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lammps/examples/PACKAGES/fep/SPCEhyd/fep01/fep01-lj.out
2021-06-29 11:23:47 -04:00

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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 = 0.001 seconds
read_data CPU = 0.018 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
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair lj/cut/coul/long, perpetual, skip from (3)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(2) pair lj/cut/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
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 1
Per MPI rank memory allocation (min/avg/max) = 9.477 | 9.489 | 9.507 Mbytes
Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density
0 0 1344.7207 1251.046 93.67475 54.469999 30049.554 -30010.349 300 10284.691 24908.667 0.72058313
5000 28.694564 -5486.1043 1288.3881 -6774.4924 1379.4864 21688.643 -30296.277 308.95461 54.310852 17485.125 1.0265163
10000 60.154999 -5445.984 1289.4468 -6735.4308 1414.0583 21715.025 -30296.898 309.2085 479.66554 17890.87 1.003236
15000 93.146023 -5513.8313 1247.6759 -6761.5072 1299.4795 21790.371 -30301.687 299.19185 -508.0062 17325.35 1.0359828
20000 125.27418 -5449.2886 1284.4959 -6733.7844 1413.7763 21713.785 -30296.156 308.02126 590.93324 17813.863 1.0075729
25000 159.91521 -5488.9702 1263.558 -6752.5282 1419.1433 21691.575 -30298.164 303.00038 745.03072 17529.113 1.0239403
30000 192.99516 -5560.7692 1261.1821 -6821.9512 1417.204 21619.369 -30296.506 302.43062 247.03569 17579.175 1.0210243
35000 226.31455 -5475.9339 1217.5826 -6693.5164 1416.6051 21740.37 -30296.23 291.97549 585.78922 17897.211 1.0028805
40000 257.38113 -5547.1985 1242.3037 -6789.5022 1368.836 21696.099 -30299.114 297.90361 -308.25384 17644.122 1.017266
45000 290.1833 -5546.482 1247.5586 -6794.0405 1478.3456 21579.538 -30298.856 299.16372 1088.2882 17592.834 1.0202316
50000 323.27342 -5587.1305 1245.2866 -6832.4171 1494.5555 21518.708 -30301.175 298.6189 1294.6268 17477.389 1.0269707
55000 357.01676 -5579.512 1240.4584 -6819.9704 1395.6861 21642.898 -30295.857 297.46109 -99.93318 17770.807 1.0100141
60000 388.82447 -5489.9387 1234.3341 -6724.2728 1285.7293 21870.543 -30295.028 295.99251 -1147.8529 17885.706 1.0035257
65000 422.87575 -5552.7156 1212.0793 -6764.7949 1333.565 21754.173 -30298.11 290.65582 -712.18036 17669.638 1.015797
70000 457.6093 -5497.6045 1258.538 -6756.1425 1322.4574 21754.169 -30297.784 301.79659 -688.38797 17616.532 1.0188592
75000 491.97196 -5625.4891 1179.169 -6804.6581 1390.1744 21637.212 -30297.753 282.76395 42.978393 17500.681 1.0256038
80000 525.96216 -5522.0997 1232.6571 -6754.7568 1341.1534 21770.924 -30301.663 295.59035 -265.75148 17495.977 1.0258796
85000 559.772 -5429.8519 1249.9284 -6679.7803 1347.2093 21813.241 -30297.861 299.732 -111.81756 17957.604 0.9995078
90000 593.75975 -5560.9592 1265.0979 -6826.0571 1463.6326 21567.748 -30297.643 303.36965 599.30412 17830.144 1.0066528
95000 627.953 -5544.2442 1277.7084 -6821.9526 1407.1904 21633.729 -30299.133 306.39364 192.51289 17668.067 1.0158873
100000 662.08715 -5474.8467 1286.3434 -6761.1902 1377.3305 21690.898 -30299.316 308.46431 -161.00615 17888.012 1.0033963
Loop time of 662.087 on 12 procs for 100000 steps with 1800 atoms
Performance: 13.050 ns/day, 1.839 hours/ns, 151.038 timesteps/s
94.9% CPU use with 12 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 345.52 | 374.93 | 410.41 | 88.0 | 56.63
Bond | 1.2655 | 1.3414 | 1.443 | 5.2 | 0.20
Kspace | 99.52 | 135.77 | 165.42 | 148.0 | 20.51
Neigh | 28.904 | 28.95 | 28.997 | 0.6 | 4.37
Comm | 41.498 | 45.503 | 50.663 | 51.8 | 6.87
Output | 0.0013665 | 0.0014183 | 0.0018614 | 0.4 | 0.00
Modify | 49.685 | 64.033 | 72.601 | 117.1 | 9.67
Other | | 11.56 | | | 1.75
Nlocal: 150.000 ave 169 max 133 min
Histogram: 1 2 1 1 2 1 0 3 0 1
Nghost: 6036.17 ave 6092 max 5976 min
Histogram: 3 1 0 0 0 1 3 2 0 2
Neighs: 86433.7 ave 96904 max 78425 min
Histogram: 3 1 1 0 2 1 1 0 1 2
Total # of neighbors = 1037204
Ave neighs/atom = 576.22444
Ave special neighs/atom = 2.0000000
Neighbor list builds = 4498
Dangerous builds = 9
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
G vector (1/distance) = 0.25099061
grid = 18 18 18
stencil order = 5
estimated absolute RMS force accuracy = 0.0035434233
estimated relative force accuracy = 1.0670914e-05
using double precision FFTW3
3d grid and FFT values/proc = 3328 648
FEP settings ...
temperature = 300.000000
tail no
lj/cut/soft lambda 1-2 3-4
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 = 4 4 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair lj/cut/coul/long, perpetual, skip from (3)
attributes: half, newton on
pair build: skip
stencil: none
bin: none
(2) pair lj/cut/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
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 1
Per MPI rank memory allocation (min/avg/max) = 9.473 | 9.524 | 9.885 Mbytes
Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda
0 -5474.8313 1286.3434 -6761.1748 1377.3305 21729.814 -30338.216 308.46431 -145.89091 1.0033963 0
5000 -5501.3742 1227.5839 -6728.9581 1383.6091 21832.227 -30338.792 294.37381 197.29783 1.0066092 0.0025
10000 -5464.6748 1299.6003 -6764.2751 1422.869 21700.714 -30339.338 311.64329 911.1393 1.0308533 0.005
15000 -5570.8381 1254.6639 -6825.502 1432.6295 21661.321 -30337.889 300.86757 606.08029 1.0232505 0.0075
20000 -5517.9977 1279.1 -6797.0976 1408.873 21713.571 -30334.986 306.72733 71.014518 1.00536 0.01
25000 -5502.8662 1256.1509 -6759.0171 1354.4185 21819.904 -30335.966 301.22416 -280.3804 1.0121715 0.0125
30000 -5479.0987 1247.8675 -6726.9662 1413.5362 21734.153 -30338.534 299.23779 347.7292 1.0037264 0.015
35000 -5507.6469 1301.4131 -6809.06 1460.033 21614.564 -30336.109 312.07801 771.56011 1.0011707 0.0175
40000 -5487.2955 1295.7159 -6783.0113 1321.8494 21814.192 -30340.297 310.71181 -399.68468 1.0295009 0.02
45000 -5582.7908 1203.9957 -6786.7865 1428.232 21690.272 -30335.2 288.71737 516.0938 1.0238261 0.0225
50000 -5543.0112 1239.5077 -6782.5189 1442.8695 21660.077 -30336.998 297.23314 966.89878 1.0234172 0.025
55000 -5590.3604 1232.4497 -6822.8101 1322.5893 21772.961 -30338.359 295.54062 -790.54432 1.0210518 0.0275
60000 -5479.6266 1218.6941 -6698.3207 1363.233 21839.328 -30336.264 292.24204 102.67075 1.0069364 0.03
65000 -5492.8433 1277.3976 -6770.2409 1361.2794 21754.915 -30335.072 306.31909 -345.94035 1.0111736 0.0325
70000 -5564.9632 1256.2689 -6821.2322 1418.089 21663.812 -30334.208 301.25246 -235.62062 1.0000081 0.035
75000 -5431.4667 1233.6963 -6665.163 1385.2972 21867.508 -30337.413 295.83957 605.68584 1.015264 0.0375
80000 -5560.6719 1236.9415 -6797.6134 1374.1241 21748.636 -30335.156 296.61776 -202.53528 1.015924 0.04
85000 -5636.8905 1233.835 -6870.7255 1480.1666 21576.608 -30340.174 295.87281 827.4631 1.0212177 0.0425
90000 -5551.2917 1222.5755 -6773.8672 1452.5674 21638.206 -30335.595 293.1728 661.99097 1.0090475 0.045
95000 -5543.8224 1249.9355 -6793.758 1396.082 21724.933 -30339.764 299.73372 201.87719 1.0163116 0.0475
100000 -5558.5664 1227.1814 -6785.7479 1463.1907 21666.038 -30337.879 294.2773 955.6758 1.0158894 0.05
105000 -5507.0698 1233.0098 -6740.0796 1356.1635 21774.574 -30334.594 295.67493 -359.01022 1.0056685 0.0525
110000 -5561.0676 1221.0774 -6782.145 1403.5966 21692.913 -30337.463 292.81355 -87.113696 1.0133037 0.055
115000 -5526.6141 1243.9541 -6770.5682 1475.7194 21626.703 -30337.179 298.29937 855.85038 1.0118327 0.0575
120000 -5555.6741 1253.3796 -6809.0538 1346.5604 21755.315 -30340.743 300.55961 -1079.5856 0.98312027 0.06
125000 -5620.4084 1221.0146 -6841.423 1406.8142 21677.116 -30335.053 292.7985 -61.600379 1.0173627 0.0625
130000 -5586.4001 1204.2423 -6790.6425 1352.9098 21770.892 -30339.505 288.77651 -460.92375 1.0164837 0.065
135000 -5568.5186 1239.2748 -6807.7934 1401.8615 21748.687 -30340.555 297.17728 371.66677 1.0241473 0.0675
140000 -5526.4808 1249.0145 -6775.4953 1424.2185 21664.576 -30340.16 299.51285 520.63161 1.0238118 0.07
145000 -5532.8733 1254.9515 -6787.8248 1379.0629 21737.241 -30337.358 300.93654 -64.517937 1.0105756 0.0725
150000 -5549.4332 1228.3832 -6777.8163 1428.5036 21702.196 -30337.055 294.56547 363.42307 1.0052127 0.075
155000 -5547.9284 1256.6973 -6804.6257 1379.9059 21727.03 -30338.382 301.35519 35.503942 1.0222903 0.0775
160000 -5481.1383 1320.4344 -6801.5727 1390.3369 21729.299 -30337.062 316.63929 50.667563 1.0171266 0.08
165000 -5560.7321 1247.5004 -6808.2325 1422.2771 21662.917 -30341.024 299.14978 56.116137 1.0020068 0.0825
170000 -5541.3469 1257.9624 -6799.3094 1381.0133 21739.612 -30336.303 301.65856 -176.83515 1.0084433 0.085
175000 -5481.784 1239.9656 -6721.7496 1366.9952 21834.266 -30335.454 297.34293 377.28019 1.0297034 0.0875
180000 -5609.1447 1180.414 -6789.5587 1410.9273 21683.391 -30338.821 283.06249 203.46781 1.013427 0.09
185000 -5508.6637 1237.4229 -6746.0866 1401.5929 21736.318 -30334.806 296.7332 287.44715 1.0114427 0.0925
190000 -5524.666 1249.3421 -6774.008 1414.6887 21711.574 -30338.223 299.5914 108.63857 0.99681381 0.095
195000 -5613.4475 1179.1603 -6792.6078 1415.5702 21704.669 -30335.058 282.76187 -4.252137 1.0025742 0.0975
200000 -5577.1744 1219.3392 -6796.5136 1358.774 21688.932 -30339.219 292.39674 -339.31655 1.0272643 0.1
205000 -5473.5241 1291.8332 -6765.3573 1364.0148 21747.958 -30335.578 309.78075 -140.98482 1.0134706 0.1025
210000 -5412.6987 1304.0334 -6716.7321 1399.175 21790.687 -30338.388 312.70635 475.62089 1.0077929 0.105
215000 -5498.5445 1272.4319 -6770.9765 1305.2038 21853.899 -30334.099 305.12834 -964.41064 1.0117303 0.1075
220000 -5552.46 1236.8433 -6789.3033 1413.5383 21633.766 -30337.007 296.59421 126.59413 1.0135386 0.11
225000 -5463.5199 1281.9539 -6745.4738 1391.2426 21760.978 -30337.489 307.41171 372.98508 1.0154691 0.1125
230000 -5556.2415 1213.9742 -6770.2157 1373.9439 21746.355 -30331.29 291.11021 310.03784 1.0411894 0.115
235000 -5468.6139 1256.2727 -6724.8866 1419.9068 21755.903 -30337.057 301.25335 446.80106 1.008653 0.1175
240000 -5505.2272 1297.8543 -6803.0815 1389.9299 21721.555 -30336.374 311.22461 -216.33356 1.0007317 0.12
245000 -5556.4175 1231.9791 -6788.3966 1385.1734 21697.589 -30334.804 295.42778 -115.65689 1.0127289 0.1225
250000 -5570.5583 1261.1376 -6831.6959 1404.3069 21667.366 -30337.205 302.41997 -90.154201 1.0161797 0.125
255000 -5581.0101 1222.6213 -6803.6314 1393.6905 21687.538 -30336.542 293.18377 -58.781363 1.013542 0.1275
260000 -5552.6506 1225.5794 -6778.2299 1446.9969 21648.822 -30336.275 293.89312 749.70391 1.0136121 0.13
265000 -5527.9133 1245.5123 -6773.4255 1328.166 21792.912 -30336.854 298.67302 -825.99884 1.0063806 0.1325
270000 -5565.2798 1266.7326 -6832.0124 1488.6605 21582.46 -30339.347 303.76165 1592.7435 1.0374567 0.135
275000 -5567.4599 1211.9673 -6779.4272 1306.1895 21846.2 -30334.296 290.62895 -1062.6911 1.0107451 0.1375
280000 -5456.1965 1291.476 -6747.6725 1324.4174 21839.645 -30339.854 309.69509 -531.26163 1.0140474 0.14
285000 -5561.638 1229.3427 -6790.9808 1353.7161 21794.932 -30334.258 294.79557 -269.97414 1.0110394 0.1425
290000 -5486.1623 1276.1413 -6762.3036 1380.4775 21777.115 -30336.678 306.01784 -56.691362 1.0105051 0.145
295000 -5531.2556 1253.1859 -6784.4415 1354.9857 21750.76 -30338.549 300.51314 -555.4993 1.0159961 0.1475
300000 -5583.1864 1250.0209 -6833.2073 1431.4702 21654.547 -30337.557 299.75419 360.48799 1.0226237 0.15
305000 -5492.9399 1263.2527 -6756.1925 1385.9115 21749.132 -30337.333 302.92716 -94.633279 1.0008411 0.1525
310000 -5583.9951 1217.2631 -6801.2582 1439.2175 21660.614 -30332.833 291.89889 575.48041 1.0264848 0.155
315000 -5554.3025 1247.1517 -6801.4542 1305.5379 21807.382 -30337.478 299.06616 -1206.257 1.0085908 0.1575
320000 -5596.1914 1233.0393 -6829.2307 1431.9073 21667.612 -30337.859 295.682 745.35002 1.0291 0.16
325000 -5532.0063 1245.6006 -6777.6069 1479.6102 21640.94 -30338.346 298.69419 1390.0859 1.0311996 0.1625
330000 -5511.0183 1236.8356 -6747.854 1332.4766 21826.148 -30335.853 296.59237 -346.80349 1.020578 0.165
335000 -5512.3188 1238.1769 -6750.4957 1324.5201 21836.682 -30338.607 296.91401 -457.67242 1.0274241 0.1675
340000 -5504.0924 1242.6354 -6746.7278 1432.7958 21708.299 -30333.659 297.98314 674.26615 1.0055018 0.17
345000 -5522.5796 1265.0266 -6787.6062 1382.0078 21743.218 -30338.398 303.35254 -151.81029 1.0067371 0.1725
350000 -5545.7535 1267.9089 -6813.6624 1404.8847 21674.34 -30337.099 304.04372 128.71982 1.0135501 0.175
355000 -5499.0073 1275.2358 -6774.2431 1484.721 21658.719 -30337.688 305.80071 1468.7411 1.0346991 0.1775
360000 -5540.4144 1242.034 -6782.4484 1440.0683 21684.985 -30338.578 297.83892 662.99982 1.0085045 0.18
365000 -5472.9692 1267.5044 -6740.4736 1350.7945 21806.742 -30338.576 303.94672 -303.53857 1.0149794 0.1825
370000 -5563.7998 1257.4972 -6821.297 1363.9578 21745.681 -30339.039 301.54699 -616.39894 1.0015708 0.185
375000 -5494.3434 1204.4931 -6698.8365 1308.4989 21883.359 -30336.609 288.83665 -1009.8181 0.99179087 0.1875
380000 -5516.3392 1223.7518 -6740.0911 1355.9449 21816.149 -30337.588 293.45488 36.407556 1.02042 0.19
385000 -5534.8879 1226.8136 -6761.7015 1433.131 21698.233 -30336.201 294.18909 1224.3283 1.0416014 0.1925
390000 -5506.0676 1262.1264 -6768.194 1449.4667 21692.815 -30334.182 302.65707 932.23514 1.0216439 0.195
395000 -5601.9693 1234.2373 -6836.2066 1425.5787 21658.64 -30337.816 295.96929 254.00155 1.0148905 0.1975
400000 -5523.9324 1254.811 -6778.7434 1371.5302 21763.333 -30334.914 300.90286 -41.512594 1.0129399 0.2
405000 -5615.7822 1209.5514 -6825.3336 1431.7105 21604.804 -30336.544 290.04963 385.86176 1.02069 0.2025
410000 -5564.9317 1238.9308 -6803.8625 1334.6011 21725.649 -30342.03 297.09479 -668.14712 1.0114204 0.205
415000 -5565.723 1201.4165 -6767.1395 1407.6153 21731.714 -30339.794 288.09888 284.39352 1.0181526 0.2075
420000 -5514.1574 1259.6967 -6773.8542 1397.8555 21765.77 -30335.098 302.07445 -93.583513 1.003494 0.21
425000 -5566.4826 1233.6609 -6800.1435 1354.6757 21745.391 -30337.658 295.83106 -543.91774 1.0113019 0.2125
430000 -5544.9786 1227.5367 -6772.5153 1391.971 21756.332 -30337.075 294.36248 -52.853646 1.0029339 0.215
435000 -5457.9703 1243.8289 -6701.7992 1355.8144 21842.63 -30336.263 298.26936 96.07031 1.0162599 0.2175
440000 -5444.1352 1261.5679 -6705.7031 1327.5589 21849.174 -30337.667 302.52315 -159.33457 1.0201548 0.22
445000 -5569.3089 1253.1592 -6822.4681 1450.3256 21615.072 -30333.867 300.50675 497.07257 1.0162108 0.2225
450000 -5499.4632 1276.3744 -6775.8376 1436.3419 21681.852 -30337.613 306.07374 416.13585 1.0087874 0.225
455000 -5527.7917 1199.0123 -6726.804 1371.2866 21773.376 -30335.146 287.52235 -330.60298 0.99153512 0.2275
460000 -5634.9316 1214.1147 -6849.0463 1471.6124 21618.634 -30339.723 291.14391 831.79551 1.0154836 0.23
465000 -5492.5994 1247.2074 -6739.8067 1425.1188 21720.998 -30333.086 299.0795 782.63379 1.0210767 0.2325
470000 -5528.6598 1242.3825 -6771.0422 1413.2305 21674.806 -30339.41 297.9225 371.75935 1.018354 0.235
475000 -5570.6679 1274.1035 -6844.7714 1423.8596 21624.648 -30335.904 305.52919 243.67178 1.0157084 0.2375
480000 -5487.1119 1241.0548 -6728.1667 1421.7563 21732.588 -30338.933 297.60413 814.07568 1.0255732 0.24
485000 -5575.4172 1242.9613 -6818.3785 1402.7921 21677.417 -30338.336 298.0613 20.597793 1.0229831 0.2425
490000 -5578.303 1221.4158 -6799.7188 1430.5395 21694.761 -30336.572 292.89469 430.02647 1.0131845 0.245
495000 -5573.1773 1222.1238 -6795.3011 1502.7203 21609.264 -30338.892 293.06448 1494.9905 1.0226527 0.2475
500000 -5470.7153 1208.6593 -6679.3745 1401.9799 21819.612 -30335.747 289.83569 552.82762 1.003873 0.25
505000 -5626.3096 1246.8303 -6873.1399 1504.3826 21517.763 -30336.928 298.98909 1008.6542 1.0255205 0.2525
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1270000 -5506.6538 1247.2498 -6753.9037 1426.4163 21735.083 -30339.604 299.08968 638.29292 1.006986 0.635
1275000 -5555.7487 1260.8981 -6816.6467 1402.9042 21687.407 -30338.211 302.36252 -37.621691 1.004614 0.6375
1280000 -5523.0115 1281.4484 -6804.46 1410.3618 21683.821 -30338.245 307.29049 74.776331 1.0067829 0.64
1285000 -5495.0391 1269.3944 -6764.4336 1438.0896 21688.271 -30338.328 304.39995 589.55661 1.0114896 0.6425
1290000 -5540.9271 1240.5911 -6781.5182 1328.7135 21747.08 -30332.671 297.49292 -1009.5288 0.99417236 0.645
1295000 -5523.5629 1221.2216 -6744.7846 1386.738 21787.399 -30341.525 292.84814 152.73721 1.020105 0.6475
1300000 -5551.0533 1209.1809 -6760.2342 1283.6253 21834.417 -30338.537 289.96078 -1463.7036 0.99836441 0.65
1305000 -5482.2712 1243.9505 -6726.2216 1443.3829 21700.095 -30334.574 298.2985 937.35283 1.0133398 0.6525
1310000 -5497.8833 1275.4343 -6773.3175 1331.5717 21786.443 -30338.584 305.84829 -568.49832 1.0153372 0.655
1315000 -5553.0213 1263.5103 -6816.5316 1328.3328 21741.571 -30339.561 302.98894 -899.43861 1.0107628 0.6575
1320000 -5497.4183 1275.5116 -6772.93 1334.6287 21757.028 -30335.101 305.86685 -750.04561 1.0127122 0.66
1325000 -5509.5201 1280.9643 -6790.4845 1417.3333 21664.023 -30335.168 307.1744 -157.6594 0.99319825 0.6625
1330000 -5617.2597 1224.5019 -6841.7616 1443.6235 21625.123 -30339.1 293.63475 717.99095 1.0298596 0.665
1335000 -5592.8391 1248.1956 -6841.0347 1387.7561 21696.521 -30337.925 299.31648 -247.91846 1.0135438 0.6675
1340000 -5460.2548 1288.4813 -6748.7361 1360.0244 21811.949 -30338.096 308.97696 -153.69598 1.015044 0.67
1345000 -5489.1678 1281.692 -6770.8598 1431.0453 21663.894 -30338.844 307.3489 669.39702 1.0172647 0.6725
1350000 -5529.2523 1270.9326 -6800.1849 1363.1373 21733.208 -30339.456 304.7688 -597.14779 1.0042186 0.675
1355000 -5534.9568 1265.7444 -6800.7012 1409.764 21689.237 -30334.88 303.52466 183.99575 1.0031237 0.6775
1360000 -5570.4522 1226.0935 -6796.5457 1409.4114 21697.645 -30337.424 294.01641 486.08744 1.0257807 0.68
1365000 -5491.4382 1268.1819 -6759.6201 1338.2699 21793.974 -30334.116 304.10918 -642.86253 1.0062663 0.6825
1370000 -5490.238 1223.206 -6713.4439 1291.9792 21860.632 -30336.796 293.32398 -1031.6635 0.99972319 0.685
1375000 -5533.2447 1274.0075 -6807.2521 1352.1474 21702.877 -30337.44 305.50615 -487.37416 1.0147896 0.6875
1380000 -5473.8114 1276.8204 -6750.6318 1407.4579 21700.787 -30335.345 306.18068 249.06913 1.0069428 0.69
1385000 -5543.9666 1262.8767 -6806.8434 1420.4958 21674.581 -30335.208 302.83701 250.9923 1.0125827 0.6925
1390000 -5502.5865 1244.5168 -6747.1034 1404.518 21737.859 -30331.637 298.43431 272.2078 1.0080372 0.695
1395000 -5485.4502 1277.3217 -6762.7719 1328.4992 21816.677 -30335.548 306.3009 -482.56908 1.0234689 0.6975
1400000 -5588.9107 1238.0105 -6826.9212 1441.2329 21623.183 -30339.033 296.8741 219.31408 1.0059101 0.7
1405000 -5550.2667 1211.9058 -6762.1725 1365.9796 21743.769 -30331.304 290.61421 -173.3426 1.0210828 0.7025
1410000 -5486.1246 1271.3405 -6757.4651 1425.326 21739.7 -30337.946 304.86661 874.21456 1.0139115 0.705
1415000 -5537.3934 1269.7516 -6807.1451 1449.2446 21658.871 -30335.68 304.4856 569.30023 1.0046679 0.7075
1420000 -5560.5616 1245.2367 -6805.7983 1402.5678 21708.73 -30335.385 298.60694 -104.6055 1.0091745 0.71
1425000 -5528.1555 1294.6881 -6822.8437 1514.7057 21531.479 -30337.473 310.46536 1522.6101 1.0126646 0.7125
1430000 -5497.5001 1287.4796 -6784.9798 1392.3932 21699.849 -30339.103 308.73677 61.912759 1.00971 0.715
1435000 -5510.8749 1237.5563 -6748.4312 1358.3772 21788.933 -30340.288 296.76518 -306.88924 1.0018599 0.7175
1440000 -5499.3556 1270.3888 -6769.7443 1370.7823 21727.629 -30339.175 304.63839 -53.340447 1.0200557 0.72
1445000 -5546.7228 1232.4352 -6779.1579 1373.6312 21729.152 -30336.67 295.53714 -213.61291 1.0138642 0.7225
1450000 -5449.6319 1267.9184 -6717.5503 1369.4309 21793.674 -30334.448 304.04599 184.06979 1.0177429 0.725
1455000 -5605.5581 1205.3164 -6810.8745 1379.1631 21695.098 -30340.184 289.03407 -396.85833 1.0020238 0.7275
1460000 -5624.6928 1228.0852 -6852.778 1404.3538 21660.898 -30340.227 294.49403 -103.24316 1.0176862 0.73
1465000 -5517.9353 1237.1764 -6755.1117 1376.5763 21773.353 -30337.713 296.67409 -143.30329 1.0091248 0.7325
1470000 -5531.193 1192.152 -6723.345 1469.0677 21691.379 -30335.647 285.87727 1394.3946 1.0169307 0.735
1475000 -5469.5125 1278.1335 -6747.6459 1374.8894 21790.652 -30336.291 306.49556 -320.76133 0.99923276 0.7375
1480000 -5569.7546 1225.3414 -6795.096 1369.5149 21704.23 -30339.752 293.83607 -295.5674 1.0086 0.74
1485000 -5570.7676 1229.0249 -6799.7924 1358.7067 21754.36 -30339.644 294.71935 -446.59245 1.0146734 0.7425
1490000 -5578.5093 1213.6038 -6792.1131 1361.3024 21746.493 -30339.324 291.0214 -279.50424 1.0188708 0.745
1495000 -5574.1959 1286.4102 -6860.6061 1391.1258 21669.913 -30338.466 308.48032 -404.60846 1.0074475 0.7475
1500000 -5499.0758 1257.807 -6756.8828 1293.9978 21854.746 -30334.433 301.62128 -995.33111 1.0061023 0.75
1505000 -5555.8386 1224.7451 -6780.5837 1398.2158 21721.994 -30333.807 293.69307 -108.77374 1.0017368 0.7525
1510000 -5516.6813 1232.9495 -6749.6308 1375.2615 21790.724 -30334.453 295.66048 -254.2256 0.99292399 0.755
1515000 -5506.9453 1232.1963 -6739.1416 1398.9195 21765.1 -30337.448 295.47987 280.5709 1.0059619 0.7575
1520000 -5572.2466 1203.9157 -6776.1623 1358.6224 21732.12 -30335.917 288.69819 -423.60315 1.013085 0.76
1525000 -5479.3423 1275.6547 -6754.997 1348.5224 21788.359 -30339.133 305.90116 -332.75562 1.0119609 0.7625
1530000 -5518.4409 1217.0162 -6735.4571 1369.8978 21790.403 -30338.036 291.83967 -211.5446 0.99823021 0.765
1535000 -5517.1315 1253.9634 -6771.0948 1424.4081 21690.09 -30337.668 300.69959 341.83304 1.0041481 0.7675
1540000 -5528.0888 1233.7041 -6761.7929 1405.9083 21710.981 -30336.39 295.84144 -32.35231 0.99593709 0.77
1545000 -5539.0412 1238.631 -6777.6723 1311.2439 21794.343 -30337.582 297.0229 -1311.3664 0.9961313 0.7725
1550000 -5595.0349 1240.5672 -6835.602 1441.0277 21670.814 -30338.678 297.48719 536.63002 1.015083 0.775
1555000 -5560.1434 1270.6028 -6830.7462 1443.7953 21637.472 -30333.488 304.68972 470.00368 1.0055598 0.7775
1560000 -5496.2344 1234.9637 -6731.1981 1330.1568 21821.108 -30335.645 296.14347 -757.48104 0.99041343 0.78
1565000 -5556.0238 1248.445 -6804.4688 1397.6434 21692.421 -30338.719 299.37629 -10.691405 1.0182037 0.7825
1570000 -5552.3079 1243.8513 -6796.1592 1397.511 21703.363 -30336.571 298.27472 32.033113 1.0089905 0.785
1575000 -5468.3273 1283.6822 -6752.0094 1361.1407 21787.216 -30336.574 307.82614 -164.38813 1.0083064 0.7875
1580000 -5488.0146 1232.0833 -6720.0979 1320.826 21829.873 -30335.918 295.45277 -417.97233 1.018807 0.79
1585000 -5535.136 1231.2656 -6766.4015 1440.3397 21691.223 -30338.944 295.25667 686.24285 1.0137355 0.7925
1590000 -5507.2274 1257.8264 -6765.0537 1388.9839 21718.772 -30335.685 301.62593 -138.69824 1.003965 0.795
1595000 -5493.0812 1223.4504 -6716.5316 1396.9927 21762.807 -30334.042 293.38261 250.04963 1.0085422 0.7975
1600000 -5542.7694 1256.563 -6799.3324 1383.1567 21709.773 -30338.003 301.32298 -51.465013 1.0131684 0.8
1605000 -5453.3692 1285.3523 -6738.7215 1362.5454 21803.391 -30335.547 308.22664 -321.46323 1.0029343 0.8025
1610000 -5503.9352 1259.2527 -6763.188 1421.5945 21696.436 -30334.944 301.96798 625.60637 1.0255178 0.805
1615000 -5476.5761 1246.0171 -6722.5932 1347.6694 21806.697 -30336.05 298.79408 -91.329161 1.0116498 0.8075
1620000 -5507.707 1237.031 -6744.738 1371.7693 21775.289 -30334.991 296.63921 -213.66643 1.0063229 0.81
1625000 -5456.168 1228.6159 -6684.7839 1372.1719 21806.244 -30336.186 294.62128 293.33707 1.0094967 0.8125
1630000 -5650.3002 1225.7447 -6876.0449 1465.0474 21543.498 -30336.757 293.93277 417.30626 1.0158098 0.815
1635000 -5450.49 1275.0111 -6725.5011 1481.2268 21684.726 -30337.105 305.74683 1426.6931 1.0094353 0.8175
1640000 -5617.7996 1227.1912 -6844.9908 1412.9007 21647.959 -30339.808 294.27965 -64.670241 1.0184979 0.82
1645000 -5479.4668 1286.8935 -6766.3603 1430.311 21716.402 -30338.791 308.59622 613.1652 1.002358 0.8225
1650000 -5500.2183 1280.3487 -6780.567 1385.4426 21748.104 -30337.348 307.02677 -65.179279 1.0098634 0.825
1655000 -5560.2962 1223.2516 -6783.5478 1311.1561 21783.296 -30335.262 293.33493 -1444.809 0.98862533 0.8275
1660000 -5560.1654 1221.3779 -6781.5433 1384.641 21766.196 -30337.4 292.88562 -30.809802 1.0055892 0.83
1665000 -5459.1135 1261.4358 -6720.5493 1334.6877 21855.177 -30336.221 302.49147 -691.93836 0.98631443 0.8325
1670000 -5426.4876 1277.2456 -6703.7331 1301.4361 21883.289 -30338.807 306.28264 -769.6473 1.0029395 0.835
1675000 -5560.3658 1228.1155 -6788.4813 1421.5285 21710.575 -30339.538 294.50128 134.14929 0.99950546 0.8375
1680000 -5533.0079 1239.2308 -6772.2386 1466.9684 21661.29 -30336.838 297.16672 1000.7926 1.0093582 0.84
1685000 -5532.7803 1282.6992 -6815.4795 1387.5896 21673.135 -30336.269 307.59043 -293.90054 1.0036548 0.8425
1690000 -5533.8573 1242.0398 -6775.8971 1295.4859 21813.204 -30335.918 297.84032 -1072.3783 1.0103958 0.845
1695000 -5569.1131 1236.3099 -6805.423 1391.4947 21734.459 -30337.665 296.46629 -42.852437 1.0020314 0.8475
1700000 -5514.6926 1236.9596 -6751.6522 1297.2083 21861.079 -30337.966 296.6221 -1035.3111 1.0148487 0.85
1705000 -5481.7854 1264.9348 -6746.7202 1394.4051 21765.618 -30334.989 303.33053 68.230386 0.99805471 0.8525
1710000 -5628.7652 1218.5732 -6847.3385 1424.8975 21629.726 -30339.018 292.21306 -18.822494 1.0061359 0.855
1715000 -5535.4768 1269.0696 -6804.5464 1310.4991 21778.662 -30338.107 304.32206 -1128.3429 1.0076215 0.8575
1720000 -5612.6083 1193.1968 -6805.8051 1383.4907 21742.438 -30339.657 286.12782 -186.2314 1.0077134 0.86
1725000 -5483.1527 1278.2192 -6761.3719 1414.7937 21718.362 -30332.789 306.51613 275.89425 0.99757317 0.8625
1730000 -5507.2292 1239.3969 -6746.626 1349.4125 21760.595 -30336.33 297.20655 -160.96278 1.0175868 0.865
1735000 -5471.6725 1274.6169 -6746.2893 1353.4867 21778.13 -30334.321 305.65228 -455.73375 0.99473861 0.8675
1740000 -5457.1173 1292.0777 -6749.195 1354.1425 21798.549 -30337.698 309.83938 105.28166 1.013856 0.87
1745000 -5526.7699 1217.2299 -6743.9998 1374.1349 21775.087 -30335.943 291.89093 21.249651 1.0097813 0.8725
1750000 -5558.9441 1238.0218 -6796.966 1398.6419 21742.403 -30337.165 296.87681 258.79723 1.0189989 0.875
1755000 -5510.581 1278.8181 -6789.3991 1388.2658 21710.876 -30337.981 306.65974 475.10366 1.0315721 0.8775
1760000 -5530.9869 1295.8685 -6826.8554 1479.5118 21573.341 -30338.944 310.74841 748.89788 1.0132734 0.88
1765000 -5533.3839 1317.0507 -6850.4347 1435.6808 21644.207 -30333.746 315.8279 594.0529 1.0192713 0.8825
1770000 -5465.8084 1240.5045 -6706.3129 1292.0385 21900.378 -30339.129 297.47215 -1025.2013 1.0024888 0.885
1775000 -5599.0359 1221.6792 -6820.7151 1462.1624 21619.581 -30339.425 292.95787 626.3862 1.0091902 0.8875
1780000 -5538.0385 1264.6729 -6802.7114 1372.7663 21730.471 -30338.894 303.26773 -192.55416 1.0065058 0.89
1785000 -5428.1822 1333.9892 -6762.1715 1389.1017 21728.7 -30336.27 319.88974 104.29655 1.0139352 0.8925
1790000 -5508.9545 1287.0739 -6796.0284 1445.185 21652.743 -30336.902 308.63947 391.87637 1.0000323 0.895
1795000 -5523.6516 1235.1646 -6758.8162 1418.1244 21721.296 -30337.575 296.19166 666.61502 1.0229146 0.8975
1800000 -5572.6377 1214.1205 -6786.7582 1392.4223 21722.483 -30335.66 291.14528 -97.658277 1.0013673 0.9
1805000 -5546.2419 1219.6808 -6765.9227 1366.9631 21762.107 -30337.944 292.47866 -57.351578 1.0188349 0.9025
1810000 -5570.7715 1247.1279 -6817.8994 1386.5773 21707.994 -30338.467 299.06045 128.40982 1.018309 0.905
1815000 -5527.1768 1236.8139 -6763.9907 1370.0226 21756.947 -30337.433 296.58716 -58.429002 1.0156077 0.9075
1820000 -5392.8702 1296.598 -6689.4682 1422.7107 21835.725 -30339.535 310.92334 1096.9698 1.0098001 0.91
1825000 -5403.1407 1273.2353 -6676.3761 1398.7473 21821.771 -30338.272 305.32099 575.09164 1.009625 0.9125
1830000 -5533.275 1223.962 -6757.237 1302.4782 21879.688 -30335.303 293.50528 -794.93635 1.0164392 0.915
1835000 -5537.9594 1230.3716 -6768.331 1359.2088 21780.105 -30337.746 295.04229 -301.96771 1.012533 0.9175
1840000 -5496.5607 1259.4196 -6755.9803 1392.4138 21810.816 -30335.129 302.00799 308.79809 1.0087261 0.92
1845000 -5516.8276 1233.6195 -6750.4471 1356.0628 21770.257 -30336.985 295.82114 -563.13925 0.99534053 0.9225
1850000 -5551.2862 1216.2779 -6767.5641 1315.4137 21779.186 -30338.525 291.66263 -1234.4928 0.9977088 0.925
1855000 -5514.4008 1278.8525 -6793.2533 1477.9866 21661.793 -30338.935 306.668 1192.9778 1.0126178 0.9275
1860000 -5445.2459 1262.0113 -6707.2573 1295.8277 21920.956 -30333.967 302.62948 -1093.2105 0.98876382 0.93
1865000 -5479.9894 1263.9698 -6743.9592 1342.5201 21812.688 -30335.4 303.09913 -141.70262 1.018338 0.9325
1870000 -5526.4829 1205.3702 -6731.8531 1376.0037 21811.821 -30332.663 289.04698 186.81383 1.0172778 0.935
1875000 -5566.9793 1221.657 -6788.6363 1352.419 21753.184 -30332.134 292.95254 -421.96475 1.0091425 0.9375
1880000 -5497.1676 1282.0374 -6779.205 1398.213 21722.715 -30339.838 307.43173 37.827778 1.0039977 0.94
1885000 -5557.4404 1233.9174 -6791.3578 1449.936 21642.09 -30339.056 295.89259 883.49759 1.0130214 0.9425
1890000 -5506.733 1295.1267 -6801.8597 1297.6178 21817.614 -30338.332 310.57052 -1073.8778 1.0180788 0.945
1895000 -5533.7516 1257.448 -6791.1996 1345.2106 21764.458 -30338.571 301.53521 -526.55649 1.0121615 0.9475
1900000 -5541.0051 1258.9341 -6799.9391 1381.6398 21733.321 -30338.593 301.89155 -252.04317 1.008764 0.95
1905000 -5609.2146 1182.6597 -6791.8743 1350.4308 21757.084 -30338.743 283.60101 -97.157492 1.0309631 0.9525
1910000 -5571.9982 1254.2855 -6826.2837 1389.361 21684.388 -30336.514 300.77683 -350.37238 1.0002085 0.955
1915000 -5504.046 1277.8838 -6781.9299 1392.3191 21732.799 -30339.549 306.43569 295.58866 1.0234965 0.9575
1920000 -5500.6241 1311.1129 -6811.737 1384.3734 21674.326 -30341.238 314.40401 84.788637 1.0209565 0.96
1925000 -5529.7992 1229.6795 -6759.4787 1408.9276 21763.324 -30339.966 294.87632 215.06361 1.0061547 0.9625
1930000 -5444.6302 1282.6892 -6727.3194 1334.5948 21864.664 -30333.059 307.58803 -76.344233 1.0195039 0.965
1935000 -5506.5314 1250.2755 -6756.8069 1346.0266 21804.791 -30335.384 299.81524 -400.10311 1.009444 0.9675
1940000 -5595.6735 1257.0187 -6852.6922 1445.275 21568.516 -30337.62 301.43225 543.8544 1.0288045 0.97
1945000 -5555.7495 1224.7877 -6780.5372 1333.6985 21795.754 -30338.445 293.70329 -560.62987 1.0145559 0.9725
1950000 -5481.8697 1239.3038 -6721.1735 1436.353 21745.545 -30335.269 297.18424 1090.0854 1.024844 0.975
1955000 -5586.7772 1263.8812 -6850.6584 1479.012 21594.084 -30335.219 303.07787 1031.8973 1.018222 0.9775
1960000 -5495.753 1254.4979 -6750.2508 1386.5525 21763.46 -30336.981 300.82776 72.271681 1.0073177 0.98
1965000 -5532.6074 1226.085 -6758.6924 1373.4537 21763.717 -30335.48 294.01437 49.27447 1.0207726 0.9825
1970000 -5592.2371 1226.5746 -6818.8117 1393.679 21701.959 -30338.233 294.13177 150.06013 1.0325882 0.985
1975000 -5564.1305 1237.5805 -6801.711 1398.2423 21736.76 -30338.459 296.77099 278.42773 1.0180523 0.9875
1980000 -5482.7493 1267.38 -6750.1292 1354.4265 21816.978 -30337.136 303.91688 -264.92549 1.0116111 0.99
1985000 -5486.0145 1244.3436 -6730.358 1338.1288 21844.074 -30336.86 298.39277 76.865939 1.0287137 0.9925
1990000 -5518.5592 1251.3748 -6769.9341 1251.2427 21885.87 -30337.966 300.07886 -1536.5189 1.0130877 0.995
1995000 -5487.626 1271.8163 -6759.4423 1356.5853 21769.656 -30337.831 304.9807 -374.70018 1.0071102 0.9975
2000000 -5510.6051 1219.5403 -6730.1454 1414.2091 21757.343 -30335.348 292.44495 576.54022 1.0102751 1
Loop time of 13908.6 on 12 procs for 2000000 steps with 1800 atoms
Performance: 12.424 ns/day, 1.932 hours/ns, 143.796 timesteps/s
95.4% CPU use with 12 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7652.9 | 8199.2 | 8886.6 | 354.2 | 58.95
Bond | 25.21 | 26.012 | 27.096 | 14.0 | 0.19
Kspace | 2159 | 2762 | 3232.9 | 533.0 | 19.86
Neigh | 571.65 | 572.66 | 573.54 | 2.5 | 4.12
Comm | 806.99 | 869.79 | 940.86 | 190.9 | 6.25
Output | 0.032536 | 0.034245 | 0.041095 | 1.2 | 0.00
Modify | 959.22 | 1140.3 | 1306.8 | 448.8 | 8.20
Other | | 338.6 | | | 2.43
Nlocal: 150.000 ave 159 max 140 min
Histogram: 1 0 2 2 0 2 2 1 0 2
Nghost: 6121.33 ave 6236 max 6003 min
Histogram: 2 0 0 3 0 2 2 2 0 1
Neighs: 87038.7 ave 96826 max 77686 min
Histogram: 2 0 1 3 0 1 2 1 1 1
Total # of neighbors = 1044464
Ave neighs/atom = 580.25778
Ave special neighs/atom = 2.0000000
Neighbor list builds = 89191
Dangerous builds = 0
Total wall time: 4:02:50