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lammps/examples/USER/fep/C7inEthanol/fep10/log.deletion
2021-03-03 05:36:42 -05:00

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LAMMPS (10 Feb 2021)
using 1 OpenMP thread(s) per MPI task
# LAMMPS atomistic input script
echo screen
Reading data file ...
orthogonal box = (-0.50514130 -0.80620338 -0.86275307) to (15.783110 15.482048 15.425498)
2 by 1 by 2 MPI processor grid
reading atoms ...
383 atoms
reading velocities ...
383 velocities
scanning bonds ...
4 = max bonds/atom
scanning angles ...
6 = max angles/atom
scanning dihedrals ...
9 = max dihedrals/atom
scanning impropers ...
4 = max impropers/atom
reading bonds ...
342 bonds
reading angles ...
562 angles
reading dihedrals ...
534 dihedrals
reading impropers ...
348 impropers
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 1
special bond factors coul: 0 0 1
4 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
10 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.017 seconds
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.28828666
grid = 10 10 10
stencil order = 5
estimated absolute RMS force accuracy = 0.0027939448
estimated relative force accuracy = 8.4138816e-06
using double precision FFTW3
3d grid and FFT values/proc = 2448 300
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 11.5
ghost atom cutoff = 11.5
binsize = 5.75, bins = 3 3 3
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair lj/class2/coul/long, perpetual, skip from (3)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(3) neighbor class addition, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.61 | 14.61 | 14.61 Mbytes
Step Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3
0 301.82904 533.3184 4321.3892 -79.144423 -422.82793 1 -0.159 -0.106 0.053
100 297.06821 2966.9114 4321.3892 -67.550969 -405.81346 0.999 -0.158841 -0.105894 0.052947
200 310.89475 -1076.6004 4321.3892 -32.998901 -387.00525 0.998 -0.158682 -0.105788 0.052894
300 313.65424 320.85082 4321.3892 -29.026776 -386.17527 0.997 -0.158523 -0.105682 0.052841
400 311.37233 -4525.9921 4321.3892 -43.910969 -398.46112 0.996 -0.158364 -0.105576 0.052788
500 288.38744 -1783.6133 4321.3892 -59.978436 -388.3564 0.995 -0.158205 -0.10547 0.052735
600 300.78589 2406.4287 4321.3892 -58.529305 -401.025 0.994 -0.158046 -0.105364 0.052682
700 302.48787 1188.4083 4321.3892 -19.664772 -364.09847 0.993 -0.157887 -0.105258 0.052629
800 324.19685 3525.573 4321.3892 -6.5601897 -375.71324 0.992 -0.157728 -0.105152 0.052576
900 302.20264 580.8093 4321.3892 -31.492625 -375.60153 0.991 -0.157569 -0.105046 0.052523
1000 288.09813 -3390.5519 4321.3892 -50.795044 -378.84358 0.99 -0.15741 -0.10494 0.05247
1100 279.41478 -1585.8134 4321.3892 -65.305417 -383.46649 0.989 -0.157251 -0.104834 0.052417
1200 297.57659 -5628.1847 4321.3892 -61.457527 -400.29889 0.988 -0.157092 -0.104728 0.052364
1300 302.95867 2800.3972 4321.3892 -25.223933 -370.19371 0.987 -0.156933 -0.104622 0.052311
1400 314.63758 169.32373 4321.3892 -9.2461327 -367.51433 0.986 -0.156774 -0.104516 0.052258
1500 302.78599 2667.319 4321.3892 -28.872424 -373.64557 0.985 -0.156615 -0.10441 0.052205
1600 307.47536 -3144.171 4321.3892 -42.805812 -392.91861 0.984 -0.156456 -0.104304 0.052152
1700 291.1145 -51.889322 4321.3892 -44.622288 -376.10548 0.983 -0.156297 -0.104198 0.052099
1800 297.9188 1568.5968 4321.3892 -38.314467 -377.5455 0.982 -0.156138 -0.104092 0.052046
1900 299.4426 -3439.0949 4321.3892 -34.396173 -375.36231 0.981 -0.155979 -0.103986 0.051993
2000 311.55218 -4037.3922 4321.3892 -38.63597 -393.39091 0.98 -0.15582 -0.10388 0.05194
2100 294.77902 1722.0828 4321.3892 -52.681227 -388.33709 0.979 -0.155661 -0.103774 0.051887
2200 275.79302 -795.71435 4321.3892 -87.347223 -401.38431 0.978 -0.155502 -0.103668 0.051834
2300 288.35286 1427.2219 4321.3892 -95.451652 -423.79025 0.977 -0.155343 -0.103562 0.051781
2400 300.30726 1054.5678 4321.3892 -67.427513 -409.37822 0.976 -0.155184 -0.103456 0.051728
2500 304.50287 4575.4175 4321.3892 -46.510731 -393.23884 0.975 -0.155025 -0.10335 0.051675
2600 304.68439 -1457.3222 4321.3892 -40.914168 -387.84897 0.974 -0.154866 -0.103244 0.051622
2700 305.9398 1582.0241 4321.3892 -35.224526 -383.58882 0.973 -0.154707 -0.103138 0.051569
2800 305.0626 437.44473 4321.3892 -33.623164 -380.98862 0.972 -0.154548 -0.103032 0.051516
2900 293.18353 -218.30346 4321.3892 -47.07537 -380.9145 0.971 -0.154389 -0.102926 0.051463
3000 292.03953 2067.9393 4321.3892 -75.399936 -407.93642 0.97 -0.15423 -0.10282 0.05141
3100 280.07782 -3498.4129 4321.3892 -83.532645 -402.44869 0.969 -0.154071 -0.102714 0.051357
3200 298.23075 -88.754576 4321.3892 -58.741286 -398.32753 0.968 -0.153912 -0.102608 0.051304
3300 299.06408 1836.1249 4321.3892 -36.649414 -377.18455 0.967 -0.153753 -0.102502 0.051251
3400 316.10976 75.638184 4321.3892 -42.881835 -402.82636 0.966 -0.153594 -0.102396 0.051198
3500 296.36082 4816.9225 4321.3892 -60.893548 -398.35056 0.965 -0.153435 -0.10229 0.051145
3600 289.61327 288.72658 4321.3892 -74.036192 -403.80998 0.964 -0.153276 -0.102184 0.051092
3700 300.65236 775.25922 4321.3892 -69.969438 -412.31309 0.963 -0.153117 -0.102078 0.051039
3800 293.71326 192.82198 4321.3892 -32.690013 -367.13233 0.962 -0.152958 -0.101972 0.050986
3900 304.52095 -4016.4155 4321.3892 -12.068301 -358.817 0.961 -0.152799 -0.101866 0.050933
4000 328.49071 -2771.6267 4321.3892 -11.789862 -385.83219 0.96 -0.15264 -0.10176 0.05088
4100 295.83907 -421.12432 4321.3892 -46.519016 -383.38192 0.959 -0.152481 -0.101654 0.050827
4200 296.48717 -1626.7703 4321.3892 -57.619855 -395.22073 0.958 -0.152322 -0.101548 0.050774
4300 303.01722 -457.36796 4321.3892 -59.390123 -404.42657 0.957 -0.152163 -0.101442 0.050721
4400 296.93633 -1277.7822 4321.3892 -63.741302 -401.85362 0.956 -0.152004 -0.101336 0.050668
4500 293.74234 4305.6087 4321.3892 -64.961788 -399.43721 0.955 -0.151845 -0.10123 0.050615
4600 311.77925 -2848.8855 4321.3892 -43.437236 -398.45074 0.954 -0.151686 -0.101124 0.050562
4700 304.20727 4715.4135 4321.3892 -25.597829 -371.98935 0.953 -0.151527 -0.101018 0.050509
4800 307.069 -6975.1663 4321.3892 -37.495321 -387.14541 0.952 -0.151368 -0.100912 0.050456
4900 284.41861 -3497.4557 4321.3892 -70.723618 -394.5824 0.951 -0.151209 -0.100806 0.050403
5000 290.59049 1392.4584 4321.3892 -70.481157 -401.36767 0.95 -0.15105 -0.1007 0.05035
5100 290.92226 -2223.7617 4321.3892 -62.96879 -394.23308 0.949 -0.150891 -0.100594 0.050297
5200 309.70055 5594.2189 4321.3892 -44.935424 -397.58197 0.948 -0.150732 -0.100488 0.050244
5300 327.40851 3681.7732 4321.3892 -14.083584 -386.89365 0.947 -0.150573 -0.100382 0.050191
5400 317.69896 -5384.1783 4321.3892 -4.0421024 -365.7962 0.946 -0.150414 -0.100276 0.050138
5500 289.60698 1609.6215 4321.3892 -43.601855 -373.36848 0.945 -0.150255 -0.10017 0.050085
5600 302.36522 -1373.839 4321.3892 -64.084718 -408.37876 0.944 -0.150096 -0.100064 0.050032
5700 295.70234 -86.418713 4321.3892 -71.68075 -408.38796 0.943 -0.149937 -0.099958 0.049979
5800 291.20287 1919.9213 4321.3892 -74.023647 -405.60745 0.942 -0.149778 -0.099852 0.049926
5900 298.34946 1851.0948 4321.3892 -72.364608 -412.08602 0.941 -0.149619 -0.099746 0.049873
6000 301.35133 5020.4267 4321.3892 -55.118961 -398.25851 0.94 -0.14946 -0.09964 0.04982
6100 296.54001 -3782.5605 4321.3892 -32.075586 -369.73663 0.939 -0.149301 -0.099534 0.049767
6200 312.29332 -387.46633 4321.3892 -23.466092 -379.06496 0.938 -0.149142 -0.099428 0.049714
6300 308.25368 2077.8375 4321.3892 -61.048467 -412.04751 0.937 -0.148983 -0.099322 0.049661
6400 287.1569 3470.3381 4321.3892 -76.781898 -403.75868 0.936 -0.148824 -0.099216 0.049608
6500 304.0493 972.46052 4321.3892 -66.871487 -413.08313 0.935 -0.148665 -0.09911 0.049555
6600 289.97792 1319.5405 4321.3892 -44.544691 -374.73368 0.934 -0.148506 -0.099004 0.049502
6700 322.42805 -371.04667 4321.3892 -30.952263 -398.09123 0.933 -0.148347 -0.098898 0.049449
6800 307.23608 1297.8847 4321.3892 -52.52094 -402.36127 0.932 -0.148188 -0.098792 0.049396
6900 290.21286 -3055.9835 4321.3892 -93.856988 -424.31351 0.931 -0.148029 -0.098686 0.049343
7000 290.04089 1556.9036 4321.3892 -91.544499 -421.8052 0.93 -0.14787 -0.09858 0.04929
7100 286.57503 526.3431 4321.3892 -67.750745 -394.06497 0.929 -0.147711 -0.098474 0.049237
7200 297.55958 -1211.7891 4321.3892 -47.037704 -385.8597 0.928 -0.147552 -0.098368 0.049184
7300 297.25795 127.32974 4321.3892 -58.025889 -396.50443 0.927 -0.147393 -0.098262 0.049131
7400 290.81963 -1425.1656 4321.3892 -78.048562 -409.19599 0.926 -0.147234 -0.098156 0.049078
7500 280.5028 -217.35974 4321.3892 -106.75138 -426.15134 0.925 -0.147075 -0.09805 0.049025
7600 271.93405 3833.277 4321.3892 -110.49292 -420.13591 0.924 -0.146916 -0.097944 0.048972
7700 301.96739 4227.2078 4321.3892 -66.231006 -410.07204 0.923 -0.146757 -0.097838 0.048919
7800 311.79769 -2458.3745 4321.3892 -52.662558 -407.69706 0.922 -0.146598 -0.097732 0.048866
7900 303.85885 926.09454 4321.3892 -59.962447 -405.95723 0.921 -0.146439 -0.097626 0.048813
8000 286.54243 -1851.1468 4321.3892 -71.427175 -397.70428 0.92 -0.14628 -0.09752 0.04876
8100 292.65845 -228.75953 4321.3892 -72.657274 -405.8985 0.919 -0.146121 -0.097414 0.048707
8200 309.34454 4142.4121 4321.3892 -43.426208 -395.66738 0.918 -0.145962 -0.097308 0.048654
8300 303.26182 1510.5713 4321.3892 -38.094393 -383.40936 0.917 -0.145803 -0.097202 0.048601
8400 289.86159 831.55359 4321.3892 -55.602173 -385.65871 0.916 -0.145644 -0.097096 0.048548
8500 288.0132 -3888.7125 4321.3892 -81.88363 -409.83546 0.915 -0.145485 -0.09699 0.048495
8600 296.53116 -263.16782 4321.3892 -95.114054 -432.76502 0.914 -0.145326 -0.096884 0.048442
8700 291.81064 -645.95043 4321.3892 -82.310496 -414.58635 0.913 -0.145167 -0.096778 0.048389
8800 312.22657 954.25833 4321.3892 -44.246769 -399.76962 0.912 -0.145008 -0.096672 0.048336
8900 311.36962 1278.1956 4321.3892 -39.511302 -394.05837 0.911 -0.144849 -0.096566 0.048283
9000 295.11936 729.15117 4321.3892 -57.124034 -393.16743 0.91 -0.14469 -0.09646 0.04823
9100 285.2875 1731.898 4321.3892 -83.348912 -408.19707 0.909 -0.144531 -0.096354 0.048177
9200 284.7257 -4571.7059 4321.3892 -86.696449 -410.9049 0.908 -0.144372 -0.096248 0.048124
9300 302.31973 70.379 4321.3892 -42.522721 -386.76496 0.907 -0.144213 -0.096142 0.048071
9400 307.01843 -197.19856 4321.3892 -31.896243 -381.48875 0.906 -0.144054 -0.096036 0.048018
9500 308.44995 2595.0372 4321.3892 -50.242053 -401.46458 0.905 -0.143895 -0.09593 0.047965
9600 300.13924 8450.0503 4321.3892 -77.757502 -419.51688 0.904 -0.143736 -0.095824 0.047912
9700 296.08731 905.80281 4321.3892 -83.830556 -420.97613 0.903 -0.143577 -0.095718 0.047859
9800 303.55206 1873.7935 4321.3892 -73.075183 -418.72064 0.902 -0.143418 -0.095612 0.047806
9900 304.51235 2859.2379 4321.3892 -38.243138 -384.98204 0.901 -0.143259 -0.095506 0.047753
10000 312.03832 1714.4102 4321.3892 -15.326741 -370.63524 0.9 -0.1431 -0.0954 0.0477
10100 304.95482 2007.9059 4321.3892 -35.764315 -383.00705 0.899 -0.142941 -0.095294 0.047647
10200 308.79045 1639.3625 4321.3892 -48.669217 -400.27947 0.898 -0.142782 -0.095188 0.047594
10300 302.29675 -1191.6026 4321.3892 -53.335788 -397.55186 0.897 -0.142623 -0.095082 0.047541
10400 293.9473 -4195.0399 4321.3892 -68.241322 -402.95013 0.896 -0.142464 -0.094976 0.047488
10500 277.93167 -71.514884 4321.3892 -92.105494 -408.57779 0.895 -0.142305 -0.09487 0.047435
10600 292.12114 621.27012 4321.3892 -104.66598 -437.29539 0.894 -0.142146 -0.094764 0.047382
10700 297.16225 -965.55431 4321.3892 -78.521837 -416.89141 0.893 -0.141987 -0.094658 0.047329
10800 306.13292 1754.7477 4321.3892 -50.527779 -399.11198 0.892 -0.141828 -0.094552 0.047276
10900 299.7961 1981.8222 4321.3892 -42.975674 -384.34433 0.891 -0.141669 -0.094446 0.047223
11000 304.5072 1197.5575 4321.3892 -58.652543 -405.38558 0.89 -0.14151 -0.09434 0.04717
11100 302.37099 -2569.3452 4321.3892 -86.998303 -431.29891 0.889 -0.141351 -0.094234 0.047117
11200 289.07217 -1119.2195 4321.3892 -88.217715 -417.37536 0.888 -0.141192 -0.094128 0.047064
11300 294.05109 -3429.1387 4321.3892 -75.360541 -410.18753 0.887 -0.141033 -0.094022 0.047011
11400 290.18828 763.16063 4321.3892 -70.256579 -400.6851 0.886 -0.140874 -0.093916 0.046958
11500 275.30518 4011.8671 4321.3892 -68.536681 -382.01828 0.885 -0.140715 -0.09381 0.046905
11600 314.93715 -1380.7451 4321.3892 -62.173565 -420.78287 0.884 -0.140556 -0.093704 0.046852
11700 307.39943 -1822.1177 4321.3892 -55.082556 -405.10889 0.883 -0.140397 -0.093598 0.046799
11800 300.93749 1690.7723 4321.3892 -42.254191 -384.92252 0.882 -0.140238 -0.093492 0.046746
11900 295.4817 -2437.9799 4321.3892 -27.733685 -364.18967 0.881 -0.140079 -0.093386 0.046693
12000 311.78668 293.59754 4321.3892 -34.114565 -389.13652 0.88 -0.13992 -0.09328 0.04664
12100 305.30269 -101.09496 4321.3892 -72.129773 -419.76862 0.879 -0.139761 -0.093174 0.046587
12200 290.92091 3762.1062 4321.3892 -86.20471 -417.46746 0.878 -0.139602 -0.093068 0.046534
12300 310.50164 124.92894 4321.3892 -72.679921 -426.23865 0.877 -0.139443 -0.092962 0.046481
12400 301.93436 85.776283 4321.3892 -53.989901 -397.79333 0.876 -0.139284 -0.092856 0.046428
12500 300.4462 -2116.364 4321.3892 -46.434004 -388.54291 0.875 -0.139125 -0.09275 0.046375
12600 296.98999 -3329.685 4321.3892 -61.896787 -400.07021 0.874 -0.138966 -0.092644 0.046322
12700 279.37591 -434.49424 4321.3892 -88.354145 -406.47095 0.873 -0.138807 -0.092538 0.046269
12800 272.49028 -1546.6343 4321.3892 -81.348232 -391.62458 0.872 -0.138648 -0.092432 0.046216
12900 313.4987 1165.8499 4321.3892 -51.812688 -408.78408 0.871 -0.138489 -0.092326 0.046163
13000 300.99129 -1252.44 4321.3892 -43.801728 -386.53131 0.87 -0.13833 -0.09222 0.04611
13100 305.84085 -240.64381 4321.3892 -54.758922 -403.01056 0.869 -0.138171 -0.092114 0.046057
13200 265.7149 -528.59975 4321.3892 -73.768771 -376.33021 0.868 -0.138012 -0.092008 0.046004
13300 273.7663 -2863.7479 4321.3892 -99.647069 -411.37639 0.867 -0.137853 -0.091902 0.045951
13400 288.06043 4315.582 4321.3892 -93.927518 -421.93313 0.866 -0.137694 -0.091796 0.045898
13500 300.69116 451.38129 4321.3892 -54.512799 -396.90063 0.865 -0.137535 -0.09169 0.045845
13600 298.84193 3366.9349 4321.3892 -40.211041 -380.49321 0.864 -0.137376 -0.091584 0.045792
13700 306.54224 5501.3418 4321.3892 -33.884031 -382.93431 0.863 -0.137217 -0.091478 0.045739
13800 299.74745 2544.0542 4321.3892 -49.347744 -390.66101 0.862 -0.137058 -0.091372 0.045686
13900 284.47994 3542.5155 4321.3892 -75.127131 -399.05574 0.861 -0.136899 -0.091266 0.045633
14000 290.82286 -25.942085 4321.3892 -82.524682 -413.67578 0.86 -0.13674 -0.09116 0.04558
14100 292.42224 4574.905 4321.3892 -38.700324 -371.6726 0.859 -0.136581 -0.091054 0.045527
14200 323.88563 -3032.6452 4321.3892 -19.094133 -387.8928 0.858 -0.136422 -0.090948 0.045474
14300 294.58728 4462.5425 4321.3892 -31.977158 -367.41469 0.857 -0.136263 -0.090842 0.045421
14400 295.92886 -4561.645 4321.3892 -58.854444 -395.81959 0.856 -0.136104 -0.090736 0.045368
14500 286.56533 -991.36989 4321.3892 -68.207346 -394.51053 0.855 -0.135945 -0.09063 0.045315
14600 309.27096 3130.9008 4321.3892 -46.410192 -398.56758 0.854 -0.135786 -0.090524 0.045262
14700 308.25525 1694.8517 4321.3892 -20.609653 -371.61048 0.853 -0.135627 -0.090418 0.045209
14800 310.11964 4073.1778 4321.3892 -19.323541 -372.4473 0.852 -0.135468 -0.090312 0.045156
14900 319.05886 3507.7132 4321.3892 -31.271226 -394.5738 0.851 -0.135309 -0.090206 0.045103
15000 301.78646 1040.6707 4321.3892 -41.342159 -384.97718 0.85 -0.13515 -0.0901 0.04505
15100 295.16186 822.984 4321.3892 -56.388906 -392.4807 0.849 -0.134991 -0.089994 0.044997
15200 298.81419 1244.0379 4321.3892 -60.365801 -400.61639 0.848 -0.134832 -0.089888 0.044944
15300 281.37933 2774.1748 4321.3892 -43.436262 -363.8343 0.847 -0.134673 -0.089782 0.044891
15400 330.00444 2860.7619 4321.3892 -16.795131 -392.5611 0.846 -0.134514 -0.089676 0.044838
15500 293.9831 -3181.6367 4321.3892 -30.215324 -364.9649 0.845 -0.134355 -0.08957 0.044785
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83700 303.3256 -1503.0196 4321.3892 -68.576619 -413.9642 0.163 -0.025917 -0.017278 0.008639
83800 282.99328 -423.47241 4321.3892 -44.579058 -366.81486 0.162 -0.025758 -0.017172 0.008586
83900 303.85007 -2118.0314 4321.3892 -16.122569 -362.10735 0.161 -0.025599 -0.017066 0.008533
84000 294.96909 -144.9363 4321.3892 -17.610546 -353.48283 0.16 -0.02544 -0.01696 0.00848
84100 294.34249 1131.789 4321.3892 -27.804453 -362.96325 0.159 -0.025281 -0.016854 0.008427
84200 307.88179 840.64159 4321.3892 -48.814515 -399.3901 0.158 -0.025122 -0.016748 0.008374
84300 286.33436 -4129.9419 4321.3892 -81.880241 -407.92043 0.157 -0.024963 -0.016642 0.008321
84400 294.00114 494.09799 4321.3892 -77.067797 -411.83792 0.156 -0.024804 -0.016536 0.008268
84500 302.47376 -3997.5436 4321.3892 -54.897304 -399.31493 0.155 -0.024645 -0.01643 0.008215
84600 308.55242 -7001.2502 4321.3892 -43.272937 -394.61215 0.154 -0.024486 -0.016324 0.008162
84700 287.38197 -268.98118 4321.3892 -48.808949 -376.04202 0.153 -0.024327 -0.016218 0.008109
84800 299.78781 -4941.4908 4321.3892 -51.340153 -392.69937 0.152 -0.024168 -0.016112 0.008056
84900 300.4363 2441.9062 4321.3892 -41.82517 -383.92281 0.151 -0.024009 -0.016006 0.008003
85000 311.60727 1916.742 4321.3892 -17.463132 -372.2808 0.15 -0.02385 -0.0159 0.00795
85100 315.49485 -874.46618 4321.3892 10.504409 -348.73994 0.149 -0.023691 -0.015794 0.007897
85200 314.24425 -1768.9239 4321.3892 -12.044816 -369.86514 0.148 -0.023532 -0.015688 0.007844
85300 289.91804 -363.70149 4321.3892 -45.113805 -375.23461 0.147 -0.023373 -0.015582 0.007791
85400 284.62464 2326.9479 4321.3892 -47.867273 -371.96065 0.146 -0.023214 -0.015476 0.007738
85500 304.50438 892.68028 4321.3892 -32.111083 -378.84091 0.145 -0.023055 -0.01537 0.007685
85600 303.7488 -2757.5045 4321.3892 -9.1364934 -355.00597 0.144 -0.022896 -0.015264 0.007632
85700 301.22492 -927.46428 4321.3892 -12.921791 -355.9174 0.143 -0.022737 -0.015158 0.007579
85800 290.11155 -1516.8122 4321.3892 -57.749836 -388.09099 0.142 -0.022578 -0.015052 0.007526
85900 285.23795 -1391.2858 4321.3892 -64.536074 -389.32781 0.141 -0.022419 -0.014946 0.007473
86000 293.64745 1051.9821 4321.3892 -53.224396 -387.59177 0.14 -0.02226 -0.01484 0.00742
86100 304.6277 -4237.0015 4321.3892 -34.30528 -381.17553 0.139 -0.022101 -0.014734 0.007367
86200 320.508 1731.4725 4321.3892 -18.103905 -383.05657 0.138 -0.021942 -0.014628 0.007314
86300 307.35696 -2413.5565 4321.3892 2.7082363 -347.26974 0.137 -0.021783 -0.014522 0.007261
86400 329.06752 4594.4459 4321.3892 -2.9469399 -377.64607 0.136 -0.021624 -0.014416 0.007208
86500 295.59979 1179.17 4321.3892 -44.729986 -381.32044 0.135 -0.021465 -0.01431 0.007155
86600 311.16207 -377.29076 4321.3892 -57.62719 -411.93793 0.134 -0.021306 -0.014204 0.007102
86700 292.69925 -221.78685 4321.3892 -53.268446 -386.55614 0.133 -0.021147 -0.014098 0.007049
86800 306.18097 1840.3142 4321.3892 -37.328854 -385.96777 0.132 -0.020988 -0.013992 0.006996
86900 311.00651 -1265.0411 4321.3892 -9.6759245 -363.80953 0.131 -0.020829 -0.013886 0.006943
87000 312.40189 -6389.8397 4321.3892 -6.832828 -362.55531 0.13 -0.02067 -0.01378 0.00689
87100 302.7539 4328.0522 4321.3892 -52.472787 -397.2094 0.129 -0.020511 -0.013674 0.006837
87200 290.97993 -2671.9069 4321.3892 -62.864873 -394.19483 0.128 -0.020352 -0.013568 0.006784
87300 282.61649 2131.5665 4321.3892 -53.050445 -374.85721 0.127 -0.020193 -0.013462 0.006731
87400 308.20279 -1866.965 4321.3892 -44.709771 -395.65087 0.126 -0.020034 -0.013356 0.006678
87500 298.63034 -448.79407 4321.3892 -57.120308 -397.16154 0.125 -0.019875 -0.01325 0.006625
87600 274.75386 -1262.4351 4321.3892 -84.305387 -397.15921 0.124 -0.019716 -0.013144 0.006572
87700 300.61859 -2761.6783 4321.3892 -72.338926 -414.64413 0.123 -0.019557 -0.013038 0.006519
87800 316.22782 -253.6698 4321.3892 -42.63817 -402.71712 0.122 -0.019398 -0.012932 0.006466
87900 296.59812 -1113.8805 4321.3892 -41.57743 -379.30465 0.121 -0.019239 -0.012826 0.006413
88000 306.81426 2569.6358 4321.3892 -44.77106 -394.13108 0.12 -0.01908 -0.01272 0.00636
88100 303.1593 -3468.2514 4321.3892 -35.328779 -380.52701 0.119 -0.018921 -0.012614 0.006307
88200 309.36606 -701.72163 4321.3892 -17.740598 -370.00628 0.118 -0.018762 -0.012508 0.006254
88300 323.93284 -884.98374 4321.3892 2.8833584 -365.96906 0.117 -0.018603 -0.012402 0.006201
88400 317.50098 570.23074 4321.3892 -6.7213492 -368.25001 0.116 -0.018444 -0.012296 0.006148
88500 296.45713 -1151.539 4321.3892 -45.348781 -382.91546 0.115 -0.018285 -0.01219 0.006095
88600 288.21257 -722.74197 4321.3892 -57.073055 -385.2519 0.114 -0.018126 -0.012084 0.006042
88700 291.3844 1873.6014 4321.3892 -61.778963 -393.56947 0.113 -0.017967 -0.011978 0.005989
88800 307.55281 -2894.079 4321.3892 -47.192482 -397.39347 0.112 -0.017808 -0.011872 0.005936
88900 318.00917 2975.4603 4321.3892 -14.469305 -376.57662 0.111 -0.017649 -0.011766 0.005883
89000 318.92398 -5028.6352 4321.3892 -18.004599 -381.15359 0.11 -0.01749 -0.01166 0.00583
89100 301.37898 -2065.3131 4321.3892 -39.851887 -383.02293 0.109 -0.017331 -0.011554 0.005777
89200 301.59192 -1142.1473 4321.3892 -46.568301 -389.9818 0.108 -0.017172 -0.011448 0.005724
89300 289.60163 -3777.8495 4321.3892 -44.692271 -374.4528 0.107 -0.017013 -0.011342 0.005671
89400 307.20855 1528.19 4321.3892 -30.572201 -380.38118 0.106 -0.016854 -0.011236 0.005618
89500 334.33599 -4265.0843 4321.3892 -10.985199 -391.68337 0.105 -0.016695 -0.01113 0.005565
89600 304.35061 -2649.1681 4321.3892 -29.271586 -375.82632 0.104 -0.016536 -0.011024 0.005512
89700 291.80974 -151.61345 4321.3892 -60.844289 -393.11912 0.103 -0.016377 -0.010918 0.005459
89800 314.02124 -1605.1238 4321.3892 -67.32065 -424.88703 0.102 -0.016218 -0.010812 0.005406
89900 280.11447 3097.1713 4321.3892 -64.933851 -383.89163 0.101 -0.016059 -0.010706 0.005353
90000 320.55941 -4375.9332 4321.3892 -34.442128 -399.45333 0.1 -0.0159 -0.0106 0.0053
90100 320.08246 5451.9841 4321.3892 -19.616065 -384.08418 0.099 -0.015741 -0.010494 0.005247
90200 300.01858 -2412.5074 4321.3892 -39.395191 -381.01718 0.098 -0.015582 -0.010388 0.005194
90300 315.25724 -1639.487 4321.3892 -48.548182 -407.52197 0.097 -0.015423 -0.010282 0.005141
90400 295.20393 1364.5843 4321.3892 -46.952563 -383.09226 0.096 -0.015264 -0.010176 0.005088
90500 305.06009 -2018.7647 4321.3892 -34.815236 -382.17784 0.095 -0.015105 -0.01007 0.005035
90600 304.28892 1332.1168 4321.3892 -17.864872 -364.34937 0.094 -0.014946 -0.009964 0.004982
90700 322.48084 319.68996 4321.3892 14.20543 -352.99365 0.093 -0.014787 -0.009858 0.004929
90800 311.52559 -85.288038 4321.3892 -6.4329563 -361.15763 0.092 -0.014628 -0.009752 0.004876
90900 295.20322 -473.44832 4321.3892 -32.147398 -368.28629 0.091 -0.014469 -0.009646 0.004823
91000 296.34026 -5505.7355 4321.3892 -41.093539 -378.52713 0.09 -0.01431 -0.00954 0.00477
91100 300.85133 4619.7247 4321.3892 -38.699677 -381.2699 0.089 -0.014151 -0.009434 0.004717
91200 304.35739 -2354.4857 4321.3892 -28.836162 -375.39862 0.088 -0.013992 -0.009328 0.004664
91300 307.76835 -1590.8144 4321.3892 -8.9552154 -359.40163 0.087 -0.013833 -0.009222 0.004611
91400 310.0564 -2015.942 4321.3892 -13.03379 -366.08553 0.086 -0.013674 -0.009116 0.004558
91500 312.97765 -672.43732 4321.3892 -46.84472 -403.2228 0.085 -0.013515 -0.00901 0.004505
91600 299.4296 5228.6856 4321.3892 -62.789459 -403.74079 0.084 -0.013356 -0.008904 0.004452
91700 304.63604 -3358.5923 4321.3892 -64.142409 -411.02216 0.083 -0.013197 -0.008798 0.004399
91800 295.62 2162.3591 4321.3892 -53.575218 -390.18868 0.082 -0.013038 -0.008692 0.004346
91900 320.81318 -941.8593 4321.3892 -11.513461 -376.81362 0.081 -0.012879 -0.008586 0.004293
92000 336.23058 910.50791 4321.3892 -7.5330047 -390.38849 0.08 -0.01272 -0.00848 0.00424
92100 317.10685 -4007.1931 4321.3892 -39.246726 -400.3266 0.079 -0.012561 -0.008374 0.004187
92200 291.84463 -4782.7701 4321.3892 -54.802568 -387.11713 0.078 -0.012402 -0.008268 0.004134
92300 293.56479 2784.4323 4321.3892 -62.773978 -397.04723 0.077 -0.012243 -0.008162 0.004081
92400 303.11612 -2745.1993 4321.3892 -52.088696 -397.23776 0.076 -0.012084 -0.008056 0.004028
92500 321.84163 1599.8591 4321.3892 -18.904312 -385.37554 0.075 -0.011925 -0.00795 0.003975
92600 306.32825 2594.7859 4321.3892 -15.042528 -363.84914 0.074 -0.011766 -0.007844 0.003922
92700 299.45994 1864.8992 4321.3892 -46.156871 -387.14276 0.073 -0.011607 -0.007738 0.003869
92800 304.0454 -2308.7417 4321.3892 -72.222384 -418.42959 0.072 -0.011448 -0.007632 0.003816
92900 284.27764 -219.52873 4321.3892 -71.449867 -395.14813 0.071 -0.011289 -0.007526 0.003763
93000 294.14781 2214.2799 4321.3892 -55.440986 -390.37811 0.07 -0.01113 -0.00742 0.00371
93100 298.56532 -1490.308 4321.3892 -32.665538 -372.63274 0.069 -0.010971 -0.007314 0.003657
93200 304.46072 -441.43507 4321.3892 -37.300724 -383.98084 0.068 -0.010812 -0.007208 0.003604
93300 292.25364 -3727.2391 4321.3892 -70.827907 -403.6082 0.067 -0.010653 -0.007102 0.003551
93400 274.44238 -1272.2104 4321.3892 -93.142779 -405.64193 0.066 -0.010494 -0.006996 0.003498
93500 291.84702 2125.3553 4321.3892 -76.138693 -408.45598 0.065 -0.010335 -0.00689 0.003445
93600 295.74878 -3459.8406 4321.3892 -54.594777 -391.35488 0.064 -0.010176 -0.006784 0.003392
93700 303.29691 -2458.1135 4321.3892 -40.304951 -385.65987 0.063 -0.010017 -0.006678 0.003339
93800 305.95494 -2365.7175 4321.3892 -30.104547 -378.48608 0.062 -0.009858 -0.006572 0.003286
93900 317.9051 436.7834 4321.3892 -27.501894 -389.49072 0.061 -0.009699 -0.006466 0.003233
94000 297.71664 -3008.0783 4321.3892 -54.946551 -393.94739 0.06 -0.00954 -0.00636 0.00318
94100 282.90684 -3787.0174 4321.3892 -76.61778 -398.75515 0.059 -0.009381 -0.006254 0.003127
94200 297.26246 2018.7753 4321.3892 -67.809922 -406.2936 0.058 -0.009222 -0.006148 0.003074
94300 317.43308 -2556.9914 4321.3892 -44.426589 -405.87793 0.057 -0.009063 -0.006042 0.003021
94400 303.71792 3982.9326 4321.3892 -32.849568 -378.68389 0.056 -0.008904 -0.005936 0.002968
94500 293.27767 -3962.7541 4321.3892 -40.859979 -374.80629 0.055 -0.008745 -0.00583 0.002915
94600 288.23877 -3783.2569 4321.3892 -70.851053 -399.05973 0.054 -0.008586 -0.005724 0.002862
94700 306.89558 -2846.1271 4321.3892 -72.954131 -422.40675 0.053 -0.008427 -0.005618 0.002809
94800 305.87907 857.40863 4321.3892 -51.404754 -399.6999 0.052 -0.008268 -0.005512 0.002756
94900 309.5968 687.65746 4321.3892 -41.457454 -393.98587 0.051 -0.008109 -0.005406 0.002703
95000 284.93198 -2143.1896 4321.3892 -67.193817 -391.63715 0.05 -0.00795 -0.0053 0.00265
95100 288.07607 -4516.3692 4321.3892 -87.553651 -415.57707 0.049 -0.007791 -0.005194 0.002597
95200 284.8641 1786.8474 4321.3892 -86.117038 -410.48308 0.048 -0.007632 -0.005088 0.002544
95300 327.07284 -471.9968 4321.3892 -49.90348 -422.33133 0.047 -0.007473 -0.004982 0.002491
95400 289.26538 613.79336 4321.3892 -45.471528 -374.84917 0.046 -0.007314 -0.004876 0.002438
95500 298.64631 300.71138 4321.3892 -41.347092 -381.40652 0.045 -0.007155 -0.00477 0.002385
95600 303.87295 -2247.1259 4321.3892 -41.050016 -387.06086 0.044 -0.006996 -0.004664 0.002332
95700 274.50501 4690.8978 4321.3892 -64.319674 -376.89014 0.043 -0.006837 -0.004558 0.002279
95800 273.28603 -1379.3592 4321.3892 -92.117042 -403.29949 0.042 -0.006678 -0.004452 0.002226
95900 296.32307 2273.4042 4321.3892 -81.030509 -418.44453 0.041 -0.006519 -0.004346 0.002173
96000 295.41029 -1460.4866 4321.3892 -54.045191 -390.41986 0.04 -0.00636 -0.00424 0.00212
96100 311.00858 45.434783 4321.3892 -40.957507 -395.09347 0.039 -0.006201 -0.004134 0.002067
96200 315.13701 312.34103 4321.3892 -46.625605 -405.46249 0.038 -0.006042 -0.004028 0.002014
96300 287.91664 -512.95614 4321.3892 -52.417923 -380.2598 0.037 -0.005883 -0.003922 0.001961
96400 307.00465 1329.0248 4321.3892 -46.452752 -396.02956 0.036 -0.005724 -0.003816 0.001908
96500 323.98914 -3146.425 4321.3892 -29.470009 -398.38654 0.035 -0.005565 -0.00371 0.001855
96600 314.82207 -2176.5174 4321.3892 -10.002756 -368.48102 0.034 -0.005406 -0.003604 0.001802
96700 307.99479 222.66059 4321.3892 -14.296483 -365.00074 0.033 -0.005247 -0.003498 0.001749
96800 299.05144 -2947.2798 4321.3892 -43.070056 -383.59079 0.032 -0.005088 -0.003392 0.001696
96900 284.23144 679.05767 4321.3892 -59.234411 -382.88006 0.031 -0.004929 -0.003286 0.001643
97000 296.21901 -2823.6117 4321.3892 -50.019888 -387.31543 0.03 -0.00477 -0.00318 0.00159
97100 304.25434 77.143348 4321.3892 -10.560494 -357.00562 0.029 -0.004611 -0.003074 0.001537
97200 323.2275 -3660.5369 4321.3892 5.2018909 -362.84738 0.028 -0.004452 -0.002968 0.001484
97300 305.00466 -2866.1609 4321.3892 -29.469917 -376.76941 0.027 -0.004293 -0.002862 0.001431
97400 291.12027 -3832.6195 4321.3892 -52.142724 -383.63248 0.026 -0.004134 -0.002756 0.001378
97500 301.10344 -1550.9583 4321.3892 -53.637019 -396.4943 0.025 -0.003975 -0.00265 0.001325
97600 314.48528 512.93035 4321.3892 -47.054848 -405.14963 0.024 -0.003816 -0.002544 0.001272
97700 316.74577 1829.492 4321.3892 -23.410101 -384.07883 0.023 -0.003657 -0.002438 0.001219
97800 320.97326 849.81425 4321.3892 -14.428174 -379.91062 0.022 -0.003498 -0.002332 0.001166
97900 291.66279 -2658.2783 4321.3892 -46.149348 -378.25686 0.021 -0.003339 -0.002226 0.001113
98000 305.13306 975.13037 4321.3892 -59.105925 -406.55162 0.02 -0.00318 -0.00212 0.00106
98100 293.45053 -75.800798 4321.3892 -47.334662 -381.47781 0.019 -0.003021 -0.002014 0.001007
98200 301.55719 -4012.0608 4321.3892 -30.262969 -373.63693 0.018 -0.002862 -0.001908 0.000954
98300 302.64396 1526.1769 4321.3892 -23.00071 -367.61214 0.017 -0.002703 -0.001802 0.000901
98400 296.42081 1570.2276 4321.3892 -18.983419 -356.50873 0.016 -0.002544 -0.001696 0.000848
98500 307.63213 -6004.0583 4321.3892 -17.045405 -367.33671 0.015 -0.002385 -0.00159 0.000795
98600 281.0333 1741.0404 4321.3892 -40.448841 -360.45287 0.014 -0.002226 -0.001484 0.000742
98700 290.74757 -1234.0685 4321.3892 -49.45008 -380.51545 0.013 -0.002067 -0.001378 0.000689
98800 292.05801 -1858.0218 4321.3892 -53.071532 -385.62907 0.012 -0.001908 -0.001272 0.000636
98900 306.20384 -700.02073 4321.3892 -42.985251 -391.6502 0.011 -0.001749 -0.001166 0.000583
99000 314.17913 2954.6534 4321.3892 -22.598871 -380.34504 0.01 -0.00159 -0.00106 0.00053
99100 320.94419 746.97707 4321.3892 -18.762308 -384.21165 0.009 -0.001431 -0.000954 0.000477
99200 265.642 -1579.7174 4321.3892 -53.239438 -355.71786 0.008 -0.001272 -0.000848 0.000424
99300 298.6932 -2106.5675 4321.3892 -58.34969 -398.46251 0.007 -0.001113 -0.000742 0.000371
99400 282.78533 1351.5762 4321.3892 -50.624242 -372.62325 0.006 -0.000954 -0.000636 0.000318
99500 311.52857 2038.4403 4321.3892 -35.867944 -390.59601 0.005 -0.000795 -0.00053 0.000265
99600 336.3795 1036.3739 4321.3892 8.6247615 -374.40029 0.004 -0.000636 -0.000424 0.000212
99700 323.57215 928.68251 4321.3892 1.9338964 -366.50782 0.003 -0.000477 -0.000318 0.000159
99800 301.88645 575.49013 4321.3892 -27.205116 -370.95399 0.002 -0.000318 -0.000212 0.000106
99900 290.53288 -5298.4044 4321.3892 -39.574872 -370.39578 0.001 -0.000159 -0.000106 5.3e-05
100000 306.30913 5295.5835 4321.3892 -36.782279 -385.56713 0 -0 -0 0
Loop time of 94.5351 on 4 procs for 100000 steps with 383 atoms
Performance: 91.395 ns/day, 0.263 hours/ns, 1057.808 timesteps/s
95.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 44.582 | 49.503 | 57.234 | 71.0 | 52.36
Bond | 7.4425 | 7.895 | 8.5567 | 15.1 | 8.35
Kspace | 20 | 28.183 | 33.406 | 99.9 | 29.81
Neigh | 3.0973 | 3.0977 | 3.098 | 0.0 | 3.28
Comm | 4.1982 | 4.3504 | 4.473 | 4.7 | 4.60
Output | 0.022301 | 0.050729 | 0.13427 | 21.4 | 0.05
Modify | 1.0503 | 1.1103 | 1.1634 | 4.6 | 1.17
Other | | 0.3444 | | | 0.36
Nlocal: 95.7500 ave 107 max 82 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Nghost: 3216.25 ave 3248 max 3173 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs: 0.00000 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0.0000000
Ave special neighs/atom = 4.7206266
Neighbor list builds = 2966
Dangerous builds = 0
System init for write_data ...
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
G vector (1/distance) = 0.28828504
grid = 10 10 10
stencil order = 5
estimated absolute RMS force accuracy = 0.002774168
estimated relative force accuracy = 8.3543244e-06
using double precision FFTW3
3d grid and FFT values/proc = 2448 300
Total wall time: 0:01:34