4.02925 GPRESSAVG: 971300 18.0618 56.3523 -26.0488 63.015 -220.961 129.649 -28.8459 113.504 0.508797 ENERGY: 971300 2828.7911 12395.7957 6613.0898 255.3786 -121005.6394 1409.4219 0.0000 0.0000 31895.1294 -65608.0329 310.5900 -65391.6815 -65379.2980 309.4201 476.9333 501.7721 457783.3567 -70.1791 -67.4634 PRESSURE: 971350 -106.179 84.0277 -168.977 84.0277 577.163 -158.551 -168.977 -158.551 208.748 GPRESSURE: 971350 -51.5179 147.27 -169.596 14.9181 544.951 -146.338 -49.9652 -173.854 248.353 PRESSAVG: 971350 85.1545 -70.3551 79.8033 -70.3551 103.006 57.5198 79.8033 57.5198 -15.4401 GPRESSAVG: 971350 87.2535 -74.2268 75.5771 -69.5605 103.28 49.7313 85.1846 67.7886 -14.9392 ENERGY: 971350 2813.0177 12567.1479 6549.0895 280.6375 -120962.1779 1339.1198 0.0000 0.0000 31857.8508 -65555.3146 310.2270 -65330.3300 -65349.7364 310.1182 226.5773 247.2619 459052.9884 57.5733 58.5315 PRESSURE: 971400 -232.687 -215.705 -49.1824 -215.705 -242.997 -9.17164 -49.1824 -9.17164 -271.516 GPRESSURE: 971400 -86.4965 -130.294 23.4833 -224.477 -308.113 -140.302 -27.2085 141.224 -261.711 PRESSAVG: 971400 35.2102 134.018 49.694 134.018 -78.862 146.141 49.694 146.141 -81.9398 GPRESSAVG: 971400 28.4691 137.667 55.6862 116.738 -82.1784 157.868 39.1629 137.466 -71.4426 ENERGY: 971400 2938.9655 12287.5170 6553.3208 268.1752 -120995.6121 1314.2190 0.0000 0.0000 32091.7231 -65541.6914 312.5044 -65320.9618 -65322.5518 310.5134 -249.0667 -218.7735 459018.9774 -41.8639 -41.7173 PRESSURE: 971450 -160.737 -42.5527 -122.508 -42.5527 379.183 -32.7605 -122.508 -32.7605 90.7981 GPRESSURE: 971450 -177.583 -116.445 -138.089 187.107 280.528 -166.76 -131.369 52.4572 178.852 PRESSAVG: 971450 80.6596 -106.067 51.9817 -106.067 -48.1961 -45.2019 51.9817 -45.2019 68.6864 GPRESSAVG: 971450 82.8505 -109.264 46.323 -90.114 -49.3735 -52.1783 54.7388 -29.7016 65.614 ENERGY: 971450 2887.1475 12603.3150 6514.4476 277.4834 -121128.2247 1501.7888 0.0000 0.0000 31730.2442 -65613.7984 308.9844 -65390.6808 -65397.6038 310.4197 103.0814 93.9324 458833.9584 33.7166 33.0303 PRESSURE: 971500 415.134 198.916 15.587 198.916 292.653 136.743 15.587 136.743 312.171 GPRESSURE: 971500 479.436 38.789 -19.2395 306.494 348.98 128.289 60.2605 65.1269 284.555 PRESSAVG: 971500 231.063 -37.5919 -114.702 -37.5919 173.947 -28.2276 -114.702 -28.2276 129.495 GPRESSAVG: 971500 223.673 -37.2999 -112.997 -39.1416 180.93 -24.6033 -124.229 -31.8156 126.558 TIMING: 971500 CPU: 6336.31, 0.0288353/step Wall: 6336.31, 0.0288353/step, 0.244299 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: 971500 2913.7154 12514.9565 6534.2000 252.4034 -121053.4940 1502.1729 0.0000 0.0000 31624.7105 -65711.3354 307.9567 -65486.4887 -65498.1148 309.8687 339.9858 370.9903 458615.9944 178.1685 177.0535 PRESSURE: 971550 50.0718 10.7998 -97.1823 10.7998 79.2474 -13.9707 -97.1823 -13.9707 -332.702 GPRESSURE: 971550 117.208 21.5821 -107.037 -44.8802 6.91018 -164.638 -20.4737 116.913 -248.289 PRESSAVG: 971550 -13.6561 -24.8835 -119.514 -24.8835 -229.593 180.043 -119.514 180.043 1.40281 GPRESSAVG: 971550 -13.6466 -26.4287 -126.503 -29.9663 -229.295 172.66 -106.33 182.34 5.50674 ENERGY: 971550 2903.2783 12419.9381 6505.8300 260.7901 -120845.1325 1230.7504 0.0000 0.0000 31840.4912 -65684.0545 310.0579 -65464.3344 -65456.7529 309.6673 -67.7942 -41.3903 458834.9380 -80.6156 -79.1450 PRESSURE: 971600 -137.502 44.0765 -10.6145 44.0765 -504.815 -180.469 -10.6145 -180.469 513.812 GPRESSURE: 971600 -102.038 -55.3565 -31.5212 60.2005 -388.715 -126.514 65.3435 -31.2241 460.789 PRESSAVG: 971600 120.425 -37.5472 29.5633 -37.5472 -132.711 82.5319 29.5633 82.5319 81.5209 GPRESSAVG: 971600 112.84 -48.5981 32.5079 -35.0923 -130.648 87.6534 14.4931 80.671 88.1788 ENERGY: 971600 2890.0558 12493.8706 6565.6511 271.3155 -120616.0468 1098.9124 0.0000 0.0000 31521.1641 -65775.0772 306.9484 -65554.3725 -65551.6067 308.8941 -42.8351 -9.9881 458823.1765 23.0781 23.4570 PRESSURE: 971650 -85.4896 -41.1726 -147.034 -41.1726 -352.437 -310.385 -147.034 -310.385 56.8386 GPRESSURE: 971650 65.9709 88.3022 -132.182 -9.42731 -386.888 -415.961 -93.9108 -273.447 23.5706 PRESSAVG: 971650 49.5561 -164.294 15.4686 -164.294 -256.035 100.383 15.4686 100.383 -24.7366 GPRESSAVG: 971650 57.0842 -156.129 5.66557 -157.108 -259.575 104.692 22.9096 96.722 -28.8172 ENERGY: 971650 2862.0470 12469.4676 6559.0346 286.9713 -120937.6379 1363.6147 0.0000 0.0000 31713.5558 -65682.9469 308.8219 -65461.0105 -65463.4471 309.5761 -127.0292 -99.1157 458949.4867 -77.0719 -77.1027 PRESSURE: 971700 360.992 107.29 35.7508 107.29 -59.043 -251.696 35.7508 -251.696 -187.11 GPRESSURE: 971700 359.467 31.2737 -69.7759 156.92 -11.3604 -151.961 -17.9575 -260.995 -133.667 PRESSAVG: 971700 -28.0421 111.333 -29.6547 111.333 -101.112 -37.7155 -29.6547 -37.7155 -38.71 GPRESSAVG: 971700 -20.9609 107.086 -12.9075 94.8883 -101.409 -40.5806 -47.7335 -35.8959 -43.6428 ENERGY: 971700 2847.6117 12436.3534 6543.9898 279.0034 -121471.4095 1860.4791 0.0000 0.0000 31755.9485 -65748.0235 309.2347 -65524.1656 -65531.5010 309.7897 38.2798 71.4799 458414.3120 -55.9547 -55.3377 PRESSURE: 971750 47.28 -65.961 1.37414 -65.961 158.349 -79.0072 1.37414 -79.0072 195.698 GPRESSURE: 971750 28.64 -103.963 11.2754 23.0623 164.31 4.24376 23.5732 -181.724 316.08 PRESSAVG: 971750 -24.1924 -32.3444 20.736 -32.3444 136.354 66.1068 20.736 66.1068 40.3478 GPRESSAVG: 971750 -19.1503 -26.6967 18.6403 -23.5462 139.407 65.5661 25.3604 59.0699 34.5898 ENERGY: 971750 2888.0469 12374.7375 6498.7720 257.0723 -121217.8805 1660.7230 0.0000 0.0000 31759.6724 -65778.8564 309.2709 -65556.3960 -65562.0202 309.4936 133.7757 169.6770 458975.4627 50.8365 51.6156 PRESSURE: 971800 113.005 -108.586 -56.5754 -108.586 -399.792 -53.6018 -56.5754 -53.6018 18.0064 GPRESSURE: 971800 -45.4803 -123.634 122.217 -79.348 -318.23 -39.0435 13.968 36.704 84.5677 PRESSAVG: 971800 48.2213 -60.7312 -98.2464 -60.7312 58.5277 81.0263 -98.2464 81.0263 14.3825 GPRESSAVG: 971800 40.0846 -65.4559 -97.7955 -70.1282 50.8855 84.5552 -97.6747 81.6617 27.4489 ENERGY: 971800 2917.0070 12502.0512 6546.0391 251.6059 -121049.7835 1306.3076 0.0000 0.0000 31804.4866 -65722.2860 309.7073 -65503.4115 -65498.1813 308.9245 -89.5934 -93.0474 459299.2802 40.3772 39.4730 PRESSURE: 971850 149.989 98.915 -147.615 98.915 131.914 -5.9403 -147.615 -5.9403 221.709 GPRESSURE: 971850 107.997 148.703 -101.5 110.242 210.887 46.8051 -152.881 61.3633 299.083 PRESSAVG: 971850 74.8238 -2.10919 34.348 -2.10919 82.4504 111.046 34.348 111.046 41.7809 GPRESSAVG: 971850 77.3286 -6.67039 39.1154 2.63998 82.217 109.404 27.5248 109.143 42.6739 ENERGY: 971850 2938.1206 12372.7531 6539.1556 253.2531 -121299.5973 1621.9580 0.0000 0.0000 31916.7923 -65657.5646 310.8009 -65444.6218 -65416.4583 308.7867 167.8710 205.9892 458279.3072 66.3517 67.4065 PRESSURE: 971900 190.471 397.085 -165.324 397.085 159.765 -83.9369 -165.324 -83.9369 19.764 GPRESSURE: 971900 150.753 296.027 -188.707 304.142 224.884 -97.4676 -113.871 -288.22 97.8602 PRESSAVG: 971900 21.9087 30.2372 -9.0011 30.2372 219.896 -73.3256 -9.0011 -73.3256 1.88536 GPRESSAVG: 971900 22.7488 30.6909 -18.2889 31.0903 224.254 -72.8508 -12.1913 -64.6401 0.695298 ENERGY: 971900 2904.6401 12466.3321 6560.5659 262.7863 -120872.3008 1476.3532 0.0000 0.0000 31663.4511 -65538.1721 308.3339 -65315.4240 -65326.9285 309.9585 123.3335 157.8323 459677.2859 81.2299 82.5659 PRESSURE: 971950 116.774 87.4238 -240.57 87.4238 -274.054 118.399 -240.57 118.399 -41.0267 GPRESSURE: 971950 74.8915 127.063 -78.8044 -81.4978 -168.712 18.5412 -308.217 -88.5208 -41.5802 PRESSAVG: 971950 -116.238 52.9157 -75.0933 52.9157 -74.7743 -85.3978 -75.0933 -85.3978 -8.12119 GPRESSAVG: 971950 -115.934 58.0099 -78.0919 43.7411 -70.5623 -100.359 -71.0321 -90.6451 -11.0217 ENERGY: 971950 2994.4693 12382.3584 6631.2159 275.1371 -121114.7884 1511.2785 0.0000 0.0000 31818.9393 -65501.3899 309.8481 -65280.5927 -65280.6728 310.0156 -66.1022 -45.1337 459496.4073 -66.3777 -65.8391 PRESSURE: 972000 -173.054 98.0919 -8.82879 98.0919 123.829 181.256 -8.82879 181.256 117.968 GPRESSURE: 972000 -78.4521 35.941 154.062 97.7244 66.0153 322.962 -213.528 142.801 169.32 PRESSAVG: 972000 96.1053 141.152 -1.51901 141.152 127.75 127.545 -1.51901 127.545 59.883 GPRESSAVG: 972000 97.2984 131.278 -5.54735 143.203 126.176 133.643 -4.66066 131.295 58.3565 TIMING: 972000 CPU: 6350.78, 0.0289505/step Wall: 6350.78, 0.0289505/step, 0.241254 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: 972000 2929.4083 12427.0557 6572.9665 270.7519 -120848.7708 1445.3649 0.0000 0.0000 31639.4665 -65563.7570 308.1004 -65344.5967 -65336.2399 310.3030 22.9140 52.2944 459642.2186 94.5794 93.9437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 972000 WRITING COORDINATES TO DCD FILE AT STEP 972000 WRITING COORDINATES TO RESTART FILE AT STEP 972000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 972000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 972050 303.312 -109.588 146.929 -109.588 136.21 -183.39 146.929 -183.39 312.951 GPRESSURE: 972050 404.515 -77.3695 144.565 -46.5375 101.579 -103.743 187.66 -382.415 349.54 PRESSAVG: 972050 109.146 21.0352 -12.4794 21.0352 -25.814 34.0374 -12.4794 34.0374 -36.0448 GPRESSAVG: 972050 108.688 25.4335 -9.30596 22.2186 -30.5827 36.7454 -10.1376 44.1543 -35.0086 ENERGY: 972050 2869.3996 12401.6697 6574.9734 259.5681 -121124.4539 1771.2920 0.0000 0.0000 31794.5347 -65453.0165 309.6104 -65235.1043 -65225.8875 310.2634 250.8241 285.2116 459506.9448 15.7623 14.3657 PRESSURE: 972100 137.773 152.055 -209.139 152.055 -270.246 -5.31531 -209.139 -5.31531 -346.572 GPRESSURE: 972100 257.928 242.421 -250.262 4.0385 -314.494 -61.2362 18.6424 -149.515 -344.696 PRESSAVG: 972100 57.5322 115.495 -64.705 115.495 -87.4539 -12.8503 -64.705 -12.8503 108.642 GPRESSAVG: 972100 63.3676 111.217 -48.385 102.35 -90.4644 -26.1957 -69.8449 -20.2468 108.886 ENERGY: 972100 2933.7498 12442.6635 6585.9316 262.7361 -120915.7254 1367.1784 0.0000 0.0000 31808.2101 -65515.2560 309.7436 -65289.7448 -65306.5925 310.3141 -159.6817 -133.7538 460371.1902 26.2401 27.2632 PRESSURE: 972150 -158.022 -30.7224 -171.054 -30.7224 -459.852 -59.7101 -171.054 -59.7101 495.078 GPRESSURE: 972150 -225.705 -69.0628 -281.151 64.7324 -442.653 -91.0269 -171.953 -19.4805 573.923 PRESSAVG: 972150 -24.5109 -51.9978 -64.8704 -51.9978 -63.4682 24.7683 -64.8704 24.7683 46.9906 GPRESSAVG: 972150 -23.1132 -56.8845 -60.3115 -40.8058 -62.5868 26.5544 -59.6783 28.9659 46.5447 ENERGY: 972150 2851.0100 12525.3461 6567.4190 240.9787 -120969.5733 1286.6432 0.0000 0.0000 31791.8015 -65706.3747 309.5838 -65486.1766 -65485.6655 309.4374 -40.9322 -31.4781 460012.3202 -13.6628 -13.0518 PRESSURE: 972200 -134.707 282.069 1.10947 282.069 -200.365 -112.143 1.10947 -112.143 -340.321 GPRESSURE: 972200 -211.488 358.482 116.305 290.426 -127.548 -33.2805 -122.595 -49.1147 -257.537 PRESSAVG: 972200 -34.4889 16.4791 -72.489 16.4791 -69.2654 -144.898 -72.489 -144.898 -121.22 GPRESSAVG: 972200 -47.4697 23.3993 -77.3624 24.279 -61.5764 -134.409 -75.6068 -144.946 -113.816 ENERGY: 972200 2938.1017 12495.8947 6533.8360 261.2695 -121368.1261 1708.2565 0.0000 0.0000 31764.6539 -65666.1138 309.3194 -65447.7605 -65443.6892 309.5862 -225.1311 -198.8574 459298.1095 -74.9915 -74.2872 PRESSURE: 972250 -214.691 88.3824 358.895 88.3824 176.924 -14.6295 358.895 -14.6295 -83.1244 GPRESSURE: 972250 -114.968 86.9377 252.233 -11.961 141.411 100.471 412.958 -153.454 -87.5576 PRESSAVG: 972250 231.722 6.58934 58.4195 6.58934 105.178 18.5941 58.4195 18.5941 -19.6053 GPRESSAVG: 972250 240.885 4.93307 67.8561 2.50784 101.59 9.78329 51.4439 20.0003 -24.1034 ENERGY: 972250 2965.9124 12374.3789 6561.3381 266.7802 -121416.8694 1633.2551 0.0000 0.0000 31761.0789 -65854.1258 309.2846 -65632.5899 -65640.4392 309.4418 -40.2971 -20.3716 458815.5381 105.7650 106.1239 PRESSURE: 972300 -120.052 -11.1125 -238.578 -11.1125 -408.058 -44.8228 -238.578 -44.8228 -214.198 GPRESSURE: 972300 -130.177 -12.7571 -258.54 -23.0337 -328.781 -41.1945 -69.371 -54.0096 -180.572 PRESSAVG: 972300 207.111 23.7261 -192.061 23.7261 62.8654 -48.008 -192.061 -48.008 46.8578 GPRESSAVG: 972300 205.143 29.1056 -208.638 22.7617 63.8911 -50.7659 -180.523 -45.0446 45.2158 ENERGY: 972300 2943.7826 12463.9979 6577.7979 244.6600 -121050.2191 1338.4037 0.0000 0.0000 31641.9313 -65839.6459 308.1244 -65617.7048 -65625.5175 308.7104 -247.4358 -213.1767 459587.8980 105.6115 104.7499 PRESSURE: 972350 391.633 261.336 132.615 261.336 -154.586 -46.4524 132.615 -46.4524 -179.247 GPRESSURE: 972350 311.928 200.996 286.853 399.475 -63.967 -93.6208 205.679 -43.5885 -161.437 PRESSAVG: 972350 85.5418 -7.56959 -15.6343 -7.56959 -132.245 92.4439 -15.6343 92.4439 -2.58872 GPRESSAVG: 972350 83.0245 -1.93349 -5.3205 -0.183849 -137.142 104.903 -21.8003 78.1652 -0.348287 ENERGY: 972350 2950.1662 12410.0389 6591.5207 255.1989 -121084.8198 1470.8193 0.0000 0.0000 31562.2688 -65844.8070 307.3486 -65623.1118 -65627.5501 308.8772 19.2667 28.8412 459003.5427 -16.4305 -18.1552 LDB: TIME 6369.12 LOAD: AVG 2.6576 MAX 2.81099 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.807099 LDB: TIME 6369.12 LOAD: AVG 2.6576 MAX 2.70914 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.807099 PRESSURE: 972400 -127.928 73.19 -12.3437 73.19 -0.132201 -163.859 -12.3437 -163.859 -96.2046 GPRESSURE: 972400 -31.2879 77.0379 -91.7621 10.0167 72.8259 -251.112 -154.139 -240.251 -214.925 PRESSAVG: 972400 -73.4175 50.3648 -43.2914 50.3648 -24.6231 -40.8646 -43.2914 -40.8646 38.3438 GPRESSAVG: 972400 -74.6101 48.5321 -51.7842 43.007 -20.8398 -51.4888 -48.2747 -44.0696 39.0178 ENERGY: 972400 2945.2520 12491.5159 6548.4230 272.8343 -121019.5264 1335.2024 0.0000 0.0000 31698.7714 -65727.5274 308.6779 -65506.3955 -65510.2746 309.1866 -74.7550 -57.7958 458935.4729 -19.8989 -18.8107 PRESSURE: 972450 195.454 -179.227 -193.657 -179.227 613.898 -459.595 -193.657 -459.595 341.421 GPRESSURE: 972450 265.834 -209.869 -112.62 -241.477 619.285 -318.488 -31.8798 -417.44 348.464 PRESSAVG: 972450 91.0249 -28.7365 -142.543 -28.7365 117.957 -58.9695 -142.543 -58.9695 18.8073 GPRESSAVG: 972450 95.887 -36.0651 -138.687 -19.993 119.469 -56.7359 -128.717 -43.4047 17.0475 ENERGY: 972450 2829.9578 12362.1234 6600.1825 241.7774 -121258.2293 1610.9937 0.0000 0.0000 31818.1227 -65795.0719 309.8401 -65578.1909 -65565.4937 309.5085 383.5910 411.1941 459031.2601 75.9297 77.4677 PRESSURE: 972500 -292.417 30.5745 -102.98 30.5745 175.528 91.1317 -102.98 91.1317 -18.3895 GPRESSURE: 972500 -252.141 153.297 -215.382 8.88767 249.783 107.434 -125.26 3.92247 -42.4022 PRESSAVG: 972500 166.688 26.703 -130.311 26.703 -73.8999 3.49866 -130.311 3.49866 113.257 GPRESSAVG: 972500 165.614 25.0214 -124.236 37.8466 -81.1353 6.87389 -142.576 -3.10658 117.53 TIMING: 972500 CPU: 6365.31, 0.0290679/step Wall: 6365.31, 0.0290679/step, 0.238195 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: 972500 2846.1508 12431.2137 6516.9333 235.6939 -120801.4614 1372.7981 0.0000 0.0000 31730.1325 -65668.5390 308.9833 -65446.5349 -65454.2456 309.0047 -45.0931 -14.9200 459276.7626 68.6817 67.3364 PRESSURE: 972550 -220.151 -16.746 -357.416 -16.746 117.298 51.5818 -357.416 51.5818 349.524 GPRESSURE: 972550 -203.866 -217.4 -382.619 -102.788 175.801 -25.7164 -240.337 15.5927 326.207 PRESSAVG: 972550 116.423 -109.515 -10.9964 -109.515 88.8578 -104.623 -10.9964 -104.623 110.388 GPRESSAVG: 972550 112.327 -100.952 -28.5044 -123.311 98.2859 -102.47 -5.43889 -113.658 112.724 ENERGY: 972550 2941.2130 12498.8240 6536.6041 255.0472 -121101.4225 1481.3991 0.0000 0.0000 31752.7140 -65635.6211 309.2032 -65414.5613 -65415.3384 309.5306 82.2233 99.3808 459756.1594 105.2229 107.7790 PRESSURE: 972600 520.521 81.0855 -31.3083 81.0855 48.3462 -11.5979 -31.3083 -11.5979 -76.9366 GPRESSURE: 972600 635.915 115.136 -75.5723 -67.2358 8.53804 -103.557 -24.4 73.0009 -43.6873 PRESSAVG: 972600 10.369 7.60789 -72.6112 7.60789 -221.377 123.189 -72.6112 123.189 26.7131 GPRESSAVG: 972600 5.44165 10.1233 -77.6166 2.94776 -220.904 132.781 -69.3647 120.235 26.7451 ENERGY: 972600 2812.1181 12402.4355 6565.9044 244.4469 -120839.1459 1310.9605 0.0000 0.0000 31786.5033 -65716.7772 309.5322 -65498.3707 -65484.3755 309.5594 163.9769 200.2551 459985.1182 -61.4317 -62.9056 PRESSURE: 972650 232.167 88.0926 -151.037 88.0926 -183.117 -5.29385 -151.037 -5.29385 271.147 GPRESSURE: 972650 213.062 109.875 -166.408 -96.1735 -14.48 -26.85 -256.236 150.639 180.628 PRESSAVG: 972650 68.4692 -8.46981 -51.1189 -8.46981 -40.8324 -12.6378 -51.1189 -12.6378 5.1227 GPRESSAVG: 972650 74.6356 -13.6126 -40.9797 -6.72819 -47.9089 -23.5625 -58.3245 -4.54972 -4.58701 ENERGY: 972650 2883.5749 12395.1759 6631.8463 256.8776 -121004.6521 1218.3255 0.0000 0.0000 31889.7495 -65729.1025 310.5376 -65511.1233 -65495.7706 309.3901 106.7322 126.4033 459445.7903 10.9198 7.3799 PRESSURE: 972700 167.448 117.768 -1.51011 117.768 -48.9658 194.761 -1.51011 194.761 245.954 GPRESSURE: 972700 271.419 85.6941 -104.463 -39.1269 -127.217 328.222 14.0943 204.676 260.989 PRESSAVG: 972700 37.5537 -41.2765 127.626 -41.2765 -234.888 49.4568 127.626 49.4568 -31.0556 GPRESSAVG: 972700 22.9371 -35.9287 129.904 -38.2807 -230.898 57.0193 120.924 51.7771 -22.28 ENERGY: 972700 2880.8640 12490.5055 6582.4090 267.4161 -121022.2595 1489.3554 0.0000 0.0000 31699.4541 -65612.2554 308.6845 -65391.4572 -65388.7396 309.0766 121.4788 135.0637 459002.1350 -76.1300 -76.7470 PRESSURE: 972750 -51.6476 55.3457 -305.331 55.3457 342.67 74.2677 -305.331 74.2677 -799.158 GPRESSURE: 972750 13.135 -71.454 -351.501 -10.3338 286.291 50.6449 -117.15 -22.596 -767.784 PRESSAVG: 972750 94.0305 33.0394 -98.9294 33.0394 -15.6435 62.7546 -98.9294 62.7546 -55.9944 GPRESSAVG: 972750 102.279 21.4975 -97.1197 28.287 -31.5699 55.7306 -98.1867 62.1007 -66.0665 ENERGY: 972750 2905.4564 12545.3429 6536.3681 254.2926 -121061.9969 1350.9275 0.0000 0.0000 31704.6133 -65764.9961 308.7348 -65542.4596 -65540.1820 310.0272 -169.3787 -156.1194 459355.6675 7.4642 1.5477 PRESSURE: 972800 123.402 174.225 -75.7262 174.225 -602.299 91.9224 -75.7262 91.9224 -324.345 GPRESSURE: 972800 47.1613 190.256 -9.00303 253.866 -500.886 73.0725 -6.37748 136.661 -217.742 PRESSAVG: 972800 70.1365 -17.9047 -45.0717 -17.9047 -215.301 26.179 -45.0717 26.179 3.18001 GPRESSAVG: 972800 59.3791 -6.89844 -36.1728 -11.7114 -208.113 21.2903 -32.0607 31.4143 2.10047 ENERGY: 972800 2860.2991 12596.4906 6536.3915 277.5271 -120984.4846 1244.4322 0.0000 0.0000 31664.7975 -65804.5466 308.3471 -65580.1568 -65591.7517 308.3664 -267.7472 -223.8223 459449.1893 -47.3282 -48.8779 PRESSURE: 972850 384.846 -237.383 -158.208 -237.383 -189.114 -25.5615 -158.208 -25.5615 392.824 GPRESSURE: 972850 383.587 -226.5 -144.615 -188.818 -238.532 -58.601 -228.517 -56.8467 520.207 PRESSAVG: 972850 -62.7663 54.2524 -29.9773 54.2524 -302.552 74.9682 -29.9773 74.9682 -101.69 GPRESSAVG: 972850 -69.2509 53.5234 -23.6416 56.8846 -303.417 84.4128 -37.5829 80.601 -104.61 ENERGY: 972850 2918.2247 12385.7001 6577.1522 252.6177 -121013.7525 1387.5469 0.0000 0.0000 31806.1526 -65686.3584 309.7236 -65466.4533 -65458.4311 308.9595 196.1854 221.7538 458919.8175 -155.6692 -159.0927 PRESSURE: 972900 -271.282 296.781 114.826 296.781 -689.361 287.327 114.826 287.327 -110.521 GPRESSURE: 972900 -240.889 306.19 75.2704 268.505 -735.423 278.048 31.0138 342.97 -19.9209 PRESSAVG: 972900 -114.124 184.334 -87.9769 184.334 -272.966 107.562 -87.9769 107.562 5.21104 GPRESSAVG: 972900 -109.103 187.523 -92.0458 179.668 -279.284 94.4561 -79.849 104.097 4.99942 ENERGY: 972900 2868.4777 12499.4272 6546.2371 268.4253 -120945.5064 1329.0002 0.0000 0.0000 31821.7478 -65612.1912 309.8754 -65385.4576 -65398.9910 310.4371 -357.0545 -332.0776 458822.8584 -127.2930 -127.7960 PRESSURE: 972950 330.912 -117.461 113.438 -117.461 7.8636 7.14704 113.438 7.14704 -128.395 GPRESSURE: 972950 394.587 -59.0042 87.2091 -113.682 -67.1358 -157.111 -13.3383 -11.6518 -70.8409 PRESSAVG: 972950 134.969 130.01 27.5707 130.01 -176.271 30.814 27.5707 30.814 21.8847 GPRESSAVG: 972950 131.137 139.515 22.8424 131.03 -180.438 34.5327 33.0627 19.044 21.0977 ENERGY: 972950 2840.7385 12638.3318 6505.8779 256.3661 -120752.3389 1163.6969 0.0000 0.0000 31783.3970 -65563.9306 309.5020 -65343.2713 -65337.0828 310.3184 70.1271 85.5368 458540.2491 -6.4725 -9.4012 PRESSURE: 973000 -443.878 95.5109 -45.1428 95.5109 -568.701 -74.4239 -45.1428 -74.4239 -662.481 GPRESSURE: 973000 -379.263 38.3505 -144.475 -1.20853 -474.214 -47.7915 -9.7979 -174.725 -677.983 PRESSAVG: 973000 -31.0254 31.134 55.1535 31.134 -208.764 25.8255 55.1535 25.8255 19.2766 GPRESSAVG: 973000 -25.1884 20.0819 57.2547 34.8257 -204.552 22.5602 50.543 29.5774 13.7624 TIMING: 973000 CPU: 6379.81, 0.0289961/step Wall: 6379.81, 0.0289961/step, 0.23358 hours remaining, 81803 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 973000 2896.4268 12482.9644 6578.3525 251.7511 -120936.4756 1213.9287 0.0000 0.0000 31922.7001 -65590.3519 310.8585 -65367.7372 -65368.9552 310.0892 -558.3534 -510.4866 458654.2805 -73.5042 -71.9927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 973000 WRITING COORDINATES TO DCD FILE AT STEP 973000 WRITING COORDINATES TO RESTART FILE AT STEP 973000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 973000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 973050 169.913 93.4695 -176.824 93.4695 -281.632 151.551 -176.824 151.551 139.709 GPRESSURE: 973050 191.558 21.1912 -205.007 365.325 -195.268 152.352 -162.786 279.273 110.057 PRESSAVG: 973050 83.4407 -49.4479 38.9482 -49.4479 -156.599 -31.6207 38.9482 -31.6207 26.5029 GPRESSAVG: 973050 77.1108 -46.0007 30.9266 -46.6299 -156.157 -27 25.0244 -23.7184 27.8952 ENERGY: 973050 2835.8666 12547.7990 6531.7112 267.7662 -120624.1431 1050.0159 0.0000 0.0000 31829.4735 -65561.5106 309.9506 -65337.0829 -65344.8564 309.8648 9.3299 35.4490 459228.6554 -15.5519 -17.0504 PRESSURE: 973100 -303.445 34.1938 -342.316 34.1938 -75.1757 64.3164 -342.316 64.3164 -84.9757 GPRESSURE: 973100 -235.05 -3.46339 -366.31 136.616 -23.2714 110.69 -246.277 138.156 -175.62 PRESSAVG: 973100 -1.39064 -15.305 -118.277 -15.305 -307.412 4.46539 -118.277 4.46539 -21.5698 GPRESSAVG: 973100 -2.74902 -17.1383 -101.928 -12.8286 -307.04 6.47254 -106.108 -4.21498 -15.4712 ENERGY: 973100 2887.3411 12678.7593 6613.1964 258.0398 -120891.8330 1344.6700 0.0000 0.0000 31672.8478 -65436.9786 308.4255 -65209.9761 -65229.1683 309.5718 -154.5320 -144.6468 459073.4862 -110.1240 -108.4200 PRESSURE: 973150 460.214 149.604 91.5779 149.604 86.9999 -70.5722 91.5779 -70.5722 -530.665 GPRESSURE: 973150 385.686 77.3608 118.67 205.541 150.17 -165.257 7.84673 159.118 -476.23 PRESSAVG: 973150 164.977 83.618 -96.6297 83.618 -177.068 3.15583 -96.6297 3.15583 -13.96 GPRESSAVG: 973150 158.781 72.0582 -98.7169 78.5373 -165.969 -5.33589 -103.018 6.90129 -14.0511 ENERGY: 973150 2881.2382 12435.1032 6546.6030 273.5614 -120909.8725 1451.9489 0.0000 0.0000 31819.9309 -65501.4869 309.8577 -65277.6933 -65279.2490 310.6701 5.5165 19.8751 458613.6599 -8.6836 -7.0798 PRESSURE: 973200 -123.018 258.037 52.4989 258.037 -150.713 -1.90891 52.4989 -1.90891 36.5309 GPRESSURE: 973200 -153.32 539.861 50.6242 330.419 -37.3581 -28.4274 71.5744 75.9683 99.4705 PRESSAVG: 973200 -67.7945 -18.2689 53.5746 -18.2689 45.8038 14.5585 53.5746 14.5585 -18.8827 GPRESSAVG: 973200 -62.8223 0.283142 38.7459 -17.6072 34.1979 19.4968 54.2682 9.02169 -13.7893 ENERGY: 973200 2870.7859 12520.5375 6566.8106 239.2562 -120778.2847 1245.3299 0.0000 0.0000 31808.1389 -65527.4257 309.7429 -65301.9737 -65309.9349 310.9129 -79.0666 -30.4024 459381.8513 -13.6245 -14.1379 PRESSURE: 973250 317.964 -157.118 -226.813 -157.118 32.7781 -58.0768 -226.813 -58.0768 356.942 GPRESSURE: 973250 299.4 -264.018 -151.639 -154.97 -7.08025 1.42723 -17.1102 63.8747 437.292 PRESSAVG: 973250 -38.8567 -107.932 -59.2638 -107.932 -212.493 -24.7335 -59.2638 -24.7335 62.0386 GPRESSAVG: 973250 -35.7741 -114.684 -53.07 -98.2469 -210.299 -30.3773 -55.9559 -15.1379 51.9953 ENERGY: 973250 2883.1150 12336.8440 6579.9400 244.9281 -121085.4534 1637.3411 0.0000 0.0000 31782.7035 -65620.5817 309.4952 -65400.6093 -65389.4343 309.6637 235.8949 243.2042 459333.2283 -63.1037 -64.6926 PRESSURE: 973300 -452.259 86.7515 -301.006 86.7515 -534.023 -33.588 -301.006 -33.588 134.67 GPRESSURE: 973300 -426.333 -70.9413 -337.861 35.0599 -484.037 -3.74038 -62.915 42.2726 121.317 PRESSAVG: 973300 31.462 27.0541 -145.688 27.0541 -224.182 -2.6119 -145.688 -2.6119 31.2743 GPRESSAVG: 973300 24.4189 23.2 -154.477 23.1491 -221.032 5.41092 -132.908 -3.55588 39.1598 ENERGY: 973300 2915.3226 12527.1491 6602.1072 249.9882 -120777.9832 1177.4562 0.0000 0.0000 31836.5789 -65469.3810 310.0198 -65249.6629 -65244.5620 309.8046 -283.8707 -263.0178 460406.8667 -53.8152 -52.4843 PRESSURE: 973350 -63.122 -33.3999 92.9423 -33.3999 -1012.06 136.812 92.9423 136.812 -866.449 GPRESSURE: 973350 -87.3589 -24.0556 93.6772 -41.7984 -976.311 220.962 2.07347 92.0064 -776.328 PRESSAVG: 973350 -171.119 -9.79942 -119.372 -9.79942 -264.737 107.874 -119.372 107.874 36.2568 GPRESSAVG: 973350 -158.38 -12.0552 -115.425 -11.9774 -272.217 110.213 -135.867 96.2954 35.6224 ENERGY: 973350 2945.8156 12423.5140 6553.7935 251.0435 -120573.1985 1085.3578 0.0000 0.0000 31895.4614 -65418.2128 310.5932 -65193.0186 -65206.0101 309.9976 -647.2109 -613.3326 460465.1711 -133.1996 -131.6584 PRESSURE: 973400 312.568 225.216 59.0044 225.216 -170.508 108.157 59.0044 108.157 421.487 GPRESSURE: 973400 355.658 315.699 -6.28195 176.026 -149.291 104.383 60.882 102.26 434.877 PRESSAVG: 973400 -34.2001 -19.5261 -45.8551 -19.5261 -141.643 91.761 -45.8551 91.761 6.33811 GPRESSAVG: 973400 -40.4543 -13.934 -48.1807 -12.2749 -132.54 76.7835 -40.0515 104.329 9.83174 ENERGY: 973400 2846.4641 12493.9342 6535.4383 272.3870 -120651.0822 1252.9603 0.0000 0.0000 31930.6213 -65319.2771 310.9356 -65098.3544 -65096.2080 310.8733 187.8492 213.7480 459484.1189 -56.5016 -54.3874 PRESSURE: 973450 -42.563 101.143 -94.674 101.143 -268.446 433.299 -94.674 433.299 74.2698 GPRESSURE: 973450 52.2036 -22.5953 -20.2898 -9.16572 -316.461 301.372 -52.2338 458.796 61.5905 PRESSAVG: 973450 -109.808 -48.1825 -54.6499 -48.1825 -92.7714 108.436 -54.6499 108.436 42.2859 GPRESSAVG: 973450 -102.805 -48.5606 -51.5675 -54.9247 -104.612 111.057 -54.1471 98.4788 41.5536 ENERGY: 973450 2877.8606 12501.7831 6571.8599 261.4819 -120724.6358 1224.3792 0.0000 0.0000 31860.5240 -65426.7471 310.2530 -65206.6033 -65196.9920 310.8363 -78.9130 -67.5555 460175.2335 -53.4311 -55.2877 PRESSURE: 973500 212.543 291.765 43.9887 291.765 -440.614 104.47 43.9887 104.47 89.3978 GPRESSURE: 973500 116.666 332.908 -23.0028 302.085 -401.499 186.836 48.9256 80.9132 194.118 PRESSAVG: 973500 81.244 43.7814 -10.3525 43.7814 -256.759 49.8612 -10.3525 49.8612 -3.79662 GPRESSAVG: 973500 74.4885 42.2851 -5.40661 46.2263 -253.242 51.9039 -16.0195 59.9663 -3.40218 TIMING: 973500 CPU: 6394.36, 0.0290938/step Wall: 6394.36, 0.0290938/step, 0.230326 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: 973500 2916.8267 12526.7199 6565.9874 245.4011 -120687.2905 1203.7722 0.0000 0.0000 31783.8869 -65444.6963 309.5067 -65218.5951 -65233.7230 310.2219 -46.2243 -30.2382 460029.6571 -59.7706 -60.7187 PRESSURE: 973550 -122.748 110.071 -223.279 110.071 -438.07 -248.561 -223.279 -248.561 154.499 GPRESSURE: 973550 -167.101 -5.38393 -249.019 24.2656 -307.25 -295.08 -294.914 -18.4753 116.484 PRESSAVG: 973550 -24.6011 -2.25551 -90.7622 -2.25551 -208.957 -80.7555 -90.7622 -80.7555 11.4337 GPRESSAVG: 973550 -28.9555 -2.52377 -99.0126 -4.45185 -198.763 -78.6213 -90.2973 -81.3681 4.4434 ENERGY: 973550 2899.4490 12458.7005 6566.0515 283.7643 -120831.4958 1323.4294 0.0000 0.0000 31748.6572 -65551.4438 309.1637 -65332.2844 -65324.9237 309.6946 -135.4395 -119.2889 459771.8375 -74.0414 -74.4251 PRESSURE: 973600 109.033 210.578 -250.004 210.578 -127.562 -30.058 -250.004 -30.058 249.968 GPRESSURE: 973600 127.324 175.589 -144.66 207.704 -106.273 -103.93 -263.671 144.203 345.767 PRESSAVG: 973600 -7.07079 45.807 -40.3694 45.807 -183.151 79.2113 -40.3694 79.2113 73.6448 GPRESSAVG: 973600 1.60136 50.2898 -38.013 44.7446 -188.829 77.4929 -32.918 78.005 71.5528 ENERGY: 973600 2810.1887 12378.3115 6538.1434 246.9934 -120833.2669 1240.7931 0.0000 0.0000 31938.3641 -65680.4728 311.0110 -65464.8184 -65446.8594 308.9718 77.1460 122.2729 459434.0019 -38.8591 -38.5583 PRESSURE: 973650 -333.678 -151.48 269.261 -151.48 72.819 -263.517 269.261 -263.517 123.367 GPRESSURE: 973650 -236.518 -123.731 176.835 -115.001 -4.85453 -265.817 202.752 -67.5593 213.72 PRESSAVG: 973650 80.3266 59.5821 -155.73 59.5821 -39.0253 -106.886 -155.73 -106.886 7.61907 GPRESSAVG: 973650 88.0362 59.8139 -152.64 57.6676 -45.7033 -107.38 -154.111 -102.087 14.9124 ENERGY: 973650 2866.0647 12303.8521 6568.1713 255.4039 -120830.2547 1354.7771 0.0000 0.0000 31772.9960 -65708.9896 309.4007 -65489.9841 -65482.3412 308.6709 -45.8307 -9.2177 459243.3534 16.3068 19.0817 PRESSURE: 973700 377.727 80.9917 -409.869 80.9917 43.4121 181.148 -409.869 181.148 196.669 GPRESSURE: 973700 240.897 -32.8445 -418.419 22.1844 198.999 228.588 -410.867 156.713 255.451 PRESSAVG: 973700 -158.663 32.9027 41.9081 32.9027 -146.241 -7.64378 41.9081 -7.64378 72.8222 GPRESSAVG: 973700 -162.265 20.7453 44.2884 40.039 -145.113 -6.32025 38.6864 -9.75539 74.3937 ENERGY: 973700 2794.0129 12508.7363 6574.8228 239.1342 -121099.3522 1507.0164 0.0000 0.0000 31853.2337 -65622.3959 310.1820 -65402.8071 -65399.7472 309.1743 205.9360 231.7822 459956.5164 -77.3608 -77.6613 PRESSURE: 973750 -141.106 136.829 249.296 136.829 266.572 292.533 249.296 292.533 -64.3522 GPRESSURE: 973750 -68.9678 208.817 232.513 124.091 220.361 270.284 144.356 128.019 -52.1065 PRESSAVG: 973750 14.5637 12.6813 -6.54485 12.6813 -66.2481 10.4076 -6.54485 10.4076 94.1561 GPRESSAVG: 973750 14.1639 22.4916 -11.3081 5.17021 -64.588 7.09193 -8.07182 12.4121 89.8906 ENERGY: 973750 2907.6498 12500.3934 6532.7621 250.4858 -120699.0885 1278.7163 0.0000 0.0000 31758.8493 -65470.2318 309.2629 -65247.7889 -65254.4056 309.0766 20.3711 33.0957 459692.2789 14.1572 13.1555 PRESSURE: 973800 260.288 219.92 231.193 219.92 -154.314 -99.4574 231.193 -99.4574 -129.215 GPRESSURE: 973800 219.827 262.99 109.288 116.467 -95.8849 -168.245 228.325 -27.3022 -113.312 PRESSAVG: 973800 -46.2098 27.1746 35.2695 27.1746 -268.483 14.5074 35.2695 14.5074 -1.04279 GPRESSAVG: 973800 -40.9494 13.8103 42.4102 32.2118 -277.982 6.68254 45.5061 9.53298 3.1616 ENERGY: 973800 2881.5167 12483.2155 6578.7827 253.1457 -120731.4965 1371.0394 0.0000 0.0000 31840.8758 -65322.9207 310.0617 -65097.3843 -65113.2345 310.9658 -7.7469 3.5434 459734.0970 -105.2453 -105.2565 PRESSURE: 973850 111.942 125.513 212.691 125.513 -40.8319 21.1615 212.691 21.1615 127.304 GPRESSURE: 973850 66.3593 -0.314984 129.582 130.169 22.0732 53.1272 163.554 82.1461 172.478 PRESSAVG: 973850 94.0171 60.7562 0.689648 60.7562 -4.72708 37.9387 0.689648 37.9387 -39.2915 GPRESSAVG: 973850 87.0047 72.0762 0.00238806 57.7325 12.5642 45.8406 -1.9138 32.1575 -40.9912 ENERGY: 973850 2922.3300 12344.9543 6613.2759 259.6722 -120909.5865 1358.8052 0.0000 0.0000 32107.4004 -65303.1484 312.6571 -65080.8940 -65081.7447 311.0733 66.1381 86.9702 459011.9792 16.6662 19.5259 PRESSURE: 973900 -283.763 37.6589 46.7995 37.6589 -313.209 7.40181 46.7995 7.40181 -25.1202 GPRESSURE: 973900 -152.376 75.8789 71.9196 14.7611 -472.541 -5.85885 4.18303 -83.3536 34.2099 PRESSAVG: 973900 65.9809 28.6674 39.9024 28.6674 61.6444 -13.3535 39.9024 -13.3535 107.931 GPRESSAVG: 973900 77.2814 25.4582 39.6328 23.7508 39.5712 -15.8912 43.0245 -15.3443 110.607 ENERGY: 973900 2899.5363 12400.3078 6544.0027 247.7306 -120606.0406 1221.2839 0.0000 0.0000 31977.6299 -65315.5493 311.3934 -65092.8932 -65094.5330 310.9436 -207.3641 -196.9023 458780.4958 78.5188 75.8199 PRESSURE: 973950 144.247 -319.599 -231.251 -319.599 -333.565 410.179 -231.251 410.179 -71.7209 GPRESSURE: 973950 160.321 -138.091 -338.553 -257.771 -304.77 356.18 -147.273 343.854 -16.142 PRESSAVG: 973950 -74.0564 -2.48875 -6.18736 -2.48875 -153.03 29.6203 -6.18736 29.6203 14.4574 GPRESSAVG: 973950 -71.1866 -3.14165 -5.33455 1.71019 -146.937 32.7755 -7.35653 29.4646 15.6489 ENERGY: 973950 2875.3114 12410.5733 6535.4029 284.0758 -120726.7088 1336.2184 0.0000 0.0000 32000.8374 -65284.2896 311.6194 -65063.5236 -65061.5846 310.9681 -87.0131 -53.5304 459082.0327 -70.8762 -67.4916 WRITING COORDINATES TO DCD FILE AT STEP 974000 WRITING COORDINATES TO RESTART FILE AT STEP 974000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 974000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 974000 -416.748 158.433 101.547 158.433 -413.682 74.294 101.547 74.294 -101.067 GPRESSURE: 974000 -411.445 197.542 391.236 95.9374 -431.984 4.1923 27.0518 50.1802 -11.0208 PRESSAVG: 974000 -11.0993 55.7905 117.97 55.7905 -125.065 176.761 117.97 176.761 43.7935 GPRESSAVG: 974000 -13.9384 71.3859 132.216 62.6917 -120.906 182.371 108.008 170.171 40.9212 TIMING: 974000 CPU: 6408.85, 0.0289887/step Wall: 6408.85, 0.0289886/step, 0.225467 hours remaining, 81830 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 974000 2971.0388 12372.8840 6518.0356 267.8541 -120580.2812 1191.3540 0.0000 0.0000 31898.6353 -65360.4794 310.6241 -65139.3491 -65138.3261 311.1672 -310.4991 -284.8163 460362.6679 -30.7902 -31.3077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 974000 PRESSURE: 974050 76.0756 175.567 37.1517 175.567 -188.957 177.262 37.1517 177.262 543.01 GPRESSURE: 974050 37.4251 145.885 104.571 137.252 -56.6365 97.6868 115.325 196.398 516.542 PRESSAVG: 974050 -196.997 28.2893 8.81354 28.2893 -197.208 65.9201 8.81354 65.9201 -78.5381 GPRESSAVG: 974050 -193.76 12.8678 8.21758 24.5633 -213.209 67.8151 24.417 71.2549 -79.222 ENERGY: 974050 2921.8452 12359.6891 6518.2550 256.0259 -120643.5191 1238.0561 0.0000 0.0000 32170.0539 -65179.5939 313.2672 -64957.8878 -64957.8564 310.8550 143.3762 165.7768 460017.1582 -157.5811 -162.0637 PRESSURE: 974100 -187.085 44.0999 67.7133 44.0999 -317.919 107.564 67.7133 107.564 -230.122 GPRESSURE: 974100 -211.622 -50.1925 30.9599 99.6351 -184.204 110.171 65.9025 -3.00158 -206.613 PRESSAVG: 974100 -55.9201 56.1418 -8.17711 56.1418 -193.669 97.3799 -8.17711 97.3799 -3.61475 GPRESSAVG: 974100 -59.916 71.7045 -10.8149 57.179 -186.536 92.3268 -7.23096 98.6052 -13.904 ENERGY: 974100 2853.3030 12544.2603 6579.7147 244.7889 -120724.9087 1315.2692 0.0000 0.0000 32064.2086 -65123.3639 312.2365 -64902.3089 -64897.3158 312.0916 -245.0421 -200.8132 459760.3994 -84.4012 -86.7853 PRESSURE: 974150 274.688 227.591 185.102 227.591 -254.15 -3.89462 185.102 -3.89462 215.881 GPRESSURE: 974150 298.109 115.225 287.525 0.946483 -293.793 -1.5285 176.921 82.6357 278.774 PRESSAVG: 974150 -21.7455 -141.402 -80.1208 -141.402 -89.8407 -28.6429 -80.1208 -28.6429 -35.1483 GPRESSAVG: 974150 -19.6089 -153.927 -84.648 -147.106 -93.5467 -22.4972 -72.7834 -33.6229 -29.9865 ENERGY: 974150 2823.2787 12645.3210 6516.3657 260.8568 -120751.0034 1323.4840 0.0000 0.0000 32054.4044 -65127.2927 312.1410 -64900.9174 -64913.7595 311.8819 78.8063 94.3633 458983.9599 -48.9115 -47.7140 PRESSURE: 974200 67.7217 149.722 -133.463 149.722 -320.985 -11.8334 -133.463 -11.8334 -127.228 GPRESSURE: 974200 81.4974 54.9833 -118.603 107.609 -271.519 -62.3756 -64.7724 122.027 -117.715 PRESSAVG: 974200 -13.9168 35.8205 -51.3325 35.8205 4.94291 117.235 -51.3325 117.235 59.2334 GPRESSAVG: 974200 -20.4116 41.1831 -52.6497 26.868 10.7531 115.841 -46.8414 121.461 63.6195 ENERGY: 974200 2934.0757 12671.1991 6535.7412 264.6548 -120814.6439 1254.5616 0.0000 0.0000 32129.6815 -65024.7300 312.8740 -64800.3823 -64805.6754 312.8765 -126.8305 -102.5788 459116.1111 16.7531 17.9870 PRESSURE: 974250 -162.297 -193.27 -119.171 -193.27 -552.179 389.346 -119.171 389.346 -420.4 GPRESSURE: 974250 -241.103 -38.438 -131.212 -158.156 -453.774 259.688 -165.035 332.615 -389.357 PRESSAVG: 974250 35.227 -49.2667 35.7809 -49.2667 -78.1125 -3.78779 35.7809 -3.78779 -1.0939 GPRESSAVG: 974250 36.3711 -47.4215 44.065 -29.3915 -73.4546 -13.1493 31.7858 -3.60422 -8.10344 ENERGY: 974250 2942.1217 12560.7916 6527.2082 262.2133 -120375.8946 1118.3804 0.0000 0.0000 31924.4811 -65040.6984 310.8758 -64813.4353 -64827.6969 312.4598 -378.2922 -361.4112 459263.8022 -14.6598 -15.0623 PRESSURE: 974300 138.808 359.949 -74.9673 359.949 -46.3417 -159.48 -74.9673 -159.48 -228.088 GPRESSURE: 974300 72.5976 270.021 -97.8 246.584 46.0077 -289.104 5.52017 -7.43146 -119.723 PRESSAVG: 974300 -85.9466 16.4004 39.2534 16.4004 -205.124 11.5518 39.2534 11.5518 -118.516 GPRESSAVG: 974300 -81.3404 14.5574 34.8898 8.73517 -212.96 28.8837 43.2245 2.06794 -113.348 ENERGY: 974300 2916.7276 12510.6116 6527.1934 250.2063 -120307.9538 1007.2050 0.0000 0.0000 32000.9568 -65095.0530 311.6205 -64876.6761 -64853.8857 311.6055 -45.2072 -0.3725 459442.8672 -136.5287 -135.8828 PRESSURE: 974350 231.882 -73.3602 -202.213 -73.3602 -272.596 -157.552 -202.213 -157.552 23.6391 GPRESSURE: 974350 205.241 -146.983 -142.172 -15.8086 -220.546 -68.7818 -292.098 -11.0587 -47.4023 PRESSAVG: 974350 -84.1718 8.14106 -39.3043 8.14106 -116.936 -47.2591 -39.3043 -47.2591 -18.7741 GPRESSAVG: 974350 -81.6985 12.3171 -34.9318 4.70354 -120.565 -46.9657 -40.1553 -28.8839 -23.5107 ENERGY: 974350 2850.3387 12387.9376 6581.0058 250.9872 -120586.0640 1344.2513 0.0000 0.0000 32125.7714 -65045.7719 312.8360 -64820.3686 -64823.9262 311.4001 -5.6916 -20.9025 459777.1448 -73.2939 -75.2582 PRESSURE: 974400 115.532 149.876 -333.043 149.876 42.7352 12.3648 -333.043 12.3648 81.9156 GPRESSURE: 974400 179.162 169.374 -275.3 228.928 -12.4512 -5.26805 -312.478 -20.6927 181.502 PRESSAVG: 974400 -25.9254 69.5744 -27.4983 69.5744 -164.904 50.2252 -27.4983 50.2252 80.1093 GPRESSAVG: 974400 -31.3258 53.2004 -24.556 78.4929 -160.414 44.0277 -26.9391 42.7523 81.44 ENERGY: 974400 2903.9954 12522.4225 6505.3148 253.8186 -120667.4057 1500.0414 0.0000 0.0000 31922.2363 -65059.5767 310.8540 -64838.4030 -64827.8257 312.2448 80.0610 116.0711 459869.9080 -36.9067 -36.7664 PRESSURE: 974450 510.393 -65.4951 135.019 -65.4951 24.9364 359.223 135.019 359.223 71.8859 GPRESSURE: 974450 567.294 -14.6016 213.147 -121.79 93.9361 336.001 182.97 319.823 57.8911 PRESSAVG: 974450 84.9048 -126.926 -199.03 -126.926 -152.923 86.944 -199.03 86.944 10.5447 GPRESSAVG: 974450 87.2489 -123.811 -210.731 -134.061 -150.18 88.7223 -194.466 81.6174 8.9826 ENERGY: 974450 2907.2667 12483.7207 6579.7316 263.5465 -120676.3467 1423.0567 0.0000 0.0000 31876.8409 -65142.1836 310.4119 -64916.8540 -64918.8792 311.5289 202.4051 239.7071 460672.4428 -19.1579 -17.9829 PRESSURE: 974500 -343.355 -217.457 -331.355 -217.457 -481.854 106.853 -331.355 106.853 -332.592 GPRESSURE: 974500 -211.42 -90.2618 -381.516 -224.397 -476.49 209.618 -235.181 134.994 -306.417 PRESSAVG: 974500 -42.2972 31.8074 -77.1691 31.8074 -110.037 42.286 -77.1691 42.286 -19.4948 GPRESSAVG: 974500 -32.0127 51.5845 -67.477 22.1234 -114.064 47.1051 -82.6079 45.6676 -18.8683 TIMING: 974500 CPU: 6423.37, 0.0290259/step Wall: 6423.37, 0.0290259/step, 0.221725 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: 974500 2921.2352 12603.9655 6596.4422 250.1805 -120805.7664 1342.7815 0.0000 0.0000 32014.9578 -65076.2038 311.7569 -64857.8164 -64834.3835 310.9460 -385.9340 -331.4424 460277.5922 -57.2762 -54.9816 PRESSURE: 974550 -139.995 225.855 227.077 225.855 11.3967 136.4 227.077 136.4 -128.978 GPRESSURE: 974550 -174.631 130.021 204.92 117.477 83.6772 226.9 200.826 28.2152 -71.5948 PRESSAVG: 974550 85.6695 -44.5382 -7.73791 -44.5382 7.81733 -38.4242 -7.73791 -38.4242 36.2006 GPRESSAVG: 974550 72.8446 -56.5269 -10.5031 -46.2921 8.36703 -40.8645 -13.714 -27.145 43.6987 ENERGY: 974550 2960.5631 12610.2349 6533.2930 256.7526 -120668.0615 1166.9743 0.0000 0.0000 31993.6547 -65146.5889 311.5494 -64921.0096 -64922.7267 311.7591 -85.8589 -54.1830 459446.3900 43.2292 41.6368 PRESSURE: 974600 -400.675 53.6221 -138.849 53.6221 -90.4514 120.562 -138.849 120.562 -49.2529 GPRESSURE: 974600 -229.913 155.331 -87.2698 122.778 -146.651 135.239 4.50337 83.0722 -79.3326 PRESSAVG: 974600 -60.2937 50.145 -86.093 50.145 -57.8611 35.8899 -86.093 35.8899 -42.2721 GPRESSAVG: 974600 -55.3533 52.8064 -97.0219 55.7909 -69.8409 38.6873 -74.38 24.6779 -48.0664 ENERGY: 974600 2896.0263 12431.9933 6520.1560 239.4679 -120654.0560 1348.4057 0.0000 0.0000 32118.7422 -65099.2645 312.7675 -64875.6683 -64876.4413 312.0758 -180.1265 -151.9657 458982.5670 -53.4756 -57.7535 PRESSURE: 974650 337.589 -37.6863 -104.442 -37.6863 19.0851 -19.0904 -104.442 -19.0904 411.513 GPRESSURE: 974650 260.415 85.8146 47.2406 -187.796 113.334 56.7348 -228.337 -207.735 454.038 PRESSAVG: 974650 -29.1489 -98.5852 -35.6196 -98.5852 -23.1481 -95.4627 -35.6196 -95.4627 66.417 GPRESSAVG: 974650 -36.4979 -99.3854 -32.208 -96.7796 -21.658 -90.8498 -39.1291 -79.1438 67.4377 ENERGY: 974650 2881.2928 12517.5399 6584.5682 251.7390 -120422.6988 1174.1899 0.0000 0.0000 31958.4002 -65054.9689 311.2061 -64830.9840 -64837.6984 311.1613 256.0624 275.9290 459020.2729 4.7067 3.0939 PRESSURE: 974700 251.62 56.9999 -274.207 56.9999 434.638 38.8348 -274.207 38.8348 93.4462 GPRESSURE: 974700 181.286 15.1604 -174.282 51.8782 485.235 -58.7578 -259.435 -50.2509 198.331 PRESSAVG: 974700 58.0778 -48.5521 -34.8007 -48.5521 19.1112 97.5833 -34.8007 97.5833 109.123 GPRESSAVG: 974700 59.4329 -55.3915 -39.9462 -37.6899 14.5399 80.8567 -32.1905 95.9365 104.877 ENERGY: 974700 2861.5671 12542.0106 6516.4263 262.3525 -120483.6752 1339.6784 0.0000 0.0000 32007.9318 -64953.7086 311.6884 -64729.8236 -64734.0772 312.5965 259.9013 288.2842 458785.8142 62.1039 59.6166 PRESSURE: 974750 241.411 96.6991 -49.3687 96.6991 51.374 -54.0164 -49.3687 -54.0164 -105.234 GPRESSURE: 974750 296.331 232.331 -30.713 76.4976 34.302 -40.7079 -77.489 -126.286 -31.3492 PRESSAVG: 974750 65.8052 26.5785 -30.8345 26.5785 -6.96841 2.04499 -30.8345 2.04499 -123.064 GPRESSAVG: 974750 56.5903 32.9741 -23.1545 13.0651 -13.1401 10.0598 -37.0312 -7.90141 -112.091 ENERGY: 974750 2833.7406 12364.8409 6608.8961 266.3429 -120485.2531 1427.5337 0.0000 0.0000 32003.8412 -64980.0577 311.6486 -64758.7835 -64753.7690 311.7557 62.5172 99.7613 458973.9488 -21.4089 -22.8801 PRESSURE: 974800 -198.89 -95.103 110.133 -95.103 -140.458 301.059 110.133 301.059 -96.4186 GPRESSURE: 974800 -102.647 -74.7045 120.784 -3.52679 -200.219 258.335 93.7822 329.759 -108.968 PRESSAVG: 974800 154.969 -85.4297 11.8609 -85.4297 59.1107 66.5905 11.8609 66.5905 21.0042 GPRESSAVG: 974800 167.929 -69.7217 25.2547 -84.6982 57.3732 61.9507 4.61135 63.8346 9.26851 ENERGY: 974800 2941.8103 12404.3379 6624.4207 249.2852 -120623.8777 1281.9911 0.0000 0.0000 31972.7217 -65149.3109 311.3456 -64925.6838 -64931.6055 311.1174 -145.2557 -137.2781 459210.0384 78.3613 78.1902 PRESSURE: 974850 -143.311 199.395 -71.3117 199.395 108.321 63.2334 -71.3117 63.2334 -286.83 GPRESSURE: 974850 -196.599 159.436 -95.9527 67.7065 193.953 96.1303 -64.2586 267.177 -197.735 PRESSAVG: 974850 89.0482 -53.7967 87.4265 -53.7967 -198.67 97.4286 87.4265 97.4286 -39.448 GPRESSAVG: 974850 85.5012 -62.6839 81.2646 -36.2539 -194.646 92.5009 91.205 108.86 -36.387 ENERGY: 974850 2921.5889 12430.0294 6658.0999 253.3558 -120460.5689 1316.0641 0.0000 0.0000 31868.1417 -65013.2891 310.3272 -64791.2065 -64793.4983 310.3910 -107.2731 -66.7936 459682.4935 -49.6899 -48.5106 PRESSURE: 974900 -5.40035 10.6622 256.253 10.6622 -191.677 254.844 256.253 254.844 353.731 GPRESSURE: 974900 -37.7851 130.825 277.992 -38.4742 -66.5268 189.928 182.338 128.759 333.385 PRESSAVG: 974900 -105.919 -64.2057 -56.1489 -64.2057 -18.9111 104.51 -56.1489 104.51 51.4551 GPRESSAVG: 974900 -105.728 -62.6215 -59.0489 -68.3379 -18.6695 107.028 -65.2309 101.471 49.4221 ENERGY: 974900 2876.5662 12402.1510 6589.6516 274.2162 -120820.0954 1540.0919 0.0000 0.0000 31996.8312 -65140.5873 311.5804 -64919.6248 -64914.6156 311.6147 52.2181 76.3578 459460.0289 -24.4584 -24.9920 PRESSURE: 974950 -155.619 -251.782 -110.473 -251.782 -157.881 136.611 -110.473 136.611 143.567 GPRESSURE: 974950 -41.7208 -78.7805 -99.6001 -284.348 -122.198 100.413 47.1255 242.793 63.8435 PRESSAVG: 974950 -13.3228 -84.8299 0.85087 -84.8299 -90.4411 -27.5464 0.85087 -27.5464 -9.46767 GPRESSAVG: 974950 -3.65709 -81.3049 2.1279 -83.6518 -95.8153 -33.7534 1.55841 -27.32 -12.2557 ENERGY: 974950 2910.4325 12342.1969 6623.2369 261.1216 -120486.9422 1232.8918 0.0000 0.0000 32037.9603 -65079.1021 311.9809 -64856.9415 -64859.0407 311.5087 -56.6439 -33.3585 458888.6683 -37.7439 -37.2427 PRESSURE: 975000 67.9251 143.195 0.494115 143.195 -209.635 -146.811 0.494115 -146.811 78.4723 GPRESSURE: 975000 26.0442 64.0083 -73.2108 72.7126 -180.145 -185.509 112.729 -69.5955 212.176 PRESSAVG: 975000 -133.555 0.0063038 119.039 0.00630381 -93.2889 133.754 119.039 133.754 29.5957 GPRESSAVG: 975000 -147.093 -4.23622 118.356 6.6474 -90.1565 145.401 129.376 116.193 41.3687 TIMING: 975000 CPU: 6438, 0.0292628/step Wall: 6438, 0.0292628/step, 0.219471 hours remaining, 81776 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 975000 2955.7726 12418.9692 6583.9096 265.5222 -120734.4888 1372.9452 0.0000 0.0000 32066.3957 -65070.9742 312.2578 -64846.4621 -64855.3093 311.9559 -21.0791 19.3586 459097.1278 -65.7495 -65.2935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 975000 WRITING COORDINATES TO DCD FILE AT STEP 975000 WRITING COORDINATES TO RESTART FILE AT STEP 975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 975050 110.109 25.4564 -115.843 25.4564 36.5839 17.217 -115.843 17.217 -322.062 GPRESSURE: 975050 8.32491 55.6642 -114.467 21.554 31.2992 -102.102 -79.2197 29.9561 -209.69 PRESSAVG: 975050 -95.8565 -21.4723 -194.256 -21.4723 10.5127 0.400303 -194.256 0.400303 47.5191 GPRESSAVG: 975050 -90.5235 -31.2449 -184.992 -25.2062 3.46246 3.2354 -196.935 6.26783 47.7805 ENERGY: 975050 2888.0467 12437.1639 6569.0563 259.0655 -120777.0741 1382.6161 0.0000 0.0000 32162.7580 -65078.3676 313.1961 -64853.7486 -64858.6882 311.2741 -58.4564 -56.6887 458213.5175 -12.6083 -13.0935 PRESSURE: 975100 -159.767 -119.736 -255.769 -119.736 -176.701 -192.441 -255.769 -192.441 -20.3815 GPRESSURE: 975100 -140.765 -155.171 -237.303 -37.9985 -96.586 -274.878 -254.115 -260.955 -60.9416 PRESSAVG: 975100 43.5151 -53.8497 -39.158 -53.8497 -101.128 24.098 -39.158 24.098 -127.114 GPRESSAVG: 975100 38.9885 -38.7009 -52.6398 -56.353 -103.443 13.5691 -42.1795 20.1935 -123.507 ENERGY: 975100 2881.0186 12425.7846 6570.3384 254.6142 -120444.9506 1099.3301 0.0000 0.0000 31991.5996 -65222.2652 311.5294 -65007.0442 -64975.2946 311.8912 -118.9498 -99.4310 458000.5154 -61.5757 -62.6541 PRESSURE: 975150 -39.6224 62.0934 49.6529 62.0934 -143.242 -68.7987 49.6529 -68.7987 77.8995 GPRESSURE: 975150 7.62022 115.732 50.4375 39.1005 -32.2324 170.492 19.6983 -163.496 36.3305 PRESSAVG: 975150 25.5338 23.0111 -52.3527 23.0111 -151.184 -47.9597 -52.3527 -47.9597 -126.124 GPRESSAVG: 975150 24.6229 22.8 -39.0061 22.3947 -144.007 -36.4316 -54.0453 -36.5925 -131.006 ENERGY: 975150 2891.2845 12588.0428 6572.9176 273.7288 -120815.6718 1339.5471 0.0000 0.0000 31999.3523 -65150.7986 311.6049 -64925.6959 -64935.2374 311.5521 -34.9883 3.9061 457516.2321 -83.9246 -83.4635 PRESSURE: 975200 315.724 -72.7129 -219.112 -72.7129 -354.52 -134.463 -219.112 -134.463 139.87 GPRESSURE: 975200 270.421 -120.388 -348.303 51.5811 -257.394 -202.654 -167.386 -194.316 168.978 PRESSAVG: 975200 -111.252 -35.7185 -149.107 -35.7185 -114.726 -57.0522 -149.107 -57.0522 94.7282 GPRESSAVG: 975200 -102.603 -31.7715 -157.421 -38.4026 -108.154 -53.9834 -132.335 -59.5202 86.0994 ENERGY: 975200 2909.3589 12512.3642 6523.9467 259.6273 -120539.9633 1119.1227 0.0000 0.0000 31998.7603 -65216.7832 311.5991 -64993.4584 -64996.6004 311.4774 33.6917 60.6685 457950.5050 -43.7501 -41.5525 PRESSURE: 975250 179.452 -198.754 369.106 -198.754 -50.3372 169.745 369.106 169.745 168.317 GPRESSURE: 975250 162.358 -24.9349 259.169 -88.666 -110.196 182.221 249.63 90.7994 322.729 PRESSAVG: 975250 -69.8301 -23.1985 -0.972649 -23.1985 -30.4371 -0.772116 -0.972649 -0.772116 -1.62754 GPRESSAVG: 975250 -79.1091 -31.6818 -1.85124 -15.2188 -36.9054 3.98877 -7.5411 -18.546 8.87951 ENERGY: 975250 2919.3746 12527.1936 6520.5032 251.3195 -120437.0629 1167.6334 0.0000 0.0000 31827.3687 -65223.6698 309.9302 -65001.1867 -64999.9707 310.5443 99.1440 124.9639 458642.8441 -33.9649 -35.7117 PRESSURE: 975300 -40.2332 -52.8206 -409.792 -52.8206 -519.745 -12.0284 -409.792 -12.0284 490.42 GPRESSURE: 975300 -38.3123 -55.6502 -333.701 -41.3187 -346.886 -20.8458 -339.827 94.2715 349.075 PRESSAVG: 975300 49.4144 -36.3334 -52.4906 -36.3334 -242.781 37.8451 -52.4906 37.8451 135.76 GPRESSAVG: 975300 49.9266 -33.959 -61.5727 -37.067 -241.487 40.0184 -44.4415 45.1333 125.136 ENERGY: 975300 2908.6383 12532.4682 6564.9974 264.6449 -120738.7863 1160.7957 0.0000 0.0000 31988.0034 -65319.2384 311.4944 -65097.4001 -65092.7930 311.3995 -23.1862 -12.0412 458734.2756 -19.2023 -22.1414 PRESSURE: 975350 -478.621 38.2917 -429.434 38.2917 235.901 -163.821 -429.434 -163.821 136.253 GPRESSURE: 975350 -394.717 64.216 -384.425 -67.1346 320.035 -254.135 -327.718 -54.8525 84.0828 PRESSAVG: 975350 -14.6763 -32.7003 -139.208 -32.7003 -102.885 38.4594 -139.208 38.4594 -70.1806 GPRESSAVG: 975350 -16.0695 -22.961 -127.077 -43.0413 -109.176 29.3531 -143.409 38.1867 -69.0383 ENERGY: 975350 2872.9168 12688.0061 6494.6840 256.9408 -120756.3516 1259.3738 0.0000 0.0000 31789.3264 -65395.1038 309.5597 -65174.8339 -65165.9722 310.5246 -35.4889 3.1335 458289.7485 -62.5806 -64.7612 PRESSURE: 975400 148.343 58.5865 -209.414 58.5865 -22.0219 -56.2626 -209.414 -56.2626 269.759 GPRESSURE: 975400 146.418 24.8239 -196.118 -10.0579 43.8895 -49.015 -114.746 65.6595 304.863 PRESSAVG: 975400 49.3856 7.97644 43.1751 7.97644 59.4037 -71.2159 43.1751 -71.2159 112.904 GPRESSAVG: 975400 50.5635 -7.07004 29.8638 19.6278 60.3116 -63.0689 51.1381 -70.7073 113.165 ENERGY: 975400 2869.1199 12458.4263 6549.9845 268.3969 -120908.8333 1453.9959 0.0000 0.0000 31853.8961 -65455.0138 310.1885 -65233.1075 -65228.3599 309.9296 132.0268 165.0570 458438.3530 73.8978 74.6800 PRESSURE: 975450 -34.0403 -62.8579 -199.533 -62.8579 -17.488 367.105 -199.533 367.105 6.89272 GPRESSURE: 975450 -103.156 -215.945 -222.791 6.17606 17.2381 434.663 -270.16 375.23 126.22 PRESSAVG: 975450 -145.085 6.30073 -125.184 6.30073 -19.5338 -57.0719 -125.184 -57.0719 -19.0421 GPRESSAVG: 975450 -148.859 -2.53245 -117.712 5.39533 -22.8257 -52.7062 -139.973 -53.7812 -10.4004 ENERGY: 975450 2931.4716 12447.3450 6502.9253 256.6438 -120939.0246 1506.6792 0.0000 0.0000 31583.2690 -65710.6907 307.5531 -65487.1375 -65488.1080 309.1966 -14.8785 13.4341 458370.2909 -61.2204 -60.6951 PRESSURE: 975500 -184.189 -148.554 5.35642 -148.554 281.505 -133.494 5.35642 -133.494 201.017 GPRESSURE: 975500 -100.385 -247.888 -2.94046 4.14964 266.381 -183.937 3.02591 45.278 177.343 PRESSAVG: 975500 -27.6642 -146.383 -105.703 -146.383 91.6341 -28.0875 -105.703 -28.0875 14.3397 GPRESSAVG: 975500 -23.7116 -137.852 -92.8807 -146.565 92.4165 -39.1864 -102.508 -15.8945 3.49037 TIMING: 975500 CPU: 6452.76, 0.0295276/step Wall: 6452.76, 0.0295276/step, 0.217356 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: 975500 2899.4628 12433.5465 6560.1809 280.4968 -120590.6758 1152.0739 0.0000 0.0000 31614.2382 -65650.6766 307.8547 -65426.1430 -65435.6694 308.7932 99.4446 114.4464 459087.6249 26.1032 24.0651 PRESSURE: 975550 363.613 -121.952 -90.8195 -121.952 -123.922 93.7816 -90.8195 93.7816 -131.618 GPRESSURE: 975550 277.367 118.415 -152.473 -229.156 -209.548 -11.3276 -235.31 45.0562 122.118 PRESSAVG: 975550 -38.0921 -6.47644 163.077 -6.47644 -172.095 -154.054 163.077 -154.054 -63.7507 GPRESSAVG: 975550 -45.1385 -4.31964 150.432 -7.13162 -162.105 -150.316 156.85 -155.583 -67.9364 ENERGY: 975550 2827.9668 12448.3105 6502.7714 272.5599 -121050.7401 1572.4941 0.0000 0.0000 31871.0899 -65555.5474 310.3559 -65332.3389 -65341.7743 309.2317 36.0245 63.3123 459662.9435 -91.3128 -91.7267 PRESSURE: 975600 226.193 -232.293 33.0779 -232.293 290.324 212.865 33.0779 212.865 170.221 GPRESSURE: 975600 229.848 -291.949 80.6357 -256.704 317.119 -52.441 69.4657 235.864 245.516 PRESSAVG: 975600 186.786 -9.50435 -62.9486 -9.50435 98.7717 -55.1717 -62.9486 -55.1717 -55.0719 GPRESSAVG: 975600 182.654 -5.61278 -59.134 -13.3801 91.7501 -65.1796 -47.8209 -66.4001 -46.3379 ENERGY: 975600 2929.3298 12443.8838 6487.4903 246.7536 -120696.2284 1391.7702 0.0000 0.0000 31881.7195 -65315.2812 310.4594 -65094.0477 -65096.5018 310.6280 228.9128 264.1610 459504.6285 76.8285 76.0219 PRESSURE: 975650 -408.581 82.1602 -312.494 82.1602 9.69471 163.96 -312.494 163.96 61.5369 GPRESSURE: 975650 -420.701 73.4027 -320.389 22.6775 89.683 126.873 -285.93 398.891 86.4907 PRESSAVG: 975650 38.0076 -176.45 73.8789 -176.45 132.602 -46.7993 73.8789 -46.7993 162.551 GPRESSAVG: 975650 44.3587 -181.853 72.1091 -174.88 130.129 -35.0822 74.3016 -29.9744 159.398 ENERGY: 975650 2948.0158 12505.2560 6564.7802 293.8896 -121016.4249 1377.4245 0.0000 0.0000 32118.4401 -65208.6187 312.7646 -64988.7854 -64980.1449 310.9248 -112.4499 -81.5090 459784.9432 111.0534 111.2954 PRESSURE: 975700 -309.045 52.4973 143.877 52.4973 193.24 -16.5077 143.877 -16.5077 40.9104 GPRESSURE: 975700 -181.485 -145.295 -61.8719 105.968 164.396 66.0037 58.5289 -158.814 18.9533 PRESSAVG: 975700 -46.5219 -53.534 -126.875 -53.534 -64.8648 -37.2463 -126.875 -37.2463 59.114 GPRESSAVG: 975700 -35.8754 -51.4619 -138.291 -47.4473 -63.8659 -44.8257 -123.178 -36.7866 55.1752 ENERGY: 975700 2918.0764 12525.7026 6595.7302 267.2051 -120900.2271 1252.2792 0.0000 0.0000 32029.4191 -65311.8143 311.8977 -65086.8931 -65093.9045 312.0297 -24.9648 0.6216 459973.2917 -17.4242 -14.8554 PRESSURE: 975750 -14.9722 -159.827 42.6933 -159.827 172.605 -42.3713 42.6933 -42.3713 -68.1659 GPRESSURE: 975750 59.0988 -101.883 178.933 -148.465 139.258 -148.516 62.1097 59.4824 -68.7117 PRESSAVG: 975750 16.0375 -3.47396 36.2487 -3.47396 -136.562 32.997 36.2487 32.997 -103.971 GPRESSAVG: 975750 12.6256 0.948876 41.7209 -5.10369 -135.484 29.0879 34.8001 27.2376 -95.9746 ENERGY: 975750 2854.4808 12480.1082 6605.7904 252.8699 -121096.2489 1435.9341 0.0000 0.0000 32034.3738 -65432.6917 311.9459 -65208.0005 -65214.1151 310.7864 29.8223 43.2152 459825.1753 -74.8321 -72.9443 PRESSURE: 975800 -35.9937 106.918 -161.525 106.918 110.041 -168.538 -161.525 -168.538 -337.64 GPRESSURE: 975800 23.0363 -113.493 -83.1737 132.314 164.046 -64.1287 -121.767 -197.064 -317.866 PRESSAVG: 975800 106.506 126.931 -91.7895 126.931 44.5713 -94.6738 -91.7895 -94.6738 67.8711 GPRESSAVG: 975800 101.424 116.438 -84.2035 120.85 48.6991 -97.7592 -94.4384 -83.344 66.3627 ENERGY: 975800 2902.7783 12402.5447 6609.7538 278.2619 -120555.3529 1066.0908 0.0000 0.0000 31793.0515 -65502.8719 309.5960 -65278.3771 -65283.8594 309.9265 -87.8642 -43.5944 459437.9417 72.9828 72.1618 PRESSURE: 975850 5.16974 78.9745 165.665 78.9745 65.6993 -43.0819 165.665 -43.0819 -508.887 GPRESSURE: 975850 -15.4696 -49.6896 184.12 150.692 119.379 -125.647 80.5981 38.9046 -520.823 PRESSAVG: 975850 -111.354 27.1902 100.048 27.1902 -165.688 95.7408 100.048 95.7408 -48.0878 GPRESSAVG: 975850 -109.743 31.7664 92.6122 18.8574 -168.52 96.0806 105.281 97.978 -39.3143 ENERGY: 975850 2858.4149 12470.4079 6527.2567 268.5209 -120930.1740 1294.9324 0.0000 0.0000 31906.8015 -65603.8396 310.7037 -65379.4276 -65384.4277 309.9800 -146.0059 -138.9711 458775.9138 -108.3768 -105.8592 PRESSURE: 975900 -15.6382 71.2533 134.527 71.2533 -97.0237 -30.3711 134.527 -30.3711 406.799 GPRESSURE: 975900 22.947 41.0912 157.682 -6.52304 -96.9092 53.0503 49.9136 -71.5074 420.52 PRESSAVG: 975900 -120.033 -52.8728 -39.4937 -52.8728 72.4936 64.4631 -39.4937 64.4631 18.1445 GPRESSAVG: 975900 -116.441 -64.5381 -38.6055 -52.3508 71.3329 71.6468 -45.8365 62.2305 6.71331 ENERGY: 975900 2839.3829 12516.4373 6570.9189 251.5581 -120868.4762 1155.1007 0.0000 0.0000 31854.7902 -65680.2880 310.1972 -65461.0891 -65449.5124 309.4408 98.0455 115.5194 458739.4525 -9.7982 -12.7983 PRESSURE: 975950 -209.367 21.4383 226.454 21.4383 149.069 -98.1805 226.454 -98.1805 27.8962 GPRESSURE: 975950 -187.699 -98.2402 366.469 51.7084 131.766 -2.95903 228.846 -70.8541 131.62 PRESSAVG: 975950 -107.874 -18.1602 92.2393 -18.1602 -45.9487 -55.8364 92.2393 -55.8364 72.8811 GPRESSAVG: 975950 -107.078 -8.48317 93.0407 -9.22325 -51.8191 -49.6826 93.4956 -58.4105 76.4106 ENERGY: 975950 2825.1161 12480.6995 6543.7821 269.6292 -120818.2010 1216.3257 0.0000 0.0000 31776.6182 -65706.0303 309.4360 -65486.4699 -65475.9399 309.0341 -10.8005 25.2289 458315.4378 -26.9804 -27.4955 WRITING COORDINATES TO DCD FILE AT STEP 976000 WRITING COORDINATES TO RESTART FILE AT STEP 976000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 976000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 976000 -501.487 -11.5943 84.3419 -11.5943 -196.833 123.031 84.3419 123.031 -102.181 GPRESSURE: 976000 -445.053 -114.931 154.859 -96.5744 -152.328 100.944 94.1951 162.714 -82.786 PRESSAVG: 976000 -139.713 -3.09764 -54.1312 -3.09764 -127.295 13.6714 -54.1312 13.6714 -29.2772 GPRESSAVG: 976000 -148.204 -14.6011 -54.9836 -7.86017 -115.831 3.07901 -52.32 13.9832 -35.1267 TIMING: 976000 CPU: 6467.27, 0.029014/step Wall: 6467.27, 0.029014/step, 0.209546 hours remaining, 81821 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 976000 2925.4988 12525.1561 6557.4810 279.6481 -120981.6414 1303.1314 0.0000 0.0000 31808.4062 -65582.3198 309.7455 -65363.1386 -65353.5599 309.1319 -266.8337 -226.7224 458607.5423 -98.7619 -99.7205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 976000 PRESSURE: 976050 164.216 -364.492 -192.491 -364.492 298.274 145.026 -192.491 145.026 537.545 GPRESSURE: 976050 266.961 -236.098 -115.292 -284.976 263.253 281.865 -188.039 206.791 513.373 PRESSAVG: 976050 59.2734 -168.223 57.2118 -168.223 -30.1031 110.584 57.2118 110.584 -158.691 GPRESSAVG: 976050 60.9826 -167.001 53.3791 -166.399 -34.5606 119.654 51.4183 107.717 -153.204 ENERGY: 976050 2872.6323 12540.3586 6540.7648 269.9186 -121113.6824 1448.4265 0.0000 0.0000 31818.4269 -65623.1546 309.8431 -65399.1081 -65407.2084 309.6201 333.3448 347.8626 458978.2139 -43.1735 -42.2608 PRESSURE: 976100 300.186 137.18 -270.254 137.18 309.552 237.011 -270.254 237.011 -6.1722 GPRESSURE: 976100 394.788 285.938 -351.458 251.107 226.608 241.08 -273.692 210.889 54.7469 PRESSAVG: 976100 196.216 -177.385 -59.9731 -177.385 80.9228 -8.41271 -59.9731 -8.41271 0.275458 GPRESSAVG: 976100 187.396 -166.993 -58.7634 -173.789 78.8967 -8.52555 -52.1239 -6.13728 -1.04226 ENERGY: 976100 2891.3403 12342.5678 6572.8546 267.6847 -121087.3724 1548.9079 0.0000 0.0000 31712.1815 -65751.8355 308.8085 -65532.7539 -65523.1068 309.4939 201.1884 225.3811 458659.8983 92.4715 88.4170 PRESSURE: 976150 -526.987 -151.798 -29.0029 -151.798 -298.764 -73.3359 -29.0029 -73.3359 -274.747 GPRESSURE: 976150 -551.303 -264.127 -2.78013 -179.757 -288.671 -116.588 -59.6752 3.32956 -179.165 PRESSAVG: 976150 -96.9105 -133.309 -138.035 -133.309 22.0523 23.0259 -138.035 23.0259 -17.2986 GPRESSAVG: 976150 -94.1237 -136.683 -149.914 -139.226 16.9219 17.6455 -141.7 23.9172 -11.8781 ENERGY: 976150 2932.6958 12309.4954 6544.7645 262.2028 -120788.8754 1222.7301 0.0000 0.0000 31854.2079 -65662.7790 310.1915 -65443.0386 -65438.9757 309.3296 -366.8323 -339.7128 459354.2689 -30.7189 -29.6933 PRESSURE: 976200 -308.497 -71.2915 -96.8226 -71.2915 -447.726 81.6039 -96.8226 81.6039 -172.521 GPRESSURE: 976200 -204.123 19.1311 -42.9877 -109.764 -554.223 10.9496 -32.6219 166.538 -132.203 PRESSAVG: 976200 -50.3349 -24.4094 28.8109 -24.4094 -55.5723 110.431 28.8109 110.431 3.63688 GPRESSAVG: 976200 -51.2591 -33.5236 49.9196 -33.0359 -52.3286 110.189 5.76323 112.242 2.29556 ENERGY: 976200 2886.7055 12474.9368 6615.1448 249.8879 -120697.3144 1029.8562 0.0000 0.0000 31770.7149 -65670.0683 309.3785 -65446.2912 -65458.2973 308.9790 -309.5815 -296.8496 459214.6768 -34.0901 -33.7640 PRESSURE: 976250 326.505 352.167 -52.5371 352.167 -209.658 35.808 -52.5371 35.808 51.9907 GPRESSURE: 976250 345.589 347.581 -74.71 276.054 -132.524 78.2868 120.23 -30.1326 -30.967 PRESSAVG: 976250 -131.255 -102.435 43.6669 -102.435 -9.20488 51.0176 43.6669 51.0176 32.3395 GPRESSAVG: 976250 -121.226 -103.687 38.8853 -88.084 -10.6801 61.2092 66.015 46.7125 21.1287 ENERGY: 976250 2941.5370 12486.2347 6583.4046 277.8766 -121216.3455 1500.9349 0.0000 0.0000 31730.8045 -65695.5534 308.9898 -65476.3638 -65466.9504 309.0650 56.2793 60.6995 458342.4578 -36.0401 -36.9257 PRESSURE: 976300 -338.303 16.2022 -48.2844 16.2022 -380.473 -241.794 -48.2844 -241.794 -702.677 GPRESSURE: 976300 -267.06 98.5173 -8.98681 -12.7822 -338.941 -324.117 -13.9395 -309.611 -750.074 PRESSAVG: 976300 106.338 52.607 17.249 52.607 14.4671 95.9725 17.249 95.9725 43.3086 GPRESSAVG: 976300 94.4193 55.8531 3.363 53.2709 16.2747 97.661 11.3947 84.5286 50.9489 ENERGY: 976300 2850.6678 12449.1469 6583.7849 266.2221 -120879.4682 1232.0345 0.0000 0.0000 31739.3257 -65758.2863 309.0728 -65534.3469 -65543.7883 310.4331 -473.8175 -452.0248 458621.9267 54.7047 53.8810 PRESSURE: 976350 397.513 117.584 279.579 117.584 27.654 -149.229 279.579 -149.229 -454.801 GPRESSURE: 976350 405.102 100.481 156.512 53.7325 -25.283 -236.844 306.014 63.9415 -369.443 PRESSAVG: 976350 157.891 -18.0848 83.5721 -18.0848 -20.6633 -141.7 83.5721 -141.7 -68.5744 GPRESSAVG: 976350 155.199 -15.8628 83.9534 -17.5083 -24.435 -154.279 90.4168 -121.812 -69.8582 ENERGY: 976350 2828.9752 12507.1052 6559.3055 260.4803 -120800.1092 1284.2715 0.0000 0.0000 31716.4653 -65643.5061 308.8502 -65419.2720 -65430.6084 310.0177 -9.8778 3.4589 457893.6571 22.8845 20.3018 LDB: TIME 6485.63 LOAD: AVG 2.66058 MAX 2.78739 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.807652 LDB: TIME 6485.63 LOAD: AVG 2.66058 MAX 2.71233 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.807652 PRESSURE: 976400 160.167 63.1757 -164.416 63.1757 54.3006 -103.154 -164.416 -103.154 112.101 GPRESSURE: 976400 199.247 44.1068 -248.633 34.7865 78.5954 -156.589 -162.296 26.8815 139.522 PRESSAVG: 976400 190.576 23.8452 -63.9857 23.8452 15.5339 9.84926 -63.9857 9.84926 -23.5074 GPRESSAVG: 976400 192.034 13.7998 -66.3172 20.1544 8.77248 19.3378 -69.2801 8.18415 -12.5038 ENERGY: 976400 2833.0182 12536.9480 6539.7445 265.9279 -121156.8992 1443.5862 0.0000 0.0000 32013.0737 -65524.6007 311.7385 -65305.1474 -65299.6996 310.2554 108.8562 139.1215 457169.2583 60.8676 62.7677 PRESSURE: 976450 -196.685 -84.3296 16.1447 -84.3296 -289.038 366.074 16.1447 366.074 -426.045 GPRESSURE: 976450 -176.306 43.9793 117.659 4.29419 -298.233 289.174 45.8849 350.905 -338.883 PRESSAVG: 976450 -40.2349 69.1177 -48.7749 69.1177 26.8985 60.802 -48.7749 60.802 -107.456 GPRESSAVG: 976450 -38.7092 62.3182 -38.2657 63.7726 36.1708 61.4316 -42.1536 47.5162 -116.767 ENERGY: 976450 2913.4867 12478.5699 6580.5383 270.1126 -120727.0264 1161.1630 0.0000 0.0000 31843.0657 -65480.0901 310.0830 -65256.9780 -65265.2147 310.9835 -303.9226 -271.1408 457959.7870 -40.2641 -39.7684 PRESSURE: 976500 -172.786 100.264 314.335 100.264 -159.048 -204.496 314.335 -204.496 -96.1577 GPRESSURE: 976500 -116.743 150.678 331.966 133.932 -143.913 -93.5541 284.731 -86.4479 -99.152 PRESSAVG: 976500 -89.3948 -56.7218 36.14 -56.7218 48.7643 78.4123 36.14 78.4123 1.21507 GPRESSAVG: 976500 -89.6312 -43.6921 30.4534 -46.264 42.614 79.4832 34.9347 73.6639 5.74946 TIMING: 976500 CPU: 6481.79, 0.0290484/step Wall: 6481.79, 0.0290484/step, 0.205759 hours remaining, 81659 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 976500 2879.6148 12515.1158 6641.2513 265.2270 -120919.6767 1223.5062 0.0000 0.0000 31862.8506 -65532.1109 310.2757 -65309.8859 -65310.5996 310.4384 -142.6639 -119.9361 458165.3920 -13.1385 -13.7559 PRESSURE: 976550 -430.659 88.1752 43.3609 88.1752 -198.126 25.1257 43.3609 25.1257 -467.25 GPRESSURE: 976550 -357.358 175.58 62.279 -130.248 -292.945 88.7675 -17.6345 -49.6955 -381.258 PRESSAVG: 976550 59.159 50.4276 20.9581 50.4276 -24.6839 175.275 20.9581 175.275 16.1294 GPRESSAVG: 976550 57.9779 54.2121 27.5823 45.0377 -20.9034 173.546 12.4361 180.883 13.4978 ENERGY: 976550 2854.0341 12500.0028 6518.8958 255.1572 -120789.7322 1181.9818 0.0000 0.0000 31934.9776 -65544.6829 310.9780 -65326.5471 -65312.7075 309.7557 -365.3449 -343.8534 458858.5050 16.8682 16.8574 PRESSURE: 976600 -258.03 174.772 52.5398 174.772 75.0066 -70.2879 52.5398 -70.2879 129.877 GPRESSURE: 976600 -138.505 127.6 52.8053 260.948 36.878 -7.39672 29.3446 -134.688 125.496 PRESSAVG: 976600 -86.5692 50.6991 -115.84 50.6991 -66.0624 75.8905 -115.84 75.8905 2.07739 GPRESSAVG: 976600 -87.161 40.8781 -122.614 64.1892 -66.7959 71.6837 -113.614 74.6753 8.6252 ENERGY: 976600 2867.8193 12540.1437 6608.5165 265.0186 -121278.7092 1515.2124 0.0000 0.0000 31849.8763 -65632.1224 310.1493 -65409.3544 -65411.7179 309.6619 -17.7155 7.9563 457506.9782 -50.1847 -48.4439 PRESSURE: 976650 -151.86 -99.5164 -81.1106 -99.5164 -103.011 55.8044 -81.1106 55.8044 -180.434 GPRESSURE: 976650 -130.214 -33.5363 -133.382 -162.496 -137.048 82.4989 11.7478 -91.4274 -71.8844 PRESSAVG: 976650 128.021 42.9962 -4.81654 42.9962 -172.843 -88.7791 -4.81654 -88.7791 85.8536 GPRESSAVG: 976650 132.452 50.5126 1.5436 41.5578 -171.5 -90.5745 -3.08067 -85.9801 79.2696 ENERGY: 976650 2901.4169 12372.6109 6621.0201 246.4630 -120933.5655 1219.5392 0.0000 0.0000 31724.3640 -65848.1514 308.9271 -65627.1999 -65621.6672 309.6860 -145.1015 -113.0488 457574.5522 13.6772 13.4073 PRESSURE: 976700 230.289 -179.945 82.2961 -179.945 -586.619 -252.682 82.2961 -252.682 16.2111 GPRESSURE: 976700 212.339 -193.481 156.086 -213.559 -499.392 -178.906 -1.68195 -425.912 70.7679 PRESSAVG: 976700 64.1626 -22.007 1.48006 -22.007 -301.435 -24.4002 1.48006 -24.4002 11.9897 GPRESSAVG: 976700 68.5914 -23.9082 -2.97882 -25.5895 -297.928 -29.2528 6.48593 -34.2983 5.91927 ENERGY: 976700 2869.9730 12312.5130 6648.1965 260.3365 -121203.6205 1355.3422 0.0000 0.0000 31913.5316 -65843.7277 310.7692 -65628.3549 -65603.8523 308.5554 -113.3730 -72.0949 457914.6504 -75.0942 -74.4725 PRESSURE: 976750 293.088 153.685 -525.324 153.685 -406.691 -385.802 -525.324 -385.802 164.525 GPRESSURE: 976750 270.594 116.985 -351.393 256.597 -380.746 -256.673 -350.316 -427.483 203.706 PRESSAVG: 976750 144.025 -82.4954 -62.906 -82.4954 -19.8982 -140.962 -62.906 -140.962 -67.0595 GPRESSAVG: 976750 136.757 -82.9612 -58.3999 -98.4732 -24.567 -134.349 -57.1646 -137.872 -58.2288 ENERGY: 976750 2915.3343 12476.7590 6583.1250 261.5249 -121294.6855 1499.9913 0.0000 0.0000 31745.0972 -65812.8539 309.1290 -65590.4666 -65593.9093 309.0739 16.9739 31.1849 457880.7664 19.0224 17.9870 PRESSURE: 976800 -194.783 189.962 -39.0011 189.962 -97.2956 35.9415 -39.0011 35.9415 -91.162 GPRESSURE: 976800 -123.522 124.838 5.63946 85.9791 -79.9824 -85.0588 -68.0396 -24.4084 -130.11 PRESSAVG: 976800 186.357 -45.7068 -19.5618 -45.7068 119.518 -121.632 -19.5618 -121.632 24.2277 GPRESSAVG: 976800 200.755 -41.0351 -12.6496 -37.2819 128.492 -117.276 -25.6046 -116.243 10.1649 ENERGY: 976800 2909.2942 12501.4331 6614.1033 272.8659 -121476.5984 1485.7346 0.0000 0.0000 31802.3420 -65890.8252 309.6864 -65669.3536 -65668.5901 309.4778 -127.7469 -111.2047 457065.3210 110.0342 113.1373 PRESSURE: 976850 -72.2316 -45.7032 252.638 -45.7032 -308.545 223.751 252.638 223.751 107.66 GPRESSURE: 976850 -28.7065 -183.538 241.786 -68.917 -349.75 95.8389 102.318 244.746 107.121 PRESSAVG: 976850 16.4073 -68.0567 -89.5061 -68.0567 -157.565 -45.8212 -89.5061 -45.8212 100.02 GPRESSAVG: 976850 5.50868 -71.5402 -100.772 -67.4994 -159.245 -60.0613 -100.379 -42.2692 107.107 ENERGY: 976850 2905.2564 12495.6216 6558.6292 280.4868 -120933.5283 1168.0010 0.0000 0.0000 31657.3878 -65868.1456 308.2749 -65645.0193 -65653.9260 309.4011 -91.0390 -90.4450 457254.5833 -13.7126 -15.5434 PRESSURE: 976900 -37.2322 -134.769 56.586 -134.769 -214.38 125.938 56.586 125.938 -97.5207 GPRESSURE: 976900 34.8997 -204.57 103.275 11.0485 -173.172 75.1253 77.0929 115.418 -121.527 PRESSAVG: 976900 124.387 1.84014 55.979 1.84014 -138.504 17.9312 55.979 17.9312 81.5638 GPRESSAVG: 976900 124.488 -2.02116 68.2155 9.8337 -136.976 19.2798 58.7155 15.407 81.0006 ENERGY: 976900 2915.1334 12405.6973 6587.4434 280.5032 -120989.2820 1188.0791 0.0000 0.0000 31903.6768 -65708.7489 310.6732 -65487.7607 -65489.7595 309.2742 -116.3776 -86.6001 457616.2702 22.4822 22.8373 PRESSURE: 976950 -285.661 -105.839 -121.703 -105.839 -171.811 84.3117 -121.703 84.3117 57.2493 GPRESSURE: 976950 -239.99 -153.673 -165.322 -175.91 -211.751 83.0066 -91.9824 101.938 135.936 PRESSAVG: 976950 84.7267 37.3377 54.4125 37.3377 -56.6105 -9.30191 54.4125 -9.30191 48.2646 GPRESSAVG: 976950 83.8611 41.2392 50.6942 38.0647 -55.385 -2.91245 54.5064 -10.3784 37.5517 ENERGY: 976950 2860.6961 12465.0757 6579.5244 248.4752 -120999.9965 1455.1367 0.0000 0.0000 31772.5888 -65618.4998 309.3967 -65397.8656 -65393.4162 310.1973 -133.4078 -105.2684 457613.6848 25.4602 22.0093 PRESSURE: 977000 370.169 271.169 -126.505 271.169 -576.957 -48.2459 -126.505 -48.2459 59.6049 GPRESSURE: 977000 259.077 94.3139 -304.166 165.439 -531.339 -128.769 -2.96953 -175.263 167.23 PRESSAVG: 977000 60.8424 35.239 19.7226 35.239 -145.973 13.1537 19.7226 13.1537 1.3617 GPRESSAVG: 977000 55.2867 36.091 19.5789 27.157 -151.454 6.2304 18.5996 17.4112 9.65384 TIMING: 977000 CPU: 6496.23, 0.0288661/step Wall: 6496.23, 0.0288661/step, 0.200459 hours remaining, 81819 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 977000 2882.0535 12563.3146 6552.0570 251.3595 -120922.8473 1186.9572 0.0000 0.0000 31906.9620 -65580.1436 310.7052 -65357.3007 -65360.5255 310.1619 -49.0611 -35.0108 458075.3727 -27.9231 -28.8380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 977000 WRITING COORDINATES TO DCD FILE AT STEP 977000 WRITING COORDINATES TO RESTART FILE AT STEP 977000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 977000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 977050 -86.4879 -178.047 63.99 -178.047 161.363 -195.375 63.99 -195.375 -35.2744 GPRESSURE: 977050 -36.8487 63.2258 117.628 -24.5464 324.698 -90.8643 -47.7073 -286.105 -138.113 PRESSAVG: 977050 57.6903 37.7714 58.6634 37.7714 -50.9664 -19.8663 58.6634 -19.8663 -70.7563 GPRESSAVG: 977050 58.0892 24.6776 55.3648 45.6853 -48.9528 -18.2523 52.7354 -28.5769 -71.785 ENERGY: 977050 2859.1763 12461.3660 6516.2549 282.8205 -120912.2890 1146.5631 0.0000 0.0000 32032.7376 -65613.3706 311.9300 -65393.8443 -65384.1830 309.5756 13.2002 49.9121 458102.6889 -21.3441 -20.8829 PRESSURE: 977100 -241.646 -171.529 191.765 -171.529 125.681 -79.4601 191.765 -79.4601 -333.561 GPRESSURE: 977100 -183.466 -147.887 159.582 -186.85 38.658 -25.5201 253.358 98.1424 -238.35 PRESSAVG: 977100 -27.4742 -97.0401 -22.2447 -97.0401 -15.4822 -0.692273 -22.2447 -0.692273 -31.0121 GPRESSAVG: 977100 -28.1493 -92.1857 -15.5338 -92.5812 -13.559 8.65043 -18.6439 0.941764 -31.0226 ENERGY: 977100 2930.3401 12327.1965 6579.0377 245.8537 -120657.0281 1193.9346 0.0000 0.0000 31680.4092 -65700.2563 308.4991 -65476.0705 -65484.3870 309.7330 -149.8418 -127.7194 457560.6750 -24.6562 -24.2436 PRESSURE: 977150 -95.0527 97.2325 -181.176 97.2325 -209.275 161.62 -181.176 161.62 -292.272 GPRESSURE: 977150 -69.3026 110.102 -225.597 77.2397 -288.25 32.4932 -115.737 167.041 -125.943 PRESSAVG: 977150 90.516 -148.975 29.2612 -148.975 -1.35532 -17.7026 29.2612 -17.7026 -41.2471 GPRESSAVG: 977150 83.399 -151.44 13.9612 -153.529 -10.6899 -19.3874 36.1938 -14.7332 -32.4028 ENERGY: 977150 2921.6151 12516.9472 6561.7619 271.1919 -120997.7520 1238.1446 0.0000 0.0000 31773.1476 -65714.9437 309.4022 -65491.8418 -65496.5136 308.9124 -198.8667 -161.1653 457781.7741 15.9712 13.4354 PRESSURE: 977200 -979.782 22.413 239.136 22.413 -380.66 137.986 239.136 137.986 -261.61 GPRESSURE: 977200 -812.937 4.34085 221.703 103.985 -313.023 10.6495 278.441 272.407 -383.739 PRESSAVG: 977200 -114.827 -26.4021 68.1004 -26.4021 -133.713 154.041 68.1004 154.041 -93.3786 GPRESSAVG: 977200 -102.83 -25.1985 62.074 -16.5026 -142.476 148.25 73.1564 162.509 -100.369 ENERGY: 977200 2908.3511 12499.0347 6587.9241 256.5072 -120812.2210 1161.2300 0.0000 0.0000 31742.4759 -65656.6981 309.1035 -65436.0417 -65431.8528 309.8138 -540.6839 -503.2330 457942.0886 -113.9729 -115.2248 PRESSURE: 977250 153.593 -110.335 -197.659 -110.335 67.8156 96.2673 -197.659 96.2673 529.976 GPRESSURE: 977250 28.451 -140.74 -266.077 -9.15385 150.647 197.965 -47.6784 137.512 646.897 PRESSAVG: 977250 58.9999 7.21427 37.2922 7.21427 -81.7519 -80.6684 37.2922 -80.6684 147.431 GPRESSAVG: 977250 42.3757 13.9125 44.3841 -6.91697 -66.6068 -75.7561 36.9871 -85.83 144.947 ENERGY: 977250 2824.1741 12528.4251 6581.1310 242.1655 -121377.6816 1507.3555 0.0000 0.0000 32004.0240 -65690.4064 311.6504 -65474.7653 -65449.0188 310.3604 250.4613 275.3315 457851.0072 41.5596 40.2387 PRESSURE: 977300 -194.13 150.476 241.059 150.476 125.476 -354.817 241.059 -354.817 410.482 GPRESSURE: 977300 7.53942 189.769 189.255 28.7811 31.1116 -366.968 256.768 -358.451 302.084 PRESSAVG: 977300 -17.5511 -22.6262 42.0877 -22.6262 -11.53 49.16 42.0877 49.16 -86.6376 GPRESSAVG: 977300 -18.7898 -29.406 44.762 -23.1001 -16.8249 55.4565 35.7756 49.3157 -74.125 ENERGY: 977300 2891.7176 12544.5712 6585.8563 262.9846 -120894.1680 1329.3087 0.0000 0.0000 31665.9834 -65613.7461 308.3586 -65388.8798 -65402.1479 309.5042 113.9423 113.5782 457792.4827 -38.5729 -36.5799 PRESSURE: 977350 -77.5354 -122.474 -396.968 -122.474 -40.6569 -184.381 -396.968 -184.381 220.965 GPRESSURE: 977350 -10.9482 41.9648 -353.995 -107.888 17.7783 -140.042 -204.196 -93.0289 152.512 PRESSAVG: 977350 101.843 24.9527 18.8148 24.9527 -25.863 32.914 18.8148 32.914 83.7911 GPRESSAVG: 977350 110.822 26.963 18.4958 39.4481 -23.5437 18.4682 20.7989 31.3926 73.2704 ENERGY: 977350 2975.2665 12421.9086 6637.6357 262.3115 -121170.9972 1472.9892 0.0000 0.0000 31782.0411 -65618.8445 309.4888 -65398.4167 -65394.2713 309.7148 34.2576 53.1140 458262.2642 53.2569 53.5162 PRESSURE: 977400 179.893 77.7302 185.629 77.7302 -36.7933 -73.7702 185.629 -73.7702 -302.255 GPRESSURE: 977400 92.1049 163.259 122.91 -80.9522 172.838 -7.06185 139.774 -179.445 -344.708 PRESSAVG: 977400 -144.977 36.2378 13.3748 36.2378 -147.859 42.0804 13.3748 42.0804 -110.121 GPRESSAVG: 977400 -154.962 41.1348 21.4558 29.1051 -146.524 49.1343 13.5471 39.9978 -103.462 ENERGY: 977400 2902.1625 12550.3753 6588.1278 248.6070 -121159.1612 1402.0288 0.0000 0.0000 31712.5366 -65755.3231 308.8119 -65532.6379 -65535.3869 309.6910 -53.0516 -26.5885 458761.5088 -134.3191 -134.9828 PRESSURE: 977450 -28.7003 42.7083 221.812 42.7083 27.1301 -65.9542 221.812 -65.9542 116.759 GPRESSURE: 977450 1.98424 -16.3141 275.562 49.5076 78.7308 67.5817 347.112 -28.0653 85.8517 PRESSAVG: 977450 -242.99 16.9122 48.4983 16.9122 -108.625 28.5503 48.4983 28.5503 0.702162 GPRESSAVG: 977450 -243.12 11.9486 52.9463 16.063 -110.116 14.5084 48.2675 28.9483 -3.90659 ENERGY: 977450 2908.4784 12523.8216 6604.1879 248.4947 -121168.0374 1458.4573 0.0000 0.0000 31721.3797 -65703.2179 308.8980 -65480.1698 -65484.1719 309.6059 38.3962 55.5222 458794.3979 -116.9710 -119.0474 PRESSURE: 977500 -185.48 -8.915 277.997 -8.915 -12.8572 25.3224 277.997 25.3224 108.111 GPRESSURE: 977500 -124.115 61.5991 203.025 -2.78317 52.0913 205.178 133.396 -0.410349 56.199 PRESSAVG: 977500 35.6244 -77.7075 24.4926 -77.7075 60.4777 16.5417 24.4926 16.5417 -50.3268 GPRESSAVG: 977500 38.9196 -75.527 17.4371 -74.5217 63.5619 37.1838 12.4074 10.8137 -52.1348 TIMING: 977500 CPU: 6510.77, 0.0290846/step Wall: 6510.77, 0.0290846/step, 0.197937 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: 977500 2930.1209 12485.9095 6620.2685 239.0982 -121146.7965 1393.6088 0.0000 0.0000 31726.7869 -65751.0036 308.9507 -65529.4894 -65526.6157 308.5971 -30.0754 -5.2749 458163.8445 15.2584 16.7822 PRESSURE: 977550 76.0429 -62.455 300.193 -62.455 -535.707 -148.169 300.193 -148.169 -83.6827 GPRESSURE: 977550 -31.1113 14.12 213.336 -107.81 -347.829 -235.022 345.586 -132.68 -35.5681 PRESSAVG: 977550 -194.604 -12.7792 130.056 -12.7792 -124.599 77.7554 130.056 77.7554 -76.6501 GPRESSAVG: 977550 -195.886 -5.86877 129.761 -23.6914 -119.352 66.5184 127.905 90.7709 -77.4105 ENERGY: 977550 2934.7193 12444.7830 6618.3843 265.4608 -121359.6639 1480.2744 0.0000 0.0000 31789.5464 -65826.4957 309.5618 -65603.6038 -65605.0291 308.6791 -181.1156 -138.1694 457735.3492 -131.9509 -130.8830 PRESSURE: 977600 -8.86362 -87.3673 14.3211 -87.3673 -14.204 251.159 14.3211 251.159 459.322 GPRESSURE: 977600 40.5489 -249.332 -34.5004 144.1 31.3874 287.772 204.007 103.643 428.37 PRESSAVG: 977600 117.32 -67.5038 67.5625 -67.5038 5.15929 175.136 67.5625 175.136 52.2039 GPRESSAVG: 977600 121.592 -71.95 72.5311 -54.7569 6.30031 170.662 71.5123 163.797 55.2865 ENERGY: 977600 2853.9433 12547.1921 6608.2895 281.1977 -121587.3881 1491.7649 0.0000 0.0000 31966.9290 -65838.0715 311.2892 -65615.8747 -65614.0841 309.6497 145.4182 166.7687 457417.4283 58.2277 61.0597 PRESSURE: 977650 28.7596 -276.035 -160.961 -276.035 -158.457 -145.893 -160.961 -145.893 -110.774 GPRESSURE: 977650 52.1976 -143.336 -111.048 -329.321 -51.6378 -135.311 -163.272 29.0045 -107.017 PRESSAVG: 977650 -229.478 -45.5168 9.12405 -45.5168 -58.4285 -27.5532 9.12405 -27.5532 -17.419 GPRESSAVG: 977650 -227.865 -38.3612 6.34665 -59.9644 -63.1154 -16.7946 1.71032 -25.0019 -18.8046 ENERGY: 977650 2872.4393 12358.4556 6627.4753 243.2426 -121411.3342 1424.5990 0.0000 0.0000 31721.7946 -66163.3278 308.9021 -65942.1596 -65939.2041 309.4907 -80.1573 -35.4858 457288.1198 -101.7753 -103.2616 PRESSURE: 977700 -425.179 -229.58 193.955 -229.58 -36.1647 -116.307 193.955 -116.307 -10.3849 GPRESSURE: 977700 -363.458 -227.487 162.367 -335.828 -4.48922 -125.965 291.446 19.2622 -68.3812 PRESSAVG: 977700 128.766 -33.402 62.7776 -33.402 -120.544 -80.1488 62.7776 -80.1488 -91.1302 GPRESSAVG: 977700 116.249 -21.6318 57.1414 -33.3107 -120.869 -70.6762 54.2145 -80.6787 -82.467 ENERGY: 977700 2906.9872 12372.4458 6601.8878 251.7926 -121288.3155 1403.6333 0.0000 0.0000 31659.8434 -66091.7254 308.2988 -65872.7942 -65866.6031 309.2035 -157.2427 -145.4427 457529.9086 -27.6358 -29.0289 PRESSURE: 977750 153.867 157.177 -304.021 157.177 439.96 243.439 -304.021 243.439 -265.367 GPRESSURE: 977750 140.639 35.4337 -160.321 175.606 583.058 42.3783 -193.331 195.247 -288.002 PRESSAVG: 977750 43.8431 -11.4011 -17.4678 -11.4011 -13.4836 31.451 -17.4678 31.451 -22.6532 GPRESSAVG: 977750 45.78 -25.8877 -4.42446 -6.95508 -10.994 6.71024 -13.5662 33.7802 -23.744 ENERGY: 977750 2873.9562 12386.0896 6623.2411 264.3935 -121610.6174 1550.2176 0.0000 0.0000 31828.8157 -66083.9036 309.9442 -65861.6580 -65867.3522 308.8143 109.4864 145.2317 457806.2701 2.5688 3.6807 PRESSURE: 977800 -120.572 -253.409 -247.365 -253.409 -369.951 231.07 -247.365 231.07 -419.723 GPRESSURE: 977800 -92.9071 -280.824 -154.834 -153.165 -418.557 290.968 -204.088 150.413 -256.723 PRESSAVG: 977800 -81.3438 -116.084 61.2271 -116.084 -214.076 -103.08 61.2271 -103.08 16.3776 GPRESSAVG: 977800 -87.7394 -109.892 54.2559 -114.423 -207.459 -98.7321 58.4396 -109.531 18.425 ENERGY: 977800 2856.1217 12482.9763 6577.2169 253.5201 -121098.6397 1252.0420 0.0000 0.0000 31649.5433 -66027.2195 308.1985 -65805.4465 -65809.9895 309.2938 -303.4155 -256.0623 458608.5659 -93.0139 -92.2579 PRESSURE: 977850 -452.454 474.191 -90.4526 474.191 -654.939 37.6225 -90.4526 37.6225 556.047 GPRESSURE: 977850 -406.912 482.817 -2.90416 479.154 -572.272 80.2095 -133.064 -45.2556 522.307 PRESSAVG: 977850 131.409 18.1956 72.4255 18.1956 -44.532 66.7676 72.4255 66.7676 -29.7201 GPRESSAVG: 977850 137.19 17.2166 79.0655 20.9307 -53.1288 69.4875 77.6026 68.5456 -31.0189 ENERGY: 977850 2855.9647 12514.2329 6612.5245 266.0541 -121113.8896 1240.6265 0.0000 0.0000 31596.5173 -66027.9696 307.6822 -65806.4137 -65807.9048 308.0536 -183.7823 -152.2925 458800.8173 19.0522 17.6809 PRESSURE: 977900 -54.6475 -255.394 151.651 -255.394 -177.23 -2.56868 151.651 -2.56868 287.64 GPRESSURE: 977900 4.27423 -273.591 180.319 -175.99 -206.009 -100.598 97.2013 -24.0367 289.728 PRESSAVG: 977900 -69.2703 -23.1179 -122.259 -23.1179 14.6076 -53.0088 -122.259 -53.0088 -75.3197 GPRESSAVG: 977900 -67.277 -26.4799 -129.42 -18.5675 10.7912 -57.1362 -134.063 -61.4891 -78.6947 ENERGY: 977900 2857.2200 12417.1178 6556.6888 255.0160 -121211.0329 1410.6408 0.0000 0.0000 31732.8005 -65981.5489 309.0093 -65756.9194 -65771.6115 308.2401 18.5877 29.3309 458633.6946 -43.3275 -45.0602 PRESSURE: 977950 -168.436 -99.5963 51.9231 -99.5963 -22.9902 170.036 51.9231 170.036 -378.122 GPRESSURE: 977950 -67.8709 -106.413 174.143 -132.207 -111.623 46.7878 35.6985 162.31 -289.768 PRESSAVG: 977950 -31.4188 -78.6983 151.192 -78.6983 -66.0266 15.5054 151.192 15.5054 26.3095 GPRESSAVG: 977950 -25.8768 -70.0518 152.219 -85.8366 -73.3848 11.9801 157.948 17.4646 28.0679 ENERGY: 977950 2963.9343 12363.1579 6607.6064 254.2702 -121097.5928 1305.3869 0.0000 0.0000 31740.1441 -65863.0930 309.0808 -65639.8865 -65650.9529 308.5607 -189.8495 -156.4205 459341.5592 -23.7120 -23.7312 PRESSURE: 978000 120.077 -24.2559 276.045 -24.2559 -67.9773 190.897 276.045 190.897 -472.792 GPRESSURE: 978000 123.669 -114.693 296.037 102.86 60.2103 291.103 194.165 239.761 -465.184 PRESSAVG: 978000 51.8036 6.99199 36.9527 6.99199 147.974 29.8093 36.9527 29.8093 63.6053 GPRESSAVG: 978000 42.6676 -2.88227 37.6032 2.45549 153.641 29.2951 32.5089 34.1107 61.587 TIMING: 978000 CPU: 6525.36, 0.0291812/step Wall: 6525.36, 0.0291812/step, 0.194541 hours remaining, 81787 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 978000 2904.2948 12494.1455 6557.9590 256.0329 -120970.9753 1275.7310 0.0000 0.0000 31573.9593 -65908.8528 307.4625 -65685.3798 -65694.1359 308.3877 -140.2309 -93.7683 458984.6599 87.7944 85.9651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 978000 WRITING COORDINATES TO DCD FILE AT STEP 978000 WRITING COORDINATES TO RESTART FILE AT STEP 978000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 978000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 978050 78.8938 88.2698 -73.2712 88.2698 265.219 250.747 -73.2712 250.747 -315.571 GPRESSURE: 978050 175.193 -91.7442 -58.3395 -68.093 270.537 108.712 -231.491 230.238 -293.07 PRESSAVG: 978050 -64.4851 -21.9489 32.1797 -21.9489 14.8171 20.9077 32.1797 20.9077 30.3615 GPRESSAVG: 978050 -63.9254 -12.1564 45.8395 -12.0608 17.7558 17.865 19.1407 20.9935 31.5356 ENERGY: 978050 2923.5455 12333.6339 6531.4533 250.3757 -121046.9745 1487.0730 0.0000 0.0000 31675.3812 -65845.5118 308.4501 -65622.4227 -65633.4099 308.9799 9.5137 50.8866 458087.1081 -6.4355 -4.8780 PRESSURE: 978100 27.7749 84.4808 -214.746 84.4808 437.451 -244.805 -214.746 -244.805 -160.346 GPRESSURE: 978100 -93.5777 -114.359 -200.972 -31.8053 515.443 -328.014 -151.719 -240.748 6.11333 PRESSAVG: 978100 66.8996 -123.449 37.0001 -123.449 195.235 -62.9384 37.0001 -62.9384 77.3355 GPRESSAVG: 978100 68.7888 -122.233 29.9569 -132.171 187.743 -58.5476 43.0978 -69.1122 77.0707 ENERGY: 978100 2915.1195 12370.8021 6586.1600 256.8352 -121132.1416 1468.0278 0.0000 0.0000 31752.3951 -65782.8019 309.2001 -65559.7853 -65571.5803 309.5405 101.6267 142.6596 458273.8574 113.1566 111.2008 PRESSURE: 978150 -110.356 -187.076 -150.015 -187.076 -672.234 126.587 -150.015 126.587 99.1294 GPRESSURE: 978150 -124.583 -147.067 -181.504 -225.014 -542.726 112.398 -163.53 139.249 93.3545 PRESSAVG: 978150 -57.4067 32.7475 -2.50575 32.7475 -65.5509 -7.44353 -2.50575 -7.44353 49.6826 GPRESSAVG: 978150 -61.6997 21.1692 -6.17303 33.4396 -56.0987 -14.8742 5.84425 5.3441 44.9171 ENERGY: 978150 2913.8898 12421.0721 6601.0915 278.1494 -120932.3843 1146.4640 0.0000 0.0000 31754.1075 -65817.6100 309.2167 -65592.8930 -65609.0569 308.6805 -227.8200 -191.3181 458025.4771 -24.4250 -24.2938 PRESSURE: 978200 178.577 5.99356 -395.142 5.99356 44.1248 -108.822 -395.142 -108.822 -288.043 GPRESSURE: 978200 306.032 10.303 -400.093 -20.2557 140.621 -226.562 -369.536 -201.166 -446.022 PRESSAVG: 978200 43.29 -122.937 -97.6305 -122.937 -33.6041 -28.1711 -97.6305 -28.1711 54.3609 GPRESSAVG: 978200 51.5331 -106.424 -104.679 -129.429 -34.5854 -25.7894 -97.6343 -33.6266 52.6486 ENERGY: 978200 2811.8399 12438.0623 6564.3276 251.8336 -121442.2698 1620.9645 0.0000 0.0000 31903.9399 -65851.3020 310.6758 -65634.1974 -65620.5183 308.9743 -21.7802 0.2102 457675.8619 21.3490 23.1988 PRESSURE: 978250 280.631 -55.6638 -205.924 -55.6638 110.037 214.344 -205.924 214.344 200.24 GPRESSURE: 978250 283.208 -98.1881 -39.5869 100.44 191.754 311.352 -217.672 147.793 221.01 PRESSAVG: 978250 157.031 -68.8496 -108.517 -68.8496 36.8219 68.3936 -108.517 68.3936 -15.3848 GPRESSAVG: 978250 160.85 -84.6393 -96.8293 -58.4081 27.2634 69.99 -106.855 69.2141 -12.6504 ENERGY: 978250 2929.8647 12387.7560 6555.2615 276.6915 -120964.8939 1203.4144 0.0000 0.0000 31862.9896 -65748.9162 310.2770 -65529.4343 -65526.3594 309.5581 196.9691 231.9905 457514.1859 59.4893 58.4876 PRESSURE: 978300 459.485 212.871 361.848 212.871 321.657 -258.112 361.848 -258.112 506.873 GPRESSURE: 978300 380.506 110.473 307.056 98.4078 402.75 -115.987 352.931 -128.04 547.921 PRESSAVG: 978300 15.9873 -38.8186 7.34108 -38.8186 -138.694 64.8076 7.34108 64.8076 -90.4892 GPRESSAVG: 978300 11.401 -35.2171 8.48041 -31.7703 -134.64 68.9816 2.72077 69.3787 -92.6294 ENERGY: 978300 2892.1141 12442.7119 6581.5033 265.5328 -121494.6336 1610.3333 0.0000 0.0000 31854.5049 -65847.9333 310.1944 -65626.1498 -65626.9649 310.2027 429.3384 443.7257 456850.4155 -71.0652 -71.9561 PRESSURE: 978350 197.831 -44.3436 98.285 -44.3436 313.524 154.801 98.285 154.801 124.253 GPRESSURE: 978350 303.046 0.273394 48.0348 52.2648 316.396 149.734 123.711 99.8928 103.144 PRESSAVG: 978350 178.797 -68.5779 6.69316 -68.5779 52.3844 -23.2243 6.69316 -23.2243 69.2381 GPRESSAVG: 978350 179.643 -71.6422 1.28089 -70.8453 50.2216 -24.9891 -2.3813 -24.0429 72.2293 ENERGY: 978350 2860.8652 12424.3440 6622.7653 279.0379 -121021.4296 1393.7143 0.0000 0.0000 31569.5788 -65871.1242 307.4198 -65648.9995 -65652.3997 310.4466 211.8695 240.8621 457677.4616 100.1397 100.6981 PRESSURE: 978400 243.993 -61.0233 -167.602 -61.0233 -283.632 -356.972 -167.602 -356.972 -483.329 GPRESSURE: 978400 58.9271 48.5225 -215.193 -17.8464 -174.165 -276.869 -9.72778 -358.708 -400.602 PRESSAVG: 978400 -92.2228 -32.1297 -83.1033 -32.1297 -172.566 -94.513 -83.1033 -94.513 -29.77 GPRESSAVG: 978400 -98.2157 -25.6996 -91.3802 -25.9133 -170.306 -89.7234 -70.5442 -93.6303 -25.5378 ENERGY: 978400 2924.6526 12532.5578 6618.7443 263.9167 -120961.0068 1110.8829 0.0000 0.0000 31666.0679 -65844.1847 308.3594 -65626.2631 -65614.4066 309.1932 -174.3226 -171.9466 458341.5454 -98.1861 -98.0197 PRESSURE: 978450 -537.409 -524.095 56.2441 -524.095 -379.26 293.704 56.2441 293.704 -10.6258 GPRESSURE: 978450 -503.941 -446.514 -0.277923 -466.258 -386.617 197.123 107.338 188.904 -16.1167 PRESSAVG: 978450 -55.1289 -42.5589 24.1112 -42.5589 -176.049 -0.82578 24.1112 -0.82578 -47.8592 GPRESSAVG: 978450 -58.4731 -51.7742 30.1111 -39.0346 -174.182 2.12234 27.1196 -17.2783 -49.5412 ENERGY: 978450 2909.0106 12533.4454 6567.9100 266.0456 -121157.2433 1285.7483 0.0000 0.0000 31647.6267 -65947.4567 308.1799 -65726.2787 -65725.3140 308.6066 -309.0983 -302.2250 457728.6558 -93.0123 -94.0653 PRESSURE: 978500 -383.518 -181.955 163.419 -181.955 -440.564 -156.695 163.419 -156.695 29.4496 GPRESSURE: 978500 -336.22 -167.284 125.623 -165.032 -409.988 -258.505 85.373 -141.961 62.1832 PRESSAVG: 978500 14.3255 -65.3959 67.3708 -65.3959 24.1881 -55.7422 67.3708 -55.7422 23.4279 GPRESSAVG: 978500 20.3693 -70.8183 67.5913 -62.2224 14.476 -61.6517 56.2655 -32.9381 28.021 TIMING: 978500 CPU: 6540.02, 0.029329/step Wall: 6540.02, 0.029329/step, 0.191453 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: 978500 3005.2591 12537.7535 6540.0789 265.3494 -121473.8629 1463.1336 0.0000 0.0000 31873.8369 -65788.4516 310.3827 -65565.5485 -65571.0359 310.1824 -264.8773 -228.0084 457078.9042 20.6471 20.9554 PRESSURE: 978550 41.4291 -57.3208 -82.2643 -57.3208 -115.975 71.4054 -82.2643 71.4054 -524.048 GPRESSURE: 978550 52.285 -148.065 -157.429 -21.4868 -29.2546 107.631 -146.378 -48.4327 -533.006 PRESSAVG: 978550 -84.5142 -70.3971 -14.3743 -70.3971 27.1655 10.195 -14.3743 10.195 -72.9292 GPRESSAVG: 978550 -93.5998 -63.1591 -14.3313 -82.5123 30.7594 12.7362 -14.7868 4.74172 -70.5319 ENERGY: 978550 2936.8417 12404.3789 6587.7236 258.1517 -121485.1974 1479.2650 0.0000 0.0000 31976.4404 -65842.3962 311.3818 -65621.2519 -65617.8785 311.1052 -199.5313 -169.9920 457169.0282 -43.4260 -44.4574 PRESSURE: 978600 176.104 -46.6831 3.50233 -46.6831 232.764 -236.006 3.50233 -236.006 -187.291 GPRESSURE: 978600 94.5802 -69.04 -5.94862 -89.5917 340.046 -121.938 6.92778 -224.256 -118.603 PRESSAVG: 978600 -98.6165 -50.5786 -137.605 -50.5786 38.6848 -22.3517 -137.605 -22.3517 -13.2285 GPRESSAVG: 978600 -97.6875 -41.1009 -132.609 -57.6847 43.9867 -17.0551 -149.37 -15.4789 -23.7772 ENERGY: 978600 2794.3945 12488.3448 6497.0368 239.0523 -121059.1146 1148.0339 0.0000 0.0000 32017.5777 -65874.6746 311.7824 -65650.3850 -65658.5626 310.9799 73.8590 105.3409 457282.7514 -24.3867 -25.8260 PRESSURE: 978650 65.2138 -14.4941 -534.306 -14.4941 -24.4268 -15.7851 -534.306 -15.7851 412.842 GPRESSURE: 978650 169.463 68.5291 -452.547 7.37803 -78.3146 -44.1009 -531.547 -158.122 418.92 PRESSAVG: 978650 -135.305 -96.573 -33.9014 -96.573 -56.9024 -50.2012 -33.9014 -50.2012 24.2503 GPRESSAVG: 978650 -130.297 -105.184 -29.7469 -79.9965 -61.9927 -47.1519 -20.9952 -52.4626 26.5584 ENERGY: 978650 2826.0240 12379.2052 6525.7836 250.3052 -120961.2811 1350.8253 0.0000 0.0000 31704.8238 -65924.3141 308.7368 -65699.7286 -65711.6202 309.2426 151.2097 170.0225 457870.9432 -55.9856 -55.2436 PRESSURE: 978700 -383.774 -146.745 -257.159 -146.745 219.035 -267.333 -257.159 -267.333 347.637 GPRESSURE: 978700 -244.206 -345.296 -170.772 -237.282 272.154 -209.352 -225.464 -316.392 267.016 PRESSAVG: 978700 -74.3232 -160.289 -74.2258 -160.289 81.6434 -20.4254 -74.2258 -20.4254 -11.157 GPRESSAVG: 978700 -72.6009 -158.325 -77.6672 -172.187 86.5366 -29.3642 -77.2496 -17.7598 -13.2139 ENERGY: 978700 2923.7959 12373.8604 6556.2479 249.5153 -121125.2951 1314.4827 0.0000 0.0000 31703.0279 -66004.3649 308.7193 -65784.0915 -65779.4805 308.8758 60.9662 98.3214 457642.2495 -1.2790 0.2406 PRESSURE: 978750 -240.828 -155.532 170.182 -155.532 -403.076 -241.181 170.182 -241.181 -714.768 GPRESSURE: 978750 -232.383 -140.845 359.375 -50.7692 -419.786 -141.663 103.545 -235.121 -680.921 PRESSAVG: 978750 -39.172 -113.108 5.65607 -113.108 1.74597 -68.8758 5.65607 -68.8758 82.1145 GPRESSAVG: 978750 -38.0656 -114.452 4.58148 -105.581 -4.09723 -59.1508 11.6627 -60.6035 81.838 ENERGY: 978750 2940.7756 12429.1350 6617.0045 266.7213 -120915.2356 1035.9014 0.0000 0.0000 31688.7859 -65936.9119 308.5807 -65718.1064 -65710.1743 309.3569 -452.8905 -444.3632 458304.7256 14.8962 13.2250 PRESSURE: 978800 186.948 -507.424 40.6076 -507.424 322.61 -227.433 40.6076 -227.433 746.811 GPRESSURE: 978800 228.054 -559.399 -31.0647 -390.584 382.402 -238.656 91.5538 -218.139 703.182 PRESSAVG: 978800 -109.623 -216.743 35.3997 -216.743 -246.019 2.72479 35.3997 2.72479 -22.2933 GPRESSAVG: 978800 -110.514 -206.463 42.1338 -216.302 -238.935 12.6088 26.2896 -12.5692 -19.3598 ENERGY: 978800 2853.7101 12547.7632 6545.7358 276.7922 -120990.3355 1350.5514 0.0000 0.0000 31516.7701 -65899.0127 306.9056 -65675.2471 -65684.1238 309.1749 418.7898 437.8794 457802.6984 -125.9785 -122.9364 PRESSURE: 978850 -51.4342 -142.277 -1.71294 -142.277 -8.02392 -28.7896 -1.71294 -28.7896 -314.488 GPRESSURE: 978850 -25.9882 -290.103 -77.5171 -94.6288 -121.968 -26.0819 131.222 126.772 -183.596 PRESSAVG: 978850 -138.106 -101.763 -114.441 -101.763 -75.7505 -40.91 -114.441 -40.91 53.0345 GPRESSAVG: 978850 -134.341 -102.248 -119.611 -106.329 -78.7287 -44.8159 -114.979 -29.8207 58.9126 ENERGY: 978850 2817.7226 12537.3136 6544.2525 266.2432 -120849.0814 1174.5257 0.0000 0.0000 31607.8376 -65901.1860 307.7924 -65677.5469 -65688.8918 308.5142 -124.6486 -110.5174 458827.1031 -53.6073 -51.3857 PRESSURE: 978900 -175.047 -54.6013 41.4061 -54.6013 -831.533 521.722 41.4061 521.722 -607.71 GPRESSURE: 978900 -211.719 -60.551 206.48 -160.324 -694.044 448.087 -74.6641 504.397 -595.561 PRESSAVG: 978900 -85.4095 -10.5715 50.6472 -10.5715 -228.429 112.884 50.6472 112.884 -55.6315 GPRESSAVG: 978900 -87.617 -9.21188 43.4995 -11.7567 -227.362 106.545 55.7252 116.705 -52.8042 ENERGY: 978900 2905.0684 12374.9557 6597.6751 261.2573 -120674.1634 916.7140 0.0000 0.0000 31584.7215 -66033.7714 307.5673 -65814.4152 -65808.2344 308.2480 -538.0970 -500.4415 458786.8635 -123.1566 -122.5944 PRESSURE: 978950 128.544 57.28 -273.545 57.28 186.021 112.428 -273.545 112.428 154.7 GPRESSURE: 978950 123.381 175.251 -265.401 -117.582 157.196 49.5242 -357.723 116.14 284.769 PRESSAVG: 978950 -68.6381 -151.422 -25.9032 -151.422 -57.8482 3.92926 -25.9032 3.92926 23.8119 GPRESSAVG: 978950 -66.5678 -149.977 -12.5964 -153.623 -56.8527 -0.346437 -38.867 -7.82482 23.9489 ENERGY: 978950 2823.7021 12469.8383 6573.1887 265.4660 -121158.1922 1364.2544 0.0000 0.0000 31781.1447 -65880.5981 309.4800 -65659.4417 -65661.7760 308.7403 156.4217 188.4484 458052.7228 -34.2248 -33.1572 PRESSURE: 979000 -401.833 -16.466 -268.483 -16.466 -155.736 355.854 -268.483 355.854 688.381 GPRESSURE: 979000 -326.352 -215.58 -291.643 17.1639 -120.905 284.209 -138.06 470.131 665.881 PRESSAVG: 979000 -106.787 -34.5873 -3.17829 -34.5873 -186.654 95.3793 -3.17829 95.3793 46.3186 GPRESSAVG: 979000 -107.508 -28.6942 -10.3269 -33.4398 -186.781 107.507 8.71258 103.862 47.2437 TIMING: 979000 CPU: 6554.65, 0.029247/step Wall: 6554.65, 0.029247/step, 0.186856 hours remaining, 81803 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 979000 2886.4572 12342.1765 6555.3856 253.7761 -121038.4230 1426.2862 0.0000 0.0000 31721.8999 -65852.4415 308.9031 -65632.8357 -65623.6429 309.0955 43.6041 72.8745 458058.6817 -82.3741 -82.3482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 979000 WRITING COORDINATES TO DCD FILE AT STEP 979000 WRITING COORDINATES TO RESTART FILE AT STEP 979000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 979000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 979050 -312.933 244.723 -62.0494 244.723 -769.865 26.8484 -62.0494 26.8484 -33.8323 GPRESSURE: 979050 -184.386 261.303 -123.346 336.801 -714.861 -155.752 -77.6418 -43.7699 -82.3157 PRESSAVG: 979050 -83.0525 -45.595 -93.6498 -45.595 -87.7615 -26.4836 -93.6498 -26.4836 36.6454 GPRESSAVG: 979050 -77.8308 -44.4779 -89.0689 -36.4955 -81.7909 -40.1264 -97.9439 -35.0625 26.973 ENERGY: 979050 2886.3182 12462.2135 6541.1077 243.5474 -120764.8210 1175.4895 0.0000 0.0000 31649.8973 -65806.2474 308.2020 -65584.4409 -65587.3632 308.6066 -372.2103 -327.1876 458450.0796 -44.7229 -44.2162 PRESSURE: 979100 226.217 -179.929 52.7554 -179.929 -389.115 3.47332 52.7554 3.47332 164.192 GPRESSURE: 979100 328.958 -67.6311 39.4273 -268.288 -425.31 -9.03882 0.0485186 -17.5664 177.471 PRESSAVG: 979100 14.4414 72.7671 -71.5815 72.7671 -93.0997 -16.8467 -71.5815 -16.8467 42.979 GPRESSAVG: 979100 9.21392 68.2863 -79.0577 67.3081 -94.2298 -6.60403 -67.0142 -21.5174 49.8931 ENERGY: 979100 2863.3090 12272.1060 6553.3771 248.6508 -120770.2695 1256.3295 0.0000 0.0000 31772.2330 -65804.2641 309.3932 -65584.0624 -65582.0196 308.1816 0.4314 27.0395 458411.3554 -11.8931 -11.7076 PRESSURE: 979150 78.2621 -10.4628 -66.501 -10.4628 -210.458 -105.594 -66.501 -105.594 205.873 GPRESSURE: 979150 34.5058 12.4727 -53.207 -67.6538 -36.1476 105.744 57.46 -41.0878 112.972 PRESSAVG: 979150 -37.3922 46.194 28.8606 46.194 10.1293 -38.1204 28.8606 -38.1204 75.828 GPRESSAVG: 979150 -36.3037 41.2779 33.3235 40.479 11.6964 -44.9429 27.7534 -33.4247 71.4784 ENERGY: 979150 2854.9916 12449.9108 6590.1191 232.7789 -120837.5492 1196.0642 0.0000 0.0000 31842.0410 -65671.6436 310.0730 -65451.2940 -65448.9187 309.4325 24.5592 37.1101 458735.2104 16.1884 15.6237 PRESSURE: 979200 25.1093 128.109 12.8029 128.109 -84.6796 -204.058 12.8029 -204.058 -381.329 GPRESSURE: 979200 21.1109 128.561 16.7628 27.0748 -53.404 -196.96 -101.306 -204.102 -276.989 PRESSAVG: 979200 97.5647 128.088 -27.3873 128.088 35.1562 -65.1468 -27.3873 -65.1468 -35.4272 GPRESSAVG: 979200 90.0013 128.778 -26.0766 117.697 39.1424 -57.2432 -24.056 -78.4063 -33.152 ENERGY: 979200 2890.1270 12291.8776 6635.6464 257.0180 -120861.8990 1414.6475 0.0000 0.0000 31694.6542 -65677.9283 308.6378 -65456.6132 -65456.8096 309.4132 -146.9664 -103.0940 458198.8308 32.4312 31.9972 PRESSURE: 979250 239.937 -6.66213 377.468 -6.66213 680.126 140.366 377.468 140.366 -182.903 GPRESSURE: 979250 273.551 -44.5352 300.094 38.6709 733.265 82.3019 323.521 82.5803 -150.858 PRESSAVG: 979250 -33.7847 -113.431 -10.1586 -113.431 22.5037 -22.6294 -10.1586 -22.6294 -104.975 GPRESSAVG: 979250 -24.6864 -117.458 -4.21338 -107.102 17.6341 -33.0855 -18.8137 -15.8533 -100.846 ENERGY: 979250 2838.7073 12431.0729 6550.5301 283.8482 -120955.3647 1394.1626 0.0000 0.0000 31721.5244 -65735.5193 308.8995 -65512.4449 -65522.3082 309.0604 245.7200 285.3192 457696.8881 -38.7520 -35.9660 PRESSURE: 979300 134.76 -71.7567 -285.707 -71.7567 -422.256 321.917 -285.707 321.917 19.0304 GPRESSURE: 979300 60.7855 -112.054 -421.554 -44.6333 -332.357 302.422 -115.202 201.795 49.2413 PRESSAVG: 979300 -27.9769 -46.4542 -124.489 -46.4542 13.4674 -39.6619 -124.489 -39.6619 18.3157 GPRESSAVG: 979300 -30.211 -37.1793 -128.642 -52.2923 16.8571 -38.1348 -122.43 -52.789 18.207 ENERGY: 979300 2832.9392 12511.8045 6549.6460 253.6860 -120636.3255 1118.2155 0.0000 0.0000 31678.9953 -65691.0389 308.4853 -65468.9829 -65475.5530 309.3589 -89.4886 -74.1099 457652.3531 1.2687 1.6177 PRESSURE: 979350 93.1024 44.2548 -133.272 44.2548 182.062 -233.947 -133.272 -233.947 49.1207 GPRESSURE: 979350 86.8204 166.489 -122.828 48.6482 143.293 -115.72 -32.3338 -360.806 108.421 PRESSAVG: 979350 24.0363 -57.2103 -15.1042 -57.2103 48.7892 -62.1879 -15.1042 -62.1879 97.3085 GPRESSAVG: 979350 18.3888 -59.2812 -10.4942 -44.7997 45.4837 -50.9785 -17.3087 -53.4681 100.616 ENERGY: 979350 2845.1587 12459.2871 6517.3190 248.6377 -120780.1087 1181.8232 0.0000 0.0000 31982.6020 -65545.2811 311.4418 -65324.9610 -65326.3963 310.1233 108.0952 112.8450 457575.8462 56.7113 54.8294 PRESSURE: 979400 125.035 142.653 305.447 142.653 145.331 -239.314 305.447 -239.314 -16.9868 GPRESSURE: 979400 163.506 111.489 341.911 -80.6977 153.006 -282.331 311.719 -211.375 19.9296 PRESSAVG: 979400 -51.8951 20.8507 79.0561 20.8507 63.2607 -44.4341 79.0561 -44.4341 53.545 GPRESSAVG: 979400 -51.1473 9.71018 62.9403 13.3339 67.1032 -60.8826 93.2346 -37.9835 45.9367 ENERGY: 979400 2876.3744 12539.9914 6602.2034 259.1348 -120907.8224 1453.2546 0.0000 0.0000 31670.0107 -65506.8531 308.3978 -65284.5102 -65288.7546 310.8405 84.4599 112.1471 458362.6983 21.6369 20.6309 PRESSURE: 979450 49.0504 -10.2597 -263.017 -10.2597 376.63 -59.3184 -263.017 -59.3184 201.946 GPRESSURE: 979450 175.131 -82.4034 -277.923 195.093 230.403 -142.415 -294.316 -46.0582 330.879 PRESSAVG: 979450 -21.6402 39.7818 -59.2222 39.7818 -31.3852 -61.7631 -59.2222 -61.7631 -35.3834 GPRESSAVG: 979450 -19.8482 49.4726 -45.0311 41.7674 -33.4944 -52.3756 -66.0047 -60.9403 -26.5415 ENERGY: 979450 2813.2867 12389.6520 6545.7297 256.7745 -120851.4599 1363.0322 0.0000 0.0000 31933.9444 -65549.0404 310.9680 -65327.3731 -65331.2182 310.1560 209.2086 245.4711 458263.3415 -29.4696 -26.6280 PRESSURE: 979500 -225.074 73.5776 243.853 73.5776 -440.282 -11.269 243.853 -11.269 59.0952 GPRESSURE: 979500 -297.62 128.336 310.084 48.3893 -374.9 -42.8346 174.386 -20.9483 62.9327 PRESSAVG: 979500 56.6534 117.001 -124.11 117.001 75.6562 82.3009 -124.11 82.3009 -20.1834 GPRESSAVG: 979500 59.3667 109.416 -129.186 119.929 78.4482 79.5128 -120.278 70.4587 -22.223 TIMING: 979500 CPU: 6569.3, 0.0293061/step Wall: 6569.3, 0.0293061/step, 0.183163 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: 979500 2906.3517 12478.0890 6578.2277 245.1750 -121021.0288 1368.9968 0.0000 0.0000 31933.6372 -65510.5514 310.9650 -65290.0356 -65288.3194 310.5953 -202.0869 -203.1955 458602.9242 37.3754 38.5306 PRESSURE: 979550 -211.44 -343.2 50.1776 -343.2 -196.987 -229.851 50.1776 -229.851 -70.2363 GPRESSURE: 979550 -100.483 -414.776 -93.3404 -311.718 -197.979 -181.204 175.831 -123.925 -80.5686 PRESSAVG: 979550 -58.3244 86.4362 -18.6057 86.4362 38.779 37.6544 -18.6057 37.6544 -17.3854 GPRESSAVG: 979550 -63.0186 89.4811 -13.0872 84.7002 42.3715 40.8207 -20.0496 39.7491 -16.901 ENERGY: 979550 2904.5805 12445.3171 6578.2377 252.8240 -120778.5415 1222.5285 0.0000 0.0000 31853.4667 -65521.5869 310.1843 -65301.2920 -65300.2947 310.9946 -159.5547 -126.3436 458700.3757 -12.3103 -12.5160 PRESSURE: 979600 201.046 270.144 -287.292 270.144 219.464 86.4365 -287.292 86.4365 92.6392 GPRESSURE: 979600 137.047 247.875 -224.411 269.031 283.605 107.869 -299.584 100.566 167.879 PRESSAVG: 979600 138.556 58.1497 -20.4588 58.1497 -56.1655 -89.3122 -20.4588 -89.3122 38.0969 GPRESSAVG: 979600 144.203 53.1658 -21.7413 61.179 -57.4402 -81.4673 -19.1532 -81.5746 42.1614 ENERGY: 979600 2813.7976 12312.5557 6556.3451 249.8950 -120987.9947 1456.8245 0.0000 0.0000 31976.1346 -65622.4423 311.3788 -65406.5958 -65385.9365 309.8363 171.0497 196.1768 458552.7123 40.1624 42.9746 PRESSURE: 979650 -48.1939 68.5991 -71.1176 68.5991 -75.5929 161.013 -71.1176 161.013 -70.576 GPRESSURE: 979650 -60.8594 94.114 -85.0138 128.831 80.148 210.555 -64.0076 67.937 -155.167 PRESSAVG: 979650 -99.9452 49.7276 16.2934 49.7276 222.107 81.2908 16.2934 81.2908 18.2803 GPRESSAVG: 979650 -104.429 56.3809 14.2426 34.6238 229.351 82.8845 18.9569 65.553 13.4326 ENERGY: 979650 2811.7023 12471.1853 6503.9632 238.7858 -120863.9854 1355.1812 0.0000 0.0000 31802.3524 -65680.8151 309.6865 -65461.1702 -65457.0958 309.5381 -64.7876 -45.2927 458951.7903 46.8140 46.1182 PRESSURE: 979700 1.27446 -122.376 42.8892 -122.376 240.704 112.34 42.8892 112.34 -126.737 GPRESSURE: 979700 59.9312 -85.702 -100.64 -76.3895 233.03 168.523 137.626 348.729 -99.5399 PRESSAVG: 979700 241.367 129.253 -24.9174 129.253 -47.4925 1.5832 -24.9174 1.5832 73.3736 GPRESSAVG: 979700 240.551 116.967 -31.8991 145.849 -45.3208 -4.3989 -23.6706 9.47617 72.3092 ENERGY: 979700 2864.3230 12460.9470 6516.4608 267.8594 -120928.1163 1422.8226 0.0000 0.0000 31817.2271 -65578.4764 309.8314 -65359.9297 -65356.2908 309.7944 38.4139 64.4736 458408.6334 89.0826 89.1798 PRESSURE: 979750 -382.563 -86.7444 85.9421 -86.7444 -293.014 -139.821 85.9421 -139.821 -219.466 GPRESSURE: 979750 -329.483 -269.107 116.733 -159.606 -265.384 -229.565 104.624 -117.829 -231.399 PRESSAVG: 979750 -106.263 -53.8594 8.19457 -53.8594 -97.4782 66.9113 8.19457 66.9113 -87.404 GPRESSAVG: 979750 -106.127 -33.3296 3.40688 -69.9654 -97.3847 64.8766 3.4123 65.978 -85.0872 ENERGY: 979750 2912.5033 12530.4272 6592.2691 260.5606 -120598.8867 999.9154 0.0000 0.0000 31703.2679 -65599.9432 308.7217 -65378.3361 -65385.6233 309.2982 -298.3475 -275.4221 459037.3140 -97.0483 -96.1997 PRESSURE: 979800 -141.868 -385.165 -91.885 -385.165 28.2602 -14.3577 -91.885 -14.3577 223.217 GPRESSURE: 979800 10.39 -444.748 130.32 -325.858 -87.8072 -12.0366 2.04898 -190.146 278.198 PRESSAVG: 979800 -56.4355 62.513 -120.415 62.513 -250.415 -89.3657 -120.415 -89.3657 -55.4416 GPRESSAVG: 979800 -48.1823 45.2018 -114.255 71.6348 -256.026 -89.4816 -114.323 -101.779 -62.9896 ENERGY: 979800 2808.7569 12350.0770 6563.5432 246.5708 -120664.7107 1324.1391 0.0000 0.0000 31693.6613 -65677.9625 308.6281 -65456.9916 -65462.5993 308.9300 36.5362 66.9268 458626.0010 -120.7641 -122.3994 PRESSURE: 979850 -27.2225 -171.483 -88.4568 -171.483 -399.416 -316.429 -88.4568 -316.429 -36.8891 GPRESSURE: 979850 -179.886 -35.2503 -83.174 -78.3066 -284.022 -351.662 -29.3251 -291.732 74.9858 PRESSAVG: 979850 -88.7355 -58.6308 43.1349 -58.6308 85.5339 -41.3556 43.1349 -41.3556 62.3768 GPRESSAVG: 979850 -88.6078 -50.521 46.9748 -49.638 86.6472 -44.5612 38.3598 -30.4847 70.5905 ENERGY: 979850 2811.0610 12239.0310 6555.2939 253.9932 -120780.2975 1287.9127 0.0000 0.0000 31846.5945 -65786.4112 310.1174 -65572.7756 -65553.1901 307.0998 -154.5093 -129.6409 458817.0175 19.7250 22.8767 PRESSURE: 979900 -29.3529 136.104 -193.344 136.104 40.4916 -171.362 -193.344 -171.362 239.454 GPRESSURE: 979900 114.489 4.13255 -84.7986 -15.4081 30.8288 -111.335 -204.486 -123.961 157.992 PRESSAVG: 979900 -49.2027 98.1555 1.8736 98.1555 69.2333 43.3797 1.8736 43.3797 44.0321 GPRESSAVG: 979900 -46.1213 95.1714 -7.54103 88.0379 68.3862 45.9833 5.28629 47.8779 41.7646 ENERGY: 979900 2859.4120 12398.9085 6556.1861 275.9139 -120997.7325 1433.4081 0.0000 0.0000 31601.1954 -65872.7085 307.7277 -65651.4508 -65660.7079 308.1956 83.5309 101.1035 458578.2233 21.3542 21.3432 PRESSURE: 979950 -214.379 255.79 -73.8983 255.79 -149.74 37.7426 -73.8983 37.7426 -363.734 GPRESSURE: 979950 -213.346 345.254 -135.065 252.209 -162.47 15.0347 -80.0231 -104.304 -296.813 PRESSAVG: 979950 34.5178 117.312 -90.8734 117.312 -107.445 -17.9888 -90.8734 -17.9888 -82.4589 GPRESSAVG: 979950 33.0901 110.565 -96.0598 113.98 -102.071 -11.3155 -83.3971 -5.63517 -87.8019 ENERGY: 979950 2879.3092 12245.5145 6568.1361 237.6865 -120818.1643 1179.4181 0.0000 0.0000 31794.6758 -65913.4240 309.6118 -65697.2026 -65686.0973 308.6458 -242.6177 -224.2096 459058.9095 -51.7953 -52.2609 WRITING COORDINATES TO DCD FILE AT STEP 980000 WRITING COORDINATES TO RESTART FILE AT STEP 980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 980000 3.42816 177.547 -357.461 177.547 390.833 112.504 -357.461 112.504 58.1444 GPRESSURE: 980000 19.8044 115.514 -352.358 251.694 405.38 103.549 -68.09 131.49 92.2648 PRESSAVG: 980000 -164.208 -37.2149 3.93684 -37.2149 119.305 43.0007 3.93684 43.0007 -131.599 GPRESSAVG: 980000 -173.2 -36.3887 12.8429 -26.9115 114.574 40.6104 3.46718 25.3968 -126.274 TIMING: 980000 CPU: 6584.01, 0.0294157/step Wall: 6584.01, 0.0294157/step, 0.179763 hours remaining, 81815 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980000 2854.8258 12353.8018 6623.5458 254.4090 -121197.9056 1620.5344 0.0000 0.0000 31561.6098 -65929.1790 307.3422 -65708.7233 -65713.9111 308.2513 150.8020 172.4831 457732.2707 -58.8339 -61.6334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 980000 PRESSURE: 980050 300.803 -11.0081 195.233 -11.0081 34.9616 231.705 195.233 231.705 -245.807 GPRESSURE: 980050 413.615 -32.8671 126.828 30.2746 38.2766 318.867 51.6074 353.961 -284.974 PRESSAVG: 980050 96.9305 -68.8841 -4.46604 -68.8841 255.594 -54.2657 -4.46604 -54.2657 79.7366 GPRESSAVG: 980050 98.5093 -70.006 -8.67876 -71.5607 252.724 -55.1935 -2.99778 -42.7239 74.3578 ENERGY: 980050 2843.8490 12385.3048 6527.9917 278.5222 -120914.5911 1296.0514 0.0000 0.0000 31759.7898 -65823.0822 309.2721 -65605.8073 -65601.5590 308.2358 29.9858 55.6392 457968.1624 144.0871 141.8638 PRESSURE: 980100 -222.326 77.0131 68.2292 77.0131 302.294 -284.922 68.2292 -284.922 -286.799 GPRESSURE: 980100 -239.183 -100.811 142.552 64.1725 346.592 -280.822 -49.7892 -221.954 -231.592 PRESSAVG: 980100 -106.47 -17.364 17.8899 -17.364 185.258 -21.4666 17.8899 -21.4666 86.2732 GPRESSAVG: 980100 -99.889 -13.1292 20.7765 -32.2809 182.329 -19.5982 10.0652 -20.1368 78.3113 ENERGY: 980100 2784.3156 12479.3119 6559.9955 269.1645 -120911.5261 1159.5546 0.0000 0.0000 31788.2706 -65870.9134 309.5494 -65652.2345 -65655.1603 309.8671 -68.9437 -41.3946 458042.7398 55.0203 53.5836 PRESSURE: 980150 -354.763 35.5897 -238.132 35.5897 -180.477 -73.2049 -238.132 -73.2049 -62.1366 GPRESSURE: 980150 -309.133 57.7967 -210.609 -34.0556 -77.7733 -97.7911 -441.363 -37.819 -35.0526 PRESSAVG: 980150 -113.339 -1.81682 146.228 -1.81682 -135.628 -194.698 146.228 -194.698 -9.53087 GPRESSAVG: 980150 -120.668 -4.38526 137.625 12.1313 -140.063 -201.472 143.489 -189.398 -4.29985 ENERGY: 980150 2858.5879 12307.2206 6566.7562 252.7690 -120787.3107 1247.0354 0.0000 0.0000 31641.4159 -65913.5256 308.1194 -65694.6274 -65698.0264 308.9048 -199.1257 -140.6531 457857.6377 -86.1660 -88.3436 PRESSURE: 980200 389.324 -146.746 46.536 -146.746 -111.353 -92.5113 46.536 -92.5113 377.736 GPRESSURE: 980200 428.741 -137.496 163.855 -156.14 -50.8958 -106.837 -20.5061 -46.6495 377.48 PRESSAVG: 980200 -94.8722 -59.5061 -14.5246 -59.5061 -104.861 -6.03505 -14.5246 -6.03505 -6.96968 GPRESSAVG: 980200 -93.7768 -56.9223 -4.45358 -72.037 -105.44 -0.717049 -2.93305 -15.8726 -6.36909 ENERGY: 980200 2761.3177 12426.1745 6551.4247 279.8621 -121101.5026 1462.9685 0.0000 0.0000 31819.1087 -65800.6465 309.8497 -65582.1957 -65582.1007 309.0001 218.5688 251.7751 457657.7428 -68.9009 -68.5288 PRESSURE: 980250 -160.787 210.649 -166.84 210.649 74.4064 93.2178 -166.84 93.2178 386.138 GPRESSURE: 980250 -114.528 262.539 -107.316 329.365 -1.66991 12.8361 -116.583 201.53 419.206 PRESSAVG: 980250 67.0216 98.4901 35.3662 98.4901 213.532 -57.151 35.3662 -57.151 -7.95586 GPRESSAVG: 980250 67.713 106.326 31.4881 104.895 216.369 -53.365 30.1047 -50.5078 -18.1453 ENERGY: 980250 2831.3331 12325.4122 6529.9172 259.5260 -120979.3816 1259.6323 0.0000 0.0000 31999.7473 -65773.8136 311.6087 -65556.4631 -65549.0418 309.3825 99.9191 101.0025 458088.5617 90.8658 88.6456 PRESSURE: 980300 -152.449 159.277 -65.1756 159.277 -271.833 -8.18258 -65.1756 -8.18258 47.5738 GPRESSURE: 980300 -101.964 89.2079 59.4433 155.902 -179.692 -156.75 41.514 -37.1883 21.894 PRESSAVG: 980300 -78.7306 39.1606 -11.692 39.1606 15.8381 24.1672 -11.692 24.1672 53.6261 GPRESSAVG: 980300 -79.9782 19.5078 -16.0551 50.2932 14.9921 20.0205 -5.62952 12.6126 53.2097 ENERGY: 980300 2889.3741 12314.1816 6535.6519 254.1132 -120848.1655 1054.5578 0.0000 0.0000 31913.8462 -65886.4409 310.7723 -65664.2519 -65676.4988 309.6033 -125.5695 -86.5873 458178.4044 -3.0888 -3.9255 PRESSURE: 980350 -31.6141 -263.952 36.0892 -263.952 -298.585 -140.781 36.0892 -140.781 -605.429 GPRESSURE: 980350 -104.898 -86.6029 14.7289 -204.514 -194.468 -163.392 -82.6086 -60.1355 -589.367 PRESSAVG: 980350 112.06 47.3839 -44.2835 47.3839 -146.897 -84.1052 -44.2835 -84.1052 52.7577 GPRESSAVG: 980350 110.558 41.7858 -34.1494 46.1946 -147.833 -93.8476 -42.6682 -74.6498 54.5557 ENERGY: 980350 2929.1071 12345.3501 6590.9758 255.7734 -120968.2700 1244.8924 0.0000 0.0000 31701.1131 -65901.0581 308.7007 -65682.4488 -65681.4860 308.5067 -311.8760 -296.2446 458291.1090 5.9736 5.7602 LDB: TIME 6602.49 LOAD: AVG 2.66197 MAX 2.81223 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.811627 LDB: TIME 6602.49 LOAD: AVG 2.66197 MAX 2.71386 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.811627 PRESSURE: 980400 120.495 259.119 175.055 259.119 394.413 -320.134 175.055 -320.134 407.728 GPRESSURE: 980400 217.585 402.414 211.472 154.181 381.303 -197.012 129.098 -240.484 391.095 PRESSAVG: 980400 -148.33 76.1914 31.4347 76.1914 -164.874 -84.0118 31.4347 -84.0118 -6.25508 GPRESSAVG: 980400 -144.872 92.3177 24.3911 81.1651 -163.471 -76.6746 31.605 -92.1087 -11.4132 ENERGY: 980400 2765.6801 12488.1039 6536.7757 250.5599 -121052.9382 1376.9328 0.0000 0.0000 31675.8790 -65959.0069 308.4550 -65739.2058 -65743.8556 308.1950 307.5452 329.9943 457981.5985 -106.4863 -106.5856 PRESSURE: 980450 216.811 -56.4171 53.2785 -56.4171 344.38 187.236 53.2785 187.236 313.613 GPRESSURE: 980450 195.092 -69.3036 123.84 -159.074 324.718 243.354 -12.3873 41.035 475.366 PRESSAVG: 980450 -254.046 -15.2327 -48.1046 -15.2327 34.7154 -21.441 -48.1046 -21.441 -24.6594 GPRESSAVG: 980450 -258.594 -18.1444 -46.9063 -31.2481 33.9869 -22.5412 -39.847 -25.2185 -16.5385 ENERGY: 980450 2854.9087 12379.8701 6573.7303 253.2532 -121099.2305 1498.0361 0.0000 0.0000 31711.8698 -65827.5624 308.8054 -65607.6010 -65609.6124 308.8839 291.6012 331.7255 457659.3157 -81.3301 -80.3818 PRESSURE: 980500 281.571 191.909 -64.9711 191.909 271.233 -83.6063 -64.9711 -83.6063 313.88 GPRESSURE: 980500 355.266 169.538 -132.608 150.782 188.48 -180.478 -82.5889 -122.038 415.136 PRESSAVG: 980500 166.818 58.9835 -93.4812 58.9835 122.418 25.7809 -93.4812 25.7809 -15.5532 GPRESSAVG: 980500 170.361 69.8015 -93.7779 46.4697 122.966 28.0412 -94.6243 26.3349 -19.6741 TIMING: 980500 CPU: 6598.66, 0.0293031/step Wall: 6598.66, 0.0293032/step, 0.175005 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: 980500 2798.6595 12356.8881 6538.1393 274.2421 -121310.4316 1568.0688 0.0000 0.0000 31791.9248 -65982.5090 309.5850 -65765.2098 -65758.2872 308.8106 288.8948 319.6274 457741.0712 91.2274 91.2178 PRESSURE: 980550 -376.643 124.21 -108.172 124.21 419.597 -187.564 -108.172 -187.564 114.939 GPRESSURE: 980550 -264.541 123.067 -128.737 152.076 470.077 -92.4197 -54.3862 -175.672 62.6184 PRESSAVG: 980550 42.1432 5.25589 20.4258 5.25589 202.127 -25.7993 20.4258 -25.7993 73.2936 GPRESSAVG: 980550 52.5287 -1.83326 27.7854 17.8208 197.182 -26.8215 27.8328 -26.6423 73.1822 ENERGY: 980550 2868.1685 12408.5418 6505.8002 244.7032 -121209.0765 1388.5391 0.0000 0.0000 31845.0922 -65948.2317 310.1027 -65730.5080 -65723.5815 309.6507 52.6311 89.3850 457956.1232 105.8544 107.6310 PRESSURE: 980600 -389.44 71.0708 125.698 71.0708 222.538 -230.793 125.698 -230.793 -279.599 GPRESSURE: 980600 -377.116 37.4778 210.096 -19.5158 199.053 -349.347 141.721 -174.823 -172.045 PRESSAVG: 980600 24.821 -28.599 -58.0867 -28.599 7.12507 -94.261 -58.0867 -94.261 -73.0477 GPRESSAVG: 980600 15.3839 -32.3601 -69.7543 -24.9832 13.8517 -94.2414 -59.5387 -94.5258 -68.7011 ENERGY: 980600 2929.8210 12490.6193 6553.4372 272.4745 -121073.2855 1311.0182 0.0000 0.0000 31600.1501 -65915.7652 307.7175 -65696.7826 -65694.8011 308.9115 -148.8336 -116.7027 457308.1549 -13.7006 -13.1551 PRESSURE: 980650 -332.399 406.553 36.8215 406.553 143.89 -70.4942 36.8215 -70.4942 -98.7656 GPRESSURE: 980650 -245.002 286.571 67.7637 517.485 209.675 -137.712 141.321 -165.82 -159.899 PRESSAVG: 980650 -68.1594 -18.3073 142.033 -18.3073 184.774 -142.027 142.033 -142.027 -7.59131 GPRESSAVG: 980650 -61.7728 -28.8608 151.804 -16.1599 191.339 -141.827 146.536 -141.286 -12.3484 ENERGY: 980650 2884.4509 12539.4151 6561.7488 258.8311 -120987.3866 1171.5950 0.0000 0.0000 31605.7875 -65965.5582 307.7724 -65746.5516 -65744.5353 308.4227 -95.7583 -65.0755 457672.2541 36.3412 39.0725 PRESSURE: 980700 408.082 -96.5415 -53.5992 -96.5415 359.166 -241.048 -53.5992 -241.048 497.592 GPRESSURE: 980700 462.617 -76.8324 -10.0179 -56.9468 286.469 -182.381 -227.011 -266.633 594.236 PRESSAVG: 980700 54.5881 33.3418 -55.8978 33.3418 139.105 -129.709 -55.8978 -129.709 35.7031 GPRESSAVG: 980700 65.2632 45.1597 -59.0096 22.9782 129.976 -137.919 -72.3587 -117.055 45.8692 ENERGY: 980700 2798.6036 12401.7939 6534.3183 240.9584 -121310.8870 1662.0698 0.0000 0.0000 31673.0838 -66000.0591 308.4277 -65781.5800 -65775.9336 308.7974 421.6133 447.7741 457677.4138 76.4654 80.3696 PRESSURE: 980750 -142.705 -148.642 204.208 -148.642 -43.358 -76.2436 204.208 -76.2436 285.853 GPRESSURE: 980750 -152.078 -238.916 251.962 -92.9662 -20.3694 -243.82 251.063 -121.821 388.125 PRESSAVG: 980750 -198.522 3.4519 -71.5277 3.4519 -175.851 -123.297 -71.5277 -123.297 -24.6876 GPRESSAVG: 980750 -200.616 -9.99893 -75.3216 18.8286 -172.347 -123.505 -54.7535 -134.229 -24.2806 ENERGY: 980750 2871.2369 12315.2044 6502.4208 249.7212 -121556.4863 1643.7561 0.0000 0.0000 31883.2694 -66090.8776 310.4745 -65871.8449 -65867.3398 308.7849 33.2635 71.8924 457829.6682 -133.0201 -132.4144 PRESSURE: 980800 93.5733 -192.595 29.1291 -192.595 157.943 -61.5561 29.1291 -61.5561 -156.695 GPRESSURE: 980800 20.526 -172.932 -14.1582 -144.022 189.286 -30.4326 -56.4895 -49.9728 -41.165 PRESSAVG: 980800 51.9488 -62.4727 -25.2924 -62.4727 146.917 -95.1616 -25.2924 -95.1616 85.1171 GPRESSAVG: 980800 46.8754 -54.7378 -23.1579 -76.2387 151.609 -95.2216 -44.5279 -86.9803 88.5882 ENERGY: 980800 2816.6461 12290.8154 6538.0840 254.6065 -121014.4184 1435.5481 0.0000 0.0000 31601.8598 -66076.8586 307.7342 -65861.3074 -65847.4564 308.3598 31.6073 56.2157 457822.4430 94.6611 95.6910 PRESSURE: 980850 -7.10839 -47.5641 -168.334 -47.5641 112.361 -170.391 -168.334 -170.391 -239.669 GPRESSURE: 980850 149.605 -51.5277 -207.003 26.1805 62.0998 -144.209 -4.16494 -83.1437 -293.689 PRESSAVG: 980850 -21.6681 20.0168 -38.191 20.0168 62.7689 -27.6866 -38.191 -27.6866 65.6403 GPRESSAVG: 980850 -16.2004 18.2153 -37.5558 22.6044 58.0305 -20.6563 -23.8655 -34.201 57.3211 ENERGY: 980850 2868.7058 12329.8948 6530.6756 253.7543 -121142.5182 1416.5148 0.0000 0.0000 31709.6337 -66033.3391 308.7837 -65812.2582 -65817.7900 307.8984 -44.8055 -27.3281 458065.7763 35.5804 33.0504 PRESSURE: 980900 -230.209 181.73 6.29507 181.73 -237.478 -67.9985 6.29507 -67.9985 338.594 GPRESSURE: 980900 -278.341 112.681 7.34339 159.558 -116.513 -125.838 -81.2395 -109.067 322.117 PRESSAVG: 980900 -67.4484 -59.3921 -11.1848 -59.3921 -18.9161 44.4734 -11.1848 44.4734 -3.83103 GPRESSAVG: 980900 -68.8097 -68.961 -19.5147 -51.9905 -18.064 36.901 -15.5304 49.0746 -4.60244 ENERGY: 980900 2922.3484 12422.3189 6659.6217 254.3636 -121179.0936 1470.5929 0.0000 0.0000 31368.9308 -66080.9172 305.4660 -65865.0420 -65849.5607 307.7614 -43.0312 -24.2456 457853.6295 -30.0651 -30.4921 PRESSURE: 980950 290.534 85.0448 -139.08 85.0448 525.759 124.81 -139.08 124.81 353.741 GPRESSURE: 980950 270.337 84.0078 5.24948 120.438 474.319 -35.8431 -103.487 226.108 503.468 PRESSAVG: 980950 -21.8946 71.8357 113.124 71.8357 -4.25586 -12.4883 113.124 -12.4883 14.8364 GPRESSAVG: 980950 -22.2641 78.1829 119.134 58.6879 -2.71624 -17.7629 105.542 -8.46561 15.2218 ENERGY: 980950 2835.9214 12261.1734 6501.9771 258.6472 -121145.2548 1501.2442 0.0000 0.0000 31770.8219 -66015.4695 309.3795 -65798.6083 -65790.6949 307.3337 390.0112 416.0414 458214.3779 -3.7714 -3.2528 PRESSURE: 981000 30.0444 49.1344 88.4802 49.1344 -659.908 198.972 88.4802 198.972 -288.146 GPRESSURE: 981000 67.2709 -56.1553 108.737 107.129 -562.659 266.102 215.354 225.953 -290.224 PRESSAVG: 981000 86.9281 17.3021 -44.8666 17.3021 -105.333 11.6979 -44.8666 11.6979 -39.0119 GPRESSAVG: 981000 85.6752 8.85147 -38.045 31.4833 -104.524 4.74434 -42.3588 -0.12149 -29.6049 TIMING: 981000 CPU: 6613.14, 0.028965/step Wall: 6613.14, 0.028965/step, 0.168963 hours remaining, 81787 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 981000 2885.2221 12321.6594 6595.2629 270.5265 -121500.3741 1600.7870 0.0000 0.0000 31727.7389 -66099.1771 308.9600 -65880.1720 -65879.1203 308.2496 -306.0030 -261.8709 457868.5401 -19.1390 -16.1512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 981000 WRITING COORDINATES TO DCD FILE AT STEP 981000 WRITING COORDINATES TO RESTART FILE AT STEP 981000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 981000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 981050 -181.87 -112.699 -197.539 -112.699 498.009 -76.3233 -197.539 -76.3233 -125.607 GPRESSURE: 981050 -127.267 -95.118 -246.946 -83.5922 627.915 -82.9489 -318.043 -3.93031 -211.842 PRESSAVG: 981050 -83.7539 -75.4119 7.93324 -75.4119 102.942 -16.8857 7.93324 -16.8857 -17.2026 GPRESSAVG: 981050 -87.3866 -77.2839 8.61583 -79.0484 105.265 -18.4868 3.26704 -4.96511 -18.8951 ENERGY: 981050 2858.4313 12398.9588 6583.7518 259.8494 -120904.3711 1110.4017 0.0000 0.0000 31778.0791 -65914.8990 309.4502 -65697.4233 -65689.6726 308.4223 63.5106 96.2685 457963.3023 0.6617 -0.3391 PRESSURE: 981100 174.372 -3.70486 -123.307 -3.70486 -32.5465 13.0908 -123.307 13.0908 118.469 GPRESSURE: 981100 190.647 57.9977 -88.6713 -26.3671 14.4182 57.7924 -267.148 1.34919 151.676 PRESSAVG: 981100 70.6652 -8.53284 -43.3838 -8.53284 118.779 -126.591 -43.3838 -126.591 27.6166 GPRESSAVG: 981100 77.3562 -1.68298 -42.8229 -11.1078 115.872 -137.903 -50.0482 -133.15 29.7516 ENERGY: 981100 2831.2067 12323.6660 6595.0789 279.2314 -121253.6972 1550.6721 0.0000 0.0000 31695.3296 -65978.5126 308.6444 -65758.2887 -65759.6215 308.7924 86.7648 118.9138 457784.0681 72.3535 74.3267 PRESSURE: 981150 136.055 239.393 124.827 239.393 103.088 -129.191 124.827 -129.191 -244.36 GPRESSURE: 981150 88.6479 120.395 166.956 91.8673 100.878 -178.235 89.7416 -226.567 -86.21 PRESSAVG: 981150 -57.1689 -34.8442 7.13589 -34.8442 36.9907 12.6559 7.13589 12.6559 -55.5254 GPRESSAVG: 981150 -66.7557 -40.9443 -1.73734 -31.9026 44.4854 19.0173 14.1742 9.49516 -55.9893 ENERGY: 981150 2820.8698 12513.9276 6581.9631 244.5705 -121040.2924 1296.0934 0.0000 0.0000 31515.6659 -66067.2021 306.8948 -65845.9779 -65846.4260 308.4316 -1.7387 34.4388 458150.1280 -25.2345 -26.0865 PRESSURE: 981200 -62.9792 -53.3842 -138.579 -53.3842 -139.178 192.791 -138.579 192.791 -264.367 GPRESSURE: 981200 106.257 -33.1723 -85.394 60.239 -265.895 299.276 -241.838 144.007 -221.081 PRESSAVG: 981200 85.3687 106.915 -1.32472 106.915 -107.737 7.71694 -1.32472 7.71694 15.7318 GPRESSAVG: 981200 92.5547 110.115 -0.00153787 105.445 -106.562 -5.70189 7.82703 10.7851 21.0826 ENERGY: 981200 2878.1323 12430.0248 6509.0360 261.0934 -121463.5660 1450.5002 0.0000 0.0000 31757.6983 -66177.0809 309.2517 -65955.2503 -65958.0415 307.8851 -155.5080 -126.9065 457827.2653 -2.2123 2.3583 PRESSURE: 981250 -0.585235 30.3606 55.5086 30.3606 -118.378 179.671 55.5086 179.671 -354.922 GPRESSURE: 981250 80.8119 -35.9731 57.7945 7.06886 -75.1781 178.685 -54.9318 215.834 -367.843 PRESSAVG: 981250 29.2983 4.90059 112.485 4.90059 -113.121 -60.5252 112.485 -60.5252 74.4957 GPRESSAVG: 981250 33.926 -1.51882 111.229 8.2435 -102.843 -48.4253 89.0157 -53.3375 75.8532 ENERGY: 981250 2858.2177 12425.1506 6586.8887 250.8996 -121022.4792 1366.5885 0.0000 0.0000 31522.2136 -66012.5204 306.9586 -65791.3950 -65798.2613 307.9092 -157.9617 -120.7363 458559.3215 -3.1089 2.3120 PRESSURE: 981300 -254.122 46.2961 -51.1232 46.2961 -607.851 -36.4512 -51.1232 -36.4512 -688.657 GPRESSURE: 981300 -221.444 -113.203 -49.6724 49.6036 -655.292 -43.7317 11.1805 -11.7836 -656.6 PRESSAVG: 981300 -143.007 4.57674 17.1014 4.57674 -45.8936 -44.4466 17.1014 -44.4466 53.4091 GPRESSAVG: 981300 -139.14 -2.45739 21.4159 -0.783499 -45.6997 -39.9024 32.2169 -46.4324 49.3736 ENERGY: 981300 2854.2549 12424.3346 6647.2402 254.5998 -120966.9559 1208.7392 0.0000 0.0000 31590.6392 -65987.1481 307.6249 -65768.2007 -65769.2493 307.4048 -516.8768 -511.1118 458758.6091 -45.1638 -45.1555 PRESSURE: 981350 53.4775 -198.28 571.402 -198.28 -194.052 196.789 571.402 196.789 641.571 GPRESSURE: 981350 85.5949 -239.948 583.082 -97.5576 -160.616 315.663 378.985 110.428 636.405 PRESSAVG: 981350 142.03 39.5979 46.189 39.5979 -109.448 -55.561 46.189 -55.561 31.0369 GPRESSAVG: 981350 141.776 42.0702 38.8223 49.573 -117.411 -60.7734 40.2597 -53.0683 36.3363 ENERGY: 981350 2780.1416 12262.4257 6572.1633 268.7927 -120912.1117 1333.1137 0.0000 0.0000 31796.2275 -65899.2472 309.6269 -65681.9143 -65678.3552 308.0593 166.9990 187.1281 458191.6779 21.2061 20.2338 PRESSURE: 981400 314.984 8.35524 108.225 8.35524 40.1449 23.1754 108.225 23.1754 -11.3624 GPRESSURE: 981400 381.248 29.9596 53.4525 -56.4375 103.876 -153.988 159.225 -5.8172 -62.5898 PRESSAVG: 981400 -92.8552 -49.0162 61.9317 -49.0162 -59.5642 23.5353 61.9317 23.5353 28.2744 GPRESSAVG: 981400 -94.2954 -43.8788 70.468 -48.2726 -52.9342 19.9794 70.0106 23.1792 17.0039 ENERGY: 981400 2945.3339 12415.8845 6583.3093 238.9006 -120869.7825 1374.0823 0.0000 0.0000 31562.6157 -65749.6562 307.3520 -65530.0102 -65532.1906 309.3597 114.5887 140.8448 459250.3050 -41.3817 -43.4086 PRESSURE: 981450 50.8632 -350.797 170.319 -350.797 -44.1011 -25.9239 170.319 -25.9239 -271.877 GPRESSURE: 981450 114.667 -298.07 86.7048 -378.282 -138.529 46.46 198.26 -52.2141 -153.735 PRESSAVG: 981450 164.422 -101.929 -3.25693 -101.929 -25.2212 -53.7469 -3.25693 -53.7469 -65.7188 GPRESSAVG: 981450 176.397 -102.492 -14.7753 -101.817 -25.515 -53.4123 -1.81021 -66.3686 -67.0804 ENERGY: 981450 2880.5799 12342.7325 6555.0240 258.5145 -120838.2531 1285.2010 0.0000 0.0000 31792.4739 -65723.7272 309.5904 -65504.8377 -65499.7578 308.6376 -88.3716 -59.1988 458957.5005 24.4940 27.9339 PRESSURE: 981500 -231.294 37.4941 105.734 37.4941 -138.243 5.04705 105.734 5.04705 -464.924 GPRESSURE: 981500 -260.7 32.221 98.1074 -14.1389 -88.0547 -96.3057 -56.3715 -8.62755 -394.731 PRESSAVG: 981500 -20.4377 -89.9635 28.1646 -89.9635 -119.171 58.3703 28.1646 58.3703 0.104324 GPRESSAVG: 981500 -30.7885 -86.5272 27.1037 -90.0149 -115.301 56.0883 21.8425 71.3044 7.07217 TIMING: 981500 CPU: 6627.69, 0.0291008/step Wall: 6627.69, 0.0291008/step, 0.165713 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: 981500 2973.9082 12391.9211 6592.8417 256.6642 -121062.3810 1429.5961 0.0000 0.0000 31750.5086 -65666.9411 309.1817 -65445.4140 -65453.7956 308.7460 -278.1539 -247.8284 458724.6777 -46.5016 -46.3392 PRESSURE: 981550 133.439 254.598 -214.84 254.598 -122.459 -147.388 -214.84 -147.388 452.16 GPRESSURE: 981550 49.0457 233.153 -77.2907 51.2503 37.7839 -70.8473 -295.967 -240.681 440.897 PRESSAVG: 981550 104.434 82.9481 -19.0168 82.9481 187.979 -202.418 -19.0168 -202.418 39.2534 GPRESSAVG: 981550 102.285 96.4025 -7.21307 80.3242 194.301 -198.285 -14.9357 -209.869 36.4857 ENERGY: 981550 2886.9632 12383.5849 6575.9658 256.3899 -120999.2395 1508.2736 0.0000 0.0000 31718.5211 -65669.5409 308.8702 -65451.3252 -65442.9113 309.2345 154.3801 175.9089 458160.4563 110.5555 111.0240 PRESSURE: 981600 286.47 59.2158 -191.842 59.2158 306.545 -171.833 -191.842 -171.833 515.277 GPRESSURE: 981600 418.524 19.0991 -311.655 90.0866 275.298 -161.256 -297.592 -126.09 534.541 PRESSAVG: 981600 -7.89425 31.1419 89.1895 31.1419 -102.447 -119.823 89.1895 -119.823 -49.9099 GPRESSAVG: 981600 -5.15114 15.1374 87.8083 38.6436 -100.754 -114.34 84.2801 -114.945 -53.3512 ENERGY: 981600 2883.9187 12444.6573 6590.2047 244.6264 -120942.8604 1450.5392 0.0000 0.0000 31584.8400 -65744.0741 307.5684 -65519.9795 -65535.9926 308.9871 369.4308 409.4544 458238.4056 -53.4170 -53.0853 PRESSURE: 981650 -308.022 14.8801 174.352 14.8801 -313.443 185.965 174.352 185.965 -420.201 GPRESSURE: 981650 -366.291 146.559 132.187 72.0342 -298.665 248.12 173.681 80.3656 -308.211 PRESSAVG: 981650 97.5858 58.6064 -51.0647 58.6064 81.2749 -6.11987 -51.0647 -6.11987 77.4131 GPRESSAVG: 981650 97.1292 61.8992 -53.7747 46.6826 76.0855 -8.21461 -51.3538 -10.0211 83.8234 ENERGY: 981650 2942.5689 12377.3631 6615.2659 250.8203 -120710.4708 1294.3451 0.0000 0.0000 31485.6014 -65744.5060 306.6021 -65522.4787 -65529.6026 308.6027 -347.2221 -324.3890 459100.1082 85.4246 85.6794 PRESSURE: 981700 189.47 358.678 89.4539 358.678 129.05 -80.4965 89.4539 -80.4965 -194.984 GPRESSURE: 981700 254.191 358.017 67.9117 452.356 206.955 -47.2767 -133.841 14.9763 -281.704 PRESSAVG: 981700 34.9038 -25.5906 25.6916 -25.5906 116.854 -28.8915 25.6916 -28.8915 -37.0187 GPRESSAVG: 981700 33.4956 -24.1324 22.0221 -12.667 112.122 -42.763 32.8919 -30.8304 -31.0265 ENERGY: 981700 2851.8576 12368.3094 6627.7291 258.5628 -120959.6151 1587.2756 0.0000 0.0000 31527.4039 -65738.4767 307.0091 -65517.9243 -65522.8951 308.1539 41.1784 59.8141 459042.9262 38.2464 38.1969 PRESSURE: 981750 804.646 262.183 5.25705 262.183 -353.379 -174.738 5.25705 -174.738 340.667 GPRESSURE: 981750 790.706 51.5852 15.4764 190.696 -327.473 -209.651 -11.9623 1.01896 409.628 PRESSAVG: 981750 324.847 101.378 -2.41857 101.378 177.544 -98.2289 -2.41857 -98.2289 20.6124 GPRESSAVG: 981750 320.636 110.981 -0.423459 108.528 181.35 -81.7978 -10.794 -95.5206 23.4935 ENERGY: 981750 2860.4757 12485.5186 6617.1754 276.9125 -121197.1764 1589.8196 0.0000 0.0000 31609.3384 -65757.9362 307.8070 -65536.6517 -65543.1870 308.7242 263.9779 290.9538 458675.2247 174.3344 175.1597 PRESSURE: 981800 21.1845 209.641 126.791 209.641 -198.943 -141.512 126.791 -141.512 -18.3126 GPRESSURE: 981800 33.8758 162.591 135.621 88.5243 -230.555 -89.6532 143.593 -171.639 84.1675 PRESSAVG: 981800 286.623 -100.658 122.815 -100.658 128.635 51.5135 122.815 51.5135 2.83139 GPRESSAVG: 981800 292.542 -101.199 126.594 -122.007 125.511 55.371 117.317 52.8404 0.40531 ENERGY: 981800 2893.3738 12366.9405 6598.2711 251.9049 -121162.2372 1458.8568 0.0000 0.0000 31720.3892 -65872.5008 308.8884 -65655.2457 -65647.6402 309.1836 -65.3570 -37.5038 458255.5129 139.3632 139.4860 PRESSURE: 981850 -286.977 -168.374 -314.335 -168.374 441.379 -170.673 -314.335 -170.673 -280.477 GPRESSURE: 981850 -282.128 9.94174 -276.265 -44.4106 385.559 -52.3059 -147.311 -8.08784 -213.012 PRESSAVG: 981850 187.202 14.5188 20.1207 14.5188 86.6304 42.7611 20.1207 42.7611 -0.428941 GPRESSAVG: 981850 185.809 14.8898 21.3812 20.6082 82.6277 46.6026 32.6438 47.3438 2.42716 ENERGY: 981850 2993.2954 12415.0260 6585.8318 260.9218 -121256.7713 1632.4509 0.0000 0.0000 31615.9251 -65753.3202 307.8711 -65531.9405 -65541.4528 309.5063 -42.0252 -36.5268 458570.3888 91.1346 90.2878 PRESSURE: 981900 11.5689 71.9638 77.5485 71.9638 -33.6358 356.381 77.5485 356.381 44.9767 GPRESSURE: 981900 -1.89936 -49.5881 101.535 -16.3144 69.559 388.202 200.617 249.555 -4.69327 PRESSAVG: 981900 90.2522 97.9244 39.2373 97.9244 190.069 106.583 39.2373 106.583 25.7702 GPRESSAVG: 981900 89.8996 96.2515 40.2221 96.0438 195.236 98.1152 36.0951 106.7 19.319 ENERGY: 981900 2861.7246 12427.4208 6588.0571 236.0533 -121137.9819 1462.5753 0.0000 0.0000 31915.4712 -65646.6796 310.7881 -65428.2143 -65424.5724 309.6391 7.6366 20.9888 457945.8208 102.0304 101.4847 PRESSURE: 981950 -231.63 -102.77 135.309 -102.77 62.396 -46.6893 135.309 -46.6893 -217.788 GPRESSURE: 981950 10.7406 -383.549 139.735 -114.889 -60.5611 -142.606 182.961 25.7537 -234.554 PRESSAVG: 981950 26.5716 -2.84909 86.3624 -2.84909 61.4953 96.1075 86.3624 96.1075 13.9757 GPRESSAVG: 981950 18.1526 -15.5948 90.217 -2.11989 64.4434 89.1403 86.2543 88.0118 14.0015 ENERGY: 981950 2847.6248 12510.0904 6648.1630 271.4757 -120859.1943 1135.8247 0.0000 0.0000 31839.0287 -65606.9870 310.0437 -65387.5574 -65384.4895 310.4234 -129.0075 -94.7915 458360.1441 34.0142 32.1992 WRITING COORDINATES TO DCD FILE AT STEP 982000 WRITING COORDINATES TO RESTART FILE AT STEP 982000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 982000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 982000 -39.4858 108.134 32.2345 108.134 -211.223 21.7718 32.2345 21.7718 141.811 GPRESSURE: 982000 68.1911 40.3002 -19.4362 184.28 -190.545 86.9815 98.5671 -140.514 73.4304 PRESSAVG: 982000 -46.2296 115.806 106.446 115.806 -10.775 -9.63548 106.446 -9.63548 0.511962 GPRESSAVG: 982000 -44.7687 113.617 98.6357 124.13 -11.3902 -1.89795 99.3253 -19.5997 4.06217 TIMING: 982000 CPU: 6642.15, 0.0289115/step Wall: 6642.15, 0.0289115/step, 0.16062 hours remaining, 81830 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 982000 2839.0849 12448.3384 6619.3438 285.5695 -120787.4534 1308.3066 0.0000 0.0000 31607.1794 -65679.6308 307.7860 -65458.2413 -65464.4587 309.0681 -36.2993 -16.3080 458066.1503 -18.8309 -17.3656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 982000 PRESSURE: 982050 261.514 -69.8242 -51.7914 -69.8242 45.6985 -158.403 -51.7914 -158.403 -168.833 GPRESSURE: 982050 285.041 -34.6668 53.7796 -29.704 16.3936 -199.581 -103.497 -124.486 -120.878 PRESSAVG: 982050 -177.15 -68.7316 36.6824 -68.7316 -50.4589 70.9268 36.6824 70.9268 -19.5204 GPRESSAVG: 982050 -175.383 -67.5085 46.8173 -70.0442 -51.7102 71.5209 29.5279 80.9847 -18.395 ENERGY: 982050 2892.2383 12420.9886 6594.9480 256.4095 -120762.4720 1294.5819 0.0000 0.0000 31733.5032 -65569.8025 309.0161 -65349.7823 -65352.2992 309.5986 46.1265 60.1858 458477.1636 -82.3764 -81.8294 PRESSURE: 982100 -312.606 125.861 155.357 125.861 -87.7708 -184.593 155.357 -184.593 205.539 GPRESSURE: 982100 -140.986 69.4987 107.481 47.0141 -164.544 -241.138 109.48 -136.982 195.662 PRESSAVG: 982100 -52.4749 -22.7766 78.0245 -22.7766 -156.431 -22.4009 78.0245 -22.4009 102.874 GPRESSAVG: 982100 -53.8442 -24.2642 62.9453 -25.5218 -156.281 -19.8303 87.49 -11.7941 96.4173 ENERGY: 982100 2835.5560 12359.9248 6611.4164 280.4577 -120847.1864 1306.1919 0.0000 0.0000 31831.0654 -65622.5743 309.9662 -65402.6840 -65403.2989 309.0990 -64.9460 -36.6225 458457.6444 -35.3440 -37.9025 PRESSURE: 982150 -268.148 -157.428 -86.3298 -157.428 -307.168 -256.758 -86.3298 -256.758 64.0983 GPRESSURE: 982150 -333.09 -200.177 -215.01 -43.7678 -238.544 -234.471 -89.3363 -355.902 156.645 PRESSAVG: 982150 -182.569 126.409 29.7742 126.409 -0.53354 -103.327 29.7742 -103.327 3.65454 GPRESSAVG: 982150 -178.592 130.064 36.8968 122.388 -9.80977 -105.892 28.4848 -122.972 15.7681 ENERGY: 982150 2837.6662 12479.8936 6580.0115 250.5094 -120627.6862 1228.5045 0.0000 0.0000 31615.0502 -65636.0507 307.8626 -65415.8664 -65414.8986 308.8775 -170.4060 -138.3294 457874.7293 -59.8161 -57.5447 PRESSURE: 982200 357.236 -101.999 135.477 -101.999 -62.8988 -53.6643 135.477 -53.6643 688.279 GPRESSURE: 982200 328.558 19.8244 148.517 -147.522 56.7201 -111.493 74.5837 -232.702 708.692 PRESSAVG: 982200 30.1512 80.018 13.697 80.018 -0.829706 -125.649 13.697 -125.649 89.3161 GPRESSAVG: 982200 28.6284 79.2703 15.2017 87.1393 9.39014 -118.899 19.6324 -119.042 84.6685 ENERGY: 982200 2833.4572 12372.8753 6573.3107 257.4192 -121238.9891 1712.2603 0.0000 0.0000 31894.8468 -65594.8197 310.5872 -65375.7104 -65370.8965 310.3981 327.5388 364.6567 457347.9745 39.5458 40.8957 PRESSURE: 982250 -73.3126 154.037 428.067 154.037 -39.7872 134.407 428.067 134.407 -406.102 GPRESSURE: 982250 -27.3203 14.9054 370.586 120.653 -165.636 6.39986 429.617 24.6395 -298.121 PRESSAVG: 982250 -13.193 50.4988 61.8395 50.4988 -56.3664 -91.448 61.8395 -91.448 -13.5605 GPRESSAVG: 982250 -17.5545 53.0272 65.5017 35.1022 -56.1747 -93.6335 68.5569 -100.219 -12.0037 ENERGY: 982250 2829.7725 12327.2834 6628.2445 260.2127 -120695.7075 1221.2867 0.0000 0.0000 31873.7907 -65555.1170 310.3822 -65335.5743 -65331.1644 310.4439 -173.0674 -163.6926 459109.3558 -27.7066 -28.5776 PRESSURE: 982300 274.034 48.7987 284.865 48.7987 -314.541 -262.217 284.865 -262.217 -188.187 GPRESSURE: 982300 230.697 130.606 174.671 107.924 -246.809 -257.985 141.378 -156.797 -140.468 PRESSAVG: 982300 33.0486 -115.901 46.4121 -115.901 -292.646 5.69213 46.4121 5.69213 -99.2117 GPRESSAVG: 982300 30.3918 -120.291 32.0294 -106.581 -286.698 7.57417 43.8231 9.91352 -100.688 ENERGY: 982300 2808.5870 12472.2146 6581.4459 264.4656 -120828.3996 1265.2624 0.0000 0.0000 31796.1172 -65640.3068 309.6258 -65420.9099 -65411.4814 310.5562 -76.2313 -52.1934 458722.3931 -119.6031 -118.9981 PRESSURE: 982350 -706.476 -105.737 -284.228 -105.737 -88.0513 -204.188 -284.228 -204.188 -133.123 GPRESSURE: 982350 -614.535 -156.22 -340.645 -67.8557 -18.2735 -136.959 -152.562 -258.42 -187.75 PRESSAVG: 982350 43.9375 -39.1551 -14.0975 -39.1551 -95.0834 36.0833 -14.0975 36.0833 -51.201 GPRESSAVG: 982350 44.3239 -41.2287 -4.29306 -39.6145 -99.3542 37.2378 -23.7321 39.3521 -46.0273 ENERGY: 982350 2829.5038 12392.2962 6536.6249 270.3394 -120727.1250 1127.4150 0.0000 0.0000 31698.0055 -65872.9403 308.6704 -65653.3163 -65648.0645 308.7074 -309.2166 -273.5193 458578.8222 -34.1157 -33.6859 PRESSURE: 982400 -117.849 -68.541 -333.146 -68.541 -314.4 -211.074 -333.146 -211.074 -215.309 GPRESSURE: 982400 -87.7542 -204.384 -494.424 20.4827 -321.875 -289.109 -302.514 -203.854 -203.348 PRESSAVG: 982400 -93.4884 9.6159 -71.6577 9.6159 7.99696 -36.3368 -71.6577 -36.3368 10.3097 GPRESSAVG: 982400 -100.745 7.95669 -66.3193 4.60636 8.0383 -50.1622 -65.4404 -31.463 17.7361 ENERGY: 982400 2847.2590 12421.3188 6554.1401 259.3138 -120760.0775 1244.3242 0.0000 0.0000 31677.6226 -65756.0990 308.4719 -65534.4817 -65539.5199 309.2908 -215.8523 -204.3258 458742.5815 -25.0606 -24.9903 PRESSURE: 982450 -308.413 217.417 -7.87081 217.417 -232.464 32.3148 -7.87081 32.3148 363.314 GPRESSURE: 982450 -250.307 224.215 -28.0864 114.641 -77.5189 -13.1098 -80.2984 115.296 297.285 PRESSAVG: 982450 -92.3159 -27.3987 -70.4133 -27.3987 -98.5511 -93.8528 -70.4133 -93.8528 36.3956 GPRESSAVG: 982450 -90.9101 -22.2347 -77.9496 -22.2999 -93.5941 -79.7671 -73.4332 -102.508 31.4602 ENERGY: 982450 2909.5985 12381.9818 6604.3373 266.1619 -120838.2428 1167.8356 0.0000 0.0000 31807.4659 -65700.8618 309.7363 -65478.8128 -65483.5956 309.2562 -59.1879 -10.1802 458616.4414 -51.4905 -51.0147 PRESSURE: 982500 -184.536 175.504 -66.2247 175.504 217.393 -96.35 -66.2247 -96.35 -123.237 GPRESSURE: 982500 -137.174 293.956 14.9873 192.074 164.84 -42.3892 -95.7255 -111.587 -31.7929 PRESSAVG: 982500 -32.129 77.4729 -108.529 77.4729 158.981 -83.3857 -108.529 -83.3857 44.9844 GPRESSAVG: 982500 -37.1021 79.396 -103.987 70.6488 156.177 -92.9191 -111.054 -85.9341 45.1352 TIMING: 982500 CPU: 6656.64, 0.0289903/step Wall: 6656.64, 0.0289903/step, 0.157031 hours remaining, 81670 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 982500 2850.1582 12532.7835 6496.4252 263.6848 -120889.3292 1325.3073 0.0000 0.0000 31807.0144 -65613.9558 309.7319 -65393.1933 -65390.3540 309.4968 -30.1266 -1.3757 458227.2487 57.2787 54.7367 PRESSURE: 982550 -99.7557 -50.2877 304.647 -50.2877 30.3509 208.365 304.647 208.365 183.198 GPRESSURE: 982550 -83.4284 -41.3757 293.43 -124.386 202.011 213.85 212.859 273.559 42.2374 PRESSAVG: 982550 -6.13103 13.7303 -21.6153 13.7303 48.3457 7.27198 -21.6153 7.27198 64.2084 GPRESSAVG: 982550 -5.16464 14.9425 -31.3726 -0.236171 50.0766 10.0521 -11.753 23.0955 56.72 ENERGY: 982550 2816.1008 12468.4880 6600.0055 270.7551 -121066.7792 1393.5115 0.0000 0.0000 31902.2925 -65615.6258 310.6597 -65395.1504 -65393.4218 309.8708 37.9311 53.6066 458369.6701 35.4744 33.8773 PRESSURE: 982600 135.902 415.725 28.0276 415.725 -397.579 292.739 28.0276 292.739 -301.119 GPRESSURE: 982600 178.643 419.326 201.697 440.314 -427.561 173.248 44.5902 69.9251 -204.969 PRESSAVG: 982600 108.606 33.5264 -39.8324 33.5264 83.7907 -183.217 -39.8324 -183.217 -44.3282 GPRESSAVG: 982600 118.242 40.1841 -28.0749 39.2007 83.9613 -186.623 -51.1464 -196.592 -52.1384 ENERGY: 982600 2830.7879 12409.1530 6586.8121 247.1048 -120857.0640 1324.1997 0.0000 0.0000 31839.7354 -65619.2710 310.0506 -65397.7834 -65403.7259 310.5855 -187.5988 -151.2957 458530.9363 49.3562 50.0215 PRESSURE: 982650 -65.6023 -218.852 45.3149 -218.852 198.152 -51.6585 45.3149 -51.6585 356.986 GPRESSURE: 982650 31.9155 -196.589 69.9501 -131.768 169.685 -68.2192 -59.251 -27.2586 436.858 PRESSAVG: 982650 -65.609 -46.6165 40.8392 -46.6165 -152.337 48.1577 40.8392 48.1577 20.224 GPRESSAVG: 982650 -66.5682 -47.8673 37.7657 -49.8293 -157.794 48.5074 40.3311 45.7637 30.6573 ENERGY: 982650 2828.8625 12321.0430 6628.2665 252.4635 -120733.7899 1241.4547 0.0000 0.0000 31926.6030 -65535.0967 310.8965 -65316.0212 -65312.1311 309.1000 163.1786 212.8194 459006.8834 -65.9074 -64.5684 PRESSURE: 982700 445.869 216.238 -7.90596 216.238 23.4108 -28.4904 -7.90596 -28.4904 -77.7497 GPRESSURE: 982700 290.093 143.651 -15.3817 128.419 102.553 -42.8863 -121.963 28.2971 34.4231 PRESSAVG: 982700 114.175 23.9726 -80.091 23.9726 107.162 -90.6425 -80.091 -90.6425 69.9641 GPRESSAVG: 982700 109.619 15.0288 -79.2796 31.0279 113.71 -90.9326 -84.1043 -82.7005 65.964 ENERGY: 982700 2910.2406 12344.3861 6562.5339 277.4794 -120986.1792 1485.0287 0.0000 0.0000 31840.4497 -65566.0608 310.0575 -65348.5182 -65332.9126 310.1615 130.5100 142.3564 458331.6743 97.1003 96.4307 PRESSURE: 982750 119.471 33.1294 -55.3762 33.1294 -546.811 -139.072 -55.3762 -139.072 137.884 GPRESSURE: 982750 106.767 31.8807 35.6813 -51.608 -492.459 -109.304 -135.34 -197.301 155.829 PRESSAVG: 982750 71.6793 17.5041 -10.0211 17.5041 59.8075 -34.5812 -10.0211 -34.5812 -45.9476 GPRESSAVG: 982750 60.0129 19.8702 -12.0345 28.5741 59.3268 -19.8394 -11.1741 -29.1545 -38.9194 ENERGY: 982750 2847.2375 12378.4013 6603.4646 256.5866 -120820.3591 1300.6700 0.0000 0.0000 31923.8999 -65510.0991 310.8702 -65290.2604 -65284.8511 309.7099 -96.4856 -76.6212 459170.9335 28.5131 26.8068 PRESSURE: 982800 -469.788 96.6473 -93.4548 96.6473 -15.9476 -60.3335 -93.4548 -60.3335 -237.193 GPRESSURE: 982800 -320.935 51.4032 -36.7294 -84.3854 -78.3635 -72.0784 -58.3629 -14.9652 -237.422 PRESSAVG: 982800 -23.0692 97.0725 -10.8722 97.0725 -45.5502 -109.851 -10.8722 -109.851 -44.0492 GPRESSAVG: 982800 -21.0123 94.3465 -2.29819 84.0917 -47.2292 -111.372 -6.0104 -111.985 -47.8079 ENERGY: 982800 2840.3809 12359.9468 6598.5811 256.8820 -120724.9846 1272.5523 0.0000 0.0000 31948.1638 -65448.4778 311.1064 -65230.8937 -65216.0560 310.4194 -240.9760 -212.2400 459588.7807 -37.5562 -38.6831 PRESSURE: 982850 56.5037 248.69 -292.845 248.69 419.228 -21.0753 -292.845 -21.0753 -11.517 GPRESSURE: 982850 120.843 284.755 -400.719 93.4501 390.778 33.7438 -288.204 -161.024 33.2584 PRESSAVG: 982850 14.3663 47.5204 28.7857 47.5204 -183.804 159.338 28.7857 159.338 -31.4314 GPRESSAVG: 982850 23.3113 50.2274 18.0178 47.5593 -193.338 155.222 30.2017 158.798 -29.1745 ENERGY: 982850 2912.1692 12487.8675 6649.9082 270.5996 -121030.2000 1486.6371 0.0000 0.0000 31848.2634 -65374.7549 310.1336 -65152.0277 -65159.0557 310.3365 154.7384 181.6263 458859.2931 -66.9565 -66.4003 PRESSURE: 982900 -60.4687 90.1823 -36.4782 90.1823 -232.753 -178.114 -36.4782 -178.114 160.704 GPRESSURE: 982900 2.54669 -32.1863 33.4057 73.3225 -175.804 -129.775 -1.47141 -227.763 172.814 PRESSAVG: 982900 69.2033 -25.5474 -132.946 -25.5474 48.8536 22.498 -132.946 22.498 0.366128 GPRESSAVG: 982900 58.6622 -13.9979 -132.013 -27.6905 56.3251 21.2476 -131.515 18.5574 -0.293762 ENERGY: 982900 2894.4254 12369.3857 6630.0665 266.1815 -120774.2175 1461.1880 0.0000 0.0000 31690.8752 -65462.0953 308.6010 -65239.6899 -65247.3448 310.0325 -44.1723 -0.1475 459186.6526 39.4743 38.2312 PRESSURE: 982950 -52.6487 110.253 -65.6145 110.253 409.254 65.0584 -65.6145 65.0584 8.72505 GPRESSURE: 982950 8.06647 97.1117 -174.45 272.038 448.035 33.7194 -1.67622 77.5636 23.2043 PRESSAVG: 982950 105.913 -3.62834 36.2214 -3.62834 -64.2321 78.6356 36.2214 78.6356 8.3538 GPRESSAVG: 982950 104.249 -14.1054 22.4502 -6.4076 -66.318 77.9196 32.8864 87.288 4.75168 ENERGY: 982950 2855.4738 12388.9838 6624.4673 251.6728 -120887.8375 1428.1719 0.0000 0.0000 31979.8697 -65359.1981 311.4152 -65142.5744 -65129.2178 310.4967 121.7768 159.7686 459231.1422 16.6782 14.2276 PRESSURE: 983000 -192.072 89.424 224.788 89.424 -279.33 314.874 224.788 314.874 160.638 GPRESSURE: 983000 -156.129 238.359 296.388 68.9417 -171.624 174.693 271.326 312.159 99.8579 PRESSAVG: 983000 -68.6089 31.3247 38.8966 31.3247 129.574 129.472 38.8966 129.472 55.2611 GPRESSAVG: 983000 -67.9023 45.8623 57.5147 32.5601 128.917 123.75 50.2736 128.952 52.3056 TIMING: 983000 CPU: 6671.18, 0.029069/step Wall: 6671.18, 0.029069/step, 0.15342 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: 983000 2884.3803 12527.2283 6624.6823 249.0125 -120906.2634 1250.7689 0.0000 0.0000 32029.4429 -65340.7482 311.8979 -65122.4231 -65116.4697 311.5912 -103.5882 -75.9650 458895.9422 38.7421 37.7735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 983000 WRITING COORDINATES TO DCD FILE AT STEP 983000 WRITING COORDINATES TO RESTART FILE AT STEP 983000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 983000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 983050 -4.26071 -111.614 -17.8745 -111.614 -55.8161 -147.55 -17.8745 -147.55 402.754 GPRESSURE: 983050 20.0043 -111.919 46.3579 -89.3544 -3.36815 -63.3142 -40.3709 45.7646 381.611 PRESSAVG: 983050 -45.781 -67.1714 -2.45769 -67.1714 -121.904 150.778 -2.45769 150.778 -28.6909 GPRESSAVG: 983050 -50.9552 -72.777 1.3424 -63.0218 -126.982 149.509 -1.35843 158.672 -28.1049 ENERGY: 983050 2776.5048 12381.5033 6642.9925 273.5740 -120622.1264 1348.2600 0.0000 0.0000 31796.5425 -65402.7493 309.6300 -65182.6637 -65183.6664 310.5995 114.2259 132.7489 459413.5554 -65.4587 -68.6806 PRESSURE: 983100 18.009 167.838 -85.7787 167.838 -276.1 -29.7918 -85.7787 -29.7918 -166.789 GPRESSURE: 983100 -103.434 227.732 -142.971 137.221 -226.355 31.9184 -135.04 -77.07 -93.4145 PRESSAVG: 983100 -248.801 -64.9426 -101.28 -64.9426 -60.6769 -100.978 -101.28 -100.978 40.6054 GPRESSAVG: 983100 -252.042 -65.3081 -102.389 -62.5328 -60.1415 -91.3759 -110.487 -110.674 45.416 ENERGY: 983100 2929.3785 12286.4290 6652.2705 253.3307 -120910.1894 1434.4881 0.0000 0.0000 32014.2233 -65340.0694 311.7497 -65124.3229 -65109.1226 309.7742 -141.6268 -141.0681 459947.4630 -89.6242 -88.9227 PRESSURE: 983150 -357.446 -41.8324 -93.6542 -41.8324 -45.2814 -264.057 -93.6542 -264.057 -317.446 GPRESSURE: 983150 -286.988 -49.5632 -98.9275 14.3242 -12.0358 -232.319 -71.1525 -455.075 -333.525 PRESSAVG: 983150 21.8821 24.9322 -28.2585 24.9322 84.4189 10.3634 -28.2585 10.3634 -42.4376 GPRESSAVG: 983150 20.508 28.5029 -30.2813 33.3099 85.0099 -1.14336 -20.4312 15.7081 -43.3851 ENERGY: 983150 2925.0605 12382.3316 6614.2970 256.0540 -120589.2040 1189.2151 0.0000 0.0000 31859.2663 -65362.9796 310.2408 -65144.9019 -65135.3966 310.2069 -240.0578 -210.8497 460360.8878 21.2878 20.7109 PRESSURE: 983200 -49.2444 -47.6537 38.862 -47.6537 -37.3945 -237.244 38.862 -237.244 45.4795 GPRESSURE: 983200 -88.9395 -51.3067 33.9265 -43.6092 -15.6938 -334.411 19.5111 -132.704 100.723 PRESSAVG: 983200 -72.4017 73.2064 -22.0417 73.2064 -4.67815 -111.435 -22.0417 -111.435 96.414 GPRESSAVG: 983200 -64.824 64.5428 -28.2217 68.2951 -7.52404 -122.725 -25.6708 -117.201 94.4463 ENERGY: 983200 2870.9136 12285.0710 6600.2559 277.4107 -120924.3596 1514.1241 0.0000 0.0000 31937.4005 -65439.1837 311.0016 -65218.1805 -65219.7926 309.6597 -13.7198 -1.3033 459216.7198 6.4447 7.3661 PRESSURE: 983250 49.5639 114.403 -116.218 114.403 -481.207 50.5131 -116.218 50.5131 -81.8431 GPRESSURE: 983250 136.524 41.9888 -154.125 75.4523 -472.974 104.869 -197.665 58.6109 -161.981 PRESSAVG: 983250 -62.3903 61.443 -142.631 61.443 -45.1524 -72.445 -142.631 -72.445 7.84483 GPRESSAVG: 983250 -72.2808 64.2751 -140.23 51.7157 -44.7589 -62.1816 -155.199 -71.2019 19.6914 ENERGY: 983250 2887.1843 12451.7890 6587.0023 273.1104 -120348.8678 997.1880 0.0000 0.0000 31597.0443 -65555.5494 307.6873 -65336.5765 -65333.0695 310.3287 -171.1621 -166.1435 460616.0505 -33.2326 -32.4495 PRESSURE: 983300 8.11021 -193.913 208.858 -193.913 -293.048 277.032 208.858 277.032 -120.176 GPRESSURE: 983300 48.2521 -196.1 265.463 -49.4474 -261.942 246.7 281.518 285.027 -112.131 PRESSAVG: 983300 -217.558 -46.1769 35.3117 -46.1769 -263.551 16.6105 35.3117 16.6105 -43.7954 GPRESSAVG: 983300 -210.992 -45.9331 31.9178 -30.1396 -266.01 23.4088 46.9743 15.3242 -46.478 ENERGY: 983300 2867.7109 12388.5086 6575.5357 275.8996 -120801.9799 1328.2928 0.0000 0.0000 31869.8070 -65496.2253 310.3434 -65277.8692 -65272.8896 309.1717 -135.0379 -108.6069 460673.6404 -174.9680 -174.4935 PRESSURE: 983350 -391.104 150.355 -75.8323 150.355 -85.6585 212.921 -75.8323 212.921 346.065 GPRESSURE: 983350 -349.297 148.659 -81.2371 158.617 10.0476 151.474 -73.2379 256.604 297.654 PRESSAVG: 983350 45.7325 -14.4058 -44.4463 -14.4058 -42.6491 30.193 -44.4463 30.193 60.6071 GPRESSAVG: 983350 38.8264 -13.967 -33.6056 -21.0013 -36.7889 22.9683 -42.4632 28.8146 60.8405 ENERGY: 983350 2871.1064 12504.5555 6673.0404 255.8057 -120948.0125 1391.3191 0.0000 0.0000 31780.3257 -65471.8597 309.4721 -65249.4861 -65260.3060 310.7944 -43.5660 -13.8654 459514.7978 21.2302 20.9593 PRESSURE: 983400 62.5604 -49.9028 159.199 -49.9028 -204.351 77.2321 159.199 77.2321 -669.616 GPRESSURE: 983400 204.016 10.1031 138.556 20.8553 -253.923 85.7335 300.334 23.3473 -646.096 PRESSAVG: 983400 83.4754 -61.4447 25.463 -61.4447 33.4513 -12.7315 25.463 -12.7315 -11.9825 GPRESSAVG: 983400 89.3692 -60.503 22.3826 -66.8302 29.5097 -9.22936 24.6511 -15.5507 -12.0388 ENERGY: 983400 2857.2946 12456.9359 6624.6458 270.7973 -120734.4446 1278.0541 0.0000 0.0000 31887.9250 -65358.7918 310.5198 -65138.7824 -65135.4922 309.3082 -270.4687 -232.0008 460148.0709 34.9814 35.6134 PRESSURE: 983450 -263.576 -9.9002 1.32015 -9.9002 -215.916 4.17035 1.32015 4.17035 -380.743 GPRESSURE: 983450 -333.043 -57.2148 -0.708519 -43.5724 -119.856 53.9231 93.4461 -33.2971 -269.392 PRESSAVG: 983450 -146.608 -20.8147 24.1387 -20.8147 152.814 -11.326 24.1387 -11.326 -65.2252 GPRESSAVG: 983450 -146.324 -26.0654 16.2075 -9.28899 155.501 -16.9053 19.7271 -0.91697 -57.3476 ENERGY: 983450 2991.5535 12548.0302 6613.8844 252.0744 -120937.9281 1399.4460 0.0000 0.0000 31895.2305 -65237.7092 310.5910 -65014.4130 -65024.4796 310.4610 -286.7451 -240.7638 459953.9191 -19.6730 -16.0569 PRESSURE: 983500 379.01 -206.014 155.884 -206.014 475.923 34.0293 155.884 34.0293 591.59 GPRESSURE: 983500 319.795 -132.276 135.785 -181.93 485.392 -116.112 -6.97558 -169.815 680.272 PRESSAVG: 983500 60.7279 60.3586 39.8175 60.3586 151.177 -49.001 39.8175 -49.001 24.6485 GPRESSAVG: 983500 58.8498 68.5531 42.2912 50.3683 145.091 -44.7034 37.9711 -52.9916 35.4875 TIMING: 983500 CPU: 6685.7, 0.0290494/step Wall: 6685.7, 0.0290494/step, 0.149282 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: 983500 2869.3054 12551.1489 6629.6151 283.3112 -121071.6370 1629.8482 0.0000 0.0000 31964.9120 -65143.4962 311.2695 -64921.1096 -64925.6438 312.0662 482.1741 495.1530 460175.6949 78.8512 79.8094 PRESSURE: 983550 -115.609 24.403 -119.015 24.403 -301.58 46.7267 -119.015 46.7267 298.635 GPRESSURE: 983550 -85.403 53.0292 32.9967 80.3405 -195.564 -29.9426 -239.887 2.86058 288.118 PRESSAVG: 983550 -33.4613 -29.1816 -30.6161 -29.1816 172.181 -101.604 -30.6161 -101.604 -77.2041 GPRESSAVG: 983550 -37.7451 -25.6726 -34.7871 -19.4021 179.734 -99.3162 -25.1434 -111.362 -82.3549 ENERGY: 983550 2937.2996 12508.5616 6605.1003 268.1621 -120892.2001 1533.2364 0.0000 0.0000 31921.5933 -65118.2467 310.8477 -64895.9670 -64898.5819 311.9468 -39.5181 2.3837 459547.3605 20.5054 19.8782 PRESSURE: 983600 362.426 88.4776 94.1157 88.4776 -28.9615 -210.459 94.1157 -210.459 117.023 GPRESSURE: 983600 442.859 229.451 136.753 39.6968 -73.8032 -180.102 125.729 -128.636 87.9589 PRESSAVG: 983600 198.373 20.7257 6.05359 20.7257 96.2132 23.0076 6.05359 23.0076 21.4599 GPRESSAVG: 983600 194.769 27.5948 11.0912 11.7269 96.6444 32.9885 2.89988 28.4886 16.2239 ENERGY: 983600 2882.3233 12364.7605 6624.2703 271.1036 -120856.4338 1481.0131 0.0000 0.0000 32003.9639 -65228.9990 311.6498 -65009.3970 -65002.6234 310.9982 150.1624 152.3381 458535.6416 105.3486 102.5459 PRESSURE: 983650 70.959 89.0346 48.4078 89.0346 371.463 107.367 48.4078 107.367 416.068 GPRESSURE: 983650 200.43 94.9479 44.0089 -4.17461 338.89 91.1696 18.5734 10.682 402.601 PRESSAVG: 983650 72.2952 -6.62336 24.0713 -6.62336 86.4465 -3.65945 24.0713 -3.65945 -22.6612 GPRESSAVG: 983650 76.8986 -17.1441 22.6889 -2.29188 80.3094 -3.8673 24.418 -18.7587 -18.5779 ENERGY: 983650 2891.4189 12408.5797 6633.5523 262.9849 -120812.4092 1428.8767 0.0000 0.0000 32022.2584 -65164.7382 311.8280 -64944.0094 -64941.7065 311.2766 286.1633 313.9737 458777.2488 45.3602 46.2101 PRESSURE: 983700 55.7086 -36.6676 -27.1418 -36.6676 -79.1056 115.919 -27.1418 115.919 24.5898 GPRESSURE: 983700 121.231 -0.496603 3.03418 -134.002 20.9272 194.37 -96.6387 92.5373 -35.4868 PRESSAVG: 983700 188.047 -53.3954 37.7748 -53.3954 29.2143 18.5519 37.7748 18.5519 -70.7368 GPRESSAVG: 983700 182.39 -54.5272 30.3522 -59.7145 41.6856 17.7168 43.5436 28.2024 -72.201 ENERGY: 983700 2840.3032 12606.8268 6564.0101 249.2776 -120832.5910 1407.6854 0.0000 0.0000 32035.4263 -65129.0617 311.9562 -64906.7871 -64906.2841 311.6045 0.3976 35.5571 459670.7478 48.8416 50.6248 PRESSURE: 983750 -234.255 -468.707 147.299 -468.707 -327.941 -24.7968 147.299 -24.7968 -295.266 GPRESSURE: 983750 -162.33 -307.114 228.415 -369.101 -357.513 -103.63 201.071 -71.6496 -230.986 PRESSAVG: 983750 59.5864 -80.2534 30.4908 -80.2534 -6.62634 90.0875 30.4908 90.0875 28.9853 GPRESSAVG: 983750 66.756 -72.6922 35.7387 -71.716 -13.0238 86.6601 23.4789 83.4436 31.3258 ENERGY: 983750 2906.1023 12516.9891 6623.8827 245.5078 -120613.2039 1110.6003 0.0000 0.0000 31984.9261 -65225.1955 311.4644 -64999.5858 -65009.9121 311.8942 -285.8208 -250.2763 459810.6838 27.3151 28.3527 PRESSURE: 983800 -18.4734 30.056 -85.6244 30.056 -101.105 -216.837 -85.6244 -216.837 -139.9 GPRESSURE: 983800 -6.00903 -66.3203 -26.6739 -131.967 -170.548 -238.315 -154.828 -266.66 -7.97783 PRESSAVG: 983800 -77.2198 9.8121 8.37657 9.8121 -126.115 -53.2768 8.37657 -53.2768 -20.6339 GPRESSAVG: 983800 -83.09 5.88109 12.0131 8.84795 -120.643 -53.3414 13.7955 -48.9141 -21.72 ENERGY: 983800 2927.5893 12485.1552 6572.2057 285.6822 -120815.1439 1349.9458 0.0000 0.0000 31803.7703 -65390.7954 309.7004 -65168.9672 -65165.4202 310.2597 -86.4928 -61.5115 459112.9083 -74.6564 -75.1512 PRESSURE: 983850 113.169 -1.84593 11.7224 -1.84593 -182.251 -131.41 11.7224 -131.41 293.117 GPRESSURE: 983850 81.2769 -68.6229 -76.5573 -38.9636 -108.503 -118.846 36.873 -131.833 339.141 PRESSAVG: 983850 -62.3951 -10.7685 42.4629 -10.7685 88.9061 -10.6887 42.4629 -10.6887 141.264 GPRESSAVG: 983850 -62.1653 -7.28684 47.6889 -7.35556 87.3452 -9.02166 41.0381 -18.8237 133.793 ENERGY: 983850 2938.2686 12567.7621 6564.6567 264.9253 -120780.1510 1341.0665 0.0000 0.0000 31746.7340 -65356.7378 309.1449 -65134.7226 -65133.0354 309.8611 74.6785 103.9719 458809.5099 55.9249 52.9908 PRESSURE: 983900 84.837 360.956 33.0314 360.956 143.495 190.703 33.0314 190.703 -27.9442 GPRESSURE: 983900 153.045 352.386 108.739 249.581 244.674 188.434 50.2605 218.577 -108.673 PRESSAVG: 983900 8.30962 -5.81625 -14.7604 -5.81625 -90.8265 -56.499 -14.7604 -56.499 -3.59109 GPRESSAVG: 983900 5.42103 -16.8112 -11.441 -3.49674 -91.7142 -61.272 -20.0857 -62.24 -0.496803 ENERGY: 983900 2857.9610 12345.4478 6588.2475 266.4967 -120752.6148 1259.4118 0.0000 0.0000 31983.7380 -65451.3118 311.4529 -65232.0359 -65222.6857 310.6844 66.7959 96.3484 458827.3246 -28.7027 -28.9300 PRESSURE: 983950 181.205 -97.6421 14.7063 -97.6421 -287.339 49.385 14.7063 49.385 178.385 GPRESSURE: 983950 231.516 -55.15 -90.8948 13.0999 -272.973 24.0583 29.6643 112.821 156.35 PRESSAVG: 983950 -49.4914 93.8959 -93.4511 93.8959 -209.996 -133.529 -93.4511 -133.529 19.8179 GPRESSAVG: 983950 -46.5319 100.469 -111.66 85.3355 -206.111 -136.944 -86.0813 -128.532 19.1227 ENERGY: 983950 2879.9473 12641.6854 6597.0768 257.8831 -120761.4198 1240.9685 0.0000 0.0000 31816.6119 -65327.2469 309.8254 -65102.5191 -65115.4430 310.4915 24.0834 38.2979 459258.8426 -79.8899 -77.8399 PRESSURE: 984000 -167.888 1.22869 64.864 1.22869 -57.841 48.9526 64.864 48.9526 -27.6075 GPRESSURE: 984000 -79.8462 107.304 -52.0655 7.67048 -173.498 84.0511 7.88848 49.3061 54.665 PRESSAVG: 984000 -78.0696 -10.8893 116.712 -10.8893 -210.386 -53.9418 116.712 -53.9418 47.1687 GPRESSAVG: 984000 -80.9455 -12.056 125.864 -14.1858 -207.466 -51.7079 113.85 -47.4613 52.6859 TIMING: 984000 CPU: 6700.17, 0.028939/step Wall: 6700.17, 0.028939/step, 0.144695 hours remaining, 81763 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 984000 2868.3541 12650.5078 6572.1998 268.8366 -120861.9989 1337.2865 0.0000 0.0000 31788.9567 -65375.8573 309.5561 -65155.1254 -65150.1378 310.6256 -84.4455 -66.2263 458589.8988 -80.4291 -78.5753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 984000 WRITING COORDINATES TO DCD FILE AT STEP 984000 WRITING COORDINATES TO RESTART FILE AT STEP 984000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 984000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 984050 273.541 5.47207 -339.376 5.47207 -442.577 170.714 -339.376 170.714 -151.945 GPRESSURE: 984050 250.417 1.94524 -385.1 -66.6015 -330.882 234.545 -241.877 91.8289 -157.086 PRESSAVG: 984050 -48.1094 -142.439 -31.8447 -142.439 -133.391 144.518 -31.8447 144.518 -12.593 GPRESSAVG: 984050 -51.2995 -149.927 -40.2867 -132.484 -129.829 146.479 -19.5246 136.459 -19.2595 ENERGY: 984050 2877.3371 12463.1862 6597.5687 255.0709 -120663.9288 1159.6080 0.0000 0.0000 31873.8682 -65437.2897 310.3830 -65218.7080 -65207.6955 310.3003 -106.9939 -79.1836 458698.5817 -64.6977 -66.7961 PRESSURE: 984100 -309.032 -152.562 -10.425 -152.562 57.6139 37.6771 -10.425 37.6771 357.54 GPRESSURE: 984100 -221.364 -222.548 -128.942 -47.0166 65.5427 41.3418 186.652 -4.84814 311.753 PRESSAVG: 984100 -212.268 15.0354 -25.7505 15.0354 -233.445 33.9294 -25.7505 33.9294 27.2779 GPRESSAVG: 984100 -204.779 20.2139 -28.2489 14.9326 -239.306 31.8363 -34.6099 44.1685 27.4811 ENERGY: 984100 2806.1297 12439.8684 6620.8649 261.5519 -120652.9766 1246.2318 0.0000 0.0000 31827.6970 -65450.6329 309.9333 -65231.0763 -65222.3307 309.9245 35.3742 51.9772 458582.9255 -139.4783 -138.8680 PRESSURE: 984150 163.193 -433.999 5.01289 -433.999 -182.008 20.0075 5.01289 20.0075 -464.843 GPRESSURE: 984150 94.5801 -393.939 118.879 -488.56 -28.2004 163.906 -56.1753 46.238 -456.373 PRESSAVG: 984150 -114.961 111.988 -36.7192 111.988 -60.2251 144.052 -36.7192 144.052 29.7201 GPRESSAVG: 984150 -124.588 116.543 -21.8755 102.661 -51.7408 148.818 -42.3691 147.065 29.3465 ENERGY: 984150 2903.2228 12534.4142 6618.4479 275.5650 -120829.2382 1243.7596 0.0000 0.0000 31817.1652 -65436.6635 309.8308 -65212.3844 -65222.5228 309.9758 -161.2194 -129.9976 458559.1213 -48.4887 -48.9942 PRESSURE: 984200 -599.041 -200.382 231.827 -200.382 -18.1506 -247.334 231.827 -247.334 -182.067 GPRESSURE: 984200 -410.725 -201.854 296.643 -128.953 -86.8837 -309.981 101.493 -214.094 -182.905 PRESSAVG: 984200 -8.76928 -13.9257 114.679 -13.9257 -58.1721 -111.897 114.679 -111.897 -21.0593 GPRESSAVG: 984200 -2.91687 -9.9947 109.24 -7.13823 -57.9625 -118.895 119.018 -110.402 -24.5991 ENERGY: 984200 2874.8236 12529.8660 6586.5751 238.8249 -120514.3034 1171.9322 0.0000 0.0000 31818.5435 -65293.7382 309.8442 -65070.9900 -65075.5713 310.4397 -266.4195 -226.8379 459932.9887 -29.3336 -28.4928 PRESSURE: 984250 -114.619 102.863 132.652 102.863 -169.65 -340.057 132.652 -340.057 151.822 GPRESSURE: 984250 -61.1171 102.275 191.54 143.336 -194.483 -236.125 237.472 -417.378 234.921 PRESSAVG: 984250 -32.7851 79.1773 128.506 79.1773 -41.903 -41.721 128.506 -41.721 -10.0039 GPRESSAVG: 984250 -31.9835 79.6419 136.729 72.0022 -52.4901 -43.5268 124.576 -42.2707 -0.478843 ENERGY: 984250 2818.9674 12447.6410 6578.2233 267.7016 -120713.3088 1342.4372 0.0000 0.0000 31878.7725 -65379.5657 310.4307 -65155.7481 -65162.7083 310.5753 -44.1493 -6.8930 460179.5977 -28.2307 -28.3175 PRESSURE: 984300 -227.661 -8.27308 20.871 -8.27308 -591.179 20.8966 20.871 20.8966 37.2906 GPRESSURE: 984300 -189.166 74.4495 -29.9111 -57.2767 -520.452 -36.7096 -65.4572 218.281 50.9811 PRESSAVG: 984300 -149.387 13.169 -6.03142 13.169 -167.19 -120.006 -6.03142 -120.006 0.979148 GPRESSAVG: 984300 -150.403 2.89839 -8.82212 17.881 -161.656 -122.891 -5.12129 -101.383 -4.99024 ENERGY: 984300 2844.7069 12530.7022 6530.1005 263.0440 -120667.2899 1242.4038 0.0000 0.0000 31863.8964 -65392.4361 310.2859 -65170.0562 -65172.0709 310.2249 -260.5165 -219.5455 459664.0720 -105.1995 -105.6831 PRESSURE: 984350 113.664 136.091 247.112 136.091 -132.423 52.6652 247.112 52.6652 586.432 GPRESSURE: 984350 123.47 95.4749 222.323 -2.51905 -49.9703 -6.90299 114.228 -106.708 606.021 PRESSAVG: 984350 -199.127 5.03117 111.345 5.03117 -39.4496 -36.6519 111.345 -36.6519 35.9955 GPRESSAVG: 984350 -197.08 15.8183 111.989 -1.5938 -42.1586 -29.8882 100.841 -48.7942 34.223 ENERGY: 984350 2894.3900 12437.4261 6536.8018 270.4621 -120713.0166 1319.0782 0.0000 0.0000 31863.4148 -65391.4437 310.2812 -65168.1034 -65175.0616 310.6947 189.2245 226.5066 458924.5105 -67.5269 -68.3385 LDB: TIME 6718.54 LOAD: AVG 2.65657 MAX 2.77838 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.81035 LDB: TIME 6718.54 LOAD: AVG 2.65657 MAX 2.70513 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.81035 PRESSURE: 984400 155.022 -153.283 -185.588 -153.283 -43.7679 251.404 -185.588 251.404 5.52743 GPRESSURE: 984400 136.075 -131.709 -216.111 -92.4484 6.38261 368.171 -96.6311 94.7359 62.6983 PRESSAVG: 984400 -2.11269 -10.8581 -91.7341 -10.8581 -220.874 -11.5454 -91.7341 -11.5454 -30.8427 GPRESSAVG: 984400 -7.02241 -13.2483 -89.304 -1.33336 -213.612 -14.9326 -91.3521 -11.6296 -32.4049 ENERGY: 984400 2890.6736 12503.9679 6559.8737 272.0722 -120861.8101 1386.8294 0.0000 0.0000 31889.5835 -65358.8098 310.5360 -65136.4132 -65139.9854 309.9590 38.9272 68.3854 459848.0021 -84.6099 -84.3465 PRESSURE: 984450 15.3068 -33.1484 63.8856 -33.1484 183.392 144.72 63.8856 144.72 -70.4429 GPRESSURE: 984450 50.8955 7.25677 159.174 -111.319 210.477 73.0339 227.22 118.168 -114.424 PRESSAVG: 984450 96.7463 -132.349 -49.4623 -132.349 -104.202 -13.3992 -49.4623 -13.3992 33.3389 GPRESSAVG: 984450 93.9604 -128.962 -58.8228 -137.406 -102.225 -16.6804 -38.765 -15.7753 34.1912 ENERGY: 984450 2866.9172 12450.3933 6617.9470 262.7393 -120676.1049 1310.0575 0.0000 0.0000 31848.2269 -65319.8236 310.1333 -65101.3936 -65089.6905 310.9559 42.7518 48.9831 460417.7270 8.6278 8.6422 PRESSURE: 984500 79.1862 -187.47 -269.154 -187.47 136.804 -51.1782 -269.154 -51.1782 -150.371 GPRESSURE: 984500 182.035 -196.162 -293.9 -202.241 121.305 -170.2 -156.864 39.9728 -181.318 PRESSAVG: 984500 43.2646 -121.282 -140.386 -121.282 -166.888 -8.80581 -140.386 -8.80581 -85.956 GPRESSAVG: 984500 43.3529 -123.131 -140.568 -120.984 -168.693 -9.80991 -132.135 -6.0892 -79.4318 TIMING: 984500 CPU: 6714.69, 0.0290327/step Wall: 6714.69, 0.0290327/step, 0.141131 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: 984500 2866.1895 12385.0991 6625.1565 275.8655 -120580.3569 1308.7589 0.0000 0.0000 31881.5695 -65237.7178 310.4580 -65012.6638 -65027.1284 310.3512 21.8730 40.6740 460487.8639 -69.8598 -68.2573 PRESSURE: 984550 -96.5242 152.084 54.6228 152.084 -269.1 -114.805 54.6228 -114.805 -69.6329 GPRESSURE: 984550 -67.4638 102.518 10.5946 105.416 -253.282 -50.1686 57.8878 -327.26 -16.9057 PRESSAVG: 984550 96.9955 -113.871 -44.9004 -113.871 -102.21 -96.0714 -44.9004 -96.0714 -32.3445 GPRESSAVG: 984550 95.881 -112.378 -44.9611 -98.853 -99.9724 -88.3139 -48.1472 -106.476 -39.1388 ENERGY: 984550 2922.8730 12433.8786 6627.1248 262.8485 -120678.2789 1317.0153 0.0000 0.0000 31896.8460 -65217.6927 310.6067 -64995.6481 -64997.5861 311.0742 -145.0857 -112.5505 460305.2710 -12.5197 -14.4101 PRESSURE: 984600 355.178 67.1383 2.37851 67.1383 424.216 -43.1364 2.37851 -43.1364 759.335 GPRESSURE: 984600 272.679 183.701 64.2841 95.559 443.968 -50.2429 104.019 -45.7442 841.62 PRESSAVG: 984600 20.0451 17.8098 20.722 17.8098 -113.427 -71.3307 20.722 -71.3307 50.8244 GPRESSAVG: 984600 14.0177 25.0848 27.0753 14.692 -112.428 -72.4323 24.6604 -65.8192 51.105 ENERGY: 984600 2815.7321 12536.9040 6605.9217 262.7457 -120820.2442 1562.7969 0.0000 0.0000 31803.1737 -65232.9700 309.6945 -65008.3587 -65020.8519 310.5681 512.9100 519.4224 459663.5246 -14.1858 -15.7683 PRESSURE: 984650 176.131 96.084 119.565 96.084 -46.845 71.3383 119.565 71.3383 61.8369 GPRESSURE: 984650 297.899 -16.0782 -2.41849 76.4316 -84.8164 -39.0078 14.9347 70.5236 56.4888 PRESSAVG: 984650 171.82 -13.8206 -124.248 -13.8206 58.5371 -140.574 -124.248 -140.574 -12.3151 GPRESSAVG: 984650 174.104 -19.7345 -122.291 -5.34609 66.4381 -143.946 -126.838 -126.209 -19.5158 ENERGY: 984650 2821.4763 12345.9079 6597.5160 249.9121 -120814.8987 1533.3457 0.0000 0.0000 31996.4977 -65270.2431 311.5771 -65049.6521 -65048.6648 310.5975 63.7075 89.8570 460253.1378 72.6806 73.6754 PRESSURE: 984700 226.303 -312.976 50.2146 -312.976 227.586 417.537 50.2146 417.537 62.1406 GPRESSURE: 984700 263.419 -310.937 66.7338 -289.455 309.79 326.531 -21.2627 466.838 27.5889 PRESSAVG: 984700 242.822 17.0763 -39.4221 17.0763 -110.04 94.8317 -39.4221 94.8317 -25.4444 GPRESSAVG: 984700 247.679 13.9489 -49.9231 11.0144 -121.652 98.2084 -34.9312 91.874 -15.3051 ENERGY: 984700 2862.7844 12502.4408 6616.1943 279.1259 -120919.2082 1360.8660 0.0000 0.0000 31932.2829 -65365.5139 310.9518 -65142.8820 -65147.4747 310.7895 172.0098 200.2657 459571.6148 35.7792 36.9073 PRESSURE: 984750 -194.13 63.5442 -49.0864 63.5442 161.455 104.674 -49.0864 104.674 51.2752 GPRESSURE: 984750 -187.076 18.5984 109.928 72.8812 213.003 79.8906 3.16914 55.0615 77.8029 PRESSAVG: 984750 30.6095 -34.1165 -95.5701 -34.1165 26.4413 44.1533 -95.5701 44.1533 94.4325 GPRESSAVG: 984750 28.0362 -29.5713 -100.604 -37.624 37.633 38.3205 -95.6271 45.6013 88.7 ENERGY: 984750 2863.9088 12365.8175 6549.7086 265.4042 -120672.2421 1247.3380 0.0000 0.0000 31997.7352 -65382.3299 311.5892 -65163.5853 -65159.0159 311.3198 6.2001 34.5768 459372.1152 50.4944 51.4564 PRESSURE: 984800 316.599 -38.9236 112.472 -38.9236 -39.8233 114.178 112.472 114.178 213.159 GPRESSURE: 984800 341.328 -19.687 272.883 -76.1319 -1.38106 190.975 -30.004 -135.341 175.914 PRESSAVG: 984800 72.6201 -4.99146 10.1235 -4.99146 -187.122 -104.621 10.1235 -104.621 44.9517 GPRESSAVG: 984800 71.6664 -16.2046 22.7109 -1.69839 -186.278 -98.6712 10.0077 -115.479 47.5881 ENERGY: 984800 2818.7716 12532.6627 6649.1866 230.5562 -120844.9175 1222.0880 0.0000 0.0000 32099.5335 -65292.1188 312.5805 -65069.4780 -65082.7101 311.0722 163.3117 171.9537 459246.2119 -23.1834 -22.3411 PRESSURE: 984850 -362.724 110.453 45.8542 110.453 -478.564 -112.409 45.8542 -112.409 2.85493 GPRESSURE: 984850 -263.191 239.318 50.0576 166.485 -419.93 -202.652 -1.70817 4.77903 -150.385 PRESSAVG: 984850 105.197 -49.3791 -46.3861 -49.3791 87.5187 -50.2358 -46.3861 -50.2358 60.6931 GPRESSAVG: 984850 112.357 -53.3778 -49.3623 -44.4531 87.7345 -62.4337 -47.5073 -38.2536 53.8293 ENERGY: 984850 2887.3877 12457.1502 6591.7245 276.1250 -120744.7377 1292.8197 0.0000 0.0000 31864.7778 -65374.7528 310.2944 -65156.2314 -65151.4359 311.5844 -279.4777 -277.8353 459985.6349 84.4696 84.6402 PRESSURE: 984900 -392.556 207.34 -130.4 207.34 -214.52 138.975 -130.4 138.975 -110.477 GPRESSURE: 984900 -356.722 188.53 -58.6774 168.625 -107.573 60.1907 -174.948 188.043 -173.545 PRESSAVG: 984900 -138.57 17.2883 -0.787696 17.2883 -252.028 126.804 -0.787696 126.804 -14.2952 GPRESSAVG: 984900 -144.572 10.9932 -3.95617 17.2214 -250.907 132.007 7.4061 126.91 -7.28353 ENERGY: 984900 2897.0488 12494.0983 6571.4615 245.1120 -120471.7279 1063.7932 0.0000 0.0000 31827.3085 -65372.9056 309.9296 -65151.2337 -65160.4845 310.5281 -239.1845 -212.6133 460568.5757 -134.9642 -134.2541 PRESSURE: 984950 -47.9462 -65.3716 -60.4133 -65.3716 -609.39 -186.412 -60.4133 -186.412 87.4423 GPRESSURE: 984950 -42.1882 -96.0457 -9.23342 -6.42804 -512.653 -302.744 -218.375 -216.268 47.2756 PRESSAVG: 984950 17.984 -129.64 -63.0503 -129.64 -246.234 -43.6741 -63.0503 -43.6741 -49.2972 GPRESSAVG: 984950 25.8771 -117.225 -59.7263 -134.151 -253.643 -36.5027 -70.5647 -56.6656 -51.8922 ENERGY: 984950 2854.3383 12424.2827 6644.7924 250.7096 -120475.6600 1259.7347 0.0000 0.0000 31782.0232 -65259.7792 309.4886 -65038.0240 -65045.6025 310.6244 -189.9647 -169.1886 460683.7138 -92.5158 -93.2193 WRITING COORDINATES TO DCD FILE AT STEP 985000 WRITING COORDINATES TO RESTART FILE AT STEP 985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 985000 109.803 -86.4614 306.778 -86.4614 44.3614 159.007 306.778 159.007 53.0521 GPRESSURE: 985000 4.6172 -37.7792 228.201 -66.9877 62.3684 55.6897 170.264 156.883 180.94 PRESSAVG: 985000 -40.8237 -55.9986 -23.6562 -55.9986 -282.834 -4.77411 -23.6562 -4.77411 -19.9428 GPRESSAVG: 985000 -43.5314 -44.8904 -33.4412 -46.1193 -281.674 -13.1251 -21.3701 -9.3164 -24.7893 TIMING: 985000 CPU: 6729.23, 0.0290778/step Wall: 6729.23, 0.0290778/step, 0.137312 hours remaining, 81868 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 985000 2879.8608 12399.1039 6603.4023 253.7273 -120585.7864 1224.5828 0.0000 0.0000 32024.4186 -65200.6906 311.8490 -64982.7297 -64971.1336 311.1970 69.0721 82.6419 460703.6939 -114.5334 -116.6649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 985000 PRESSURE: 985050 -179.587 163.137 -14.928 163.137 -339.068 54.2745 -14.928 54.2745 418.344 GPRESSURE: 985050 -172.706 213.718 -39.9562 248.784 -172.299 -23.3865 -66.4824 136.332 346.432 PRESSAVG: 985050 -130.985 101.29 -32.3002 101.29 -92.7975 -23.2017 -32.3002 -23.2017 -15.6721 GPRESSAVG: 985050 -134.584 94.7412 -34.8363 94.9742 -86.7658 -22.8167 -35.2314 -11.4416 -20.9779 ENERGY: 985050 2856.6942 12246.4935 6623.4823 261.0125 -120770.9902 1357.6871 0.0000 0.0000 32082.6846 -65342.9360 312.4164 -65124.2912 -65114.3813 310.8124 -33.4372 0.4757 461318.4858 -79.8181 -80.7758 PRESSURE: 985100 -439.222 -210.965 146.408 -210.965 -608.302 43.087 146.408 43.087 125.212 GPRESSURE: 985100 -353.022 -211.133 85.1835 -149.854 -627.033 1.23327 82.6867 80.8913 128.866 PRESSAVG: 985100 -39.9244 21.2271 13.7028 21.2271 -237.177 -21.1957 13.7028 -21.1957 -48.3792 GPRESSAVG: 985100 -42.7238 15.8064 6.22167 29.8838 -238.452 -24.4965 14.6245 -21.0764 -43.3681 ENERGY: 985100 2864.1518 12588.9851 6541.5180 280.4376 -120398.4161 1028.5482 0.0000 0.0000 31859.9491 -65234.8262 310.2474 -65014.1289 -65015.2920 310.1458 -307.4374 -283.7295 461234.5413 -108.4935 -108.1812 PRESSURE: 985150 -242.789 152.296 -91.1941 152.296 236.032 -263.486 -91.1941 -263.486 641.838 GPRESSURE: 985150 -170.346 134.507 -147.396 174.12 288.416 -232.856 -154.253 -148.338 635.624 PRESSAVG: 985150 -133.442 -96.1651 107.756 -96.1651 -303.676 -64.1492 107.756 -64.1492 -1.90151 GPRESSAVG: 985150 -130.048 -82.7678 101.665 -104.771 -299.473 -62.1117 108.729 -60.2801 -1.8868 ENERGY: 985150 2879.5373 12306.2176 6623.0614 253.8997 -120887.5306 1354.2488 0.0000 0.0000 32186.4141 -65284.1517 313.4265 -65063.2265 -65064.2384 310.4511 211.6936 251.2315 460730.0038 -146.3400 -143.8026 PRESSURE: 985200 248.599 -9.10342 290.927 -9.10342 -197.869 -2.41827 290.927 -2.41827 -347.193 GPRESSURE: 985200 229.888 -78.6551 317.27 -133.074 -147.984 11.7362 205.676 43.8023 -285.638 PRESSAVG: 985200 58.704 94.2174 29.5767 94.2174 112.865 -35.6595 29.5767 -35.6595 11.5488 GPRESSAVG: 985200 61.9676 90.5995 41.0042 86.6166 108.475 -35.433 37.4365 -36.1711 6.28033 ENERGY: 985200 2884.5220 12388.5152 6530.7566 258.4811 -120698.7555 1342.7492 0.0000 0.0000 32037.2292 -65256.5022 311.9737 -65039.5328 -65025.1483 310.8740 -98.8207 -67.9115 460358.1553 61.0391 58.9078 PRESSURE: 985250 296.487 -259.598 63.4944 -259.598 48.4682 63.6873 63.4944 63.6873 216.717 GPRESSURE: 985250 341.66 -170.176 157.528 -129.626 14.6268 130.971 5.71109 88.0473 322.546 PRESSAVG: 985250 28.2572 -1.27486 -62.5177 -1.27486 -98.0252 47.7175 -62.5177 47.7175 35.1181 GPRESSAVG: 985250 12.2262 -1.0596 -66.0942 16.34 -94.4794 40.2785 -76.4761 49.5364 42.0178 ENERGY: 985250 2810.6105 12480.9545 6652.9554 247.8541 -120416.1535 1110.0058 0.0000 0.0000 31913.0228 -65200.7504 310.7642 -64982.5037 -64972.6884 311.6186 187.2241 226.2776 460243.3646 -11.5499 -13.4118 PRESSURE: 985300 -283.502 120.039 -18.3285 120.039 -514.314 -61.5532 -18.3285 -61.5532 -159.444 GPRESSURE: 985300 -187.665 92.0538 104.201 95.3522 -476.971 45.8233 115.18 2.80455 -240.718 PRESSAVG: 985300 -43.7135 83.5725 38.8801 83.5725 -231.466 -47.2882 38.8801 -47.2882 7.25468 GPRESSAVG: 985300 -37.2028 78.4935 40.2619 84.6422 -226.381 -25.0139 49.1836 -54.4894 -2.77464 ENERGY: 985300 2910.9524 12502.5086 6575.3768 254.1456 -120733.7847 1284.9863 0.0000 0.0000 31844.2747 -65361.5404 310.0948 -65142.2908 -65137.8778 311.0229 -319.0867 -301.7847 459649.6186 -89.3083 -88.7861 PRESSURE: 985350 225.35 180.672 164.76 180.672 43.5418 -598.28 164.76 -598.28 -806.954 GPRESSURE: 985350 210.208 174.17 92.026 166.6 -5.99412 -528.504 -13.7472 -678.559 -647.513 PRESSAVG: 985350 51.8706 43.9566 -58.6652 43.9566 18.8625 -179.596 -58.6652 -179.596 -115.107 GPRESSAVG: 985350 50.9487 42.444 -51.1105 38.7383 11.0247 -184.291 -67.6015 -180.231 -106.829 ENERGY: 985350 2925.1890 12397.8101 6647.1938 258.6797 -120685.1393 1348.1838 0.0000 0.0000 31664.1471 -65443.9358 308.3407 -65226.8848 -65212.0331 310.2658 -179.3539 -147.7661 459239.2700 -14.7914 -14.9518 PRESSURE: 985400 -124.68 211.623 72.7326 211.623 -358.747 -20.0278 72.7326 -20.0278 0.0945248 GPRESSURE: 985400 -105.839 168.607 46.5386 197.055 -365.689 -93.9289 -15.1463 18.5429 50.7461 PRESSAVG: 985400 116.918 -14.6895 -50.0662 -14.6895 -91.8197 -132.143 -50.0662 -132.143 8.11271 GPRESSAVG: 985400 118.413 -15.6029 -62.9981 -22.3721 -96.9171 -141.006 -52.6715 -119.939 13.0573 ENERGY: 985400 2859.4681 12475.0084 6609.6989 242.3711 -120875.7173 1311.4522 0.0000 0.0000 31912.5846 -65465.1340 310.7600 -65239.0196 -65261.6185 309.9327 -161.1109 -140.2606 459872.3040 11.0702 11.5177 PRESSURE: 985450 155.262 -377.973 -142.495 -377.973 200.803 -116.263 -142.495 -116.263 -67.3613 GPRESSURE: 985450 34.8608 -302.036 -85.7953 -372.812 415.381 -193.27 -44.611 16.5142 -114.829 PRESSAVG: 985450 46.4564 -38.8032 10.8445 -38.8032 -27.7256 -138.153 10.8445 -138.153 85.9991 GPRESSAVG: 985450 37.7829 -38.6026 8.84033 -34.4674 -20.0663 -141.54 19.409 -140.616 78.5039 ENERGY: 985450 2858.3020 12339.2114 6597.8758 264.4592 -120924.7359 1547.8891 0.0000 0.0000 31786.9223 -65530.0762 309.5363 -65312.0457 -65303.3360 310.3092 96.2347 111.8043 460579.5205 34.9100 32.0735 PRESSURE: 985500 -179.504 73.1965 17.4062 73.1965 -190.127 -91.899 17.4062 -91.899 77.1995 GPRESSURE: 985500 -72.8182 50.3378 -1.63843 68.32 -235.235 -208.583 -117.804 66.854 113.549 PRESSAVG: 985500 18.6941 3.05572 -76.8849 3.05572 -137.222 -69.1354 -76.8849 -69.1354 -123.804 GPRESSAVG: 985500 14.0561 10.9218 -70.6877 1.22506 -132.639 -59.4155 -77.6899 -72.2542 -125.498 TIMING: 985500 CPU: 6743.71, 0.0289552/step Wall: 6743.71, 0.0289552/step, 0.132711 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: 985500 2806.9736 12318.0373 6524.8485 265.9328 -120884.5112 1455.1730 0.0000 0.0000 31854.2653 -65659.2808 310.1921 -65440.8475 -65434.7269 308.4705 -97.4772 -64.8348 460769.2375 -80.7775 -81.3602 PRESSURE: 985550 -146.84 36.5439 -150.183 36.5439 -23.2011 -18.1958 -150.183 -18.1958 -422.603 GPRESSURE: 985550 -155.086 -114.644 -56.929 209.38 -68.5173 -37.9938 -22.3226 19.0656 -325.102 PRESSAVG: 985550 21.669 -15.3906 39.6979 -15.3906 38.493 -54.5964 39.6979 -54.5964 -74.9074 GPRESSAVG: 985550 35.3656 -7.72527 46.4651 -15.2929 20.2432 -45.495 37.2674 -54.7468 -69.6733 ENERGY: 985550 2859.4669 12395.8319 6589.0963 265.0829 -120552.5938 1312.1562 0.0000 0.0000 31670.6047 -65460.3548 308.4036 -65235.6155 -65253.1769 309.3481 -197.5480 -182.9018 460408.0652 -4.9151 -4.6882 PRESSURE: 985600 -133.141 36.6672 162.011 36.6672 -355.771 36.1524 162.011 36.1524 331.298 GPRESSURE: 985600 -212.976 28.0601 260.355 -21.9391 -236.827 27.9896 42.5039 27.371 350.747 PRESSAVG: 985600 -84.5486 -4.96584 13.8629 -4.96584 -129.765 -55.2572 13.8629 -55.2572 -50.8724 GPRESSAVG: 985600 -92.5101 -13.2596 9.3296 -5.61669 -123.495 -59.9956 11.4466 -61.6378 -54.0473 ENERGY: 985600 2881.8717 12493.0573 6551.7986 250.0254 -120777.1024 1267.3503 0.0000 0.0000 31988.4100 -65344.5891 311.4983 -65123.7448 -65126.0495 309.7098 -52.5379 -33.0185 460413.4006 -88.3953 -90.0175 PRESSURE: 985650 -292.986 92.8805 -146.727 92.8805 62.0068 -77.9891 -146.727 -77.9891 620.869 GPRESSURE: 985650 -182.112 39.2538 -160.493 36.6208 104.887 -118.611 -43.529 -54.2248 557.717 PRESSAVG: 985650 -119.029 -75.6947 13.4167 -75.6947 -110.611 -5.75539 13.4167 -5.75539 84.5964 GPRESSAVG: 985650 -112.991 -73.3118 9.3961 -82.5667 -107.843 -16.8904 15.9972 -5.20794 82.9735 ENERGY: 985650 2779.8221 12521.5165 6571.3517 261.4888 -120671.8593 1368.4630 0.0000 0.0000 31771.6274 -65397.5898 309.3874 -65176.8743 -65173.6189 310.4303 129.9634 160.1639 460415.8965 -48.3479 -45.9533 PRESSURE: 985700 224.473 299.745 -58.0657 299.745 12.5575 -59.9313 -58.0657 -59.9313 -191.535 GPRESSURE: 985700 192.984 237.326 -42.9357 396.057 39.5705 -18.1733 -176.453 -174.653 -131.666 PRESSAVG: 985700 97.644 -66.8403 31.0051 -66.8403 -59.9166 -3.18776 31.0051 -3.18776 -14.7249 GPRESSAVG: 985700 106.946 -73.1529 29.4403 -51.5101 -67.4765 4.72961 42.0407 -6.70656 -9.12693 ENERGY: 985700 2895.5184 12443.9317 6574.1461 261.5774 -121018.6859 1584.3640 0.0000 0.0000 31871.5288 -65387.6195 310.3602 -65164.5684 -65173.0139 309.5252 15.1650 33.6296 459979.5702 7.6675 10.1143 PRESSURE: 985750 -60.7702 -180 80.5863 -180 -139.506 -170.788 80.5863 -170.788 -425.57 GPRESSURE: 985750 -13.4621 -97.3847 -14.9739 -280.567 -94.3585 -214.611 11.7069 -150.157 -383.957 PRESSAVG: 985750 15.7798 -57.5341 -46.6111 -57.5341 -56.8752 92.0163 -46.6111 92.0163 -20.7513 GPRESSAVG: 985750 11.6496 -39.4078 -47.1806 -72.9152 -50.8611 93.4225 -54.5257 94.3478 -23.6867 ENERGY: 985750 2878.0094 12575.5915 6540.1176 255.8445 -120654.5678 1272.4706 0.0000 0.0000 31778.6669 -65353.8672 309.4559 -65132.5532 -65135.1562 310.4070 -208.6154 -163.9257 460505.1243 -20.6156 -20.9661 PRESSURE: 985800 254.362 49.7816 -447.733 49.7816 277.487 -59.4523 -447.733 -59.4523 450.932 GPRESSURE: 985800 313.688 -182.986 -366.052 -11.9631 227.83 -89.5213 -420.224 -36.1188 462.214 PRESSAVG: 985800 83.7923 -38.8531 22.1215 -38.8531 -42.8881 48.9389 22.1215 48.9389 -2.00451 GPRESSAVG: 985800 77.6903 -53.5304 15.2641 -27.861 -48.1868 44.7483 36.8676 53.6741 6.52218 ENERGY: 985800 2852.5945 12616.3900 6567.1795 281.9199 -120628.7346 1330.6272 0.0000 0.0000 31723.6842 -65256.3392 308.9205 -65033.8227 -65039.0013 310.3578 327.5937 334.5772 460589.0651 12.9666 12.0085 PRESSURE: 985850 217.999 -266.567 -83.9197 -266.567 67.6773 -63.9635 -83.9197 -63.9635 151.922 GPRESSURE: 985850 288.144 -129.448 -172.711 -211.984 107.99 -74.9075 -133.468 -65.7377 68.7208 PRESSAVG: 985850 110.631 -43.347 -64.6471 -43.347 60.6695 85.2601 -64.6471 85.2601 -2.44675 GPRESSAVG: 985850 114.481 -40.1935 -49.7753 -47.7427 60.0058 94.4099 -86.6208 85.6656 -8.53682 ENERGY: 985850 2889.6383 12528.3842 6554.2606 268.7319 -120845.7044 1290.3251 0.0000 0.0000 32021.6224 -65292.7421 311.8218 -65068.9767 -65077.9922 310.8549 145.8659 154.9517 460424.7659 56.2844 55.3166 PRESSURE: 985900 -184.414 242.82 39.2669 242.82 67.7416 208.822 39.2669 208.822 -752.794 GPRESSURE: 985900 -291.726 245.622 37.196 159.284 170.398 161.622 -19.9136 279.349 -659.989 PRESSAVG: 985900 138.672 49.6683 -109.212 49.6683 -153.459 -52.4085 -109.212 -52.4085 38.1957 GPRESSAVG: 985900 144.318 62.0733 -120.982 41.2419 -165.676 -60.4365 -92.0855 -48.1073 41.7283 ENERGY: 985900 2864.8736 12526.5637 6542.3571 257.4245 -120542.8778 1112.0829 0.0000 0.0000 31977.3815 -65262.1946 311.3910 -65047.9337 -65019.1364 311.0554 -289.8219 -260.4390 460316.0475 7.8032 6.7902 PRESSURE: 985950 395.355 75.1983 210.089 75.1983 288.5 -142.97 210.089 -142.97 221.362 GPRESSURE: 985950 452.757 -63.2102 217.228 145.372 295.988 -324.803 272.085 -114.67 252.926 PRESSAVG: 985950 66.9884 44.1609 19.032 44.1609 -46.7419 0.083067 19.032 0.083067 28.8575 GPRESSAVG: 985950 55.7135 30.2192 22.6056 53.9161 -31.5976 5.00068 20.2661 5.09625 28.4504 ENERGY: 985950 2874.5611 12502.5072 6566.1699 257.7997 -120651.0397 1362.7308 0.0000 0.0000 31812.3685 -65274.9025 309.7841 -65053.8506 -65050.6187 309.9355 301.7393 333.8902 459540.6880 16.3680 17.5221 PRESSURE: 986000 -178.388 88.0914 -226.798 88.0914 107.289 218.131 -226.798 218.131 171.2 GPRESSURE: 986000 -70.6714 138.318 -97.966 27.0762 46.8654 132.03 -173.359 36.8263 156.456 PRESSAVG: 986000 78.6141 17.6007 -80.2064 17.6007 -104.511 8.88618 -80.2064 8.88618 -23.6873 GPRESSAVG: 986000 81.1499 22.7882 -87.7244 18.396 -113.748 9.857 -91.0764 -2.81032 -22.4841 TIMING: 986000 CPU: 6758.34, 0.0292751/step Wall: 6758.34, 0.0292751/step, 0.130111 hours remaining, 81833 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 986000 2838.7527 12550.0537 6597.3651 240.9214 -120756.1840 1341.2180 0.0000 0.0000 31723.7386 -65464.1344 308.9210 -65242.6872 -65237.3548 309.8319 33.3668 44.2168 459465.0063 -16.5279 -18.3607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 986000 WRITING COORDINATES TO DCD FILE AT STEP 986000 WRITING COORDINATES TO RESTART FILE AT STEP 986000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 986000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 986050 178.399 -88.3526 255.874 -88.3526 -53.3181 12.6628 255.874 12.6628 -102.121 GPRESSURE: 986050 203.651 -143.242 381.754 -196.109 40.6805 23.2772 217.465 133.927 -101.872 PRESSAVG: 986050 79.4919 -65.423 -8.91403 -65.423 25.2515 59.3021 -8.91403 59.3021 25.7179 GPRESSAVG: 986050 82.3448 -62.6647 -6.12692 -68.6167 27.6723 60.5619 -1.92246 65.3098 24.1873 ENERGY: 986050 2890.1221 12576.5702 6570.4453 266.0363 -120922.0731 1440.4588 0.0000 0.0000 31703.6081 -65474.8323 308.7250 -65251.1796 -65255.0552 309.8146 7.6534 47.4864 459203.5356 43.4871 44.7348 PRESSURE: 986100 23.2759 -4.78186 -249.601 -4.78186 83.965 -205.514 -249.601 -205.514 186.814 GPRESSURE: 986100 102.121 25.4849 -171.983 -49.9774 99.6752 -164.253 -273.96 -227.795 159.426 PRESSAVG: 986100 183.791 64.4636 -84.1241 64.4636 139.586 -74.313 -84.1241 -74.313 86.2612 GPRESSAVG: 986100 182.571 67.0417 -77.4446 69.9982 147.144 -76.73 -86.4737 -71.3328 83.776 ENERGY: 986100 2903.7503 12499.2629 6577.1598 245.5869 -121019.4853 1525.0687 0.0000 0.0000 31866.6565 -65402.0002 310.3127 -65185.6777 -65159.8232 310.2462 98.0183 120.4074 459709.2681 136.5458 137.8305 PRESSURE: 986150 -159.924 -65.0548 174.146 -65.0548 -192.418 117.09 174.146 117.09 -1310.02 GPRESSURE: 986150 -125.096 -227.162 126.877 -59.298 -294.16 28.7073 11.6236 150.704 -1193.04 PRESSAVG: 986150 30.6946 -103.567 53.7559 -103.567 9.05641 -19.0556 53.7559 -19.0556 -107.836 GPRESSAVG: 986150 35.0288 -100.428 44.9261 -112.418 5.81189 -16.2706 35.5793 -14.5522 -107.866 ENERGY: 986150 2902.4771 12561.1691 6582.2070 261.0665 -120481.3686 1114.5120 0.0000 0.0000 31703.6615 -65356.2754 308.7255 -65136.6692 -65125.7843 309.8116 -554.1219 -537.4313 460528.9903 -22.6949 -22.3417 PRESSURE: 986200 -225.639 218.057 -272.83 218.057 -565.892 275.735 -272.83 275.735 -246.514 GPRESSURE: 986200 -191.367 240.966 -389.008 169.312 -645.849 220.562 -176.903 232.014 -199.59 PRESSAVG: 986200 -50.3361 -99.1482 -45.1501 -99.1482 -162.569 105.259 -45.1501 105.259 -66.4865 GPRESSAVG: 986200 -49.8293 -99.9109 -39.1258 -95.3284 -169.167 103.934 -37.0313 101.472 -66.7284 ENERGY: 986200 2897.1465 12546.3753 6622.1997 272.8571 -120763.0296 1284.3836 0.0000 0.0000 31744.5847 -65395.4827 309.1240 -65175.0907 -65164.8859 310.0137 -346.0151 -345.6021 460001.8052 -93.1306 -95.2416 PRESSURE: 986250 188.079 -97.6474 96.897 -97.6474 -473.991 94.4411 96.897 94.4411 -153.875 GPRESSURE: 986250 170.614 -27.8829 -8.16981 -42.6965 -357.539 206.372 164.764 74.1777 -154.007 PRESSAVG: 986250 31.6526 34.5243 32.293 34.5243 -97.372 16.2426 32.293 16.2426 -7.8273 GPRESSAVG: 986250 26.332 30.2255 32.0226 33.2948 -88.5409 18.7966 29.245 18.2163 -12.7955 ENERGY: 986250 2931.1917 12471.5798 6543.5494 277.8803 -121085.6983 1310.7806 0.0000 0.0000 32193.7234 -65356.9931 313.4977 -65134.3788 -65132.9009 310.3064 -146.5958 -113.6441 459684.6321 -24.5155 -25.0015 PRESSURE: 986300 -107.116 122.865 -55.5404 122.865 -96.0002 254.237 -55.5404 254.237 -92.0591 GPRESSURE: 986300 -65.171 85.486 -139.896 125.712 -78.5622 114.629 -14.4883 106.685 -86.0395 PRESSAVG: 986300 109.286 -13.8172 -61.3824 -13.8172 2.46418 -8.39153 -61.3824 -8.39153 -41.4196 GPRESSAVG: 986300 107.91 -23.3612 -61.393 -4.51419 3.07936 -10.4262 -49.0041 -10.7922 -36.504 ENERGY: 986300 2956.4507 12564.4715 6531.2609 269.0156 -121004.5765 1373.8022 0.0000 0.0000 31879.9666 -65429.6091 310.4423 -65203.9596 -65214.1074 311.1149 -98.3916 -76.5909 459562.7294 23.4436 24.8283 PRESSURE: 986350 195.906 -237.778 280.378 -237.778 -99.6684 -34.1662 280.378 -34.1662 253.948 GPRESSURE: 986350 373.798 -268.665 338.976 -141.918 -164.214 -104.935 157.131 45.6253 196.48 PRESSAVG: 986350 50.897 -22.3978 43.8056 -22.3978 -222.132 -56.3199 43.8056 -56.3199 40.8313 GPRESSAVG: 986350 53.7108 -21.1995 41.9616 -17.4517 -223.46 -56.101 38.1379 -66.9931 34.2614 ENERGY: 986350 2901.3297 12397.3237 6511.6065 269.7229 -121008.7881 1288.1129 0.0000 0.0000 32185.1933 -65455.4992 313.4146 -65235.1123 -65223.8251 311.4033 116.7283 135.3547 459927.0642 -43.4680 -45.1627 PRESSURE: 986400 -117.197 224.102 250.825 224.102 -277.108 -215.482 250.825 -215.482 26.7109 GPRESSURE: 986400 -90.3646 154.612 302.404 111.719 -278.041 -178.401 240.993 -99.8778 53.0474 PRESSAVG: 986400 -115.285 99.4678 -77.3632 99.4678 -264.421 -11.1361 -77.3632 -11.1361 1.91256 GPRESSAVG: 986400 -111.247 114.189 -78.4947 82.8231 -268.201 -6.03409 -78.0028 -1.3153 9.85371 ENERGY: 986400 2917.0021 12375.3914 6575.6493 287.2681 -120862.4817 1320.1173 0.0000 0.0000 31933.5065 -65453.5471 310.9637 -65232.9945 -65224.9686 310.9658 -122.5313 -105.1194 460266.2954 -125.9310 -123.1981 PRESSURE: 986450 -45.0444 -24.8732 135.998 -24.8732 -183.78 -5.65261 135.998 -5.65261 294.689 GPRESSURE: 986450 7.72024 -156.452 121.693 171.924 -134.388 -26.5266 396.631 43.0689 211.227 PRESSAVG: 986450 -217.569 12.7941 -38.7504 12.7941 -189.405 -20.3614 -38.7504 -20.3614 -25.5746 GPRESSAVG: 986450 -214.342 -2.77545 -31.8242 21.9556 -185.406 -25.9376 -22.4426 -31.588 -37.5646 ENERGY: 986450 2961.7017 12630.9638 6570.8333 272.3357 -120774.3463 1351.6324 0.0000 0.0000 31563.9285 -65422.9509 307.3648 -65196.5270 -65212.6369 309.9030 21.9549 28.1866 460345.7475 -144.1827 -145.7707 PRESSURE: 986500 197.638 90.9095 -63.5589 90.9095 -178.141 -109.568 -63.5589 -109.568 -108.569 GPRESSURE: 986500 215.385 124.27 -2.07142 96.4652 -157.603 -24.9612 -42.1246 -127.982 -48.3341 PRESSAVG: 986500 45.9113 -52.8154 -122.441 -52.8154 -88.2579 -81.8593 -122.441 -81.8593 -54.9566 GPRESSAVG: 986500 48.1259 -45.9306 -123.276 -47.4386 -95.3207 -72.5468 -128.906 -80.5676 -52.4019 TIMING: 986500 CPU: 6772.83, 0.0289805/step Wall: 6772.83, 0.0289805/step, 0.124777 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: 986500 2872.1637 12394.1015 6531.2838 279.8949 -120552.2777 1231.0391 0.0000 0.0000 31859.9646 -65383.8301 310.2476 -65158.4649 -65169.0346 310.0797 -29.6908 3.1495 460373.3124 -32.4344 -33.1989 PRESSURE: 986550 -262.878 32.6169 159.883 32.6169 -6.20451 -266.028 159.883 -266.028 -202.727 GPRESSURE: 986550 -272.952 22.1557 210.411 -57.9061 -52.1434 -297.085 291.352 -272.939 -52.7331 PRESSAVG: 986550 -68.5347 -73.4593 -89.6424 -73.4593 30.761 -117.312 -89.6424 -117.312 -4.56677 GPRESSAVG: 986550 -72.5559 -69.5288 -89.8062 -82.2763 30.1901 -106.52 -86.1855 -117.479 0.588653 ENERGY: 986550 2901.2069 12364.4468 6535.4622 262.1166 -120843.6064 1383.9576 0.0000 0.0000 31953.8307 -65442.5856 311.1616 -65220.8385 -65216.0109 310.4246 -157.2698 -125.9428 459571.7617 -14.1135 -13.9257 PRESSURE: 986600 -260.187 73.0518 243.019 73.0518 -280.811 -249.597 243.019 -249.597 227.146 GPRESSURE: 986600 -229.962 -15.8203 404.761 122.165 -255.57 -194.514 181.421 -264.678 220.137 PRESSAVG: 986600 -128.465 -29.3609 27.3253 -29.3609 -250.105 6.89188 27.3253 6.89188 49.87 GPRESSAVG: 986600 -127.782 -33.9054 34.8083 -27.8201 -243.252 2.00001 18.6509 -1.52273 48.687 ENERGY: 986600 2866.4557 12479.7361 6531.0840 275.1730 -120835.4101 1315.9685 0.0000 0.0000 31860.7521 -65506.2407 310.2552 -65284.9666 -65283.9792 310.4790 -104.6174 -88.4652 459642.3594 -109.5666 -107.4490 PRESSURE: 986650 -261.39 92.1631 -52.1978 92.1631 13.0022 227.154 -52.1978 227.154 -244.489 GPRESSURE: 986650 -174.375 71.7649 7.41117 5.87489 146.342 148.286 -45.7392 72.8285 -352.306 PRESSAVG: 986650 -329.366 -115.539 11.9011 -115.539 -250.622 -18.4842 11.9011 -18.4842 -8.69982 GPRESSAVG: 986650 -328.831 -111.212 7.40974 -115.643 -249.455 -19.0877 13.0878 -20.7776 -10.0496 ENERGY: 986650 2879.9537 12545.1271 6556.3088 268.4763 -120580.7782 1119.5831 0.0000 0.0000 31711.7948 -65499.5343 308.8047 -65275.3141 -65288.8390 309.6138 -164.2922 -126.7795 460225.0158 -196.2296 -196.1119 PRESSURE: 986700 172.929 -58.1286 -33.6486 -58.1286 -564.934 -27.3975 -33.6486 -27.3975 -268.496 GPRESSURE: 986700 137.608 36.2172 -123.618 -15.1631 -592.709 -23.7042 29.8484 186.476 -156.943 PRESSAVG: 986700 -241.358 -45.8737 -5.42734 -45.8737 100.613 0.46757 -5.42734 0.46757 55.4656 GPRESSAVG: 986700 -238.603 -38.5952 -6.4936 -50.853 91.4984 -3.94911 3.43471 12.3492 54.3025 ENERGY: 986700 2922.4026 12514.9794 6531.1515 255.6299 -120685.9171 1203.9309 0.0000 0.0000 31782.7051 -65475.1178 309.4952 -65250.4957 -65263.2847 309.6130 -220.1673 -204.0145 460375.6576 -28.4263 -30.9340 PRESSURE: 986750 110.888 92.9193 -143.962 92.9193 56.8806 -360.223 -143.962 -360.223 801.249 GPRESSURE: 986750 178.772 -220.403 -153.175 193.182 34.3065 -242.2 -193.157 -478.743 787.939 PRESSAVG: 986750 -82.0791 -43.1273 27.8299 -43.1273 21.8148 -119.293 27.8299 -119.293 -15.7229 GPRESSAVG: 986750 -90.6389 -40.088 25.8995 -40.1349 24.6982 -102.256 14.4719 -124.854 -17.4271 ENERGY: 986750 2859.2564 12520.4804 6525.6942 263.1556 -121153.2509 1573.1174 0.0000 0.0000 31815.0779 -65596.4690 309.8105 -65376.6988 -65367.7682 309.9393 323.0059 333.6724 460170.3053 -25.3291 -27.7893 PRESSURE: 986800 -15.1139 -6.60214 -454.274 -6.60214 -234.446 103.292 -454.274 103.292 -314.04 GPRESSURE: 986800 12.8835 -110.689 -311.646 79.6143 -145.659 28.6532 -437.479 107.008 -353.573 PRESSAVG: 986800 9.3401 -20.1591 -150.087 -20.1591 -21.5599 -58.7184 -150.087 -58.7184 25.8137 GPRESSAVG: 986800 9.40512 -19.2641 -150.231 -26.4788 -13.8434 -80.2217 -141.274 -61.1241 11.0794 ENERGY: 986800 2840.2532 12396.4732 6533.9100 265.4442 -120884.6570 1293.4818 0.0000 0.0000 32115.6135 -65439.4812 312.7370 -65220.9368 -65211.6203 310.3445 -187.8667 -162.1163 459973.9479 4.5313 2.2137 PRESSURE: 986850 -203.841 61.4459 -43.463 61.4459 -412.651 -108.456 -43.463 -108.456 -28.6631 GPRESSURE: 986850 -265.188 218.166 -76.2379 109.99 -321.759 -65.1479 -53.079 -126.487 23.3251 PRESSAVG: 986850 -76.6004 -12.5599 59.1131 -12.5599 -138.643 -23.5701 59.1131 -23.5701 -31.4218 GPRESSAVG: 986850 -71.8378 0.31064 63.2289 -16.2208 -143.167 -16.0414 55.5273 -25.1612 -29.2907 ENERGY: 986850 2866.7144 12450.9721 6540.6223 246.6694 -120336.2247 1054.0664 0.0000 0.0000 31707.4661 -65469.7140 308.7626 -65246.5702 -65256.8802 309.9087 -215.0516 -187.8737 460033.1572 -82.2219 -81.4320 PRESSURE: 986900 428.483 75.6425 12.7202 75.6425 302.439 162.928 12.7202 162.928 -578.493 GPRESSURE: 986900 457.814 54.9534 78.3211 108.666 339.35 153.18 38.2842 124.499 -539.546 PRESSAVG: 986900 -90.2915 23.9672 -64.3104 23.9672 -363.539 -117.779 -64.3104 -117.779 -96.2656 GPRESSAVG: 986900 -90.9996 15.5654 -63.1495 35.6154 -364.572 -116.738 -65.5018 -129.515 -82.3683 ENERGY: 986900 2787.5792 12370.7555 6589.9012 260.1627 -120657.8134 1277.2802 0.0000 0.0000 31861.0145 -65511.1200 310.2578 -65294.2657 -65278.2537 310.1626 50.8098 85.8725 460426.1536 -183.3653 -179.3134 PRESSURE: 986950 -194.034 192.396 86.3248 192.396 -308.575 -28.6952 86.3248 -28.6952 38.4889 GPRESSURE: 986950 -110.411 198.306 92.3889 214.4 -214.125 -84.1078 -22.3815 19.6413 -95.3968 PRESSAVG: 986950 24.7218 34.2941 68.1909 34.2941 -135.542 29.8866 68.1909 29.8866 40.7032 GPRESSAVG: 986950 28.5005 44.9351 59.8352 28.2196 -131.265 27.7715 62.794 42.2014 29.733 ENERGY: 986950 2853.2361 12626.1702 6614.8188 290.3907 -121090.4130 1372.4978 0.0000 0.0000 31732.6640 -65600.6356 309.0079 -65379.1236 -65379.7489 310.3388 -154.7065 -139.9775 459853.7601 -23.3725 -24.3439 PRESSURE: 987000 -447.98 -16.5226 174.155 -16.5226 -62.9464 -148.669 174.155 -148.669 333.099 GPRESSURE: 987000 -468.889 -26.0039 141.72 -16.1042 -73.7384 -119.013 265.935 -110.612 419.422 PRESSAVG: 987000 -145.384 30.906 -20.8388 30.906 -193.514 -40.0955 -20.8388 -40.0955 17.7379 GPRESSAVG: 987000 -145.971 27.2451 -15.0035 28.8964 -202.035 -47.2456 -20.555 -29.1457 24.0615 TIMING: 987000 CPU: 6787.18, 0.028696/step Wall: 6787.18, 0.028696/step, 0.119567 hours remaining, 81821 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 987000 2825.7918 12555.5814 6545.7379 240.2657 -120919.3814 1221.3535 0.0000 0.0000 31960.9764 -65569.6746 311.2312 -65348.0151 -65350.0232 309.7759 -59.2761 -41.0685 459708.8964 -107.0534 -107.9814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 987000 WRITING COORDINATES TO DCD FILE AT STEP 987000 WRITING COORDINATES TO RESTART FILE AT STEP 987000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 987000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 987050 -120.962 56.2469 207.473 56.2469 -106.104 -48.7064 207.473 -48.7064 20.8463 GPRESSURE: 987050 -158.574 223.574 167.058 45.0445 -88.3034 -70.6173 254.168 -43.694 138.181 PRESSAVG: 987050 -165.511 -21.7986 2.81774 -21.7986 -144.956 42.6098 2.81774 42.6098 -69.929 GPRESSAVG: 987050 -170.403 -19.3395 2.19479 -23.4576 -146.825 51.0601 9.97124 38.5601 -61.322 ENERGY: 987050 2857.3679 12370.7283 6643.8004 265.2916 -121086.2785 1474.7313 0.0000 0.0000 31869.9430 -65604.4160 310.3447 -65385.2970 -65377.2233 309.7956 -68.7399 -36.2322 460085.2123 -126.7986 -126.1834 PRESSURE: 987100 -186.678 15.3359 -185.826 15.3359 -188.181 32.7104 -185.826 32.7104 231.352 GPRESSURE: 987100 -75.3698 16.6763 -164.208 -51.8519 -72.6233 86.817 -91.4484 153.562 70.2161 PRESSAVG: 987100 -16.3425 -41.8708 1.55697 -41.8708 -63.9068 -4.62027 1.55697 -4.62027 61.2924 GPRESSAVG: 987100 -17.8589 -47.2647 3.55672 -39.6498 -58.1199 8.24412 7.08016 -4.45693 55.5761 ENERGY: 987100 2900.7484 12390.7918 6597.0955 256.4554 -120979.0399 1388.6918 0.0000 0.0000 31794.0949 -65651.1621 309.6061 -65428.0207 -65437.9973 309.6397 -47.8356 -25.9257 460773.7381 -6.3190 -6.8009 PRESSURE: 987150 -69.6843 98.9158 350.705 98.9158 248.415 53.9161 350.705 53.9161 214.933 GPRESSURE: 987150 -65.8423 150.16 349.291 90.0503 297.511 -122.689 280.161 67.4777 238.193 PRESSAVG: 987150 -101.889 54.6205 30.7538 54.6205 -154.186 87.3037 30.7538 87.3037 -49.5206 GPRESSAVG: 987150 -96.4064 53.8989 21.8579 49.6632 -153.014 80.0224 39.58 103.067 -47.9601 ENERGY: 987150 2821.2856 12494.9133 6545.4850 261.7455 -120957.8043 1348.4660 0.0000 0.0000 31729.1827 -65756.7261 308.9740 -65533.9098 -65537.8711 309.2430 131.2211 156.6207 460341.9317 -101.8651 -99.1269 PRESSURE: 987200 -265.467 -160.421 3.1347 -160.421 -157.748 -136.419 3.1347 -136.419 266.556 GPRESSURE: 987200 -147.048 -85.8055 25.7823 -74.8756 -164.263 -74.0132 180.641 -153.34 269.276 PRESSAVG: 987200 -14.2965 -38.6242 -42.5574 -38.6242 -153.918 -122.921 -42.5574 -122.921 52.993 GPRESSAVG: 987200 -7.61458 -16.2904 -44.4659 -33.7838 -151.399 -107.599 -39.9885 -138.773 53.4573 ENERGY: 987200 2870.1741 12304.7245 6625.1915 272.1219 -121193.5977 1552.0862 0.0000 0.0000 31937.4179 -65631.8816 311.0018 -65412.7173 -65405.3606 309.1626 -52.2197 -14.0118 460244.1268 -38.4072 -35.1854 PRESSURE: 987250 404.91 -201.907 -16.7429 -201.907 207.779 -35.6729 -16.7429 -35.6729 307.839 GPRESSURE: 987250 416.463 -161.914 15.1201 -333.714 238.108 -24.9213 -159.928 -95.0189 312.049 PRESSAVG: 987250 36.5436 9.78998 15.6684 9.78998 -237.349 -115.462 15.6684 -115.462 -78.1576 GPRESSAVG: 987250 33.5787 0.271866 20.618 16.5574 -235.442 -134.063 8.78065 -112.203 -75.7899 ENERGY: 987250 2844.8810 12417.6140 6566.2589 256.0124 -121181.0218 1511.8002 0.0000 0.0000 31947.6689 -65636.7864 311.1016 -65415.7307 -65411.5637 309.9736 306.8426 322.2065 460407.9307 -92.9875 -92.5510 PRESSURE: 987300 61.5254 -146.656 -126.266 -146.656 -395.098 -35.5049 -126.266 -35.5049 -344.637 GPRESSURE: 987300 100.22 -73.8588 -203.815 -170.942 -384.47 72.4882 -177.278 -139.172 -289.358 PRESSAVG: 987300 68.3652 3.045 -108.14 3.045 -115.799 3.05416 -108.14 3.05416 -28.9471 GPRESSAVG: 987300 68.3411 5.81419 -94.9615 -18.4706 -110.913 7.65295 -119.959 8.25659 -30.1999 ENERGY: 987300 2848.4950 12461.0906 6593.0220 262.8005 -121140.0777 1442.4741 0.0000 0.0000 31814.9452 -65717.2504 309.8092 -65494.8567 -65495.8820 310.0834 -226.0697 -191.2027 460412.4252 -25.4604 -24.2573 PRESSURE: 987350 474.914 54.5285 -143.855 54.5285 -104.421 317.394 -143.855 317.394 281.606 GPRESSURE: 987350 516.968 178.806 -133.448 264.856 -89.395 367.561 -69.0785 260.724 244.914 PRESSAVG: 987350 94.7124 2.63237 32.3512 2.63237 -243.512 63.1228 32.3512 63.1228 -4.38404 GPRESSAVG: 987350 99.0762 5.2244 31.2152 17.1012 -241.295 64.1169 46.1775 52.6963 -10.4979 ENERGY: 987350 2859.7000 12447.8604 6475.7387 273.5745 -121487.7654 1682.0596 0.0000 0.0000 31931.1499 -65817.6823 310.9408 -65598.9502 -65587.2346 310.1570 217.3664 224.1622 459826.1910 -51.0613 -50.9057 PRESSURE: 987400 -199.284 242.261 -166.456 242.261 -743.243 -49.3325 -166.456 -49.3325 34.0701 GPRESSURE: 987400 -300.044 82.6931 -149.45 206.303 -697.76 -160.711 -197 -15.7976 89.1917 PRESSAVG: 987400 -22.5181 104.428 81.231 104.428 -110.718 -15.8636 81.231 -15.8636 53.7938 GPRESSAVG: 987400 -24.6017 102.473 72.2255 110.477 -112.827 -24.3805 73.8737 -2.38909 59.3018 ENERGY: 987400 2945.1073 12463.2507 6523.8476 248.8642 -121364.7604 1571.3162 0.0000 0.0000 31787.9632 -65824.4112 309.5464 -65600.6599 -65610.6350 310.1546 -302.8189 -302.8709 460263.7042 -26.4807 -26.0424 PRESSURE: 987450 -248.841 50.5298 162.027 50.5298 -347.116 -69.2226 162.027 -69.2226 -243.156 GPRESSURE: 987450 -32.2113 79.271 180.336 22.4921 -393.146 -99.3211 179.059 -161.81 -353.436 PRESSAVG: 987450 135.649 2.31131 -71.5783 2.31131 -194.633 -148.671 -71.5783 -148.671 -96.9968 GPRESSAVG: 987450 145.868 -13.054 -72.2136 -5.11852 -198.238 -141.987 -72.3847 -166.797 -102.289 ENERGY: 987450 2891.0807 12434.2211 6632.1408 261.9508 -121212.1938 1350.0325 0.0000 0.0000 31917.7427 -65725.0252 310.8102 -65504.1012 -65506.2019 309.7177 -279.7044 -259.5979 460152.6960 -51.9937 -51.5532 PRESSURE: 987500 -287.22 -113.959 -285.394 -113.959 173.827 125.374 -285.394 125.374 -450.274 GPRESSURE: 987500 -210.863 -65.6013 -251.549 -120.173 175.808 63.259 -267.282 73.2263 -446.764 PRESSAVG: 987500 -99.9836 -136.592 18.1049 -136.592 -291.915 -64.276 18.1049 -64.276 -71.2635 GPRESSAVG: 987500 -101.564 -123.616 -0.549048 -125.444 -289.088 -59.9255 22.8061 -61.0887 -71.4182 TIMING: 987500 CPU: 6801.57, 0.0287701/step Wall: 6801.57, 0.0287701/step, 0.11588 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: 987500 2941.0497 12523.7346 6573.2391 275.5485 -120987.4747 1344.7191 0.0000 0.0000 31560.3847 -65768.7988 307.3303 -65545.4885 -65559.3266 309.8203 -187.8893 -160.6062 459958.1636 -154.3874 -154.0233 PRESSURE: 987550 -583.409 70.7428 178.809 70.7428 -1.19916 143.362 178.809 143.362 -143.495 GPRESSURE: 987550 -523.943 32.8306 208.037 28.1068 -25.3665 124.77 239.408 77.7391 -148.675 PRESSAVG: 987550 -134.397 6.70003 32.8502 6.70003 29.0495 -87.6715 32.8502 -87.6715 32.6856 GPRESSAVG: 987550 -139.607 1.79045 35.5737 8.09328 28.4998 -84.2386 42.2589 -86.4252 40.7532 ENERGY: 987550 2839.3559 12498.6457 6641.7466 269.1558 -121048.4692 1180.1035 0.0000 0.0000 31839.5408 -65779.9209 310.0487 -65562.7766 -65554.4338 309.2270 -242.7009 -232.6615 459965.0950 -24.2205 -23.4515 PRESSURE: 987600 -296.516 35.3633 -37.5368 35.3633 155.197 40.4565 -37.5368 40.4565 -31.4702 GPRESSURE: 987600 -273.349 70.4186 29.9498 12.8379 193.238 25.6149 26.3902 70.7672 27.0732 PRESSAVG: 987600 6.87429 46.4232 79.0538 46.4232 -198.051 108.878 79.0538 108.878 -39.5946 GPRESSAVG: 987600 7.0181 45.1172 90.8275 53.2282 -198.767 99.3475 73.6402 109.492 -39.3708 ENERGY: 987600 2838.2332 12323.1741 6620.9960 262.9124 -121167.1861 1471.0050 0.0000 0.0000 31964.2005 -65686.6648 311.2626 -65468.9927 -65463.7291 309.2014 -57.5963 -17.6794 459531.3877 -76.9237 -77.0399 PRESSURE: 987650 -206.324 350.677 301.838 350.677 108.867 -268.243 301.838 -268.243 -150.533 GPRESSURE: 987650 -84.2358 341.502 289.36 266.765 99.5037 -191.769 284.697 -295.513 -174.55 PRESSAVG: 987650 -221.682 -3.62202 41.3318 -3.62202 -99.2586 83.4186 41.3318 83.4186 12.2794 GPRESSAVG: 987650 -216.326 14.5648 39.9219 -6.72565 -92.8061 84.3817 37.497 88.4557 3.60167 ENERGY: 987650 2813.6318 12345.2416 6585.7073 260.6480 -121137.4244 1379.6556 0.0000 0.0000 31965.8744 -65786.6657 311.2789 -65564.1677 -65575.4816 309.6664 -82.6635 -53.0942 459483.5109 -102.8870 -101.8435 PRESSURE: 987700 -266.199 212.681 -90.9518 212.681 -304.404 -49.01 -90.9518 -49.01 -330.237 GPRESSURE: 987700 -248.503 213.452 -211.16 210.934 -278.696 -195.845 -67.889 7.87627 -331.83 PRESSAVG: 987700 17.1701 39.3119 137.971 39.3119 -108.621 -32.2735 137.971 -32.2735 2.24474 GPRESSAVG: 987700 12.863 32.0299 126.126 49.399 -109.697 -42.2932 137.28 -39.2602 12.3625 ENERGY: 987700 2892.5863 12458.6136 6594.1889 272.3819 -121026.0054 1221.3179 0.0000 0.0000 31838.4308 -65748.4861 310.0379 -65528.2863 -65529.0904 309.2520 -300.2798 -286.3432 459537.1965 -29.7354 -28.1571 PRESSURE: 987750 185.662 32.0014 -2.48413 32.0014 300.693 -332.315 -2.48413 -332.315 45.1863 GPRESSURE: 987750 223.714 -28.5985 -4.78477 60.2639 277.556 -293.163 -20.2788 -321.863 89.4809 PRESSAVG: 987750 -84.775 12.4331 11.555 12.4331 -119.35 -107.334 11.555 -107.334 -109.708 GPRESSAVG: 987750 -79.7 17.1733 18.8891 4.41569 -117.491 -103.73 11.9728 -103.277 -116.361 ENERGY: 987750 2864.5761 12328.2519 6549.1957 280.8629 -121084.6229 1544.3559 0.0000 0.0000 31626.3341 -65891.0462 307.9725 -65672.0875 -65665.6982 308.3018 177.1803 196.9169 458962.5570 -104.6108 -104.5173 PRESSURE: 987800 -118.732 -74.4016 15.3786 -74.4016 -267.402 -96.253 15.3786 -96.253 -167.396 GPRESSURE: 987800 -72.0203 -124.37 -9.54423 15.3551 -324.624 -60.5139 130.945 -136.337 -111.939 PRESSAVG: 987800 -189.489 73.336 -25.8229 73.336 -273.426 -151.279 -25.8229 -151.279 84.8478 GPRESSAVG: 987800 -190.008 69.9708 -40.2744 79.7691 -278.13 -144.438 -19.6747 -158.798 83.5667 ENERGY: 987800 2896.6591 12404.5973 6511.2536 260.3961 -120948.5520 1261.0122 0.0000 0.0000 31513.7581 -66100.8757 306.8763 -65877.6478 -65886.3871 307.7286 -184.5099 -169.5278 459376.4828 -126.0224 -128.1905 PRESSURE: 987850 110.567 273.309 -8.91681 273.309 -186.41 -27.0053 -8.91681 -27.0053 10.7352 GPRESSURE: 987850 46.7571 402.255 -31.2625 233.462 -160.864 -95.2233 6.38443 -136.465 137.395 PRESSAVG: 987850 -82.6705 83.2229 -14.0479 83.2229 17.2879 -28.1026 -14.0479 -28.1026 -0.381615 GPRESSAVG: 987850 -92.2552 86.1077 -3.34041 82.1176 17.0433 -38.4499 -23.6335 -32.6846 -0.0391279 ENERGY: 987850 2829.2494 12366.1543 6574.0708 263.7901 -121332.4344 1455.3812 0.0000 0.0000 31736.1956 -66107.5931 309.0423 -65892.7702 -65873.0611 307.2027 -21.7025 7.7626 458694.8863 -21.9214 -25.0837 PRESSURE: 987900 -163.33 -118.974 -259.83 -118.974 409.991 -59.7635 -259.83 -59.7635 436.404 GPRESSURE: 987900 -123.047 -106.167 -195.347 -170.644 392.392 82.572 -321.662 57.0961 474.761 PRESSAVG: 987900 61.0193 -76.7313 -13.1161 -76.7313 -69.4846 -47.9461 -13.1161 -47.9461 81.1773 GPRESSAVG: 987900 59.813 -72.5485 -18.2159 -81.1055 -67.035 -41.6611 -18.7442 -41.6862 79.7311 ENERGY: 987900 2869.8624 12428.8964 6531.0685 249.8250 -121213.7237 1511.4503 0.0000 0.0000 31611.1346 -66011.4866 307.8245 -65789.4687 -65796.3460 307.9859 227.6883 248.0353 458488.2467 24.2373 24.1697 PRESSURE: 987950 43.3945 -233.281 -63.6155 -233.281 -389.933 -209.017 -63.6155 -209.017 -192.034 GPRESSURE: 987950 -51.7513 -189.961 -99.0812 -266.495 -260.892 -186.449 135.189 -63.3157 -150.342 PRESSAVG: 987950 -46.7648 -58.6204 -79.699 -58.6204 -105.798 -48.2373 -79.699 -48.2373 -83.0761 GPRESSAVG: 987950 -52.7515 -59.5253 -81.4827 -61.8106 -108.289 -38.3867 -68.2023 -52.4733 -80.9669 ENERGY: 987950 2893.4497 12364.3541 6491.8908 255.5965 -120794.1294 1130.4740 0.0000 0.0000 31568.3444 -66090.0201 307.4078 -65868.9195 -65868.6832 307.8217 -179.5243 -154.3282 458868.1924 -78.5462 -80.6692 PRESSURE: 988000 -178.161 -25.4347 262.343 -25.4347 -444.104 -162.743 262.343 -162.743 364.15 GPRESSURE: 988000 -65.9343 -66.1223 223.296 -5.15329 -403.175 -246.89 152.992 -98.7428 246.809 PRESSAVG: 988000 -21.7281 -52.5108 -16.3588 -52.5108 -212.981 -63.083 -16.3588 -63.083 -66.0704 GPRESSAVG: 988000 -22.008 -53.7081 -13.7171 -45.5956 -205.734 -80.85 -24.4484 -53.2119 -77.3173 TIMING: 988000 CPU: 6815.98, 0.0288349/step Wall: 6815.98, 0.0288349/step, 0.112136 hours remaining, 81845 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 988000 2862.6387 12423.5578 6513.8384 250.5004 -121200.1338 1458.0126 0.0000 0.0000 31736.4500 -65955.1360 309.0448 -65737.7379 -65724.5209 307.9414 -86.0382 -74.1003 458330.0764 -100.2599 -101.6864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 988000 WRITING COORDINATES TO DCD FILE AT STEP 988000 WRITING COORDINATES TO RESTART FILE AT STEP 988000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 988000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 988050 44.3257 -153.755 218.437 -153.755 -13.0609 199.262 218.437 199.262 -424.665 GPRESSURE: 988050 98.1156 9.36497 177.839 -170.009 -2.52336 264.44 157.702 38.7993 -424.697 PRESSAVG: 988050 124.6 -52.7102 -32.1543 -52.7102 -81.9507 -37.4502 -32.1543 -37.4502 -71.7959 GPRESSAVG: 988050 117.717 -42.3956 -39.2915 -60.4321 -87.3808 -30.6477 -27.7431 -44.9169 -65.0912 ENERGY: 988050 2934.9557 12440.4678 6558.8326 278.0236 -121008.1323 1293.6933 0.0000 0.0000 31500.8930 -66001.2663 306.7510 -65778.4080 -65783.1998 308.3260 -131.1333 -109.7015 458995.7000 -9.7157 -11.5850 PRESSURE: 988100 -430.532 241.415 -106.951 241.415 -431.071 324.861 -106.951 324.861 -269.491 GPRESSURE: 988100 -396.331 123.773 -120.338 228.57 -396.337 261.74 58.7548 312.254 -243.202 PRESSAVG: 988100 -84.783 30.407 41.4057 30.407 -251.875 40.2434 41.4057 40.2434 28.2406 GPRESSAVG: 988100 -87.3736 18.7994 47.2536 42.939 -254.656 26.0377 39.8544 52.7026 31.141 ENERGY: 988100 2911.1941 12446.5609 6548.3406 241.6904 -120972.3238 1306.8011 0.0000 0.0000 31533.8187 -65983.9179 307.0716 -65764.8636 -65756.7987 307.4863 -377.0315 -345.2902 459334.6300 -102.8060 -103.6294 PRESSURE: 988150 -49.3222 115.203 48.6427 115.203 -29.6564 134.5 48.6427 134.5 -372.699 GPRESSURE: 988150 -35.7255 66.1185 56.5789 -5.87245 44.3384 106.283 62.8997 14.2279 -357.847 PRESSAVG: 988150 -183.894 -8.65866 -56.3275 -8.65866 -226.77 24.2582 -56.3275 24.2582 -133.55 GPRESSAVG: 988150 -183.028 6.7475 -54.5461 -7.1768 -226.576 15.4774 -61.9084 22.1422 -139.954 ENERGY: 988150 2873.7810 12415.8665 6548.5287 259.4490 -120734.4725 1204.7528 0.0000 0.0000 31604.9891 -65827.1056 307.7647 -65606.1078 -65605.3813 308.3177 -150.5594 -116.4115 459220.7258 -181.4045 -183.1863 PRESSURE: 988200 109.941 -45.8736 281.01 -45.8736 -637.704 -281.557 281.01 -281.557 -568.276 GPRESSURE: 988200 35.8607 -37.6957 123.415 -121.259 -559.161 -310.855 247.215 -157.872 -430.951 PRESSAVG: 988200 -83.5946 -52.4481 55.4029 -52.4481 -238.585 -53.2429 55.4029 -53.2429 -77.762 GPRESSAVG: 988200 -77.2914 -60.8956 62.7501 -54.2945 -244.008 -40.9745 62.5665 -58.4482 -77.0866 ENERGY: 988200 2903.7080 12511.9095 6556.4463 280.0811 -121172.6847 1321.1770 0.0000 0.0000 31802.2477 -65797.1150 309.6855 -65578.8486 -65565.8973 308.4505 -365.3462 -318.0838 459139.0652 -133.3139 -132.7953 PRESSURE: 988250 40.0468 -76.5571 33.6886 -76.5571 -408.12 -149.468 33.6886 -149.468 -66.8321 GPRESSURE: 988250 -30.781 6.01663 136.188 -26.2708 -304.423 -93.9579 -84.9097 -227.746 -32.2343 PRESSAVG: 988250 124.437 51.8847 1.91958 51.8847 -230.012 -120.219 1.91958 -120.219 9.34756 GPRESSAVG: 988250 108.967 40.0541 -5.56005 59.1153 -220.997 -132.63 6.7673 -109.083 7.07383 ENERGY: 988250 2913.8945 12544.2282 6537.7108 268.3703 -121169.2977 1391.5658 0.0000 0.0000 31645.4621 -65868.0661 308.1588 -65647.2990 -65643.6212 309.4611 -144.9684 -122.4794 459477.5487 -32.0757 -34.9853 PRESSURE: 988300 -166.696 21.6156 60.819 21.6156 244.586 -133.13 60.819 -133.13 160.47 GPRESSURE: 988300 -104.526 40.706 143.932 105.686 240.899 -132.039 86.5284 -108.721 186.601 PRESSAVG: 988300 95.6712 123.123 38.314 123.123 -111.189 62.5287 38.314 62.5287 -58.9235 GPRESSAVG: 988300 97.7264 135.777 47.1731 114.312 -117.391 76.075 38.3444 55.7613 -50.3262 ENERGY: 988300 2845.0974 12340.2058 6554.1018 268.0912 -121135.2525 1463.2759 0.0000 0.0000 31892.4149 -65772.0654 310.5636 -65553.8788 -65541.9116 309.5724 79.4533 107.6576 459112.1576 -24.8139 -23.3304 PRESSURE: 988350 179.435 -56.6343 68.1423 -56.6343 19.7305 89.5012 68.1423 89.5012 130.444 GPRESSURE: 988350 250.008 38.5806 172.285 -148.538 -77.3926 81.7349 -21.6168 10.5204 216.062 PRESSAVG: 988350 -0.0168478 138.569 98.6872 138.569 39.2845 -4.26699 98.6872 -4.26699 74.7908 GPRESSAVG: 988350 15.6079 137.106 98.3169 142.389 22.6485 -9.46985 85.8448 -4.85682 72.3358 ENERGY: 988350 2901.9548 12474.6503 6515.6007 252.2850 -121186.8717 1508.9062 0.0000 0.0000 31786.4348 -65747.0399 309.5315 -65526.1438 -65525.5852 309.6385 109.8698 129.5592 458917.8008 38.0195 36.8641 LDB: TIME 6834.32 LOAD: AVG 2.65724 MAX 2.83755 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.80819 LDB: TIME 6834.33 LOAD: AVG 2.65724 MAX 2.70644 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.80819 PRESSURE: 988400 263.685 -54.6658 -312.298 -54.6658 -103.373 62.0799 -312.298 62.0799 532.627 GPRESSURE: 988400 194.868 -160.332 -225.951 -46.7383 -83.992 136.267 -200.464 134.054 578.194 PRESSAVG: 988400 208.634 -19.8746 -20.5205 -19.8746 -146.52 -76.3988 -20.5205 -76.3988 23.0968 GPRESSAVG: 988400 205.334 -19.3859 -14.3262 -26.662 -152.367 -68.196 -23.64 -56.7843 25.8455 ENERGY: 988400 2865.9207 12582.9924 6504.0378 266.0249 -121412.1076 1574.0737 0.0000 0.0000 31893.5659 -65725.4922 310.5748 -65508.2485 -65494.6624 309.6047 230.9794 229.6900 458057.9888 28.4033 26.2710 PRESSURE: 988450 -82.7794 -303.566 -84.9031 -303.566 335.446 -200.967 -84.9031 -200.967 -245.975 GPRESSURE: 988450 -67.3776 -328.626 -49.1508 -285.402 336.118 -267.907 -132.378 -284.785 -210.005 PRESSAVG: 988450 -103.248 -96.3688 -78.3147 -96.3688 -43.9642 -78.0238 -78.3147 -78.0238 -68.5359 GPRESSAVG: 988450 -106.716 -95.2037 -91.3509 -86.8846 -35.4625 -85.4946 -62.8755 -85.6444 -73.262 ENERGY: 988450 2868.4521 12518.7377 6536.3917 260.5052 -121050.3052 1294.2100 0.0000 0.0000 31873.8200 -65698.1885 310.3825 -65477.2137 -65477.6865 310.1884 2.2306 19.5785 458113.5797 -71.9159 -71.8136 PRESSURE: 988500 254.766 -8.90316 -97.6504 -8.90316 259.173 -140.474 -97.6504 -140.474 -63.1143 GPRESSURE: 988500 188.017 103.456 24.9027 1.03651 290.335 -249.022 -101.029 -193.015 28.0093 PRESSAVG: 988500 140.101 103.214 -114.487 103.214 111.386 -116.432 -114.487 -116.432 88.5969 GPRESSAVG: 988500 138.961 108.283 -108.315 96.3918 108.457 -108.993 -120.511 -137.437 89.9659 TIMING: 988500 CPU: 6830.48, 0.028991/step Wall: 6830.48, 0.028991/step, 0.108716 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: 988500 2870.2361 12412.5553 6536.1670 249.4433 -120932.2763 1311.5032 0.0000 0.0000 31903.8393 -65648.5320 310.6748 -65422.4435 -65439.4216 309.6451 150.2750 168.7872 457883.8163 113.3611 112.4613 PRESSURE: 988550 -37.4487 -52.3726 -153.184 -52.3726 -133.512 69.2608 -153.184 69.2608 -227.991 GPRESSURE: 988550 -105.172 -35.6724 -259.96 -51.2161 -27.3261 -55.7759 -203.878 153.05 -145.132 PRESSAVG: 988550 20.8427 109.453 166.899 109.453 105.817 -26.6425 166.899 -26.6425 97.4093 GPRESSAVG: 988550 19.1728 111.624 155.602 109.814 102.834 -28.5569 170.766 -6.06235 101.85 ENERGY: 988550 2915.8077 12632.3732 6559.0841 244.9568 -121039.8230 1290.0416 0.0000 0.0000 31797.5058 -65600.0538 309.6394 -65379.0181 -65376.3824 309.8432 -132.9841 -92.5434 458140.4418 74.6896 74.6189 PRESSURE: 988600 115.201 -135.077 -114.84 -135.077 -427.766 -199.586 -114.84 -199.586 -34.409 GPRESSURE: 988600 155.385 -162.469 -134.364 -185.165 -420.157 -214.75 -41.3027 -117.808 -0.0823372 PRESSAVG: 988600 162.844 -64.1739 -74.6632 -64.1739 242.19 -90.11 -74.6632 -90.11 16.5409 GPRESSAVG: 988600 169.608 -69.3428 -80.0202 -68.0457 234.238 -96.5889 -77.1931 -95.7225 19.3027 ENERGY: 988600 2837.2746 12561.8156 6518.4328 258.4357 -121207.0421 1299.7911 0.0000 0.0000 32045.4046 -65685.8878 312.0534 -65465.0031 -65460.6256 310.8503 -115.6579 -88.2846 457765.0888 140.5250 141.0494 PRESSURE: 988650 338.532 380.752 175.647 380.752 55.2576 257.911 175.647 257.911 -307.927 GPRESSURE: 988650 411.009 355.494 240.801 338.446 -38.9201 154.109 149.585 232.872 -187.363 PRESSAVG: 988650 142.951 -115.056 -34.4133 -115.056 -73.8474 -60.831 -34.4133 -60.831 -62.0041 GPRESSAVG: 988650 145.731 -124.232 -19.8541 -103.751 -77.9339 -56.3964 -35.2479 -59.6773 -59.3796 ENERGY: 988650 2886.7927 12556.4462 6554.5057 239.7866 -121172.8331 1404.1828 0.0000 0.0000 31773.1830 -65757.9361 309.4025 -65538.2768 -65534.2152 310.2589 28.6209 61.5751 457878.0614 2.3666 2.8058 PRESSURE: 988700 160.042 292.102 30.7613 292.102 56.8115 -84.0581 30.7613 -84.0581 91.3048 GPRESSURE: 988700 141.877 194.215 -112.269 187.896 107.382 -196.502 158.561 -111.736 146.455 PRESSAVG: 988700 86.2442 -4.7397 49.8928 -4.7397 16.1409 -169.74 49.8928 -169.74 42.7214 GPRESSAVG: 988700 87.6748 -5.4985 43.7042 -9.27724 19.1749 -166.957 49.3056 -163.668 40.3679 ENERGY: 988700 2831.2057 12436.9637 6507.3007 273.2244 -120938.8878 1304.1086 0.0000 0.0000 31800.8030 -65785.2817 309.6715 -65563.9555 -65566.4682 309.8946 102.7195 131.9048 457934.8089 48.3688 49.0725 PRESSURE: 988750 36.6306 148.916 -246.911 148.916 -104.713 10.2475 -246.911 10.2475 361.415 GPRESSURE: 988750 95.159 284.856 -196.222 208.078 -55.198 60.4557 -163.647 -108.026 329.701 PRESSAVG: 988750 20.552 -31.686 -5.06327 -31.686 -103.708 -133.159 -5.06327 -133.159 -72.5516 GPRESSAVG: 988750 17.9596 -22.8608 -3.21893 -33.9057 -100.5 -121.317 -7.27486 -147.58 -71.1069 ENERGY: 988750 2883.5129 12381.2022 6513.9678 283.2667 -120992.1505 1256.5746 0.0000 0.0000 31844.5711 -65829.0552 310.0977 -65607.5977 -65608.1718 309.9689 97.7774 123.2207 457856.3853 -51.9026 -51.2156 PRESSURE: 988800 240.715 119.737 78.4699 119.737 -168.216 -118.334 78.4699 -118.334 -373.985 GPRESSURE: 988800 159.128 19.3541 68.9854 -10.9605 -101.133 -97.4779 33.9911 -10.9375 -343.838 PRESSAVG: 988800 75.5737 40.7606 -136.634 40.7606 -17.5831 -102.303 -136.634 -102.303 31.4363 GPRESSAVG: 988800 82.0561 36.8088 -135.256 45.6359 -13.7247 -107.521 -139.932 -100.07 23.6575 ENERGY: 988800 2837.5637 12494.9118 6497.9943 269.0493 -121113.0126 1500.6227 0.0000 0.0000 31684.9770 -65827.8938 308.5436 -65607.6798 -65604.5243 308.9537 -100.4955 -95.2814 458164.3813 29.8090 30.6629 PRESSURE: 988850 -339.078 -23.4834 -229.551 -23.4834 -231.365 -11.4146 -229.551 -11.4146 52.5459 GPRESSURE: 988850 -277.917 -168.828 -142.666 38.5979 -181.574 25.6242 -136.294 -87.8094 89.6296 PRESSAVG: 988850 104.393 15.819 42.7835 15.819 33.1319 -56.4976 42.7835 -56.4976 -19.2223 GPRESSAVG: 988850 100.355 19.6847 45.9134 12.2244 22.5239 -64.3479 53.1995 -44.0725 -6.92281 ENERGY: 988850 2888.7292 12455.2817 6546.1957 275.4729 -120993.8840 1277.4769 0.0000 0.0000 31749.5476 -65801.1799 309.1723 -65584.9823 -65566.5127 309.1769 -172.6323 -123.2871 458771.4366 39.4342 38.6522 PRESSURE: 988900 327.741 -98.6966 368.401 -98.6966 99.3339 -31.6715 368.401 -31.6715 -29.3901 GPRESSURE: 988900 277.409 -189.319 518.473 -144.658 152.273 -74.34 236.204 20.7883 58.9132 PRESSAVG: 988900 122.534 -100.043 36.3343 -100.043 -202.147 -44.4397 36.3343 -44.4397 38.0829 GPRESSAVG: 988900 113.908 -95.1053 41.5057 -111.269 -183.593 -44.4078 33.0753 -41.6133 36.1309 ENERGY: 988900 2797.3134 12405.6261 6490.1142 275.4357 -120683.8381 1146.3802 0.0000 0.0000 31937.6960 -65631.2724 311.0045 -65411.9441 -65406.4105 309.3862 132.5617 162.8651 459157.7554 -13.8435 -11.1848 PRESSURE: 988950 -278.605 -135.529 189.499 -135.529 223.703 11.78 189.499 11.78 -226.172 GPRESSURE: 988950 -186.639 -202.848 80.9245 3.84642 274.325 168.242 159.078 53.3662 -250.73 PRESSAVG: 988950 128.184 -81.7953 87.8992 -81.7953 17.6676 -64.2081 87.8992 -64.2081 109.188 GPRESSAVG: 988950 130.218 -85.049 78.2465 -78.358 9.09765 -69.4805 81.6886 -60.4512 110.908 ENERGY: 988950 2856.4606 12549.3203 6527.0484 253.2133 -121169.5544 1563.6508 0.0000 0.0000 31747.2315 -65672.6294 309.1498 -65452.1752 -65451.2009 309.4861 -93.6910 -54.3480 459009.0997 85.0131 83.4077 PRESSURE: 989000 -92.4376 147.065 -105.522 147.065 -126.713 -104.027 -105.522 -104.027 178.024 GPRESSURE: 989000 -194.581 157.861 101.654 165.434 28.1001 -114.348 -335.882 -88.8029 148.445 PRESSAVG: 989000 72.1223 3.0607 57.6526 3.0607 -57.5272 14.4223 57.6526 14.4223 -31.5118 GPRESSAVG: 989000 69.4657 0.0286147 65.8505 20.3587 -51.6968 24.7586 50.3516 -0.0741176 -33.8405 TIMING: 989000 CPU: 6844.81, 0.0286617/step Wall: 6844.81, 0.0286617/step, 0.103501 hours remaining, 81883 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 989000 2867.3280 12522.5076 6506.3990 276.0067 -121003.9527 1391.8154 0.0000 0.0000 31762.2061 -65677.6898 309.2956 -65457.5440 -65458.0306 309.3850 -13.7090 -6.0118 459231.9368 -5.6389 -5.3572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 989000 WRITING COORDINATES TO DCD FILE AT STEP 989000 WRITING COORDINATES TO RESTART FILE AT STEP 989000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 989000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 989050 701.651 62.3457 56.8076 62.3457 -199.114 -9.44929 56.8076 -9.44929 107.906 GPRESSURE: 989050 532.598 -126.843 -11.5011 -35.9549 -125.599 -115.469 58.7669 100.229 233.882 PRESSAVG: 989050 172.94 143.757 55.0799 143.757 82.705 42.8428 55.0799 42.8428 40.0021 GPRESSAVG: 989050 173.886 140.676 54.1157 136.461 85.4122 43.0082 47.8492 42.4183 38.5209 ENERGY: 989050 2884.9629 12476.8249 6612.0703 254.0142 -121161.9093 1592.2327 0.0000 0.0000 31723.4611 -65618.3432 308.9183 -65398.2153 -65396.1650 309.2661 203.4812 213.6268 458881.2007 98.5492 99.2730 PRESSURE: 989100 184.662 -126.782 -22.1941 -126.782 -86.0513 363.108 -22.1941 363.108 -101.951 GPRESSURE: 989100 261.347 -42.0455 35.7877 -11.2751 -42.4637 320.701 -160.559 487.261 -156.44 PRESSAVG: 989100 126.697 -58.359 -87.803 -58.359 -100.039 157.48 -87.803 157.48 -99.7345 GPRESSAVG: 989100 126.439 -48.5544 -88.078 -69.1092 -107.915 166.889 -68.326 160.405 -98.8636 ENERGY: 989100 2868.4994 12479.4735 6519.4637 286.5850 -121214.7014 1481.9637 0.0000 0.0000 31930.3801 -65648.3360 310.9333 -65426.7492 -65430.4716 309.8687 -1.1134 20.8145 458700.9569 -24.3586 -26.7797 PRESSURE: 989150 -125.579 -35.7026 -146.64 -35.7026 84.1704 108.333 -146.64 108.333 -445.541 GPRESSURE: 989150 -67.4453 155.459 -55.3633 -65.9803 292.846 86.3225 -27.6434 126.271 -604.291 PRESSAVG: 989150 28.7383 -39.2258 -11.0431 -39.2258 -76.4012 87.6029 -11.0431 87.6029 -40.3195 GPRESSAVG: 989150 29.8522 -34.2105 -5.86583 -36.9393 -73.5082 75.9123 -14.3537 86.0199 -51.694 ENERGY: 989150 2934.9962 12533.1210 6554.8894 244.7890 -121083.7678 1424.5864 0.0000 0.0000 31746.5638 -65644.8221 309.1433 -65421.0622 -65431.5639 310.0562 -162.3167 -126.2969 458152.7569 -29.3274 -31.7833 PRESSURE: 989200 -835.671 24.8296 -89.7128 24.8296 225.623 123.475 -89.7128 123.475 138.294 GPRESSURE: 989200 -896.633 -84.4937 -145.055 -80.9088 237.279 121.794 -209.153 253.571 199.185 PRESSAVG: 989200 -80.5543 23.9771 78.0198 23.9771 4.69001 27.2058 78.0198 27.2058 29.9772 GPRESSAVG: 989200 -89.7555 7.7905 76.4022 26.1246 3.42005 25.7957 73.2828 39.688 31.062 ENERGY: 989200 2884.3207 12475.6990 6524.5128 287.0563 -120792.7182 1141.6764 0.0000 0.0000 31928.0031 -65551.4498 310.9101 -65334.2738 -65318.1326 309.9983 -157.2514 -153.3897 457993.1655 -15.2957 -18.4245 PRESSURE: 989250 2.67198 215.544 90.5477 215.544 -92.3862 -96.9407 90.5477 -96.9407 -165.546 GPRESSURE: 989250 40.262 240.443 238.234 213.962 -45.9035 -86.3588 80.7519 -33.9385 -198.692 PRESSAVG: 989250 -246.581 117.296 -121.397 117.296 -173.541 -126.903 -121.397 -126.903 -145.824 GPRESSAVG: 989250 -242.995 118.557 -118.834 98.7745 -186.346 -125.943 -119.79 -129.628 -142.456 ENERGY: 989250 2924.7688 12486.7793 6570.4246 274.0238 -121020.2682 1262.6406 0.0000 0.0000 31909.4444 -65592.1868 310.7294 -65367.4913 -65379.8027 310.4836 -85.0869 -68.1110 457684.7081 -188.6490 -190.5991 PRESSURE: 989300 -146.821 165.721 72.7064 165.721 100.084 42.5483 72.7064 42.5483 265.778 GPRESSURE: 989300 -135.625 135.084 42.514 322.722 191.02 201.954 22.1895 84.649 232.874 PRESSAVG: 989300 -36.6164 11.9994 65.4393 11.9994 -14.6258 -75.1361 65.4393 -75.1361 19.6655 GPRESSAVG: 989300 -42.4778 14.417 71.612 33.6761 -3.34582 -72.0253 66.729 -71.8374 15.4091 ENERGY: 989300 2899.8320 12491.8904 6544.1446 253.2185 -120892.8052 1212.8875 0.0000 0.0000 31879.4443 -65611.3881 310.4373 -65390.4417 -65387.8935 310.6740 73.0136 96.0899 457808.6976 -10.5256 -10.1382 PRESSURE: 989350 261.334 109.231 131.166 109.231 -229.008 -372.85 131.166 -372.85 245.844 GPRESSURE: 989350 231.904 92.0905 225.622 216.76 -187.115 -203.394 202.396 -259.959 342.188 PRESSAVG: 989350 125.355 146.227 21.2642 146.227 13.7356 104.395 21.2642 104.395 68.7742 GPRESSAVG: 989350 121.493 154.273 18.8918 137.733 8.60109 114.129 18.9455 99.0351 76.5882 ENERGY: 989350 2850.6002 12535.3431 6528.9957 267.3425 -120936.2498 1394.9837 0.0000 0.0000 31660.5076 -65698.4769 308.3053 -65473.7511 -65484.2346 309.9193 92.7232 128.9922 458554.2789 69.2883 68.8942 PRESSURE: 989400 -395 45.2828 -121.954 45.2828 -655.08 -276.144 -121.954 -276.144 -610.35 GPRESSURE: 989400 -262.888 -77.6035 -27.0289 32.4324 -672.007 -183.995 -142.121 -158.766 -667.11 PRESSAVG: 989400 5.32528 34.6948 29.7182 34.6948 95.4257 -87.7011 29.7182 -87.7011 58.853 GPRESSAVG: 989400 15.3664 29.5198 27.5839 40.3163 88.4669 -74.3061 36.1557 -91.285 49.2709 ENERGY: 989400 2857.0480 12415.0231 6609.6667 243.5080 -121101.7195 1355.3718 0.0000 0.0000 31961.5282 -65659.5738 311.2366 -65441.6374 -65429.0633 309.9397 -553.4767 -534.0016 458606.2676 53.2013 51.0348 PRESSURE: 989450 292.286 3.29626 236.996 3.29626 215.234 121.519 236.996 121.519 -438.011 GPRESSURE: 989450 214.946 -2.59003 97.5429 95.247 236.647 106.88 149.06 228.541 -330.534 PRESSAVG: 989450 60.2431 47.352 -72.7706 47.352 -47.2854 -47.2796 -72.7706 -47.2796 25.6314 GPRESSAVG: 989450 48.491 41.9437 -85.9574 51.473 -38.8379 -62.6049 -70.8929 -41.1542 24.3456 ENERGY: 989450 2847.7724 12436.7001 6591.4217 244.6776 -121012.0409 1245.5955 0.0000 0.0000 31918.8111 -65727.0626 310.8206 -65504.9061 -65504.1256 310.0076 23.1697 40.3530 458521.8152 12.8630 11.3329 PRESSURE: 989500 -279.088 82.9763 -10.6658 82.9763 -409.413 41.6388 -10.6658 41.6388 40.2497 GPRESSURE: 989500 -197.496 136.338 4.73243 162.935 -482.141 242.219 -106.02 -8.85581 49.471 PRESSAVG: 989500 65.136 114.245 20.8492 114.245 34.3391 22.5411 20.8492 22.5411 25.5965 GPRESSAVG: 989500 66.7101 134.668 18.156 100.862 28.0563 24.3835 19.4661 20.3145 28.8738 TIMING: 989500 CPU: 6859.22, 0.0288208/step Wall: 6859.22, 0.0288208/step, 0.100072 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: 989500 2896.8012 12457.9160 6565.7239 262.1732 -121194.6087 1386.7183 0.0000 0.0000 31769.9153 -65855.3608 309.3707 -65635.1002 -65629.8784 310.0024 -216.0839 -210.0551 457902.7015 41.6906 41.2134 PRESSURE: 989550 -272.598 -16.4978 -160.093 -16.4978 -106.281 -196.261 -160.093 -196.261 321.873 GPRESSURE: 989550 -171.485 -9.26611 -51.4404 56.0507 -101.023 -170.424 -104.492 -32.485 299.929 PRESSAVG: 989550 -172.975 120.788 22.2673 120.788 -119.123 -36.3984 22.2673 -36.3984 18.806 GPRESSAVG: 989550 -167.911 114.292 28.7235 135.775 -117.801 -38.2632 24.9741 -27.5224 13.1913 ENERGY: 989550 2870.8223 12390.6387 6481.5626 270.5851 -120980.9633 1168.0356 0.0000 0.0000 31940.4193 -65858.8995 311.0310 -65637.9254 -65633.6807 309.9016 -19.0019 9.1403 457950.6792 -91.0972 -90.8400 PRESSURE: 989600 115.361 313.776 -210.047 313.776 -72.3643 204.839 -210.047 204.839 285.024 GPRESSURE: 989600 148.644 225.554 -251.567 234.311 -23.2265 239.805 -216.696 133.781 306.071 PRESSAVG: 989600 -51.0678 90.1262 -65.2509 90.1262 -115.87 49.8907 -65.2509 49.8907 -18.2062 GPRESSAVG: 989600 -54.8644 94.1275 -53.0992 92.8377 -105.484 56.1108 -63.7953 38.5924 -18.8416 ENERGY: 989600 2812.0946 12557.1443 6577.4597 264.1487 -121089.5116 1421.8268 0.0000 0.0000 31554.7483 -65902.0893 307.2754 -65682.0687 -65675.6310 308.5589 109.3402 143.8298 457797.5490 -61.7146 -59.7300 PRESSURE: 989650 -67.5749 129.993 -36.5347 129.993 231.655 -107.824 -36.5347 -107.824 -592.468 GPRESSURE: 989650 23.4544 197.743 5.97916 15.0553 26.8365 -22.9158 -91.0177 -81.1714 -458.135 PRESSAVG: 989650 196.81 172.981 -47.7015 172.981 19.862 -69.6243 -47.7015 -69.6243 29.2849 GPRESSAVG: 989650 195.449 172.362 -66.5842 165.176 19.6419 -73.9583 -48.9159 -64.3167 29.6415 ENERGY: 989650 2873.5755 12343.7266 6554.6402 269.7764 -121158.1216 1195.6806 0.0000 0.0000 31841.6525 -66079.0699 310.0692 -65863.5677 -65843.5178 308.7961 -142.7959 -135.9481 456994.7699 81.9855 81.5775 PRESSURE: 989700 -77.8688 48.4821 -78.4643 48.4821 305.032 -21.2017 -78.4643 -21.2017 -303.605 GPRESSURE: 989700 57.5311 141.937 -32.1632 -135.775 271.999 -58.6243 -26.0228 8.47675 -327.205 PRESSAVG: 989700 192.811 71.524 8.98315 71.524 122.744 -23.0412 8.98315 -23.0412 17.3678 GPRESSAVG: 989700 192.126 62.3734 20.2901 77.0613 121.808 -22.2043 6.57862 -17.8089 14.8131 ENERGY: 989700 2926.9252 12308.9632 6576.0778 278.7593 -121468.1247 1510.2003 0.0000 0.0000 31629.5860 -66237.6129 308.0042 -66014.2452 -66024.8588 308.9119 -25.4805 0.7750 456797.1172 110.9741 109.5823 PRESSURE: 989750 647.619 311.709 143.159 311.709 -314.414 -24.8188 143.159 -24.8188 -204.099 GPRESSURE: 989750 630.718 284.467 106.444 233.591 -208.02 -100.56 -121.144 -159.937 -206.919 PRESSAVG: 989750 241.468 10.565 -39.1221 10.565 53.3246 90.8788 -39.1221 90.8788 59.8102 GPRESSAVG: 989750 250.979 19.9408 -47.3978 8.23269 44.8935 84.4431 -42.8461 80.0194 60.3555 ENERGY: 989750 2857.3401 12428.8345 6531.3530 266.8273 -121091.0950 1350.1802 0.0000 0.0000 31411.1948 -66245.3652 305.8775 -66026.5447 -66023.6324 307.7108 43.0353 71.9266 456621.7393 118.2010 118.7428 PRESSURE: 989800 299.026 175.851 237.929 175.851 388.056 266.351 237.929 266.351 158.437 GPRESSURE: 989800 229.934 106.157 382.372 163.786 404.55 258.55 42.2314 261.044 252.001 PRESSAVG: 989800 79.0976 -33.8697 -50.4556 -33.8697 105.584 -30.8868 -50.4556 -30.8868 -54.7147 GPRESSAVG: 989800 61.9789 -43.5563 -42.4052 -30.9238 115.843 -26.7134 -48.4892 -20.1718 -55.1599 ENERGY: 989800 2837.7813 12203.3132 6515.4097 268.3998 -121583.5744 1667.5165 0.0000 0.0000 31716.9680 -66374.1859 308.8551 -66156.7797 -66149.4837 307.1930 281.8396 295.4949 456433.6520 43.3222 40.8873 PRESSURE: 989850 -77.5974 1.42651 47.9212 1.42651 316.196 -142.279 47.9212 -142.279 -6.86211 GPRESSURE: 989850 -32.3325 -170 -46.01 63.3546 368.212 -93.0876 -4.63396 -206.109 -6.00665 PRESSAVG: 989850 143.947 68.6876 110.69 68.6876 202.533 -47.9419 110.69 -47.9419 61.9236 GPRESSAVG: 989850 150.319 66.7595 103.681 63.1895 195.85 -44.3842 109.067 -51.8033 62.9264 ENERGY: 989850 2850.7516 12374.1504 6573.0884 265.3391 -121288.6094 1375.4676 0.0000 0.0000 31734.2306 -66115.5817 309.0232 -65897.3165 -65895.3877 308.2756 77.2456 109.9577 457158.4309 136.1347 136.3650 PRESSURE: 989900 -36.2947 -134.752 319.876 -134.752 463.525 85.6635 319.876 85.6635 108.387 GPRESSURE: 989900 -92.8299 -125.582 368.947 -147.22 516.764 142.172 345.284 -1.70579 246.066 PRESSAVG: 989900 112.247 -39.0505 37.5419 -39.0505 90.462 -29.5743 37.5419 -29.5743 -73.7741 GPRESSAVG: 989900 113.964 -41.328 46.1316 -46.884 85.8285 -35.3467 43.6733 -27.6212 -69.2556 ENERGY: 989900 2829.0444 12355.4649 6539.6737 280.0796 -121295.8568 1492.8597 0.0000 0.0000 31621.2560 -66177.4784 307.9231 -65957.9358 -65957.7494 308.2697 178.5391 223.3334 456911.3604 42.9781 43.5124 PRESSURE: 989950 145.498 109.4 293.053 109.4 5.72135 -267.512 293.053 -267.512 275.052 GPRESSURE: 989950 98.2899 151.594 376.678 56.9815 144.178 -267.296 198.945 -285.091 281.09 PRESSAVG: 989950 -37.1824 81.4938 80.5783 81.4938 -11.817 -48.9871 80.5783 -48.9871 7.74371 GPRESSAVG: 989950 -44.4647 80.0351 80.8629 85.4451 0.386376 -51.0829 75.068 -56.6366 2.92541 ENERGY: 989950 2831.8633 12533.3420 6511.4517 244.4956 -121359.9364 1634.3809 0.0000 0.0000 31562.2266 -66042.1762 307.3482 -65823.9784 -65818.4546 308.5893 142.0905 174.5192 456933.0125 -13.7519 -13.7176 PRESSURE: 990000 -191.426 197.397 192.177 197.397 -313.722 -188.218 192.177 -188.218 74.9389 GPRESSURE: 990000 -102.63 239.368 121.689 186.133 -280.796 -95.8608 242.367 -212.473 24.25 PRESSAVG: 990000 162.705 98.0886 19.2215 98.0886 114.937 -2.8777 19.2215 -2.8777 -36.6342 GPRESSAVG: 990000 164.571 98.4267 6.85277 94.3659 114.382 -8.48258 7.70011 -0.55898 -32.6934 TIMING: 990000 CPU: 6873.61, 0.0287739/step Wall: 6873.61, 0.0287739/step, 0.0959129 hours remaining, 81865 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990000 2856.3971 12474.2700 6565.7726 286.0390 -121261.3957 1387.9462 0.0000 0.0000 31572.2602 -66118.7107 307.4459 -65896.0838 -65904.2948 308.1465 -143.4031 -119.7254 457337.4269 80.3360 82.0867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 990000 WRITING COORDINATES TO DCD FILE AT STEP 990000 WRITING COORDINATES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 990050 -328.263 -16.3797 -41.4674 -16.3797 -13.0902 108.67 -41.4674 108.67 383.702 GPRESSURE: 990050 -211.984 157.879 5.1475 -141.097 28.5178 106.409 35.8755 113.958 288.908 PRESSAVG: 990050 -49.6032 110.449 -109.16 110.449 -149.115 40.3246 -109.16 40.3246 -38.8584 GPRESSAVG: 990050 -40.8156 114.74 -105.998 111.136 -158.684 41.2645 -93.7806 45.4429 -35.5782 ENERGY: 990050 2868.0510 12316.7523 6570.4363 261.7685 -121268.2048 1461.1421 0.0000 0.0000 31654.3339 -66135.7207 308.2452 -65913.5942 -65919.3515 308.5953 14.1160 35.1473 457135.1292 -79.1921 -78.3592 PRESSURE: 990100 98.9827 -47.0975 -45.8633 -47.0975 112.546 48.1105 -45.8633 48.1105 -85.8715 GPRESSURE: 990100 57.9137 35.2543 -241.062 -207.572 84.6192 -41.4808 -156.192 83.6274 38.0934 PRESSAVG: 990100 -11.7489 -52.3346 99.5858 -52.3346 -182.806 -63.9218 99.5858 -63.9218 28.9926 GPRESSAVG: 990100 -21.0742 -62.4466 101.725 -56.7986 -173.056 -72.7492 93.4385 -59.9002 29.7451 ENERGY: 990100 2875.0673 12507.0032 6538.6628 241.5248 -121105.7788 1354.4870 0.0000 0.0000 31459.7980 -66129.2358 306.3508 -65907.8172 -65908.0878 308.0858 41.8858 60.2088 457775.5597 -55.1875 -54.7951 PRESSURE: 990150 -109.167 259.234 49.9315 259.234 -42.9915 -237.481 49.9315 -237.481 -244.381 GPRESSURE: 990150 -52.175 234.951 19.2475 256.49 11.9071 -279.563 116.709 -279.025 -246.396 PRESSAVG: 990150 -35.443 -33.3485 32.0649 -33.3485 26.8952 -106.707 32.0649 -106.707 5.75032 GPRESSAVG: 990150 -33.4125 -27.1948 21.7749 -29.5506 23.1063 -98.1356 40.8951 -120.09 6.98696 ENERGY: 990150 2950.3773 12425.9591 6555.9400 242.5773 -121345.7892 1324.4813 0.0000 0.0000 31802.2354 -66044.2189 309.6854 -65824.9597 -65816.4425 308.0630 -132.1800 -95.5547 457256.6784 -0.9325 -1.1064 PRESSURE: 990200 82.253 -327.581 299.994 -327.581 58.562 -254.67 299.994 -254.67 -43.2242 GPRESSURE: 990200 38.3421 -323.775 246.888 -363.001 96.0044 -323.164 229.331 -243.205 11.2837 PRESSAVG: 990200 -16.3121 5.23729 -13.9777 5.23729 -190.321 55.5866 -13.9777 55.5866 8.29569 GPRESSAVG: 990200 -20.5378 7.88171 -12.4057 5.43877 -188.982 51.0813 -7.51857 50.557 5.12143 ENERGY: 990200 2949.4093 12442.4630 6521.6279 255.8866 -121295.3994 1411.2909 0.0000 0.0000 31689.8219 -66024.8997 308.5907 -65803.3604 -65803.7294 308.7126 32.5303 48.5434 457646.7420 -66.1125 -68.1329 PRESSURE: 990250 179.221 -289.755 157.356 -289.755 195.529 -65.3105 157.356 -65.3105 -39.1672 GPRESSURE: 990250 202.629 -282.709 47.8762 -260.436 117.068 -68.7175 127.008 -8.25182 79.2362 PRESSAVG: 990250 141.646 87.4216 46.3279 87.4216 47.8377 61.3125 46.3279 61.3125 69.7359 GPRESSAVG: 990250 149.343 86.2718 45.1567 86.5627 31.8569 65.9951 38.8505 68.9261 78.2201 ENERGY: 990250 2864.6586 12604.8400 6548.1295 267.4746 -121406.8930 1497.7549 0.0000 0.0000 31567.2075 -66056.8280 307.3967 -65834.2432 -65837.9386 308.4515 111.8610 132.9776 458032.6098 86.4066 86.4732 PRESSURE: 990300 196.04 337.443 -190.672 337.443 -204.089 -328.041 -190.672 -328.041 -222.929 GPRESSURE: 990300 74.3782 278.343 -25.9348 196.385 -15.7612 -269.542 -397.234 -346.995 -202.581 PRESSAVG: 990300 61.8113 17.5851 -104.25 17.5851 -29.0479 -31.9483 -104.25 -31.9483 -104.841 GPRESSAVG: 990300 53.9098 1.37862 -103.792 18.1314 -20.5045 -35.0883 -106.845 -34.8643 -103.823 ENERGY: 990300 2893.9352 12456.1067 6529.5739 254.7743 -121504.6707 1490.8418 0.0000 0.0000 31760.9404 -66118.4985 309.2833 -65900.3717 -65888.4074 308.8817 -76.9931 -47.9880 458174.7850 -24.0258 -23.4727 PRESSURE: 990350 562.235 -99.0791 188.734 -99.0791 -76.9923 -47.8115 188.734 -47.8115 666.391 GPRESSURE: 990350 555.519 -166.561 229.191 -26.9594 -14.1237 -118.062 198.372 -78.5634 664.121 PRESSAVG: 990350 110.414 42.0815 38.5276 42.0815 67.3861 22.7083 38.5276 22.7083 -13.3473 GPRESSAVG: 990350 115.476 57.805 41.4028 40.6114 65.1661 18.8653 57.6129 33.5547 -19.4813 ENERGY: 990350 2912.5470 12585.5275 6497.8265 275.5928 -121277.1764 1406.2212 0.0000 0.0000 31452.3507 -66147.1109 306.2783 -65924.3619 -65927.8044 308.1823 383.8778 401.8388 458173.3634 54.8177 53.7202 PRESSURE: 990400 -209.178 350.335 146.174 350.335 -45.7451 -238.932 146.174 -238.932 68.5651 GPRESSURE: 990400 -223.232 282.324 198.381 307.754 22.0441 -147.233 -68.335 -375.005 122.373 PRESSAVG: 990400 -95.9022 78.6313 125.788 78.6313 -8.88549 -37.4 125.788 -37.4 83.2013 GPRESSAVG: 990400 -84.6701 65.5406 134.291 83.5357 -22.2503 -40.2871 118.874 -34.4283 81.3073 ENERGY: 990400 2964.2303 12387.8623 6490.5455 257.0701 -121285.8246 1527.4176 0.0000 0.0000 31654.2489 -66004.4499 308.2443 -65783.7479 -65777.7429 308.4751 -62.1192 -26.2715 458148.8667 -7.1955 -8.5377 PRESSURE: 990450 19.1684 487.814 -137.785 487.814 -454.319 193.894 -137.785 193.894 -118.755 GPRESSURE: 990450 15.1938 360.765 -118.331 511.32 -364.087 138.188 -114.139 88.7502 -129.071 PRESSAVG: 990450 44.3291 139.769 56.5345 139.769 76.7717 51.3519 56.5345 51.3519 -39.5468 GPRESSAVG: 990450 39.6453 149.225 58.9724 137.034 89.4786 52.2533 52.5277 33.4254 -43.4084 ENERGY: 990450 2911.7409 12498.3881 6566.8278 274.1933 -121067.4894 1410.4043 0.0000 0.0000 31423.1420 -65982.7931 305.9939 -65755.5844 -65773.4915 308.1635 -184.6354 -159.3211 458459.5084 27.1847 28.5719 PRESSURE: 990500 292.862 60.1226 -69.1217 60.1226 825.333 -93.9457 -69.1217 -93.9457 195.206 GPRESSURE: 990500 422.911 36.5867 -96.5583 110.444 698.353 62.37 -37.5383 -14.2512 237.034 PRESSAVG: 990500 52.7984 25.9261 -1.897 25.9261 42.1043 5.69472 -1.897 5.69472 -113.899 GPRESSAVG: 990500 47.2186 23.218 -6.3125 18.9656 34.4767 16.7755 6.81829 -2.6364 -101.74 TIMING: 990500 CPU: 6887.99, 0.0287671/step Wall: 6887.99, 0.0287671/step, 0.0918949 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: 990500 2923.3992 12447.6289 6515.0513 256.5392 -121573.1883 1624.7318 0.0000 0.0000 31867.4594 -65938.3786 310.3205 -65717.7049 -65713.2123 308.4544 437.8002 452.7659 457360.4270 -6.3323 -6.6814 PRESSURE: 990550 348.5 82.6819 -444.492 82.6819 195.556 -223.157 -444.492 -223.157 139.559 GPRESSURE: 990550 354.368 -2.32228 -438.373 199.702 393.665 -214.558 -427.018 -159.678 26.4015 PRESSAVG: 990550 87.0521 36.7333 -59.65 36.7333 153.303 -109.029 -59.65 -109.029 26.1282 GPRESSAVG: 990550 85.7027 36.6771 -57.0214 29.6224 157.732 -126.221 -72.4683 -93.7443 21.1266 ENERGY: 990550 2850.0740 12522.8967 6583.5284 256.1569 -121141.1801 1579.1156 0.0000 0.0000 31534.8497 -65814.5589 307.0816 -65595.5959 -65586.4367 308.7098 227.8716 258.1447 457753.1079 88.8277 88.1869 PRESSURE: 990600 -374.752 -23.5575 136.998 -23.5575 -672.556 -97.0212 136.998 -97.0212 -519.874 GPRESSURE: 990600 -260.668 -89.2299 202.285 30.9833 -744.985 39.1996 101.639 -63.0597 -458.288 PRESSAVG: 990600 -51.4641 16.9001 29.0388 16.9001 34.5608 -113.138 29.0388 -113.138 -77.7765 GPRESSAVG: 990600 -54.8422 25.8475 34.8059 24.9584 43.4924 -99.7696 32.5586 -114.568 -78.2935 ENERGY: 990600 2922.7040 12447.5482 6621.3388 267.6657 -120875.1358 1096.7287 0.0000 0.0000 31768.7468 -65750.4036 309.3593 -65531.0258 -65522.1756 309.4265 -522.3940 -487.9804 458344.0923 -31.5600 -29.8811 PRESSURE: 990650 311.003 87.8906 206.709 87.8906 67.7442 118.788 206.709 118.788 225.553 GPRESSURE: 990650 215.787 2.09879 342.957 -21.7066 106.693 146.816 90.832 171.004 370.795 PRESSAVG: 990650 -96.4347 111.942 55.8894 111.942 -58.3313 -20.1514 55.8894 -20.1514 -58.8755 GPRESSAVG: 990650 -90.1983 101.813 47.9547 120.76 -61.0701 -33.1417 56.032 -12.8608 -61.4497 ENERGY: 990650 2912.1855 12514.7981 6561.0948 256.6279 -121091.3260 1416.1503 0.0000 0.0000 31617.4252 -65813.0442 307.8858 -65591.3690 -65589.2356 308.6111 201.4334 231.0917 457582.1820 -71.2139 -70.9060 PRESSURE: 990700 180.64 115.319 -5.15011 115.319 -461.778 -147.583 -5.15011 -147.583 278.873 GPRESSURE: 990700 225.013 130.736 -105.564 122.552 -432.899 -49.6308 -108.279 -134.637 240.427 PRESSAVG: 990700 33.1653 43.4401 87.2372 43.4401 -130.869 32.079 87.2372 32.079 24.2303 GPRESSAVG: 990700 25.8002 44.1484 89.1803 44.6711 -131.219 41.2125 87.9286 30.5318 28.4106 ENERGY: 990700 2958.8948 12619.3962 6530.2313 248.2539 -121170.6694 1285.5779 0.0000 0.0000 31789.8469 -65738.4683 309.5648 -65517.2252 -65514.9065 308.8131 -0.7550 10.8468 457804.0393 -24.4910 -25.6694 PRESSURE: 990750 224.393 160.914 93.4977 160.914 167.533 214.837 93.4977 214.837 -232.752 GPRESSURE: 990750 168.41 4.28883 148.768 186.496 205.935 116.417 -0.460009 130.763 -186.799 PRESSAVG: 990750 -92.751 -115.757 -42.7783 -115.757 77.2873 164.499 -42.7783 164.499 30.5434 GPRESSAVG: 990750 -90.8702 -117.659 -49.0959 -112.76 77.786 158.848 -46.1961 167.648 23.111 ENERGY: 990750 2881.0156 12396.5528 6556.8128 258.0979 -121077.9389 1290.2561 0.0000 0.0000 31891.5406 -65803.6632 310.5550 -65587.7443 -65565.8132 309.2571 53.0581 62.5150 458176.4228 5.0266 3.3423 PRESSURE: 990800 592.034 186.215 316.951 186.215 -45.7139 86.322 316.951 86.322 373.673 GPRESSURE: 990800 522.73 366.125 69.078 91.213 52.0864 193.162 385.598 -58.3361 463.921 PRESSAVG: 990800 120.758 4.22044 -108.931 4.22044 42.1447 -35.7128 -108.931 -35.7128 -20.4037 GPRESSAVG: 990800 116.041 16.2955 -102.674 -5.46426 41.8056 -37.5715 -111.755 -43.3371 -19.1474 ENERGY: 990800 2867.0462 12433.6899 6538.0235 275.2842 -121027.1567 1435.8428 0.0000 0.0000 31700.3404 -65776.9297 308.6932 -65558.2346 -65549.0721 309.0376 306.6641 346.2458 457846.3068 47.4995 46.2330 PRESSURE: 990850 -32.7528 -50.9775 -33.6182 -50.9775 449.538 496.739 -33.6182 496.739 -69.8298 GPRESSURE: 990850 48.4475 11.5671 3.04688 35.1242 377.327 623.413 -115.92 454.683 -50.3878 PRESSAVG: 990850 -55.1756 -7.14257 -95.0364 -7.14257 185.219 56.7202 -95.0364 56.7202 -31.8716 GPRESSAVG: 990850 -52.3837 -10.097 -112.803 -3.39763 180.093 59.9713 -102.606 62.0193 -27.3635 ENERGY: 990850 2787.5432 12496.8356 6550.2701 257.6163 -121068.0670 1297.0197 0.0000 0.0000 31969.2398 -65709.5422 311.3117 -65490.6466 -65482.1955 310.1907 115.6518 125.1288 458017.3615 32.7239 33.4488 PRESSURE: 990900 46.1956 183.776 -396.559 183.776 227.963 31.1482 -396.559 31.1482 -53.9658 GPRESSURE: 990900 29.8304 140.842 -346.449 67.8473 273.558 56.1934 -438.178 81.1975 8.81453 PRESSAVG: 990900 -7.91699 49.1726 -132.621 49.1726 84.2283 53.9733 -132.621 53.9733 -13.7746 GPRESSAVG: 990900 -6.90126 37.9278 -126.715 50.1327 87.2434 55.9995 -138.119 54.3517 -14.5588 ENERGY: 990900 2896.9094 12531.5175 6482.1301 245.7697 -121305.2782 1449.0877 0.0000 0.0000 31971.6920 -65728.1718 311.3356 -65506.3216 -65507.6731 310.0517 73.3976 104.0676 457589.0115 20.8456 21.9278 PRESSURE: 990950 500.812 -134.27 55.3727 -134.27 438.628 73.255 55.3727 73.255 444.156 GPRESSURE: 990950 545.037 -93.9698 -12.9324 4.08412 529.439 44.9208 111.715 61.7306 386.974 PRESSAVG: 990950 -3.89189 -109.292 -49.0533 -109.292 140.392 -10.4832 -49.0533 -10.4832 64.4982 GPRESSAVG: 990950 -8.56436 -93.3581 -45.7007 -117.186 145.618 -14.208 -46.9903 -16.0647 64.8246 ENERGY: 990950 2900.4079 12414.3107 6541.2799 265.0798 -121177.0731 1540.7952 0.0000 0.0000 31819.5010 -65695.6985 309.8535 -65472.3996 -65480.5684 309.7187 461.1985 487.1501 457773.8152 66.9994 67.2927 PRESSURE: 991000 -232.959 -22.6621 -19.6183 -22.6621 -62.2992 10.2031 -19.6183 10.2031 -476.408 GPRESSURE: 991000 -159.378 -144.484 0.0152906 -174.697 -14.1001 76.6116 -147.992 -34.097 -530.697 PRESSAVG: 991000 68.0791 -26.7846 -41.3673 -26.7846 187.037 -28.4469 -41.3673 -28.4469 31.9102 GPRESSAVG: 991000 66.6875 -28.7107 -48.4921 -18.6658 188.869 -26.3836 -33.3985 -29.5268 31.974 TIMING: 991000 CPU: 6902.42, 0.0288528/step Wall: 6902.42, 0.0288528/step, 0.0881612 hours remaining, 81866 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 991000 3021.8819 12443.2628 6509.4889 278.8320 -120807.7408 1128.6234 0.0000 0.0000 31764.5983 -65661.0536 309.3189 -65438.4737 -65443.4343 309.9351 -257.2220 -234.7249 457548.1104 95.6754 95.8435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 991000 WRITING COORDINATES TO DCD FILE AT STEP 991000 WRITING COORDINATES TO RESTART FILE AT STEP 991000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 991000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 991050 -735.9 80.4033 379.875 80.4033 283.291 -8.45447 379.875 -8.45447 -12.0931 GPRESSURE: 991050 -487.336 49.1019 436.292 54.356 308.039 -42.2346 390.005 88.4454 -216.435 PRESSAVG: 991050 46.3817 41.7134 28.5844 41.7134 277.718 -88.4657 28.5844 -88.4657 66.3753 GPRESSAVG: 991050 55.1554 35.4231 46.768 31.4301 275.593 -104.042 22.2445 -87.899 59.4167 ENERGY: 991050 2919.3245 12450.0525 6541.8519 257.3193 -121162.5773 1465.9689 0.0000 0.0000 31962.1115 -65565.9487 311.2423 -65347.9151 -65335.1922 309.9172 -154.9007 -131.9104 457530.5531 130.1584 130.0550 PRESSURE: 991100 -316.552 150.854 -7.80028 150.854 193.353 37.3283 -7.80028 37.3283 -212.313 GPRESSURE: 991100 -316.795 124.68 -75.2606 -6.17323 168.417 24.4013 68.3581 91.7096 -121.2 PRESSAVG: 991100 27.5867 -86.3156 95.3961 -86.3156 141.719 28.3409 95.3961 28.3409 -43.6593 GPRESSAVG: 991100 30.0069 -74.452 83.4299 -78.4167 144.678 46.3952 105.831 29.5795 -54.1536 ENERGY: 991100 2904.1274 12482.7593 6606.2818 277.2308 -120917.8289 1237.4683 0.0000 0.0000 31894.9153 -65515.0460 310.5879 -65290.8865 -65302.0489 310.4710 -111.8373 -89.8592 458256.2634 41.8821 40.1773 PRESSURE: 991150 524.875 -42.27 -60.6724 -42.27 353.596 -271.403 -60.6724 -271.403 -32.1845 GPRESSURE: 991150 413.016 -30.746 -19.837 -36.6757 391.341 -222.324 -17.2918 -192.238 110.919 PRESSAVG: 991150 66.8841 -41.793 -91.2811 -41.793 54.9667 -71.5849 -91.2811 -71.5849 37.5509 GPRESSAVG: 991150 53.8102 -59.6648 -86.8948 -45.9325 59.0789 -83.6042 -91.2351 -76.7014 47.9462 ENERGY: 991150 2895.5662 12491.2675 6539.8717 261.2058 -121090.0306 1437.7923 0.0000 0.0000 31843.2032 -65621.1240 310.0843 -65401.6801 -65391.5946 310.2597 282.0957 305.0917 458271.7535 53.1339 53.6117 PRESSURE: 991200 98.2623 -150.028 29.9283 -150.028 232.297 -77.1064 29.9283 -77.1064 387.673 GPRESSURE: 991200 69.0549 44.1257 -62.1805 -3.10155 251.658 29.8194 169.044 -63.1816 433.596 PRESSAVG: 991200 73.2281 0.177525 18.9896 0.177525 30.6097 -114.075 18.9896 -114.075 26.8826 GPRESSAVG: 991200 74.7651 14.8135 23.7385 1.92557 31.1702 -106.843 10.8617 -116.403 23.8354 ENERGY: 991200 2896.0813 12556.7674 6587.6137 254.6084 -120966.6091 1249.9918 0.0000 0.0000 31824.3401 -65597.2063 309.9007 -65379.1441 -65364.7343 310.1102 239.4110 251.4363 458756.4811 43.5735 43.2569 PRESSURE: 991250 -389.271 57.6047 245.032 57.6047 -362.455 214.208 245.032 214.208 -43.7982 GPRESSURE: 991250 -314.559 131.662 119.447 -120.02 -439.525 265.943 231.478 -29.9827 10.386 PRESSAVG: 991250 -18.1606 -0.196945 136.559 -0.196945 29.1795 -67.7692 136.559 -67.7692 -2.84164 GPRESSAVG: 991250 -19.1829 2.52828 138.273 -2.37303 23.5754 -60.985 141.972 -60.259 -1.04091 ENERGY: 991250 2969.5609 12386.7468 6612.6947 262.1368 -120897.7149 1256.7247 0.0000 0.0000 31728.7853 -65681.0658 308.9702 -65459.2935 -65460.3255 308.9003 -265.1748 -247.8996 458515.2970 2.7257 1.1172 PRESSURE: 991300 -12.8148 -145.248 28.5765 -145.248 34.1186 -133.198 28.5765 -133.198 -633.81 GPRESSURE: 991300 0.00445053 -161.909 63.9713 -212.782 73.848 -195.409 -3.59925 -127.673 -589.442 PRESSAVG: 991300 -8.76685 -41.4963 139.662 -41.4963 -135.266 -15.21 139.662 -15.21 9.90109 GPRESSAVG: 991300 -7.27689 -43.6399 132.446 -37.5164 -139.765 -13.9619 126.314 -33.0229 13.0532 ENERGY: 991300 2929.9276 12467.7901 6593.7636 269.7848 -121346.1823 1487.4657 0.0000 0.0000 31879.1757 -65718.2748 310.4346 -65496.9488 -65492.4190 310.6900 -204.1687 -171.8632 458661.9560 -44.7104 -44.6629 PRESSURE: 991350 -170.635 41.8235 74.5173 41.8235 -39.9008 89.053 74.5173 89.053 520.876 GPRESSURE: 991350 -146.772 71.9854 -14.8818 75.1447 4.81901 51.6161 88.194 139.077 490.979 PRESSAVG: 991350 -190.708 -20.6557 -134.756 -20.6557 -35.004 -97.0211 -134.756 -97.0211 40.1817 GPRESSAVG: 991350 -195.364 -24.1968 -122.683 -16.1735 -28.9825 -100.452 -126.931 -72.2482 40.2116 ENERGY: 991350 2919.8298 12546.1459 6579.5577 275.8919 -121071.0021 1354.8547 0.0000 0.0000 31617.7420 -65776.9800 307.8888 -65550.7048 -65562.7819 309.3295 103.4467 116.3420 458719.8841 -61.8433 -61.3784 PRESSURE: 991400 -520.473 76.9387 388.788 76.9387 -171.573 3.24879 388.788 3.24879 -569.723 GPRESSURE: 991400 -413.07 174.974 306.257 251.084 -173.407 -92.2579 281.799 30.0496 -576.857 PRESSAVG: 991400 -68.0335 100.368 16.408 100.368 -67.0572 -101.626 16.408 -101.626 -34.3937 GPRESSAVG: 991400 -64.2585 100.154 18.6247 98.5027 -67.947 -103.368 4.1303 -109.453 -37.7319 ENERGY: 991400 2888.4998 12498.4303 6586.7890 259.7096 -120917.1000 1225.9541 0.0000 0.0000 31607.0432 -65850.6738 307.7847 -65627.6235 -65628.8664 308.8136 -420.5899 -387.7777 459027.5197 -56.4948 -56.6458 PRESSURE: 991450 93.3621 297.036 -35.3308 297.036 -240.61 -136.511 -35.3308 -136.511 -136.335 GPRESSURE: 991450 167.253 142.432 53.2031 269.183 -295.863 -188.061 10.0285 -2.24525 -113.659 PRESSAVG: 991450 61.5701 123.135 -81.048 123.135 -44.2127 -95.9855 -81.048 -95.9855 25.9894 GPRESSAVG: 991450 63.2173 126.718 -90.4765 120.653 -44.1329 -104.492 -63.6967 -89.8957 26.4048 ENERGY: 991450 2940.6323 12540.6372 6521.1574 263.9874 -121228.3495 1328.4202 0.0000 0.0000 31795.1534 -65838.3616 309.6164 -65620.4362 -65605.3024 308.6420 -94.5275 -80.7562 458205.5944 14.4489 15.1631 PRESSURE: 991500 578.836 -61.4339 62.1037 -61.4339 504.651 -226.969 62.1037 -226.969 1000.98 GPRESSURE: 991500 623.146 -55.0933 73.9313 -99.5451 558.538 -223.439 7.14217 -325.464 945.934 PRESSAVG: 991500 205.346 -55.0921 -27.309 -55.0921 -10.9827 -54.3373 -27.309 -54.3373 15.9476 GPRESSAVG: 991500 203.66 -60.4826 -28.8516 -57.4859 -8.11224 -50.0822 -23.9828 -55.0475 13.7239 TIMING: 991500 CPU: 6916.85, 0.028862/step Wall: 6916.85, 0.028862/step, 0.0841808 hours remaining, 81741 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 991500 2850.7282 12619.9734 6601.2956 239.8671 -121640.8714 1758.5265 0.0000 0.0000 31715.8381 -65854.6426 308.8441 -65628.3796 -65645.8224 308.9993 694.8223 709.2058 457700.0075 70.1036 69.7571 PRESSURE: 991550 -437.561 178.143 -132.949 178.143 -355.917 377.609 -132.949 377.609 -342.63 GPRESSURE: 991550 -368.443 116.46 -161.215 81.6168 -398.486 329.352 -146.23 61.0706 -307.273 PRESSAVG: 991550 -24.0603 84.3006 -48.2217 84.3006 93.759 -21.0764 -48.2217 -21.0764 -141.675 GPRESSAVG: 991550 -24.752 90.6188 -53.2958 80.1703 88.7149 -37.2734 -53.5763 -13.0097 -140.111 ENERGY: 991550 2983.0768 12477.2783 6586.7716 259.3249 -121042.7267 1279.6484 0.0000 0.0000 31684.6648 -65771.9618 308.5405 -65549.4158 -65551.7020 308.6958 -378.7027 -358.0676 458860.8868 -23.9923 -25.3828 PRESSURE: 991600 -71.0894 -231.915 105.747 -231.915 277.537 -386.362 105.747 -386.362 -100.074 GPRESSURE: 991600 -30.8898 -167.132 118.105 -168.224 301.639 -292.905 74.3458 -551.76 -112.902 PRESSAVG: 991600 95.75 120.064 -35.4569 120.064 115.965 -77.4496 -35.4569 -77.4496 37.6843 GPRESSAVG: 991600 94.5311 112.581 -28.8485 118.217 116.524 -67.5912 -39.2136 -89.3747 33.5012 ENERGY: 991600 2856.4042 12523.8033 6579.2281 266.4906 -121007.9362 1285.4530 0.0000 0.0000 31811.7957 -65684.7614 309.7785 -65463.0344 -65463.1858 308.9610 35.4579 52.6158 457809.3945 83.1332 81.5189 PRESSURE: 991650 -7.82406 -167.318 -64.2353 -167.318 -412.514 338.281 -64.2353 338.281 -67.1634 GPRESSURE: 991650 3.81461 -95.3035 -253.854 -115.706 -442.811 275.443 -141.55 247.102 67.8542 PRESSAVG: 991650 50.697 -116.213 -61.5567 -116.213 158.05 53.9097 -61.5567 53.9097 33.6326 GPRESSAVG: 991650 54.7167 -113.63 -61.0412 -113.915 158.16 49.8898 -63.3288 63.2582 33.0587 ENERGY: 991650 2942.5821 12519.2898 6590.9071 259.1137 -121537.6443 1634.3390 0.0000 0.0000 32147.8289 -65443.5837 313.0507 -65218.8927 -65227.3261 311.4889 -162.5006 -123.7142 457484.3609 80.7931 81.9786 PRESSURE: 991700 170.988 183.683 -100.26 183.683 -49.2092 -191.43 -100.26 -191.43 -193.949 GPRESSURE: 991700 167.632 177.095 -164.491 -53.0021 29.0541 -51.9622 -110.796 -288.119 -225.351 PRESSAVG: 991700 208.873 17.6485 -7.52617 17.6485 140.087 67.7599 -7.52617 67.7599 56.9501 GPRESSAVG: 991700 204.386 18.1471 -10.5524 8.27216 148.843 75.3064 -18.2959 67.1312 52.1505 ENERGY: 991700 2910.8800 12475.4134 6582.9957 268.8134 -121166.6947 1371.7889 0.0000 0.0000 31995.6247 -65561.1786 311.5686 -65337.0134 -65341.4077 311.3030 -24.0567 -9.5552 458825.0036 135.3033 135.1264 PRESSURE: 991750 453.507 -241.465 -182.106 -241.465 290.471 20.9644 -182.106 20.9644 299.752 GPRESSURE: 991750 451.154 -49.6097 -105.417 -364.444 390.717 61.0037 -240.77 -18.7625 208.278 PRESSAVG: 991750 43.9777 0.693814 -190.036 0.693814 -59.0802 24.1096 -190.036 24.1096 -57.4461 GPRESSAVG: 991750 49.624 -4.06371 -192.812 4.63671 -60.0461 14.018 -174.14 29.1577 -63.5911 ENERGY: 991750 2863.4140 12516.8917 6590.0619 267.6951 -121206.5112 1380.1094 0.0000 0.0000 32006.5988 -65581.7403 311.6755 -65360.2909 -65352.8177 311.0376 347.9100 350.0495 458528.9609 -24.1829 -24.6711 PRESSURE: 991800 300.677 30.4994 172.685 30.4994 -238.262 -477.046 172.685 -477.046 -244.246 GPRESSURE: 991800 262.077 204.654 279.337 15.0524 -177.294 -533.803 68.6234 -443.302 -213.951 PRESSAVG: 991800 24.7101 -22.0438 57.316 -22.0438 -55.3739 -74.3222 57.316 -74.3222 37.039 GPRESSAVG: 991800 19.7716 -16.4638 63.233 -23.6903 -57.5926 -67.7057 53.4485 -71.7411 43.1827 ENERGY: 991800 2835.6493 12488.1998 6624.8805 279.5216 -120731.2535 1068.2450 0.0000 0.0000 31898.4066 -65536.3506 310.6219 -65314.3548 -65306.3072 310.2937 -60.6102 -43.0559 458629.9549 2.1251 1.7872 PRESSURE: 991850 121.324 178.968 201.791 178.968 -215.793 -92.8101 201.791 -92.8101 -299.584 GPRESSURE: 991850 181.828 120.954 315.888 313.412 -287.89 -104.05 193.035 -230.761 -203.656 PRESSAVG: 991850 156.061 76.4509 39.0983 76.4509 -168.528 -104.007 39.0983 -104.007 -124.057 GPRESSAVG: 991850 159.655 75.3755 24.6617 81.2932 -166.321 -100.149 45.6957 -104.483 -126.704 ENERGY: 991850 2880.0451 12494.4770 6595.4620 248.0719 -121203.0752 1405.8907 0.0000 0.0000 32108.3096 -65470.8189 312.6659 -65249.6740 -65241.2461 311.0959 -131.3509 -103.2393 458697.2894 -45.5079 -44.4566 PRESSURE: 991900 -30.6437 -1.42218 85.8485 -1.42218 -3.81975 199.796 85.8485 199.796 -129.911 GPRESSURE: 991900 -79.5525 33.5624 16.3867 -69.6609 159.473 105.77 45.9677 101.148 -152.161 PRESSAVG: 991900 63.684 -35.8006 25.5749 -35.8006 256.596 88.3282 25.5749 88.3282 19.3634 GPRESSAVG: 991900 66.6272 -37.2566 42.5474 -46.0642 261.647 75.1145 19.424 91.848 17.6455 ENERGY: 991900 2905.0375 12513.1090 6551.1327 271.5473 -121060.1248 1448.3172 0.0000 0.0000 31895.1239 -65475.8571 310.5899 -65256.6183 -65241.2594 311.1760 -54.7916 -24.0802 458598.2804 113.2143 115.3066 PRESSURE: 991950 -346.02 130.919 135.475 130.919 -274.5 -64.3995 135.475 -64.3995 -30.7286 GPRESSURE: 991950 -279.972 142.57 81.9818 272.604 -250.792 60.1495 135.367 94.3477 -18.5604 PRESSAVG: 991950 -91.1431 -27.0116 47.9028 -27.0116 -6.78671 148.176 47.9028 148.176 31.7211 GPRESSAVG: 991950 -97.0575 -35.5051 44.8747 -19.0946 -5.54313 163.486 48.839 164.872 37.4583 ENERGY: 991950 2844.0043 12664.3699 6515.3701 276.5671 -120691.1459 1027.2875 0.0000 0.0000 31887.4744 -65476.0727 310.5155 -65252.9050 -65255.6557 310.5813 -217.0830 -183.1079 458895.8425 -22.0696 -21.7141 PRESSURE: 992000 19.1589 -101.486 -392.789 -101.486 53.5685 29.3884 -392.789 29.3884 483.891 GPRESSURE: 992000 66.8979 -112.464 -332.305 -87.9508 85.0149 -74.7348 -330.169 77.2491 439.614 PRESSAVG: 992000 19.6611 55.2797 68.2074 55.2797 -261.277 -50.3149 68.2074 -50.3149 -5.08574 GPRESSAVG: 992000 25.6923 60.6707 67.1498 59.2519 -266.787 -54.9666 76.677 -54.9783 -5.55112 TIMING: 992000 CPU: 6931.3, 0.0289114/step Wall: 6931.3, 0.0289114/step, 0.0803095 hours remaining, 81857 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 992000 2893.6177 12622.4567 6614.4466 254.3670 -120949.1691 1311.9723 0.0000 0.0000 31688.6625 -65563.6464 308.5795 -65338.4696 -65350.2336 309.9661 185.5395 197.1756 458299.6212 -82.2339 -82.2152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 992000 WRITING COORDINATES TO DCD FILE AT STEP 992000 WRITING COORDINATES TO RESTART FILE AT STEP 992000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 992000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 992050 177.75 217.885 -134.025 217.885 -391.321 213.895 -134.025 213.895 -145.814 GPRESSURE: 992050 229.308 109.519 -165.079 84.2067 -439.504 130.619 -99.6764 176.662 -99.3444 PRESSAVG: 992050 -105.938 71.7725 -20.9949 71.7725 -112.542 -11.7393 -20.9949 -11.7393 -94.3889 GPRESSAVG: 992050 -104.876 60.5751 -27.4327 65.508 -120.112 -19.8947 -15.8898 -0.241844 -88.4336 ENERGY: 992050 2848.9935 12504.8380 6523.8584 248.2399 -120828.9158 1091.2008 0.0000 0.0000 31885.6694 -65726.1157 310.4979 -65504.7605 -65502.5875 308.9404 -119.7947 -103.1801 458163.5256 -104.2893 -104.4738 PRESSURE: 992100 -779.295 -103.509 -661.397 -103.509 -307.408 -56.4884 -661.397 -56.4884 -251.485 GPRESSURE: 992100 -753.083 -210.357 -507.921 -173.457 -287.687 -13.4006 -564.575 147.924 -265.325 PRESSAVG: 992100 -191.025 -1.82359 -7.21723 -1.82359 -160.694 130.186 -7.21723 130.186 -55.8291 GPRESSAVG: 992100 -195.764 -6.7891 -1.3759 8.40573 -153.615 136.689 -17.222 122.248 -53.5213 ENERGY: 992100 2839.1894 12519.6774 6571.7819 263.7906 -120677.3031 1076.0648 0.0000 0.0000 31773.8351 -65632.9638 309.4089 -65410.9759 -65416.5230 309.5422 -446.0626 -435.3653 458223.1937 -135.8497 -134.3000 PRESSURE: 992150 28.7202 109.949 149.423 109.949 -84.6656 30.3549 149.423 30.3549 -257.217 GPRESSURE: 992150 161.728 3.62254 213.179 208.515 -103.41 89.676 251.761 -32.4405 -306.835 PRESSAVG: 992150 0.439268 48.8931 9.23485 48.8931 66.5241 -126.619 9.23485 -126.619 -77.6705 GPRESSAVG: 992150 -5.15961 58.3889 10.5587 31.2429 67.3467 -122.9 12.2998 -132.829 -75.2936 ENERGY: 992150 2866.6181 12476.6610 6571.8909 277.2599 -120689.7872 1164.5243 0.0000 0.0000 31859.0082 -65473.8246 310.2383 -65246.6318 -65269.9423 309.4438 -104.3874 -82.8391 457591.8617 -3.5691 -4.3689 PRESSURE: 992200 -183.682 71.0706 -1.73405 71.0706 -291.794 -326.857 -1.73405 -326.857 -287.609 GPRESSURE: 992200 -201.848 66.9414 11.6086 -62.1753 -258.345 -342.193 14.0606 -352.028 -232.381 PRESSAVG: 992200 -201.95 41.6689 135.99 41.6689 -216.604 -76.9264 135.99 -76.9264 14.955 GPRESSAVG: 992200 -191.913 45.0292 123.126 42.4348 -216.004 -89.0267 144.759 -78.1264 12.0569 ENERGY: 992200 2902.6516 12593.0977 6600.8554 260.9112 -120908.1201 1265.8853 0.0000 0.0000 31856.5058 -65428.2131 310.2139 -65204.7518 -65212.5440 310.3577 -254.3617 -230.8580 457219.5423 -134.5331 -131.9533 PRESSURE: 992250 50.7835 68.1795 -135.164 68.1795 150.618 -90.4698 -135.164 -90.4698 55.4824 GPRESSURE: 992250 95.449 106.024 -144.327 99.5007 117.207 -82.0013 -97.7816 -103.847 102.499 PRESSAVG: 992250 258.661 51.6909 16.8552 51.6909 17.8412 -75.421 16.8552 -75.421 -19.093 GPRESSAVG: 992250 256.376 50.1572 28.7725 58.7624 11.3834 -74.0334 13.4541 -77.5132 -20.2519 ENERGY: 992250 2883.3695 12566.2996 6615.9390 251.2917 -121176.8856 1409.8864 0.0000 0.0000 32004.7743 -65445.3252 311.6577 -65224.2297 -65223.4703 311.1224 85.6280 105.0515 456713.1463 85.8031 82.5023 PRESSURE: 992300 -140.324 17.3541 89.8373 17.3541 -183.631 53.3467 89.8373 53.3467 183.989 GPRESSURE: 992300 -112.653 29.9892 88.309 90.7091 -136.449 195.924 102.504 3.91733 207.71 PRESSAVG: 992300 -95.2693 -105.722 -60.7229 -105.722 86.0161 -58.765 -60.7229 -58.765 30.1211 GPRESSAVG: 992300 -99.7121 -102.06 -63.759 -105.796 86.6675 -58.5777 -60.762 -45.5874 34.486 ENERGY: 992300 2885.0669 12543.2743 6625.4730 260.7372 -120890.3479 1244.2445 0.0000 0.0000 31958.1619 -65373.3901 311.2038 -65149.7960 -65157.8207 311.7257 -46.6552 -13.7973 456983.8617 6.9560 7.1471 PRESSURE: 992350 66.9568 119.398 376.481 119.398 -221.954 29.3101 376.481 29.3101 -37.8737 GPRESSURE: 992350 133.017 23.7207 357.378 -33.7573 -111.093 125.76 243.255 -34.8721 -118.097 PRESSAVG: 992350 46.4716 18.0755 69.8819 18.0755 -54.9048 97.1372 69.8819 97.1372 43.8943 GPRESSAVG: 992350 46.6448 10.9777 76.7313 16.9244 -48.3858 91.0354 71.8839 80.709 38.7514 ENERGY: 992350 2877.5532 12498.8517 6613.1773 267.3116 -120908.5360 1152.3500 0.0000 0.0000 31999.2592 -65500.0330 311.6040 -65280.0148 -65270.5348 311.6914 -64.2904 -32.0574 457736.9265 11.8204 12.3368 LDB: TIME 6949.71 LOAD: AVG 2.66621 MAX 2.81239 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.811286 LDB: TIME 6949.71 LOAD: AVG 2.66621 MAX 2.71882 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.811286 PRESSURE: 992400 -378.728 -170.204 -168.157 -170.204 -305.378 90.299 -168.157 90.299 -355.893 GPRESSURE: 992400 -261.546 -80.0686 -57.3201 -107.589 -412.654 112.707 -124.358 -16.2522 -307.896 PRESSAVG: 992400 48.2251 5.39944 46.6646 5.39944 9.21532 -78.0558 46.6646 -78.0558 -54.6716 GPRESSAVG: 992400 49.5251 19.4358 43.6028 8.58865 1.34972 -67.2837 58.2449 -80.8907 -47.3426 ENERGY: 992400 2889.3657 12542.7439 6644.4874 260.9692 -120902.7314 1150.4090 0.0000 0.0000 31854.0230 -65560.7333 310.1897 -65338.8030 -65340.4094 310.6441 -346.6662 -327.3654 457735.3524 0.9229 1.1774 PRESSURE: 992450 105.726 -19.3199 39.0531 -19.3199 -267.509 -237.324 39.0531 -237.324 13.0378 GPRESSURE: 992450 130.332 4.56651 56.376 -200.913 -112.225 -210.754 83.2717 -125.045 -114.033 PRESSAVG: 992450 -242.289 -26.0602 -75.7483 -26.0602 -68.5048 14.0194 -75.7483 14.0194 38.6778 GPRESSAVG: 992450 -248.665 -34.1584 -77.0281 -36.6181 -59.1724 9.9362 -81.2774 15.5564 34.5399 ENERGY: 992450 2900.1592 12418.2370 6567.7965 284.2835 -120977.7427 1355.9896 0.0000 0.0000 31797.6738 -65653.6031 309.6410 -65430.7735 -65435.1974 310.1313 -49.5816 -31.9754 457614.8651 -90.7052 -91.0990 PRESSURE: 992500 -162.822 49.3839 38.2863 49.3839 -3.1887 5.59245 38.2863 5.59245 119.387 GPRESSURE: 992500 -195.662 -56.1681 -6.54683 16.1646 75.3971 110.079 110.037 -65.5966 180.311 PRESSAVG: 992500 -76.6573 -80.7138 111.083 -80.7138 81.6811 -2.26262 111.083 -2.26262 -49.8811 GPRESSAVG: 992500 -73.8529 -72.3913 97.8067 -77.1208 77.9077 -2.25072 118.212 -6.75842 -49.5868 TIMING: 992500 CPU: 6945.88, 0.0291611/step Wall: 6945.88, 0.0291611/step, 0.0769528 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: 992500 2853.1965 12420.3756 6629.4464 264.9797 -120798.3370 1137.9029 0.0000 0.0000 31899.1581 -65593.2780 310.6292 -65374.1888 -65363.6582 310.3227 -15.5411 20.0155 458129.3802 -14.9524 -15.1773 PRESSURE: 992550 -687.655 -164.042 -89.4431 -164.042 -728.255 39.648 -89.4431 39.648 -222.292 GPRESSURE: 992550 -583.882 -41.275 -129.644 -115.286 -778.98 18.1501 61.7453 -0.0469074 -236.476 PRESSAVG: 992550 -36.2601 -29.0464 -35.5558 -29.0464 -92.5822 -101.273 -35.5558 -101.273 -68.6648 GPRESSAVG: 992550 -38.23 -30.2369 -21.1648 -26.0387 -97.3776 -104.182 -23.6332 -99.7156 -65.6579 ENERGY: 992550 2864.4089 12515.3806 6579.4246 260.1829 -120955.4869 1282.5496 0.0000 0.0000 31976.2597 -65477.2806 311.3800 -65256.3722 -65251.8246 310.4718 -546.0674 -533.1125 459062.6215 -65.8357 -67.0885 PRESSURE: 992600 104.098 45.0295 -143.566 45.0295 596.148 106.469 -143.566 106.469 1.1564 GPRESSURE: 992600 187.172 -69.3573 -80.4607 39.8741 540.892 198.623 -242.377 -1.52904 83.8315 PRESSAVG: 992600 -46.2364 -31.7752 -49.3689 -31.7752 43.9204 47.6643 -49.3689 47.6643 121.003 GPRESSAVG: 992600 -46.4989 -39.0312 -44.7918 -32.912 56.5003 49.7626 -58.1235 43.9113 109.554 ENERGY: 992600 2906.9073 12447.2682 6558.5852 245.3468 -120955.7787 1287.5797 0.0000 0.0000 32057.3418 -65452.7496 312.1696 -65230.7214 -65226.1215 311.4109 233.8008 270.6319 458005.2984 39.5624 39.8518 PRESSURE: 992650 -332.517 -132.846 331.489 -132.846 -221.411 -69.7694 331.489 -69.7694 -411.563 GPRESSURE: 992650 -443.213 -76.0308 552.131 -147.066 -175.574 -20.0136 265.88 -96.0712 -273.769 PRESSAVG: 992650 -87.2967 32.4062 45.5192 32.4062 1.91318 -43.6881 45.5192 -43.6881 -83.3824 GPRESSAVG: 992650 -89.9277 43.9499 38.057 24.7247 -12.2633 -43.2776 39.1546 -21.1776 -71.4038 ENERGY: 992650 2951.7219 12524.0179 6534.9589 269.1216 -120804.1520 1162.8288 0.0000 0.0000 31784.7862 -65576.7167 309.5155 -65353.4909 -65349.9107 310.2303 -321.8303 -297.5188 457518.8274 -56.2553 -57.8649 PRESSURE: 992700 -221.196 -1.73795 -75.5968 -1.73795 109.395 -227.56 -75.5968 -227.56 -2.04999 GPRESSURE: 992700 -119.755 7.11636 112.237 -4.2576 134.585 -179.814 -35.7087 -39.4842 -92.4617 PRESSAVG: 992700 -79.0714 53.2731 55.9043 53.2731 -159.733 26.3307 55.9043 26.3307 11.6686 GPRESSAVG: 992700 -79.9698 60.3931 47.4631 60.0945 -154.739 31.6988 70.8148 13.782 5.91894 ENERGY: 992700 2863.5685 12573.2516 6554.0036 249.9135 -120796.2549 1138.3367 0.0000 0.0000 31965.0990 -65452.0819 311.2713 -65229.5872 -65225.8071 310.4743 -37.9503 -25.8774 457839.6619 -75.7119 -76.2633 PRESSURE: 992750 -101.133 -57.9923 -107.07 -57.9923 58.7236 184.193 -107.07 184.193 619.193 GPRESSURE: 992750 57.1955 -114.921 -29.5035 -208.117 11.959 28.1343 -333.962 242.159 613.953 PRESSAVG: 992750 -60.9548 22.4779 0.301433 22.4779 102.619 -30.4584 0.301433 -30.4584 -21.924 GPRESSAVG: 992750 -58.7834 7.59013 16.8069 25.5737 100.466 -30.4988 -12.6861 -20.7373 -22.2905 ENERGY: 992750 2969.1180 12485.2686 6581.7977 268.5136 -120969.0564 1492.3263 0.0000 0.0000 31738.2880 -65433.7443 309.0627 -65209.2371 -65211.4178 311.1860 192.2613 227.7026 457424.2415 6.5802 6.4640 PRESSURE: 992800 -199.384 57.2903 64.9286 57.2903 -49.6688 61.2059 64.9286 61.2059 182.373 GPRESSURE: 992800 -198.354 -79.3308 163.531 119.672 -18.9702 -13.7146 -36.2077 -43.1372 232.069 PRESSAVG: 992800 -22.7449 41.9457 28.638 41.9457 -113.22 62.1272 28.638 62.1272 18.6379 GPRESSAVG: 992800 -24.5892 50.9402 19.3857 30.3858 -116.685 62.4986 29.0618 56.5332 13.2944 ENERGY: 992800 2916.1819 12518.0951 6567.9900 251.4527 -120962.3844 1300.2916 0.0000 0.0000 31831.7428 -65576.6304 309.9727 -65351.4647 -65359.0410 310.2516 -22.2267 4.9150 457586.9965 -39.1089 -42.6598 PRESSURE: 992850 -322.436 -196.226 -43.5361 -196.226 337.713 -82.386 -43.5361 -82.386 -281.096 GPRESSURE: 992850 -239.531 -184.921 -94.889 -89.3955 312.703 -176.706 -5.89688 -175.134 -272.639 PRESSAVG: 992850 -96.4694 -7.43205 -53.6239 -7.43205 42.1544 -43.0711 -53.6239 -43.0711 30.8477 GPRESSAVG: 992850 -103.174 -4.1081 -60.8058 -3.22184 47.5923 -49.6623 -50.0357 -41.5455 32.2875 ENERGY: 992850 2965.8508 12538.9001 6565.7958 254.7762 -120913.5134 1308.7273 0.0000 0.0000 31763.0104 -65516.4527 309.3034 -65292.2486 -65299.1423 310.4342 -88.6065 -66.4891 457678.7437 -7.8224 -7.7647 PRESSURE: 992900 -313.076 -105.706 9.24431 -105.706 244.534 195.053 9.24431 195.053 106.068 GPRESSURE: 992900 -369.179 -183.229 -46.6157 3.32649 419.129 216.09 51.6183 242.899 120.97 PRESSAVG: 992900 -239.681 -1.11499 -20.2362 -1.11499 42.1521 -91.7704 -20.2362 -91.7704 27.0869 GPRESSAVG: 992900 -236.634 -8.1829 -15.3739 8.08945 39.3481 -87.9506 -26.4269 -93.4863 22.7991 ENERGY: 992900 2881.7832 12486.6862 6626.0345 264.3858 -120873.7659 1160.6930 0.0000 0.0000 31814.4579 -65639.7254 309.8044 -65413.3938 -65426.1671 309.5887 12.5088 56.9736 457832.4423 -56.8141 -58.1624 PRESSURE: 992950 105.066 -71.4133 228.02 -71.4133 264.259 201.427 228.02 201.427 -268.191 GPRESSURE: 992950 106.306 -84.8603 150.486 -45.0171 296.254 90.9671 282.164 369.368 -197.133 PRESSAVG: 992950 -194.845 -54.6535 -0.419583 -54.6535 59.4885 -132.838 -0.419583 -132.838 161.099 GPRESSAVG: 992950 -203.754 -54.0859 3.13769 -63.0219 64.8976 -133.152 4.80996 -125.425 163.702 ENERGY: 992950 2934.0988 12373.0078 6531.1851 280.2164 -120994.2836 1382.7178 0.0000 0.0000 31855.3085 -65637.7493 310.2022 -65419.4552 -65402.4934 309.2289 33.7116 68.4753 458154.3587 8.5808 8.2817 WRITING COORDINATES TO DCD FILE AT STEP 993000 WRITING COORDINATES TO RESTART FILE AT STEP 993000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 993000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 993000 -727.59 -305.025 318.098 -305.025 -84.3577 190.446 318.098 190.446 227.707 GPRESSURE: 993000 -617.144 -102.198 308.021 -210.477 -70.9866 -8.07748 217.633 348.993 206.431 PRESSAVG: 993000 -49.3775 -92.1828 60.7748 -92.1828 -40.6141 2.1861 60.7748 2.1861 -73.2604 GPRESSAVG: 993000 -43.2957 -87.03 54.2335 -92.6916 -46.6649 6.93674 60.0328 -5.33454 -79.1573 TIMING: 993000 CPU: 6960.36, 0.0289605/step Wall: 6960.36, 0.0289605/step, 0.0724012 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: 993000 2937.7424 12376.2887 6552.3914 270.7053 -120952.2911 1245.0919 0.0000 0.0000 31771.1646 -65798.9068 309.3828 -65577.1151 -65574.6275 309.5715 -194.7468 -160.5668 458575.6109 -54.4173 -56.3726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 993000 PRESSURE: 993050 -976.008 37.9899 -90.8317 37.9899 -660.409 -416.107 -90.8317 -416.107 -564.735 GPRESSURE: 993050 -967.16 -135.817 -43.1338 162.366 -560.905 -424.749 -116.753 -327.573 -603.352 PRESSAVG: 993050 -38.2746 30.078 -165.654 30.078 63.6458 -139.89 -165.654 -139.89 -49.6685 GPRESSAVG: 993050 -39.7343 38.7966 -175.068 31.4059 61.8073 -143.053 -154.821 -134.968 -47.5037 ENERGY: 993050 2887.0583 12632.3823 6514.1543 246.5584 -120748.7698 1144.2581 0.0000 0.0000 31795.3448 -65529.0135 309.6183 -65308.2145 -65306.4729 309.4811 -733.7172 -710.4725 458569.4819 -8.0991 -8.4769 PRESSURE: 993100 -79.8214 234.85 -378.006 234.85 194.59 -39.1865 -378.006 -39.1865 -15.3647 GPRESSURE: 993100 -114.738 239.73 -282.915 194.373 230.711 -51.966 -290.058 42.8015 16.2504 PRESSAVG: 993100 -142.861 104.238 -39.5793 104.238 49.7457 -57.9188 -39.5793 -57.9188 -28.5277 GPRESSAVG: 993100 -145.75 93.8269 -26.6082 107.46 55.9419 -51.2155 -48.5669 -51.1105 -29.1117 ENERGY: 993100 2891.8958 12423.5738 6549.7532 256.0358 -120902.4640 1277.8650 0.0000 0.0000 31756.0073 -65747.3332 309.2352 -65527.1000 -65516.4984 310.4058 33.1346 44.0746 458449.1324 -40.5476 -39.6400 PRESSURE: 993150 -113.308 -1.0684 -289.395 -1.0684 -158.677 -117.746 -289.395 -117.746 46.7771 GPRESSURE: 993150 -158.481 77.1299 -289.663 203.17 -114.552 -182.47 -443.058 -48.8157 95.8474 PRESSAVG: 993150 -53.8898 49.9088 -140.627 49.9088 54.4044 26.6286 -140.627 26.6286 -6.02735 GPRESSAVG: 993150 -60.5908 47.9344 -146.479 50.9666 52.3095 10.2771 -134.986 19.6064 -3.29168 ENERGY: 993150 2906.2999 12375.6675 6610.4653 244.4534 -121540.4839 1630.5487 0.0000 0.0000 31873.9069 -65899.1422 310.3833 -65677.7659 -65674.7493 309.4302 -75.0693 -59.0619 457240.2693 -1.8376 -3.8577 PRESSURE: 993200 340.244 99.2368 -48.8103 99.2368 307.28 -64.6063 -48.8103 -64.6063 134.672 GPRESSURE: 993200 407.133 -140.295 -69.7398 168.762 246.37 -67.9697 -100.493 -40.7224 241.889 PRESSAVG: 993200 39.7515 97.1554 -142.852 97.1554 222.545 15.0037 -142.852 15.0037 71.0921 GPRESSAVG: 993200 37.997 99.1144 -138.428 96.4067 213.713 18.8478 -142.496 23.1789 73.4162 ENERGY: 993200 2817.5350 12304.2886 6541.5918 255.9926 -121459.1950 1621.2580 0.0000 0.0000 31981.6530 -65936.8760 311.4326 -65718.7612 -65707.8265 309.9029 260.7320 298.4640 457948.1432 111.1297 108.3753 PRESSURE: 993250 -176.375 181.292 151.08 181.292 335.584 272.954 151.08 272.954 26.5926 GPRESSURE: 993250 -105.159 254.472 61.8985 107.562 363.092 323.133 256.826 320.2 25.4092 PRESSAVG: 993250 175.803 34.505 -90.7437 34.505 111.364 34.6922 -90.7437 34.6922 -86.6902 GPRESSAVG: 993250 185.425 41.6724 -83.4235 31.8643 105.533 37.5204 -93.3704 17.527 -89.7918 ENERGY: 993250 2838.0278 12463.3297 6518.1190 259.4234 -121310.0547 1474.2608 0.0000 0.0000 31844.2851 -65912.6090 310.0949 -65694.6767 -65683.3919 309.3711 61.9341 94.4474 457976.7416 66.8255 67.0552 PRESSURE: 993300 612.035 292.117 242.35 292.117 -157.158 72.7909 242.35 72.7909 120.06 GPRESSURE: 993300 518.773 208.725 156.947 180.784 -100.141 40.6234 116.49 114.537 160.76 PRESSAVG: 993300 48.0989 -4.62593 24.2985 -4.62593 -61.8951 -29.2912 24.2985 -29.2912 54.3885 GPRESSAVG: 993300 33.8631 -6.88889 9.48487 -8.1445 -50.1563 -25.7235 18.9033 -23.2815 54.2227 ENERGY: 993300 2834.2069 12549.2902 6481.2891 263.0583 -121006.2303 1259.5950 0.0000 0.0000 31737.3968 -65881.3940 309.0540 -65656.1097 -65674.8195 308.9680 191.6458 193.1308 458773.6651 13.5308 12.6432 PRESSURE: 993350 -1.16079 -26.7724 364.731 -26.7724 395.243 -255.267 364.731 -255.267 260.101 GPRESSURE: 993350 71.5946 -198.468 334.912 13.6158 288.488 -275.253 398.971 -336.368 381.502 PRESSAVG: 993350 43.3498 -71.0999 43.2922 -71.0999 -66.0432 -3.0881 43.2922 -3.0881 3.72094 GPRESSAVG: 993350 50.7356 -60.5755 42.636 -74.052 -76.3049 -22.2103 55.5841 -0.34799 1.40597 ENERGY: 993350 2931.3224 12377.2073 6509.2798 259.4267 -121111.7070 1358.6531 0.0000 0.0000 31617.2144 -66058.6034 307.8837 -65838.4814 -65833.0797 309.1176 218.0610 247.1948 458196.7849 -6.3242 -8.0544 PRESSURE: 993400 -127.488 93.3274 120.125 93.3274 -227.499 -58.9651 120.125 -58.9651 275.796 GPRESSURE: 993400 -49.4797 108.181 100.34 36.6251 -223.062 -41.6762 111.602 -66.3344 255.834 PRESSAVG: 993400 115.266 62.5905 89.8585 62.5905 75.2969 -27.6044 89.8585 -27.6044 42.736 GPRESSAVG: 993400 107.826 56.1393 83.8271 65.126 74.9876 -14.5434 89.4698 -28.1678 47.8277 ENERGY: 993400 2876.0002 12410.1990 6571.3330 270.3589 -120951.3755 1179.8789 0.0000 0.0000 31639.2332 -66004.3722 308.0981 -65786.2305 -65776.5661 309.4638 -26.3970 -5.5689 458368.6092 77.7662 76.8804 PRESSURE: 993450 436.992 -261.661 -268.994 -261.661 150.089 -38.0867 -268.994 -38.0867 -141.112 GPRESSURE: 993450 476.352 -76.3657 -208.728 -271.465 120.895 68.7194 -347.26 -140.359 -62.2803 PRESSAVG: 993450 56.3876 -19.9205 -31.3339 -19.9205 35.1741 -22.8554 -31.3339 -22.8554 -68.5551 GPRESSAVG: 993450 47.5341 -27.9904 -23.9386 -13.8407 35.5278 -25.5084 -27.3353 -17.7948 -65.0094 ENERGY: 993450 2840.3224 12410.5449 6525.8092 268.2234 -121431.6119 1671.2673 0.0000 0.0000 31644.2737 -66071.1710 308.1472 -65849.7962 -65853.9821 308.3383 148.6565 178.3222 458879.4668 7.6689 6.0175 PRESSURE: 993500 11.5043 179.586 179.744 179.586 -210.666 -376.393 179.744 -376.393 -197.176 GPRESSURE: 993500 -10.9277 245.769 33.3394 169.812 -138.397 -424.716 135.29 -442.922 -159.407 PRESSAVG: 993500 4.32051 -29.0223 62.0806 -29.0223 -82.0016 -88.5109 62.0806 -88.5109 -32.2161 GPRESSAVG: 993500 7.88754 -32.006 66.7073 -28.3973 -80.9814 -94.5766 58.0039 -95.4146 -33.1031 TIMING: 993500 CPU: 6974.86, 0.0289975/step Wall: 6974.86, 0.0289976/step, 0.0684664 hours remaining, 81665 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 993500 2852.9706 12255.6868 6590.9000 261.7999 -121147.5927 1471.3436 0.0000 0.0000 31780.1276 -65934.7642 309.4701 -65714.9483 -65714.0254 308.8965 -132.1125 -102.9106 458616.0284 -36.6324 -35.3990 PRESSURE: 993550 -477.862 242.743 172.522 242.743 -65.673 254.349 172.522 254.349 273.205 GPRESSURE: 993550 -393.809 183.034 62.368 154.74 6.25241 166.101 59.7242 132.883 211.443 PRESSAVG: 993550 -130.573 107.043 40.8685 107.043 -221.033 -80.4848 40.8685 -80.4848 -25.9341 GPRESSAVG: 993550 -129.02 116.228 35.448 101.006 -218.636 -79.8139 36.9791 -89.8071 -21.1378 ENERGY: 993550 2862.0670 12413.0718 6535.3014 247.6863 -120778.2581 1145.5226 0.0000 0.0000 31604.8316 -65969.7775 307.7631 -65749.5163 -65748.0565 307.9034 -90.1100 -58.7043 458722.6454 -125.8468 -122.9314 PRESSURE: 993600 -53.8156 24.4592 -134.57 24.4592 -277.55 74.2511 -134.57 74.2511 208.626 GPRESSURE: 993600 42.8959 121.731 -32.4686 43.5699 -170.811 66.8826 -88.899 99.3496 119.516 PRESSAVG: 993600 -125.753 54.3438 -4.05498 54.3438 -17.9916 80.5343 -4.05498 80.5343 11.2973 GPRESSAVG: 993600 -122.737 61.1937 0.12032 55.0238 -19.6893 84.7885 -3.13717 85.1058 7.03279 ENERGY: 993600 2893.1185 12449.6171 6491.8471 259.6259 -121149.4973 1500.2872 0.0000 0.0000 31667.6315 -65887.3701 308.3747 -65661.8894 -65677.0168 308.5473 -40.9134 -2.7997 458270.8757 -44.1490 -45.1311 PRESSURE: 993650 -284.653 117.375 128.634 117.375 317.492 266.626 128.634 266.626 46.2714 GPRESSURE: 993650 -267.197 108.963 41.6372 133.874 417.309 378.826 47.1538 85.8014 14.6064 PRESSAVG: 993650 -116.245 89.3008 -60.1178 89.3008 -184.283 57.7762 -60.1178 57.7762 13.7929 GPRESSAVG: 993650 -118.655 85.8802 -67.0357 100.45 -183.807 62.5962 -53.4919 62.0068 11.3864 ENERGY: 993650 2876.6901 12416.1355 6519.0203 268.1201 -120736.7946 979.5394 0.0000 0.0000 31695.4537 -65981.8355 308.6456 -65759.6234 -65758.2047 308.4730 26.3698 54.9059 457746.8614 -95.5782 -97.0252 PRESSURE: 993700 193.025 85.9541 262.109 85.9541 62.8481 47.9887 262.109 47.9887 348.448 GPRESSURE: 993700 263.359 -109.317 243.579 -77.189 123.746 68.7183 327.858 -24.0565 328.683 PRESSAVG: 993700 -186.617 -104.427 42.875 -104.427 -79.6048 -42.6352 42.875 -42.6352 33.564 GPRESSAVG: 993700 -189.763 -103.233 43.7915 -112.323 -80.9383 -39.1174 40.2052 -48.3804 39.3775 ENERGY: 993700 2870.4532 12437.6518 6505.2014 250.6887 -121114.9780 1258.0292 0.0000 0.0000 31837.8361 -65955.1176 310.0321 -65732.4767 -65734.9460 308.7815 201.4405 238.5958 457760.3346 -77.5525 -77.1079 PRESSURE: 993750 -15.8182 142.564 237.1 142.564 -164.753 -60.8037 237.1 -60.8037 104.358 GPRESSURE: 993750 51.8761 206.97 249.508 11.8792 -78.1833 -34.4655 231.478 -38.7646 81.2346 PRESSAVG: 993750 12.6573 -116.517 26.6763 -116.517 68.5064 -90.6111 26.6763 -90.6111 -79.7475 GPRESSAVG: 993750 15.8974 -112.089 28.0879 -120.203 76.1491 -96.2822 26.815 -96.5533 -80.001 ENERGY: 993750 2929.5304 12400.4096 6499.8903 260.7062 -121065.2383 1339.7492 0.0000 0.0000 31794.6912 -65840.2614 309.6119 -65623.1538 -65605.4881 309.7526 -25.4042 18.3091 458192.8021 0.4721 4.0152 PRESSURE: 993800 -31.6862 -121.613 35.8404 -121.613 -198.688 56.3002 35.8404 56.3002 151.664 GPRESSURE: 993800 -33.5749 -113.534 160.573 -201.328 -80.8398 41.8842 -4.23571 245.593 110.687 PRESSAVG: 993800 -1.88499 -50.8649 15.0091 -50.8649 -135.544 156.84 15.0091 156.84 61.9232 GPRESSAVG: 993800 -3.56382 -56.1436 22.4294 -52.1436 -137.496 162.324 10.406 163.498 62.8 ENERGY: 993800 2857.6227 12520.0543 6506.8130 258.8830 -121128.4294 1350.3068 0.0000 0.0000 31885.5607 -65749.1889 310.4968 -65526.4351 -65532.4732 309.5628 -26.2370 -1.2427 458356.9840 -25.1687 -26.0866 PRESSURE: 993850 -144.864 -143.074 -73.465 -143.074 -353.422 14.5664 -73.465 14.5664 -151.76 GPRESSURE: 993850 -170.723 -20.4566 -72.5724 -69.0799 -190.507 8.83947 -54.0827 69.7482 -184.776 PRESSAVG: 993850 10.9182 53.6319 -48.2913 53.6319 29.7319 -68.309 -48.2913 -68.309 -98.9733 GPRESSAVG: 993850 20.6001 43.4934 -54.1129 62.8454 21.387 -58.0094 -46.6432 -70.895 -98.0502 ENERGY: 993850 2810.1626 12587.9563 6468.7007 245.1448 -121017.3634 1386.3795 0.0000 0.0000 31933.4351 -65585.5844 310.9630 -65364.4905 -65365.6236 310.1814 -216.6820 -182.0018 459472.0653 -19.4411 -18.6877 PRESSURE: 993900 174.781 114.049 -282.257 114.049 270.576 -166.266 -282.257 -166.266 48.3306 GPRESSURE: 993900 222.117 157.565 -271.018 93.0146 323.954 -159.144 -180.815 -190.316 56.3697 PRESSAVG: 993900 -124.368 -199.003 -29.6592 -199.003 -6.69177 3.33251 -29.6592 3.33251 46.3616 GPRESSAVG: 993900 -120.671 -189.444 -27.0799 -192.526 -7.21889 -12.8574 -26.7087 1.20103 43.7384 ENERGY: 993900 2891.5422 12455.4599 6554.9107 271.2155 -120995.5690 1426.3759 0.0000 0.0000 31858.8867 -65537.1780 310.2371 -65317.0874 -65311.2054 310.4242 164.5625 200.8134 459493.3908 -28.2328 -28.0507 PRESSURE: 993950 -146.461 25.0753 176.586 25.0753 -212.839 200.243 176.586 200.243 -350.44 GPRESSURE: 993950 20.5508 59.6915 135.379 -12.2621 -215.996 204.57 187.191 245.097 -389.497 PRESSAVG: 993950 48.3899 33.8024 -3.41551 33.8024 -85.6231 45.6623 -3.41551 45.6623 -28.4519 GPRESSAVG: 993950 35.0354 20.8929 3.34378 35.0211 -80.3108 51.1804 5.56821 58.0216 -18.0574 ENERGY: 993950 2854.1686 12472.5237 6564.6243 273.8258 -121112.4791 1323.8478 0.0000 0.0000 32031.9922 -65591.4967 311.9227 -65364.3868 -65381.8277 310.8081 -236.5799 -194.9808 459672.2192 -21.8950 -21.1110 WRITING COORDINATES TO DCD FILE AT STEP 994000 WRITING COORDINATES TO RESTART FILE AT STEP 994000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 994000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 994000 -239.244 -238.108 -268.385 -238.108 -557.058 55.138 -268.385 55.138 177.655 GPRESSURE: 994000 -142.217 -117.272 -118.103 -227.218 -534.465 -4.82197 -351.573 -0.659851 118.581 PRESSAVG: 994000 -164.622 -10.6175 166.868 -10.6175 -138.87 -58.2455 166.868 -58.2455 -92.9289 GPRESSAVG: 994000 -151.967 -13.5547 155.482 -4.75165 -151.909 -50.0584 161.919 -69.2743 -96.018 TIMING: 994000 CPU: 6989.31, 0.0288841/step Wall: 6989.31, 0.0288841/step, 0.0641868 hours remaining, 81814 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 994000 2860.0929 12456.8362 6589.3916 269.5326 -120794.0266 1063.5293 0.0000 0.0000 31832.0421 -65722.6018 309.9757 -65503.9036 -65487.9664 309.8775 -206.2156 -186.0337 460021.9346 -132.1401 -133.2980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 994000 PRESSURE: 994050 -17.8906 -79.0915 -85.0753 -79.0915 167.455 190.755 -85.0753 190.755 236.545 GPRESSURE: 994050 70.7217 23.703 -231.497 -32.4981 40.8264 216.96 -34.5119 225.771 356.343 PRESSAVG: 994050 -172.987 49.1704 -68.6442 49.1704 -74.9222 20.1771 -68.6442 20.1771 87.6953 GPRESSAVG: 994050 -167.272 59.2983 -62.5091 43.8 -79.4018 5.82015 -62.3229 22.3479 93.5271 ENERGY: 994050 2918.5444 12556.4810 6543.9072 274.5125 -121217.2596 1426.1638 0.0000 0.0000 31774.3291 -65723.3216 309.4137 -65500.0785 -65503.5312 309.0806 128.7030 155.9637 459069.5168 -53.4048 -51.0488 PRESSURE: 994100 -184.505 -39.21 150.638 -39.21 -31.817 83.8402 150.638 83.8402 -434.01 GPRESSURE: 994100 -242.522 -42.4662 123.131 -27.2801 42.9707 -7.75016 234.078 114.28 -342.903 PRESSAVG: 994100 141.105 0.722396 94.9752 0.722396 -132.303 3.56042 94.9752 3.56042 53.8315 GPRESSAVG: 994100 138.287 7.08507 92.3642 2.33917 -126.659 9.38934 92.4811 7.51567 56.9797 ENERGY: 994100 2960.2589 12387.7502 6535.3337 266.9905 -121135.2475 1306.4947 0.0000 0.0000 31891.1922 -65787.2272 310.5517 -65571.1633 -65548.1970 309.4991 -216.7772 -180.8182 459187.0194 20.8777 22.8695 PRESSURE: 994150 21.9289 5.38704 109.213 5.38704 -351.67 -158.307 109.213 -158.307 -379.208 GPRESSURE: 994150 61.2905 -13.3117 141.414 43.405 -262.485 -324.371 65.7449 -142.918 -443.787 PRESSAVG: 994150 -106.066 -111.553 10.8477 -111.553 -40.6165 6.78913 10.8477 6.78913 -56.2223 GPRESSAVG: 994150 -102.673 -108.088 10.3192 -113.837 -35.8021 -1.71605 7.51067 8.95129 -62.1374 ENERGY: 994150 2907.0307 12480.7615 6515.5792 270.1947 -120953.3145 1066.1538 0.0000 0.0000 31802.5926 -65911.0019 309.6889 -65688.1851 -65689.7411 308.9449 -236.3163 -214.9940 458521.8672 -67.6349 -66.8708 PRESSURE: 994200 -93.0573 176.727 131.633 176.727 -147.051 117.474 131.633 117.474 -197.085 GPRESSURE: 994200 -89.8474 120.482 5.73686 175.693 -126.345 117.559 47.4663 4.54035 -174.081 PRESSAVG: 994200 49.9459 -57.8121 -94.8396 -57.8121 -84.4153 24.6195 -94.8396 24.6195 25.6669 GPRESSAVG: 994200 47.2028 -64.5567 -102.086 -55.8195 -92.961 31.9079 -94.659 24.3638 35.2015 ENERGY: 994200 2942.8336 12518.7678 6591.6337 257.8873 -121119.0619 1372.4536 0.0000 0.0000 31625.6279 -65809.8580 307.9656 -65591.6249 -65578.3062 308.6950 -145.7312 -130.0910 458962.1721 -2.9342 -3.5189 PRESSURE: 994250 -206.394 -196.828 -129.294 -196.828 -151.752 -70.1915 -129.294 -70.1915 346.921 GPRESSURE: 994250 -122.788 -133.013 -179.427 -204.958 -129.517 -53.7879 -98.5568 -19.2511 346.987 PRESSAVG: 994250 78.0302 31.5038 -47.5848 31.5038 -148.448 -5.32028 -47.5848 -5.32028 1.5077 GPRESSAVG: 994250 83.5293 25.6769 -49.1332 28.2705 -142.129 -8.65887 -48.0963 -14.2758 -5.39661 ENERGY: 994250 2882.5070 12649.6418 6588.0986 270.9132 -121000.5091 1275.6596 0.0000 0.0000 31704.6141 -65629.0748 308.7348 -65408.6349 -65403.1960 309.2796 -3.7417 31.5606 459054.6459 -22.9700 -21.3322 PRESSURE: 994300 0.56585 170.212 61.499 170.212 -78.4796 63.7188 61.499 63.7188 -242.891 GPRESSURE: 994300 62.3476 215.158 119.781 210.347 -74.1748 177.52 6.30226 120.206 -187.378 PRESSAVG: 994300 -30.2413 15.1467 -0.715832 15.1467 -103.577 118.518 -0.715832 118.518 -14.1722 GPRESSAVG: 994300 -28.4532 26.0139 -5.96466 13.2982 -104.486 119.125 -7.06796 124.538 -8.25764 ENERGY: 994300 2900.4672 12694.3602 6571.4972 252.2516 -121138.3974 1202.0243 0.0000 0.0000 31907.7736 -65610.0233 310.7131 -65384.0703 -65397.6806 309.5508 -106.9348 -66.4018 458871.0069 -49.3301 -47.0658 PRESSURE: 994350 -30.2103 28.6083 18.0798 28.6083 -290.773 -208.287 18.0798 -208.287 1050.42 GPRESSURE: 994350 42.9078 -24.9424 154.132 -70.5712 -199.995 -200.479 -75.8077 -294.707 997.002 PRESSAVG: 994350 39.8822 45.8489 148.528 45.8489 -39.7954 55.9515 148.528 55.9515 22.4693 GPRESSAVG: 994350 45.1484 30.2037 153.485 54.8811 -37.4667 57.252 153.639 64.5415 23.676 ENERGY: 994350 2865.1171 12526.4425 6536.6399 271.5626 -121701.9566 1661.6500 0.0000 0.0000 31994.1992 -65846.3453 311.5547 -65624.7349 -65618.3104 310.5324 243.1450 279.9716 457973.4926 7.5187 10.4526 PRESSURE: 994400 592.29 67.502 85.1025 67.502 735.669 -188.61 85.1025 -188.61 401.754 GPRESSURE: 994400 620.027 243.276 47.4826 137.983 646.336 -210.553 5.7788 -189.279 484.528 PRESSAVG: 994400 24.5961 -50.8242 95.086 -50.8242 164.2 25.1953 95.086 25.1953 84.9095 GPRESSAVG: 994400 24.416 -41.3295 88.3365 -64.8508 157.472 15.1402 97.0719 24.3672 89.9187 ENERGY: 994400 2862.1200 12406.9943 6542.5935 259.0095 -121541.9402 1678.3127 0.0000 0.0000 31819.7448 -65973.1653 309.8559 -65752.3754 -65743.7712 308.7837 576.5710 583.6302 457486.2156 91.2352 90.6021 PRESSURE: 994450 58.4201 -172.858 -229.555 -172.858 -237.549 17.2474 -229.555 17.2474 -55.2758 GPRESSURE: 994450 69.626 -120.447 -154.694 -226.788 -143.136 150.673 -182.356 72.6677 -107.931 PRESSAVG: 994450 -107.512 52.397 0.897288 52.397 -148.216 -78.0889 0.897288 -78.0889 42.4069 GPRESSAVG: 994450 -118.813 44.251 -0.222506 55.9414 -149.472 -62.9636 2.61198 -82.7113 46.4652 ENERGY: 994450 2858.9072 12389.6919 6503.2349 254.1726 -121182.5998 1445.6146 0.0000 0.0000 31659.3508 -66071.6278 308.2940 -65850.9719 -65846.3252 307.9309 -78.1348 -60.4801 457603.9853 -71.1068 -73.9401 PRESSURE: 994500 -468.698 100.944 3.37989 100.944 -30.6468 401.963 3.37989 401.963 133.162 GPRESSURE: 994500 -379.234 177.466 -46.2178 8.56327 -15.1841 401.665 -28.316 377.363 83.0479 PRESSAVG: 994500 -262.79 35.4339 -15.1675 35.4339 55.7041 54.1795 -15.1675 54.1795 -62.0336 GPRESSAVG: 994500 -255.777 46.1837 -14.4691 28.3393 57.7035 53.1535 -16.6384 53.2869 -63.7497 TIMING: 994500 CPU: 7003.74, 0.0288758/step Wall: 7003.74, 0.0288758/step, 0.060158 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: 994500 2901.0556 12437.1024 6542.4742 298.1560 -121199.2601 1365.1360 0.0000 0.0000 31579.7060 -66075.6298 307.5184 -65853.8354 -65855.1710 307.8290 -122.0607 -103.7901 458734.6963 -89.7066 -87.2743 PRESSURE: 994550 -426.812 -9.0055 144.909 -9.0055 4.36981 -33.7304 144.909 -33.7304 455.853 GPRESSURE: 994550 -461.876 15.4597 74.5494 -124.094 62.3809 55.6186 31.7159 -157.831 453.164 PRESSAVG: 994550 -116.823 10.6719 -65.0451 10.6719 28.9104 35.0934 -65.0451 35.0934 50.7676 GPRESSAVG: 994550 -123.624 10.7067 -62.7928 20.3212 23.9313 32.8112 -57.4457 29.9835 49.3596 ENERGY: 994550 2909.4180 12336.6720 6545.6627 283.5810 -121622.3196 1548.8806 0.0000 0.0000 31822.0525 -66176.0529 309.8784 -65953.2434 -65959.3041 308.0784 11.1370 17.8898 458196.3233 -12.3818 -16.7778 PRESSURE: 994600 -276.677 -42.9387 -240.182 -42.9387 -403.597 -19.4018 -240.182 -19.4018 -204.326 GPRESSURE: 994600 -192.487 26.0882 -225.319 55.0821 -362.96 164.151 -188.143 -81.7358 -242.168 PRESSAVG: 994600 -52.7288 -22.2027 -4.56094 -22.2027 -105.969 -67.4914 -4.56094 -67.4914 68.9577 GPRESSAVG: 994600 -47.7005 -10.6597 -3.61327 -27.7966 -103.914 -77.4804 -2.03979 -74.9035 64.7584 ENERGY: 994600 2949.6789 12413.8972 6523.7083 254.7723 -121048.6509 1225.9360 0.0000 0.0000 31583.2088 -66097.4494 307.5526 -65875.5843 -65878.5055 308.6960 -294.8666 -265.8717 458319.0451 -29.9134 -28.9522 PRESSURE: 994650 -346.312 164.432 20.9036 164.432 -765.641 455.052 20.9036 455.052 -589.437 GPRESSURE: 994650 -420.605 116.572 48.7694 182.271 -712.018 366.506 -102.255 572.78 -532.524 PRESSAVG: 994650 -246.853 13.4567 67.4543 13.4567 -267.788 25.9705 67.4543 25.9705 -5.91109 GPRESSAVG: 994650 -252.958 7.42761 75.1015 18.7916 -266.532 27.8993 69.922 39.9924 2.48775 ENERGY: 994650 2908.0940 12412.8973 6520.6318 271.0963 -121103.2157 1149.6043 0.0000 0.0000 31576.8925 -66263.9995 307.4911 -66044.4371 -66039.1171 307.6892 -567.1300 -555.0490 458938.1789 -173.5173 -172.3340 PRESSURE: 994700 -400.3 156.097 11.7352 156.097 -266.048 190.911 11.7352 190.911 -96.3896 GPRESSURE: 994700 -421.518 191.691 -55.7305 232.437 -199.543 109.776 68.4321 328.344 -116.534 PRESSAVG: 994700 -78.8275 -87.8635 35.5129 -87.8635 -236.222 49.2305 35.5129 49.2305 -41.3477 GPRESSAVG: 994700 -71.1501 -86.0896 24.8799 -92.2512 -237.401 48.723 27.6826 41.4146 -49.4275 ENERGY: 994700 2869.9308 12615.0992 6487.1635 252.4504 -121426.8163 1426.6773 0.0000 0.0000 31562.7938 -66212.7012 307.3538 -65986.2179 -66008.0635 307.3514 -254.2458 -245.8647 458351.5238 -118.7991 -119.3262 PRESSURE: 994750 37.9779 22.8233 -81.5782 22.8233 101.687 254.169 -81.5782 254.169 232.225 GPRESSURE: 994750 107.127 -19.481 14.438 52.2387 135.691 233.598 37.9269 287.453 230.961 PRESSAVG: 994750 15.4262 32.236 6.21704 32.236 137.43 -22.5642 6.21704 -22.5642 55.8042 GPRESSAVG: 994750 15.5521 26.9348 15.8635 40.3076 139.189 -25.5281 7.99809 -25.3214 52.6137 ENERGY: 994750 2848.0539 12356.1204 6553.3712 280.3599 -121164.7476 1259.3031 0.0000 0.0000 31810.7508 -66056.7883 309.7683 -65834.3916 -65838.9027 307.8638 123.9632 157.9262 457570.4762 69.5535 69.1184 PRESSURE: 994800 593.385 -246.655 77.5531 -246.655 19.4055 -46.7791 77.5531 -46.7791 -62.4521 GPRESSURE: 994800 602.61 -293.197 19.8774 -202.605 32.9896 -16.8935 -53.1174 -135.081 -20.6667 PRESSAVG: 994800 184.537 -36.0302 3.03948 -36.0302 97.0623 -54.648 3.03948 -54.648 -68.8834 GPRESSAVG: 994800 178.622 -29.2159 -2.39555 -33.6301 101.258 -42.4262 -1.21065 -67.4943 -69.4854 ENERGY: 994800 2895.3016 12407.7724 6542.1273 263.1109 -121448.4523 1650.1130 0.0000 0.0000 31725.5590 -65964.4680 308.9387 -65744.3763 -65740.3387 308.0938 183.4463 204.9776 457865.9743 70.9053 70.1314 PRESSURE: 994850 -91.4766 219.508 -313.013 219.508 162.51 -145.534 -313.013 -145.534 -14.7409 GPRESSURE: 994850 -13.4706 68.7514 -226.073 173.131 115.83 -188.579 -286.089 -99.2563 20.6231 PRESSAVG: 994850 126.27 17.1464 81.9621 17.1464 160.358 -22.6768 81.9621 -22.6768 -0.853053 GPRESSAVG: 994850 121.085 2.13019 79.3436 11.1178 153.663 -32.7538 79.8025 5.37916 6.70105 ENERGY: 994850 2886.1864 12467.5059 6522.9830 257.2779 -121294.5601 1397.4920 0.0000 0.0000 31917.5626 -65845.5523 310.8084 -65625.1857 -65623.0304 309.8125 18.7642 40.9942 457965.0526 95.2583 93.8165 PRESSURE: 994900 556.247 -99.6164 -75.9092 -99.6164 -89.974 -121.752 -75.9092 -121.752 179.411 GPRESSURE: 994900 437.724 -85.1942 -117.849 -93.5476 -56.7238 -116.605 -19.7275 -84.9103 304.105 PRESSAVG: 994900 -144.991 12.9096 -36.9603 12.9096 -193.594 100.015 -36.9603 100.015 26.7333 GPRESSAVG: 994900 -137.921 15.5463 -41.4415 0.817611 -197.028 100.255 -21.5224 84.2959 13.3424 ENERGY: 994900 2842.2993 12421.1087 6594.7372 264.6971 -121297.2806 1477.3126 0.0000 0.0000 31943.1714 -65753.9543 311.0578 -65530.4717 -65539.6656 309.4543 215.2279 228.3684 457506.2892 -103.9507 -107.2023 PRESSURE: 994950 372.558 17.8414 62.0348 17.8414 174.082 -115.747 62.0348 -115.747 395.153 GPRESSURE: 994950 426.12 251.483 -38.8761 -31.2093 222.682 -138.374 101.718 -219.614 325.515 PRESSAVG: 994950 68.276 -57.8923 -58.1241 -57.8923 -10.2001 -98.9748 -58.1241 -98.9748 87.661 GPRESSAVG: 994950 71.8246 -55.9549 -62.8688 -45.7622 -4.14753 -108.519 -58.9901 -108.048 82.7086 ENERGY: 994950 2933.7444 12384.3949 6626.9120 260.5752 -121351.9959 1613.3287 0.0000 0.0000 31839.8552 -65693.1856 310.0517 -65471.3776 -65471.7575 309.4327 313.9313 324.7721 457446.2501 48.5790 50.1285 WRITING COORDINATES TO DCD FILE AT STEP 995000 WRITING COORDINATES TO RESTART FILE AT STEP 995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 995000 -125.259 -4.96964 82.198 -4.96964 -320.38 272.248 82.198 272.248 -448.207 GPRESSURE: 995000 -43.3398 -42.6023 11.6658 -113.569 -297.772 200.698 207.468 237.749 -413.61 PRESSAVG: 995000 136.804 -6.62088 -79.2797 -6.62088 -9.23874 38.1231 -79.2797 38.1231 -30.3067 GPRESSAVG: 995000 131.473 -13.5938 -77.773 -19.4734 -15.097 41.624 -71.2633 41.2447 -21.3256 TIMING: 995000 CPU: 7018.21, 0.0289397/step Wall: 7018.21, 0.0289396/step, 0.0562715 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: 995000 2940.1731 12422.8458 6594.1453 263.4743 -121213.8398 1307.1153 0.0000 0.0000 31936.3524 -65749.7335 310.9914 -65531.1485 -65519.5433 309.2571 -297.9488 -251.5740 458034.3179 32.4195 31.6836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 995000 PRESSURE: 995050 24.905 62.0925 194.156 62.0925 146.285 311.524 194.156 311.524 63.9716 GPRESSURE: 995050 106.009 16.5464 170.93 18.3582 54.5688 296.214 272.232 244.732 62.3705 PRESSAVG: 995050 29.698 29.2184 62.4003 29.2184 54.19 113.755 62.4003 113.755 74.7271 GPRESSAVG: 995050 29.3046 36.813 65.3285 37.8977 51.7286 111.365 51.9854 114.165 75.2302 ENERGY: 995050 2916.1750 12464.0951 6553.6926 264.6096 -120899.6465 1204.8698 0.0000 0.0000 31688.8662 -65807.3382 308.5814 -65587.0306 -65580.4527 309.9284 78.3872 74.3160 457544.7735 52.8717 52.0878 PRESSURE: 995100 208.075 275.71 118.124 275.71 -20.2138 3.41511 118.124 3.41511 220.805 GPRESSURE: 995100 211.799 287.75 100.066 132.637 77.5016 -51.341 53.1715 -86.3897 226.078 PRESSAVG: 995100 -37.8354 81.053 2.68053 81.053 -69.6544 -34.4163 2.68053 -34.4163 15.8253 GPRESSAVG: 995100 -36.4719 63.7283 8.10211 81.6381 -67.868 -27.074 1.79404 -44.6813 17.972 ENERGY: 995100 2802.4097 12499.6511 6562.1430 269.0433 -120873.0993 1244.8452 0.0000 0.0000 31739.6081 -65755.3988 309.0756 -65534.8305 -65530.0864 308.5519 136.2223 171.7928 457393.9172 -30.5548 -28.7893 PRESSURE: 995150 -323.336 204.673 -7.07837 204.673 -357.034 255.58 -7.07837 255.58 -341.399 GPRESSURE: 995150 -264.674 153.22 -56.8296 89.2699 -378.736 130.349 -53.9127 373.884 -326.261 PRESSAVG: 995150 79.8076 -9.83343 125.642 -9.83343 -156.042 43.4568 125.642 43.4568 -71.7147 GPRESSAVG: 995150 83.431 -0.670691 117.919 -10.026 -159.168 33.4508 122.817 46.8888 -72.2493 ENERGY: 995150 2863.1416 12388.0422 6559.9630 261.8222 -120807.3526 1062.6869 0.0000 0.0000 31893.9938 -65777.7027 310.5789 -65558.0688 -65548.5283 309.3229 -340.5900 -323.2235 458069.6363 -49.3163 -49.3287 PRESSURE: 995200 -205.16 -41.799 -80.4005 -41.799 86.4508 197.241 -80.4005 197.241 66.6893 GPRESSURE: 995200 -160.917 -51.9637 66.638 10.2741 160.361 52.6412 -187.828 249.274 52.4053 PRESSAVG: 995200 56.0434 -8.71128 -19.2543 -8.71128 76.69 -59.6587 -19.2543 -59.6587 8.32669 GPRESSAVG: 995200 59.6061 -15.4306 -15.1249 -2.37103 71.6543 -63.9049 -22.9494 -52.2761 11.084 ENERGY: 995200 2927.8385 12614.0287 6566.4990 260.6027 -120838.4639 1230.4542 0.0000 0.0000 31492.7669 -65746.2739 306.6719 -65521.2566 -65532.2061 309.5182 -17.3399 17.2829 458122.8930 47.0200 47.4481 PRESSURE: 995250 164.341 54.4256 -132.507 54.4256 731.594 -140.492 -132.507 -140.492 -559.447 GPRESSURE: 995250 110.975 2.84252 -131.129 109.078 759.87 -176.213 -114.131 -48.168 -428.204 PRESSAVG: 995250 213.411 11.1718 -36.5969 11.1718 158.656 -43.6943 -36.5969 -43.6943 30.0236 GPRESSAVG: 995250 207.922 14.0516 -53.933 7.2141 162.969 -35.4679 -28.5827 -37.1331 25.7167 ENERGY: 995250 2847.7672 12515.5871 6581.4036 248.6092 -121080.5573 1465.2473 0.0000 0.0000 31747.1354 -65674.8076 309.1489 -65454.5982 -65449.2443 309.0350 112.1625 147.5469 458105.0828 134.0302 132.2026 PRESSURE: 995300 431.114 -358.195 -245.456 -358.195 -173.194 -261.465 -245.456 -261.465 -153.573 GPRESSURE: 995300 388.707 -326.968 -190.216 -246.102 -83.5552 -178.921 -332.597 -341.021 -97.8066 PRESSAVG: 995300 54.399 -48.6264 -30.6446 -48.6264 133.206 -39.1761 -30.6446 -39.1761 -28.6153 GPRESSAVG: 995300 49.7151 -47.2483 -33.9327 -38.6085 138.658 -44.7615 -37.1892 -38.6971 -32.6737 ENERGY: 995300 2877.5273 12476.6934 6584.0406 269.8609 -120894.5943 1410.9296 0.0000 0.0000 31735.8064 -65539.7361 309.0385 -65319.3617 -65316.4336 309.5364 34.7821 69.1151 458683.0927 52.9967 51.8996 PRESSURE: 995350 23.9514 -29.3458 -220.026 -29.3458 55.6225 -189.685 -220.026 -189.685 247.835 GPRESSURE: 995350 19.2651 -21.8662 -97.1604 -164.304 78.5181 -271.4 -310.795 -225.503 256.776 PRESSAVG: 995350 112.964 -37.2396 24.8671 -37.2396 -163.512 -41.0003 24.8671 -41.0003 69.3602 GPRESSAVG: 995350 116.991 -28.7032 41.1867 -49.4194 -173.393 -43.0006 27.3936 -41.0538 75.3026 ENERGY: 995350 2927.5419 12358.9699 6526.6536 249.5172 -121243.2962 1625.8394 0.0000 0.0000 31999.6035 -65555.1707 311.6073 -65331.6673 -65340.0990 310.7817 109.1364 118.1862 458618.5864 6.2706 6.3002 PRESSURE: 995400 87.3564 147.854 -25.4358 147.854 203.61 -162.75 -25.4358 -162.75 -276.675 GPRESSURE: 995400 106.759 171.325 -74.3572 100.217 141.57 -124.394 -155.973 -205.422 -189.491 PRESSAVG: 995400 96.2347 -23.2651 -5.14168 -23.2651 102.359 -227.785 -5.14168 -227.785 59.3876 GPRESSAVG: 995400 90.6664 -38.2613 -4.72778 -31.1881 114.615 -216.991 -8.36667 -230.153 53.8047 ENERGY: 995400 2892.9757 12452.0674 6582.5434 258.0020 -120856.0564 1314.8580 0.0000 0.0000 31817.7924 -65537.8175 309.8369 -65315.8050 -65317.6234 309.4513 4.7640 19.6127 459592.9246 85.9938 86.3622 PRESSURE: 995450 239.506 -343.973 -107.417 -343.973 -97.9392 144.906 -107.417 144.906 386.387 GPRESSURE: 995450 312.754 -382.344 -12.3226 -321.888 -33.7926 122.406 -87.0754 118.365 336.244 PRESSAVG: 995450 234.098 -61.8297 64.605 -61.8297 194.431 3.81024 64.605 3.81024 52.301 GPRESSAVG: 995450 232.681 -60.7541 70.068 -62.7019 189.265 -5.161 68.6008 1.91715 53.3488 ENERGY: 995450 2897.8554 12539.2858 6531.6123 255.2360 -121123.5287 1570.7504 0.0000 0.0000 31739.4908 -65589.2981 309.0744 -65362.1487 -65382.9722 309.8361 175.9846 205.0687 460024.0389 160.2767 158.4316 PRESSURE: 995500 214.495 184.28 95.4103 184.28 374.715 132.049 95.4104 132.049 449.976 GPRESSURE: 995500 322.723 21.0829 124.394 6.82338 373.335 38.4862 122.253 -29.5181 376.564 PRESSAVG: 995500 79.3967 -28.9162 -61.6233 -28.9162 -16.3809 -84.9053 -61.6233 -84.9053 -9.41618 GPRESSAVG: 995500 84.1518 -36.9023 -58.5077 -15.7204 -23.5753 -77.3018 -55.3188 -88.7603 -5.65875 TIMING: 995500 CPU: 7032.67, 0.0289228/step Wall: 7032.67, 0.0289228/step, 0.0522218 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: 995500 2824.7325 12421.8573 6571.4105 254.0576 -121009.0828 1625.4462 0.0000 0.0000 31691.2028 -65620.3761 308.6042 -65397.8712 -65403.6313 309.3941 346.3953 357.5404 460221.5138 17.8666 18.3059 PRESSURE: 995550 -265.324 -361.48 332.159 -361.48 79.0885 -49.0141 332.159 -49.0141 36.728 GPRESSURE: 995550 -346.472 -293.597 214.227 -568.457 123.228 82.818 264.131 22.1339 156.117 PRESSAVG: 995550 -170.88 -180.618 26.4694 -180.618 -88.9863 -91.7806 26.4694 -91.7806 -13.4915 GPRESSAVG: 995550 -167.378 -179.431 10.4969 -194.048 -87.2988 -103.36 30.8161 -92.4127 -18.0278 ENERGY: 995550 2863.7070 12305.9789 6599.5980 250.5973 -120833.3601 1491.4284 0.0000 0.0000 31710.0256 -65612.0248 308.7875 -65392.4394 -65387.0162 308.7685 -49.8357 -22.3755 460617.4245 -91.1193 -90.9016 PRESSURE: 995600 130.068 -271.384 157.258 -271.384 -121.28 -100.557 157.258 -100.557 141.819 GPRESSURE: 995600 45.6772 -240.92 109.468 -271.41 -73.2104 -101.064 157.287 -77.4683 239.775 PRESSAVG: 995600 -107.615 -41.4777 37.0772 -41.4777 -68.6912 17.3293 37.0772 17.3293 31.5632 GPRESSAVG: 995600 -108.313 -40.4103 39.9906 -36.3346 -73.8293 23.5574 38.8215 12.458 40.0902 ENERGY: 995600 2889.9369 12374.3755 6618.7062 248.0858 -120888.5159 1436.7603 0.0000 0.0000 31800.3864 -65520.2648 309.6674 -65301.6760 -65295.0269 308.5739 50.2021 70.7471 460728.8129 -48.2477 -47.3507 PRESSURE: 995650 -76.9695 -58.9698 -118.595 -58.9698 -229.206 59.5079 -118.595 59.5079 -206.802 GPRESSURE: 995650 -12.8439 -126.324 -154.99 -80.7071 -167.696 -82.8146 -109.563 47.2194 -250.748 PRESSAVG: 995650 -177.419 -106.477 -69.3576 -106.477 -123.948 102.49 -69.3576 102.49 -25.7557 GPRESSAVG: 995650 -177.456 -100.611 -61.9216 -103.237 -112.881 97.006 -79.3078 104.193 -38.1682 ENERGY: 995650 2837.4416 12433.9258 6575.4175 272.2147 -121110.7457 1488.8612 0.0000 0.0000 31908.3986 -65594.4864 310.7192 -65375.5919 -65370.3775 309.0488 -170.9927 -143.7628 461306.8839 -109.0409 -109.5017 PRESSURE: 995700 -0.584034 55.4738 99.0264 55.4738 -352.906 -159.903 99.0264 -159.903 -191.061 GPRESSURE: 995700 111.552 113.586 196.107 21.385 -413.279 -196.271 22.672 -186.237 -206.459 PRESSAVG: 995700 -40.0625 -150.526 35.9338 -150.526 -90.7945 26.1517 35.9338 26.1517 45.045 GPRESSAVG: 995700 -36.7838 -147.845 32.7698 -154.064 -96.403 30.1575 30.9426 18.684 48.5903 ENERGY: 995700 2861.3826 12395.2209 6611.6887 252.5332 -120762.0667 1132.9483 0.0000 0.0000 31817.3787 -65690.9142 309.8329 -65472.0174 -65468.5806 309.3759 -181.5169 -169.3953 460710.6454 -28.6040 -28.1988 PRESSURE: 995750 257.44 -98.3835 -131.401 -98.3835 21.0755 -187.082 -131.401 -187.082 320.15 GPRESSURE: 995750 304.039 6.85159 -131.949 -44.453 3.11961 -127.488 -184.031 -252.957 422.485 PRESSAVG: 995750 -23.9944 -5.07215 15.2207 -5.07215 -110.869 -5.98821 15.2207 -5.98821 -5.99243 GPRESSAVG: 995750 -30.1861 2.02037 21.8886 2.30133 -107.462 -6.15995 23.8582 3.96906 -3.32287 ENERGY: 995750 2860.9198 12422.2934 6565.0183 269.9987 -121073.1970 1561.0725 0.0000 0.0000 31722.0053 -65671.8891 308.9041 -65453.1078 -65449.6629 307.9383 199.5552 243.2145 459598.0208 -46.9521 -46.9903 PRESSURE: 995800 -290.163 15.6622 39.3482 15.6622 136.725 80.9296 39.3482 80.9296 -226.249 GPRESSURE: 995800 -302.735 49.4661 -53.1728 -68.2062 176.672 -13.5636 90.216 111.987 -215.169 PRESSAVG: 995800 143.882 -89.5137 -101.213 -89.5137 87.3359 -75.9646 -101.213 -75.9646 -20.4236 GPRESSAVG: 995800 146.818 -91.2548 -107.546 -94.4153 74.9258 -70.1536 -102.346 -93.3051 -13.3088 ENERGY: 995800 2893.5092 12445.4506 6627.7317 279.0074 -121188.9514 1409.4492 0.0000 0.0000 31823.2630 -65710.5403 309.8902 -65489.8209 -65491.0702 309.2810 -126.5624 -113.7443 460139.9707 70.2649 69.4783 PRESSURE: 995850 60.3973 -24.9414 -533.569 -24.9414 140.729 167.849 -533.569 167.849 82.6043 GPRESSURE: 995850 -13.5316 62.5332 -427.606 -69.8975 217.843 172.837 -470.442 207.479 183.74 PRESSAVG: 995850 -215.089 -41.2888 -5.57495 -41.2888 -3.66423 17.701 -5.57495 17.701 -64.2348 GPRESSAVG: 995850 -216.243 -44.2649 -3.57032 -40.9929 1.38437 20.8831 -7.21473 28.2932 -66.9849 ENERGY: 995850 2847.8413 12365.7238 6610.4096 283.7658 -121339.9749 1743.5709 0.0000 0.0000 31832.4519 -65656.2116 309.9797 -65438.5746 -65429.1349 309.5070 94.5770 129.3502 459809.5524 -94.3295 -93.9478 PRESSURE: 995900 -668.558 -9.45747 -13.9561 -9.45747 -370.744 -71.1501 -13.9561 -71.1501 -411.643 GPRESSURE: 995900 -562.175 81.2351 -247.118 -133.505 -345.307 52.3473 68.3999 -97.4676 -462.517 PRESSAVG: 995900 -9.25079 52.1207 -54.6144 52.1207 14.0189 -22.9051 -54.6144 -22.9051 11.3957 GPRESSAVG: 995900 -12.7948 49.2561 -50.4662 51.7347 19.839 -30.3471 -55.7641 -22.8374 7.9654 ENERGY: 995900 2831.8359 12390.3389 6599.9579 271.6669 -121095.8925 1248.9443 0.0000 0.0000 32021.3976 -65731.7510 311.8196 -65512.9692 -65504.3223 309.3210 -483.6480 -456.6663 459926.3429 5.3879 5.0032 PRESSURE: 995950 -78.747 27.2219 -313.766 27.2219 708.547 -83.2546 -313.766 -83.2546 776.247 GPRESSURE: 995950 85.1303 112.625 -302.586 39.5244 686.886 6.78955 -360.828 -19.999 776.06 PRESSAVG: 995950 15.3014 24.5101 20.4302 24.5101 -24.6656 -135.157 20.4302 -135.157 72.6743 GPRESSAVG: 995950 21.4584 27.5824 13.9865 26.3318 -23.2681 -139.823 19.1819 -132.221 75.3738 ENERGY: 995950 2908.8719 12639.6591 6626.3472 262.4076 -121188.7145 1573.9304 0.0000 0.0000 31587.4668 -65590.0315 307.5940 -65367.0282 -65379.2124 309.6682 468.6824 516.0256 458510.3462 21.1034 24.5214 WRITING COORDINATES TO DCD FILE AT STEP 996000 WRITING COORDINATES TO RESTART FILE AT STEP 996000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 996000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 996000 -122.969 309.076 54.6167 309.076 -178.838 -171.853 54.6167 -171.853 -334.572 GPRESSURE: 996000 -36.5512 205.84 127.969 300.319 -151.51 -112.862 113.166 -131.031 -326.158 PRESSAVG: 996000 80.4076 143.734 14.0916 143.734 180.628 -40.176 14.0916 -40.176 13.5808 GPRESSAVG: 996000 81.3714 146.387 9.90734 144.654 179.649 -44.6571 11.4338 -28.0227 9.51941 TIMING: 996000 CPU: 7047.1, 0.0288417/step Wall: 7047.1, 0.0288417/step, 0.0480695 hours remaining, 81809 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 996000 2893.8573 12288.2589 6616.6320 262.0380 -121136.8285 1442.9021 0.0000 0.0000 32027.3753 -65605.7649 311.8778 -65387.3531 -65377.3416 310.1705 -212.1264 -171.4066 458494.2818 91.5389 90.1798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 996000 PRESSURE: 996050 191.929 -0.24541 -24.4326 -0.24541 274.212 178.92 -24.4326 178.92 -92.2768 GPRESSURE: 996050 289.82 83.1847 43.1715 40.0885 246.919 140.18 23.6748 19.9246 -75.6381 PRESSAVG: 996050 115.941 -38.0385 25.7115 -38.0385 55.0661 -22.7221 25.7115 -22.7221 24.1327 GPRESSAVG: 996050 117.753 -31.8885 26.1797 -39.0122 64.7921 -28.4882 37.3387 -27.4429 21.8562 ENERGY: 996050 2865.3931 12615.8227 6601.8588 262.6161 -121042.5284 1362.9819 0.0000 0.0000 31995.4202 -65338.4356 311.5666 -65114.2380 -65126.3598 310.7366 124.6216 153.7003 458674.5457 65.0464 68.1336 PRESSURE: 996100 288.761 159.796 306.5 159.796 -63.5021 129.476 306.5 129.476 186.524 GPRESSURE: 996100 369.265 243.504 246.227 82.1342 25.1054 310.918 231.498 64.8171 118.145 PRESSAVG: 996100 240.58 -57.7619 -39.4122 -57.7619 13.6252 -114.506 -39.4122 -114.506 27.4304 GPRESSAVG: 996100 239.944 -57.8852 -40.4269 -47.9374 17.5798 -104.838 -49.0143 -118.005 22.5919 ENERGY: 996100 2831.8174 12564.9799 6576.6105 253.0675 -121149.5703 1726.0048 0.0000 0.0000 31826.6677 -65370.4224 309.9233 -65148.6713 -65143.1543 310.8961 137.2610 170.8385 458463.1176 93.8785 93.3719 PRESSURE: 996150 100.287 82.6464 125.486 82.6464 372.054 -28.5793 125.486 -28.5793 95.8904 GPRESSURE: 996150 192.206 2.5121 187.027 -9.0744 419.106 -173.86 164.881 -20.6144 66.513 PRESSAVG: 996150 110.403 48.0732 -61.4391 48.0732 146.67 70.7209 -61.4391 70.7209 -69.4457 GPRESSAVG: 996150 112.707 40.3224 -71.1098 48.8068 132.574 65.0919 -55.766 78.4099 -49.753 ENERGY: 996150 2858.0283 12574.5128 6547.4149 250.9149 -120965.8321 1424.2141 0.0000 0.0000 31820.2945 -65490.4526 309.8613 -65268.4973 -65264.4033 310.0719 189.4107 225.9417 459130.6300 62.5426 65.1759 PRESSURE: 996200 -166.536 -57.7033 -248.741 -57.7033 60.4524 -97.5602 -248.741 -97.5602 -210.053 GPRESSURE: 996200 -45.3361 4.66084 -285.863 52.3477 104.253 -216.279 -364.935 -20.0929 -317.92 PRESSAVG: 996200 -19.785 -21.1423 42.8278 -21.1423 8.04877 -51.2299 42.8278 -51.2299 81.8547 GPRESSAVG: 996200 -12.8363 -16.6693 53.7349 -24.512 8.84929 -48.6141 30.1709 -56.2734 72.176 ENERGY: 996200 2883.0393 12422.7537 6583.0649 253.4314 -120618.5473 1112.1785 0.0000 0.0000 31846.2956 -65517.7838 310.1145 -65295.9790 -65294.7365 309.8463 -105.3789 -86.3345 459080.4556 23.3728 22.7296 PRESSURE: 996250 -250.878 -182.518 224.171 -182.518 -168.425 -225.33 224.171 -225.33 124.299 GPRESSURE: 996250 -235.966 -201.022 229.531 -189.338 -203.144 -273.647 116.024 -70.6875 196.891 PRESSAVG: 996250 -102.956 -21.483 -133.529 -21.483 -112.475 57.139 -133.529 57.139 -83.7319 GPRESSAVG: 996250 -108.549 -19.4095 -131.948 -31.1303 -110.898 60.0768 -130.883 60.6397 -75.5703 ENERGY: 996250 2900.5228 12504.4936 6569.3088 250.6379 -120948.3674 1408.3155 0.0000 0.0000 31800.0474 -65515.0414 309.6641 -65296.9471 -65287.2914 310.0997 -98.3349 -80.7399 459016.2741 -99.7208 -98.3392 PRESSURE: 996300 -76.9872 -214.437 10.6014 -214.437 275.358 -267.877 10.6014 -267.877 219.399 GPRESSURE: 996300 22.7535 -202.604 54.8366 -150.052 144.455 -136.202 -92.408 -231.103 309.681 PRESSAVG: 996300 75.8542 -52.3402 111.162 -52.3402 80.8176 -7.47653 111.162 -7.47653 46.3713 GPRESSAVG: 996300 72.3482 -54.5408 111.069 -45.4251 81.7972 3.63492 109.805 -10.9383 60.0624 ENERGY: 996300 2880.5941 12306.9356 6610.5057 273.7825 -120838.7485 1522.8011 0.0000 0.0000 31879.5489 -65364.5807 310.4383 -65147.4830 -65133.5506 310.3172 139.2566 158.9630 459471.9677 67.6810 71.4026 PRESSURE: 996350 246.442 182.927 -184.666 182.927 -426.665 -245.313 -184.666 -245.313 -124.429 GPRESSURE: 996350 242.458 239.168 -100.942 204.708 -276.702 -210.548 -103.884 -162.848 -192.336 PRESSAVG: 996350 9.37831 102.543 -40.6669 102.543 -117.748 -66.0418 -40.6669 -66.0418 12.3428 GPRESSAVG: 996350 15.2358 118.608 -41.6127 100.659 -110.826 -67.9494 -27.3778 -68.2208 -3.12305 ENERGY: 996350 2873.3300 12412.0508 6573.9185 284.3623 -120792.1044 1275.5033 0.0000 0.0000 31867.0657 -65505.8738 310.3167 -65288.1821 -65274.5225 309.8304 -101.5510 -75.5267 459423.5634 -32.0088 -32.9045 LDB: TIME 7065.37 LOAD: AVG 2.65681 MAX 2.763 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.811066 LDB: TIME 7065.37 LOAD: AVG 2.65681 MAX 2.70861 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.811066 PRESSURE: 996400 -132.964 190.813 89.5612 190.813 -606.03 186.001 89.5612 186.001 -260.312 GPRESSURE: 996400 -40.6248 161.725 110.995 122.368 -613.164 169.473 -80.8143 132.453 -265.125 PRESSAVG: 996400 -18.1332 31.5212 -21.035 31.5212 -78.1949 -102.56 -21.035 -102.56 -39.7336 GPRESSAVG: 996400 -9.59521 29.8912 -9.62949 29.1383 -79.464 -111.219 -20.7637 -107.93 -39.5925 ENERGY: 996400 2922.7516 12530.0770 6534.8938 262.0674 -120850.4298 1238.8244 0.0000 0.0000 31777.6235 -65584.1921 309.4457 -65366.0416 -65353.2909 309.5829 -333.1019 -306.3045 459659.3788 -45.3539 -42.8839 PRESSURE: 996450 247.59 141.25 306.1 141.25 -187.085 108.198 306.1 108.198 193.067 GPRESSURE: 996450 210.988 -50.2328 293.759 312.222 -203.875 10.4552 155.987 103.371 302.068 PRESSAVG: 996450 62.7099 -28.1376 93.1459 -28.1376 -125.756 37.5081 93.1459 37.5081 15.3873 GPRESSAVG: 996450 53.9476 -44.8076 81.1134 -18.5637 -125.78 35.1834 84.5296 42.0196 18.8519 ENERGY: 996450 2832.3929 12459.8736 6604.8712 251.6145 -120857.8288 1272.7138 0.0000 0.0000 31938.8495 -65497.5133 311.0157 -65277.0138 -65273.0298 309.6849 84.5240 103.0602 459498.2808 -15.8862 -17.6602 PRESSURE: 996500 -463.932 -193.957 -149.06 -193.957 -708.811 -36.2673 -149.06 -36.2673 226.17 GPRESSURE: 996500 -371.256 -166.587 -9.52711 -12.4739 -668.426 61.0246 66.2397 -131.346 203.622 PRESSAVG: 996500 -189.229 31.9493 25.5201 31.9493 -255.322 -66.3563 25.5201 -66.3563 3.16944 GPRESSAVG: 996500 -189.305 36.0972 31.3043 33.9526 -253.907 -61.2208 35.9227 -76.0431 8.20155 TIMING: 996500 CPU: 7061.53, 0.0288674/step Wall: 7061.53, 0.0288674/step, 0.044103 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: 996500 2907.7248 12422.4241 6559.3080 240.8414 -121036.0117 1365.4853 0.0000 0.0000 31829.9060 -65710.3221 309.9549 -65489.4102 -65484.0162 309.7420 -315.5244 -278.6869 459693.1871 -147.1272 -145.0036 PRESSURE: 996550 -439.226 651.283 -126.511 651.283 37.7516 124.961 -126.511 124.961 -46.1132 GPRESSURE: 996550 -427.411 498.427 -239.984 395.398 -17.3018 36.4948 -114.764 248.736 60.0129 PRESSAVG: 996550 -172.032 6.11188 -146.207 6.11188 -148.47 29.3225 -146.207 29.3225 -81.4094 GPRESSAVG: 996550 -171.043 9.01791 -144.144 -0.0296431 -144.956 18.3128 -143.577 37.9207 -86.5831 ENERGY: 996550 2907.6257 12286.7471 6589.5253 267.8307 -120846.9915 1198.3722 0.0000 0.0000 31912.8690 -65684.0215 310.7627 -65468.7902 -65444.9155 309.2008 -149.1959 -128.2333 458947.1225 -133.9706 -134.1941 PRESSURE: 996600 145.436 7.27217 154.741 7.27217 150.877 120.066 154.741 120.066 420.967 GPRESSURE: 996600 137.858 -72.103 242.657 -55.098 251.604 66.5565 108.884 30.2285 414.791 PRESSAVG: 996600 -87.2757 -38.297 -61.0438 -38.297 -73.392 69.6571 -61.0438 69.6571 71.9874 GPRESSAVG: 996600 -92.8924 -37.0224 -59.8712 -52.009 -72.9349 78.2531 -65.4427 62.6225 78.6928 ENERGY: 996600 2853.8796 12499.8129 6553.4742 262.8235 -120835.9130 1314.6723 0.0000 0.0000 31739.8661 -65611.3845 309.0781 -65387.9737 -65394.9538 309.3853 239.0934 268.0840 457894.7893 -29.5601 -29.0448 PRESSURE: 996650 -319.859 -152.15 43.7127 -152.15 -107.221 -57.7254 43.7127 -57.7254 129.226 GPRESSURE: 996650 -227.626 -68.0561 117.221 -80.3568 -67.7459 -213.704 -21.429 -68.3037 76.9176 PRESSAVG: 996650 7.24338 -23.4019 -30.2554 -23.4019 -49.0828 2.73083 -30.2554 2.73083 103.815 GPRESSAVG: 996650 12.2389 -26.4742 -39.2065 -9.10294 -54.2824 8.73746 -26.9127 -0.104014 102.015 ENERGY: 996650 2882.2740 12600.7070 6582.3856 247.1366 -121015.3430 1401.1644 0.0000 0.0000 31634.2134 -65667.4620 308.0492 -65440.7896 -65460.0950 309.0090 -99.2845 -72.8181 458123.0278 20.6584 19.9904 PRESSURE: 996700 70.0843 314.616 20.9536 314.616 -58.5551 292.935 20.9536 292.935 -127.145 GPRESSURE: 996700 -86.8869 302.722 180.974 284.04 24.8578 288.709 -64.4458 320.469 -14.0421 PRESSAVG: 996700 4.68984 76.9296 18.796 76.9296 -138.077 -15.9729 18.796 -15.9729 23.7464 GPRESSAVG: 996700 -5.30909 74.0831 32.279 72.6413 -130.987 -21.3534 8.74733 -12.8385 23.0575 ENERGY: 996700 2851.7835 12513.5810 6577.2667 265.6494 -120853.2398 1259.0001 0.0000 0.0000 31745.3791 -65640.5800 309.1318 -65419.0132 -65417.7107 308.9589 -38.5388 -25.3571 458333.9049 -36.5469 -37.7461 PRESSURE: 996750 243.02 -124.603 -46.5947 -124.603 64.5056 -156.284 -46.5947 -156.284 -622.436 GPRESSURE: 996750 329.896 -102.845 -55.5789 -64.026 16.8281 -224.272 -149.954 -6.4651 -602.577 PRESSAVG: 996750 -28.0428 74.2577 15.4223 74.2577 -65.0467 11.701 15.4223 11.701 11.2249 GPRESSAVG: 996750 -30.8123 83.6122 2.98565 73.7551 -67.5683 14.074 18.1034 8.05331 11.9495 ENERGY: 996750 2883.2287 12452.3370 6560.3262 263.5921 -121017.7695 1445.8419 0.0000 0.0000 31658.6373 -65753.8064 308.2871 -65528.0231 -65543.5230 309.5997 -104.9704 -85.2845 458730.6916 -27.2882 -28.8104 PRESSURE: 996800 122.13 -33.1693 -247.352 -33.1693 -99.1191 -24.4244 -247.352 -24.4244 -127.107 GPRESSURE: 996800 183.161 -54.5631 -242.034 59.6673 -109.874 -9.37363 -270.721 -7.44868 -53.6904 PRESSAVG: 996800 -74.4715 72.7498 -75.2462 72.7498 -160.371 77.1623 -75.2462 77.1623 -0.15377 GPRESSAVG: 996800 -65.3568 64.0385 -66.1833 75.6529 -168.921 90.9349 -77.5682 92.4726 1.35658 ENERGY: 996800 2927.4672 12348.0354 6574.4400 256.3979 -120917.9499 1214.8850 0.0000 0.0000 31885.9758 -65710.7486 310.5009 -65494.8788 -65471.9862 309.7697 -34.6988 6.5324 459316.1500 -78.3321 -77.6405 PRESSURE: 996850 -646.798 198.02 20.8752 198.02 -354.971 47.1958 20.8752 47.1958 133.46 GPRESSURE: 996850 -575.109 117.968 151.572 106.52 -333.296 18.3668 -9.48955 36.4179 59.8443 PRESSAVG: 996850 6.23396 72.7185 23.2208 72.7185 -105.009 -4.96924 23.2208 -4.96924 -58.043 GPRESSAVG: 996850 -2.63611 74.4492 22.563 71.8903 -92.6763 -24.7546 28.6662 -18.8923 -63.3272 ENERGY: 996850 2937.7868 12444.9674 6575.4949 265.0774 -120989.3944 1349.6325 0.0000 0.0000 31652.2524 -65764.1830 308.2249 -65543.2292 -65539.9939 309.7142 -289.4367 -282.8536 459357.7425 -52.2726 -52.8799 PRESSURE: 996900 -490.875 77.1508 -282.135 77.1508 -447.811 187.328 -282.135 187.328 93.3767 GPRESSURE: 996900 -387.773 61.8328 -312.923 175.592 -506.993 264.467 -255.193 218.696 166.414 PRESSAVG: 996900 -170.038 135.471 -49.6614 135.471 -117.374 47.8368 -49.6614 47.8368 -24.4905 GPRESSAVG: 996900 -159.67 132.678 -51.2486 124.45 -126.29 63.2621 -53.0095 59.1253 -22.7265 ENERGY: 996900 2949.7256 12489.3288 6542.2118 237.5220 -120974.6744 1309.8922 0.0000 0.0000 31871.1241 -65574.8699 310.3562 -65352.5002 -65351.3446 310.4528 -281.7698 -242.7842 459268.3462 -103.9674 -102.8956 PRESSURE: 996950 209.42 131.002 -20.7371 131.002 -147.879 -125.609 -20.7371 -125.609 -273.786 GPRESSURE: 996950 162.585 138.636 -136.628 243.344 -111.828 -92.8096 109.677 -53.3384 -139.041 PRESSAVG: 996950 -110.123 61.3214 -55.8727 61.3214 -68.7713 -108.047 -55.8727 -108.047 31.7775 GPRESSAVG: 996950 -105.901 63.715 -59.9438 72.9542 -68.1878 -107.876 -46.185 -111.111 36.7526 ENERGY: 996950 2873.0213 12498.6010 6601.9031 261.6347 -120982.4338 1365.0217 0.0000 0.0000 31751.8514 -65630.4007 309.1948 -65408.5526 -65405.0612 309.6574 -70.7483 -29.4281 459338.7809 -49.0391 -45.7786 PRESSURE: 997000 -171.314 199.671 5.96382 199.671 123.178 -288.516 5.96382 -288.516 -316.749 GPRESSURE: 997000 -136.268 183.349 65.403 143.151 115.236 -301.153 106.809 -261.473 -238.823 PRESSAVG: 997000 35.7371 -9.60736 -41.2018 -9.60736 -250.566 66.946 -41.2018 66.946 -24.5798 GPRESSAVG: 997000 27.0623 -16.3361 -37.8782 -12.0898 -246.241 74.2417 -41.7551 57.5565 -19.1045 TIMING: 997000 CPU: 7075.96, 0.0288614/step Wall: 7075.96, 0.0288614/step, 0.0400853 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: 997000 2893.8317 12540.2817 6557.1790 256.3017 -121080.7460 1383.4718 0.0000 0.0000 31909.2802 -65540.3998 310.7278 -65319.8990 -65312.7713 309.7730 -121.6283 -86.6185 458620.4453 -79.8030 -79.4277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 997000 WRITING COORDINATES TO DCD FILE AT STEP 997000 WRITING COORDINATES TO RESTART FILE AT STEP 997000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 997000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 997050 -188.275 127.475 320.125 127.475 -466.347 67.1407 320.125 67.1407 204.946 GPRESSURE: 997050 -134.228 122.722 298.201 25.1389 -413.56 -58.2389 275.611 118.626 193.458 PRESSAVG: 997050 -108.646 30.7485 59.1682 30.7485 4.03158 9.4471 59.1682 9.4471 5.56508 GPRESSAVG: 997050 -106.155 37.2218 62.5357 22.6977 14.8756 -11.7856 49.6185 21.3776 -10.1724 ENERGY: 997050 2940.7478 12518.7840 6525.0993 244.0493 -120806.4285 1294.3586 0.0000 0.0000 31798.4297 -65484.9598 309.6483 -65263.2479 -65259.8729 310.1405 -149.8920 -118.1100 458964.3304 -33.0165 -33.8174 PRESSURE: 997100 -447.578 265.198 189.974 265.198 -38.9975 -33.4156 189.974 -33.4156 195.754 GPRESSURE: 997100 -396.43 222.477 190.827 78.6924 -104.212 27.5033 176.078 -83.1391 302.117 PRESSAVG: 997100 -144.153 6.38239 -6.36049 6.38239 -353.875 13.9111 -6.36049 13.9111 17.914 GPRESSAVG: 997100 -147.666 1.36138 -3.33767 12.1198 -353.053 30.7415 -14.6598 6.79872 21.7811 ENERGY: 997100 2934.0804 12579.8971 6539.6933 271.0255 -120709.0456 1228.2070 0.0000 0.0000 31688.8960 -65467.2462 308.5817 -65246.7863 -65239.0957 310.6118 -96.9408 -66.1752 458638.9493 -160.0379 -159.6460 PRESSURE: 997150 -159.217 87.0354 -14.5217 87.0354 -227.624 -356.07 -14.5217 -356.07 -221.372 GPRESSURE: 997150 -116.316 -81.5761 34.5421 282.165 -109.394 -351.606 -157.628 -259.014 -234.083 PRESSAVG: 997150 -129.257 14.9934 -5.60826 14.9934 -86.7534 37.3242 -5.60826 37.3242 -65.5017 GPRESSAVG: 997150 -120.225 12.5255 -8.6119 23.7124 -96.1037 32.0635 0.837454 42.4227 -64.8493 ENERGY: 997150 2967.3253 12612.0691 6508.1460 246.9785 -120912.8535 1313.3347 0.0000 0.0000 31764.8385 -65500.1615 309.3212 -65275.3023 -65283.1767 310.1585 -202.7380 -153.2646 458995.4149 -93.8373 -93.7259 PRESSURE: 997200 -191.534 195.647 -40.1261 195.647 -450.885 221.317 -40.1261 221.317 27.4115 GPRESSURE: 997200 -249.141 178.422 -107.468 299.081 -273.65 213.447 22.9582 -3.33101 -13.8233 PRESSAVG: 997200 70.0311 103.554 -31.8126 103.554 -137.812 -4.74813 -31.8126 -4.74813 47.0624 GPRESSAVG: 997200 70.3469 104.345 -29.567 98.8521 -128.333 -0.881622 -33.0474 -13.9909 37.3382 ENERGY: 997200 2957.0024 12473.8047 6561.4529 260.6397 -120958.8070 1353.3746 0.0000 0.0000 31867.4416 -65485.0912 310.3204 -65258.9978 -65274.5483 310.0913 -205.0022 -178.8714 458826.6468 -6.9060 -6.8826 PRESSURE: 997250 351.733 249.318 -217.609 249.318 217.596 330.305 -217.609 330.305 61.3135 GPRESSURE: 997250 253.284 170.676 -213.463 214.331 197.061 204.242 0.554655 206.272 199.478 PRESSAVG: 997250 -197.615 190.967 125.889 190.967 -98.071 74.7152 125.889 74.7152 26.9169 GPRESSAVG: 997250 -198.515 204.453 121.413 190.343 -101.432 69.183 127.165 73.6715 26.4859 ENERGY: 997250 2884.8654 12518.4967 6478.0074 261.0388 -120672.3638 1247.3654 0.0000 0.0000 31757.9291 -65524.6610 309.2540 -65305.9553 -65294.8902 310.1827 210.2139 216.6076 459074.1589 -89.5896 -91.1536 PRESSURE: 997300 -693.948 230.922 478.488 230.922 -737.373 90.039 478.488 90.039 -383.744 GPRESSURE: 997300 -603.648 107.598 586.408 291.387 -710.901 137.747 274.195 52.0229 -421.74 PRESSAVG: 997300 -212.471 116.304 -81.2092 116.304 -233.787 -40.0675 -81.2092 -40.0675 -144.003 GPRESSAVG: 997300 -219.738 115.998 -82.5857 110.688 -246.043 -37.437 -85.7822 -38.3718 -125.675 ENERGY: 997300 2879.1203 12520.0432 6565.0567 262.2566 -120434.6638 855.6343 0.0000 0.0000 31914.0905 -65438.4622 310.7746 -65212.5584 -65228.8773 309.8934 -605.0217 -578.7630 459458.0976 -196.7540 -197.1522 PRESSURE: 997350 258.907 -310.811 -73.7941 -310.811 -255.286 111.194 -73.7941 111.194 181.485 GPRESSURE: 997350 300.538 -210.257 2.91616 -216.318 -151.788 54.7672 -84.4374 201.747 116.074 PRESSAVG: 997350 18.2192 -44.2559 28.0249 -44.2559 -24.9827 -58.9998 28.0249 -58.9998 97.9632 GPRESSAVG: 997350 27.7827 -49.71 31.9486 -41.1739 -18.9902 -54.1549 25.0823 -49.8121 82.2252 ENERGY: 997350 2836.9427 12537.3258 6546.9557 263.9408 -120792.7955 1258.9078 0.0000 0.0000 31814.8528 -65533.8700 309.8083 -65311.7301 -65311.1127 309.8032 61.7021 88.2746 458488.0082 30.3999 30.3392 PRESSURE: 997400 -268.192 -43.2738 -68.4957 -43.2738 433.107 -42.1331 -68.4957 -42.1331 -221.881 GPRESSURE: 997400 -232.208 -41.9241 -185.149 -67.335 362.933 -103.031 -12.9872 11.7208 -63.4392 PRESSAVG: 997400 -80.7117 75.1023 34.9095 75.1023 -87.354 -59.6056 34.9095 -59.6056 13.569 GPRESSAVG: 997400 -75.1622 73.9032 22.8671 73.9674 -90.2348 -67.1278 45.412 -59.1248 12.5741 ENERGY: 997400 2851.0811 12419.4995 6588.3254 261.9380 -120781.7934 1173.2863 0.0000 0.0000 31914.5448 -65573.1182 310.7791 -65347.1276 -65364.9100 310.1162 -18.9886 22.4285 458139.5736 -51.4989 -50.9410 PRESSURE: 997450 -175.316 -55.0515 -88.3036 -55.0515 99.7462 -333.199 -88.3036 -333.199 106.188 GPRESSURE: 997450 -132.739 30.9435 27.4292 -233.871 138.541 -370.49 -18.3425 -286.183 142.708 PRESSAVG: 997450 66.5369 23.3307 -43.4536 23.3307 0.323464 -31.6611 -43.4536 -31.6611 -28.4827 GPRESSAVG: 997450 62.5702 26.2438 -26.6791 20.2695 0.0340729 -27.8934 -52.3773 -37.4755 -29.4724 ENERGY: 997450 2843.8074 12573.7594 6571.5490 278.3214 -120612.3337 1121.3272 0.0000 0.0000 31794.1842 -65429.3851 309.6070 -65209.6688 -65203.6248 309.5215 10.2061 49.5033 458164.5966 12.7925 11.0440 PRESSURE: 997500 94.9335 102.359 58.7176 102.359 295.17 120.012 58.7176 120.012 -7.60769 GPRESSURE: 997500 159.337 91.7023 -40.4944 -5.96487 297.928 7.69496 38.3552 243.801 4.95148 PRESSAVG: 997500 10.4645 68.5789 -94.8874 68.5789 -32.7348 22.7529 -94.8874 22.7529 -54.8187 GPRESSAVG: 997500 12.275 76.474 -115.406 59.9706 -39.6018 13.1387 -84.1623 24.0089 -52.773 TIMING: 997500 CPU: 7090.47, 0.0290213/step Wall: 7090.47, 0.0290213/step, 0.0362766 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: 997500 2897.5087 12547.2736 6580.6045 266.1428 -121133.8299 1534.1501 0.0000 0.0000 31933.7936 -65374.3567 310.9665 -65153.1171 -65155.0843 310.3761 127.4985 154.0720 457753.4915 -25.6963 -26.6999 PRESSURE: 997550 281.681 376.403 119.226 376.403 100.625 200.352 119.226 200.352 -90.3352 GPRESSURE: 997550 260.292 377.581 188.047 320.073 121.362 123.129 -21.5076 198.799 3.14027 PRESSAVG: 997550 175.968 73.7551 0.703924 73.7551 85.2469 62.7668 0.703924 62.7668 3.3038 GPRESSAVG: 997550 170.525 70.6726 -0.979278 85.5132 82.9363 71.2744 1.11659 60.0335 9.93744 ENERGY: 997550 2932.9884 12458.2691 6582.5783 264.7992 -121002.5271 1433.2083 0.0000 0.0000 31784.5478 -65546.1360 309.5132 -65322.5444 -65331.5245 310.6787 97.3236 128.2649 457750.6236 88.1728 87.7995 PRESSURE: 997600 -318.772 -63.6266 -357.77 -63.6266 248.7 86.7533 -357.77 86.7533 -611.906 GPRESSURE: 997600 -242.136 -66.0536 -301.441 -65.8245 246.239 178.379 -349.631 204.218 -573.696 PRESSAVG: 997600 5.43485 56.8467 -40.4503 56.8467 118.098 -15.0644 -40.4503 -15.0644 34.145 GPRESSAVG: 997600 10.0699 51.4973 -29.9929 57.7602 117.358 -20.2975 -38.0651 -19.2227 30.0175 ENERGY: 997600 2896.4126 12588.0977 6567.1605 251.2674 -120673.6962 1205.2217 0.0000 0.0000 31645.9693 -65519.5670 308.1637 -65298.6299 -65298.3667 309.6153 -227.3259 -189.8643 458519.7635 52.5594 52.4817 PRESSURE: 997650 208.167 -98.0893 76.0409 -98.0893 78.6474 110.312 76.0409 110.312 -78.9539 GPRESSURE: 997650 208.18 -21.6672 135.604 -92.6027 111.829 -37.4866 24.5588 218.142 -46.5737 PRESSAVG: 997650 -85.2196 31.7724 35.9482 31.7724 49.1574 -53.4421 35.9482 -53.4421 -75.8732 GPRESSAVG: 997650 -86.9525 28.8928 23.2197 28.6282 52.045 -49.6106 33.2288 -50.2318 -75.7283 ENERGY: 997650 2853.9848 12444.5122 6625.4983 240.6103 -120579.8173 1162.8404 0.0000 0.0000 31752.1757 -65500.1956 309.1979 -65275.8669 -65288.7807 309.4184 69.2868 91.1451 458638.0557 -37.3118 -36.8786 PRESSURE: 997700 184.317 -256.9 -39.0247 -256.9 446.839 -188.04 -39.0247 -188.04 396.303 GPRESSURE: 997700 93.405 -164.099 -132.766 -243.38 420.303 -148.829 -95.2041 -122.594 515.814 PRESSAVG: 997700 21.8142 126.955 134.522 126.955 -42.0382 -59.0992 134.522 -59.0992 -123.73 GPRESSAVG: 997700 16.7278 138.029 128.379 137.508 -38.5981 -59.5331 136.013 -54.4355 -116.27 ENERGY: 997700 2889.2624 12387.1369 6600.7387 274.8145 -120903.4434 1377.3418 0.0000 0.0000 31851.1133 -65523.0357 310.1614 -65302.4983 -65297.0675 309.5074 342.4864 343.1739 458209.4302 -47.9848 -46.0469 PRESSURE: 997750 -340.772 48.4721 -34.599 48.4721 -258.707 -165.563 -34.599 -165.563 -278.152 GPRESSURE: 997750 -204.584 -19.8601 -84.2429 -56.1816 -330.544 -128.867 11.3726 -184.953 -282.55 PRESSAVG: 997750 29.3171 82.3678 44.1833 82.3678 210.605 0.731455 44.1833 0.731455 -19.1313 GPRESSAVG: 997750 35.6061 72.6698 45.2565 80.1452 200.96 4.4696 43.5386 -2.03026 -16.8983 ENERGY: 997750 2835.1228 12523.8499 6582.6059 248.3921 -120875.8473 1232.0039 0.0000 0.0000 31966.2960 -65487.5766 311.2830 -65264.7615 -65271.0143 310.0744 -292.5437 -272.5591 458669.5326 73.5969 73.2226 PRESSURE: 997800 -56.6786 50.0097 47.6623 50.0097 218.27 226.615 47.6623 226.615 -0.730138 GPRESSURE: 997800 -108.902 150.06 152.898 52.1236 289.153 49.7634 38.2233 147.536 60.5105 PRESSAVG: 997800 -214.563 -4.54819 6.32049 -4.54819 56.7239 35.462 6.32049 35.462 -49.1401 GPRESSAVG: 997800 -219.806 -5.01592 17.1002 -11.5637 62.5401 32.9275 11.141 33.9991 -49.8149 ENERGY: 997800 2813.0639 12597.6423 6548.0068 236.4758 -120901.6729 1338.4760 0.0000 0.0000 31824.4871 -65543.5211 309.9021 -65319.2167 -65329.6188 310.8582 53.6205 80.2536 458692.7114 -68.9932 -69.0268 PRESSURE: 997850 177.941 -59.5873 231.251 -59.5873 -78.6296 201.213 231.251 201.213 -416.696 GPRESSURE: 997850 189.373 -37.2916 309.653 -161.511 -106.129 286.306 125.15 194.344 -347.189 PRESSAVG: 997850 -37.7795 -85.4556 -137.488 -85.4556 66.2343 73.6823 -137.488 73.6823 -5.30563 GPRESSAVG: 997850 -40.1751 -87.4842 -133.167 -69.4675 69.8588 80.9434 -139.598 62.3434 -8.84778 ENERGY: 997850 2872.8633 12485.6351 6534.5286 262.7596 -120657.3958 1247.0294 0.0000 0.0000 31836.7780 -65417.8018 310.0218 -65195.8597 -65197.0486 310.5241 -105.7950 -87.9815 459764.8381 7.7164 6.9453 PRESSURE: 997900 -279.21 210.459 -396.841 210.459 341.186 -64.6857 -396.841 -64.6857 -1.46228 GPRESSURE: 997900 -179.658 93.5853 -411.963 49.5518 382.559 -65.6821 -328.249 -16.6219 -70.9203 PRESSAVG: 997900 -7.6546 -87.2022 -71.0695 -87.2022 80.5932 69.3571 -71.0695 69.3571 -35.1901 GPRESSAVG: 997900 1.70361 -85.3461 -78.6788 -91.9627 81.0789 70.7039 -76.5418 73.9742 -35.8699 ENERGY: 997900 2889.6557 12458.3051 6539.7843 272.1720 -120851.9771 1470.7829 0.0000 0.0000 31900.3692 -65320.9079 310.6410 -65099.9287 -65097.8826 310.4255 20.1710 43.9934 459580.6273 12.5829 15.6376 PRESSURE: 997950 -224.763 -190.846 -24.877 -190.846 -34.5391 186.132 -24.877 186.132 149.497 GPRESSURE: 997950 -275.154 -39.4808 -97.1121 -285.081 136.094 130.093 90.498 92.6685 89.5382 PRESSAVG: 997950 -143.883 -12.0254 26.6333 -12.0254 -33.0382 -101.353 26.6333 -101.353 -24.0054 GPRESSAVG: 997950 -154.472 -8.79172 25.4932 -24.9489 -31.8515 -117.254 25.6113 -95.0402 -17.6312 ENERGY: 997950 2880.4504 12473.3043 6546.3242 270.0128 -120778.1638 1319.5899 0.0000 0.0000 31920.6580 -65367.8243 310.8386 -65149.0293 -65137.3598 310.1301 -36.6016 -16.5073 459790.6367 -66.9756 -67.9849 WRITING COORDINATES TO DCD FILE AT STEP 998000 WRITING COORDINATES TO RESTART FILE AT STEP 998000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 998000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 998000 -177.829 191.815 -145.243 191.815 -410.128 -347.682 -145.243 -347.682 -91.3019 GPRESSURE: 998000 -172.068 233 -149.708 50.421 -394.575 -292.781 -302.296 -291.736 -63.2333 PRESSAVG: 998000 -230.367 0.416868 -57.5553 0.416868 -24.0694 36.3923 -57.5553 36.3923 1.53633 GPRESSAVG: 998000 -233.909 4.18766 -61.4064 13.9554 -16.1946 38.3434 -56.2584 26.0929 -3.07124 TIMING: 998000 CPU: 7105.11, 0.0292726/step Wall: 7105.11, 0.0292725/step, 0.0325251 hours remaining, 81835 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 998000 2827.8280 12472.7403 6611.9594 255.8255 -120621.6574 1187.5629 0.0000 0.0000 31802.6269 -65463.1144 309.6892 -65238.9372 -65246.8069 309.5160 -226.4199 -209.9588 459744.4307 -84.3002 -84.3915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 998000 PRESSURE: 998050 -210.714 51.5368 305.616 51.5368 -323.109 187.46 305.616 187.46 -141.69 GPRESSURE: 998050 -179.216 95.2677 442.782 -68.1319 -303.914 108.05 244.93 209.636 -143.68 PRESSAVG: 998050 -159.892 18.0346 -3.19048 18.0346 -152.289 71.3285 -3.19048 71.3285 11.5775 GPRESSAVG: 998050 -149.132 17.3008 -5.05072 4.65786 -168.592 75.4965 -7.27745 68.6448 23.1169 ENERGY: 998050 2866.6060 12397.8091 6530.1110 275.0120 -120537.1890 1131.4165 0.0000 0.0000 31816.9339 -65519.3005 309.8285 -65296.8147 -65301.4535 309.7983 -225.1710 -208.9368 460001.9390 -100.2010 -98.2024 PRESSURE: 998100 100.273 95.9419 -204.507 95.9419 -78.3655 -0.514129 -204.507 -0.514129 430.338 GPRESSURE: 998100 81.8675 37.2505 -40.1285 90.4836 140.71 137.939 -341.602 80.8257 323.274 PRESSAVG: 998100 -200.975 -73.9923 53.6633 -73.9923 -336.312 11.1748 53.6633 11.1748 27.02 GPRESSAVG: 998100 -203.403 -74.021 45.6564 -70.6181 -325.744 22.6684 57.6269 5.10603 25.0492 ENERGY: 998100 2837.7088 12409.3875 6580.3350 247.1667 -120696.6616 1365.4896 0.0000 0.0000 31632.9319 -65623.6422 308.0368 -65396.4086 -65420.2006 309.1908 150.7482 181.9503 459430.0194 -170.0891 -168.0325 PRESSURE: 998150 -102 -80.2755 -238.083 -80.2755 25.4373 153.179 -238.083 153.179 -209.711 GPRESSURE: 998150 -49.0931 -67.6155 -296.018 55.1038 -83.2206 117.876 -378.313 198.29 -139.778 PRESSAVG: 998150 -154.398 -56.4049 -32.4261 -56.4049 -97.2785 93.4886 -32.4261 93.4886 -26.3494 GPRESSAVG: 998150 -152.708 -58.3105 -30.6073 -52.3583 -95.1032 89.7359 -23.4576 99.5426 -23.9028 ENERGY: 998150 2842.6511 12454.2288 6549.2100 266.2520 -120572.2866 1014.6721 0.0000 0.0000 31784.8862 -65660.3864 309.5165 -65442.2539 -65433.6529 309.0046 -95.4245 -90.6973 459165.4782 -92.6751 -90.5714 PRESSURE: 998200 42.7363 -25.6415 90.6469 -25.6415 -231.609 -62.8493 90.6469 -62.8493 75.0292 GPRESSURE: 998200 167.143 42.8982 1.1071 21.4851 -203.753 50.6377 58.0678 78.957 68.7703 PRESSAVG: 998200 -50.0338 -39.1715 -42.4786 -39.1715 -59.2735 -56.9989 -42.4786 -56.9989 3.80996 GPRESSAVG: 998200 -47.7029 -32.1341 -39.1027 -46.6246 -64.1742 -49.0537 -52.82 -57.3301 5.5738 ENERGY: 998200 2795.1538 12520.5113 6575.9171 265.2300 -120841.3613 1290.6136 0.0000 0.0000 31776.3542 -65617.5813 309.4334 -65393.8995 -65402.7457 309.3043 -37.9479 10.7201 458562.8748 -35.1658 -35.4344 PRESSURE: 998250 -152.387 -190.859 -316.16 -190.859 -30.0504 13.4955 -316.16 13.4955 4.13464 GPRESSURE: 998250 -81.873 -127.007 -274.582 -335.151 26.0696 -45.0372 -198.762 21.0882 51.8071 PRESSAVG: 998250 -150.222 48.1312 3.94231 48.1312 -49.0812 47.6581 3.94231 47.6581 87.7872 GPRESSAVG: 998250 -145.201 39.2477 -2.36708 51.7466 -55.0664 31.2831 9.14659 50.3522 81.9057 ENERGY: 998250 2889.1797 12522.0787 6591.6157 257.6776 -120600.0909 1019.0000 0.0000 0.0000 31806.8119 -65513.7272 309.7300 -65291.4128 -65297.4858 310.0505 -59.4341 -1.3321 458875.5432 -37.1720 -39.4540 PRESSURE: 998300 8.83107 189.488 -166.451 189.488 -10.6786 -133.748 -166.451 -133.748 -465.515 GPRESSURE: 998300 42.995 234.37 -147.023 237.74 -103.069 -32.7042 -102.527 -70.6104 -339.744 PRESSAVG: 998300 -269.148 -99.1917 -85.8967 -99.1917 85.4808 27.8238 -85.8967 27.8238 -2.93677 GPRESSAVG: 998300 -268.841 -97.2262 -86.6559 -97.4599 92.178 36.7144 -77.9658 31.8396 -5.4605 ENERGY: 998300 2894.5735 12366.1323 6528.1003 240.5370 -120782.4014 1233.2063 0.0000 0.0000 31988.1339 -65531.7181 311.4957 -65313.8310 -65300.6005 309.1920 -155.7875 -133.2725 458469.3014 -62.2014 -60.7078 PRESSURE: 998350 83.5646 171.685 255.546 171.685 130.205 -135.805 255.546 -135.805 -249.157 GPRESSURE: 998350 177.758 110.492 257.203 262.023 60.458 40.7571 228.812 -67.3064 -209.644 PRESSAVG: 998350 -156.556 -34.6354 13.344 -34.6354 -15.2133 -40.9922 13.344 -40.9922 -110.968 GPRESSAVG: 998350 -157.135 -40.471 11.2999 -31.9653 -19.448 -48.4222 10.1728 -36.3401 -104.825 ENERGY: 998350 2817.3987 12574.3203 6595.3358 245.1890 -120873.2913 1354.0205 0.0000 0.0000 31885.0539 -65401.9731 310.4919 -65181.2164 -65179.3156 310.9098 -11.7957 9.5241 457723.8646 -94.2457 -93.8027 PRESSURE: 998400 443.535 -9.79015 -48.9861 -9.79015 85.546 -199.037 -48.9861 -199.037 -25.0467 GPRESSURE: 998400 438.781 129.915 14.996 -38.5369 180.836 -181.939 -114.986 -216.376 -23.7646 PRESSAVG: 998400 84.2582 165.956 -117.964 165.956 130.581 -85.8846 -117.964 -85.8846 41.4966 GPRESSAVG: 998400 89.2959 164.231 -124.313 166.382 140.478 -88.1034 -117.636 -87.3692 34.5426 ENERGY: 998400 2813.6293 12413.8820 6566.7465 249.7238 -120767.0596 1305.6746 0.0000 0.0000 32028.5783 -65388.8250 311.8895 -65167.4325 -65166.3791 310.5568 168.0114 198.6177 457326.3439 85.4453 88.1056 PRESSURE: 998450 -323.134 58.3444 192.274 58.3444 48.9667 -102.771 192.274 -102.771 327.195 GPRESSURE: 998450 -299.056 26.1607 155.244 22.0795 103.848 -28.4541 237.184 -71.8833 356.072 PRESSAVG: 998450 -67.6955 86.3115 -63.6772 86.3115 11.5469 8.08273 -63.6772 8.08273 4.58651 GPRESSAVG: 998450 -76.1031 84.2066 -56.8943 82.5732 8.21265 12.5715 -71.4363 9.57909 18.7134 ENERGY: 998450 2934.8677 12380.1838 6547.8825 270.9427 -120944.0198 1320.1762 0.0000 0.0000 32074.6519 -65415.3150 312.3382 -65192.2418 -65195.9142 311.0924 17.6758 53.6214 457049.8969 -17.1874 -16.3924 PRESSURE: 998500 -315.948 45.3695 41.2701 45.3695 -204.423 107.149 41.2701 107.149 269.72 GPRESSURE: 998500 -383.222 134.288 -84.523 123.23 -26.5482 152.885 -26.9522 32.7417 188.181 PRESSAVG: 998500 -117.55 15.8461 -121.135 15.8461 -49.6467 -42.2919 -121.135 -42.2919 92.5903 GPRESSAVG: 998500 -108.404 14.1031 -120.744 27.8899 -53.6808 -48.7665 -116.467 -42.7633 85.4346 TIMING: 998500 CPU: 7119.78, 0.029349/step Wall: 7119.78, 0.029349/step, 0.0285337 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: 998500 2917.7890 12630.9699 6588.3604 237.7168 -120786.8055 1070.8801 0.0000 0.0000 31791.5552 -65549.5342 309.5814 -65326.1053 -65331.7489 309.9750 -83.5503 -73.8632 457551.7570 -24.8687 -25.5500 PRESSURE: 998550 84.5012 -135.696 -146.266 -135.696 -197.45 -5.77468 -146.266 -5.77468 -370.588 GPRESSURE: 998550 60.6142 -66.1603 -91.7757 -189.162 -96.5339 18.5123 -100.728 23.0671 -359.425 PRESSAVG: 998550 -225.735 8.46612 81.527 8.46612 -42.3915 -50.9977 81.527 -50.9977 -37.5464 GPRESSAVG: 998550 -224.203 11.0426 78.7727 3.97832 -37.6868 -47.8438 91.0497 -54.2241 -40.8887 ENERGY: 998550 2949.8919 12364.1272 6582.8564 272.9409 -120881.3664 1347.0921 0.0000 0.0000 31783.0368 -65581.4211 309.4985 -65360.1523 -65359.9261 310.2375 -161.1788 -131.7816 458160.2355 -101.8911 -100.9263 PRESSURE: 998600 -114.232 96.2063 -163.108 96.2063 101.822 -2.89286 -163.108 -2.89286 -152.48 GPRESSURE: 998600 -109.411 67.6021 -274.6 117.503 76.2785 14.9414 -165.483 150.049 -90.6518 PRESSAVG: 998600 -97.8554 -28.412 -61.2303 -28.412 -71.4636 42.3043 -61.2303 42.3043 26.3461 GPRESSAVG: 998600 -106.453 -20.9982 -55.9077 -32.7593 -69.5764 55.2894 -68.8124 35.8018 29.6919 ENERGY: 998600 2904.2385 12403.2370 6562.5051 252.3745 -120438.3206 949.1406 0.0000 0.0000 31866.5528 -65500.2721 310.3117 -65279.8731 -65276.7779 309.5901 -54.9634 -41.2614 458610.4804 -47.6576 -48.7791 PRESSURE: 998650 -144.148 -127.312 212.263 -127.312 -372.149 -165.012 212.263 -165.012 -169.043 GPRESSURE: 998650 -153.636 85.3353 304.211 -149.391 -243.88 -133.969 32.5936 -132.593 -222.272 PRESSAVG: 998650 -181.969 56.2987 -12.7411 56.2987 -87.851 -128.236 -12.7411 -128.236 -10.1554 GPRESSAVG: 998650 -178.358 57.7928 -10.4819 52.3337 -98.987 -137.555 -17.094 -117.332 -6.65461 ENERGY: 998650 2930.5343 12426.9545 6556.2465 262.2105 -120510.4876 1103.0996 0.0000 0.0000 31701.8132 -65529.6288 308.7075 -65307.7164 -65310.7765 308.9172 -228.4464 -206.5959 458651.2382 -93.3252 -94.6665 PRESSURE: 998700 106.098 195.052 -113.782 195.052 -24.9627 -114.829 -113.782 -114.829 -166.005 GPRESSURE: 998700 86.4291 125.272 -23.1823 18.3527 5.31079 -127.625 -77.1997 -183.018 -165.666 PRESSAVG: 998700 -97.2397 102.322 -52.3614 102.322 -63.1139 -127.191 -52.3614 -127.191 -0.936124 GPRESSAVG: 998700 -93.3708 102.948 -50.0417 99.2889 -61.4421 -135.387 -56.0212 -115.273 -3.35617 ENERGY: 998700 2869.8120 12362.4291 6513.8044 251.7173 -120651.3287 1173.2928 0.0000 0.0000 32146.7196 -65333.5535 313.0399 -65113.3611 -65105.8879 309.6011 -28.2897 -24.6421 458779.4187 -53.7633 -52.7230 PRESSURE: 998750 154.358 107.409 284.439 107.409 -525.8 100.272 284.439 100.272 243.515 GPRESSURE: 998750 213.462 240.911 239.666 139.139 -504.494 76.3643 301.142 -13.2867 236.767 PRESSAVG: 998750 85.4577 19.5333 -8.49204 19.5333 -76.5889 32.4803 -8.49204 32.4803 -114.127 GPRESSAVG: 998750 81.5629 20.2298 -8.37787 11.8907 -70.0231 43.8948 5.68183 14.5502 -110.597 ENERGY: 998750 2887.8215 12411.4091 6563.5341 253.4304 -120709.5781 1316.3284 0.0000 0.0000 31851.4485 -65425.6060 310.1646 -65200.7232 -65208.3425 309.7130 -42.6425 -18.0880 458330.8253 -35.0861 -33.0190 PRESSURE: 998800 279.159 19.8443 43.8894 19.8443 336.871 -412.204 43.8894 -412.204 282.858 GPRESSURE: 998800 268.019 -46.0332 23.7238 86.1118 473.29 -394.633 -64.2727 -327.391 267.798 PRESSAVG: 998800 -111.833 71.4726 28.0628 71.4726 -4.04698 -173.031 28.0628 -173.031 -13.4565 GPRESSAVG: 998800 -108.559 67.0704 23.9408 73.7953 -2.16538 -179.073 22.7728 -163.714 -22.0392 ENERGY: 998800 2882.6793 12542.1412 6531.3316 273.3947 -120907.0113 1420.9805 0.0000 0.0000 31758.5059 -65497.9782 309.2596 -65272.0853 -65283.3848 310.9198 299.6293 336.3690 458430.6111 -43.1122 -44.2544 PRESSURE: 998850 151.855 -92.0079 38.7681 -92.0079 -845.622 140.551 38.7681 140.551 -58.2002 GPRESSURE: 998850 87.7399 -78.5931 -109.01 -21.9105 -755.123 75.4571 -164.672 -18.0903 -32.1496 PRESSAVG: 998850 -33.0302 134.787 -41.2112 134.787 11.5402 -58.4612 -41.2112 -58.4612 27.2316 GPRESSAVG: 998850 -31.1036 133.637 -38.8648 149.158 17.6624 -65.6008 -39.0722 -56.9114 20.6399 ENERGY: 998850 2937.5309 12369.3349 6507.5516 251.1470 -120564.5781 1168.0330 0.0000 0.0000 31891.0825 -65439.8983 310.5506 -65223.4776 -65204.7337 310.3417 -250.6557 -233.1777 459121.5980 1.9139 2.3996 PRESSURE: 998900 -81.5205 -83.5954 -176.284 -83.5954 235.232 -226.748 -176.284 -226.748 466.268 GPRESSURE: 998900 -116.351 -70.9418 -95.2492 -35.3725 195.645 -249.016 -146.981 -271.362 570.645 PRESSAVG: 998900 -177.023 144.485 91.9966 144.485 -46.3868 -142.669 91.9966 -142.669 33.7866 GPRESSAVG: 998900 -181.914 140.571 87.3795 132.15 -50.6449 -132.501 89.6332 -146.361 40.3417 ENERGY: 998900 2835.1105 12511.4587 6568.4367 262.6058 -120391.4540 1163.3838 0.0000 0.0000 31684.0523 -65366.4061 308.5346 -65142.5359 -65154.3037 308.7176 206.6600 216.6464 458876.1442 -63.2077 -64.0725 PRESSURE: 998950 -68.5622 41.9718 -85.4212 41.9718 -540.587 -232.923 -85.4212 -232.923 -259.333 GPRESSURE: 998950 -45.7552 18.9154 -127.473 152.042 -511.555 -197.658 13.9949 -180.07 -173.873 PRESSAVG: 998950 -215.578 -74.4346 -73.2199 -74.4346 -134.818 -3.66493 -73.2199 -3.66493 -45.9651 GPRESSAVG: 998950 -217.981 -73.8487 -70.6227 -83.5918 -137.279 -11.7114 -64.2732 6.53131 -48.0189 ENERGY: 998950 2889.4985 12418.8293 6457.2668 256.2020 -120382.8227 1011.2544 0.0000 0.0000 31919.4948 -65430.2769 310.8273 -65209.8896 -65203.5065 309.5897 -289.4943 -243.7276 459434.8006 -132.1202 -134.4262 WRITING COORDINATES TO DCD FILE AT STEP 999000 WRITING COORDINATES TO RESTART FILE AT STEP 999000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 999000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 999000 83.7112 50.047 -294.396 50.047 -81.5401 -337.169 -294.396 -337.169 51.431 GPRESSURE: 999000 115.45 100.406 -271.549 156.23 -52.3 -298.194 -381.612 -333.569 120.317 PRESSAVG: 999000 -217.498 21.5947 -18.3521 21.5947 -190.92 -120.338 -18.3521 -120.338 -34.3999 GPRESSAVG: 999000 -214.166 24.7415 -20.6797 35.5019 -190.971 -125.272 -19.6658 -124.917 -36.1197 TIMING: 999000 CPU: 7134.43, 0.0293056/step Wall: 7134.43, 0.0293056/step, 0.0244213 hours remaining, 81817 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 999000 2905.0159 12476.8382 6513.6737 253.6139 -120464.1318 1120.3109 0.0000 0.0000 31794.9089 -65399.7703 309.6141 -65181.5063 -65168.6001 310.1979 17.8674 61.1557 459322.7230 -147.6060 -147.0853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 999000 PRESSURE: 999050 -62.4961 246.411 31.004 246.411 182.845 -22.9895 31.004 -22.9895 -483.688 GPRESSURE: 999050 -120.732 220.226 -1.53387 256.787 239.878 106.525 19.8578 -30.9193 -410.446 PRESSAVG: 999050 -1.90721 145.242 -95.5497 145.242 22.9956 78.6264 -95.5497 78.6264 -36.7107 GPRESSAVG: 999050 -2.85709 161.945 -99.6149 149.077 19.1311 88.7376 -107.867 68.0776 -32.5359 ENERGY: 999050 2888.8574 12480.1663 6569.9834 270.9295 -121001.4688 1272.6310 0.0000 0.0000 31971.2391 -65547.6622 311.3311 -65323.7780 -65331.4542 310.2339 -121.1131 -97.1003 459392.2388 -5.2075 -5.4206 PRESSURE: 999100 -79.8901 68.2877 -76.5212 68.2877 266.629 14.2299 -76.5212 14.2299 -212.789 GPRESSURE: 999100 118.059 -11.0497 -72.6712 75.9119 193.149 -141.422 -83.4606 -45.536 -231.457 PRESSAVG: 999100 -46.9082 147.055 -84.1434 147.055 -82.4232 -29.547 -84.1434 -29.547 -30.7135 GPRESSAVG: 999100 -47.0215 128.874 -70.8461 144.928 -85.8834 -36.6938 -71.8392 -28.639 -29.5424 ENERGY: 999100 2900.1285 12498.4580 6542.3502 250.7229 -120896.3110 1241.8213 0.0000 0.0000 31824.2850 -65638.5452 309.9001 -65418.4686 -65411.1096 310.0984 -8.6835 26.5836 459653.5433 -53.3483 -54.1491 PRESSURE: 999150 20.0955 -167.921 -150.848 -167.921 -558.545 23.5901 -150.848 23.5901 118.373 GPRESSURE: 999150 77.8005 -169.451 -261.958 -103.987 -508.85 -28.4662 -197.63 13.8026 63.5593 PRESSAVG: 999150 -1.3488 -133.386 -13.4543 -133.386 -24.7944 -35.7419 -13.4543 -35.7419 23.2783 GPRESSAVG: 999150 7.91107 -130.06 -18.4706 -141.849 -27.527 -43.8507 -14.709 -30.4137 18.7317 ENERGY: 999150 2903.7578 12423.9774 6528.1339 265.7695 -120529.4822 1026.0331 0.0000 0.0000 31792.4795 -65589.3310 309.5904 -65370.0747 -65362.4940 309.4339 -140.0255 -122.4967 459729.2887 -0.9550 -0.2948 PRESSURE: 999200 38.1186 242.828 218.434 242.828 136.115 41.9322 218.434 41.9322 276.146 GPRESSURE: 999200 21.3155 138.88 335.102 135.055 142.683 -70.8757 109.135 13.6702 265.665 PRESSAVG: 999200 42.9729 16.0094 65.2875 16.0094 -77.7883 24.0291 65.2875 24.0291 -62.9129 GPRESSAVG: 999200 35.913 17.3551 71.8891 21.8733 -74.13 37.3189 55.4617 23.1496 -58.4883 ENERGY: 999200 2898.4205 12524.9303 6538.6214 272.6183 -120944.2281 1366.5381 0.0000 0.0000 31954.0992 -65389.0004 311.1642 -65165.5004 -65175.3126 309.5989 150.1264 143.2212 459661.4979 -32.5761 -32.2351 PRESSURE: 999250 -48.3056 -86.7988 148.657 -86.7988 241.85 -384.87 148.657 -384.87 128.162 GPRESSURE: 999250 -6.40708 -92.1497 127.032 -24.7642 246.502 -352.196 108.157 -334.219 93.9011 PRESSAVG: 999250 -5.80975 -12.7451 -15.139 -12.7451 57.3976 -72.5416 -15.139 -72.5416 -40.7952 GPRESSAVG: 999250 -2.87234 -13.6417 -17.6777 -16.0262 57.0745 -83.5689 -5.47472 -70.2699 -41.6177 ENERGY: 999250 2861.9195 12600.3913 6529.8763 261.5298 -120971.4657 1444.0704 0.0000 0.0000 31797.0430 -65476.6355 309.6348 -65256.1146 -65246.8463 310.5276 107.2355 111.3320 459166.5314 3.5976 4.1948 PRESSURE: 999300 -47.616 -159.064 -133.583 -159.064 -284.934 39.2708 -133.583 39.2708 -566.668 GPRESSURE: 999300 -107.863 -207.522 -82.7945 -42.6001 -146.222 -77.8827 54.7432 -154.303 -604.912 PRESSAVG: 999300 -15.9183 -8.9699 37.7751 -8.9699 31.3503 -65.0779 37.7751 -65.0779 -12.245 GPRESSAVG: 999300 -23.2928 -15.7021 46.0453 -1.0026 39.5265 -66.071 46.1985 -53.1833 -12.0583 ENERGY: 999300 2963.9141 12526.4358 6560.4792 261.6205 -120877.3559 1361.0032 0.0000 0.0000 31725.7825 -65478.1207 308.9409 -65255.5977 -65255.1861 310.9882 -299.7391 -286.3324 459342.1402 1.0623 1.3918 PRESSURE: 999350 -197.439 95.3222 307.461 95.3222 -54.5311 -248.464 307.461 -248.464 -12.0535 GPRESSURE: 999350 -98.0391 165.056 365.202 -38.3467 -156.757 -181.647 19.3349 -254.928 78.1362 PRESSAVG: 999350 28.2519 2.49088 -42.006 2.49088 -200.74 -129.899 -42.006 -129.899 -91.5334 GPRESSAVG: 999350 37.8051 7.82431 -48.807 8.468 -205.434 -128.589 -41.912 -142.88 -91.9346 ENERGY: 999350 2898.1864 12419.8056 6549.0613 270.5013 -120543.7287 1049.1848 0.0000 0.0000 31842.6221 -65514.3673 310.0787 -65293.3211 -65287.5160 310.0589 -88.0079 -58.8867 458460.9427 -88.0071 -86.5213 PRESSURE: 999400 -40.8808 -149.25 -36.1327 -149.25 -496.043 207.523 -36.1327 207.523 6.43357 GPRESSURE: 999400 -121.805 -108.228 -56.4367 -53.6506 -498.625 150.457 35.0074 293.847 130.089 PRESSAVG: 999400 -36.8495 -13.6652 74.0712 -13.6652 -24.4317 -85.2516 74.0712 -85.2516 -6.85206 GPRESSAVG: 999400 -45.9355 -8.74709 78.3738 -13.1674 -17.4882 -82.3778 69.9735 -72.6613 -0.433883 ENERGY: 999400 2937.8909 12525.2941 6540.6659 276.4441 -121030.8554 1419.0708 0.0000 0.0000 31817.3762 -65514.1135 309.8328 -65291.6720 -65293.0856 309.6122 -176.8300 -163.4470 457511.1481 -22.7111 -21.2859 PRESSURE: 999450 314.431 194.328 81.0776 194.328 55.5786 -221.6 81.0776 -221.6 114.224 GPRESSURE: 999450 299.046 151.142 74.045 18.9578 134.609 -121.639 95.8635 -310.027 124.631 PRESSAVG: 999450 121.025 -75.5327 -49.6335 -75.5327 43.7014 -11.6622 -49.6335 -11.6622 21.6161 GPRESSAVG: 999450 113.445 -80.5695 -48.629 -85.0551 47.8363 -12.8703 -48.709 -20.1134 25.868 ENERGY: 999450 2837.2273 12436.7737 6511.7431 267.8821 -120966.8450 1437.7163 0.0000 0.0000 31857.0988 -65618.4038 310.2197 -65400.9859 -65385.6888 310.2435 161.4112 186.0954 458017.1831 62.1143 62.3832 PRESSURE: 999500 -453.254 -0.426451 96.6965 -0.426451 -366.56 25.706 96.6965 25.706 45.8573 GPRESSURE: 999500 -410.413 -41.6912 32.9368 -61.6526 -414.883 -195.827 108.529 51.8902 142.887 PRESSAVG: 999500 31.4524 -8.13382 47.416 -8.13382 -147.337 -113.637 47.416 -113.637 25.66 GPRESSAVG: 999500 35.5543 -8.16464 38.6986 -7.49942 -148.437 -112.531 42.1913 -115.869 11.5776 TIMING: 999500 CPU: 7148.94, 0.0290139/step Wall: 7148.94, 0.0290139/step, 0.0201485 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: 999500 2880.0483 12464.2854 6584.0573 264.0381 -120791.1516 1177.7538 0.0000 0.0000 31730.1340 -65690.8347 308.9833 -65464.9590 -65483.0593 309.7787 -257.9856 -227.4698 458227.2199 -30.0749 -33.7683 PRESSURE: 999550 331.87 -20.8343 -60.2995 -20.8343 30.8397 -63.3708 -60.2995 -63.3708 207.032 GPRESSURE: 999550 363.063 -8.65579 31.0538 42.8462 -16.6348 -60.1237 -8.70996 -109.438 331.563 PRESSAVG: 999550 -129.281 82.9208 12.9479 82.9208 -217.48 -75.3707 12.9479 -75.3707 40.613 GPRESSAVG: 999550 -128.911 81.1032 18.0453 94.4588 -219.61 -79.0884 11.8529 -87.8185 41.9519 ENERGY: 999550 2871.7573 12489.8545 6541.1980 265.3765 -120627.2168 1093.5246 0.0000 0.0000 31761.7257 -65603.7803 309.2909 -65383.4180 -65382.5743 309.5052 189.9140 225.9971 457639.9023 -102.0494 -102.1897 PRESSURE: 999600 451.627 42.3585 111.834 42.3585 227.779 -397.636 111.834 -397.636 -281.726 GPRESSURE: 999600 458.829 22.1439 161.622 -86.9265 268.198 -337.979 34.8961 -299.058 -251.452 PRESSAVG: 999600 130.491 -22.7364 42.835 -22.7364 22.5922 -96.9006 42.835 -96.9006 -12.0161 GPRESSAVG: 999600 124.991 -15.7592 35.3076 -33.8995 30.3348 -101.214 47.3235 -86.2076 -4.98515 ENERGY: 999600 2887.5984 12340.5202 6626.2633 270.7117 -120936.3978 1385.0431 0.0000 0.0000 31886.6033 -65539.6578 310.5070 -65317.9539 -65321.5629 309.9958 132.5602 158.5251 457888.2501 47.0223 50.1137 PRESSURE: 999650 9.5282 -212.085 -121.795 -212.085 340.812 -8.85074 -121.795 -8.85074 -172.169 GPRESSURE: 999650 48.5165 -205.271 -167.77 -199.396 383.931 67.5652 -149.998 -26.9351 -186.753 PRESSAVG: 999650 -153.236 49.1418 65.0318 49.1418 -26.7037 54.7367 65.0318 54.7367 37.2905 GPRESSAVG: 999650 -150.81 45.7972 73.4046 50.5042 -26.2408 43.903 54.1866 77.0518 32.571 ENERGY: 999650 2828.2995 12543.0444 6541.3799 280.4486 -120662.9724 1252.0937 0.0000 0.0000 31621.5898 -65596.1166 307.9263 -65372.4727 -65380.3288 310.3619 59.3904 81.8984 457875.4034 -47.5497 -48.1601 PRESSURE: 999700 100.379 -87.6175 -223.07 -87.6175 238.856 151.949 -223.07 151.949 -240.792 GPRESSURE: 999700 142.47 -69.3485 -210.461 -136.752 272.63 222.161 -161.894 243.404 -216.531 PRESSAVG: 999700 133.374 43.7718 -78.5406 43.7718 219.825 -48.3145 -78.5406 -48.3145 72.6738 GPRESSAVG: 999700 134.813 53.5061 -82.3795 40.3237 214.783 -40.5088 -68.9799 -58.3254 79.7866 ENERGY: 999700 2865.3979 12476.1697 6531.2425 274.8435 -121092.1593 1564.1623 0.0000 0.0000 31770.4645 -65609.8790 309.3760 -65388.1717 -65388.5626 309.8479 32.8145 66.1898 457640.4703 141.9576 143.1277 PRESSURE: 999750 41.6915 309.533 -611.551 309.533 94.0083 123.084 -611.551 123.084 -420.694 GPRESSURE: 999750 16.6436 311.925 -484.39 362.809 92.5369 52.6064 -619.571 -58.902 -367.44 PRESSAVG: 999750 157.63 152.919 80.5151 152.919 187.513 -123.559 80.5151 -123.559 49.5482 GPRESSAVG: 999750 150.539 141.265 91.896 155.276 186.694 -123.071 83.2303 -121.367 51.2289 ENERGY: 999750 2880.6151 12529.3483 6606.9067 254.1964 -120812.5113 1151.5692 0.0000 0.0000 31870.4151 -65519.4604 310.3493 -65297.0666 -65302.8178 310.6227 -94.9982 -86.0866 457466.9410 131.5640 129.4872 PRESSURE: 999800 -120.66 207.459 188.176 207.459 -53.4473 -269.144 188.176 -269.144 241.933 GPRESSURE: 999800 13.7615 192.669 92.0763 172.71 6.67165 -164.981 110.034 -219.005 130.571 PRESSAVG: 999800 -177.817 -16.5291 -114.585 -16.5291 59.2187 -33.7051 -114.585 -33.7051 21.991 GPRESSAVG: 999800 -167.845 -12.8832 -123.64 -16.401 58.6835 -31.206 -116.09 -35.0932 19.7143 ENERGY: 999800 2845.4303 12377.6481 6577.0241 273.2227 -120701.6662 1274.0982 0.0000 0.0000 31718.2763 -65635.9665 308.8678 -65413.4118 -65420.6775 309.7110 22.6087 50.3348 458041.6598 -32.2024 -29.8156 PRESSURE: 999850 125.783 108.084 142.949 108.084 -75.0523 -76.2114 142.949 -76.2114 409.646 GPRESSURE: 999850 178.933 131.7 204.404 177.43 -0.718233 -111.726 171.892 -111.234 404.11 PRESSAVG: 999850 -85.475 49.0244 49.9132 49.0244 70.4148 -68.7231 49.9132 -68.7231 -51.1578 GPRESSAVG: 999850 -83.2043 43.412 53.7203 57.2097 67.6014 -75.391 44.7621 -76.6561 -48.3599 ENERGY: 999850 2883.1876 12386.4235 6539.5801 276.8918 -120947.3536 1394.9634 0.0000 0.0000 31860.3097 -65605.9975 310.2509 -65386.9724 -65382.5620 309.6715 153.4590 194.1083 458010.8657 -22.0727 -21.3209 PRESSURE: 999900 312.913 83.7531 280.912 83.7531 296.574 -392.763 280.912 -392.763 -21.0356 GPRESSURE: 999900 264.451 -93.988 469.633 -15.9908 247.836 -251.5 178.606 -492.75 170.978 PRESSAVG: 999900 -51.7679 47.3609 109.176 47.3609 63.6428 -3.79708 109.176 -3.79708 36.4592 GPRESSAVG: 999900 -59.7192 47.7343 122.211 39.6397 69.3095 10.2424 101.84 2.19532 35.6145 ENERGY: 999900 2947.5775 12358.5079 6579.7977 276.2788 -120851.2022 1375.1009 0.0000 0.0000 31828.7316 -65485.2077 309.9434 -65266.5972 -65258.6887 309.4939 196.1503 227.7551 457952.6741 16.1114 15.0682 PRESSURE: 999950 -128.253 -94.0489 96.4203 -94.0489 118.849 183.639 96.4203 183.639 -286.977 GPRESSURE: 999950 -114.796 -51.7566 62.7796 -29.629 97.6818 13.3736 69.6653 74.7176 -241.258 PRESSAVG: 999950 28.3997 -27.7546 -74.4998 -27.7546 -20.6877 -128.194 -74.4998 -128.194 24.3505 GPRESSAVG: 999950 35.8125 -34.9247 -85.6107 -26.5482 -18.2546 -141.204 -64.8427 -113.554 18.7857 ENERGY: 999950 2933.2791 12368.6568 6535.1002 268.8124 -120828.7368 1377.0196 0.0000 0.0000 31821.2517 -65524.6170 309.8706 -65306.3168 -65297.5457 309.8979 -98.7936 -86.1240 458323.9316 10.6875 12.1145 WRITING COORDINATES TO DCD FILE AT STEP 1000000 WRITING COORDINATES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1000000 -35.7722 -243.47 24.1544 -243.47 411.501 148.32 24.1544 148.32 -70.5869 GPRESSURE: 1000000 -37.9193 -143.866 27.1744 -257.101 438.154 184.357 -3.82946 9.50689 -46.6534 PRESSAVG: 1000000 105.534 -9.17142 60.6648 -9.17142 59.4874 152.158 60.6648 152.158 -29.6327 GPRESSAVG: 1000000 103.475 -6.34028 61.2385 -16.1326 57.2455 163.092 44.2033 132.323 -28.6312 TIMING: 1000000 CPU: 7163.41, 0.0289438/step Wall: 7163.41, 0.0289437/step, 0.0160799 hours remaining, 81820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000000 2872.3769 12358.8931 6624.1553 257.0546 -120619.2521 1321.6888 0.0000 0.0000 31700.1845 -65484.8990 308.6917 -65264.2557 -65261.8914 308.8372 101.7140 117.8604 458117.0835 45.1294 44.0297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000000 PRESSURE: 1000050 211.093 -94.5826 -315.165 -94.5826 -19.0363 57.5174 -315.165 57.5174 140.281 GPRESSURE: 1000050 220.56 -53.9913 -223.757 -114.201 57.4601 93.1894 -194.536 48.5254 123.887 PRESSAVG: 1000050 35.2707 -80.6534 -23.2354 -80.6534 -55.7972 -7.31276 -23.2354 -7.31276 -18.6059 GPRESSAVG: 1000050 33.6464 -70.9823 -15.6281 -69.5322 -50.2217 -10.4459 -12.0501 4.95048 -15.4973 ENERGY: 1000050 2890.7473 12563.5404 6551.3000 257.4107 -120881.2455 1482.2783 0.0000 0.0000 31711.0260 -65424.9429 308.7972 -65204.1508 -65203.7532 309.8779 110.7791 133.9688 458347.9204 -13.0442 -10.6909 PRESSURE: 1000100 -391.838 134.758 310.714 134.758 -165.658 -41.7956 310.714 -41.7956 -251.844 GPRESSURE: 1000100 -383.629 244.776 183.772 -27.714 -167.646 -245.814 82.9065 -130.271 -218.571 PRESSAVG: 1000100 125.447 16.0261 60.372 16.0261 125.018 -112.402 60.372 -112.402 37.4494 GPRESSAVG: 1000100 123.46 14.3541 50.366 9.89609 121.102 -113.657 66.7471 -115.261 40.9681 ENERGY: 1000100 2911.8723 12651.4253 6586.9568 285.1168 -120684.4708 1109.6087 0.0000 0.0000 31720.0886 -65419.4024 308.8855 -65195.9431 -65205.0917 310.4086 -269.7800 -256.6151 458103.2474 95.9712 95.1770 PRESSURE: 1000150 -57.6566 -252.354 65.0034 -252.354 87.9413 26.9782 65.0034 26.9782 -221.92 GPRESSURE: 1000150 39.2183 -191.9 130.332 -76.1279 82.7427 -17.9201 26.382 93.5314 -180.648 PRESSAVG: 1000150 -40.2522 -17.9716 211.714 -17.9716 -124.059 35.4813 211.714 35.4813 -76.5398 GPRESSAVG: 1000150 -40.939 -17.4371 220.908 -14.8766 -126.481 40.4734 208.598 33.3215 -78.7063 ENERGY: 1000150 2850.5324 12439.9357 6612.2168 269.8957 -120608.0069 1204.5764 0.0000 0.0000 31778.2952 -65452.5546 309.4523 -65231.7955 -65228.6342 309.8704 -63.8785 -19.5625 457678.6285 -80.2837 -82.0420 PRESSURE: 1000200 2.80289 35.6866 234.564 35.6866 291.845 -169.183 234.564 -169.183 285.604 GPRESSURE: 1000200 -13.1714 0.767273 212.064 89.3042 330.919 -155.264 265.863 -136.941 308.974 PRESSAVG: 1000200 -40.2246 -46.7885 49.3836 -46.7885 33.285 41.6054 49.3836 41.6054 -2.45125 GPRESSAVG: 1000200 -28.5546 -65.8415 48.3523 -38.4949 33.3721 40.1696 55.8201 51.334 -9.10473 ENERGY: 1000200 2861.4749 12450.1592 6605.4438 276.9356 -121026.3251 1306.4780 0.0000 0.0000 32040.0160 -65485.8176 312.0009 -65265.0928 -65261.9272 310.2061 193.4172 208.9070 457556.4182 -3.1303 -1.4291 PRESSURE: 1000250 -217.502 -560.492 452.326 -560.492 323.659 -335.202 452.326 -335.202 -55.3147 GPRESSURE: 1000250 -87.7037 -488.364 307.224 -490.602 215.35 -254.216 355.562 -237.936 -28.0146 PRESSAVG: 1000250 -46.4599 27.7813 -36.1794 27.7813 13.5818 -89.1533 -36.1794 -89.1533 -8.9113 GPRESSAVG: 1000250 -48.1621 32.8482 -35.6343 16.917 18.5583 -87.3771 -40.054 -99.3563 -2.23551 ENERGY: 1000250 2968.8645 12551.3206 6652.3372 251.3141 -120984.0074 1407.6853 0.0000 0.0000 31659.6586 -65492.8271 308.2970 -65268.7035 -65279.2486 310.3754 16.9472 33.2105 457570.2377 -13.9298 -10.6131 PRESSURE: 1000300 -163.091 -34.7654 201.043 -34.7654 142.285 -260.011 201.043 -260.011 70.599 GPRESSURE: 1000300 -128.821 -19.939 214.279 -90.9505 274.254 -221.747 50.264 -400.368 -11.8408 PRESSAVG: 1000300 -134.891 63.8229 165.466 63.8229 220.951 2.2482 165.466 2.2482 -21.175 GPRESSAVG: 1000300 -132.313 63.0075 163.62 65.2913 222.905 -0.730567 162.537 2.00078 -26.6995 ENERGY: 1000300 2929.9871 12516.3873 6571.1509 258.7916 -120883.4055 1318.0787 0.0000 0.0000 31869.4646 -65419.5452 310.3401 -65198.9276 -65195.5110 310.5069 16.5977 44.5309 457677.4084 21.6283 21.2975 PRESSURE: 1000350 -345.126 1.2254 -257.57 1.2254 -257.24 -102.443 -257.57 -102.443 -409.036 GPRESSURE: 1000350 -460.498 109.467 -120.538 113.825 -82.4476 -81.1045 -43.3673 -98.008 -381.408 PRESSAVG: 1000350 93.0165 98.5052 73.6381 98.5052 130.73 -62.252 73.6381 -62.252 32.4643 GPRESSAVG: 1000350 89.1433 99.7759 73.0741 98.8389 137.057 -55.8725 72.4268 -58.2838 29.4692 ENERGY: 1000350 2945.0642 12481.0630 6553.2750 247.0914 -121090.5964 1374.2086 0.0000 0.0000 31967.7001 -65522.1941 311.2967 -65302.0827 -65294.9935 310.2677 -337.1338 -308.1180 458002.7592 85.4037 85.2232 LDB: TIME 7181.71 LOAD: AVG 2.65935 MAX 2.76497 PROXIES: TOTAL 496 MAXPE 10 MAXPATCH 7 None 0.80811 LDB: TIME 7181.71 LOAD: AVG 2.65935 MAX 2.71182 PROXIES: TOTAL 500 MAXPE 10 MAXPATCH 8 Refine 0.80811 PRESSURE: 1000400 -100.34 -207.567 -50.8071 -207.567 270.279 -33.4343 -50.8071 -33.4343 -748.675 GPRESSURE: 1000400 -44.0352 -186.836 -85.1261 -258.603 208.457 11.562 -27.1831 -163.298 -700.376 PRESSAVG: 1000400 129.049 43.5708 32.3622 43.5708 15.6342 -124.936 32.3622 -124.936 -69.68 GPRESSAVG: 1000400 120.716 52.6234 41.4447 50.9449 17.6526 -123.24 22.3404 -131.997 -61.195 ENERGY: 1000400 2847.5685 12612.7381 6566.2407 285.6124 -120974.2569 1218.8311 0.0000 0.0000 32017.1922 -65426.0740 311.7786 -65202.2423 -65211.3927 310.4940 -192.9120 -178.6515 458836.4820 25.0012 25.7245 PRESSURE: 1000450 -262.252 11.63 353.989 11.63 63.4061 -82.156 353.989 -82.156 291.796 GPRESSURE: 1000450 -196.405 -219.862 265.504 59.0017 -6.77583 -3.29743 372.524 -152.18 374.132 PRESSAVG: 1000450 193.482 8.09942 95.0502 8.09942 98.1788 -46.305 95.0502 -46.305 -58.0431 GPRESSAVG: 1000450 201.175 4.08382 75.255 -8.25273 92.2721 -41.9116 94.0666 -33.4673 -54.7199 ENERGY: 1000450 2903.8546 12474.8128 6571.3792 256.8219 -121062.9362 1426.8859 0.0000 0.0000 31840.1626 -65589.0192 310.0547 -65367.6376 -65361.6899 310.4079 30.9833 56.9839 457542.7162 77.8724 79.5757 PRESSURE: 1000500 363.049 66.2203 -14.4649 66.2203 50.0594 -30.4266 -14.4649 -30.4266 54.1217 GPRESSURE: 1000500 286.195 163.892 206.573 107.118 168.516 -170.123 78.4243 -77.1856 54.3077 PRESSAVG: 1000500 7.93088 86.4255 179.225 86.4255 106.007 -98.2534 179.225 -98.2534 31.7615 GPRESSAVG: 1000500 6.6073 79.5372 188.043 96.9522 110.261 -98.9796 189.625 -97.3881 34.1471 TIMING: 1000500 CPU: 7177.92, 0.0290058/step Wall: 7177.92, 0.0290058/step, 0.0120858 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: 1000500 2970.3620 12467.0895 6528.5634 251.5097 -120934.5029 1358.9340 0.0000 0.0000 31833.7121 -65524.3322 309.9919 -65299.7587 -65309.4534 309.6891 155.7433 169.6731 457142.0456 48.5666 50.3384 PRESSURE: 1000550 63.3644 -207.406 -54.8071 -207.406 -125.155 -14.7193 -54.8071 -14.7193 -97.1154 GPRESSURE: 1000550 106.882 -150.19 -90.4225 -165.297 -123.814 -129.715 -29.1088 -101.634 -144.471 PRESSAVG: 1000550 240.919 5.4945 4.39328 5.4945 22.8091 -71.1565 4.39328 -71.1565 117.905 GPRESSAVG: 1000550 248.921 6.48267 3.61585 2.08539 20.4489 -69.0542 -0.174526 -79.3778 115.24 ENERGY: 1000550 2859.4240 12446.1466 6557.0808 265.1995 -120693.1158 1130.5283 0.0000 0.0000 31901.3344 -65533.4022 310.6504 -65314.6658 -65303.0216 310.4426 -52.9685 -53.8011 458318.6385 127.2110 128.2035 PRESSURE: 1000600 -184.603 -197.944 -39.503 -197.944 -352.303 49.6075 -39.503 49.6075 -509.279 GPRESSURE: 1000600 -257.256 -222.399 39.658 -127.252 -357.642 103.708 -22.7856 29.3656 -317.526 PRESSAVG: 1000600 -2.26494 -39.0205 90.8264 -39.0205 -112 23.2472 90.8264 23.2472 -22.5868 GPRESSAVG: 1000600 -5.35435 -51.9116 97.6955 -36.6098 -118.346 22.6897 92.8598 26.5984 -16.1501 ENERGY: 1000600 2913.8685 12480.2637 6521.0306 260.7851 -120843.2905 1208.1820 0.0000 0.0000 31870.2936 -65588.8669 310.3481 -65368.3963 -65364.0074 310.0119 -348.7281 -310.8080 458394.6849 -45.6174 -46.6169 PRESSURE: 1000650 171.431 49.0219 -67.7292 49.0219 -335.345 -261.287 -67.7292 -261.287 313.962 GPRESSURE: 1000650 261.77 158.579 -38.6046 -2.0028 -191.895 -351.553 146.06 -244.235 152.836 PRESSAVG: 1000650 13.4009 13.7718 35.0885 13.7718 -131.423 112.988 35.0885 112.988 46.1474 GPRESSAVG: 1000650 14.588 29.5175 35.9088 15.569 -125.507 114.187 23.3228 111.205 43.2906 ENERGY: 1000650 2869.3193 12552.2836 6555.2421 263.2379 -120844.4833 1359.4735 0.0000 0.0000 31638.6169 -65606.3101 308.0921 -65382.9837 -65391.8870 309.9253 50.0160 74.2371 458023.7555 -23.9582 -22.5429 PRESSURE: 1000700 343.552 231.485 24.9716 231.485 -114.927 51.8938 24.9716 51.8938 -610.527 GPRESSURE: 1000700 308.387 195.611 -51.7806 137.932 -104.154 134.392 92.7172 -20.8374 -531.664 PRESSAVG: 1000700 89.2682 14.234 82.4434 14.234 -93.2197 -13.3111 82.4434 -13.3111 -41.0855 GPRESSAVG: 1000700 92.1541 13.7493 83.5237 16.1146 -85.9893 -8.92697 93.861 -11.5863 -44.3059 ENERGY: 1000700 2943.0429 12342.0261 6564.9257 273.2242 -120987.1827 1291.0750 0.0000 0.0000 31955.7698 -65617.1190 311.1805 -65399.1604 -65388.5143 309.7624 -127.3008 -109.1436 458309.5018 -15.0123 -12.7137 PRESSURE: 1000750 476.149 178.744 -92.3517 178.744 55.4965 173.47 -92.3517 173.47 345.525 GPRESSURE: 1000750 543.186 106.755 9.74221 181.665 39.0136 124.751 -51.7073 118.167 404.1 PRESSAVG: 1000750 -32.1835 -40.7866 19.8567 -40.7866 -103.424 -54.011 19.8567 -54.011 -7.95985 GPRESSAVG: 1000750 -36.489 -59.2665 9.09396 -30.0736 -108.408 -55.7489 18.1714 -43.2859 7.00949 ENERGY: 1000750 2918.1585 12394.7099 6620.4875 280.1215 -120867.1928 1463.4130 0.0000 0.0000 31720.3257 -65469.9769 308.8878 -65247.9485 -65253.8627 309.9635 292.3902 328.7664 457461.4256 -47.8558 -45.9625 PRESSURE: 1000800 -158.766 -302.568 -199.533 -302.568 165.823 -129.951 -199.533 -129.951 -103.233 GPRESSURE: 1000800 -104.411 -217.158 -275.912 -144.499 214.631 -122.503 -72.7699 24.2815 -152.312 PRESSAVG: 1000800 21.1796 35.1677 -154.49 35.1677 36.6234 -17.9835 -154.49 -17.9835 -50.916 GPRESSAVG: 1000800 32.2353 46.7679 -146.849 36.491 29.5796 -13.5321 -152.439 -17.1774 -56.1077 ENERGY: 1000800 2890.2995 12456.9967 6607.7617 250.2665 -120721.0729 1236.9935 0.0000 0.0000 31809.8770 -65468.8778 309.7598 -65246.7915 -65252.7621 309.8159 -32.0586 -14.0305 458213.3261 2.2957 1.9024 PRESSURE: 1000850 -63.9252 27.4329 -64.5305 27.4329 388.627 39.397 -64.5305 39.397 113.421 GPRESSURE: 1000850 -166.922 106.891 -86.9859 -172.837 482.328 -67.376 16.374 23.6957 195.64 PRESSAVG: 1000850 -22.8157 13.585 46.8467 13.585 153.579 -18.6986 46.8467 -18.6986 20.6082 GPRESSAVG: 1000850 -23.136 21.3029 40.6705 -4.52124 154.182 -30.0331 46.6888 -15.9957 24.2116 ENERGY: 1000850 2892.7930 12421.2141 6542.8659 255.2957 -120739.3055 1266.4280 0.0000 0.0000 31871.5497 -65489.1590 310.3604 -65268.3996 -65263.4001 309.9123 146.0409 170.3484 458562.6832 50.4570 51.7525 PRESSURE: 1000900 -432.974 61.7534 71.6615 61.7534 -208.976 -21.4744 71.6615 -21.4744 669.982 GPRESSURE: 1000900 -375.643 -104.019 159.275 110.405 -118.258 4.32368 42.4194 -132.839 570.24 PRESSAVG: 1000900 -117.661 47.2606 -7.15778 47.2606 -143.763 -141.95 -7.15778 -141.95 3.15888 GPRESSAVG: 1000900 -126.714 34.4045 -8.28766 47.9628 -134.715 -143.74 -19.6915 -141.517 -1.09249 ENERGY: 1000900 2827.4077 12517.4200 6555.7482 268.5700 -120727.3246 1156.2195 0.0000 0.0000 31953.5608 -65448.3985 311.1590 -65228.6681 -65220.2185 309.7390 9.3440 25.4462 457758.3096 -86.0881 -87.5070 PRESSURE: 1000950 445.608 -202.481 -120.878 -202.481 -486.144 162.194 -120.878 162.194 -252.779 GPRESSURE: 1000950 503.552 -131.222 -47.3819 -147.15 -392.591 184.679 -137.145 11.9011 -304.873 PRESSAVG: 1000950 112.204 -40.5151 88.8911 -40.5151 43.0904 73.269 88.8911 73.269 19.0745 GPRESSAVG: 1000950 119.241 -37.0593 84.5608 -35.4477 39.6267 87.4144 96.7715 57.3211 20.0981 ENERGY: 1000950 2863.7456 12467.2025 6603.0824 237.6981 -121000.5221 1470.4193 0.0000 0.0000 32001.5610 -65356.8131 311.6264 -65138.1695 -65128.9881 311.1279 -97.7718 -64.6372 457528.5589 58.1230 59.6553 WRITING COORDINATES TO DCD FILE AT STEP 1001000 WRITING COORDINATES TO RESTART FILE AT STEP 1001000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1001000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1001000 493.932 90.807 -54.1754 90.807 -271.473 -350.796 -54.1754 -350.796 142.832 GPRESSURE: 1001000 397.302 77.5798 -77.287 32.9351 -230.062 -291.181 57.2164 -440.431 240.471 PRESSAVG: 1001000 282.874 22.735 -80.6982 22.735 43.1238 -105.582 -80.6982 -105.582 18.0017 GPRESSAVG: 1001000 280.367 29.9953 -80.8534 27.2419 45.5928 -106.734 -84.1104 -110.232 23.6035 TIMING: 1001000 CPU: 7192.64, 0.0294461/step Wall: 7192.64, 0.0294461/step, 0.00817947 hours remaining, 81879 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1001000 2873.9788 12511.8193 6594.4824 281.4895 -120775.2647 1404.8252 0.0000 0.0000 31733.2177 -65375.4518 309.0133 -65153.2551 -65159.1883 310.5059 121.7639 135.9037 457886.0410 114.6665 116.5211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1001000 PRESSURE: 1001050 -40.6445 40.7915 -43.9538 40.7915 62.555 256.944 -43.9538 256.944 -121.453 GPRESSURE: 1001050 39.064 -67.345 -169.233 121.585 66.6538 197.271 41.0302 376.154 -105.899 PRESSAVG: 1001050 56.1013 -86.5519 59.0192 -86.5519 -49.5403 11.824 59.0192 11.824 28.8954 GPRESSAVG: 1001050 56.1143 -87.775 70.7634 -88.5016 -47.2742 2.92438 54.146 10.9696 27.007 ENERGY: 1001050 2862.6059 12504.3282 6581.8853 241.9482 -120800.4882 1210.1346 0.0000 0.0000 31929.8144 -65469.7716 310.9278 -65249.5971 -65249.7287 310.3344 -33.1809 -0.0603 458352.1814 11.8188 11.9490 PRESSURE: 1001100 -579.047 239.217 493.709 239.217 -47.5666 70.5805 493.709 70.5805 66.7242 GPRESSURE: 1001100 -485.001 87.0547 434.24 90.4988 -19.7829 -15.125 379.284 194.268 129.041 PRESSAVG: 1001100 53.3712 69.3163 -116.024 69.3163 -81.7787 42.6456 -116.024 42.6456 4.5508 GPRESSAVG: 1001100 51.498 66.8139 -121.148 58.4228 -80.1359 34.9583 -114.189 64.169 6.26339 ENERGY: 1001100 2897.0272 12373.0302 6598.3842 254.1383 -120230.6274 905.1339 0.0000 0.0000 31708.6775 -65494.2361 308.7744 -65279.4463 -65258.5052 309.7310 -186.6299 -125.2474 457879.0172 -7.9522 -7.4582 PRESSURE: 1001150 -136.374 207.046 -12.2427 207.046 550.222 -44.4952 -12.2427 -44.4952 610.661 GPRESSURE: 1001150 -20.6089 178.485 -43.4043 236.664 555.791 74.4642 73.1348 -133.863 532.327 PRESSAVG: 1001150 3.64553 -10.2108 38.6878 -10.2108 1.09477 -25.6187 38.6878 -25.6187 -13.9339 GPRESSAVG: 1001150 3.53378 -13.6105 31.2034 -5.36242 7.51911 -18.3031 42.8576 -20.4666 -15.1271 ENERGY: 1001150 2852.6013 12373.4850 6623.9997 257.8920 -120512.6646 1125.1069 0.0000 0.0000 31831.5072 -65448.0724 309.9705 -65229.4978 -65225.7748 308.9775 341.5030 355.8366 456961.6959 -3.0645 -1.3581 PRESSURE: 1001200 -492.28 100.299 204.151 100.299 -137.886 356.579 204.151 356.579 157.241 GPRESSURE: 1001200 -431.888 211.98 213.992 72.4016 -264.27 349.791 184.989 174.376 281.101 PRESSAVG: 1001200 -102.837 39.7526 43.7555 39.7526 -124.906 51.0785 43.7555 51.0785 3.93142 GPRESSAVG: 1001200 -88.8808 55.3959 38.8704 51.3306 -140.968 45.1481 51.5931 42.5419 8.08013 ENERGY: 1001200 2911.1275 12389.4355 6480.6619 286.9134 -120318.3337 986.5307 0.0000 0.0000 32016.2596 -65247.4052 311.7695 -65024.3777 -65037.0435 310.4330 -157.6416 -138.3522 457306.4852 -74.6038 -73.9229 PRESSURE: 1001250 -345.291 503.73 -320.792 503.73 42.5688 -96.1427 -320.792 -96.1427 -356.357 GPRESSURE: 1001250 -383.524 336.355 -334.973 343.867 41.1278 -123.829 -418.726 19.9561 -236.852 PRESSAVG: 1001250 -24.4737 -36.722 -81.0074 -36.722 91.902 142.311 -81.0074 142.311 -14.4234 GPRESSAVG: 1001250 -30.6999 -52.3839 -62.6161 -51.3583 96.452 140.987 -108.287 134.366 -11.6256 ENERGY: 1001250 2932.3014 12463.1162 6579.2998 268.9772 -120498.4879 1071.4594 0.0000 0.0000 32024.2324 -65159.1016 311.8472 -64939.7955 -64931.9258 311.7960 -219.6928 -193.0825 457452.5204 17.6683 18.0422 PRESSURE: 1001300 150.592 226.674 -324.605 226.674 -61.2409 26.0931 -324.605 26.0931 161.83 GPRESSURE: 1001300 369.697 182.315 -241.029 263.797 -107.496 37.6353 -197.009 246.737 73.0485 PRESSAVG: 1001300 29.8548 14.4817 -67.9849 14.4817 51.071 36.8389 -67.9849 36.8389 89.9494 GPRESSAVG: 1001300 33.246 13.1715 -82.5548 14.6222 48.5362 41.724 -57.9261 40.831 96.391 ENERGY: 1001300 2966.3340 12458.1439 6542.6391 270.2532 -120455.1773 984.0414 0.0000 0.0000 32039.8827 -65193.8830 311.9996 -64970.0078 -64980.0456 311.9433 83.7267 111.7497 457375.5985 56.9584 59.3911 PRESSURE: 1001350 -45.634 126.651 -38.282 126.651 421.923 -170.932 -38.282 -170.932 -204.84 GPRESSURE: 1001350 -20.1128 17.6842 -60.5944 190.575 463.46 -252.249 66.1708 -189.142 -222.477 PRESSAVG: 1001350 -76.3504 66.1179 81.8238 66.1179 46.3019 8.29581 81.8238 8.29581 26.1382 GPRESSAVG: 1001350 -82.2751 72.7798 93.8057 68.4464 52.4014 4.91008 94.1005 -0.0546198 23.9047 ENERGY: 1001350 2910.2785 12480.5249 6559.8786 273.8948 -120403.8975 1075.0219 0.0000 0.0000 32002.4389 -65101.8599 311.6350 -64881.4908 -64878.1224 310.5830 57.1496 73.6234 458441.7385 -1.3034 -1.9897 PRESSURE: 1001400 6.82182 79.2664 -187.423 79.2664 -239.969 91.0984 -187.423 91.0984 -168.789 GPRESSURE: 1001400 3.2299 58.251 -276.934 101.108 -84.2281 88.9866 -213.68 162.828 -189.263 PRESSAVG: 1001400 103.479 2.13092 -34.599 2.13092 226.635 -20.4104 -34.599 -20.4104 31.419 GPRESSAVG: 1001400 107.894 -0.266772 -45.3573 -3.28682 227.184 -22.148 -27.8584 -14.7713 28.0039 ENERGY: 1001400 2882.9277 12406.8115 6567.1126 263.6951 -120593.6439 1383.5787 0.0000 0.0000 32051.8382 -65037.6802 312.1160 -64821.0152 -64800.7971 311.3575 -133.9787 -90.0872 458042.0148 120.5111 121.0273 PRESSURE: 1001450 -302.349 288.145 175.432 288.145 148.311 -81.4234 175.432 -81.4234 -413.186 GPRESSURE: 1001450 -392.24 262.232 159.532 247.51 242.684 -221.061 216.806 -6.49893 -358.695 PRESSAVG: 1001450 48.2309 -91.8256 -67.9259 -91.8256 131.379 -106.119 -67.9259 -106.119 29.9984 GPRESSAVG: 1001450 41.7544 -92.9819 -72.5587 -91.0497 138.794 -114.197 -70.9665 -92.3508 32.9642 ENERGY: 1001450 2904.6839 12496.7044 6592.5399 256.7242 -120315.1026 1029.1150 0.0000 0.0000 32016.6625 -65018.6726 311.7735 -64793.3847 -64802.5186 312.5859 -189.0747 -169.4166 458914.2170 69.8693 71.1710 PRESSURE: 1001500 21.385 -237.452 2.30645 -237.452 -58.6707 -173.214 2.30645 -173.214 -325.151 GPRESSURE: 1001500 106.462 13.4413 11.2267 -283.796 -29.9425 -248.337 -28.1094 -113.343 -303.614 PRESSAVG: 1001500 -11.799 90.975 29.5766 90.975 -130.108 1.87218 29.5766 1.87218 -23.1501 GPRESSAVG: 1001500 -2.40788 96.6003 36.5376 96.1139 -141.036 7.23468 29.4066 -10.7937 -17.8244 TIMING: 1001500 CPU: 7207.29, 0.0292952/step Wall: 7207.29, 0.0292952/step, 0.00406878 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: 1001500 2900.4897 12427.3576 6511.7499 255.2465 -120364.7115 1144.3235 0.0000 0.0000 31907.6942 -65217.8501 310.7123 -64995.6163 -64994.7910 311.0796 -120.8123 -75.6983 458849.9425 -55.0192 -53.7561 PRESSURE: 1001550 -28.647 209.908 43.711 209.908 -80.9947 129.689 43.711 129.689 -198.499 GPRESSURE: 1001550 -35.471 186.536 138.716 147.424 -27.8664 76.2095 3.881 148.95 -233.269 PRESSAVG: 1001550 93.7439 29.9824 73.2807 29.9824 44.4473 -84.4816 73.2807 -84.4816 -39.5607 GPRESSAVG: 1001550 98.5042 20.0933 70.091 27.2242 48.9905 -92.5693 71.7507 -80.488 -51.0839 ENERGY: 1001550 2864.1892 12476.3149 6508.8702 245.6584 -120371.6282 1225.7641 0.0000 0.0000 31877.5529 -65173.2786 310.4188 -64950.0519 -64955.2568 309.5651 -102.7136 -98.8689 459225.8895 32.8768 32.1369 PRESSURE: 1001600 -386.629 -85.234 -243.603 -85.234 -283.27 40.3988 -243.603 40.3988 -87.304 GPRESSURE: 1001600 -487.555 10.4699 -220.668 -29.1257 -181.362 -0.213375 -214.216 -93.2475 15.5618 PRESSAVG: 1001600 -113.573 21.4212 156.732 21.4212 3.56734 9.17412 156.732 9.17412 -0.761012 GPRESSAVG: 1001600 -121.268 20.3628 161.882 22.9392 6.91937 10.0805 157.403 -3.89328 -1.09427 ENERGY: 1001600 2940.7315 12484.2460 6564.7646 260.9644 -120500.2297 1107.2318 0.0000 0.0000 32117.2609 -65025.0305 312.7531 -64798.8547 -64812.4880 311.6336 -252.4012 -217.7850 458956.4503 -36.9224 -38.4811 PRESSURE: 1001650 -183.557 39.7667 158.762 39.7667 107.108 -129.069 158.762 -129.069 127.215 GPRESSURE: 1001650 -26.1681 -92.0201 122.526 -37.6019 65.8478 -66.1331 126.944 -200.133 85.5788 PRESSAVG: 1001650 -114.022 -28.3234 -12.2533 -28.3234 25.652 -100.572 -12.2533 -100.572 -11.0896 GPRESSAVG: 1001650 -111.469 -36.277 -22.0356 -34.1346 28.346 -105.639 -23.8348 -84.9671 -10.8231 ENERGY: 1001650 2924.4061 12507.2130 6551.3701 263.2652 -120501.2425 1231.1949 0.0000 0.0000 32066.4970 -64957.2962 312.2587 -64736.7413 -64729.4580 311.4511 16.9221 41.7528 458726.6542 -33.1533 -31.3153 PRESSURE: 1001700 -288.373 264.522 -91.6406 264.522 -508.843 -168.428 -91.6406 -168.428 -421.568 GPRESSURE: 1001700 -370.858 258.427 18.8586 349.47 -573.122 -37.5229 -123.327 -63.5877 -235.526 PRESSAVG: 1001700 7.60574 72.9465 -33.2546 72.9465 90.1892 52.0369 -33.2546 52.0369 52.659 GPRESSAVG: 1001700 17.0789 68.9235 -29.2494 78.5492 83.1684 65.133 -25.0796 45.748 54.8557 ENERGY: 1001700 2947.0450 12580.4268 6578.2537 267.4999 -120193.6029 1018.5920 0.0000 0.0000 31813.2741 -64988.5114 309.7929 -64767.1926 -64762.4373 311.7749 -406.2615 -393.1688 459192.3481 50.1513 51.7010 PRESSURE: 1001750 -140.138 0.30813 111.174 0.30813 -47.7985 250.156 111.174 250.156 -26.0195 GPRESSURE: 1001750 -105.806 13.8687 142.793 74.1493 -29.4775 145.321 166.618 228.901 45.0299 PRESSAVG: 1001750 3.54918 -27.9985 98.7415 -27.9985 -21.5419 74.0643 98.7415 74.0643 46.2586 GPRESSAVG: 1001750 -0.616436 -11.9552 92.7301 -26.75 -5.02481 64.9097 102.175 79.447 43.3987 ENERGY: 1001750 2904.6154 12478.3604 6580.9281 257.6396 -120486.6744 1279.5979 0.0000 0.0000 32026.7477 -64958.7852 311.8717 -64735.3083 -64741.4067 312.0645 -71.3188 -30.0846 459221.1798 9.4220 12.5858 PRESSURE: 1001800 205.975 110.483 -355.988 110.483 371.178 43.1324 -355.988 43.1324 -1.14318 GPRESSURE: 1001800 251.219 -77.1085 -336.924 90.5234 337.794 94.3874 -421.2 225.662 56.4872 PRESSAVG: 1001800 73.747 62.7344 -32.4709 62.7344 125.406 49.3906 -32.4709 49.3906 -4.59651 GPRESSAVG: 1001800 76.8229 58.3386 -25.2503 55.9099 123.817 63.9871 -43.0189 48.0406 -8.34801 ENERGY: 1001800 2904.4622 12443.5253 6633.2899 239.7812 -120439.0283 1343.2267 0.0000 0.0000 31934.4058 -64940.3374 310.9725 -64715.4646 -64728.0028 311.6544 192.0033 215.1668 459858.2713 64.8520 64.0974 PRESSURE: 1001850 -194.701 140.594 209.941 140.594 -428.737 4.8562 209.941 4.8562 -430.515 GPRESSURE: 1001850 -112.535 102.62 160.899 89.1634 -442.378 -11.1129 115.811 105.098 -469.406 PRESSAVG: 1001850 84.5645 -72.5364 -3.02529 -72.5364 -164.8 108.009 -3.02529 108.009 -92.2946 GPRESSAVG: 1001850 79.5055 -73.5482 -8.69971 -67.9505 -165.804 102.448 0.720644 110.743 -89.5644 ENERGY: 1001850 2934.2646 12381.3349 6583.5263 248.1404 -120278.7029 1088.9463 0.0000 0.0000 32030.5475 -65011.9429 311.9087 -64790.9479 -64790.1335 310.8185 -351.3179 -341.4399 459437.9953 -57.5102 -58.6209 PRESSURE: 1001900 -354.8 115.966 -85.2582 115.966 706.984 -87.6982 -85.2582 -87.6982 -276.645 GPRESSURE: 1001900 -270.177 98.9201 -33.669 134.79 572.274 -185.564 -148.169 -66.8809 -165.468 PRESSAVG: 1001900 -5.67488 66.4366 -30.205 66.4366 -124.837 82.0715 -30.205 82.0715 -11.6337 GPRESSAVG: 1001900 -3.19708 71.9095 -35.6947 63.9709 -128.824 84.0409 -24.8403 75.1809 -13.9927 ENERGY: 1001900 2938.3820 12609.7250 6536.6859 249.6147 -120620.7663 1300.1041 0.0000 0.0000 31953.3051 -65032.9495 311.1565 -64808.5222 -64820.6856 311.6419 25.1797 45.5427 459192.9478 -47.3818 -48.6714 PRESSURE: 1001950 251.703 -23.2966 -181.587 -23.2966 -491.957 -285.804 -181.587 -285.804 25.0471 GPRESSURE: 1001950 158.082 -3.04371 -258.911 12.0008 -327.579 -366.891 -186.917 -225.991 7.38491 PRESSAVG: 1001950 111.789 56.1986 -76.4222 56.1986 -41.1575 -100.109 -76.4222 -100.109 -31.9471 GPRESSAVG: 1001950 111.978 45.1293 -64.9511 57.5526 -37.4445 -102.621 -74.0407 -98.2566 -38.3698 ENERGY: 1001950 2893.6312 12439.0089 6620.8954 270.3010 -120385.3200 1283.4868 0.0000 0.0000 31779.0624 -65098.9342 309.4598 -64880.6523 -64863.4246 311.6492 -71.7358 -54.0373 459906.4968 12.8948 12.0546 PRESSURE: 1002000 16.277 177.791 -42.7921 177.791 -357.813 -79.0268 -42.7921 -79.0268 44.6652 GPRESSURE: 1002000 36.2681 69.8806 -104.141 221.416 -305.574 -84.0426 -7.61155 -91.3892 52.1591 PRESSAVG: 1002000 -0.861927 42.6947 -11.0255 42.6947 -163.771 -174.817 -11.0255 -174.817 -79.4829 GPRESSAVG: 1002000 -4.28459 48.9648 -30.9638 32.9789 -160.842 -178.616 -14.9349 -174.886 -74.0866 TIMING: 1002000 CPU: 7221.76, 0.0289483/step Wall: 7221.76, 0.0289482/step, 0 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: 1002000 2912.5218 12521.7342 6623.4830 259.7415 -120527.5857 1305.8696 0.0000 0.0000 31799.6336 -65104.6021 309.6601 -64883.7273 -64879.5611 309.7417 -98.9568 -72.3821 459981.4840 -81.3721 -79.7376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1002000 WRITING COORDINATES TO DCD FILE AT STEP 1002000 WRITING COORDINATES TO RESTART FILE AT STEP 1002000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1002000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 1002000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 1002000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 1002000 ========================================== WallClock: 7228.601074 CPUTime: 7228.601074 Memory: 81657 kB End of program TACC: Shutting down parallel environment. TACC: Shutdown complete. Exiting.