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lammps/examples/USER/fep/SPCEhyd/fep01/fep01-q.out
2021-04-22 18:40:45 +02:00

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LAMMPS (29 Oct 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
Reading data file ...
orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.204526 29.204526 29.204526)
2 by 2 by 3 MPI processor grid
reading atoms ...
1800 atoms
scanning bonds ...
1 = max bonds/atom
scanning angles ...
1 = max angles/atom
reading bonds ...
1200 bonds
reading angles ...
600 angles
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0.5
special bond factors coul: 0 0 0.5
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.002 seconds
read_data CPU = 0.019 seconds
Finding SHAKE clusters ...
0 = # of size 2 clusters
600 = # of size 3 clusters
0 = # of size 4 clusters
0 = # of frozen angles
find clusters CPU = 0.001 seconds
Setting atom values ...
3 settings made for charge
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
G vector (1/distance) = 0.25066829
grid = 20 20 20
stencil order = 5
estimated absolute RMS force accuracy = 0.0030719151
estimated relative force accuracy = 9.250981e-06
using double precision FFTW3
3d grid and FFT values/proc = 3757 800
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 14
ghost atom cutoff = 14
binsize = 7, bins = 5 5 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 1
Per MPI rank memory allocation (min/avg/max) = 8.214 | 8.226 | 8.244 Mbytes
Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density
0 0 1344.0739 1251.046 93.027896 53.823145 30049.554 -30010.349 300 10284.878 24908.667 0.72058313
5000 26.813 -5450.5713 1282.0681 -6732.6394 1325.6489 21834.91 -30297.994 307.43909 -699.90679 18234.717 0.98431826
10000 55.604067 -5588.263 1217.9162 -6806.1792 1414.4085 21633.044 -30301.477 292.05551 23.383255 17964.154 0.99914336
15000 85.625894 -5502.4932 1306.1963 -6808.6896 1448.9698 21589.863 -30300.506 313.22502 674.44388 17764.828 1.010354
20000 119.30994 -5551.8753 1255.7906 -6807.6659 1438.0508 21600.534 -30296.631 301.13775 626.57778 17521.241 1.0244003
25000 153.36332 -5513.3214 1262.2974 -6775.6188 1448.1692 21624.738 -30300.649 302.69809 1082.1686 17539.064 1.0233594
30000 185.73754 -5517.07 1232.0851 -6749.1552 1351.1278 21743.778 -30297.746 295.45321 -345.74832 17641.782 1.0174009
35000 219.88466 -5461.9885 1261.1109 -6723.0993 1320.5321 21811.17 -30298.154 302.41356 -633.99545 17793.771 1.0087106
40000 250.59178 -5478.4688 1259.9078 -6738.3767 1361.0965 21772.195 -30298.632 302.12507 251.40827 17555.015 1.0224295
45000 284.497 -5586.9018 1253.0148 -6839.9166 1368.2811 21661.619 -30296.221 300.47212 -485.67054 17692.537 1.0144823
50000 318.07759 -5566.6473 1284.4686 -6851.116 1421.3632 21574.213 -30298.299 308.01473 123.81461 17666.827 1.0159586
55000 342.2475 -5571.8668 1241.516 -6813.3827 1320.1575 21745.617 -30297.514 297.71471 -757.9971 17553.891 1.0224949
60000 369.92714 -5405.9904 1244.2976 -6650.288 1321.6833 21864.494 -30297.613 298.38174 -252.7118 17729.038 1.0123936
65000 400.90471 -5536.8199 1222.3639 -6759.1838 1335.2142 21756.337 -30299.402 293.12205 -425.71516 17495.348 1.0259165
70000 421.35603 -5552.3284 1260.2509 -6812.5793 1340.624 21697.664 -30296.839 302.20732 -845.04229 17882.237 1.0037204
75000 441.98615 -5494.066 1286.3299 -6780.3959 1404.289 21683.326 -30293.835 308.46107 382.75947 17905.291 1.002428
80000 462.4957 -5550.6324 1269.8456 -6820.4779 1356.8274 21698.112 -30298.489 304.50813 -534.46185 17874.446 1.0041579
85000 483.079 -5656.6158 1200.4648 -6857.0807 1457.2846 21562.254 -30300.6 287.87068 686.28181 17521.518 1.0243841
90000 510.58296 -5480.2188 1242.2417 -6722.4605 1325.1999 21772.005 -30296.2 297.88874 -353.59603 17662.908 1.016184
95000 531.29699 -5537.8929 1265.7042 -6803.5971 1376.1449 21683.369 -30297.657 303.51504 -263.8525 17673.753 1.0155605
100000 563.33023 -5538.2683 1254.8684 -6793.1367 1343.4731 21751.843 -30299.503 300.91662 -623.47098 17857.853 1.0050909
Loop time of 563.33 on 12 procs for 100000 steps with 1800 atoms
Performance: 15.337 ns/day, 1.565 hours/ns, 177.516 timesteps/s
94.5% CPU use with 12 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 284.09 | 305.4 | 330.52 | 90.7 | 54.21
Bond | 1.0744 | 1.1159 | 1.1633 | 3.1 | 0.20
Kspace | 101.59 | 125.93 | 147.73 | 141.3 | 22.35
Neigh | 22.44 | 22.466 | 22.486 | 0.3 | 3.99
Comm | 39.278 | 41.789 | 46.639 | 43.5 | 7.42
Output | 0.0012299 | 0.0012852 | 0.0017706 | 0.4 | 0.00
Modify | 42.543 | 55.366 | 62.194 | 102.3 | 9.83
Other | | 11.26 | | | 2.00
Nlocal: 150.000 ave 163 max 133 min
Histogram: 1 1 0 0 1 3 3 0 1 2
Nghost: 6108.25 ave 6187 max 6048 min
Histogram: 3 0 2 1 1 1 1 1 1 1
Neighs: 86944.1 ave 96258 max 75267 min
Histogram: 2 0 1 0 1 0 3 3 1 1
Total # of neighbors = 1043329
Ave neighs/atom = 579.62722
Ave special neighs/atom = 2.0000000
Neighbor list builds = 4470
Dangerous builds = 9
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
G vector (1/distance) = 0.25102555
grid = 18 18 18
stencil order = 5
estimated absolute RMS force accuracy = 0.0035374557
estimated relative force accuracy = 1.0652943e-05
using double precision FFTW3
3d grid and FFT values/proc = 3328 648
FEP settings ...
temperature = 300.000000
tail no
1-1 charge
2-2 charge
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 1
Per MPI rank memory allocation (min/avg/max) = 8.592 | 8.613 | 8.629 Mbytes
Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_qO v_qH
0 -5538.2733 1254.8684 -6793.1417 1343.4731 21794.974 -30342.64 300.91662 -475.71492 1.0050909 0 -0 0
5000 -5579.9374 1246.75 -6826.6874 1443.8973 21614.133 -30343.039 298.96983 785.16037 1.0322471 0.0025 -0.002119 0.0010595
10000 -5528.9995 1276.273 -6805.2725 1375.6345 21734.24 -30343.779 306.04943 -41.209531 1.0207823 0.005 -0.004238 0.002119
15000 -5506.4227 1270.5724 -6776.9951 1356.298 21760.893 -30339.74 304.68242 -483.58254 1.0055775 0.0075 -0.006357 0.0031785
20000 -5520.1985 1271.766 -6791.9645 1413.5454 21705.741 -30340.672 304.96864 -25.849632 0.9997261 0.01 -0.008476 0.004238
25000 -5538.0793 1260.547 -6798.6264 1362.2032 21772.012 -30341.973 302.27834 -32.008776 1.0238659 0.0125 -0.010595 0.0052975
30000 -5519.1594 1267.066 -6786.2254 1327.6996 21784.187 -30341.191 303.84159 -919.77668 0.99978921 0.015 -0.012714 0.006357
35000 -5565.8849 1244.6201 -6810.505 1384.6297 21700.099 -30337.317 298.45908 -41.645325 1.0154185 0.0175 -0.014833 0.0074165
40000 -5610.4882 1225.8647 -6836.3529 1416.9133 21661.893 -30343.456 293.96154 86.229199 1.0091158 0.02 -0.016952 0.008476
45000 -5609.3562 1208.1008 -6817.457 1387.4135 21711.193 -30343.791 289.70178 -101.30213 1.0155204 0.0225 -0.019071 0.0095355
50000 -5512.9435 1272.9818 -6785.9253 1379.4084 21746.829 -30342.184 305.2602 -12.658236 1.0143328 0.025 -0.02119 0.010595
55000 -5568.845 1249.4227 -6818.2677 1397.4685 21704.581 -30340.419 299.61074 -409.12372 0.99849506 0.0275 -0.023309 0.0116545
60000 -5519.3972 1216.5292 -6735.9264 1369.8115 21830.467 -30342.642 291.72291 117.70437 1.0138535 0.03 -0.025428 0.012714
65000 -5525.0539 1229.5034 -6754.5573 1354.6275 21755.174 -30340.101 294.8341 -462.0909 1.0102225 0.0325 -0.027547 0.0137735
70000 -5472.0836 1237.9936 -6710.0772 1352.7747 21872.795 -30340.246 296.87006 -5.9707079 1.010185 0.035 -0.029666 0.014833
75000 -5514.8966 1241.7822 -6756.6788 1369.2902 21788.901 -30344.123 297.77855 -36.505421 1.0055449 0.0375 -0.031785 0.0158925
80000 -5501.5809 1244.4839 -6746.0648 1406.1414 21762.858 -30338.116 298.42642 356.6391 1.0044866 0.04 -0.033904 0.016952
85000 -5522.8846 1243.4435 -6766.3281 1277.631 21834.13 -30341.071 298.17693 -1501.0557 1.0030405 0.0425 -0.036023 0.0180115
90000 -5521.2512 1226.9606 -6748.2118 1426.6301 21707.584 -30342.842 294.22434 431.61937 1.0037325 0.045 -0.038142 0.019071
95000 -5606.4261 1239.7565 -6846.1826 1458.2919 21603.577 -30341.265 297.2928 452.3491 1.0064454 0.0475 -0.040261 0.0201305
100000 -5526.6029 1244.4811 -6771.084 1442.7891 21665.95 -30338.28 298.42575 499.20413 1.0045851 0.05 -0.04238 0.02119
105000 -5589.4951 1234.4407 -6823.9358 1418.2214 21663.025 -30341.483 296.01807 101.88725 1.0139383 0.0525 -0.044499 0.0222495
110000 -5511.859 1262.1425 -6774.0015 1353.5279 21783.245 -30339.283 302.66093 -199.18931 1.0257755 0.055 -0.046618 0.023309
115000 -5647.3449 1229.413 -6876.758 1408.5179 21641.362 -30341.598 294.81243 -298.02921 1.0020969 0.0575 -0.048737 0.0243685
120000 -5449.7674 1281.3875 -6731.155 1304.5518 21888.494 -30341.641 307.27589 -694.089 1.0046108 0.06 -0.050856 0.025428
125000 -5430.3553 1247.5854 -6677.9407 1342.5284 21899.097 -30343.376 299.17016 125.17161 1.0091105 0.0625 -0.052975 0.0264875
130000 -5604.2229 1198.864 -6803.0869 1343.9437 21741.913 -30342.105 287.4868 -1029.1103 0.99252488 0.065 -0.055094 0.027547
135000 -5550.2149 1233.8869 -6784.1018 1298.4466 21844.496 -30341.697 295.88527 -1083.9932 1.0128891 0.0675 -0.057213 0.0286065
140000 -5526.9114 1246.4353 -6773.3466 1346.6874 21790.011 -30343.164 298.89435 -384.65885 1.0089922 0.07 -0.059332 0.029666
145000 -5594.7954 1213.2963 -6808.0917 1391.4251 21671.653 -30341.641 290.94766 -59.474002 1.0195886 0.0725 -0.061451 0.0307255
150000 -5580.5229 1259.8574 -6840.3803 1384.5548 21703.974 -30342.483 302.11297 -91.974674 1.0257584 0.075 -0.06357 0.031785
155000 -5566.2712 1230.138 -6796.4093 1366.5696 21707.576 -30336.313 294.98629 -482.01244 1.0070735 0.0775 -0.065689 0.0328445
160000 -5491.8647 1293.2326 -6785.0974 1386.5259 21718.735 -30343.487 310.11633 -89.376893 1.0093767 0.08 -0.067808 0.033904
165000 -5531.3681 1279.7729 -6811.1409 1354.4198 21753.203 -30342.651 306.88869 -392.95774 1.0134907 0.0825 -0.069927 0.0349635
170000 -5594.2308 1213.4715 -6807.7023 1482.6412 21600.249 -30341.895 290.98966 928.50126 1.0132201 0.085 -0.072046 0.036023
175000 -5519.3482 1257.2925 -6776.6407 1420.4909 21726.753 -30340.213 301.49792 254.94623 0.98901793 0.0875 -0.074165 0.0370825
180000 -5426.929 1250.4297 -6677.3587 1356.866 21886.349 -30343.3 299.85221 -245.8457 0.98302571 0.09 -0.076284 0.038142
185000 -5512.2746 1245.7072 -6757.9817 1380.9844 21794.2 -30342.884 298.71976 149.05128 1.0150091 0.0925 -0.078403 0.0392015
190000 -5449.1514 1266.5892 -6715.7406 1324.6562 21889.348 -30342.468 303.72725 -620.02591 1.0004189 0.095 -0.080522 0.040261
195000 -5479.3945 1315.5655 -6794.96 1485.0588 21649.278 -30344.957 315.47174 1314.4492 1.0231026 0.0975 -0.082641 0.0413205
200000 -5563.7047 1217.2005 -6780.9051 1358.0191 21745.737 -30342.731 291.88386 -588.88047 1.0064764 0.1 -0.08476 0.04238
205000 -5580.3808 1230.1745 -6810.5553 1411.4424 21686.461 -30344.166 294.99504 214.77057 1.0029345 0.1025 -0.086879 0.0434395
210000 -5498.3534 1242.7043 -6741.0576 1370.6141 21796.013 -30341.015 297.99966 -26.716679 1.0117516 0.105 -0.088998 0.044499
215000 -5458.5956 1250.9454 -6709.541 1395.6557 21783.461 -30338.225 299.97588 406.41699 1.0137518 0.1075 -0.091117 0.0455585
220000 -5626.602 1214.9754 -6841.5774 1473.3289 21571.914 -30341.748 291.3503 599.47976 1.0096167 0.11 -0.093236 0.046618
225000 -5600.5356 1224.9039 -6825.4395 1342.4891 21754.804 -30341.025 293.73115 -626.27228 1.0198862 0.1125 -0.095355 0.0476775
230000 -5454.9477 1275.1464 -6730.0941 1372.8993 21798.515 -30340.963 305.77926 154.34847 1.0029435 0.115 -0.097474 0.048737
235000 -5481.9555 1227.4931 -6709.4486 1352.587 21840.233 -30343.313 294.35203 -208.20676 1.0008406 0.1175 -0.099593 0.0497965
240000 -5558.573 1218.8864 -6777.4595 1385.8452 21752.45 -30343.537 292.28816 162.10969 1.0215047 0.12 -0.101712 0.050856
245000 -5520.9207 1225.4691 -6746.3898 1338.4141 21841.905 -30342.557 293.86667 -587.07136 0.99909027 0.1225 -0.103831 0.0519155
250000 -5469.8293 1274.8021 -6744.6315 1384.4128 21775.904 -30342.629 305.69671 64.465989 1.0105027 0.125 -0.10595 0.052975
255000 -5583.4632 1209.565 -6793.0282 1426.1758 21667.168 -30342.466 290.0529 515.82984 1.0156235 0.1275 -0.108069 0.0540345
260000 -5536.1405 1237.073 -6773.2135 1357.8241 21771.52 -30340.823 296.64929 -438.57147 1.0071049 0.13 -0.110188 0.055094
265000 -5611.0013 1237.3831 -6848.3844 1417.6236 21598.469 -30339.452 296.72365 -367.70672 0.99925355 0.1325 -0.112307 0.0561535
270000 -5551.1345 1227.3483 -6778.4827 1430.3281 21692.104 -30340.818 294.31731 287.00159 1.0010721 0.135 -0.114426 0.057213
275000 -5602.2651 1241.1358 -6843.4009 1391.9031 21673.697 -30343.58 297.62355 -264.79926 1.014186 0.1375 -0.116545 0.0582725
280000 -5505.2292 1277.7478 -6782.9769 1380.5349 21747.333 -30343.992 306.40307 39.871379 1.0224709 0.14 -0.118664 0.059332
285000 -5527.7736 1230.4336 -6758.2072 1397.1892 21732.299 -30342.417 295.05716 276.95418 1.0126839 0.1425 -0.120783 0.0603915
290000 -5450.4061 1265.2269 -6715.6329 1360.3141 21842.086 -30344 303.40057 207.59349 1.0147077 0.145 -0.122902 0.061451
295000 -5617.5993 1217.4105 -6835.0098 1487.1573 21606.767 -30340.365 291.93424 808.20982 1.0058589 0.1475 -0.125021 0.0625105
300000 -5543.8664 1236.4411 -6780.3075 1377.4792 21755.298 -30344.078 296.49776 -182.45633 1.0097782 0.15 -0.12714 0.06357
305000 -5609.1426 1227.6292 -6836.7719 1437.6073 21603.923 -30343.337 294.38468 575.20852 1.0196556 0.1525 -0.129259 0.0646295
310000 -5549.1828 1228.5889 -6777.7717 1394.6395 21691.45 -30340.369 294.61482 348.39727 1.0352996 0.155 -0.131378 0.065689
315000 -5535.243 1248.2444 -6783.4874 1342.2366 21792.192 -30343.483 299.32819 -625.73677 1.0050826 0.1575 -0.133497 0.0667485
320000 -5534.3687 1255.4471 -6789.8158 1391.0816 21739.717 -30344.081 301.05539 302.16436 1.0216155 0.16 -0.135616 0.067808
325000 -5471.3922 1279.3669 -6750.759 1350.9981 21795.148 -30342.392 306.79133 -197.30703 1.0143436 0.1625 -0.137735 0.0688675
330000 -5598.8232 1226.4651 -6825.2883 1398.7718 21677.079 -30344.7 294.10553 -213.61646 1.0148836 0.165 -0.139854 0.069927
335000 -5551.2529 1259.6937 -6810.9465 1387.3662 21685.187 -30344.308 302.07371 138.36812 1.0229544 0.1675 -0.141973 0.0709865
340000 -5614.9057 1204.9401 -6819.8458 1400.0625 21668.036 -30343.31 288.94385 -386.78257 0.99685483 0.17 -0.144092 0.072046
345000 -5520.3252 1245.9691 -6766.2942 1428.7502 21696.415 -30345.482 298.78256 768.45616 1.0192108 0.1725 -0.146211 0.0731055
350000 -5513.6753 1249.7279 -6763.4032 1284.3535 21864.411 -30343.729 299.68392 -1040.9933 1.0093189 0.175 -0.14833 0.074165
355000 -5547.2549 1244.5392 -6791.7941 1428.3735 21662.08 -30340.69 298.43968 593.10891 1.0193921 0.1775 -0.150449 0.0752245
360000 -5589.7133 1245.8181 -6835.5314 1358.8909 21676.184 -30346.212 298.74637 -615.61801 1.0169406 0.18 -0.152568 0.076284
365000 -5487.1246 1223.3024 -6710.427 1333.6832 21894.405 -30339.2 293.34711 -385.63992 0.99614598 0.1825 -0.154687 0.0773435
370000 -5557.3434 1261.7301 -6819.0735 1430.6594 21657.49 -30341.935 302.56204 256.97472 1.0130616 0.185 -0.156806 0.078403
375000 -5453.0587 1250.9921 -6704.0508 1417.9533 21782.943 -30342.475 299.98708 759.88581 1.005535 0.1875 -0.158925 0.0794625
380000 -5556.3547 1222.266 -6778.6207 1358.5536 21812.006 -30343.775 293.09858 -190.9931 1.0101874 0.19 -0.161044 0.080522
385000 -5501.4025 1265.3304 -6766.7328 1424.8468 21722.251 -30342.613 303.42538 676.19284 1.0082991 0.1925 -0.163163 0.0815815
390000 -5553.0922 1226.1248 -6779.217 1386.2701 21755.237 -30343.024 294.02392 -55.846714 1.0141611 0.195 -0.165282 0.082641
395000 -5464.7179 1292.5065 -6757.2245 1391.9142 21755.809 -30342.569 309.94221 143.63086 1.001399 0.1975 -0.167401 0.0837005
400000 -5552.2274 1226.6092 -6778.8365 1437.5354 21706.283 -30344.844 294.14007 383.64397 0.99717814 0.2 -0.16952 0.08476
405000 -5465.9964 1302.7208 -6768.7172 1272.3678 21868.849 -30344.642 312.39159 -1291.0003 1.0128426 0.2025 -0.171639 0.0858195
410000 -5502.6819 1234.6487 -6737.3307 1351.0308 21789.612 -30344.433 296.06795 -265.76646 1.0210657 0.205 -0.173758 0.086879
415000 -5633.7475 1231.4568 -6865.2043 1369.0122 21700.285 -30343.991 295.30253 -446.38607 1.0197817 0.2075 -0.175877 0.0879385
420000 -5501.9642 1301.7275 -6803.6917 1383.0254 21739.249 -30343.668 312.1534 167.94828 1.0154563 0.21 -0.177996 0.088998
425000 -5532.9109 1273.6513 -6806.5622 1353.034 21735.703 -30341.962 305.42074 -386.7674 1.0176249 0.2125 -0.180115 0.0900575
430000 -5610.4928 1229.6066 -6840.0994 1384.0534 21685.85 -30340.003 294.85885 -392.26296 1.0166946 0.215 -0.182234 0.091117
435000 -5485.4138 1292.946 -6778.3598 1331.4915 21809.953 -30343.379 310.04759 -684.00607 0.99728831 0.2175 -0.184353 0.0921765
440000 -5423.494 1275.8582 -6699.3523 1355.0802 21885.761 -30344.38 305.94996 -61.348045 1.0030785 0.22 -0.186472 0.093236
445000 -5543.7469 1262.7456 -6806.4925 1292.6629 21801.211 -30345.175 302.80557 -942.29675 1.019957 0.2225 -0.188591 0.0942955
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1725000 -5466.8293 1256.0749 -6722.9042 1322.9564 21895.211 -30378.325 301.20593 -717.52415 0.99658437 0.8625 -0.731055 0.3655275
1730000 -5558.3242 1213.4742 -6771.7984 1337.7732 21800.919 -30378.895 290.99031 -210.06727 1.0310242 0.865 -0.733174 0.366587
1735000 -5502.8243 1261.8071 -6764.6314 1382.0545 21775.488 -30375.951 302.58051 -0.31427925 1.0034826 0.8675 -0.735293 0.3676465
1740000 -5406.8705 1274.6358 -6681.5063 1334.7641 21893.52 -30376.72 305.65682 -231.76275 1.0050648 0.87 -0.737412 0.368706
1745000 -5469.6519 1259.7569 -6729.4088 1437.2403 21699.918 -30375.369 302.08887 487.94198 1.0000255 0.8725 -0.739531 0.3697655
1750000 -5510.7038 1273.4592 -6784.163 1346.9061 21834.988 -30377.095 305.37468 -381.44532 0.9990362 0.875 -0.74165 0.370825
1755000 -5498.5771 1291.9682 -6790.5453 1416.649 21698.465 -30377.922 309.81311 434.97184 1.020573 0.8775 -0.743769 0.3718845
1760000 -5518.5384 1277.985 -6796.5234 1361.2079 21765.884 -30377.646 306.45996 -37.746266 1.0246582 0.88 -0.745888 0.372944
1765000 -5507.052 1273.8365 -6780.8885 1421.9667 21726.518 -30377.959 305.46515 410.30385 1.0112394 0.8825 -0.748007 0.3740035
1770000 -5596.6543 1216.1185 -6812.7727 1416.069 21695.778 -30380.248 291.6244 1.5263758 1.0080966 0.885 -0.750126 0.375063
1775000 -5623.4083 1285.876 -6909.2843 1440.2387 21582.885 -30381.001 308.35222 -35.250138 1.0049289 0.8875 -0.752245 0.3761225
1780000 -5573.4547 1219.3235 -6792.7782 1442.9632 21676.665 -30377.304 292.39298 471.41075 1.0053462 0.89 -0.754364 0.377182
1785000 -5602.6194 1217.9746 -6820.594 1410.7105 21746.864 -30378.721 292.0695 188.14379 1.0190973 0.8925 -0.756483 0.3782415
1790000 -5545.0248 1232.4378 -6777.4626 1420.0285 21741.196 -30377.214 295.53778 756.19164 1.0274418 0.895 -0.758602 0.379301
1795000 -5518.8988 1253.2508 -6772.1496 1346.248 21846.81 -30376.809 300.52871 -133.93703 1.0242741 0.8975 -0.760721 0.3803605
1800000 -5440.5825 1267.2474 -6707.8299 1236.5895 21971.421 -30375.638 303.88509 -1636.0141 0.99063571 0.9 -0.76284 0.38142
1805000 -5447.8315 1288.0343 -6735.8658 1315.8015 21891.886 -30383.047 308.86977 -729.116 1.0031825 0.9025 -0.764959 0.3824795
1810000 -5612.711 1242.5543 -6855.2653 1383.4906 21692.082 -30384.343 297.96369 -319.45292 1.0215442 0.905 -0.767078 0.383539
1815000 -5557.273 1220.1604 -6777.4334 1421.1515 21742.938 -30384.256 292.59367 520.03095 1.0215411 0.9075 -0.769197 0.3845985
1820000 -5530.2316 1228.8432 -6759.0748 1332.6717 21862.178 -30382.059 294.67578 -655.51399 1.0042955 0.91 -0.771316 0.385658
1825000 -5602.3037 1229.7047 -6832.0084 1468.9012 21615.952 -30382.906 294.88237 421.71792 1.0045724 0.9125 -0.773435 0.3867175
1830000 -5547.6226 1200.4018 -6748.0244 1330.1166 21900.521 -30384.116 287.85555 -636.22865 1.0018051 0.915 -0.775554 0.387777
1835000 -5653.9568 1210.6899 -6864.6467 1386.2577 21734.456 -30383.944 290.32264 -127.89376 1.023499 0.9175 -0.777673 0.3888365
1840000 -5547.0916 1252.5655 -6799.6571 1419.6833 21720.231 -30379.345 300.36437 501.3533 1.0256074 0.92 -0.779792 0.389896
1845000 -5515.4901 1289.6285 -6805.1187 1364.8493 21767.014 -30383.713 309.25207 -436.33388 1.0012885 0.9225 -0.781911 0.3909555
1850000 -5486.8798 1292.9914 -6779.8712 1380.8937 21790.721 -30383.253 310.05848 22.6166 1.0096908 0.925 -0.78403 0.392015
1855000 -5533.7045 1263.0308 -6796.7353 1395.9678 21748.064 -30382.076 302.87396 -284.93741 0.9863725 0.9275 -0.786149 0.3930745
1860000 -5484.2708 1261.0621 -6745.3329 1439.0946 21765.649 -30381.058 302.40186 615.26529 0.9985027 0.93 -0.788268 0.394134
1865000 -5599.3124 1260.6731 -6859.9855 1381.0638 21741.092 -30385.213 302.30858 -582.58143 1.0024906 0.9325 -0.790387 0.3951935
1870000 -5529.7237 1260.0702 -6789.7939 1384.0683 21758.475 -30383.423 302.16399 53.835245 1.0113827 0.935 -0.792506 0.396253
1875000 -5455.8429 1269.0311 -6724.8739 1395.2702 21814.233 -30381.4 304.31281 191.35208 0.99331435 0.9375 -0.794625 0.3973125
1880000 -5522.3775 1257.2498 -6779.6273 1422.2951 21728.811 -30385.222 301.48766 210.15712 1.0034809 0.94 -0.796744 0.398372
1885000 -5581.928 1248.1059 -6830.0339 1353.7983 21777.194 -30384.398 299.29497 -685.33819 1.0064471 0.9425 -0.798863 0.3994315
1890000 -5504.863 1257.5766 -6762.4396 1382.3075 21802.301 -30382.745 301.56605 233.93301 1.0136359 0.945 -0.800982 0.400491
1895000 -5519.8568 1258.7721 -6778.629 1381.0637 21801.818 -30381.149 301.85273 157.33428 1.0106136 0.9475 -0.803101 0.4015505
1900000 -5415.1036 1245.1225 -6660.2261 1321.1611 21968.266 -30378.535 298.57955 -87.316091 1.0149157 0.95 -0.80522 0.40261
1905000 -5486.4216 1290.1083 -6776.5299 1344.556 21824.3 -30385.345 309.36712 -170.76911 1.0220988 0.9525 -0.807339 0.4036695
1910000 -5612.2769 1206.579 -6818.8559 1361.0857 21798.985 -30389.316 289.33686 -679.6889 1.0021422 0.955 -0.809458 0.404729
1915000 -5587.0108 1277.8116 -6864.8224 1390.9876 21720.193 -30387.546 306.41838 -88.421087 1.026429 0.9575 -0.811577 0.4057885
1920000 -5536.6115 1211.5465 -6748.1579 1346.0005 21869.713 -30386.249 290.52804 -614.6848 0.99432544 0.96 -0.813696 0.406848
1925000 -5475.7378 1270.4733 -6746.2111 1363.7746 21799.571 -30386.112 304.65867 263.14406 1.0338166 0.9625 -0.815815 0.4079075
1930000 -5509.1127 1248.2489 -6757.3616 1334.6571 21873.781 -30385.968 299.32926 -529.83539 1.0071671 0.965 -0.817934 0.408967
1935000 -5548.4157 1253.3639 -6801.7796 1361.0982 21797.539 -30389.563 300.55583 -390.63414 1.0119705 0.9675 -0.820053 0.4100265
1940000 -5585.3752 1257.0833 -6842.4584 1341.862 21777.004 -30390.791 301.44773 -588.69504 1.0234228 0.97 -0.822172 0.411086
1945000 -5553.1361 1239.7945 -6792.9307 1392.65 21775.612 -30388.808 297.30191 401.98554 1.0324973 0.9725 -0.824291 0.4121455
1950000 -5608.302 1257.6453 -6865.9473 1385.8155 21666.265 -30389.484 301.58252 -258.45732 1.0221941 0.975 -0.82641 0.413205
1955000 -5597.8019 1196.2504 -6794.0523 1368.6962 21798.614 -30384.841 286.86006 -187.46622 1.015951 0.9775 -0.828529 0.4142645
1960000 -5558.9543 1259.8231 -6818.7774 1402.0765 21687.027 -30386.699 302.10476 -130.60372 1.0087181 0.98 -0.830648 0.415324
1965000 -5522.1401 1225.1335 -6747.2736 1385.1221 21794.241 -30386.219 293.78621 59.455921 1.0156338 0.9825 -0.832767 0.4163835
1970000 -5460.8469 1294.812 -6755.6589 1403.377 21789.971 -30387.038 310.49507 67.767671 0.99695881 0.985 -0.834886 0.417443
1975000 -5562.7016 1276.5904 -6839.292 1381.4683 21781.499 -30385.8 306.12554 -104.19545 1.0255706 0.9875 -0.837005 0.4185025
1980000 -5519.6646 1253.4527 -6773.1173 1464.4023 21698.419 -30387.375 300.57712 1035.4507 1.0129337 0.99 -0.839124 0.419562
1985000 -5465.34 1288.7347 -6754.0747 1312.8409 21917.192 -30385.618 309.03772 -632.51392 1.0142034 0.9925 -0.841243 0.4206215
1990000 -5579.8472 1232.0079 -6811.8551 1325.3706 21848.546 -30387.507 295.43468 -736.79929 1.0087938 0.995 -0.843362 0.421681
1995000 -5474.4313 1277.8474 -6752.2787 1377.0964 21856.577 -30388.53 306.42697 -223.13166 0.99592342 0.9975 -0.845481 0.4227405
2000000 -5530.4657 1243.1127 -6773.5784 1448.1254 21758.477 -30388.792 298.09761 750.74861 1.0102049 1 -0.8476 0.4238
Loop time of 13807.9 on 12 procs for 2000000 steps with 1800 atoms
Performance: 12.515 ns/day, 1.918 hours/ns, 144.845 timesteps/s
95.3% CPU use with 12 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7308.6 | 8043.1 | 8855.3 | 457.7 | 58.25
Bond | 24.229 | 25.717 | 27.246 | 21.9 | 0.19
Kspace | 2227.1 | 3047.3 | 3772.6 | 744.0 | 22.07
Neigh | 525.14 | 526.08 | 527.05 | 2.6 | 3.81
Comm | 809.43 | 867.32 | 940.11 | 181.0 | 6.28
Output | 0.033333 | 0.034507 | 0.043203 | 1.4 | 0.00
Modify | 880.49 | 1047.6 | 1183.6 | 402.0 | 7.59
Other | | 250.7 | | | 1.82
Nlocal: 150.000 ave 167 max 140 min
Histogram: 2 3 2 0 2 0 0 1 1 1
Nghost: 6112.58 ave 6193 max 6037 min
Histogram: 3 0 2 0 0 3 1 1 0 2
Neighs: 87266.4 ave 94192 max 79682 min
Histogram: 2 0 1 0 1 4 2 0 0 2
Total # of neighbors = 1047197
Ave neighs/atom = 581.77611
Ave special neighs/atom = 2.0000000
Neighbor list builds = 89139
Dangerous builds = 0
Total wall time: 3:59:31