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update log files for rigid, shear, snap, srd, streitz, threebody, vashsista, and voronoi examples

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Axel Kohlmeyer
2018-11-29 18:22:18 -05:00
parent 4b8c6d40e2
commit 5d2730f055
77 changed files with 7304 additions and 12018 deletions
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70
examples/rdf-adf/spce-adf.dat.ref
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@ -12,38 +12,38 @@
8 30 0 0 0 0
9 34 0 0 0 0
10 38 0 0 0 0
11 42 2.66805e-05 0.00123333 0 0
12 46 0.00168251 0.07888 0 0
13 50 0.00730338 0.41588 0 0
14 54 0.00883969 0.82378 0 0
15 58 0.00712558 1.15264 0 0
16 62 0.00681516 1.46717 0 0
17 66 0.00753965 1.81511 0 0
18 70 0.0086394 2.21377 0 0
19 74 0.00958735 2.65613 0 0
20 78 0.0102438 3.12873 5.076e-06 2e-05
21 82 0.0108097 3.62739 2.62642e-05 0.000123333
22 86 0.0112538 4.14651 0.000100091 0.000516667
23 90 0.0115997 4.68151 0.000173925 0.0012
24 94 0.0118726 5.22921 0.00025685 0.00221
25 98 0.0118616 5.77635 0.000341943 0.00355333
26 102 0.0117868 6.32011 0.000488452 0.00547333
27 106 0.0115064 6.85083 0.000753934 0.00843667
28 110 0.0111827 7.36672 0.00118587 0.0130967
29 114 0.0106304 7.85709 0.00157663 0.0192933
30 118 0.0100947 8.32278 0.00223856 0.0280933
31 122 0.009349 8.75409 0.00295997 0.0397267
32 126 0.008637 9.15256 0.00363466 0.05401
33 130 0.00785049 9.51475 0.00480604 0.0728967
34 134 0.00712391 9.8434 0.00617924 0.09718
35 138 0.00633303 10.1356 0.00801778 0.12869
36 142 0.00574158 10.4005 0.0105777 0.170257
37 146 0.00509275 10.6354 0.0138935 0.224857
38 150 0.0045349 10.8446 0.0182593 0.296613
39 154 0.00398109 11.0283 0.0234156 0.38863
40 158 0.00334665 11.1827 0.0283932 0.500213
41 162 0.00273371 11.3088 0.032517 0.627997
42 166 0.00212695 11.407 0.0330644 0.757927
43 170 0.00153822 11.4779 0.0292715 0.872957
44 174 0.000912858 11.52 0.0205789 0.953827
45 178 0.000296337 11.5337 0.00728348 0.98245
11 42 2.37636e-05 0.00109333 0 0
12 46 0.00169251 0.0789867 0 0
13 50 0.00730134 0.414993 0 0
14 54 0.00880551 0.820173 0 0
15 58 0.0071375 1.14866 0 0
16 62 0.0066689 1.45561 0 0
17 66 0.00746703 1.79925 0 0
18 70 0.00857042 2.19363 0 0
19 74 0.0093992 2.62615 0 0
20 78 0.0101772 3.09435 4.23471e-06 1.66667e-05
21 82 0.0108355 3.59288 3.04321e-05 0.000136667
22 86 0.0113606 4.11563 9.22188e-05 0.0005
23 90 0.0117079 4.65431 0.000176849 0.00119667
24 94 0.0119884 5.2059 0.000230899 0.00210667
25 98 0.012007 5.75831 0.000312922 0.00334
26 102 0.0117876 6.30063 0.000482843 0.00524333
27 106 0.011572 6.83302 0.000770416 0.00828
28 110 0.0111902 7.34792 0.00113941 0.01277
29 114 0.0106638 7.83854 0.00161896 0.01915
30 118 0.0100445 8.30067 0.00220659 0.0278433
31 122 0.0092193 8.72479 0.00273188 0.0386067
32 126 0.00860698 9.12078 0.00353887 0.05255
33 130 0.00788729 9.48369 0.00463824 0.0708233
34 134 0.0071613 9.81317 0.00589308 0.09404
35 138 0.00645327 10.1101 0.00794474 0.125337
36 142 0.00575866 10.3751 0.0103074 0.16594
37 146 0.00512532 10.6109 0.0139526 0.220907
38 150 0.0045258 10.8192 0.0181886 0.292553
39 154 0.00394488 11.0007 0.0234856 0.385067
40 158 0.00336751 11.1557 0.0285798 0.497653
41 162 0.00274518 11.282 0.0325617 0.625923
42 166 0.00211836 11.3794 0.0335082 0.757917
43 170 0.00149999 11.4485 0.0296222 0.874607
44 174 0.000895422 11.4897 0.0205701 0.955633
45 178 0.00028968 11.503 0.00741112 0.984827

176
examples/rdf-adf/spce-rdf.dat.ref
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@ -14,91 +14,91 @@
10 1.14 0 0 0 0 0 2
11 1.26 0 0 0 0 0 2
12 1.38 0 0 0 0 0 2
13 1.5 0 0 0.00146316 0.000333333 0.0485606 2.01107
14 1.62 0 0 3.77986 1.00467 0.691259 2.1948
15 1.74 0 0 0.087001 1.03133 1.5081 2.6572
16 1.86 0 0 0.261354 1.12287 1.29225 3.10993
17 1.98 0 0 0.557712 1.3442 0.791284 3.42407
18 2.1 0 0 0.890071 1.74153 0.441155 3.62107
19 2.22 0 0 1.18482 2.3326 0.280275 3.76093
20 2.34 0 0 1.33539 3.07273 0.203573 3.8738
21 2.46 0.0296137 0.00906667 1.31236 3.8766 0.199433 3.996
22 2.58 0.910251 0.3156 1.12596 4.6352 0.252635 4.16627
23 2.7 2.74616 1.3284 0.92755 5.3196 0.399944 4.46147
24 2.82 2.69277 2.41173 0.776668 5.94473 0.620912 4.9614
25 2.94 1.69749 3.154 0.715559 6.57073 0.927784 5.77333
26 3.06 1.12844 3.68853 0.734337 7.26667 1.28373 6.99033
27 3.18 0.894502 4.14613 0.785685 8.0708 1.53008 8.55687
28 3.3 0.830879 4.60387 0.853285 9.01127 1.55205 10.2681
29 3.42 0.837147 5.0992 0.940998 10.1252 1.42789 11.9589
30 3.54 0.87264 5.6524 1.02352 11.4233 1.30488 13.6145
31 3.66 0.890146 6.2556 1.10007 12.9147 1.15043 15.1747
32 3.78 0.923629 6.9232 1.14816 14.5751 1.05067 16.6945
33 3.9 0.948076 7.65267 1.1789 16.3898 0.995284 18.2271
34 4.02 1.02003 8.48653 1.14251 18.2584 0.987649 19.843
35 4.14 1.05003 9.39693 1.09918 20.1651 0.973183 21.5317
36 4.26 1.0578 10.368 1.05588 22.1043 0.968154 23.3104
37 4.38 1.08788 11.4237 1.04202 24.1275 0.95294 25.1612
38 4.5 1.0991 12.5496 1.02603 26.2302 0.948747 27.1062
39 4.62 1.08758 13.7239 1.0199 28.4333 0.952182 29.1637
40 4.74 1.08319 14.9549 1.0085 30.7265 0.958425 31.3437
41 4.86 1.06718 16.23 1.0021 33.1219 0.966773 33.6555
42 4.98 1.0236 17.5141 0.983127 35.5894 0.975683 36.1051
43 5.1 0.979245 18.8025 0.968484 38.1387 0.993353 38.7208
44 5.22 0.967438 20.136 0.960781 40.7882 1.0117 41.5116
45 5.34 0.9397 21.4915 0.95327 43.5392 1.02048 44.4575
46 5.46 0.933775 22.8996 0.957903 46.4292 1.02138 47.5401
47 5.58 0.905728 24.3261 0.96475 49.4692 1.01134 50.7279
48 5.7 0.908316 25.8189 0.985709 52.7103 1.00699 54.0401
49 5.82 0.922062 27.3988 0.992001 56.1108 0.993731 57.4477
50 5.94 0.933444 29.0648 1.00316 59.6929 0.985977 60.9695
51 6.06 0.967112 30.8613 1.00148 63.4149 0.975667 64.5968
52 6.18 0.995762 32.7851 1.00378 67.2946 0.966562 68.3339
53 6.3 1.01856 34.83 1.01103 71.3556 0.980183 72.2723
54 6.42 1.02375 36.9644 1.00763 75.5586 0.975791 76.3439
55 6.54 1.02443 39.1808 1.0048 79.9079 0.988272 80.6231
56 6.66 1.04424 41.5237 0.994556 84.3723 0.992933 85.0817
57 6.78 1.02624 43.91 0.993082 88.9922 1.00275 89.7481
58 6.9 1.05342 46.4469 0.995881 93.7905 1.0039 94.5867
59 7.02 1.04804 49.0595 1.0028 98.7917 1.0061 99.606
60 7.14 1.03565 51.7301 0.999035 103.946 1.00976 104.817
61 7.26 1.01185 54.4279 0.999229 109.276 1.01388 110.227
62 7.38 1.00714 57.2025 0.997563 114.774 1.02243 115.864
63 7.5 0.997335 60.0403 1.00429 120.491 1.01948 121.67
64 7.62 0.98964 62.9469 1.00029 126.369 1.01107 127.613
65 7.74 0.986472 65.9363 1.01014 132.493 1.0127 133.755
66 7.86 0.976805 68.9888 1.0082 138.797 1.00837 140.061
67 7.98 0.980184 72.1461 1.00972 145.304 1.00029 146.51
68 8.1 0.99097 75.4349 1.00403 151.97 0.999714 153.15
69 8.22 0.988581 78.8137 1.00883 158.869 1.00011 159.991
70 8.34 1.0046 82.3483 1.00269 165.927 0.994842 166.996
71 8.46 0.987279 85.9225 0.997968 173.155 0.990283 174.171
72 8.58 1.00046 89.648 0.999277 180.6 0.990097 181.55
73 8.7 1.00036 93.478 0.999683 188.257 0.987047 189.113
74 8.82 1.00138 97.4184 0.995158 196.091 0.991812 196.923
75 8.94 1.02075 101.545 0.999836 204.178 0.991287 204.944
76 9.06 1.00201 105.705 0.99005 212.403 0.996973 213.228
77 9.18 0.990377 109.927 0.994103 220.881 1.00126 221.77
78 9.3 1.0021 114.311 0.998366 229.619 0.997051 230.5
79 9.42 1.00911 118.841 0.996714 238.57 1.00147 239.496
80 9.54 1.00129 123.45 0.997009 247.752 1.00442 248.751
81 9.66 0.994425 128.144 0.999099 257.187 1.0036 258.231
82 9.78 0.99875 132.976 1.00089 266.876 1.00798 267.991
83 9.9 1.00475 137.958 1.00485 276.842 1.00223 277.935
84 10.02 1.00821 143.078 1.00531 287.057 1.00199 288.119
85 10.14 1.00146 148.286 1.00396 297.503 1.00607 298.591
86 10.26 0.987716 153.546 1.00115 308.168 1.00195 309.269
87 10.38 0.996668 158.978 0.999956 319.072 0.999207 320.167
88 10.5 1.00737 164.595 1.00266 330.259 0.999525 331.323
89 10.62 1.00322 170.319 1.00368 341.714 0.991347 342.642
90 10.74 1.00197 176.165 1.00151 353.405 1.00118 354.333
91 10.86 1.01265 182.206 0.997669 365.313 1.00021 366.275
92 10.98 1.00566 188.339 1.00218 377.54 0.998434 378.46
93 11.1 1.00615 194.61 0.998681 389.992 1.00219 390.96
94 11.22 0.989815 200.913 0.994781 402.666 0.996803 403.664
95 11.34 0.995666 207.389 0.998115 415.655 0.99786 416.654
96 11.46 0.990077 213.966 0.999458 428.938 1.00053 429.956
97 11.58 0.992053 220.695 0.997809 442.479 0.994388 443.455
98 11.7 1.00038 227.622 0.999064 456.319 1.00445 457.374
99 11.82 0.99774 234.673 1.00106 470.473 0.998027 471.49
100 11.94 1.00539 241.923 0.99896 484.885 1.00035 485.927
13 1.5 0 0 0.00175579 0.0004 0.0526561 2.012
14 1.62 0 0 3.78111 1.00507 0.697028 2.19727
15 1.74 0 0 0.0891761 1.0324 1.47939 2.65087
16 1.86 0 0 0.258879 1.12307 1.31357 3.11107
17 1.98 0 0 0.547465 1.34033 0.778689 3.4202
18 2.1 0 0 0.913219 1.748 0.445036 3.61893
19 2.22 0 0 1.17666 2.335 0.280275 3.7588
20 2.34 0 0 1.32397 3.0688 0.200928 3.8702
21 2.46 0.0344041 0.0105333 1.298 3.86387 0.19965 3.99253
22 2.58 0.933215 0.3248 1.14238 4.63353 0.260351 4.168
23 2.7 2.69772 1.31973 0.918695 5.3114 0.409066 4.46993
24 2.82 2.69973 2.40587 0.788843 5.94633 0.622485 4.97113
25 2.94 1.68742 3.14373 0.716931 6.57353 0.921309 5.7774
26 3.06 1.17854 3.702 0.725122 7.26073 1.28872 6.99913
27 3.18 0.877821 4.15107 0.783927 8.06307 1.52077 8.55613
28 3.3 0.823134 4.60453 0.856914 9.00753 1.55623 10.2719
29 3.42 0.848865 5.1068 0.944321 10.1254 1.42361 11.9577
30 3.54 0.859179 5.65147 1.02168 11.4212 1.28943 13.5937
31 3.66 0.902739 6.2632 1.1038 12.9177 1.14738 15.1497
32 3.78 0.926027 6.93253 1.1595 14.5944 1.0656 16.6912
33 3.9 0.958993 7.6704 1.17188 16.3983 0.99537 18.2239
34 4.02 0.998828 8.48693 1.14666 18.2737 0.993965 19.8501
35 4.14 1.04388 9.392 1.10034 20.1824 0.968649 21.5309
36 4.26 1.06085 10.3659 1.0577 22.125 0.960389 23.2954
37 4.38 1.07881 11.4128 1.03302 24.1307 0.96849 25.1764
38 4.5 1.08582 12.5251 1.01926 26.2195 0.952324 27.1287
39 4.62 1.10128 13.7141 1.01049 28.4023 0.950238 29.1821
40 4.74 1.08014 14.9417 1.00533 30.6883 0.95441 31.3529
41 4.86 1.06986 16.22 1.00062 33.0801 0.95827 33.6443
42 4.98 1.03848 17.5228 0.984535 35.5512 0.980463 36.106
43 5.1 0.978536 18.8103 0.979628 38.1299 0.98282 38.6939
44 5.22 0.971985 20.15 0.961821 40.7822 1.01254 41.4871
45 5.34 0.94275 21.5099 0.957683 43.5459 1.02253 44.4389
46 5.46 0.91839 22.8948 0.956334 46.4312 1.01667 47.5073
47 5.58 0.913178 24.3331 0.97006 49.4879 1.02157 50.7274
48 5.7 0.917321 25.8407 0.98508 52.7269 1.00299 54.0264
49 5.82 0.906654 27.3941 0.985116 56.1039 0.993109 57.4319
50 5.94 0.926646 29.048 1.00072 59.6772 0.984428 60.9482
51 6.06 0.976372 30.8617 1.00731 63.4209 0.983091 64.6031
52 6.18 0.988791 32.772 1.00833 67.3182 0.970493 68.3554
53 6.3 1.01384 34.8075 1.0079 71.3666 0.975255 72.274
54 6.42 1.02791 36.9505 1.00939 75.5769 0.983508 76.3777
55 6.54 1.03645 39.1929 1.00148 79.9119 0.990828 80.668
56 6.66 1.04864 41.5457 0.998046 84.3919 0.993913 85.131
57 6.78 1.03771 43.9587 0.997997 89.0347 0.998581 89.778
58 6.9 1.04218 46.4685 0.993391 93.821 1.00659 94.6295
59 7.02 1.05285 49.0931 1.00509 98.8336 1.01027 99.6697
60 7.14 1.02748 51.7427 0.998338 103.984 1.01201 104.893
61 7.26 1.0231 54.4704 0.998866 109.312 1.0124 110.295
62 7.38 1.01372 57.2632 1.00397 114.846 1.0199 115.918
63 7.5 0.988947 60.0771 1.00531 120.569 1.02265 121.741
64 7.62 0.980062 62.9556 1.00466 126.472 1.01237 127.692
65 7.74 0.989464 65.954 1.00649 132.574 1.00737 133.802
66 7.86 0.989093 69.0449 1.00774 138.875 1.00819 140.107
67 7.98 0.98097 72.2048 1.00692 145.364 0.999231 146.549
68 8.1 0.977431 75.4487 1.00046 152.007 1.00085 153.196
69 8.22 0.985577 78.8172 1.00522 158.88 0.995709 160.007
70 8.34 0.992739 82.31 1.00494 165.954 0.989474 166.974
71 8.46 0.991994 85.9013 0.997194 173.177 0.993918 174.176
72 8.58 1.00368 89.6388 0.998087 180.612 0.989104 181.547
73 8.7 1.0116 93.5119 0.998012 188.257 0.990205 189.134
74 8.82 1.00751 97.4764 0.991686 196.064 0.989992 196.931
75 8.94 1.00977 101.559 1.00219 204.17 0.994295 204.976
76 9.06 0.999123 105.707 0.994424 212.431 0.997422 213.264
77 9.18 0.998916 109.965 0.994158 220.909 0.999422 221.79
78 9.3 0.994577 114.316 0.996797 229.634 1.00194 230.563
79 9.42 1.00825 118.842 0.999476 238.609 0.999165 239.538
80 9.54 0.998167 123.437 1.0022 247.84 1.00643 248.811
81 9.66 0.997363 128.145 0.999346 257.277 1.00494 258.304
82 9.78 1.0017 132.991 0.998169 266.939 1.00407 268.026
83 9.9 1.00266 137.962 0.999727 276.855 1.00037 277.952
84 10.02 0.997976 143.03 1.00404 287.057 1.00406 288.157
85 10.14 0.999388 148.228 1.00641 297.529 1.00094 298.576
86 10.26 0.999911 153.552 1.00311 308.215 0.999732 309.229
87 10.38 1.00403 159.024 0.997204 319.088 0.999567 320.132
88 10.5 1.00586 164.634 1.00433 330.294 0.997524 331.265
89 10.62 1.00479 170.366 1.00278 341.739 0.999381 342.676
90 10.74 1.0057 176.234 1.00313 353.449 0.999143 354.343
91 10.86 0.99951 182.197 1.00108 365.397 1.00255 366.313
92 10.98 1.004 188.319 1.00128 377.613 0.998276 378.496
93 11.1 1.0075 194.599 0.996323 390.036 1.00332 391.011
94 11.22 0.998232 200.955 0.997973 402.75 1.00385 403.804
95 11.34 0.99788 207.446 0.996466 415.718 1.00156 416.842
96 11.46 0.994593 214.053 0.999307 428.999 0.999586 430.132
97 11.58 0.998619 220.827 0.999303 442.56 0.998194 443.682
98 11.7 0.993817 227.708 0.99877 456.397 0.9981 457.514
99 11.82 1.00212 234.79 1.00325 470.581 0.994609 471.581
100 11.94 0.999696 241.999 0.999589 485.003 0.998572 485.993

338
examples/rigid/log.20Apr18.rigid.poems.g++.1
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@ -1,338 +0,0 @@
LAMMPS (20 Apr 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 1 by 1 MPI processor grid
reading atoms ...
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
#group clump1 id <> 1 9
#group clump2 id <> 10 18
#group clump3 id <> 19 27
#group clump4 id <> 28 36
#group clump5 id <> 37 45
#group clump6 id <> 46 54
#group clump7 id <> 55 63
#group clump8 id <> 64 72
#group clump9 id <> 73 81
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 9 18
10 atoms in group clump2
group clump3 id <> 18 27
10 atoms in group clump3
group clump4 id <> 27 36
10 atoms in group clump4
group clump5 id <> 36 45
10 atoms in group clump5
group clump6 id <> 45 54
10 atoms in group clump6
group clump7 id <> 54 63
10 atoms in group clump7
group clump8 id <> 63 72
10 atoms in group clump8
group clump9 id <> 72 81
10 atoms in group clump9
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
1 clusters, 9 bodies, 8 joints, 81 atoms
# 2 chains of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 37 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
#dump 1 all atom 50 dump.rigid.poems
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
timestep 0.0001
thermo 50
run 10000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 18 18 18
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.292 | 3.292 | 3.292 Mbytes
Step Temp E_pair E_mol TotEng Press
0 217.7783 3430.3907 0 3466.6871 -2.7403788
50 13679.637 1404.2468 0 3684.1863 12.446066
100 16777.225 888.87665 0 3685.0808 -31.828677
150 19595.365 418.45042 0 3684.3446 40.709078
200 18524.188 596.47273 0 3683.8375 -0.8159371
250 21015.789 180.96521 0 3683.5967 -10.042469
300 20785.513 219.25314 0 3683.5053 2.6452719
350 21072.46 171.2554 0 3683.3321 7.0609024
400 19956.414 356.36381 0 3682.4328 19.320259
450 20724.42 227.73284 0 3681.8028 8.1259249
500 20152.578 322.71466 0 3681.4777 5.4929878
550 20017.022 345.29701 0 3681.4673 5.4661666
600 17897.743 698.72196 0 3681.6791 3.2854742
650 17297.758 796.60256 0 3679.5623 15.191113
700 18581.934 584.29715 0 3681.2861 5.1588289
750 21774.158 52.821062 0 3681.8474 -10.775664
800 21604.055 81.188546 0 3681.8644 -3.2045743
850 17821.483 711.53827 0 3681.7854 7.4384277
900 21033.292 175.98127 0 3681.5299 -16.345167
950 20968.166 186.59847 0 3681.2929 -2.330456
1000 20490.66 266.19375 0 3681.3037 11.787983
1050 20222.396 310.94072 0 3681.34 -8.3459539
1100 21321.687 127.61533 0 3681.2299 -1.2184717
1150 20849.582 206.01695 0 3680.9472 -0.86699146
1200 21815.003 45.317414 0 3681.1512 1.5988314
1250 18655.437 572.41453 0 3681.654 10.064078
1300 20780.781 217.36506 0 3680.8286 6.0538615
1350 20558.971 254.36482 0 3680.8601 -3.6773954
1400 21485.029 99.812918 0 3680.6511 -16.185473
1450 21771.107 52.159607 0 3680.6775 -2.4756675
1500 21520.948 93.503927 0 3680.3286 2.1023577
1550 21351.418 121.68138 0 3680.2511 5.515995
1600 20778.805 216.92177 0 3680.0559 15.089187
1650 21477.638 100.21836 0 3679.8247 -1.1045739
1700 18501.339 596.47922 0 3680.0357 -15.679682
1750 18563.642 587.3479 0 3681.2882 33.532211
1800 19110.186 494.82336 0 3679.8543 18.024046
1850 21364.191 119.23543 0 3679.9339 2.5291075
1900 20146.627 322.14849 0 3679.9197 5.7313175
1950 20692.671 231.25345 0 3680.0319 4.297772
2000 20943.905 189.11218 0 3679.7629 -22.64509
2050 19668.055 401.83025 0 3679.8394 3.6251438
2100 20280.434 299.76289 0 3679.8353 7.4807805
2150 19181.835 483.52621 0 3680.4987 22.62081
2200 21300.18 130.7021 0 3680.7322 4.710193
2250 20486.914 266.64414 0 3681.1299 -8.6458025
2300 18653.082 572.25481 0 3681.1017 -5.2636982
2350 21513.563 95.608298 0 3681.2021 -9.3624751
2400 21466.205 103.57569 0 3681.2765 -29.559707
2450 20100.204 332.25468 0 3682.2886 35.739592
2500 20764.513 221.64794 0 3682.4001 -12.46688
2550 20436.771 276.13128 0 3682.2598 -22.419404
2600 21466.252 104.57185 0 3682.2806 -10.080362
2650 20817.269 212.81674 0 3682.3615 5.1374497
2700 18565.157 588.46125 0 3682.6541 22.283866
2750 20780.743 218.76366 0 3682.2208 -8.0046411
2800 21032.22 176.82368 0 3682.1936 -7.078895
2850 16817.729 879.49153 0 3682.4464 33.140849
2900 19309.511 463.89319 0 3682.145 7.9225025
2950 20544.978 257.86831 0 3682.0314 2.0523059
3000 20616.438 246.0975 0 3682.1706 -0.2824889
3050 18648.596 574.37266 0 3682.4721 -5.8677065
3100 19147.135 490.76826 0 3681.9574 -1.9922835
3150 18568.022 587.36965 0 3682.0399 14.694505
3200 19720.841 395.38315 0 3682.1899 5.9162402
3250 19008.557 514.50687 0 3682.5998 -3.4702895
3300 21708.937 64.231264 0 3682.3874 -5.4808611
3350 20548.477 257.62974 0 3682.3759 9.7818301
3400 20508.84 264.0153 0 3682.1553 -12.578182
3450 18736.579 559.11222 0 3681.8754 21.920437
3500 21444.82 107.82706 0 3681.9638 0.093050651
3550 20439.241 275.31015 0 3681.8503 -3.0785302
3600 21547.1 90.778361 0 3681.9617 -5.9189729
3650 15623.305 1079.996 0 3683.8802 36.064752
3700 19912.452 363.09483 0 3681.8368 5.4802367
3750 21289.7 133.2258 0 3681.5091 -10.884642
3800 20214.875 312.09245 0 3681.2382 8.6419893
3850 19853.031 372.13835 0 3680.9769 2.6229234
3900 17863.409 703.8716 0 3681.1064 -1.4250404
3950 19926.351 359.87227 0 3680.9307 -14.60997
4000 17595.665 747.85423 0 3680.4651 24.228859
4050 18408.194 611.80934 0 3679.8416 4.4236034
4100 17506.503 762.1286 0 3679.8792 5.0526379
4150 18479.134 600.76034 0 3680.6159 -6.6523095
4200 18475.322 601.95797 0 3681.1783 1.3292995
4250 18301.378 630.34119 0 3680.5709 2.5387332
4300 19384.541 449.98455 0 3680.7414 5.8750989
4350 18717.888 561.31715 0 3680.9651 3.7948584
4400 18893.773 532.20993 0 3681.172 10.963539
4450 20269.613 302.15984 0 3680.4286 -10.145642
4500 19151.762 489.32407 0 3681.2845 21.695364
4550 19914.708 361.54065 0 3680.6587 -4.2298372
4600 21153.44 154.99598 0 3680.5693 2.3172078
4650 21021.611 176.81454 0 3680.4164 1.9128023
4700 21707.966 62.767734 0 3680.762 -5.2080189
4750 16517.674 927.53839 0 3680.484 17.329608
4800 21654.604 71.574174 0 3680.6749 -6.0650166
4850 18135.978 657.28622 0 3679.9493 5.4803307
4900 20389.048 282.49215 0 3680.6668 -2.8570431
4950 17159.074 820.81472 0 3680.6604 31.273877
5000 20788.159 215.88415 0 3680.5773 4.6345196
5050 21366.767 119.68693 0 3680.8148 -9.9482889
5100 20668.21 236.17655 0 3680.8782 3.8118334
5150 20468.573 269.83696 0 3681.2657 -26.625943
5200 19493.142 432.49135 0 3681.3483 -7.6677112
5250 19626.594 410.09767 0 3681.1967 7.3622341
5300 20771.914 219.12484 0 3681.1105 -7.0871793
5350 21152.459 155.26401 0 3680.6738 5.9030557
5400 21376.189 117.91075 0 3680.6088 -1.2004513
5450 21455.06 105.15166 0 3680.995 -9.1675471
5500 21227.896 143.35739 0 3681.3401 -6.646305
5550 21149.831 156.61404 0 3681.5858 -12.953136
5600 21364.198 120.94695 0 3681.6466 1.0372254
5650 20219.777 311.34588 0 3681.3088 6.5026316
5700 21163.024 154.3001 0 3681.4708 -0.47587262
5750 19583.077 418.40745 0 3682.2535 24.609517
5800 18801.324 548.79742 0 3682.3515 -12.082631
5850 20875.4 203.07604 0 3682.3093 -8.1191161
5900 20737.053 226.2734 0 3682.4489 -7.6845943
5950 21260.028 139.21888 0 3682.5568 -2.2977046
6000 19823.84 378.71803 0 3682.6914 -1.1163373
6050 20487.214 268.03474 0 3682.5704 4.313979
6100 17853.211 707.10918 0 3682.6443 16.762322
6150 21322.705 129.06 0 3682.8441 2.7500936
6200 21609.008 81.580972 0 3683.0823 0.37062555
6250 20364.115 289.30707 0 3683.3262 13.176034
6300 20201.9 316.16558 0 3683.149 -1.6318339
6350 21151.879 157.75018 0 3683.0634 -23.337621
6400 21453.129 107.45563 0 3682.9772 -0.60776225
6450 21105.382 165.1926 0 3682.7562 4.244932
6500 20746.748 224.6945 0 3682.4859 0.2929158
6550 20913.725 197.29847 0 3682.9194 -15.792862
6600 17956.374 690.52623 0 3683.2552 15.445255
6650 20270.609 303.60078 0 3682.0357 -0.26503277
6700 21442.931 109.08904 0 3682.9109 -2.8409166
6750 20907.994 198.30695 0 3682.9726 0.91664072
6800 20431.208 277.98326 0 3683.1845 -1.8537161
6850 20312.052 297.88656 0 3683.2285 3.1028547
6900 19458.401 439.97157 0 3683.0385 -4.1856293
6950 20507.759 264.99217 0 3682.952 -1.4597973
7000 20782.356 219.47456 0 3683.2006 -7.1967021
7050 20560.324 256.07109 0 3682.7917 -10.720013
7100 21652.145 74.086415 0 3682.7772 -0.61455054
7150 20134.823 326.40272 0 3682.2065 11.689827
7200 20778.071 219.16459 0 3682.1765 -1.796567
7250 20153.065 323.13721 0 3681.9814 -0.1215538
7300 19524.938 427.99711 0 3682.1534 -3.1139903
7350 20554.595 256.63855 0 3682.4044 10.023083
7400 18778.53 552.29852 0 3682.0534 -1.7145222
7450 18972.509 520.15393 0 3682.2388 1.4489874
7500 17680.668 736.20139 0 3682.9794 15.096954
7550 19070.785 504.65403 0 3683.1182 2.2707533
7600 20805.541 214.54957 0 3682.1398 -3.4306308
7650 18473.262 604.25322 0 3683.1301 2.2083367
7700 19294.016 466.99211 0 3682.6615 2.2666382
7750 20995.664 183.47108 0 3682.7484 -13.935938
7800 21042.433 175.06619 0 3682.1384 0.49855811
7850 19343.054 459.21955 0 3683.0618 7.9049312
7900 18382.898 619.01969 0 3682.8361 1.7996366
7950 16092.435 1000.6563 0 3682.7287 29.993154
8000 17551.635 757.47719 0 3682.7498 8.1753011
8050 20309.875 298.25877 0 3683.2379 -1.9545317
8100 21746.174 59.002125 0 3683.3645 -2.6980678
8150 21478.427 103.44202 0 3683.1799 -10.930392
8200 20986.729 185.46995 0 3683.2581 -14.298403
8250 20744.064 225.47546 0 3682.8194 -6.4982356
8300 19887.982 368.35069 0 3683.0143 1.5899179
8350 21871.414 37.899202 0 3683.1348 -2.0554107
8400 20002.858 348.98887 0 3682.7985 8.2963084
8450 21553.861 90.985193 0 3683.2953 2.8575186
8500 21605.143 82.347635 0 3683.2048 -4.711565
8550 20151.76 324.4703 0 3683.097 -8.5109459
8600 20564.158 255.77814 0 3683.1378 -1.3815408
8650 19316.602 463.61706 0 3683.0507 -2.6895635
8700 18157.859 656.69518 0 3683.0051 19.428927
8750 18752.43 557.67555 0 3683.0805 1.9765973
8800 20903.812 199.07408 0 3683.0428 1.9011523
8850 20132.963 327.56826 0 3683.0621 3.0389961
8900 21667.171 71.80023 0 3682.9954 -2.0042246
8950 20346.973 292.00907 0 3683.1712 7.5582361
9000 17889.448 695.59406 0 3677.1688 7.5315391
9050 19446.144 441.90609 0 3682.9302 5.9819228
9100 20384.34 285.05862 0 3682.4486 9.8610378
9150 20023.515 344.98587 0 3682.2384 -0.40175043
9200 17786.795 718.76166 0 3683.2275 10.984317
9250 20843.023 208.42263 0 3682.2597 -7.4709344
9300 21670.622 70.503925 0 3682.2742 -6.2303366
9350 20642.313 241.21277 0 3681.5983 4.7423898
9400 19228.566 476.44753 0 3681.2085 10.836639
9450 21215.705 146.40003 0 3682.3509 -9.091421
9500 21543.685 91.725901 0 3682.3401 -1.0608492
9550 20143.22 324.98532 0 3682.1887 -5.995164
9600 21234.294 142.96512 0 3682.0142 0.004838125
9650 21025.207 177.8801 0 3682.0813 -5.4857701
9700 20638.235 242.46577 0 3682.1716 -1.6014085
9750 18374.191 620.54322 0 3682.9084 13.864712
9800 19730.262 393.89083 0 3682.2679 5.7601754
9850 21547.855 91.283379 0 3682.5926 2.1989329
9900 20959.935 189.28821 0 3682.6108 2.1174676
9950 21191.026 150.79441 0 3682.6321 8.3829825
10000 20776.574 220.03769 0 3682.8 -1.8404787
Loop time of 3.0852 on 1 procs for 10000 steps with 81 atoms
Performance: 28004.636 tau/day, 3241.277 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.17336 | 0.17336 | 0.17336 | 0.0 | 5.62
Neigh | 0.1094 | 0.1094 | 0.1094 | 0.0 | 3.55
Comm | 0.010163 | 0.010163 | 0.010163 | 0.0 | 0.33
Output | 0.0030687 | 0.0030687 | 0.0030687 | 0.0 | 0.10
Modify | 2.7782 | 2.7782 | 2.7782 | 0.0 | 90.05
Other | | 0.01105 | | | 0.36
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 82 ave 82 max 82 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 887 ave 887 max 887 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 887
Ave neighs/atom = 10.9506
Neighbor list builds = 992
Dangerous builds = 939
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

338
examples/rigid/log.20Apr18.rigid.poems.g++.4
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@ -1,338 +0,0 @@
LAMMPS (20 Apr 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 2 by 2 MPI processor grid
reading atoms ...
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
#group clump1 id <> 1 9
#group clump2 id <> 10 18
#group clump3 id <> 19 27
#group clump4 id <> 28 36
#group clump5 id <> 37 45
#group clump6 id <> 46 54
#group clump7 id <> 55 63
#group clump8 id <> 64 72
#group clump9 id <> 73 81
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 9 18
10 atoms in group clump2
group clump3 id <> 18 27
10 atoms in group clump3
group clump4 id <> 27 36
10 atoms in group clump4
group clump5 id <> 36 45
10 atoms in group clump5
group clump6 id <> 45 54
10 atoms in group clump6
group clump7 id <> 54 63
10 atoms in group clump7
group clump8 id <> 63 72
10 atoms in group clump8
group clump9 id <> 72 81
10 atoms in group clump9
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
1 clusters, 9 bodies, 8 joints, 81 atoms
# 2 chains of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 37 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
#dump 1 all atom 50 dump.rigid.poems
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
timestep 0.0001
thermo 50
run 10000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 18 18 18
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.263 | 3.357 | 3.638 Mbytes
Step Temp E_pair E_mol TotEng Press
0 217.7783 3430.3907 0 3466.6871 -2.7403788
50 13679.637 1404.2468 0 3684.1863 12.446066
100 16777.225 888.87665 0 3685.0808 -31.828677
150 19595.365 418.45042 0 3684.3446 40.709078
200 18524.188 596.47273 0 3683.8375 -0.8159371
250 21015.789 180.96521 0 3683.5967 -10.042469
300 20785.513 219.25314 0 3683.5053 2.6452719
350 21072.46 171.2554 0 3683.3321 7.0609024
400 19956.414 356.36381 0 3682.4328 19.320259
450 20724.42 227.73284 0 3681.8028 8.1259249
500 20152.578 322.71466 0 3681.4777 5.4929878
550 20017.022 345.29701 0 3681.4673 5.4661666
600 17897.743 698.72196 0 3681.6791 3.2854742
650 17297.758 796.60256 0 3679.5623 15.191113
700 18581.934 584.29715 0 3681.2861 5.1588289
750 21774.158 52.821062 0 3681.8474 -10.775664
800 21604.055 81.188546 0 3681.8644 -3.2045743
850 17821.483 711.53827 0 3681.7854 7.4384277
900 21033.292 175.98127 0 3681.5299 -16.345167
950 20968.166 186.59847 0 3681.2929 -2.330456
1000 20490.66 266.19375 0 3681.3037 11.787983
1050 20222.396 310.94072 0 3681.34 -8.3459539
1100 21321.687 127.61533 0 3681.2299 -1.2184717
1150 20849.582 206.01695 0 3680.9472 -0.86699147
1200 21815.003 45.317414 0 3681.1512 1.5988314
1250 18655.437 572.41453 0 3681.654 10.064078
1300 20780.781 217.36506 0 3680.8286 6.0538614
1350 20558.971 254.36483 0 3680.8601 -3.6773951
1400 21485.029 99.812917 0 3680.6511 -16.185473
1450 21771.107 52.15961 0 3680.6775 -2.4756673
1500 21520.948 93.503926 0 3680.3286 2.1023576
1550 21351.418 121.68137 0 3680.2511 5.5159947
1600 20778.805 216.92177 0 3680.0559 15.089188
1650 21477.638 100.21836 0 3679.8247 -1.1045741
1700 18501.339 596.4792 0 3680.0357 -15.679682
1750 18563.642 587.34785 0 3681.2882 33.53221
1800 19110.185 494.82342 0 3679.8543 18.024046
1850 21364.191 119.23548 0 3679.9339 2.5291079
1900 20146.626 322.14873 0 3679.9197 5.7313282
1950 20692.672 231.2533 0 3680.0319 4.2977759
2000 20943.904 189.11231 0 3679.7629 -22.645089
2050 19668.052 401.83077 0 3679.8394 3.6251598
2100 20280.434 299.76292 0 3679.8353 7.4807838
2150 19181.841 483.52513 0 3680.4987 22.620829
2200 21300.185 130.70136 0 3680.7321 4.7101928
2250 20486.897 266.64698 0 3681.1299 -8.6459184
2300 18653.018 572.26538 0 3681.1017 -5.2635489
2350 21513.576 95.606125 0 3681.202 -9.3627078
2400 21466.185 103.579 0 3681.2764 -29.55912
2450 20100.274 332.24291 0 3682.2886 35.736349
2500 20764.562 221.63964 0 3682.4 -12.465656
2550 20437.187 276.06174 0 3682.2596 -22.421308
2600 21466.269 104.56898 0 3682.2805 -10.080867
2650 20819.865 212.38395 0 3682.3615 5.1305357
2700 18565.57 588.39438 0 3682.656 22.28768
2750 20789.153 217.36229 0 3682.2211 -8.051962
2800 21045.639 174.58656 0 3682.193 -7.0803377
2850 16845.227 874.90505 0 3682.4429 32.992098
2900 19319.232 462.27119 0 3682.1432 7.9276373
2950 20558.495 255.61185 0 3682.0277 1.9151653
3000 20615.868 246.18886 0 3682.1668 -0.016805532
3050 18695.136 566.5914 0 3682.4474 -7.3528355
3100 19381.554 451.57712 0 3681.8361 -2.0887636
3150 19080.633 502.00742 0 3682.1129 5.2518182
3200 20969.083 187.13559 0 3681.9828 12.156446
3250 20474.81 269.6876 0 3682.156 1.4067779
3300 18836.313 542.79266 0 3682.1781 -9.1497216
3350 21397.694 116.27473 0 3682.557 -6.4412585
3400 20886.812 201.52507 0 3682.6604 6.3038335
3450 21604.639 81.93055 0 3682.7038 2.3769444
3500 20847.621 207.85705 0 3682.4605 -2.758021
3550 20627.979 244.69999 0 3682.6964 -0.33497747
3600 19265.519 471.27582 0 3682.1956 2.3506222
3650 20351.848 290.65727 0 3682.6319 3.5445062
3700 18507.473 597.72931 0 3682.3082 -21.283074
3750 20344.017 291.60622 0 3682.2757 6.5366987
3800 20672.372 237.18966 0 3682.585 6.7310703
3850 21366.943 122.07461 0 3683.2318 -3.5870721
3900 20890.294 201.69901 0 3683.4147 -9.5644117
3950 20684.181 235.91733 0 3683.2809 -4.8913079
4000 21499.086 100.67563 0 3683.8566 1.1969651
4050 18549.152 590.04529 0 3681.5707 -9.1914883
4100 18436.457 604.2601 0 3677.003 3.6486137
4150 19332.655 462.03124 0 3684.1404 -11.280758
4200 21199.837 150.66602 0 3683.9722 0.14505208
4250 19088.228 501.77395 0 3683.1453 1.6869973
4300 16617.942 913.86736 0 3683.5244 9.1792322
4350 19765.761 388.52744 0 3682.821 -4.1982973
4400 20181.964 320.06096 0 3683.7216 5.3685715
4450 20132.04 328.29106 0 3683.631 6.3340995
4500 21026.359 179.13858 0 3683.5317 -15.365253
4550 19273.765 471.36221 0 3683.6564 -0.71397595
4600 20064.71 339.29348 0 3683.4117 -4.8121056
4650 19821.01 380.27685 0 3683.7784 11.857115
4700 18724.367 563.42963 0 3684.1575 13.250333
4750 20467.467 273.2046 0 3684.449 -1.8076823
4800 19630.315 412.48507 0 3684.2042 -9.0412254
4850 19483.424 437.0206 0 3684.258 11.22465
4900 18504.179 600.28485 0 3684.3146 -5.2345686
4950 21436.13 111.62139 0 3684.3098 -5.8197915
5000 18022.817 680.57727 0 3684.38 19.238942
5050 20750.212 226.15635 0 3684.525 -0.73974419
5100 20569.533 255.21358 0 3683.4691 -18.332775
5150 21447.046 109.3048 0 3683.8124 -2.5745966
5200 18985.753 519.77191 0 3684.0641 9.7821968
5250 21334.568 128.16597 0 3683.9273 -0.61310451
5300 18836.476 544.54018 0 3683.9528 -17.979429
5350 18574.391 587.20088 0 3682.9327 40.990206
5400 21003.047 183.40176 0 3683.9096 6.1115776
5450 20693.875 234.62783 0 3683.607 5.4472209
5500 17673.479 738.99306 0 3684.5729 -28.621738
5550 19265.837 472.34663 0 3683.3195 -6.609151
5600 20800.947 217.12409 0 3683.9486 2.6477049
5650 21746.371 59.453265 0 3683.8485 1.5272163
5700 20448.97 275.57425 0 3683.736 -7.9864104
5750 19776.152 387.64417 0 3683.6695 -16.604848
5800 15779.293 1055.4995 0 3685.3817 20.365883
5850 21008.009 182.52093 0 3683.8557 -6.6727217
5900 21566.123 89.588216 0 3683.9421 -7.8944316
5950 21591.695 85.284975 0 3683.9009 -2.4895203
6000 17737.17 726.79112 0 3682.9861 1.5643841
6050 16648.524 907.73295 0 3682.487 3.0853478
6100 19917.439 363.6324 0 3683.2056 4.358303
6150 21767.004 56.152017 0 3683.986 -8.8722559
6200 17654.098 742.15421 0 3684.5039 9.7673482
6250 20125.754 329.65218 0 3683.9445 5.5050658
6300 20160.047 323.44453 0 3683.4524 4.852504
6350 20509.459 264.29515 0 3682.5383 2.5335834
6400 17199.686 817.09171 0 3683.7061 8.3428304
6450 18748.366 558.82243 0 3683.5501 0.23782614
6500 19133.519 494.28383 0 3683.2037 8.1586096
6550 20311.228 297.30741 0 3682.5122 -1.7015056
6600 18879.49 536.62652 0 3683.2082 5.0874769
6650 18189.35 651.42447 0 3682.9828 -15.223564
6700 19925.861 361.90598 0 3682.8828 0.26811015
6750 19420.312 445.30915 0 3682.0278 5.5725626
6800 19925.024 361.87412 0 3682.7114 -3.9763013
6850 16196.938 985.7242 0 3685.2138 2.8265047
6900 19779.752 386.51634 0 3683.1416 16.798629
6950 21043.144 176.83133 0 3684.0221 -4.193188
7000 18555.362 589.47043 0 3682.0307 14.516315
7050 21225.883 147.54974 0 3685.1969 -13.466586
7100 21234.667 145.92615 0 3685.0373 -5.1951121
7150 21483.472 104.62556 0 3685.2042 -5.6904048
7200 21014.278 182.97687 0 3685.3566 1.044649
7250 18588.789 587.96259 0 3686.094 22.707132
7300 20202.932 318.14401 0 3685.2994 -10.795766
7350 18304.22 634.7344 0 3685.4377 -1.6801482
7400 20967.579 190.67822 0 3685.2747 -0.94800692
7450 20991.588 186.07163 0 3684.6696 -1.411476
7500 19056.583 507.18197 0 3683.2791 3.2026014
7550 18542.455 594.92944 0 3685.3386 -27.908724
7600 19895.73 367.08589 0 3683.0409 4.1334366
7650 20384.942 285.88041 0 3683.3707 -7.515362
7700 20683.189 235.46294 0 3682.6611 10.876437
7750 20729.325 228.204 0 3683.0915 3.8844308
7800 21667.475 71.752748 0 3682.9985 -15.457992
7850 19043.652 508.96807 0 3682.9101 -5.8335792
7900 21079.827 169.61123 0 3682.9158 -1.3216223
7950 20713.266 230.43917 0 3682.6502 -0.20026535
8000 20606.41 248.06357 0 3682.4652 4.2844844
8050 20284.503 302.0469 0 3682.7973 6.3402329
8100 21859.537 39.514865 0 3682.7711 -13.302141
8150 18495.181 600.26329 0 3682.7934 9.9318242
8200 21458.549 105.63828 0 3682.0631 -7.7419285
8250 18704.511 564.30958 0 3681.728 14.680489
8300 20689.366 233.57049 0 3681.7982 2.3067527
8350 20692.974 232.67005 0 3681.499 4.2743386
8400 20240.086 307.5395 0 3680.8872 1.9694217
8450 19075.969 501.34689 0 3680.6751 11.056078
8500 21456.727 103.36067 0 3679.4818 -3.4512371
8550 20393.16 279.84781 0 3678.7078 6.3282998
8600 20898.88 195.43751 0 3678.5842 -14.393947
8650 20297.482 295.3169 0 3678.2306 -0.96829147
8700 21079.56 164.72934 0 3677.9893 -8.339122
8750 21142.519 154.18527 0 3677.9384 -4.6169442
8800 20143.871 320.23161 0 3677.5435 6.5710426
8850 21030.065 172.88831 0 3677.8992 1.3973883
8900 19814.648 375.22097 0 3677.6624 2.6996208
8950 17392.382 778.87517 0 3677.6055 11.963975
9000 19209.163 476.44659 0 3677.9738 8.7050034
9050 20143.824 320.17051 0 3677.4745 -5.8044332
9100 21400.78 110.99404 0 3677.7908 -3.0027429
9150 21834.471 38.970732 0 3678.0493 -2.5838117
9200 21344.715 120.55831 0 3678.0108 4.8187829
9250 20998.277 178.31959 0 3678.0324 -1.2009012
9300 21141.788 154.4658 0 3678.0971 -21.693564
9350 21439.398 105.00432 0 3678.2374 -16.113694
9400 21296.282 128.83877 0 3678.2191 -2.9990284
9450 19050.623 503.10319 0 3678.207 15.622525
9500 20845.847 203.77117 0 3678.079 -1.7504827
9550 18808.956 543.38757 0 3678.2135 -2.6611868
9600 20612.559 242.57373 0 3678.0002 -0.1650541
9650 20522.637 257.28926 0 3677.7288 6.8876074
9700 20970.074 182.75754 0 3677.7699 -4.5350279
9750 18297.505 625.06808 0 3674.6522 32.429153
9800 21042.472 170.78969 0 3677.8684 5.4901963
9850 20444.092 270.84839 0 3678.197 6.9444494
9900 21597.787 78.901871 0 3678.533 2.3445932
9950 18376.854 616.35469 0 3679.1636 -8.55063
10000 21490.054 97.234379 0 3678.9101 -0.36115606
Loop time of 3.38095 on 4 procs for 10000 steps with 81 atoms
Performance: 25554.943 tau/day, 2957.748 timesteps/s
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.015775 | 0.043664 | 0.1024 | 16.8 | 1.29
Neigh | 0.012822 | 0.029038 | 0.061576 | 11.5 | 0.86
Comm | 0.18256 | 0.2516 | 0.30898 | 10.5 | 7.44
Output | 0.0063725 | 0.0069898 | 0.0081069 | 0.8 | 0.21
Modify | 2.9608 | 3.0171 | 3.0947 | 2.8 | 89.24
Other | | 0.03255 | | | 0.96
Nlocal: 20.25 ave 81 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 45.5 ave 82 max 12 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 218.75 ave 875 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 875
Ave neighs/atom = 10.8025
Neighbor list builds = 993
Dangerous builds = 945
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

342
examples/rigid/log.20Apr18.rigid.poems2.g++.1
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@ -1,342 +0,0 @@
LAMMPS (20 Apr 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 1 by 1 MPI processor grid
reading atoms ...
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
#group clump1 id <> 1 9
#group clump2 id <> 10 18
#group clump3 id <> 19 27
#group clump4 id <> 28 36
#group clump5 id <> 37 45
#group clump6 id <> 46 54
#group clump7 id <> 55 63
#group clump8 id <> 64 72
#group clump9 id <> 73 81
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 36 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 2 chains of connected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 9 18
10 atoms in group clump2
group clump3 id <> 18 27
10 atoms in group clump3
group clump4 id <> 27 36
10 atoms in group clump4
group clump5 id <> 37 45
9 atoms in group clump5
group clump6 id <> 45 54
10 atoms in group clump6
group clump7 id <> 54 63
10 atoms in group clump7
group clump8 id <> 63 72
10 atoms in group clump8
group clump9 id <> 72 81
10 atoms in group clump9
fix 1 all poems group clump1 clump2 clump3 clump4
1 clusters, 4 bodies, 3 joints, 36 atoms
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
1 clusters, 5 bodies, 4 joints, 45 atoms
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
#dump 1 all atom 50 dump.rigid.poems2
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
timestep 0.0001
thermo 50
run 10000
WARNING: More than one fix poems (../fix_poems.cpp:363)
WARNING: More than one fix poems (../fix_poems.cpp:363)
WARNING: One or more atoms are time integrated more than once (../modify.cpp:279)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 18 18 18
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.854 | 3.854 | 3.854 Mbytes
Step Temp E_pair E_mol TotEng Press
0 196.00047 3632.2347 0 3668.5311 -2.7403788
50 12167.633 1505.5478 0 3758.8133 35.125973
100 17556.978 512.66277 0 3763.9549 11.137534
150 19579.586 138.04942 0 3763.8987 -29.953971
200 19757.51 105.30542 0 3764.1036 -0.030645317
250 18218.374 390.10747 0 3763.8804 13.711001
300 19383.039 174.40688 0 3763.8586 5.7240693
350 20125.986 36.972611 0 3764.0071 1.9559205
400 18888.816 266.10975 0 3764.0386 9.6362168
450 19307.656 188.2511 0 3763.743 1.9326206
500 16331.197 738.56392 0 3762.8597 9.1715579
550 19318.722 186.16172 0 3763.7027 3.0115336
600 19455.268 161.20621 0 3764.0336 0.55208034
650 18487.011 340.03216 0 3763.5528 -8.0359122
700 17321.201 556.32471 0 3763.9545 -13.631751
750 18979.187 249.04389 0 3763.7082 -2.6072455
800 19342.456 181.85552 0 3763.7918 8.1918726
850 19070.641 232.19342 0 3763.7936 7.3148472
900 19478.873 156.65987 0 3763.8586 2.4284987
950 19912.415 76.437437 0 3763.9216 -1.4667227
1000 16003.749 802.39753 0 3766.0548 46.642188
1050 19859.583 86.64176 0 3764.3424 -2.1961943
1100 19229.575 203.61488 0 3764.6473 -10.632365
1150 18821.6 279.15861 0 3764.64 -0.89495035
1200 19392.695 173.59744 0 3764.8373 1.8508753
1250 16459.624 717.32104 0 3765.3995 33.478127
1300 19343.863 182.59043 0 3764.7874 0.75890736
1350 20019.643 57.503573 0 3764.8448 0.31444671
1400 18549.582 329.31436 0 3764.4221 10.738303
1450 15163.926 957.47585 0 3765.6103 -17.92346
1500 19223.688 204.15177 0 3764.0939 -1.6134528
1550 18147.996 404.12677 0 3764.8668 8.4194783
1600 18615.043 317.42469 0 3764.6548 -2.3288917
1650 20120.654 38.887903 0 3764.935 -8.7620301
1700 19450.907 162.98262 0 3765.0025 2.3254748
1750 19374.631 177.37975 0 3765.2744 8.9328771
1800 19424.404 167.93963 0 3765.0514 0.081227378
1850 17936.203 442.85082 0 3764.3699 6.6011902
1900 19982.595 64.406292 0 3764.8868 -2.95296
1950 16215.781 761.92636 0 3764.8487 13.995056
2000 18584.444 322.1163 0 3763.6801 7.1653369
2050 20107.965 41.025841 0 3764.723 -0.31088772
2100 20002.324 60.594786 0 3764.7288 -6.7919989
2150 16949.875 626.57523 0 3765.4409 3.50855
2200 20010.954 58.808121 0 3764.5403 -10.862112
2250 18982.734 247.00818 0 3762.3293 -0.53817452
2300 18401.254 354.88774 0 3762.5274 1.0921595
2350 19390.545 172.93755 0 3763.7793 -3.3523777
2400 16080.137 786.51156 0 3764.3147 -16.202632
2450 18870.17 268.79443 0 3763.2704 11.201845
2500 19688.736 117.49945 0 3763.5616 4.3786781
2550 18869.811 268.97474 0 3763.3842 -5.6659314
2600 17021.088 611.38597 0 3763.4393 6.3051835
2650 18743.998 292.7827 0 3763.8934 2.4233167
2700 19745.629 106.63088 0 3763.2289 -0.34816161
2750 19527.584 147.21131 0 3763.4306 -1.6219417
2800 18195.354 392.99533 0 3762.5053 24.376674
2850 18550.094 327.77867 0 3762.9812 4.2654596
2900 20174.105 27.269108 0 3763.2144 1.7109311
2950 17744.679 476.70478 0 3762.7564 0.46336417
3000 19161.715 214.56545 0 3763.0311 2.3774967
3050 18357.87 363.54089 0 3763.1465 7.5885138
3100 18851.02 272.19735 0 3763.1269 8.0560784
3150 19586.208 136.32381 0 3763.3995 -10.118566
3200 19300.444 189.2076 0 3763.3639 -12.590066
3250 18680.955 303.88073 0 3763.3168 -1.0138975
3300 18444.612 347.49752 0 3763.1664 8.9271155
3350 19006.554 243.54359 0 3763.2757 4.7398999
3400 17842.797 459.11352 0 3763.3351 28.63048
3450 19801.317 96.103613 0 3763.0141 4.0933253
3500 18599.338 318.61343 0 3762.9353 6.3657111
3550 19737.266 107.84071 0 3762.89 1.3861757
3600 19002.648 244.0525 0 3763.0613 8.7615304
3650 19154.418 215.94396 0 3763.0584 -2.6243193
3700 19036.117 237.84014 0 3763.047 -5.6841944
3750 20045.863 50.759281 0 3762.9562 -2.1930939
3800 19331.877 182.69303 0 3762.6703 0.57474959
3850 18193.947 393.70074 0 3762.9502 -4.1144639
3900 19675.638 119.2295 0 3762.8663 0.46172332
3950 19506.743 150.36614 0 3762.7259 5.8020668
4000 17985.008 431.80897 0 3762.366 10.755615
4050 19947.208 68.962683 0 3762.8902 -2.0041629
4100 19936.06 70.997196 0 3762.8602 -6.6295574
4150 19011.006 242.10402 0 3762.6608 -12.682711
4200 18108.183 409.44214 0 3762.8094 -0.42654932
4250 18734.162 293.70086 0 3762.9901 8.8549986
4300 16619.218 686.30953 0 3763.9426 43.405681
4350 18818.184 277.95188 0 3762.8007 20.953883
4400 18649.616 307.93211 0 3761.5647 -3.6011031
4450 18626.995 313.23564 0 3762.6792 -2.5430627
4500 18133.284 405.27778 0 3763.2934 3.057056
4550 19985.929 61.792735 0 3762.8908 1.9540846
4600 18664.305 306.02805 0 3762.3809 1.2395242
4650 19822.408 92.030223 0 3762.8466 -1.0496216
4700 19218.014 203.93895 0 3762.8305 0.74203538
4750 19425.781 165.36374 0 3762.7306 4.0113982
4800 18604.891 317.55244 0 3762.9026 16.671366
4850 19648.156 124.29963 0 3762.8471 4.1073
4900 18928.508 257.76023 0 3763.0394 -4.3547566
4950 19795.841 97.135231 0 3763.0317 -10.401888
5000 20150.671 31.452661 0 3763.0584 -3.352706
5050 18694.789 300.8954 0 3762.8933 11.690808
5100 16936.745 627.00902 0 3763.4434 -0.56880353
5150 18446.99 346.49004 0 3762.5992 8.409244
5200 18532.691 330.61677 0 3762.5966 10.358529
5250 18342.743 366.3264 0 3763.1306 -9.5622676
5300 20038.203 52.234825 0 3763.0131 -3.6974868
5350 19337.092 182.06755 0 3763.0106 -0.045248915
5400 19561.005 140.5518 0 3762.9602 1.3850963
5450 19415.557 167.29181 0 3762.7654 2.6966013
5500 18646.823 309.81657 0 3762.9319 7.4858844
5550 19165.312 214.07271 0 3763.2046 1.4335924
5600 18879.507 266.90953 0 3763.1146 7.8746695
5650 19824.482 91.786842 0 3762.9872 -2.4395467
5700 19699.85 114.8239 0 3762.9442 4.2779932
5750 19535.697 145.24886 0 3762.9706 5.9452722
5800 18275.446 378.66191 0 3763.0038 11.965062
5850 19931.992 71.873259 0 3762.9828 -2.3097575
5900 18528.705 331.64793 0 3762.8897 -18.312104
5950 16535.446 701.02536 0 3763.1451 -14.797902
6000 18678.807 303.76763 0 3762.806 -3.2732626
6050 16661.525 677.73561 0 3763.2031 17.862761
6100 18100.317 410.39139 0 3762.3019 -4.9765779
6150 16487.861 707.08907 0 3760.3967 32.53899
6200 16823.279 647.56578 0 3762.9878 -9.8237219
6250 18418.096 351.89624 0 3762.6548 -2.0149855
6300 18822.067 277.01314 0 3762.5811 5.3782716
6350 19300.198 188.57243 0 3762.6832 -1.9316023
6400 18425.789 350.70367 0 3762.8868 2.6884393
6450 18708.506 297.50643 0 3762.0447 -13.808707
6500 19528.099 146.10805 0 3762.4226 -1.5991505
6550 19701.841 114.01327 0 3762.5023 4.4322487
6600 18892.934 262.83827 0 3761.5297 10.689265
6650 19041.669 235.52692 0 3761.7619 -1.1425512
6700 19352.162 178.40501 0 3762.1388 -0.55130997
6750 16177.653 765.61942 0 3761.481 4.6526477
6800 19007.323 242.63753 0 3762.5122 3.6202242
6850 14255.206 1125.4974 0 3765.3503 -31.10433
6900 18481.408 340.4703 0 3762.9532 0.53246054
6950 19227.569 202.33363 0 3762.9946 -0.94126626
7000 18771.85 286.70279 0 3762.9714 3.151759
7050 18689.51 301.95602 0 3762.9765 8.0511724
7100 18599.258 318.83229 0 3763.1394 -0.86222116
7150 17739.189 478.35458 0 3763.3896 11.976827
7200 19492.829 153.62536 0 3763.4084 -8.6815909
7250 18797.718 282.17319 0 3763.232 -19.897633
7300 18353.871 364.09362 0 3762.9585 5.4538454
7350 19040.053 237.34144 0 3763.2772 6.5600248
7400 19452.586 160.98629 0 3763.317 -9.0542585
7450 19033.845 238.45033 0 3763.2365 3.2654681
7500 18137.358 404.80969 0 3763.5796 -7.2639486
7550 16863.391 642.47654 0 3765.3267 31.248679
7600 16374.538 731.74039 0 3764.0622 29.566291
7650 19837.917 89.823014 0 3763.5114 -2.6605403
7700 15593.154 876.08807 0 3763.7093 -9.7668717
7750 16609.929 687.32679 0 3763.2396 1.0775966
7800 17513.384 519.87756 0 3763.0968 3.4979836
7850 20022.015 56.036771 0 3763.8173 -4.316185
7900 17681.324 489.71547 0 3764.0347 5.1978443
7950 18320.382 371.17872 0 3763.8421 6.1860655
8000 20014.059 57.688322 0 3763.9956 -9.0623854
8050 16203.013 762.61545 0 3763.1735 31.662714
8100 18749.745 291.57889 0 3763.7538 -14.015057
8150 19411.326 169.05845 0 3763.7485 -4.3392799
8200 17994.991 431.56932 0 3763.9751 6.8158642
8250 19325.923 185.1137 0 3763.9883 9.4923883
8300 17354.302 550.33316 0 3764.0927 6.1636399
8350 19900.895 78.431831 0 3763.7828 -4.5224196
8400 17775.757 471.62915 0 3763.4361 12.949899
8450 19909.324 76.935162 0 3763.8471 -2.950115
8500 18601.933 318.79405 0 3763.5965 6.0173542
8550 18685.758 303.59497 0 3763.9205 2.7277487
8600 19297.521 190.12606 0 3763.741 4.8998933
8650 17396.37 542.14326 0 3763.6932 39.937715
8700 17134.714 590.99465 0 3764.0898 10.37328
8750 14348.104 1106.7544 0 3763.8106 -3.8604659
8800 19830.924 90.929138 0 3763.3225 0.26603444
8850 18551.537 326.53747 0 3762.0072 -1.5369982
8900 20040.322 52.066026 0 3763.2367 -12.667979
8950 19314.585 186.54793 0 3763.3228 -0.64755555
9000 19117.66 222.84553 0 3763.153 5.2990011
9050 19072.016 231.26038 0 3763.1152 -1.6513695
9100 19284.933 191.73976 0 3763.0237 -3.932358
9150 17356.576 548.61808 0 3762.7988 1.3659056
9200 18939.549 255.43703 0 3762.761 3.3037106
9250 19621.961 129.5012 0 3763.1976 1.667
9300 16898.033 633.79921 0 3763.0647 7.5941845
9350 19662.75 122.10836 0 3763.3584 -3.3144828
9400 16118.338 778.70243 0 3763.5799 9.8684537
9450 17362.374 548.18847 0 3763.443 6.8117548
9500 17873.057 453.37389 0 3763.1993 9.5651746
9550 19282.305 192.593 0 3763.3901 -4.987757
9600 18236.48 386.36263 0 3763.4886 8.8658343
9650 17695.571 486.6517 0 3763.6093 12.471421
9700 19044.003 237.04652 0 3763.7138 0.84430497
9750 17937.299 442.4372 0 3764.1592 3.981475
9800 18179.761 396.86987 0 3763.4923 -11.397273
9850 19157.292 215.8937 0 3763.5404 -7.7648682
9900 19719.066 111.98124 0 3763.6602 5.5378968
9950 18103.235 410.65473 0 3763.1056 28.201374
10000 18479.903 341.32548 0 3763.5297 -5.0581298
Loop time of 3.14341 on 1 procs for 10000 steps with 81 atoms
Performance: 27486.104 tau/day, 3181.262 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12201 | 0.12201 | 0.12201 | 0.0 | 3.88
Neigh | 0.077269 | 0.077269 | 0.077269 | 0.0 | 2.46
Comm | 0.012246 | 0.012246 | 0.012246 | 0.0 | 0.39
Output | 0.0032048 | 0.0032048 | 0.0032048 | 0.0 | 0.10
Modify | 2.9172 | 2.9172 | 2.9172 | 0.0 | 92.80
Other | | 0.01151 | | | 0.37
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 67 ave 67 max 67 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 599 ave 599 max 599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 599
Ave neighs/atom = 7.39506
Neighbor list builds = 993
Dangerous builds = 945
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

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LAMMPS (20 Apr 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 2 by 2 MPI processor grid
reading atoms ...
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
#group clump1 id <> 1 9
#group clump2 id <> 10 18
#group clump3 id <> 19 27
#group clump4 id <> 28 36
#group clump5 id <> 37 45
#group clump6 id <> 46 54
#group clump7 id <> 55 63
#group clump8 id <> 64 72
#group clump9 id <> 73 81
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 36 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 2 chains of connected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 9 18
10 atoms in group clump2
group clump3 id <> 18 27
10 atoms in group clump3
group clump4 id <> 27 36
10 atoms in group clump4
group clump5 id <> 37 45
9 atoms in group clump5
group clump6 id <> 45 54
10 atoms in group clump6
group clump7 id <> 54 63
10 atoms in group clump7
group clump8 id <> 63 72
10 atoms in group clump8
group clump9 id <> 72 81
10 atoms in group clump9
fix 1 all poems group clump1 clump2 clump3 clump4
1 clusters, 4 bodies, 3 joints, 36 atoms
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
1 clusters, 5 bodies, 4 joints, 45 atoms
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
#dump 1 all atom 50 dump.rigid.poems2
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
timestep 0.0001
thermo 50
run 10000
WARNING: More than one fix poems (../fix_poems.cpp:363)
WARNING: More than one fix poems (../fix_poems.cpp:363)
WARNING: One or more atoms are time integrated more than once (../modify.cpp:279)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 18 18 18
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.825 | 3.919 | 4.201 Mbytes
Step Temp E_pair E_mol TotEng Press
0 196.00047 3632.2347 0 3668.5311 -2.7403788
50 12167.633 1505.5478 0 3758.8133 35.125973
100 17556.978 512.66277 0 3763.9549 11.137534
150 19579.586 138.04942 0 3763.8987 -29.953971
200 19757.51 105.30542 0 3764.1036 -0.030645317
250 18218.374 390.10747 0 3763.8804 13.711001
300 19383.039 174.40688 0 3763.8586 5.7240693
350 20125.986 36.972611 0 3764.0071 1.9559205
400 18888.816 266.10975 0 3764.0386 9.6362168
450 19307.656 188.2511 0 3763.743 1.9326206
500 16331.197 738.56392 0 3762.8597 9.1715579
550 19318.722 186.16172 0 3763.7027 3.0115336
600 19455.268 161.20621 0 3764.0336 0.55208034
650 18487.011 340.03216 0 3763.5528 -8.0359122
700 17321.201 556.32471 0 3763.9545 -13.631751
750 18979.187 249.04389 0 3763.7082 -2.6072455
800 19342.456 181.85552 0 3763.7918 8.1918726
850 19070.641 232.19342 0 3763.7936 7.3148472
900 19478.873 156.65987 0 3763.8586 2.4284987
950 19912.415 76.437437 0 3763.9216 -1.4667227
1000 16003.749 802.39753 0 3766.0548 46.642188
1050 19859.583 86.64176 0 3764.3424 -2.1961943
1100 19229.575 203.61488 0 3764.6473 -10.632365
1150 18821.6 279.15861 0 3764.64 -0.89495035
1200 19392.695 173.59744 0 3764.8373 1.8508753
1250 16459.624 717.32104 0 3765.3995 33.478127
1300 19343.863 182.59043 0 3764.7874 0.75890736
1350 20019.643 57.503573 0 3764.8448 0.31444671
1400 18549.582 329.31436 0 3764.4221 10.738303
1450 15163.926 957.47584 0 3765.6103 -17.923459
1500 19223.688 204.15172 0 3764.0939 -1.6134536
1550 18147.996 404.12676 0 3764.8668 8.4194774
1600 18615.043 317.42466 0 3764.6548 -2.3288957
1650 20120.654 38.887927 0 3764.935 -8.7620244
1700 19450.906 162.98284 0 3765.0025 2.3254707
1750 19374.632 177.37954 0 3765.2744 8.9328778
1800 19424.403 167.93971 0 3765.0514 0.081234023
1850 17936.311 442.83087 0 3764.3699 6.600894
1900 19982.596 64.40607 0 3764.8868 -2.9530102
1950 16215.95 761.89459 0 3764.8482 13.994238
2000 18584.39 322.12621 0 3763.68 7.1654863
2050 20107.966 41.025634 0 3764.723 -0.31093298
2100 20002.346 60.590652 0 3764.7288 -6.7919499
2150 16949.612 626.62391 0 3765.441 3.5094585
2200 20010.952 58.808492 0 3764.5403 -10.862255
2250 18982.727 247.00941 0 3762.3292 -0.53796622
2300 18401.351 354.86992 0 3762.5275 1.0919209
2350 19390.5 172.94589 0 3763.7793 -3.3526281
2400 16081.648 786.23133 0 3764.3143 -16.197875
2450 18870.722 268.69249 0 3763.2707 11.192419
2500 19687.71 117.6898 0 3763.562 4.387789
2550 18872.129 268.54506 0 3763.3838 -5.6577428
2600 17017.179 612.11028 0 3763.4397 6.3187623
2650 18766.343 288.63699 0 3763.8856 2.3968008
2700 19737.998 108.02069 0 3763.2054 -0.30752024
2750 19508.797 150.69812 0 3763.4384 -1.6171126
2800 18394.822 355.73011 0 3762.1787 21.193311
2850 18561.108 325.76417 0 3763.0065 3.9331499
2900 20124.042 36.554163 0 3763.2286 0.54133121
2950 15727.607 849.90471 0 3762.4245 13.885323
3000 17991.206 431.32693 0 3763.0317 9.9953567
3050 18834.86 275.34241 0 3763.2795 9.1519305
3100 18986.272 247.38123 0 3763.3575 -1.8754521
3150 19979.145 63.575968 0 3763.4177 -11.800026
3200 19953.846 68.376593 0 3763.5332 -6.7719573
3250 15646.02 867.19502 0 3764.6062 16.433911
3300 16946.252 625.14854 0 3763.3433 4.3975456
3350 19006.567 243.97026 0 3763.7048 5.3392405
3400 18082.133 414.87059 0 3763.4138 15.143954
3450 18273.719 379.36162 0 3763.3836 5.4465204
3500 19783.17 100.06678 0 3763.6167 1.9588505
3550 19794.99 97.904519 0 3763.6435 -3.0349395
3600 18357.708 363.98291 0 3763.5585 -2.1229788
3650 19647.179 125.48949 0 3763.8559 1.2967845
3700 18806.632 281.78709 0 3764.4967 5.125718
3750 18982.747 248.97053 0 3764.294 -0.72036085
3800 19597.926 135.04805 0 3764.2935 -3.2129291
3850 18914.042 261.7133 0 3764.3136 -12.163282
3900 18646.326 311.16482 0 3764.1881 5.1808943
3950 18589.554 321.36256 0 3763.8726 4.9554103
4000 17877.615 453.02456 0 3763.694 9.8457113
4050 19440.059 164.15739 0 3764.1684 -5.4054486
4100 18505.545 337.36023 0 3764.313 4.8468985
4150 19220.307 204.85944 0 3764.1755 -6.5040818
4200 19058.915 234.79578 0 3764.2245 3.1852011
4250 19867.025 85.136186 0 3764.2149 5.6156236
4300 16989.857 616.86564 0 3763.1355 -3.4041875
4350 19782.09 100.85847 0 3764.2085 3.2531098
4400 19879.56 82.559198 0 3763.9593 1.6340828
4450 19409.95 169.46676 0 3763.9019 -1.824265
4500 19742.977 107.72786 0 3763.8347 -0.72711698
4550 17166.529 585.04113 0 3764.028 -0.38806102
4600 19604.596 133.61426 0 3764.0949 -5.2712214
4650 18865.608 270.23956 0 3763.8707 1.5751363
4700 20190.139 25.270932 0 3764.1855 -10.159924
4750 20043.487 52.56327 0 3764.3201 -4.713579
4800 19361.931 178.70311 0 3764.246 4.2460799
4850 19460.365 160.29083 0 3764.0621 3.5079181
4900 18252.89 384.16194 0 3764.3268 4.1870604
4950 19516.947 150.07365 0 3764.3231 4.0238527
5000 19041.145 238.27335 0 3764.4113 8.2280019
5050 19519.408 149.66793 0 3764.3731 -0.088904966
5100 18087.848 415.34004 0 3764.9416 8.9482852
5150 19392.463 173.43121 0 3764.628 -6.6722716
5200 19683.968 119.46663 0 3764.6458 -2.0330852
5250 19675.404 121.09497 0 3764.6884 3.0627309
5300 18627.53 314.96107 0 3764.5038 5.2692141
5350 20022.616 56.725346 0 3764.6172 -7.7034469
5400 19353.4 180.6482 0 3764.6112 -2.3897589
5450 16966.649 622.29693 0 3764.2689 6.3601638
5500 17584.292 508.42495 0 3764.7753 5.949219
5550 19169.69 214.76864 0 3764.7113 3.3778997
5600 19491.814 155.19149 0 3764.7866 -0.20031164
5650 19079.585 231.70394 0 3764.9605 7.3017226
5700 19686.564 119.34 0 3765 0.98980357
5750 19639.909 127.89886 0 3764.919 2.3982612
5800 19474.109 158.55418 0 3764.8706 3.4940447
5850 16957.663 624.72623 0 3765.0342 10.739819
5900 19950.579 70.027987 0 3764.5796 4.6925057
5950 19759.601 105.38621 0 3764.5716 3.0958319
6000 19129.749 221.96406 0 3764.5102 -1.0612997
6050 16087.951 785.36134 0 3764.6115 -15.255986
6100 18851.976 272.98306 0 3764.0896 4.9341766
6150 19532.23 147.4113 0 3764.4909 1.3206073
6200 18051.604 421.79367 0 3764.6833 2.587863
6250 18922.77 259.81211 0 3764.0287 10.363589
6300 18402.504 356.81518 0 3764.6864 8.3589218
6350 19315.369 187.64457 0 3764.5647 1.0716382
6400 19700.59 116.50438 0 3764.7618 2.165408
6450 19596.362 135.79675 0 3764.7527 1.6466783
6500 20217.677 20.884953 0 3764.8993 -3.5893732
6550 18278.991 379.95981 0 3764.9582 7.0433091
6600 20142.999 34.761283 0 3764.9462 1.7083655
6650 20185.488 26.899017 0 3764.9524 -0.65741058
6700 17942.962 441.72909 0 3764.4999 -3.691039
6750 16435.681 720.9581 0 3764.6028 -9.4583249
6800 17825.95 463.58979 0 3764.6916 6.1557503
6850 19440.75 164.52796 0 3764.6669 -11.921703
6900 18824.905 278.4897 0 3764.5832 -1.4668322
6950 19069.14 233.25502 0 3764.5772 6.8149838
7000 18983.209 249.29193 0 3764.701 15.140158
7050 15623.103 872.33684 0 3765.5041 7.3268767
7100 20090.283 44.006184 0 3764.429 2.6959947
7150 15535.27 888.39683 0 3765.2987 -4.1285644
7200 19425.575 167.19079 0 3764.5195 4.9190857
7250 18684.497 304.24754 0 3764.3396 7.3927682
7300 17632.518 498.82765 0 3764.1087 5.1101854
7350 18969.793 251.66375 0 3764.5884 -3.7865508
7400 17700.626 486.89931 0 3764.7931 -8.8531288
7450 17897.361 450.31562 0 3764.6417 -3.6095062
7500 18795.228 284.03842 0 3764.6361 8.3567203
7550 18658.285 309.34015 0 3764.5781 0.4306691
7600 19230.039 203.5385 0 3764.6567 0.80253549
7650 19513.551 150.86999 0 3764.4906 0.32848159
7700 19494.849 154.28788 0 3764.4452 -4.2498631
7750 20011.058 58.832118 0 3764.5835 0.54896615
7800 19241.055 201.57548 0 3764.7338 -0.26200786
7850 19512.742 151.11436 0 3764.5851 2.7308876
7900 19688.007 118.68023 0 3764.6075 0.80454178
7950 16891.645 636.56823 0 3764.6507 -25.839253
8000 19425.572 167.33746 0 3764.6657 -2.8744687
8050 19444.916 163.57779 0 3764.4882 8.5388183
8100 19540.338 145.77731 0 3764.3585 5.5606379
8150 17997.991 429.85951 0 3762.8208 20.179487
8200 19463.886 159.50302 0 3763.9264 0.19577123
8250 19517.733 149.53457 0 3763.9295 2.3294314
8300 19236.221 201.66041 0 3763.9236 5.8204747
8350 18662.608 308.25544 0 3764.2939 5.4422482
8400 19030.046 239.38211 0 3763.4647 3.7940188
8450 18058.148 419.70672 0 3763.8081 4.4010713
8500 16866.001 641.00564 0 3764.3392 -19.894815
8550 19484.364 155.35821 0 3763.5737 4.2635496
8600 18562.912 326.16323 0 3763.7395 11.288271
8650 19256.188 197.67578 0 3763.6365 -4.1872666
8700 19653.945 124.27148 0 3763.8909 -7.4888761
8750 19590.834 136.12748 0 3764.0596 1.0605539
8800 19065.424 233.46882 0 3764.1029 1.8432113
8850 18961.297 252.69734 0 3764.0486 6.7414134
8900 19879.711 82.777822 0 3764.2058 0.12631864
8950 18689.712 302.80546 0 3763.8632 5.1584036
9000 19114.403 224.23511 0 3763.9393 -4.5856366
9050 17626.3 500.49518 0 3764.6248 -3.9436947
9100 18552.501 328.86032 0 3764.5087 -0.32810034
9150 15039.846 979.12961 0 3764.2862 16.571104
9200 19146.923 218.64681 0 3764.3733 -4.6264398
9250 17606.161 503.14852 0 3763.5487 13.13675
9300 18002.328 430.47362 0 3764.2381 4.9326117
9350 19980.452 64.168644 0 3764.2524 -5.6111349
9400 18953.798 254.44926 0 3764.4118 2.3662302
9450 17151.075 588.59472 0 3764.7197 4.3116983
9500 19128.858 221.38199 0 3763.763 3.6641306
9550 18217.322 390.53199 0 3764.1101 1.8537154
9600 19094.478 227.98925 0 3764.0038 3.972665
9650 19577.649 138.55507 0 3764.0456 4.0408247
9700 19331.361 184.31942 0 3764.2011 -4.7996733
9750 18999.798 245.87295 0 3764.3541 -0.26741334
9800 18987.181 248.37105 0 3764.5157 6.1717595
9850 20094.73 43.013036 0 3764.2593 -8.9770288
9900 18988.815 247.63984 0 3764.087 -6.3990966
9950 18290.808 377.34967 0 3764.5363 7.7453525
10000 19558.326 142.47047 0 3764.3828 3.4110829
Loop time of 3.53831 on 4 procs for 10000 steps with 81 atoms
Performance: 24418.438 tau/day, 2826.208 timesteps/s
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0096724 | 0.035349 | 0.063574 | 10.3 | 1.00
Neigh | 0.0091243 | 0.022333 | 0.037608 | 6.9 | 0.63
Comm | 0.18063 | 0.2494 | 0.33202 | 12.6 | 7.05
Output | 0.0060797 | 0.0065744 | 0.0074706 | 0.7 | 0.19
Modify | 3.0943 | 3.1895 | 3.2828 | 4.0 | 90.14
Other | | 0.0352 | | | 0.99
Nlocal: 20.25 ave 36 max 0 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 17.5 ave 37 max 1 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 154.25 ave 393 max 0 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Total # of neighbors = 617
Ave neighs/atom = 7.61728
Neighbor list builds = 993
Dangerous builds = 948
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

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LAMMPS (20 Apr 2018)
using 1 OpenMP thread(s) per MPI task
# Tethered nanorods
atom_style molecular
read_data data.rigid.tnr
orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122)
1 by 1 by 1 MPI processor grid
reading atoms ...
5600 atoms
scanning bonds ...
1 = max bonds/atom
reading bonds ...
1600 bonds
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
# Specify bond parameters
bond_style fene
bond_coeff 1 30.0 1.5 1.0 1.0
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
# Specify initial velocities
velocity all create 1.4 109345
# Specify rigid components
group rods type 2
4000 atoms in group rods
group tethers subtract all rods
1600 atoms in group tethers
neigh_modify exclude molecule/intra rods delay 0 every 1
# Specify the pair potentials
pair_style lj/cut 2.5
pair_modify shift yes
pair_coeff * * 1.0 1.0 1.122
pair_coeff 2 2 1.0 1.0 2.5
# Specify output
thermo 100
thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz
thermo_modify flush yes lost warn
timestep 0.005
fix 1 rods rigid molecule
800 rigid bodies with 4000 atoms
fix 2 tethers nve
fix 3 all langevin 1.4 1.4 1.0 437624
run 5000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 45 45 45
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, 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) = 7.769 | 7.769 | 7.769 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458
100 1.3418512 5.9671777 7.0211299 0.025020362 8.0985822 62.244 62.244 62.244 0.02036076 0.038265078 0.016435248
200 1.3730638 5.9750802 7.0535483 0.0053287535 7.2830205 62.244 62.244 62.244 -0.00054924195 0.0092396988 0.0072958036
300 1.376262 5.9821642 7.0631443 0.0055536521 7.3023013 62.244 62.244 62.244 0.0033577704 0.0069111861 0.0063919998
400 1.3782954 5.9983628 7.08094 0.0020507385 7.169251 62.244 62.244 62.244 -0.0060862717 0.0098998072 0.0023386801
500 1.386863 6.0053312 7.0946377 -0.0009847031 7.0522334 62.244 62.244 62.244 -0.0038708372 0.0005697804 0.00034694745
600 1.4069849 6.0035719 7.1086832 0.0047883912 7.3148858 62.244 62.244 62.244 0.001069365 0.0078059505 0.0054898581
700 1.4423187 5.9982171 7.1310812 0.012141001 7.6539093 62.244 62.244 62.244 0.0094765272 0.011007593 0.015938883
800 1.4303878 5.9968168 7.1203098 -0.00081349095 7.0852784 62.244 62.244 62.244 0.0011153812 0.00041597298 -0.0039718271
900 1.4140538 5.9838168 7.0944803 0.00207609 7.183883 62.244 62.244 62.244 0.00043409671 0.0022778944 0.0035162788
1000 1.3906567 5.988119 7.0804053 0.0022005856 7.1751692 62.244 62.244 62.244 0.0077268425 -0.0022042977 0.0010792119
1100 1.3921992 5.9892203 7.0827181 0.0035041977 7.2336194 62.244 62.244 62.244 -0.0037576823 0.0040827951 0.01018748
1200 1.3968803 5.9795846 7.0767592 -0.0031072146 6.9429532 62.244 62.244 62.244 -0.0077387449 0.0033056124 -0.0048885115
1300 1.3755848 5.9739757 7.0544239 0.0092247106 7.4516677 62.244 62.244 62.244 0.0092788748 0.010737194 0.0076580625
1400 1.3847985 5.9703631 7.0580481 0.0071703598 7.3668254 62.244 62.244 62.244 0.0080485848 0.012260474 0.001202021
1500 1.4190051 5.956946 7.0714985 0.0035992903 7.2264948 62.244 62.244 62.244 -0.0055125437 0.01038369 0.0059267242
1600 1.3980036 5.9671666 7.0652236 0.0061819851 7.3314385 62.244 62.244 62.244 0.0062429141 0.0035120077 0.0087910334
1700 1.4276062 5.9610381 7.0823462 0.007832375 7.4196319 62.244 62.244 62.244 0.0083316819 0.0058394292 0.009326014
1800 1.4112769 5.9630595 7.0715419 0.0068032101 7.3645087 62.244 62.244 62.244 0.0065502252 0.0062317255 0.0076276797
1900 1.4276973 5.9489341 7.0703139 0.008397746 7.4319462 62.244 62.244 62.244 0.0148941 0.0032963108 0.0070028268
2000 1.4056158 5.9564624 7.0604983 0.0090470732 7.4500926 62.244 62.244 62.244 0.011871718 0.0086681344 0.0066013673
2100 1.3924778 5.9483611 7.0420778 0.0088893819 7.4248814 62.244 62.244 62.244 0.010247454 0.0097830093 0.0066376825
2200 1.3760401 5.9435877 7.0243935 -0.0042972782 6.8393397 62.244 62.244 62.244 -0.0050064436 -0.0046216998 -0.0032636911
2300 1.4191937 5.9334036 7.0481042 0.0047000032 7.2505006 62.244 62.244 62.244 0.0057709635 0.0044949165 0.0038341296
2400 1.4213285 5.9472214 7.0635988 0.010197674 7.5027414 62.244 62.244 62.244 0.0083738261 0.0090537939 0.013165402
2500 1.4153808 5.9421661 7.0538718 0.00015906308 7.0607216 62.244 62.244 62.244 0.0023516211 -0.0019814987 0.00010706678
2600 1.4014223 5.9431386 7.0438807 0.0070733749 7.3484816 62.244 62.244 62.244 0.0054143871 0.010055843 0.0057498948
2700 1.4138077 5.9369067 7.047377 0.0024268843 7.1518859 62.244 62.244 62.244 0.0052918436 0.0014960354 0.00049277379
2800 1.432192 5.9347676 7.0596777 0.0077670448 7.3941501 62.244 62.244 62.244 0.012668421 0.0059113032 0.0047214106
2900 1.3938659 5.921023 7.01583 0.0053751201 7.2472989 62.244 62.244 62.244 0.0020490372 0.0076566097 0.0064197134
3000 1.390221 5.9205014 7.0124455 -0.0010750973 6.9661486 62.244 62.244 62.244 0.0019519817 -0.0041878875 -0.0009893861
3100 1.4205722 5.9178284 7.0336117 0.0098735467 7.4587964 62.244 62.244 62.244 0.0040973349 0.012167268 0.013356037
3200 1.398418 5.9150349 7.0134173 0.0061541837 7.278435 62.244 62.244 62.244 0.0067621825 0.011952562 -0.00025219321
3300 1.4269859 5.9148727 7.0356937 0.006062387 7.2967584 62.244 62.244 62.244 0.012956233 -2.480748e-05 0.005255736
3400 1.434286 5.9356705 7.0622253 0.0002731615 7.0739885 62.244 62.244 62.244 -0.00054959543 0.0052526331 -0.0038835532
3500 1.4416808 5.9228153 7.0551783 0.0083383068 7.414251 62.244 62.244 62.244 0.0073994017 0.0030328023 0.014582716
3600 1.4136063 5.9039442 7.0142562 0.0019711852 7.0991414 62.244 62.244 62.244 -0.00032317688 0.0035029725 0.0027337599
3700 1.433382 5.91201 7.0378548 0.0071286927 7.3448378 62.244 62.244 62.244 0.0064768108 0.0046765006 0.010232767
3800 1.3659481 5.9032872 6.9761663 -0.0054034056 6.7434793 62.244 62.244 62.244 -0.007394357 -0.0082833116 -0.00053254832
3900 1.396322 5.9043001 7.0010362 0.005331024 7.2306062 62.244 62.244 62.244 0.0081855301 0.0048806234 0.0029269184
4000 1.412548 5.906066 7.0155468 0.0028450132 7.1380616 62.244 62.244 62.244 0.0052588387 0.00072412871 0.0025520721
4100 1.3943949 5.9040868 6.9993093 0.0058053193 7.2493039 62.244 62.244 62.244 0.0060583148 0.0024781972 0.0088794459
4200 1.4249768 5.8906369 7.0098798 0.0030209006 7.1399689 62.244 62.244 62.244 0.0061742017 -0.0020795681 0.0049680681
4300 1.3899827 5.8966327 6.9883897 0.0057278096 7.2350464 62.244 62.244 62.244 0.0049035059 0.0021868561 0.010093067
4400 1.4414361 5.8986386 7.0308094 0.0050941357 7.2501783 62.244 62.244 62.244 0.0057971901 0.0037941986 0.0056910185
4500 1.4093099 5.8922729 6.9992103 0.0012182325 7.0516711 62.244 62.244 62.244 0.0042896986 0.0014287789 -0.00206378
4600 1.3779677 5.892894 6.9752138 0.002057623 7.0638213 62.244 62.244 62.244 0.0029271755 -0.0031752166 0.0064209102
4700 1.4086418 5.9096898 7.0161024 -0.00052853259 6.9933422 62.244 62.244 62.244 -0.001862386 -0.0018129293 0.0020897176
4800 1.4394 5.9146102 7.0451818 0.015326441 7.7051846 62.244 62.244 62.244 0.014754936 0.017967956 0.013256431
4900 1.4496219 5.9074613 7.0460616 0.0075297868 7.370317 62.244 62.244 62.244 0.0092907193 0.0079794674 0.0053191736
5000 1.4280291 5.9106136 7.032254 -0.0013249587 6.9751972 62.244 62.244 62.244 -0.0044875103 0.0020723667 -0.0015597324
Loop time of 6.73744 on 1 procs for 5000 steps with 5600 atoms
Performance: 320596.735 tau/day, 742.122 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.52635 | 0.52635 | 0.52635 | 0.0 | 7.81
Bond | 0.26628 | 0.26628 | 0.26628 | 0.0 | 3.95
Neigh | 1.5927 | 1.5927 | 1.5927 | 0.0 | 23.64
Comm | 0.16011 | 0.16011 | 0.16011 | 0.0 | 2.38
Output | 0.0040634 | 0.0040634 | 0.0040634 | 0.0 | 0.06
Modify | 4.0145 | 4.0145 | 4.0145 | 0.0 | 59.58
Other | | 0.1735 | | | 2.57
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1352 ave 1352 max 1352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5257 ave 5257 max 5257 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5257
Ave neighs/atom = 0.93875
Ave special neighs/atom = 0.571429
Neighbor list builds = 766
Dangerous builds = 0
# Replace fix rigid and fix langevin with new ones
unfix 1
unfix 3
fix 3 tethers langevin 1.4 1.4 1.0 198450
# Test different integrators for rods
fix 1 rods rigid/nve molecule
800 rigid bodies with 4000 atoms
print "rigid/nve"
rigid/nve
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
5000 1.4280291 5.9106136 7.032254 0.02814128 8.2441024 62.244 62.244 62.244 0.019873502 0.039656784 0.024893554
5100 1.4435659 5.8998386 7.0336823 0.0063929319 7.3089813 62.244 62.244 62.244 0.0089837757 0.0052773116 0.0049177085
5200 1.3970069 5.9117164 7.0089904 0.0065245686 7.289958 62.244 62.244 62.244 0.008502047 0.0043872479 0.0066844108
5300 1.433167 5.8796669 7.0053428 0.0076478538 7.3346825 62.244 62.244 62.244 0.0061384889 0.0070193789 0.0097856935
5400 1.4191626 5.8830864 6.9977626 0.0026371359 7.1113257 62.244 62.244 62.244 0.0024097043 -0.00082200506 0.0063237084
5500 1.409376 5.8753367 6.982326 0.010180815 7.4207427 62.244 62.244 62.244 0.010429709 0.0081711083 0.011941628
5600 1.4005678 5.882485 6.9825559 0.00036705268 6.9983623 62.244 62.244 62.244 -0.0034485466 0.0031079204 0.0014417843
5700 1.4116833 5.8842566 6.9930582 0.00053413233 7.0160595 62.244 62.244 62.244 0.0016669624 -0.0030741941 0.0030096286
5800 1.409035 5.894902 7.0016235 4.7080816e-05 7.003651 62.244 62.244 62.244 0.0018596854 -5.3937508e-05 -0.0016645054
5900 1.4150353 5.8928576 7.004292 0.0063467985 7.2776043 62.244 62.244 62.244 0.0055755751 0.0090839847 0.0043808358
6000 1.4374163 5.8778036 7.0068171 0.0031890481 7.1441472 62.244 62.244 62.244 0.0067647375 0.0015458579 0.0012565488
Loop time of 1.41082 on 1 procs for 1000 steps with 5600 atoms
Performance: 306205.780 tau/day, 708.810 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.149 | 0.149 | 0.149 | 0.0 | 10.56
Bond | 0.053873 | 0.053873 | 0.053873 | 0.0 | 3.82
Neigh | 0.35532 | 0.35532 | 0.35532 | 0.0 | 25.19
Comm | 0.032433 | 0.032433 | 0.032433 | 0.0 | 2.30
Output | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.06
Modify | 0.78447 | 0.78447 | 0.78447 | 0.0 | 55.60
Other | | 0.03491 | | | 2.47
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1347 ave 1347 max 1347 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5592 ave 5592 max 5592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5592
Ave neighs/atom = 0.998571
Ave special neighs/atom = 0.571429
Neighbor list builds = 153
Dangerous builds = 0
unfix 1
fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0
800 rigid bodies with 4000 atoms
print "rigid/nvt"
rigid/nvt
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
6000 1.4374163 5.8778036 7.0068171 -0.0020672233 6.9177963 62.244 62.244 62.244 0.034504923 -0.030001164 -0.010705429
6100 1.4393824 5.8852696 7.0158274 0.0055792227 7.2560855 62.244 62.244 62.244 0.0072602759 0.0074870643 0.0019903278
6200 1.4265711 5.8853532 7.0058484 0.0019366613 7.0892468 62.244 62.244 62.244 -0.0035411799 0.0047319741 0.0046191897
6300 1.4030198 5.8824874 6.9844843 0.0055760353 7.2246052 62.244 62.244 62.244 0.0031273033 0.0080002386 0.005600564
6400 1.3592064 5.8924876 6.9600714 0.0051450348 7.1816321 62.244 62.244 62.244 0.0042848197 0.0044005693 0.0067497155
6500 1.3946028 5.8798014 6.9751872 0.0051168754 7.1955353 62.244 62.244 62.244 0.0020473208 0.0038175566 0.0094857487
6600 1.3652122 5.8985637 6.9708648 0.0065480579 7.2528439 62.244 62.244 62.244 0.0056940621 0.0062242398 0.0077258719
6700 1.3808929 5.9047739 6.9893913 0.0074053719 7.308289 62.244 62.244 62.244 0.0049554161 0.012378296 0.0048824031
6800 1.4140879 5.891133 7.0018233 0.001592636 7.070407 62.244 62.244 62.244 -9.4421917e-05 -0.00029455229 0.0051668821
6900 1.4364121 5.8904988 7.0187235 0.00647853 7.2977086 62.244 62.244 62.244 0.0024458531 0.0073279625 0.0096617742
7000 1.4370567 5.8900758 7.0188069 0.00098705898 7.0613127 62.244 62.244 62.244 0.0024436343 -0.0011032284 0.001620771
Loop time of 1.44111 on 1 procs for 1000 steps with 5600 atoms
Performance: 299769.942 tau/day, 693.912 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.14928 | 0.14928 | 0.14928 | 0.0 | 10.36
Bond | 0.053511 | 0.053511 | 0.053511 | 0.0 | 3.71
Neigh | 0.35946 | 0.35946 | 0.35946 | 0.0 | 24.94
Comm | 0.033026 | 0.033026 | 0.033026 | 0.0 | 2.29
Output | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.06
Modify | 0.80995 | 0.80995 | 0.80995 | 0.0 | 56.20
Other | | 0.03506 | | | 2.43
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1351 ave 1351 max 1351 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5541 ave 5541 max 5541 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5541
Ave neighs/atom = 0.989464
Ave special neighs/atom = 0.571429
Neighbor list builds = 153
Dangerous builds = 0
unfix 1
compute myTemp all temp
fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print "rigid/npt iso"
rigid/npt iso
fix_modify 1 temp myTemp
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
7000 1.4370567 5.8900758 7.0188069 -0.0033603557 6.8740999 62.244 62.244 62.244 -0.094745193 0.10894465 -0.024280521
7100 1.485379 5.864626 7.0313116 0.018625962 7.6475425 57.008236 57.008236 57.008236 0.023222208 0.015549704 0.017105973
7200 1.5367991 5.8157585 7.0228319 0.019179143 7.4580039 50.273593 50.273593 50.273593 0.019479917 0.008906575 0.029150938
7300 1.5692285 5.785208 7.0177529 0.026450106 7.4560147 45.27218 45.27218 45.27218 0.029705272 0.019989987 0.029655059
7400 1.5961415 5.7633541 7.0170377 0.049085262 7.6510208 41.665015 41.665015 41.665015 0.045248259 0.047932005 0.054075524
7500 1.5805951 5.7223115 6.9637843 0.022024393 7.1962354 38.952791 38.952791 38.952791 0.017398546 0.0097043058 0.038970326
7600 1.5679583 5.6928914 6.9244386 0.05023237 7.3717858 36.808633 36.808633 36.808633 0.029561593 0.080716323 0.040419195
7700 1.5214637 5.661404 6.8564322 0.038992847 7.1614257 35.25044 35.25044 35.25044 0.013961981 0.064676103 0.038340457
7800 1.5313649 5.6185256 6.8213307 0.053950562 7.1990319 33.971403 33.971403 33.971403 0.036690654 0.066107903 0.059053129
7900 1.5272701 5.5732963 6.7728851 0.067896988 7.2131774 33.115109 33.115109 33.115109 0.046486851 0.073976177 0.083227936
8000 1.4754162 5.5525858 6.7114461 0.036458901 6.9347086 32.48878 32.48878 32.48878 0.066065978 0.031260775 0.01204995
Loop time of 3.09124 on 1 procs for 1000 steps with 5600 atoms
Performance: 139749.554 tau/day, 323.494 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.38334 | 0.38334 | 0.38334 | 0.0 | 12.40
Bond | 0.079063 | 0.079063 | 0.079063 | 0.0 | 2.56
Neigh | 1.3711 | 1.3711 | 1.3711 | 0.0 | 44.35
Comm | 0.07249 | 0.07249 | 0.07249 | 0.0 | 2.35
Output | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.03
Modify | 1.1412 | 1.1412 | 1.1412 | 0.0 | 36.92
Other | | 0.04324 | | | 1.40
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2922 ave 2922 max 2922 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 24639 ave 24639 max 24639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 24639
Ave neighs/atom = 4.39982
Ave special neighs/atom = 0.571429
Neighbor list builds = 335
Dangerous builds = 0
unfix 1
fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print "rigid/npt x"
rigid/npt x
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.784 | 7.784 | 7.784 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
8000 1.4754162 5.5525858 6.7114461 -0.036273091 6.4893215 32.48878 32.48878 32.48878 -0.12886524 -0.13731772 0.15736368
8100 1.4842494 5.5359706 6.701769 0.040754696 6.9494736 32.246136 32.48878 32.48878 0.0098547221 0.069850343 0.042559024
8200 1.4385513 5.5252007 6.6551057 -0.0053954052 6.6228379 31.729684 32.48878 32.48878 0.029251386 -0.023427626 -0.022009975
8300 1.4426011 5.5073818 6.6404676 0.034683453 6.8437384 31.093797 32.48878 32.48878 0.028287259 0.027455229 0.048307871
8400 1.4194517 5.5015592 6.6164624 0.015869651 6.7074209 30.408624 32.48878 32.48878 0.020129982 0.00586219 0.021616782
8500 1.4584335 5.4424151 6.5879365 0.025786252 6.7324275 29.728548 32.48878 32.48878 0.051564744 0.0046756434 0.021118368
8600 1.4578973 5.4266016 6.5717019 0.061244725 6.9097759 29.286286 32.48878 32.48878 0.08652905 0.052448352 0.044756773
8700 1.4158345 5.4199695 6.5320317 0.076133238 6.9466617 28.894001 32.48878 32.48878 0.078560655 0.077921379 0.071917679
8800 1.4360707 5.3986549 6.5266116 0.05106059 6.7993343 28.337182 32.48878 32.48878 0.030158729 0.080651224 0.042371819
8900 1.424778 5.386975 6.5060619 0.0023828771 6.5185272 27.75397 32.48878 32.48878 -0.026562751 0.0076340254 0.026077357
9000 1.4273004 5.369067 6.490135 0.077698761 6.8879525 27.163833 32.48878 32.48878 0.056923916 0.050917329 0.12525504
Loop time of 3.05599 on 1 procs for 1000 steps with 5600 atoms
Performance: 141361.930 tau/day, 327.227 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.60397 | 0.60397 | 0.60397 | 0.0 | 19.76
Bond | 0.080384 | 0.080384 | 0.080384 | 0.0 | 2.63
Neigh | 1.1078 | 1.1078 | 1.1078 | 0.0 | 36.25
Comm | 0.057267 | 0.057267 | 0.057267 | 0.0 | 1.87
Output | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.03
Modify | 1.1674 | 1.1674 | 1.1674 | 0.0 | 38.20
Other | | 0.03837 | | | 1.26
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 3326 ave 3326 max 3326 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 31301 ave 31301 max 31301 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 31301
Ave neighs/atom = 5.58946
Ave special neighs/atom = 0.571429
Neighbor list builds = 168
Dangerous builds = 0
unfix 1
fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print "rigid/nph iso"
rigid/nph iso
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.787 | 7.787 | 7.787 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
9000 1.4273004 5.369067 6.490135 0.075024718 6.8742614 27.163833 32.48878 32.48878 0.020257355 0.083191009 0.12162579
9100 1.425834 5.3711961 6.4911123 0.045582762 6.7236289 27.13015 32.448495 32.448495 0.047970965 0.045448278 0.043329042
9200 1.4609827 5.3288319 6.4763555 0.072880923 6.8414166 26.96611 32.252298 32.252298 0.053774659 0.093193782 0.071674329
9300 1.448717 5.3331013 6.4709909 0.048446002 6.7095138 26.811748 32.067676 32.067676 0.053340258 0.056657855 0.035339893
9400 1.441683 5.326611 6.4589758 0.014571871 6.5288665 26.578822 31.789089 31.789089 0.043939432 -0.038654064 0.038430244
9500 1.4651641 5.2943716 6.4451796 0.079668782 6.8205296 26.421077 31.600422 31.600422 0.10411792 0.075090335 0.059798087
9600 1.4617024 5.2886327 6.4367216 0.01137432 6.4894218 26.274239 31.424799 31.424799 0.023318055 0.015516795 -0.0047118896
9700 1.4381296 5.2798198 6.4093935 0.030371415 6.5484925 26.173039 31.303761 31.303761 0.05231569 0.025227191 0.013571362
9800 1.4412744 5.2674085 6.3994523 0.076731911 6.7476559 26.092768 31.207754 31.207754 0.05712947 0.077029719 0.096036545
9900 1.4427959 5.2666411 6.39988 0.034570225 6.5551479 26.003248 31.100686 31.100686 0.020955217 0.019879252 0.062876207
10000 1.4337411 5.258442 6.3845688 0.011619021 6.4367617 26.004486 31.102166 31.102166 0.018666906 0.01076669 0.005423467
Loop time of 3.23963 on 1 procs for 1000 steps with 5600 atoms
Performance: 133348.758 tau/day, 308.678 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.71266 | 0.71266 | 0.71266 | 0.0 | 22.00
Bond | 0.0805 | 0.0805 | 0.0805 | 0.0 | 2.48
Neigh | 1.2019 | 1.2019 | 1.2019 | 0.0 | 37.10
Comm | 0.061646 | 0.061646 | 0.061646 | 0.0 | 1.90
Output | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.02
Modify | 1.1436 | 1.1436 | 1.1436 | 0.0 | 35.30
Other | | 0.03849 | | | 1.19
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 3617 ave 3617 max 3617 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 35834 ave 35834 max 35834 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 35834
Ave neighs/atom = 6.39893
Ave special neighs/atom = 0.571429
Neighbor list builds = 162
Dangerous builds = 0
unfix 1
fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 couple xy dilate all
800 rigid bodies with 4000 atoms
print "rigid/nph xy couple"
rigid/nph xy couple
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.793 | 7.793 | 7.793 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
10000 1.4337411 5.258442 6.3845688 0.26156311 7.559515 26.004486 31.102166 31.102166 0.31569183 0.56043401 -0.091436513
10100 1.4450694 5.2429626 6.3779872 0.026397674 6.4966895 26.018016 31.118349 31.102166 0.012890725 0.035887426 0.030414871
10200 1.4603735 5.2471262 6.3941713 0.041496848 6.5804213 25.993694 31.089259 31.102166 0.043043384 0.031851909 0.04959525
10300 1.4434562 5.2268279 6.3605855 0.073867581 6.6874051 25.808018 30.867184 31.102166 0.049265569 0.084151743 0.08818543
10400 1.4391471 5.209772 6.3401449 0.010656841 6.3865593 25.605881 30.625422 31.102166 -0.012411333 -0.014743822 0.059125677
10500 1.4239127 5.2146206 6.3330277 0.08346505 6.689122 25.342982 30.310987 31.102166 0.15420896 0.040839126 0.055347067
10600 1.4524651 5.1794989 6.3203324 -0.025909515 6.2120807 25.079294 29.995608 31.102166 -0.014573849 -0.056558124 -0.0065965719
10700 1.4455577 5.1721256 6.3075337 0.084888991 6.6555495 24.842844 29.712806 31.102166 0.10063515 0.067972312 0.08605951
10800 1.4598996 5.15251 6.2991829 0.11430526 6.7624231 24.700034 29.542001 31.102166 0.12408423 0.12316195 0.095669606
10900 1.4149128 5.1641212 6.2754594 0.045495923 6.4584246 24.605124 29.428485 31.102166 0.10001213 0.053235051 -0.016759411
11000 1.3909637 5.1566933 6.2492208 0.046382806 6.433354 24.446408 29.238657 31.102166 0.091440494 0.0046064525 0.043101472
Loop time of 3.41971 on 1 procs for 1000 steps with 5600 atoms
Performance: 126326.531 tau/day, 292.423 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.78521 | 0.78521 | 0.78521 | 0.0 | 22.96
Bond | 0.080655 | 0.080655 | 0.080655 | 0.0 | 2.36
Neigh | 1.2846 | 1.2846 | 1.2846 | 0.0 | 37.57
Comm | 0.064334 | 0.064334 | 0.064334 | 0.0 | 1.88
Output | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.02
Modify | 1.1651 | 1.1651 | 1.1651 | 0.0 | 34.07
Other | | 0.03903 | | | 1.14
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 3805 ave 3805 max 3805 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 40038 ave 40038 max 40038 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 40038
Ave neighs/atom = 7.14964
Ave special neighs/atom = 0.571429
Neighbor list builds = 162
Dangerous builds = 0
Total wall time: 0:00:22

458
examples/rigid/log.20Apr18.rigid.tnr.g++.4
View File

@ -1,458 +0,0 @@
LAMMPS (20 Apr 2018)
using 1 OpenMP thread(s) per MPI task
# Tethered nanorods
atom_style molecular
read_data data.rigid.tnr
orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122)
1 by 2 by 2 MPI processor grid
reading atoms ...
5600 atoms
scanning bonds ...
1 = max bonds/atom
reading bonds ...
1600 bonds
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
# Specify bond parameters
bond_style fene
bond_coeff 1 30.0 1.5 1.0 1.0
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
# Specify initial velocities
velocity all create 1.4 109345
# Specify rigid components
group rods type 2
4000 atoms in group rods
group tethers subtract all rods
1600 atoms in group tethers
neigh_modify exclude molecule/intra rods delay 0 every 1
# Specify the pair potentials
pair_style lj/cut 2.5
pair_modify shift yes
pair_coeff * * 1.0 1.0 1.122
pair_coeff 2 2 1.0 1.0 2.5
# Specify output
thermo 100
thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz
thermo_modify flush yes lost warn
timestep 0.005
fix 1 rods rigid molecule
800 rigid bodies with 4000 atoms
fix 2 tethers nve
fix 3 all langevin 1.4 1.4 1.0 437624
run 5000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 45 45 45
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, 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) = 7.216 | 7.384 | 7.552 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458
100 1.3999025 5.9707695 7.0703179 0.027293074 8.24564 62.244 62.244 62.244 0.017246307 0.04732529 0.017307624
200 1.4245544 5.9878446 7.1067558 0.0072016369 7.41688 62.244 62.244 62.244 0.0071370801 0.0084066589 0.0060611719
300 1.4212057 5.9942604 7.1105414 0.0023296933 7.210865 62.244 62.244 62.244 -0.0059197015 0.0040269953 0.008881786
400 1.4030116 5.9953214 7.0973119 0.0055751834 7.3373961 62.244 62.244 62.244 -0.0026920847 0.013323321 0.0060943141
500 1.4201338 5.9984777 7.1139168 -0.0018229523 7.035415 62.244 62.244 62.244 -0.0082217102 -0.00047319975 0.0032260529
600 1.425173 5.9902537 7.1096508 0.013367744 7.6853062 62.244 62.244 62.244 0.012971415 0.016298595 0.010833222
700 1.4181225 5.9840752 7.0979345 0.0014999758 7.1625279 62.244 62.244 62.244 -0.0015835387 0.0045967753 0.0014866907
800 1.4084205 5.9778462 7.084085 0.0063728488 7.3585191 62.244 62.244 62.244 0.0036202744 0.005593586 0.0099046859
900 1.3958301 5.9891019 7.0854517 0.0028974454 7.2102244 62.244 62.244 62.244 0.0087724642 0.0014508428 -0.001530971
1000 1.3937374 5.9794855 7.0741916 0.0087158481 7.4495223 62.244 62.244 62.244 0.014424783 0.0034958881 0.0082268735
1100 1.3729162 5.9916252 7.0699773 0.0030451966 7.2011127 62.244 62.244 62.244 0.00084635444 -0.00064448421 0.0089337195
1200 1.4427374 5.9713589 7.1045519 0.0042680608 7.2883474 62.244 62.244 62.244 0.0030884628 0.0031576538 0.0065580658
1300 1.3971469 5.9728674 7.0702514 0.0022809251 7.168475 62.244 62.244 62.244 0.00060902513 -0.00020572386 0.006439474
1400 1.4194118 5.9672631 7.082135 0.012945844 7.6396221 62.244 62.244 62.244 0.0082418827 0.016256336 0.014339314
1500 1.3866472 5.9728382 7.0619753 0.0010642438 7.1078049 62.244 62.244 62.244 0.0020316123 0.0020439035 -0.00088278431
1600 1.4184955 5.9539591 7.0681113 0.0077605409 7.4023036 62.244 62.244 62.244 0.0033721722 0.0057827512 0.014126699
1700 1.3612202 5.9676733 7.0368389 0.0001686213 7.0441002 62.244 62.244 62.244 0.0052525345 0.0007705269 -0.0055171975
1800 1.3641041 5.9521837 7.0236144 0.0057884587 7.2728829 62.244 62.244 62.244 0.0038061044 0.0044032908 0.009155981
1900 1.3594477 5.9646024 7.0323757 0.0044261926 7.2229809 62.244 62.244 62.244 0.0019417448 0.006871542 0.004465291
2000 1.3776971 5.9431816 7.0252888 -0.0012460593 6.9716298 62.244 62.244 62.244 -0.0010913822 0.00098119435 -0.0036279901
2100 1.3986245 5.9509735 7.0495181 0.007520633 7.3733792 62.244 62.244 62.244 0.008359824 0.0075919773 0.0066100978
2200 1.4033594 5.9548158 7.0570794 0.0016804284 7.1294438 62.244 62.244 62.244 -0.001842641 0.0032876741 0.0035962521
2300 1.4048926 5.9444129 7.0478808 0.0062444035 7.3167836 62.244 62.244 62.244 0.004383569 0.0065720464 0.007777595
2400 1.4044043 5.9370822 7.0401666 0.0034562836 7.1890046 62.244 62.244 62.244 0.0068959298 0.0041111713 -0.00063825028
2500 1.4200762 5.9359254 7.0513193 0.002831965 7.1732722 62.244 62.244 62.244 -0.00030414188 0.0039571831 0.0048428539
2600 1.3876469 5.9249124 7.0148347 -0.0017777223 6.9382806 62.244 62.244 62.244 -0.00047616388 -0.0025484917 -0.0023085112
2700 1.4099941 5.916763 7.0242378 0.0070716262 7.3287634 62.244 62.244 62.244 0.012628756 0.0053812867 0.0032048357
2800 1.4444643 5.9283432 7.0628925 0.0019400019 7.1464348 62.244 62.244 62.244 0.0014895075 0.0046367395 -0.0003062412
2900 1.3902832 5.9152516 7.0072446 -0.0021662211 6.9139606 62.244 62.244 62.244 -0.0012374413 -0.00056403267 -0.0046971892
3000 1.3711706 5.922146 6.999127 0.011101505 7.4771914 62.244 62.244 62.244 0.011063833 0.012093025 0.010147658
3100 1.3569137 5.9171753 6.9829583 -0.0028266781 6.861233 62.244 62.244 62.244 -0.0069507246 0.001008439 -0.0025377485
3200 1.4004275 5.905939 7.0058998 0.005439464 7.2401395 62.244 62.244 62.244 0.010352181 0.0057594129 0.00020679783
3300 1.3641217 5.9145275 6.985972 -0.0027212797 6.8687855 62.244 62.244 62.244 -0.00065933477 -0.0057712994 -0.0017332048
3400 1.3868722 5.9059546 6.9952684 0.0092591181 7.3939939 62.244 62.244 62.244 0.010690872 0.01075251 0.0063339724
3500 1.3939168 5.8992292 6.9940762 0.0074340103 7.3142071 62.244 62.244 62.244 0.010137319 0.0044252681 0.0077394433
3600 1.3982507 5.921946 7.020197 0.0056794467 7.2647712 62.244 62.244 62.244 0.0023367139 0.0080592038 0.0066424225
3700 1.4019908 5.9059954 7.007184 0.0065915246 7.291035 62.244 62.244 62.244 0.0049554227 0.010827006 0.0039921455
3800 1.3960735 5.9020788 6.9986197 0.0027763543 7.1181779 62.244 62.244 62.244 -0.0015907599 0.0025861989 0.007333624
3900 1.4352827 5.8986213 7.025959 0.0034983366 7.1766079 62.244 62.244 62.244 0.0030418079 0.002773833 0.0046793689
4000 1.4121839 5.9079032 7.017098 0.0050464926 7.2344152 62.244 62.244 62.244 0.0045546986 0.0064116168 0.0041731626
4100 1.3989613 5.9082377 7.0070468 0.00042898744 7.0255203 62.244 62.244 62.244 0.0025736361 0.0025182434 -0.0038049172
4200 1.3998851 5.8998106 6.9993454 0.0042770066 7.1835262 62.244 62.244 62.244 0.0013728904 0.0064694548 0.0049886746
4300 1.4076016 5.9044534 7.0100491 0.0066777871 7.2976147 62.244 62.244 62.244 0.0073579039 0.0048129651 0.0078624924
4400 1.3948857 5.9101851 7.0057931 0.0013429373 7.063624 62.244 62.244 62.244 -0.00084288143 0.0061856571 -0.0013139638
4500 1.4356157 5.8855608 7.01316 -0.0013707942 6.9541295 62.244 62.244 62.244 -0.0018523205 -0.0050195956 0.0027595334
4600 1.4148397 5.8957564 7.0070372 0.0072212968 7.318008 62.244 62.244 62.244 0.011376867 0.0074399971 0.0028470263
4700 1.3695106 5.8936708 6.969348 0.0017509017 7.0447471 62.244 62.244 62.244 -0.0061975951 0.0044076775 0.0070426225
4800 1.4142735 5.8887578 6.9995939 0.0081923232 7.35238 62.244 62.244 62.244 0.013343877 0.0054560473 0.0057770449
4900 1.4300042 5.8867398 7.0099315 0.0070875112 7.3151411 62.244 62.244 62.244 0.0080416381 0.0042409901 0.0089799056
5000 1.4286039 5.8964609 7.0185527 -0.003158533 6.8825368 62.244 62.244 62.244 0.0024975808 -0.0097503027 -0.0022228771
Loop time of 3.4608 on 4 procs for 5000 steps with 5600 atoms
Performance: 624133.913 tau/day, 1444.754 timesteps/s
98.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.083226 | 0.13336 | 0.18611 | 13.0 | 3.85
Bond | 0.045169 | 0.066142 | 0.087486 | 7.8 | 1.91
Neigh | 0.57772 | 0.57997 | 0.58211 | 0.3 | 16.76
Comm | 0.19402 | 0.26217 | 0.32776 | 12.2 | 7.58
Output | 0.0027087 | 0.0035715 | 0.0041978 | 0.9 | 0.10
Modify | 2.1223 | 2.2156 | 2.2842 | 4.2 | 64.02
Other | | 0.2 | | | 5.78
Nlocal: 1400 ave 1844 max 907 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 642 ave 714 max 581 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs: 1307.25 ave 1883 max 682 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 5229
Ave neighs/atom = 0.93375
Ave special neighs/atom = 0.571429
Neighbor list builds = 762
Dangerous builds = 0
# Replace fix rigid and fix langevin with new ones
unfix 1
unfix 3
fix 3 tethers langevin 1.4 1.4 1.0 198450
# Test different integrators for rods
fix 1 rods rigid/nve molecule
800 rigid bodies with 4000 atoms
print "rigid/nve"
rigid/nve
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
5000 1.4286039 5.8964609 7.0185527 -0.017900244 6.2477142 62.244 62.244 62.244 -0.017934885 -0.027283526 -0.0084823215
5100 1.4251274 5.887521 7.0068821 0.0066290394 7.2923486 62.244 62.244 62.244 0.0033173534 0.0056467845 0.01092298
5200 1.4246222 5.8928547 7.0118192 -0.00025763331 7.0007247 62.244 62.244 62.244 -0.001891953 -0.0031121381 0.0042311911
5300 1.3905023 5.9024119 6.994577 0.0026824588 7.1100918 62.244 62.244 62.244 0.003106008 0.0040692376 0.00087213068
5400 1.4139617 5.8906493 7.0012405 0.003175173 7.137973 62.244 62.244 62.244 0.0034546577 0.003858524 0.0022123373
5500 1.4160473 5.8891813 7.0014106 0.0032907848 7.1431217 62.244 62.244 62.244 0.0014909385 0.0067546452 0.0016267707
5600 1.4185962 5.8932473 7.0074786 0.013015823 7.5679792 62.244 62.244 62.244 0.011297248 0.011426835 0.016323387
5700 1.4115847 5.892193 7.0009171 0.0080660065 7.3482637 62.244 62.244 62.244 0.0096534077 0.004127271 0.010417341
5800 1.3920238 5.8874957 6.9808558 0.0087013878 7.3555639 62.244 62.244 62.244 0.0070865796 0.0093328615 0.0096847223
5900 1.389416 5.8996657 6.9909775 0.0053218583 7.2201528 62.244 62.244 62.244 0.0050547275 0.0054113274 0.0054995198
6000 1.4079053 5.8795437 6.9853779 0.0066005053 7.2696156 62.244 62.244 62.244 0.0087434104 0.0013589366 0.0096991689
Loop time of 0.793224 on 4 procs for 1000 steps with 5600 atoms
Performance: 544612.641 tau/day, 1260.677 timesteps/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.018101 | 0.036068 | 0.051689 | 7.6 | 4.55
Bond | 0.0083735 | 0.013206 | 0.017318 | 3.6 | 1.66
Neigh | 0.12864 | 0.1293 | 0.13002 | 0.1 | 16.30
Comm | 0.037184 | 0.056407 | 0.077999 | 7.4 | 7.11
Output | 0.00048971 | 0.00072509 | 0.00083923 | 0.0 | 0.09
Modify | 0.49526 | 0.51293 | 0.52997 | 2.2 | 64.66
Other | | 0.04459 | | | 5.62
Nlocal: 1400 ave 1844 max 884 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 713.5 ave 818 max 656 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Neighs: 1315 ave 1956 max 573 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 5260
Ave neighs/atom = 0.939286
Ave special neighs/atom = 0.571429
Neighbor list builds = 156
Dangerous builds = 0
unfix 1
fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0
800 rigid bodies with 4000 atoms
print "rigid/nvt"
rigid/nvt
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
6000 1.4079053 5.8795437 6.9853779 0.010184208 7.4239406 62.244 62.244 62.244 0.0015995549 0.064769849 -0.035816779
6100 1.4031886 5.8721732 6.9743027 0.0039601 7.1448365 62.244 62.244 62.244 0.0019177243 0.0048575488 0.005105027
6200 1.4078378 5.8813987 6.9871798 -0.0019043091 6.9051745 62.244 62.244 62.244 -0.0012543967 -0.0035545317 -0.00090399881
6300 1.3898748 5.8818577 6.97353 0.0050781011 7.1922083 62.244 62.244 62.244 0.0037642013 0.0035169519 0.0079531499
6400 1.3901345 5.8620878 6.953964 -0.0013161864 6.897285 62.244 62.244 62.244 0.0024166375 -0.0023907165 -0.0039744801
6500 1.3990792 5.8647534 6.9636551 0.0025190902 7.0721348 62.244 62.244 62.244 0.003080505 -0.00072200043 0.0051987659
6600 1.3802747 5.8639204 6.9480523 0.0030906745 7.0811461 62.244 62.244 62.244 0.0041979458 0.0059358092 -0.00086173155
6700 1.392968 5.8692368 6.9633385 0.00060394401 6.9893462 62.244 62.244 62.244 0.0037955666 0.00058857296 -0.0025723075
6800 1.4139599 5.8777321 6.9883218 0.0064457022 7.2658932 62.244 62.244 62.244 0.0066202313 0.0077537688 0.0049631066
6900 1.3913822 5.8914016 6.9842578 0.0012411779 7.0377066 62.244 62.244 62.244 -0.0029791199 0.0027656154 0.0039370381
7000 1.4203244 5.8676225 6.9832112 0.0053040447 7.2116194 62.244 62.244 62.244 0.0024159021 0.0053958945 0.0081003375
Loop time of 0.812983 on 4 procs for 1000 steps with 5600 atoms
Performance: 531376.713 tau/day, 1230.039 timesteps/s
98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.020489 | 0.038507 | 0.054352 | 7.9 | 4.74
Bond | 0.0086164 | 0.013153 | 0.017908 | 3.5 | 1.62
Neigh | 0.13205 | 0.13275 | 0.13353 | 0.1 | 16.33
Comm | 0.039251 | 0.05774 | 0.079146 | 7.7 | 7.10
Output | 0.00057149 | 0.00076026 | 0.00087905 | 0.0 | 0.09
Modify | 0.51332 | 0.52873 | 0.54512 | 2.1 | 65.04
Other | | 0.04134 | | | 5.09
Nlocal: 1400 ave 1861 max 953 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 732.5 ave 799 max 634 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs: 1478.5 ave 2087 max 852 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 5914
Ave neighs/atom = 1.05607
Ave special neighs/atom = 0.571429
Neighbor list builds = 154
Dangerous builds = 0
unfix 1
compute myTemp all temp
fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print "rigid/npt iso"
rigid/npt iso
fix_modify 1 temp myTemp
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
7000 1.4203244 5.8676225 6.9832112 -0.040722281 5.2295869 62.244 62.244 62.244 -0.12474488 0.041369653 -0.038791619
7100 1.4820526 5.8454198 7.0094927 0.013935005 7.4687465 56.934813 56.934813 56.934813 0.011753675 0.011015866 0.019035475
7200 1.5504398 5.8024995 7.0202869 0.023075447 7.5454178 50.323226 50.323226 50.323226 0.02128889 0.024383628 0.023553823
7300 1.5422614 5.7803177 6.9916814 0.022398755 7.3670099 45.442117 45.442117 45.442117 0.011815608 0.027421849 0.027958808
7400 1.5762224 5.7500188 6.988057 0.044637382 7.5673845 41.732187 41.732187 41.732187 0.045858714 0.035776277 0.052277154
7500 1.5734284 5.7222605 6.9581042 0.029862564 7.2743396 38.996336 38.996336 38.996336 0.024440229 0.034455527 0.030691934
7600 1.5572312 5.6929606 6.9160823 0.050216724 7.366563 36.898208 36.898208 36.898208 0.059366814 0.056376093 0.034907266
7700 1.5225653 5.659289 6.8551824 0.042054552 7.1814902 35.15611 35.15611 35.15611 0.043735305 0.039349247 0.043079104
7800 1.5081978 5.629903 6.8145116 0.057013188 7.2106251 33.885255 33.885255 33.885255 0.055017894 0.053733429 0.062288242
7900 1.4721367 5.5821237 6.7384082 0.067262555 7.1645957 32.860322 32.860322 32.860322 0.097134972 0.066643481 0.03800921
8000 1.4710105 5.5302806 6.6856805 0.054118027 7.0029681 32.020862 32.020862 32.020862 0.039052412 0.059044234 0.064257435
Loop time of 1.47728 on 4 procs for 1000 steps with 5600 atoms
Performance: 292430.022 tau/day, 676.921 timesteps/s
98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.064968 | 0.10073 | 0.1395 | 10.5 | 6.82
Bond | 0.014031 | 0.019927 | 0.02572 | 3.7 | 1.35
Neigh | 0.52043 | 0.52145 | 0.52214 | 0.1 | 35.30
Comm | 0.069327 | 0.11344 | 0.15499 | 11.3 | 7.68
Output | 0.00045276 | 0.00050163 | 0.00058174 | 0.0 | 0.03
Modify | 0.65598 | 0.67559 | 0.69898 | 2.4 | 45.73
Other | | 0.04563 | | | 3.09
Nlocal: 1400 ave 1711 max 1074 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 1617 ave 1748 max 1514 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Neighs: 6221.75 ave 8875 max 3829 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 24887
Ave neighs/atom = 4.44411
Ave special neighs/atom = 0.571429
Neighbor list builds = 340
Dangerous builds = 0
unfix 1
fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print "rigid/npt x"
rigid/npt x
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.227 | 7.408 | 7.596 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
8000 1.4710105 5.5302806 6.6856805 0.19181859 7.81029 32.020862 32.020862 32.020862 0.26866704 0.14123342 0.16555531
8100 1.47531 5.5300767 6.6888537 0.072844262 7.1138998 31.868578 32.020862 32.020862 0.090224787 0.062332105 0.065975895
8200 1.448408 5.51143 6.6490768 0.069870568 7.0519422 31.491082 32.020862 32.020862 0.087940256 0.058037199 0.063634249
8300 1.4057002 5.4923673 6.5964694 0.065508742 6.9688194 31.043742 32.020862 32.020862 0.079268242 0.048811269 0.068446714
8400 1.3991297 5.4626242 6.5615657 -0.017027709 6.4660067 30.650474 32.020862 32.020862 0.0088006578 -0.001632039 -0.058251747
8500 1.4126457 5.4676374 6.5771949 0.012615987 6.6471389 30.279686 32.020862 32.020862 0.010145607 0.017449486 0.010252867
8600 1.4250925 5.4367644 6.5560982 0.057260287 6.8682646 29.775194 32.020862 32.020862 0.05660339 0.10551068 0.0096667873
8700 1.4259617 5.431439 6.5514555 0.060058224 6.8743509 29.36374 32.020862 32.020862 0.059243843 0.040552126 0.080378702
8800 1.4336545 5.3949149 6.5209738 0.052324111 6.7965365 28.763424 32.020862 32.020862 0.02607362 0.067534725 0.063363987
8900 1.4228767 5.3718196 6.489413 0.04039784 6.6975045 28.133143 32.020862 32.020862 0.038493401 0.059136317 0.023563801
9000 1.3840335 5.3851579 6.4722421 0.055356171 6.7513156 27.534332 32.020862 32.020862 0.067391117 0.061540537 0.03713686
Loop time of 1.41644 on 4 procs for 1000 steps with 5600 atoms
Performance: 304989.819 tau/day, 705.995 timesteps/s
98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.111 | 0.15928 | 0.20768 | 11.1 | 11.25
Bond | 0.014816 | 0.020169 | 0.024592 | 3.1 | 1.42
Neigh | 0.40146 | 0.40175 | 0.40221 | 0.0 | 28.36
Comm | 0.063586 | 0.11635 | 0.16698 | 14.1 | 8.21
Output | 0.00045538 | 0.00050312 | 0.00063586 | 0.0 | 0.04
Modify | 0.66405 | 0.67875 | 0.69575 | 1.6 | 47.92
Other | | 0.03963 | | | 2.80
Nlocal: 1400 ave 1641 max 1120 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 1593.5 ave 1674 max 1480 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs: 7766.25 ave 10004 max 5618 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 31065
Ave neighs/atom = 5.54732
Ave special neighs/atom = 0.571429
Neighbor list builds = 168
Dangerous builds = 0
unfix 1
fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print "rigid/nph iso"
rigid/nph iso
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.228 | 7.409 | 7.596 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
9000 1.3840335 5.3851579 6.4722421 0.16503405 7.3042475 27.534332 32.020862 32.020862 0.18505216 0.10781406 0.20223595
9100 1.3884253 5.3614209 6.4519546 -0.00091586458 6.4474179 27.373411 31.83372 31.83372 0.022761165 -0.0041100422 -0.021398716
9200 1.420492 5.3303864 6.4461068 0.059143817 6.7274082 27.005021 31.405303 31.405303 0.083033013 0.062389471 0.032008967
9300 1.4715513 5.2993502 6.4551749 -0.0012173753 6.4496031 26.66115 31.005402 31.005402 3.6757409e-05 -0.035942133 0.03225325
9400 1.446323 5.2997487 6.4357579 0.089723486 6.8324557 26.355721 30.650205 30.650205 0.074549411 0.091827859 0.10279319
9500 1.4429552 5.2778071 6.4111711 0.074185245 6.7328342 26.184941 30.451597 30.451597 0.081909739 0.072238574 0.068407422
9600 1.4570864 5.2601352 6.4045984 0.0580315 6.6544318 26.122769 30.379295 30.379295 0.060115487 0.027228888 0.086750125
9700 1.4421488 5.2741205 6.4068511 0.044711738 6.5981759 26.069954 30.317874 30.317874 0.093367845 0.025219144 0.015548226
9800 1.4305027 5.2831767 6.4067599 0.064007051 6.6787519 26.009567 30.247648 30.247648 0.1207317 0.021857174 0.049432283
9900 1.4457473 5.2513943 6.3869514 0.016264617 6.4551575 25.895064 30.114487 30.114487 0.055652525 0.015908352 -0.022767026
10000 1.4739193 5.2108898 6.3685744 0.066079547 6.6416503 25.768894 29.967759 29.967759 0.059174033 0.048716715 0.090347892
Loop time of 1.47405 on 4 procs for 1000 steps with 5600 atoms
Performance: 293069.938 tau/day, 678.403 timesteps/s
98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.14109 | 0.19261 | 0.2429 | 10.7 | 13.07
Bond | 0.015511 | 0.020164 | 0.023957 | 2.5 | 1.37
Neigh | 0.43698 | 0.43723 | 0.43759 | 0.0 | 29.66
Comm | 0.064379 | 0.1184 | 0.17429 | 14.5 | 8.03
Output | 0.00053048 | 0.00056964 | 0.00067139 | 0.0 | 0.04
Modify | 0.65413 | 0.66598 | 0.68039 | 1.3 | 45.18
Other | | 0.0391 | | | 2.65
Nlocal: 1400 ave 1629 max 1159 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 1760.25 ave 1871 max 1635 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs: 9467.75 ave 11967 max 6712 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 37871
Ave neighs/atom = 6.76268
Ave special neighs/atom = 0.571429
Neighbor list builds = 163
Dangerous builds = 0
unfix 1
fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 couple xy dilate all
800 rigid bodies with 4000 atoms
print "rigid/nph xy couple"
rigid/nph xy couple
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.229 | 7.413 | 7.597 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
10000 1.4739193 5.2108898 6.3685744 0.15675952 7.0163882 25.768894 29.967759 29.967759 0.15485552 -0.045372029 0.36079506
10100 1.450711 5.2108741 6.3503298 0.0083383764 6.3849239 25.819477 30.026584 29.967759 0.0025039775 -0.0028716599 0.025382812
10200 1.4627819 5.2187046 6.3676414 0.031215755 6.4961258 25.717327 29.907789 29.967759 0.04657158 0.0023172248 0.044758461
10300 1.4689915 5.2231223 6.3769364 0.094530779 6.7645053 25.667024 29.84929 29.967759 0.10402187 0.089461211 0.090109255
10400 1.465366 5.211321 6.3622875 0.057765151 6.5976168 25.585426 29.754396 29.967759 0.025724468 0.03148259 0.1160884
10500 1.4206144 5.2096595 6.325476 0.029618225 6.4439115 25.348314 29.478648 29.967759 0.016757876 -0.021974627 0.094071428
10600 1.4490516 5.1686358 6.3067882 0.10186675 6.705618 25.082174 29.169143 29.967759 0.13985672 0.13649813 0.029245401
10700 1.42637 5.1516578 6.271995 0.12577606 6.7554051 24.851151 28.900476 29.967759 0.099699897 0.11678127 0.16084703
10800 1.4675204 5.1334029 6.2860615 0.054610838 6.494291 24.752517 28.78577 29.967759 0.018006539 0.090588468 0.055237507
10900 1.4312627 5.1332052 6.2573854 -0.0020120377 6.2496947 24.782913 28.821119 29.967759 -0.0035770106 0.047436898 -0.049896
11000 1.3986074 5.1272068 6.225738 0.045641244 6.3993661 24.72401 28.752618 29.967759 0.052336235 0.073561738 0.011025759
Loop time of 1.50406 on 4 procs for 1000 steps with 5600 atoms
Performance: 287222.965 tau/day, 664.868 timesteps/s
98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.16856 | 0.21287 | 0.26569 | 9.4 | 14.15
Bond | 0.016815 | 0.020397 | 0.023304 | 1.9 | 1.36
Neigh | 0.44152 | 0.44161 | 0.44172 | 0.0 | 29.36
Comm | 0.067729 | 0.1232 | 0.16886 | 13.0 | 8.19
Output | 0.00045419 | 0.00048572 | 0.0005734 | 0.0 | 0.03
Modify | 0.6568 | 0.66799 | 0.6841 | 1.3 | 44.41
Other | | 0.0375 | | | 2.49
Nlocal: 1400 ave 1605 max 1229 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Nghost: 1859 ave 1964 max 1718 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs: 10208.2 ave 13091 max 7670 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Total # of neighbors = 40833
Ave neighs/atom = 7.29161
Ave special neighs/atom = 0.571429
Neighbor list builds = 160
Dangerous builds = 0
Total wall time: 0:00:10

62
examples/rigid/log.20Apr18.rigid.atomfile.g++.4 → examples/rigid/log.27Nov18.rigid.atomfile.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -10,7 +10,7 @@ pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 2 by 2 MPI processor grid
1 by 1 by 1 MPI processor grid
reading atoms ...
81 atoms
@ -106,7 +106,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.174 | 4.455 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.109 | 4.109 | 4.109 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
@ -160,8 +160,8 @@ Step Temp E_pair E_mol TotEng Press
2450 16738.464 -0.0023259756 0 5269.514 14.510746
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
2550 16738.581 -0.044940117 0 5269.5085 14.510315
2600 16738.427 -7.9722854e-05 0 5269.5046 14.510657
2650 16733.017 1.705148 0 5269.5067 14.596295
2600 16738.427 -7.972284e-05 0 5269.5046 14.510657
2650 16733.017 1.7051479 0 5269.5067 14.596295
2700 16738.761 -0.10614946 0 5269.5038 14.499584
2750 16733.973 1.4038179 0 5269.5064 14.598107
2800 16738.585 -0.046813448 0 5269.5076 14.511073
@ -169,7 +169,7 @@ Step Temp E_pair E_mol TotEng Press
2900 16738.465 -0.0026252725 0 5269.514 14.510277
2950 16738.476 -0.0082220764 0 5269.512 14.510223
3000 16738.66 -0.071284779 0 5269.507 14.509758
3050 16715.332 7.2419351 0 5269.476 14.870305
3050 16715.332 7.2419352 0 5269.476 14.870305
3100 16653.226 26.818761 0 5269.5009 14.496764
3150 16739.351 -0.30690375 0 5269.4886 13.643904
3200 16733.238 1.6025328 0 5269.4737 12.016934
@ -179,7 +179,7 @@ Step Temp E_pair E_mol TotEng Press
3400 16738.543 -0.042215005 0 5269.4991 12.092809
3450 16738.591 -0.059327511 0 5269.4972 12.092536
3500 16738.759 -0.11761245 0 5269.4918 12.09203
3550 16713.405 7.846062 0 5269.4737 12.389816
3550 16713.405 7.8460621 0 5269.4737 12.389816
3600 16734.939 1.0821936 0 5269.4891 12.173591
3650 16738.808 -0.13663194 0 5269.4882 12.027009
3700 16738.602 -0.070934368 0 5269.4889 12.025288
@ -277,8 +277,8 @@ Step Temp E_pair E_mol TotEng Press
8300 16738.471 0 0 5269.5187 12.011719
8350 16738.472 0 0 5269.5189 12.011723
8400 16738.472 0 0 5269.519 12.01172
8450 16738.473 -0.00039690664 0 5269.5189 12.011706
8500 16738.481 -0.0034646803 0 5269.5182 12.011643
8450 16738.473 -0.00039690666 0 5269.5189 12.011706
8500 16738.481 -0.0034646804 0 5269.5182 12.011643
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
8600 16738.474 -0.00076532811 0 5269.5189 12.011681
8650 16738.474 0 0 5269.5197 12.011699
@ -298,38 +298,38 @@ Step Temp E_pair E_mol TotEng Press
9350 16738.48 0 0 5269.5214 12.011744
9400 16738.48 0 0 5269.5215 12.011732
9450 16738.48 0 0 5269.5216 12.011715
9500 16738.481 -0.00037652437 0 5269.5216 12.011692
9550 16738.493 -0.0053156159 0 5269.5203 12.011611
9600 16738.549 -0.026814369 0 5269.5163 12.011415
9500 16738.481 -0.00037652434 0 5269.5216 12.011692
9550 16738.493 -0.005315616 0 5269.5203 12.011611
9600 16738.549 -0.026814368 0 5269.5163 12.011415
9650 16738.765 -0.10191523 0 5269.5092 12.011013
9700 16735.041 1.0589887 0 5269.4979 12.062708
9750 16738.013 0.135501 0 5269.5101 11.407245
9800 16738.512 -0.011620329 0 5269.5201 11.394973
9850 16738.489 -0.00067270548 0 5269.5237 11.395098
9900 16738.489 -0.00024984569 0 5269.5242 11.395084
9700 16735.041 1.0589885 0 5269.4979 12.062708
9750 16738.013 0.13550123 0 5269.5101 11.407245
9800 16738.512 -0.011620328 0 5269.5201 11.394974
9850 16738.489 -0.00067270523 0 5269.5237 11.395098
9900 16738.489 -0.00024984554 0 5269.5242 11.395085
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
Loop time of 0.191483 on 4 procs for 10000 steps with 81 atoms
Loop time of 0.153749 on 1 procs for 10000 steps with 81 atoms
Performance: 451214.099 tau/day, 52223.854 timesteps/s
96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 561955.786 tau/day, 65041.179 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0024264 | 0.0036595 | 0.0042815 | 1.2 | 1.91
Neigh | 0.011347 | 0.012011 | 0.013367 | 0.7 | 6.27
Comm | 0.081701 | 0.083476 | 0.087947 | 0.9 | 43.59
Output | 0.0042565 | 0.0045614 | 0.0053556 | 0.7 | 2.38
Modify | 0.075719 | 0.078165 | 0.080737 | 0.7 | 40.82
Other | | 0.009611 | | | 5.02
Pair | 0.0098538 | 0.0098538 | 0.0098538 | 0.0 | 6.41
Neigh | 0.040308 | 0.040308 | 0.040308 | 0.0 | 26.22
Comm | 0.013034 | 0.013034 | 0.013034 | 0.0 | 8.48
Output | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 1.12
Modify | 0.083709 | 0.083709 | 0.083709 | 0.0 | 54.45
Other | | 0.005123 | | | 3.33
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 27.25 ave 48 max 13 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 84 ave 84 max 84 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0

52
examples/rigid/log.20Apr18.rigid.atomfile.g++.1 → examples/rigid/log.27Nov18.rigid.atomfile.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -10,7 +10,7 @@ pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 1 by 1 MPI processor grid
1 by 2 by 2 MPI processor grid
reading atoms ...
81 atoms
@ -106,7 +106,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.109 | 4.109 | 4.109 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.174 | 4.455 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
@ -160,7 +160,7 @@ Step Temp E_pair E_mol TotEng Press
2450 16738.464 -0.0023259756 0 5269.514 14.510746
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
2550 16738.581 -0.044940117 0 5269.5085 14.510315
2600 16738.427 -7.9722839e-05 0 5269.5046 14.510657
2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657
2650 16733.017 1.705148 0 5269.5067 14.596295
2700 16738.761 -0.10614946 0 5269.5038 14.499584
2750 16733.973 1.4038179 0 5269.5064 14.598107
@ -182,7 +182,7 @@ Step Temp E_pair E_mol TotEng Press
3550 16713.405 7.846062 0 5269.4737 12.389816
3600 16734.939 1.0821936 0 5269.4891 12.173591
3650 16738.808 -0.13663194 0 5269.4882 12.027009
3700 16738.602 -0.070934367 0 5269.4889 12.025288
3700 16738.602 -0.070934368 0 5269.4889 12.025288
3750 16737.731 0.20706557 0 5269.4927 12.061948
3800 16738.578 -0.05582043 0 5269.4965 12.035665
3850 16738.471 -0.016307928 0 5269.5024 12.035302
@ -278,7 +278,7 @@ Step Temp E_pair E_mol TotEng Press
8350 16738.472 0 0 5269.5189 12.011723
8400 16738.472 0 0 5269.519 12.01172
8450 16738.473 -0.00039690663 0 5269.5189 12.011706
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
8500 16738.481 -0.0034646803 0 5269.5182 12.011643
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
8600 16738.474 -0.00076532813 0 5269.5189 12.011681
8650 16738.474 0 0 5269.5197 12.011699
@ -299,37 +299,37 @@ Step Temp E_pair E_mol TotEng Press
9400 16738.48 0 0 5269.5215 12.011732
9450 16738.48 0 0 5269.5216 12.011715
9500 16738.481 -0.00037652438 0 5269.5216 12.011692
9550 16738.493 -0.0053156162 0 5269.5203 12.011611
9550 16738.493 -0.0053156163 0 5269.5203 12.011611
9600 16738.549 -0.026814371 0 5269.5163 12.011415
9650 16738.765 -0.10191523 0 5269.5092 12.011013
9700 16735.041 1.0589893 0 5269.4979 12.062708
9750 16738.013 0.13550102 0 5269.5101 11.407246
9800 16738.512 -0.011620328 0 5269.5201 11.394974
9850 16738.489 -0.00067270521 0 5269.5237 11.395098
9900 16738.489 -0.00024984561 0 5269.5242 11.395085
9700 16735.041 1.0589894 0 5269.4979 12.062708
9750 16738.013 0.13550109 0 5269.5101 11.407246
9800 16738.512 -0.011620327 0 5269.5201 11.394974
9850 16738.489 -0.00067270507 0 5269.5237 11.395098
9900 16738.489 -0.00024984555 0 5269.5242 11.395085
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
Loop time of 0.140447 on 1 procs for 10000 steps with 81 atoms
Loop time of 0.202963 on 4 procs for 10000 steps with 81 atoms
Performance: 615179.112 tau/day, 71201.286 timesteps/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 425693.239 tau/day, 49270.051 timesteps/s
89.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.010351 | 0.010351 | 0.010351 | 0.0 | 7.37
Neigh | 0.036597 | 0.036597 | 0.036597 | 0.0 | 26.06
Comm | 0.0092356 | 0.0092356 | 0.0092356 | 0.0 | 6.58
Output | 0.0023856 | 0.0023856 | 0.0023856 | 0.0 | 1.70
Modify | 0.07586 | 0.07586 | 0.07586 | 0.0 | 54.01
Other | | 0.006017 | | | 4.28
Pair | 0.0025978 | 0.0033882 | 0.0042055 | 1.0 | 1.67
Neigh | 0.012025 | 0.013416 | 0.01623 | 1.4 | 6.61
Comm | 0.080375 | 0.087468 | 0.090782 | 1.4 | 43.10
Output | 0.0031407 | 0.0039954 | 0.0065427 | 2.3 | 1.97
Modify | 0.086613 | 0.087285 | 0.087619 | 0.1 | 43.01
Other | | 0.00741 | | | 3.65
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 84 ave 84 max 84 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 27.25 ave 48 max 13 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0

62
examples/rigid/log.20Apr18.rigid.atomvar.g++.4 → examples/rigid/log.27Nov18.rigid.atomvar.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -10,7 +10,7 @@ pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 2 by 2 MPI processor grid
1 by 1 by 1 MPI processor grid
reading atoms ...
81 atoms
@ -106,7 +106,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.955 | 4.049 | 4.33 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.984 | 3.984 | 3.984 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
@ -160,8 +160,8 @@ Step Temp E_pair E_mol TotEng Press
2450 16738.464 -0.0023259756 0 5269.514 14.510746
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
2550 16738.581 -0.044940117 0 5269.5085 14.510315
2600 16738.427 -7.9722854e-05 0 5269.5046 14.510657
2650 16733.017 1.705148 0 5269.5067 14.596295
2600 16738.427 -7.972284e-05 0 5269.5046 14.510657
2650 16733.017 1.7051479 0 5269.5067 14.596295
2700 16738.761 -0.10614946 0 5269.5038 14.499584
2750 16733.973 1.4038179 0 5269.5064 14.598107
2800 16738.585 -0.046813448 0 5269.5076 14.511073
@ -169,7 +169,7 @@ Step Temp E_pair E_mol TotEng Press
2900 16738.465 -0.0026252725 0 5269.514 14.510277
2950 16738.476 -0.0082220764 0 5269.512 14.510223
3000 16738.66 -0.071284779 0 5269.507 14.509758
3050 16715.332 7.2419351 0 5269.476 14.870305
3050 16715.332 7.2419352 0 5269.476 14.870305
3100 16653.226 26.818761 0 5269.5009 14.496764
3150 16739.351 -0.30690375 0 5269.4886 13.643904
3200 16733.238 1.6025328 0 5269.4737 12.016934
@ -179,7 +179,7 @@ Step Temp E_pair E_mol TotEng Press
3400 16738.543 -0.042215005 0 5269.4991 12.092809
3450 16738.591 -0.059327511 0 5269.4972 12.092536
3500 16738.759 -0.11761245 0 5269.4918 12.09203
3550 16713.405 7.846062 0 5269.4737 12.389816
3550 16713.405 7.8460621 0 5269.4737 12.389816
3600 16734.939 1.0821936 0 5269.4891 12.173591
3650 16738.808 -0.13663194 0 5269.4882 12.027009
3700 16738.602 -0.070934368 0 5269.4889 12.025288
@ -277,8 +277,8 @@ Step Temp E_pair E_mol TotEng Press
8300 16738.471 0 0 5269.5187 12.011719
8350 16738.472 0 0 5269.5189 12.011723
8400 16738.472 0 0 5269.519 12.01172
8450 16738.473 -0.00039690664 0 5269.5189 12.011706
8500 16738.481 -0.0034646803 0 5269.5182 12.011643
8450 16738.473 -0.00039690666 0 5269.5189 12.011706
8500 16738.481 -0.0034646804 0 5269.5182 12.011643
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
8600 16738.474 -0.00076532811 0 5269.5189 12.011681
8650 16738.474 0 0 5269.5197 12.011699
@ -298,38 +298,38 @@ Step Temp E_pair E_mol TotEng Press
9350 16738.48 0 0 5269.5214 12.011744
9400 16738.48 0 0 5269.5215 12.011732
9450 16738.48 0 0 5269.5216 12.011715
9500 16738.481 -0.00037652437 0 5269.5216 12.011692
9550 16738.493 -0.0053156159 0 5269.5203 12.011611
9600 16738.549 -0.026814369 0 5269.5163 12.011415
9500 16738.481 -0.00037652434 0 5269.5216 12.011692
9550 16738.493 -0.005315616 0 5269.5203 12.011611
9600 16738.549 -0.026814368 0 5269.5163 12.011415
9650 16738.765 -0.10191523 0 5269.5092 12.011013
9700 16735.041 1.0589887 0 5269.4979 12.062708
9750 16738.013 0.135501 0 5269.5101 11.407245
9800 16738.512 -0.011620329 0 5269.5201 11.394973
9850 16738.489 -0.00067270548 0 5269.5237 11.395098
9900 16738.489 -0.00024984569 0 5269.5242 11.395084
9700 16735.041 1.0589885 0 5269.4979 12.062708
9750 16738.013 0.13550123 0 5269.5101 11.407245
9800 16738.512 -0.011620328 0 5269.5201 11.394974
9850 16738.489 -0.00067270523 0 5269.5237 11.395098
9900 16738.489 -0.00024984554 0 5269.5242 11.395085
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
Loop time of 0.202733 on 4 procs for 10000 steps with 81 atoms
Loop time of 0.15622 on 1 procs for 10000 steps with 81 atoms
Performance: 426175.966 tau/day, 49325.922 timesteps/s
96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 553065.489 tau/day, 64012.209 timesteps/s
95.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0025222 | 0.0037088 | 0.0044038 | 1.2 | 1.83
Neigh | 0.01135 | 0.012003 | 0.013654 | 0.9 | 5.92
Comm | 0.088217 | 0.089948 | 0.091659 | 0.4 | 44.37
Output | 0.0044014 | 0.0047023 | 0.0055132 | 0.7 | 2.32
Modify | 0.080218 | 0.082638 | 0.084872 | 0.6 | 40.76
Other | | 0.009733 | | | 4.80
Pair | 0.0098181 | 0.0098181 | 0.0098181 | 0.0 | 6.28
Neigh | 0.040912 | 0.040912 | 0.040912 | 0.0 | 26.19
Comm | 0.013111 | 0.013111 | 0.013111 | 0.0 | 8.39
Output | 0.0016305 | 0.0016305 | 0.0016305 | 0.0 | 1.04
Modify | 0.085361 | 0.085361 | 0.085361 | 0.0 | 54.64
Other | | 0.005387 | | | 3.45
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 27.25 ave 48 max 13 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 84 ave 84 max 84 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0

52
examples/rigid/log.20Apr18.rigid.atomvar.g++.1 → examples/rigid/log.27Nov18.rigid.atomvar.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -10,7 +10,7 @@ pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 1 by 1 MPI processor grid
1 by 2 by 2 MPI processor grid
reading atoms ...
81 atoms
@ -106,7 +106,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.984 | 3.984 | 3.984 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.955 | 4.049 | 4.33 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
@ -160,7 +160,7 @@ Step Temp E_pair E_mol TotEng Press
2450 16738.464 -0.0023259756 0 5269.514 14.510746
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
2550 16738.581 -0.044940117 0 5269.5085 14.510315
2600 16738.427 -7.9722839e-05 0 5269.5046 14.510657
2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657
2650 16733.017 1.705148 0 5269.5067 14.596295
2700 16738.761 -0.10614946 0 5269.5038 14.499584
2750 16733.973 1.4038179 0 5269.5064 14.598107
@ -182,7 +182,7 @@ Step Temp E_pair E_mol TotEng Press
3550 16713.405 7.846062 0 5269.4737 12.389816
3600 16734.939 1.0821936 0 5269.4891 12.173591
3650 16738.808 -0.13663194 0 5269.4882 12.027009
3700 16738.602 -0.070934367 0 5269.4889 12.025288
3700 16738.602 -0.070934368 0 5269.4889 12.025288
3750 16737.731 0.20706557 0 5269.4927 12.061948
3800 16738.578 -0.05582043 0 5269.4965 12.035665
3850 16738.471 -0.016307928 0 5269.5024 12.035302
@ -278,7 +278,7 @@ Step Temp E_pair E_mol TotEng Press
8350 16738.472 0 0 5269.5189 12.011723
8400 16738.472 0 0 5269.519 12.01172
8450 16738.473 -0.00039690663 0 5269.5189 12.011706
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
8500 16738.481 -0.0034646803 0 5269.5182 12.011643
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
8600 16738.474 -0.00076532813 0 5269.5189 12.011681
8650 16738.474 0 0 5269.5197 12.011699
@ -299,37 +299,37 @@ Step Temp E_pair E_mol TotEng Press
9400 16738.48 0 0 5269.5215 12.011732
9450 16738.48 0 0 5269.5216 12.011715
9500 16738.481 -0.00037652438 0 5269.5216 12.011692
9550 16738.493 -0.0053156162 0 5269.5203 12.011611
9550 16738.493 -0.0053156163 0 5269.5203 12.011611
9600 16738.549 -0.026814371 0 5269.5163 12.011415
9650 16738.765 -0.10191523 0 5269.5092 12.011013
9700 16735.041 1.0589893 0 5269.4979 12.062708
9750 16738.013 0.13550102 0 5269.5101 11.407246
9800 16738.512 -0.011620328 0 5269.5201 11.394974
9850 16738.489 -0.00067270521 0 5269.5237 11.395098
9900 16738.489 -0.00024984561 0 5269.5242 11.395085
9700 16735.041 1.0589894 0 5269.4979 12.062708
9750 16738.013 0.13550109 0 5269.5101 11.407246
9800 16738.512 -0.011620327 0 5269.5201 11.394974
9850 16738.489 -0.00067270507 0 5269.5237 11.395098
9900 16738.489 -0.00024984555 0 5269.5242 11.395085
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
Loop time of 0.139024 on 1 procs for 10000 steps with 81 atoms
Loop time of 0.199799 on 4 procs for 10000 steps with 81 atoms
Performance: 621477.474 tau/day, 71930.263 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 432434.078 tau/day, 50050.241 timesteps/s
91.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.010292 | 0.010292 | 0.010292 | 0.0 | 7.40
Neigh | 0.036968 | 0.036968 | 0.036968 | 0.0 | 26.59
Comm | 0.0091348 | 0.0091348 | 0.0091348 | 0.0 | 6.57
Output | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 1.73
Modify | 0.074017 | 0.074017 | 0.074017 | 0.0 | 53.24
Other | | 0.006207 | | | 4.46
Pair | 0.002665 | 0.0034567 | 0.0040557 | 0.9 | 1.73
Neigh | 0.012185 | 0.013168 | 0.014083 | 0.8 | 6.59
Comm | 0.079331 | 0.082804 | 0.084927 | 0.7 | 41.44
Output | 0.0031595 | 0.0039212 | 0.0061827 | 2.1 | 1.96
Modify | 0.088465 | 0.090202 | 0.091938 | 0.4 | 45.15
Other | | 0.006247 | | | 3.13
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 84 ave 84 max 84 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 27.25 ave 48 max 13 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0

62
examples/rigid/log.20Apr18.rigid.early.g++.4 → examples/rigid/log.27Nov18.rigid.early.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -9,7 +9,7 @@ pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 2 by 2 MPI processor grid
1 by 1 by 1 MPI processor grid
reading atoms ...
81 atoms
@ -105,7 +105,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.95 | 4.044 | 4.326 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
@ -159,8 +159,8 @@ Step Temp E_pair E_mol TotEng Press
2450 16738.464 -0.0023259756 0 5269.514 14.510746
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
2550 16738.581 -0.044940117 0 5269.5085 14.510315
2600 16738.427 -7.9722854e-05 0 5269.5046 14.510657
2650 16733.017 1.705148 0 5269.5067 14.596295
2600 16738.427 -7.972284e-05 0 5269.5046 14.510657
2650 16733.017 1.7051479 0 5269.5067 14.596295
2700 16738.761 -0.10614946 0 5269.5038 14.499584
2750 16733.973 1.4038179 0 5269.5064 14.598107
2800 16738.585 -0.046813448 0 5269.5076 14.511073
@ -168,7 +168,7 @@ Step Temp E_pair E_mol TotEng Press
2900 16738.465 -0.0026252725 0 5269.514 14.510277
2950 16738.476 -0.0082220764 0 5269.512 14.510223
3000 16738.66 -0.071284779 0 5269.507 14.509758
3050 16715.332 7.2419351 0 5269.476 14.870305
3050 16715.332 7.2419352 0 5269.476 14.870305
3100 16653.226 26.818761 0 5269.5009 14.496764
3150 16739.351 -0.30690375 0 5269.4886 13.643904
3200 16733.238 1.6025328 0 5269.4737 12.016934
@ -178,7 +178,7 @@ Step Temp E_pair E_mol TotEng Press
3400 16738.543 -0.042215005 0 5269.4991 12.092809
3450 16738.591 -0.059327511 0 5269.4972 12.092536
3500 16738.759 -0.11761245 0 5269.4918 12.09203
3550 16713.405 7.846062 0 5269.4737 12.389816
3550 16713.405 7.8460621 0 5269.4737 12.389816
3600 16734.939 1.0821936 0 5269.4891 12.173591
3650 16738.808 -0.13663194 0 5269.4882 12.027009
3700 16738.602 -0.070934368 0 5269.4889 12.025288
@ -276,8 +276,8 @@ Step Temp E_pair E_mol TotEng Press
8300 16738.471 0 0 5269.5187 12.011719
8350 16738.472 0 0 5269.5189 12.011723
8400 16738.472 0 0 5269.519 12.01172
8450 16738.473 -0.00039690664 0 5269.5189 12.011706
8500 16738.481 -0.0034646803 0 5269.5182 12.011643
8450 16738.473 -0.00039690666 0 5269.5189 12.011706
8500 16738.481 -0.0034646804 0 5269.5182 12.011643
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
8600 16738.474 -0.00076532811 0 5269.5189 12.011681
8650 16738.474 0 0 5269.5197 12.011699
@ -297,38 +297,38 @@ Step Temp E_pair E_mol TotEng Press
9350 16738.48 0 0 5269.5214 12.011744
9400 16738.48 0 0 5269.5215 12.011732
9450 16738.48 0 0 5269.5216 12.011715
9500 16738.481 -0.00037652437 0 5269.5216 12.011692
9550 16738.493 -0.0053156159 0 5269.5203 12.011611
9600 16738.549 -0.026814369 0 5269.5163 12.011415
9500 16738.481 -0.00037652434 0 5269.5216 12.011692
9550 16738.493 -0.005315616 0 5269.5203 12.011611
9600 16738.549 -0.026814368 0 5269.5163 12.011415
9650 16738.765 -0.10191523 0 5269.5092 12.011013
9700 16735.041 1.0589887 0 5269.4979 12.062708
9750 16738.013 0.135501 0 5269.5101 11.407245
9800 16738.512 -0.011620329 0 5269.5201 11.394973
9850 16738.489 -0.00067270548 0 5269.5237 11.395098
9900 16738.489 -0.00024984569 0 5269.5242 11.395084
9700 16735.041 1.0589885 0 5269.4979 12.062708
9750 16738.013 0.13550123 0 5269.5101 11.407245
9800 16738.512 -0.011620328 0 5269.5201 11.394974
9850 16738.489 -0.00067270523 0 5269.5237 11.395098
9900 16738.489 -0.00024984554 0 5269.5242 11.395085
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
Loop time of 0.170899 on 4 procs for 10000 steps with 81 atoms
Loop time of 0.152593 on 1 procs for 10000 steps with 81 atoms
Performance: 505560.431 tau/day, 58513.939 timesteps/s
96.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 566210.692 tau/day, 65533.645 timesteps/s
96.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0024047 | 0.0038016 | 0.0044513 | 1.3 | 2.22
Neigh | 0.011313 | 0.012043 | 0.013355 | 0.7 | 7.05
Comm | 0.066761 | 0.069035 | 0.071617 | 0.7 | 40.40
Output | 0.0038884 | 0.0041398 | 0.0048923 | 0.7 | 2.42
Modify | 0.071143 | 0.072567 | 0.074478 | 0.4 | 42.46
Other | | 0.009313 | | | 5.45
Pair | 0.0098324 | 0.0098324 | 0.0098324 | 0.0 | 6.44
Neigh | 0.040376 | 0.040376 | 0.040376 | 0.0 | 26.46
Comm | 0.012246 | 0.012246 | 0.012246 | 0.0 | 8.03
Output | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 1.05
Modify | 0.083605 | 0.083605 | 0.083605 | 0.0 | 54.79
Other | | 0.00493 | | | 3.23
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 27.25 ave 48 max 13 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 84 ave 84 max 84 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0

52
examples/rigid/log.20Apr18.rigid.early.g++.1 → examples/rigid/log.27Nov18.rigid.early.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -9,7 +9,7 @@ pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 1 by 1 MPI processor grid
1 by 2 by 2 MPI processor grid
reading atoms ...
81 atoms
@ -105,7 +105,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.95 | 4.044 | 4.326 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
@ -159,7 +159,7 @@ Step Temp E_pair E_mol TotEng Press
2450 16738.464 -0.0023259756 0 5269.514 14.510746
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
2550 16738.581 -0.044940117 0 5269.5085 14.510315
2600 16738.427 -7.9722839e-05 0 5269.5046 14.510657
2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657
2650 16733.017 1.705148 0 5269.5067 14.596295
2700 16738.761 -0.10614946 0 5269.5038 14.499584
2750 16733.973 1.4038179 0 5269.5064 14.598107
@ -181,7 +181,7 @@ Step Temp E_pair E_mol TotEng Press
3550 16713.405 7.846062 0 5269.4737 12.389816
3600 16734.939 1.0821936 0 5269.4891 12.173591
3650 16738.808 -0.13663194 0 5269.4882 12.027009
3700 16738.602 -0.070934367 0 5269.4889 12.025288
3700 16738.602 -0.070934368 0 5269.4889 12.025288
3750 16737.731 0.20706557 0 5269.4927 12.061948
3800 16738.578 -0.05582043 0 5269.4965 12.035665
3850 16738.471 -0.016307928 0 5269.5024 12.035302
@ -277,7 +277,7 @@ Step Temp E_pair E_mol TotEng Press
8350 16738.472 0 0 5269.5189 12.011723
8400 16738.472 0 0 5269.519 12.01172
8450 16738.473 -0.00039690663 0 5269.5189 12.011706
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
8500 16738.481 -0.0034646803 0 5269.5182 12.011643
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
8600 16738.474 -0.00076532813 0 5269.5189 12.011681
8650 16738.474 0 0 5269.5197 12.011699
@ -298,37 +298,37 @@ Step Temp E_pair E_mol TotEng Press
9400 16738.48 0 0 5269.5215 12.011732
9450 16738.48 0 0 5269.5216 12.011715
9500 16738.481 -0.00037652438 0 5269.5216 12.011692
9550 16738.493 -0.0053156162 0 5269.5203 12.011611
9550 16738.493 -0.0053156163 0 5269.5203 12.011611
9600 16738.549 -0.026814371 0 5269.5163 12.011415
9650 16738.765 -0.10191523 0 5269.5092 12.011013
9700 16735.041 1.0589893 0 5269.4979 12.062708
9750 16738.013 0.13550102 0 5269.5101 11.407246
9800 16738.512 -0.011620328 0 5269.5201 11.394974
9850 16738.489 -0.00067270521 0 5269.5237 11.395098
9900 16738.489 -0.00024984561 0 5269.5242 11.395085
9700 16735.041 1.0589894 0 5269.4979 12.062708
9750 16738.013 0.13550109 0 5269.5101 11.407246
9800 16738.512 -0.011620327 0 5269.5201 11.394974
9850 16738.489 -0.00067270507 0 5269.5237 11.395098
9900 16738.489 -0.00024984555 0 5269.5242 11.395085
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
Loop time of 0.142284 on 1 procs for 10000 steps with 81 atoms
Loop time of 0.198859 on 4 procs for 10000 steps with 81 atoms
Performance: 607236.588 tau/day, 70282.013 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 434479.274 tau/day, 50286.953 timesteps/s
91.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.010693 | 0.010693 | 0.010693 | 0.0 | 7.52
Neigh | 0.037908 | 0.037908 | 0.037908 | 0.0 | 26.64
Comm | 0.0087049 | 0.0087049 | 0.0087049 | 0.0 | 6.12
Output | 0.0025849 | 0.0025849 | 0.0025849 | 0.0 | 1.82
Modify | 0.076329 | 0.076329 | 0.076329 | 0.0 | 53.65
Other | | 0.006064 | | | 4.26
Pair | 0.002526 | 0.0034331 | 0.0041001 | 1.0 | 1.73
Neigh | 0.012097 | 0.013092 | 0.013992 | 0.8 | 6.58
Comm | 0.075266 | 0.07972 | 0.084679 | 1.2 | 40.09
Output | 0.0030892 | 0.0043746 | 0.0081537 | 3.3 | 2.20
Modify | 0.088037 | 0.091924 | 0.095021 | 0.9 | 46.23
Other | | 0.006316 | | | 3.18
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 84 ave 84 max 84 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 27.25 ave 48 max 13 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0

62
examples/rigid/log.20Apr18.rigid.g++.4 → examples/rigid/log.27Nov18.rigid.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -9,7 +9,7 @@ pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 2 by 2 MPI processor grid
1 by 1 by 1 MPI processor grid
reading atoms ...
81 atoms
@ -103,7 +103,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.95 | 4.044 | 4.326 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
@ -157,8 +157,8 @@ Step Temp E_pair E_mol TotEng Press
2450 16738.464 -0.0023259756 0 5269.514 14.510746
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
2550 16738.581 -0.044940117 0 5269.5085 14.510315
2600 16738.427 -7.9722854e-05 0 5269.5046 14.510657
2650 16733.017 1.705148 0 5269.5067 14.596295
2600 16738.427 -7.972284e-05 0 5269.5046 14.510657
2650 16733.017 1.7051479 0 5269.5067 14.596295
2700 16738.761 -0.10614946 0 5269.5038 14.499584
2750 16733.973 1.4038179 0 5269.5064 14.598107
2800 16738.585 -0.046813448 0 5269.5076 14.511073
@ -166,7 +166,7 @@ Step Temp E_pair E_mol TotEng Press
2900 16738.465 -0.0026252725 0 5269.514 14.510277
2950 16738.476 -0.0082220764 0 5269.512 14.510223
3000 16738.66 -0.071284779 0 5269.507 14.509758
3050 16715.332 7.2419351 0 5269.476 14.870305
3050 16715.332 7.2419352 0 5269.476 14.870305
3100 16653.226 26.818761 0 5269.5009 14.496764
3150 16739.351 -0.30690375 0 5269.4886 13.643904
3200 16733.238 1.6025328 0 5269.4737 12.016934
@ -176,7 +176,7 @@ Step Temp E_pair E_mol TotEng Press
3400 16738.543 -0.042215005 0 5269.4991 12.092809
3450 16738.591 -0.059327511 0 5269.4972 12.092536
3500 16738.759 -0.11761245 0 5269.4918 12.09203
3550 16713.405 7.846062 0 5269.4737 12.389816
3550 16713.405 7.8460621 0 5269.4737 12.389816
3600 16734.939 1.0821936 0 5269.4891 12.173591
3650 16738.808 -0.13663194 0 5269.4882 12.027009
3700 16738.602 -0.070934368 0 5269.4889 12.025288
@ -274,8 +274,8 @@ Step Temp E_pair E_mol TotEng Press
8300 16738.471 0 0 5269.5187 12.011719
8350 16738.472 0 0 5269.5189 12.011723
8400 16738.472 0 0 5269.519 12.01172
8450 16738.473 -0.00039690664 0 5269.5189 12.011706
8500 16738.481 -0.0034646803 0 5269.5182 12.011643
8450 16738.473 -0.00039690666 0 5269.5189 12.011706
8500 16738.481 -0.0034646804 0 5269.5182 12.011643
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
8600 16738.474 -0.00076532811 0 5269.5189 12.011681
8650 16738.474 0 0 5269.5197 12.011699
@ -295,38 +295,38 @@ Step Temp E_pair E_mol TotEng Press
9350 16738.48 0 0 5269.5214 12.011744
9400 16738.48 0 0 5269.5215 12.011732
9450 16738.48 0 0 5269.5216 12.011715
9500 16738.481 -0.00037652437 0 5269.5216 12.011692
9550 16738.493 -0.0053156159 0 5269.5203 12.011611
9600 16738.549 -0.026814369 0 5269.5163 12.011415
9500 16738.481 -0.00037652434 0 5269.5216 12.011692
9550 16738.493 -0.005315616 0 5269.5203 12.011611
9600 16738.549 -0.026814368 0 5269.5163 12.011415
9650 16738.765 -0.10191523 0 5269.5092 12.011013
9700 16735.041 1.0589887 0 5269.4979 12.062708
9750 16738.013 0.135501 0 5269.5101 11.407245
9800 16738.512 -0.011620329 0 5269.5201 11.394973
9850 16738.489 -0.00067270548 0 5269.5237 11.395098
9900 16738.489 -0.00024984569 0 5269.5242 11.395084
9700 16735.041 1.0589885 0 5269.4979 12.062708
9750 16738.013 0.13550123 0 5269.5101 11.407245
9800 16738.512 -0.011620328 0 5269.5201 11.394974
9850 16738.489 -0.00067270523 0 5269.5237 11.395098
9900 16738.489 -0.00024984554 0 5269.5242 11.395085
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
Loop time of 0.194532 on 4 procs for 10000 steps with 81 atoms
Loop time of 0.152143 on 1 procs for 10000 steps with 81 atoms
Performance: 444142.918 tau/day, 51405.430 timesteps/s
96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 567885.005 tau/day, 65727.431 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0025368 | 0.003831 | 0.0045376 | 1.2 | 1.97
Neigh | 0.011299 | 0.012014 | 0.013005 | 0.6 | 6.18
Comm | 0.081939 | 0.084112 | 0.087817 | 0.8 | 43.24
Output | 0.0044608 | 0.0047221 | 0.0053811 | 0.6 | 2.43
Modify | 0.078212 | 0.080219 | 0.082467 | 0.7 | 41.24
Other | | 0.009634 | | | 4.95
Pair | 0.0097773 | 0.0097773 | 0.0097773 | 0.0 | 6.43
Neigh | 0.040602 | 0.040602 | 0.040602 | 0.0 | 26.69
Comm | 0.012049 | 0.012049 | 0.012049 | 0.0 | 7.92
Output | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 1.06
Modify | 0.083104 | 0.083104 | 0.083104 | 0.0 | 54.62
Other | | 0.004994 | | | 3.28
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 27.25 ave 48 max 13 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 84 ave 84 max 84 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0

52
examples/rigid/log.20Apr18.rigid.g++.1 → examples/rigid/log.27Nov18.rigid.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -9,7 +9,7 @@ pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 1 by 1 MPI processor grid
1 by 2 by 2 MPI processor grid
reading atoms ...
81 atoms
@ -103,7 +103,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.95 | 4.044 | 4.326 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
@ -157,7 +157,7 @@ Step Temp E_pair E_mol TotEng Press
2450 16738.464 -0.0023259756 0 5269.514 14.510746
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
2550 16738.581 -0.044940117 0 5269.5085 14.510315
2600 16738.427 -7.9722839e-05 0 5269.5046 14.510657
2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657
2650 16733.017 1.705148 0 5269.5067 14.596295
2700 16738.761 -0.10614946 0 5269.5038 14.499584
2750 16733.973 1.4038179 0 5269.5064 14.598107
@ -179,7 +179,7 @@ Step Temp E_pair E_mol TotEng Press
3550 16713.405 7.846062 0 5269.4737 12.389816
3600 16734.939 1.0821936 0 5269.4891 12.173591
3650 16738.808 -0.13663194 0 5269.4882 12.027009
3700 16738.602 -0.070934367 0 5269.4889 12.025288
3700 16738.602 -0.070934368 0 5269.4889 12.025288
3750 16737.731 0.20706557 0 5269.4927 12.061948
3800 16738.578 -0.05582043 0 5269.4965 12.035665
3850 16738.471 -0.016307928 0 5269.5024 12.035302
@ -275,7 +275,7 @@ Step Temp E_pair E_mol TotEng Press
8350 16738.472 0 0 5269.5189 12.011723
8400 16738.472 0 0 5269.519 12.01172
8450 16738.473 -0.00039690663 0 5269.5189 12.011706
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
8500 16738.481 -0.0034646803 0 5269.5182 12.011643
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
8600 16738.474 -0.00076532813 0 5269.5189 12.011681
8650 16738.474 0 0 5269.5197 12.011699
@ -296,37 +296,37 @@ Step Temp E_pair E_mol TotEng Press
9400 16738.48 0 0 5269.5215 12.011732
9450 16738.48 0 0 5269.5216 12.011715
9500 16738.481 -0.00037652438 0 5269.5216 12.011692
9550 16738.493 -0.0053156162 0 5269.5203 12.011611
9550 16738.493 -0.0053156163 0 5269.5203 12.011611
9600 16738.549 -0.026814371 0 5269.5163 12.011415
9650 16738.765 -0.10191523 0 5269.5092 12.011013
9700 16735.041 1.0589893 0 5269.4979 12.062708
9750 16738.013 0.13550102 0 5269.5101 11.407246
9800 16738.512 -0.011620328 0 5269.5201 11.394974
9850 16738.489 -0.00067270521 0 5269.5237 11.395098
9900 16738.489 -0.00024984561 0 5269.5242 11.395085
9700 16735.041 1.0589894 0 5269.4979 12.062708
9750 16738.013 0.13550109 0 5269.5101 11.407246
9800 16738.512 -0.011620327 0 5269.5201 11.394974
9850 16738.489 -0.00067270507 0 5269.5237 11.395098
9900 16738.489 -0.00024984555 0 5269.5242 11.395085
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
Loop time of 0.155936 on 1 procs for 10000 steps with 81 atoms
Loop time of 0.201762 on 4 procs for 10000 steps with 81 atoms
Performance: 554075.151 tau/day, 64129.068 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 428226.262 tau/day, 49563.225 timesteps/s
89.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.013007 | 0.013007 | 0.013007 | 0.0 | 8.34
Neigh | 0.041885 | 0.041885 | 0.041885 | 0.0 | 26.86
Comm | 0.0094752 | 0.0094752 | 0.0094752 | 0.0 | 6.08
Output | 0.002636 | 0.002636 | 0.002636 | 0.0 | 1.69
Modify | 0.082249 | 0.082249 | 0.082249 | 0.0 | 52.75
Other | | 0.006683 | | | 4.29
Pair | 0.0025356 | 0.0033935 | 0.0042305 | 1.0 | 1.68
Neigh | 0.012009 | 0.012959 | 0.015092 | 1.1 | 6.42
Comm | 0.07666 | 0.086213 | 0.092506 | 2.0 | 42.73
Output | 0.0032623 | 0.0052034 | 0.011 | 4.6 | 2.58
Modify | 0.084815 | 0.087869 | 0.089999 | 0.6 | 43.55
Other | | 0.006125 | | | 3.04
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 84 ave 84 max 84 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 27.25 ave 48 max 13 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0

226
examples/rigid/log.20Apr18.rigid.nve.early.g++.1 → examples/rigid/log.27Nov18.rigid.nve.early.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -202,126 +202,126 @@ Step Temp E_pair E_mol TotEng Press
4600 16738.425 0 0 5269.5042 12.383376
4650 16738.404 -0.0014438316 0 5269.4961 12.383299
4700 16738.444 -0.024020551 0 5269.4862 12.382975
4750 16738.49 -0.048521421 0 5269.4761 12.385777
4800 16735.057 1.0347219 0 5269.4786 12.43543
4850 16735.441 0.92650928 0 5269.4913 12.418653
4900 16723.839 4.5908971 0 5269.5033 13.410103
4950 16738.531 -0.021537669 0 5269.5159 13.089982
5000 16738.45 -0.0042589693 0 5269.5077 13.090062
5050 16738.409 -0.00024692474 0 5269.4987 13.090038
4750 16738.49 -0.04852143 0 5269.4761 12.385777
4800 16735.057 1.0347216 0 5269.4786 12.43543
4850 16735.441 0.92650925 0 5269.4913 12.418653
4900 16723.839 4.5908974 0 5269.5033 13.410103
4950 16738.531 -0.02153767 0 5269.5159 13.089982
5000 16738.45 -0.0042589697 0 5269.5077 13.090062
5050 16738.409 -0.00024692476 0 5269.4987 13.090038
5100 16738.404 0 0 5269.4976 13.090032
5150 16738.421 0 0 5269.5029 13.090073
5200 16738.44 0 0 5269.5087 13.090119
5250 16738.448 -0.0012793921 0 5269.5102 13.090114
5300 16738.456 -0.0064376397 0 5269.5075 13.090026
5350 16738.479 -0.020383842 0 5269.5007 13.089898
5400 16735.845 0.79889481 0 5269.4909 13.136244
5450 16735.558 0.87619898 0 5269.4778 12.324482
5500 16711.494 8.47243 0 5269.4984 12.65658
5550 16454.525 89.074845 0 5269.2031 16.996503
5600 16713.084 7.9801091 0 5269.5065 13.774971
5650 16738.676 -0.079987812 0 5269.5033 13.168292
5700 16446.281 91.866085 0 5269.399 23.764658
5750 16738.549 -0.039869082 0 5269.5034 13.378117
5800 16738.487 -0.014994464 0 5269.5086 13.378394
5850 16738.466 -0.0051267378 0 5269.512 13.378555
5900 16738.462 -0.0043689966 0 5269.5113 13.378568
5950 16738.528 -0.032727396 0 5269.5039 13.378192
6000 16702.774 10.969422 0 5269.2502 13.788847
6050 16682.271 17.483217 0 5269.3092 13.353098
6100 16738.508 -0.028838289 0 5269.5016 12.521077
6150 16738.425 -0.0067595568 0 5269.4974 12.521216
6200 16738.401 -0.0011499904 0 5269.4955 12.521247
6250 16738.455 0 0 5269.5136 12.521403
6300 16738.523 0 0 5269.5352 12.521573
6350 16738.503 0 0 5269.5287 12.521525
6400 16738.427 0 0 5269.5047 12.521337
6450 16738.399 0 0 5269.496 12.521268
6500 16738.425 0 0 5269.5042 12.521331
6550 16738.441 0 0 5269.5093 12.521372
6600 16738.42 0 0 5269.5025 12.521319
6650 16738.398 0 0 5269.4957 12.521266
6700 16738.435 0 0 5269.5074 12.521355
6750 16738.505 0 0 5269.5293 12.521527
6800 16738.508 0 0 5269.5303 12.521536
6850 16738.446 0 0 5269.5108 12.521384
6900 16738.414 0 0 5269.5009 12.521306
6950 16738.432 0 0 5269.5063 12.521348
7000 16738.444 0 0 5269.5102 12.521378
7050 16738.421 0 0 5269.5029 12.521322
7100 16738.393 0 0 5269.4941 12.521253
7150 16738.419 0 0 5269.5022 12.521315
7200 16738.489 0 0 5269.5244 12.521489
7250 16738.505 0 0 5269.5293 12.521528
7300 16738.443 0 0 5269.5098 12.521376
7350 16738.404 0 0 5269.4976 12.521281
7400 16738.43 0 0 5269.5058 12.521343
7450 16738.461 0 0 5269.5156 12.521421
7500 16738.447 0 0 5269.5109 12.521385
7550 16738.407 0 0 5269.4986 12.521288
7600 16738.412 0 0 5269.5002 12.5213
7650 16738.478 0 0 5269.5208 12.52146
7700 16738.51 0 0 5269.5309 12.521541
7750 16738.454 0 0 5269.5135 12.521405
7800 16738.398 0 0 5269.4958 12.521267
7850 16738.407 -0.0002118068 0 5269.4982 12.521283
7900 16738.441 -0.00021679441 0 5269.509 12.521366
7950 16738.446 -0.00023847865 0 5269.5107 12.52138
8000 16738.423 0 0 5269.5035 12.521326
8050 16738.423 0 0 5269.5034 12.521325
8100 16738.478 -0.00069624411 0 5269.52 12.521447
8150 16738.523 -0.0040058094 0 5269.531 12.521494
8200 16738.486 -0.0092298399 0 5269.5142 12.521327
8250 16738.458 -0.023189572 0 5269.4914 12.521008
8300 16738.513 -0.045847775 0 5269.4861 12.520773
8350 16723.734 4.5722877 0 5269.4516 12.849562
8400 16738.466 -0.020202622 0 5269.497 12.835807
8450 16738.437 -0.012822209 0 5269.4952 12.829975
8500 16738.408 -0.001683355 0 5269.4972 12.8301
8550 16738.464 -0.00097382251 0 5269.5155 12.830254
8600 16738.669 -0.050581166 0 5269.5304 12.829973
8650 15918.256 250.07455 0 5261.3774 24.539208
8700 16738.446 0.00084613367 0 5269.5116 10.591358
8750 16738.472 -0.010145611 0 5269.5089 10.590277
8800 16738.468 0 0 5269.5176 10.590497
8850 16738.508 0 0 5269.5303 10.590596
8900 16738.509 0 0 5269.5306 10.590599
8950 16738.496 0 0 5269.5266 10.590568
9000 16738.477 0 0 5269.5204 10.59052
9050 16738.455 0 0 5269.5135 10.590465
9100 16738.477 0 0 5269.5205 10.590519
9150 16738.512 0 0 5269.5315 10.590606
9200 16738.502 0 0 5269.5285 10.590583
9250 16738.493 0 0 5269.5254 10.590559
9300 16738.482 0 0 5269.522 10.590532
9350 16738.46 0 0 5269.5151 10.590478
9400 16738.48 0 0 5269.5216 10.590528
9450 16738.509 0 0 5269.5306 10.590599
9500 16738.49 0 0 5269.5247 10.590554
9550 16738.484 0 0 5269.5226 10.590536
9600 16738.483 0 0 5269.5223 10.590534
9650 16738.464 0 0 5269.5165 10.590489
9700 16738.484 0 0 5269.5228 10.590537
9750 16738.507 0 0 5269.53 10.590595
9800 16738.482 0 0 5269.522 10.590532
9850 16738.478 0 0 5269.5207 10.590521
9900 16738.487 -0.00030979882 0 5269.5233 10.590538
9950 16738.476 -0.00095967357 0 5269.5193 10.590496
10000 16738.494 -0.00062714625 0 5269.5253 10.590548
Loop time of 0.166298 on 1 procs for 10000 steps with 81 atoms
5250 16738.448 -0.001279392 0 5269.5102 13.090114
5300 16738.456 -0.0064376391 0 5269.5075 13.090026
5350 16738.479 -0.020383841 0 5269.5007 13.089897
5400 16735.845 0.7988947 0 5269.4909 13.136244
5450 16735.558 0.87620022 0 5269.4778 12.324482
5500 16711.494 8.4724178 0 5269.4984 12.656579
5550 16454.525 89.074815 0 5269.2031 16.996503
5600 16713.084 7.9801418 0 5269.5065 13.774979
5650 16738.676 -0.079987748 0 5269.5033 13.168297
5700 16446.281 91.866085 0 5269.399 23.764663
5750 16738.549 -0.039869084 0 5269.5034 13.378122
5800 16738.487 -0.014994478 0 5269.5086 13.378399
5850 16738.466 -0.0051267616 0 5269.512 13.37856
5900 16738.462 -0.0043690142 0 5269.5113 13.378573
5950 16738.528 -0.032727415 0 5269.5039 13.378197
6000 16702.774 10.969438 0 5269.2502 13.788852
6050 16682.271 17.483137 0 5269.3092 13.353101
6100 16738.508 -0.028838222 0 5269.5016 12.521084
6150 16738.425 -0.0067595536 0 5269.4974 12.521223
6200 16738.401 -0.0011499893 0 5269.4955 12.521254
6250 16738.455 0 0 5269.5135 12.52141
6300 16738.523 0 0 5269.5352 12.52158
6350 16738.503 0 0 5269.5287 12.521531
6400 16738.427 0 0 5269.5047 12.521344
6450 16738.399 0 0 5269.496 12.521274
6500 16738.425 0 0 5269.5042 12.521337
6550 16738.441 0 0 5269.5093 12.521378
6600 16738.42 0 0 5269.5025 12.521326
6650 16738.398 0 0 5269.4957 12.521272
6700 16738.435 0 0 5269.5074 12.521362
6750 16738.505 0 0 5269.5293 12.521534
6800 16738.508 0 0 5269.5303 12.521543
6850 16738.446 0 0 5269.5108 12.521391
6900 16738.414 0 0 5269.5009 12.521312
6950 16738.432 0 0 5269.5063 12.521354
7000 16738.444 0 0 5269.5102 12.521385
7050 16738.421 0 0 5269.5029 12.521329
7100 16738.393 0 0 5269.4941 12.521259
7150 16738.419 0 0 5269.5022 12.521322
7200 16738.489 0 0 5269.5244 12.521495
7250 16738.505 0 0 5269.5293 12.521535
7300 16738.443 0 0 5269.5098 12.521383
7350 16738.404 0 0 5269.4976 12.521287
7400 16738.43 0 0 5269.5058 12.52135
7450 16738.461 0 0 5269.5156 12.521427
7500 16738.447 0 0 5269.5109 12.521392
7550 16738.407 0 0 5269.4986 12.521295
7600 16738.412 0 0 5269.5002 12.521306
7650 16738.478 0 0 5269.5208 12.521467
7700 16738.51 0 0 5269.5309 12.521547
7750 16738.454 0 0 5269.5135 12.521412
7800 16738.398 0 0 5269.4958 12.521273
7850 16738.407 -0.0002118108 0 5269.4982 12.521289
7900 16738.441 -0.00021679711 0 5269.509 12.521373
7950 16738.446 -0.00023848139 0 5269.5107 12.521386
8000 16738.423 0 0 5269.5035 12.521333
8050 16738.423 0 0 5269.5034 12.521332
8100 16738.478 -0.00069622994 0 5269.52 12.521454
8150 16738.523 -0.0040058408 0 5269.531 12.521501
8200 16738.486 -0.0092298229 0 5269.5142 12.521334
8250 16738.458 -0.023189671 0 5269.4914 12.521014
8300 16738.513 -0.045845677 0 5269.4861 12.520779
8350 16723.745 4.5690412 0 5269.4516 12.849325
8400 16738.466 -0.020158442 0 5269.497 12.835773
8450 16738.437 -0.012822892 0 5269.4952 12.829936
8500 16738.408 -0.0016837088 0 5269.4972 12.830061
8550 16738.464 -0.00097379467 0 5269.5155 12.830216
8600 16738.669 -0.050578079 0 5269.5304 12.829934
8650 15917.563 250.28318 0 5261.3678 24.54572
8700 16738.445 0.0012168759 0 5269.5117 10.589499
8750 16738.473 -0.010164589 0 5269.509 10.588414
8800 16738.468 0 0 5269.5177 10.588633
8850 16738.508 0 0 5269.5304 10.588733
8900 16738.509 0 0 5269.5307 10.588736
8950 16738.496 0 0 5269.5266 10.588705
9000 16738.477 0 0 5269.5204 10.588656
9050 16738.455 0 0 5269.5135 10.588602
9100 16738.477 0 0 5269.5206 10.588656
9150 16738.512 0 0 5269.5316 10.588743
9200 16738.502 0 0 5269.5285 10.58872
9250 16738.493 0 0 5269.5255 10.588696
9300 16738.482 0 0 5269.522 10.588669
9350 16738.46 0 0 5269.5151 10.588615
9400 16738.481 0 0 5269.5217 10.588665
9450 16738.509 0 0 5269.5307 10.588736
9500 16738.491 0 0 5269.5248 10.58869
9550 16738.484 0 0 5269.5227 10.588674
9600 16738.483 0 0 5269.5223 10.588671
9650 16738.464 0 0 5269.5166 10.588626
9700 16738.484 0 0 5269.5229 10.588674
9750 16738.507 0 0 5269.5301 10.588731
9800 16738.482 0 0 5269.5221 10.588669
9850 16738.478 0 0 5269.5208 10.588659
9900 16738.487 -0.00030979474 0 5269.5233 10.588675
9950 16738.476 -0.00095968581 0 5269.5193 10.588632
10000 16738.494 -0.00062717822 0 5269.5253 10.588684
Loop time of 0.168577 on 1 procs for 10000 steps with 81 atoms
Performance: 519549.516 tau/day, 60133.046 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 512524.843 tau/day, 59320.005 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.011685 | 0.011685 | 0.011685 | 0.0 | 7.03
Neigh | 0.038539 | 0.038539 | 0.038539 | 0.0 | 23.17
Comm | 0.0086315 | 0.0086315 | 0.0086315 | 0.0 | 5.19
Output | 0.0026531 | 0.0026531 | 0.0026531 | 0.0 | 1.60
Modify | 0.098759 | 0.098759 | 0.098759 | 0.0 | 59.39
Other | | 0.00603 | | | 3.63
Pair | 0.010812 | 0.010812 | 0.010812 | 0.0 | 6.41
Neigh | 0.04144 | 0.04144 | 0.04144 | 0.0 | 24.58
Comm | 0.012082 | 0.012082 | 0.012082 | 0.0 | 7.17
Output | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 0.97
Modify | 0.097466 | 0.097466 | 0.097466 | 0.0 | 57.82
Other | | 0.005139 | | | 3.05
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0

222
examples/rigid/log.20Apr18.rigid.nve.early.g++.4 → examples/rigid/log.27Nov18.rigid.nve.early.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -202,126 +202,126 @@ Step Temp E_pair E_mol TotEng Press
4600 16738.425 0 0 5269.5042 12.383376
4650 16738.404 -0.0014438316 0 5269.4961 12.383299
4700 16738.444 -0.024020551 0 5269.4862 12.382975
4750 16738.49 -0.048521424 0 5269.4761 12.385777
4800 16735.057 1.0347218 0 5269.4786 12.43543
4750 16738.49 -0.048521428 0 5269.4761 12.385777
4800 16735.057 1.0347217 0 5269.4786 12.43543
4850 16735.441 0.92650925 0 5269.4913 12.418653
4900 16723.839 4.5908973 0 5269.5033 13.410103
4950 16738.531 -0.021537669 0 5269.5159 13.089982
5000 16738.45 -0.0042589693 0 5269.5077 13.090062
5050 16738.409 -0.00024692474 0 5269.4987 13.090038
4950 16738.531 -0.02153767 0 5269.5159 13.089982
5000 16738.45 -0.0042589696 0 5269.5077 13.090062
5050 16738.409 -0.00024692476 0 5269.4987 13.090038
5100 16738.404 0 0 5269.4976 13.090032
5150 16738.421 0 0 5269.5029 13.090073
5200 16738.44 0 0 5269.5087 13.090119
5250 16738.448 -0.0012793921 0 5269.5102 13.090114
5300 16738.456 -0.0064376396 0 5269.5075 13.090026
5350 16738.479 -0.020383843 0 5269.5007 13.089898
5400 16735.845 0.79889489 0 5269.4909 13.136244
5450 16735.558 0.87619907 0 5269.4778 12.324482
5500 16711.494 8.4724273 0 5269.4984 12.656579
5550 16454.525 89.074821 0 5269.2031 16.996502
5600 16713.084 7.9801107 0 5269.5065 13.774972
5650 16738.676 -0.079987805 0 5269.5033 13.168292
5700 16446.281 91.866085 0 5269.399 23.764659
5750 16738.549 -0.039869082 0 5269.5034 13.378118
5800 16738.487 -0.014994465 0 5269.5086 13.378394
5850 16738.466 -0.0051267396 0 5269.512 13.378555
5900 16738.462 -0.004368998 0 5269.5113 13.378568
5950 16738.528 -0.032727397 0 5269.5039 13.378192
6000 16702.774 10.969422 0 5269.2502 13.788847
6050 16682.271 17.483223 0 5269.3092 13.353098
6100 16738.508 -0.028838294 0 5269.5016 12.521077
6150 16738.425 -0.0067595586 0 5269.4974 12.521216
6200 16738.401 -0.0011499906 0 5269.4955 12.521248
6250 16738.455 0 0 5269.5136 12.521404
6300 16738.523 0 0 5269.5352 12.521573
6350 16738.503 0 0 5269.5287 12.521525
6400 16738.427 0 0 5269.5047 12.521337
6450 16738.399 0 0 5269.496 12.521268
6500 16738.425 0 0 5269.5042 12.521331
6550 16738.441 0 0 5269.5093 12.521372
6600 16738.42 0 0 5269.5025 12.521319
6650 16738.398 0 0 5269.4957 12.521266
6700 16738.435 0 0 5269.5074 12.521355
6750 16738.505 0 0 5269.5293 12.521527
6800 16738.508 0 0 5269.5303 12.521536
6850 16738.446 0 0 5269.5108 12.521384
6900 16738.414 0 0 5269.5009 12.521306
6950 16738.432 0 0 5269.5063 12.521348
7000 16738.444 0 0 5269.5102 12.521379
7050 16738.421 0 0 5269.5029 12.521322
7100 16738.393 0 0 5269.4941 12.521253
7150 16738.419 0 0 5269.5022 12.521315
7200 16738.489 0 0 5269.5244 12.521489
7250 16738.505 0 0 5269.5293 12.521528
7300 16738.443 0 0 5269.5098 12.521377
7350 16738.404 0 0 5269.4976 12.521281
7400 16738.43 0 0 5269.5058 12.521344
7450 16738.461 0 0 5269.5156 12.521421
7500 16738.447 0 0 5269.5109 12.521385
7550 16738.407 0 0 5269.4986 12.521288
7600 16738.412 0 0 5269.5002 12.5213
7650 16738.478 0 0 5269.5208 12.521461
7700 16738.51 0 0 5269.5309 12.521541
7750 16738.454 0 0 5269.5135 12.521406
7800 16738.398 0 0 5269.4958 12.521267
7850 16738.407 -0.00021180715 0 5269.4982 12.521283
7900 16738.441 -0.0002167946 0 5269.509 12.521367
7950 16738.446 -0.0002384787 0 5269.5107 12.52138
8000 16738.423 0 0 5269.5035 12.521327
8050 16738.423 0 0 5269.5034 12.521325
8100 16738.478 -0.00069624484 0 5269.52 12.521448
8150 16738.523 -0.0040058183 0 5269.531 12.521494
8200 16738.486 -0.0092298512 0 5269.5142 12.521328
8250 16738.458 -0.023189661 0 5269.4914 12.521008
8300 16738.513 -0.045847765 0 5269.4861 12.520773
8350 16723.735 4.5720344 0 5269.4516 12.849543
8400 16738.466 -0.02019859 0 5269.497 12.835812
8450 16738.437 -0.012822198 0 5269.4952 12.829979
8500 16738.408 -0.0016833646 0 5269.4972 12.830104
8550 16738.464 -0.00097382606 0 5269.5155 12.830258
8600 16738.669 -0.050581176 0 5269.5304 12.829977
8650 15918.073 250.131 0 5261.3761 24.542327
8700 16738.446 0.00085039409 0 5269.5116 10.59114
8750 16738.472 -0.010146632 0 5269.5089 10.590059
8800 16738.468 0 0 5269.5176 10.590278
8850 16738.508 0 0 5269.5303 10.590378
8900 16738.509 0 0 5269.5306 10.590381
8950 16738.496 0 0 5269.5266 10.590349
9000 16738.477 0 0 5269.5204 10.590302
9050 16738.455 0 0 5269.5135 10.590247
9100 16738.477 0 0 5269.5205 10.590301
9150 16738.512 0 0 5269.5315 10.590388
9200 16738.502 0 0 5269.5285 10.590364
9250 16738.493 0 0 5269.5254 10.59034
9300 16738.482 0 0 5269.522 10.590314
9350 16738.46 0 0 5269.5151 10.59026
9400 16738.48 0 0 5269.5216 10.59031
9450 16738.509 0 0 5269.5306 10.590381
9500 16738.49 0 0 5269.5247 10.590335
9550 16738.484 0 0 5269.5226 10.590318
9600 16738.483 0 0 5269.5223 10.590316
9650 16738.464 0 0 5269.5165 10.590271
9700 16738.484 0 0 5269.5228 10.590319
9750 16738.507 0 0 5269.53 10.590376
9800 16738.482 0 0 5269.522 10.590314
9850 16738.478 0 0 5269.5207 10.590303
9900 16738.487 -0.00030979874 0 5269.5233 10.59032
9950 16738.476 -0.00095967134 0 5269.5192 10.590278
10000 16738.494 -0.00062714318 0 5269.5253 10.590329
Loop time of 0.224811 on 4 procs for 10000 steps with 81 atoms
5250 16738.448 -0.001279392 0 5269.5102 13.090114
5300 16738.456 -0.0064376392 0 5269.5075 13.090026
5350 16738.479 -0.020383842 0 5269.5007 13.089897
5400 16735.845 0.79889474 0 5269.4909 13.136244
5450 16735.558 0.87619992 0 5269.4778 12.324482
5500 16711.494 8.4724208 0 5269.4984 12.656579
5550 16454.525 89.074816 0 5269.2031 16.996503
5600 16713.084 7.9801334 0 5269.5065 13.774977
5650 16738.676 -0.079987764 0 5269.5033 13.168295
5700 16446.281 91.866085 0 5269.399 23.764662
5750 16738.549 -0.039869084 0 5269.5034 13.378121
5800 16738.487 -0.014994475 0 5269.5086 13.378397
5850 16738.466 -0.0051267556 0 5269.512 13.378559
5900 16738.462 -0.0043690097 0 5269.5113 13.378572
5950 16738.528 -0.03272741 0 5269.5039 13.378195
6000 16702.774 10.969434 0 5269.2502 13.788851
6050 16682.271 17.483158 0 5269.3092 13.3531
6100 16738.508 -0.028838239 0 5269.5016 12.521082
6150 16738.425 -0.0067595542 0 5269.4974 12.521221
6200 16738.401 -0.0011499896 0 5269.4955 12.521252
6250 16738.455 0 0 5269.5135 12.521408
6300 16738.523 0 0 5269.5352 12.521578
6350 16738.503 0 0 5269.5287 12.52153
6400 16738.427 0 0 5269.5047 12.521342
6450 16738.399 0 0 5269.496 12.521273
6500 16738.425 0 0 5269.5042 12.521336
6550 16738.441 0 0 5269.5093 12.521377
6600 16738.42 0 0 5269.5025 12.521324
6650 16738.398 0 0 5269.4957 12.52127
6700 16738.435 0 0 5269.5074 12.52136
6750 16738.505 0 0 5269.5293 12.521532
6800 16738.508 0 0 5269.5303 12.521541
6850 16738.446 0 0 5269.5108 12.521389
6900 16738.414 0 0 5269.5009 12.521311
6950 16738.432 0 0 5269.5063 12.521353
7000 16738.444 0 0 5269.5102 12.521383
7050 16738.421 0 0 5269.5029 12.521327
7100 16738.393 0 0 5269.4941 12.521258
7150 16738.419 0 0 5269.5022 12.52132
7200 16738.489 0 0 5269.5244 12.521494
7250 16738.505 0 0 5269.5293 12.521533
7300 16738.443 0 0 5269.5098 12.521381
7350 16738.404 0 0 5269.4976 12.521285
7400 16738.43 0 0 5269.5058 12.521348
7450 16738.461 0 0 5269.5156 12.521425
7500 16738.447 0 0 5269.5109 12.52139
7550 16738.407 0 0 5269.4986 12.521293
7600 16738.412 0 0 5269.5002 12.521305
7650 16738.478 0 0 5269.5208 12.521465
7700 16738.51 0 0 5269.5309 12.521546
7750 16738.454 0 0 5269.5135 12.52141
7800 16738.398 0 0 5269.4958 12.521272
7850 16738.407 -0.00021180981 0 5269.4982 12.521288
7900 16738.441 -0.0002167964 0 5269.509 12.521371
7950 16738.446 -0.00023848065 0 5269.5107 12.521385
8000 16738.423 0 0 5269.5035 12.521331
8050 16738.423 0 0 5269.5034 12.52133
8100 16738.478 -0.00069623408 0 5269.52 12.521452
8150 16738.523 -0.0040058355 0 5269.531 12.521499
8200 16738.486 -0.0092298325 0 5269.5142 12.521332
8250 16738.458 -0.023189665 0 5269.4914 12.521012
8300 16738.513 -0.045846242 0 5269.4861 12.520778
8350 16723.742 4.5698786 0 5269.4516 12.849386
8400 16738.466 -0.02016972 0 5269.497 12.835784
8450 16738.437 -0.012822703 0 5269.4952 12.829948
8500 16738.408 -0.0016836132 0 5269.4972 12.830073
8550 16738.464 -0.00097380297 0 5269.5155 12.830227
8600 16738.669 -0.050578946 0 5269.5304 12.829946
8650 15917.707 250.24016 0 5261.3702 24.544744
8700 16738.445 0.0010615265 0 5269.5117 10.589987
8750 16738.473 -0.010158834 0 5269.509 10.588904
8800 16738.468 0 0 5269.5176 10.589124
8850 16738.508 0 0 5269.5304 10.589223
8900 16738.509 0 0 5269.5306 10.589226
8950 16738.496 0 0 5269.5266 10.589195
9000 16738.477 0 0 5269.5204 10.589147
9050 16738.455 0 0 5269.5135 10.589092
9100 16738.477 0 0 5269.5206 10.589146
9150 16738.512 0 0 5269.5316 10.589233
9200 16738.502 0 0 5269.5285 10.58921
9250 16738.493 0 0 5269.5255 10.589186
9300 16738.482 0 0 5269.522 10.589159
9350 16738.46 0 0 5269.5151 10.589105
9400 16738.481 0 0 5269.5217 10.589155
9450 16738.509 0 0 5269.5307 10.589226
9500 16738.491 0 0 5269.5248 10.589181
9550 16738.484 0 0 5269.5227 10.589164
9600 16738.483 0 0 5269.5223 10.589161
9650 16738.464 0 0 5269.5166 10.589116
9700 16738.484 0 0 5269.5228 10.589164
9750 16738.507 0 0 5269.5301 10.589221
9800 16738.482 0 0 5269.5221 10.589159
9850 16738.478 0 0 5269.5208 10.589149
9900 16738.487 -0.00030979591 0 5269.5233 10.589165
9950 16738.476 -0.0009596827 0 5269.5193 10.589123
10000 16738.494 -0.0006271698 0 5269.5253 10.589175
Loop time of 0.213152 on 4 procs for 10000 steps with 81 atoms
Performance: 384323.005 tau/day, 44481.829 timesteps/s
95.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 405345.239 tau/day, 46914.958 timesteps/s
91.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0032673 | 0.0039269 | 0.0048387 | 1.1 | 1.75
Neigh | 0.010401 | 0.012159 | 0.015022 | 1.6 | 5.41
Comm | 0.087584 | 0.08909 | 0.090645 | 0.4 | 39.63
Output | 0.0042956 | 0.0045624 | 0.0052695 | 0.6 | 2.03
Modify | 0.10208 | 0.10506 | 0.10697 | 0.6 | 46.73
Other | | 0.01001 | | | 4.45
Pair | 0.0029514 | 0.0038354 | 0.005348 | 1.5 | 1.80
Neigh | 0.01178 | 0.013139 | 0.0167 | 1.8 | 6.16
Comm | 0.073879 | 0.078553 | 0.081131 | 1.0 | 36.85
Output | 0.0031943 | 0.0037987 | 0.0055451 | 1.6 | 1.78
Modify | 0.10553 | 0.10763 | 0.1096 | 0.4 | 50.49
Other | | 0.0062 | | | 2.91
Nlocal: 20.25 ave 34 max 9 min
Histogram: 2 0 0 0 0 0 0 1 0 1

226
examples/rigid/log.20Apr18.rigid.nve.g++.1 → examples/rigid/log.27Nov18.rigid.nve.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -200,126 +200,126 @@ Step Temp E_pair E_mol TotEng Press
4600 16738.425 0 0 5269.5042 12.383376
4650 16738.404 -0.0014438316 0 5269.4961 12.383299
4700 16738.444 -0.024020551 0 5269.4862 12.382975
4750 16738.49 -0.048521421 0 5269.4761 12.385777
4800 16735.057 1.0347219 0 5269.4786 12.43543
4850 16735.441 0.92650928 0 5269.4913 12.418653
4900 16723.839 4.5908971 0 5269.5033 13.410103
4950 16738.531 -0.021537669 0 5269.5159 13.089982
5000 16738.45 -0.0042589693 0 5269.5077 13.090062
5050 16738.409 -0.00024692474 0 5269.4987 13.090038
4750 16738.49 -0.04852143 0 5269.4761 12.385777
4800 16735.057 1.0347216 0 5269.4786 12.43543
4850 16735.441 0.92650925 0 5269.4913 12.418653
4900 16723.839 4.5908974 0 5269.5033 13.410103
4950 16738.531 -0.02153767 0 5269.5159 13.089982
5000 16738.45 -0.0042589697 0 5269.5077 13.090062
5050 16738.409 -0.00024692476 0 5269.4987 13.090038
5100 16738.404 0 0 5269.4976 13.090032
5150 16738.421 0 0 5269.5029 13.090073
5200 16738.44 0 0 5269.5087 13.090119
5250 16738.448 -0.0012793921 0 5269.5102 13.090114
5300 16738.456 -0.0064376397 0 5269.5075 13.090026
5350 16738.479 -0.020383842 0 5269.5007 13.089898
5400 16735.845 0.79889481 0 5269.4909 13.136244
5450 16735.558 0.87619898 0 5269.4778 12.324482
5500 16711.494 8.47243 0 5269.4984 12.65658
5550 16454.525 89.074845 0 5269.2031 16.996503
5600 16713.084 7.9801091 0 5269.5065 13.774971
5650 16738.676 -0.079987812 0 5269.5033 13.168292
5700 16446.281 91.866085 0 5269.399 23.764658
5750 16738.549 -0.039869082 0 5269.5034 13.378117
5800 16738.487 -0.014994464 0 5269.5086 13.378394
5850 16738.466 -0.0051267378 0 5269.512 13.378555
5900 16738.462 -0.0043689966 0 5269.5113 13.378568
5950 16738.528 -0.032727396 0 5269.5039 13.378192
6000 16702.774 10.969422 0 5269.2502 13.788847
6050 16682.271 17.483217 0 5269.3092 13.353098
6100 16738.508 -0.028838289 0 5269.5016 12.521077
6150 16738.425 -0.0067595568 0 5269.4974 12.521216
6200 16738.401 -0.0011499904 0 5269.4955 12.521247
6250 16738.455 0 0 5269.5136 12.521403
6300 16738.523 0 0 5269.5352 12.521573
6350 16738.503 0 0 5269.5287 12.521525
6400 16738.427 0 0 5269.5047 12.521337
6450 16738.399 0 0 5269.496 12.521268
6500 16738.425 0 0 5269.5042 12.521331
6550 16738.441 0 0 5269.5093 12.521372
6600 16738.42 0 0 5269.5025 12.521319
6650 16738.398 0 0 5269.4957 12.521266
6700 16738.435 0 0 5269.5074 12.521355
6750 16738.505 0 0 5269.5293 12.521527
6800 16738.508 0 0 5269.5303 12.521536
6850 16738.446 0 0 5269.5108 12.521384
6900 16738.414 0 0 5269.5009 12.521306
6950 16738.432 0 0 5269.5063 12.521348
7000 16738.444 0 0 5269.5102 12.521378
7050 16738.421 0 0 5269.5029 12.521322
7100 16738.393 0 0 5269.4941 12.521253
7150 16738.419 0 0 5269.5022 12.521315
7200 16738.489 0 0 5269.5244 12.521489
7250 16738.505 0 0 5269.5293 12.521528
7300 16738.443 0 0 5269.5098 12.521376
7350 16738.404 0 0 5269.4976 12.521281
7400 16738.43 0 0 5269.5058 12.521343
7450 16738.461 0 0 5269.5156 12.521421
7500 16738.447 0 0 5269.5109 12.521385
7550 16738.407 0 0 5269.4986 12.521288
7600 16738.412 0 0 5269.5002 12.5213
7650 16738.478 0 0 5269.5208 12.52146
7700 16738.51 0 0 5269.5309 12.521541
7750 16738.454 0 0 5269.5135 12.521405
7800 16738.398 0 0 5269.4958 12.521267
7850 16738.407 -0.0002118068 0 5269.4982 12.521283
7900 16738.441 -0.00021679441 0 5269.509 12.521366
7950 16738.446 -0.00023847865 0 5269.5107 12.52138
8000 16738.423 0 0 5269.5035 12.521326
8050 16738.423 0 0 5269.5034 12.521325
8100 16738.478 -0.00069624411 0 5269.52 12.521447
8150 16738.523 -0.0040058094 0 5269.531 12.521494
8200 16738.486 -0.0092298399 0 5269.5142 12.521327
8250 16738.458 -0.023189572 0 5269.4914 12.521008
8300 16738.513 -0.045847775 0 5269.4861 12.520773
8350 16723.734 4.5722877 0 5269.4516 12.849562
8400 16738.466 -0.020202622 0 5269.497 12.835807
8450 16738.437 -0.012822209 0 5269.4952 12.829975
8500 16738.408 -0.001683355 0 5269.4972 12.8301
8550 16738.464 -0.00097382251 0 5269.5155 12.830254
8600 16738.669 -0.050581166 0 5269.5304 12.829973
8650 15918.256 250.07455 0 5261.3774 24.539208
8700 16738.446 0.00084613367 0 5269.5116 10.591358
8750 16738.472 -0.010145611 0 5269.5089 10.590277
8800 16738.468 0 0 5269.5176 10.590497
8850 16738.508 0 0 5269.5303 10.590596
8900 16738.509 0 0 5269.5306 10.590599
8950 16738.496 0 0 5269.5266 10.590568
9000 16738.477 0 0 5269.5204 10.59052
9050 16738.455 0 0 5269.5135 10.590465
9100 16738.477 0 0 5269.5205 10.590519
9150 16738.512 0 0 5269.5315 10.590606
9200 16738.502 0 0 5269.5285 10.590583
9250 16738.493 0 0 5269.5254 10.590559
9300 16738.482 0 0 5269.522 10.590532
9350 16738.46 0 0 5269.5151 10.590478
9400 16738.48 0 0 5269.5216 10.590528
9450 16738.509 0 0 5269.5306 10.590599
9500 16738.49 0 0 5269.5247 10.590554
9550 16738.484 0 0 5269.5226 10.590536
9600 16738.483 0 0 5269.5223 10.590534
9650 16738.464 0 0 5269.5165 10.590489
9700 16738.484 0 0 5269.5228 10.590537
9750 16738.507 0 0 5269.53 10.590595
9800 16738.482 0 0 5269.522 10.590532
9850 16738.478 0 0 5269.5207 10.590521
9900 16738.487 -0.00030979882 0 5269.5233 10.590538
9950 16738.476 -0.00095967357 0 5269.5193 10.590496
10000 16738.494 -0.00062714625 0 5269.5253 10.590548
Loop time of 0.166547 on 1 procs for 10000 steps with 81 atoms
5250 16738.448 -0.001279392 0 5269.5102 13.090114
5300 16738.456 -0.0064376391 0 5269.5075 13.090026
5350 16738.479 -0.020383841 0 5269.5007 13.089897
5400 16735.845 0.7988947 0 5269.4909 13.136244
5450 16735.558 0.87620022 0 5269.4778 12.324482
5500 16711.494 8.4724178 0 5269.4984 12.656579
5550 16454.525 89.074815 0 5269.2031 16.996503
5600 16713.084 7.9801418 0 5269.5065 13.774979
5650 16738.676 -0.079987748 0 5269.5033 13.168297
5700 16446.281 91.866085 0 5269.399 23.764663
5750 16738.549 -0.039869084 0 5269.5034 13.378122
5800 16738.487 -0.014994478 0 5269.5086 13.378399
5850 16738.466 -0.0051267616 0 5269.512 13.37856
5900 16738.462 -0.0043690142 0 5269.5113 13.378573
5950 16738.528 -0.032727415 0 5269.5039 13.378197
6000 16702.774 10.969438 0 5269.2502 13.788852
6050 16682.271 17.483137 0 5269.3092 13.353101
6100 16738.508 -0.028838222 0 5269.5016 12.521084
6150 16738.425 -0.0067595536 0 5269.4974 12.521223
6200 16738.401 -0.0011499893 0 5269.4955 12.521254
6250 16738.455 0 0 5269.5135 12.52141
6300 16738.523 0 0 5269.5352 12.52158
6350 16738.503 0 0 5269.5287 12.521531
6400 16738.427 0 0 5269.5047 12.521344
6450 16738.399 0 0 5269.496 12.521274
6500 16738.425 0 0 5269.5042 12.521337
6550 16738.441 0 0 5269.5093 12.521378
6600 16738.42 0 0 5269.5025 12.521326
6650 16738.398 0 0 5269.4957 12.521272
6700 16738.435 0 0 5269.5074 12.521362
6750 16738.505 0 0 5269.5293 12.521534
6800 16738.508 0 0 5269.5303 12.521543
6850 16738.446 0 0 5269.5108 12.521391
6900 16738.414 0 0 5269.5009 12.521312
6950 16738.432 0 0 5269.5063 12.521354
7000 16738.444 0 0 5269.5102 12.521385
7050 16738.421 0 0 5269.5029 12.521329
7100 16738.393 0 0 5269.4941 12.521259
7150 16738.419 0 0 5269.5022 12.521322
7200 16738.489 0 0 5269.5244 12.521495
7250 16738.505 0 0 5269.5293 12.521535
7300 16738.443 0 0 5269.5098 12.521383
7350 16738.404 0 0 5269.4976 12.521287
7400 16738.43 0 0 5269.5058 12.52135
7450 16738.461 0 0 5269.5156 12.521427
7500 16738.447 0 0 5269.5109 12.521392
7550 16738.407 0 0 5269.4986 12.521295
7600 16738.412 0 0 5269.5002 12.521306
7650 16738.478 0 0 5269.5208 12.521467
7700 16738.51 0 0 5269.5309 12.521547
7750 16738.454 0 0 5269.5135 12.521412
7800 16738.398 0 0 5269.4958 12.521273
7850 16738.407 -0.0002118108 0 5269.4982 12.521289
7900 16738.441 -0.00021679711 0 5269.509 12.521373
7950 16738.446 -0.00023848139 0 5269.5107 12.521386
8000 16738.423 0 0 5269.5035 12.521333
8050 16738.423 0 0 5269.5034 12.521332
8100 16738.478 -0.00069622994 0 5269.52 12.521454
8150 16738.523 -0.0040058408 0 5269.531 12.521501
8200 16738.486 -0.0092298229 0 5269.5142 12.521334
8250 16738.458 -0.023189671 0 5269.4914 12.521014
8300 16738.513 -0.045845677 0 5269.4861 12.520779
8350 16723.745 4.5690412 0 5269.4516 12.849325
8400 16738.466 -0.020158442 0 5269.497 12.835773
8450 16738.437 -0.012822892 0 5269.4952 12.829936
8500 16738.408 -0.0016837088 0 5269.4972 12.830061
8550 16738.464 -0.00097379467 0 5269.5155 12.830216
8600 16738.669 -0.050578079 0 5269.5304 12.829934
8650 15917.563 250.28318 0 5261.3678 24.54572
8700 16738.445 0.0012168759 0 5269.5117 10.589499
8750 16738.473 -0.010164589 0 5269.509 10.588414
8800 16738.468 0 0 5269.5177 10.588633
8850 16738.508 0 0 5269.5304 10.588733
8900 16738.509 0 0 5269.5307 10.588736
8950 16738.496 0 0 5269.5266 10.588705
9000 16738.477 0 0 5269.5204 10.588656
9050 16738.455 0 0 5269.5135 10.588602
9100 16738.477 0 0 5269.5206 10.588656
9150 16738.512 0 0 5269.5316 10.588743
9200 16738.502 0 0 5269.5285 10.58872
9250 16738.493 0 0 5269.5255 10.588696
9300 16738.482 0 0 5269.522 10.588669
9350 16738.46 0 0 5269.5151 10.588615
9400 16738.481 0 0 5269.5217 10.588665
9450 16738.509 0 0 5269.5307 10.588736
9500 16738.491 0 0 5269.5248 10.58869
9550 16738.484 0 0 5269.5227 10.588674
9600 16738.483 0 0 5269.5223 10.588671
9650 16738.464 0 0 5269.5166 10.588626
9700 16738.484 0 0 5269.5229 10.588674
9750 16738.507 0 0 5269.5301 10.588731
9800 16738.482 0 0 5269.5221 10.588669
9850 16738.478 0 0 5269.5208 10.588659
9900 16738.487 -0.00030979474 0 5269.5233 10.588675
9950 16738.476 -0.00095968581 0 5269.5193 10.588632
10000 16738.494 -0.00062717822 0 5269.5253 10.588684
Loop time of 0.171181 on 1 procs for 10000 steps with 81 atoms
Performance: 518773.777 tau/day, 60043.261 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 504728.317 tau/day, 58417.629 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.011439 | 0.011439 | 0.011439 | 0.0 | 6.87
Neigh | 0.038572 | 0.038572 | 0.038572 | 0.0 | 23.16
Comm | 0.0085464 | 0.0085464 | 0.0085464 | 0.0 | 5.13
Output | 0.0025046 | 0.0025046 | 0.0025046 | 0.0 | 1.50
Modify | 0.099479 | 0.099479 | 0.099479 | 0.0 | 59.73
Other | | 0.006005 | | | 3.61
Pair | 0.011004 | 0.011004 | 0.011004 | 0.0 | 6.43
Neigh | 0.041984 | 0.041984 | 0.041984 | 0.0 | 24.53
Comm | 0.012262 | 0.012262 | 0.012262 | 0.0 | 7.16
Output | 0.0017002 | 0.0017002 | 0.0017002 | 0.0 | 0.99
Modify | 0.098894 | 0.098894 | 0.098894 | 0.0 | 57.77
Other | | 0.005337 | | | 3.12
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0

222
examples/rigid/log.20Apr18.rigid.nve.g++.4 → examples/rigid/log.27Nov18.rigid.nve.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -200,126 +200,126 @@ Step Temp E_pair E_mol TotEng Press
4600 16738.425 0 0 5269.5042 12.383376
4650 16738.404 -0.0014438316 0 5269.4961 12.383299
4700 16738.444 -0.024020551 0 5269.4862 12.382975
4750 16738.49 -0.048521424 0 5269.4761 12.385777
4800 16735.057 1.0347218 0 5269.4786 12.43543
4750 16738.49 -0.048521428 0 5269.4761 12.385777
4800 16735.057 1.0347217 0 5269.4786 12.43543
4850 16735.441 0.92650925 0 5269.4913 12.418653
4900 16723.839 4.5908973 0 5269.5033 13.410103
4950 16738.531 -0.021537669 0 5269.5159 13.089982
5000 16738.45 -0.0042589693 0 5269.5077 13.090062
5050 16738.409 -0.00024692474 0 5269.4987 13.090038
4950 16738.531 -0.02153767 0 5269.5159 13.089982
5000 16738.45 -0.0042589696 0 5269.5077 13.090062
5050 16738.409 -0.00024692476 0 5269.4987 13.090038
5100 16738.404 0 0 5269.4976 13.090032
5150 16738.421 0 0 5269.5029 13.090073
5200 16738.44 0 0 5269.5087 13.090119
5250 16738.448 -0.0012793921 0 5269.5102 13.090114
5300 16738.456 -0.0064376396 0 5269.5075 13.090026
5350 16738.479 -0.020383843 0 5269.5007 13.089898
5400 16735.845 0.79889489 0 5269.4909 13.136244
5450 16735.558 0.87619907 0 5269.4778 12.324482
5500 16711.494 8.4724273 0 5269.4984 12.656579
5550 16454.525 89.074821 0 5269.2031 16.996502
5600 16713.084 7.9801107 0 5269.5065 13.774972
5650 16738.676 -0.079987805 0 5269.5033 13.168292
5700 16446.281 91.866085 0 5269.399 23.764659
5750 16738.549 -0.039869082 0 5269.5034 13.378118
5800 16738.487 -0.014994465 0 5269.5086 13.378394
5850 16738.466 -0.0051267396 0 5269.512 13.378555
5900 16738.462 -0.004368998 0 5269.5113 13.378568
5950 16738.528 -0.032727397 0 5269.5039 13.378192
6000 16702.774 10.969422 0 5269.2502 13.788847
6050 16682.271 17.483223 0 5269.3092 13.353098
6100 16738.508 -0.028838294 0 5269.5016 12.521077
6150 16738.425 -0.0067595586 0 5269.4974 12.521216
6200 16738.401 -0.0011499906 0 5269.4955 12.521248
6250 16738.455 0 0 5269.5136 12.521404
6300 16738.523 0 0 5269.5352 12.521573
6350 16738.503 0 0 5269.5287 12.521525
6400 16738.427 0 0 5269.5047 12.521337
6450 16738.399 0 0 5269.496 12.521268
6500 16738.425 0 0 5269.5042 12.521331
6550 16738.441 0 0 5269.5093 12.521372
6600 16738.42 0 0 5269.5025 12.521319
6650 16738.398 0 0 5269.4957 12.521266
6700 16738.435 0 0 5269.5074 12.521355
6750 16738.505 0 0 5269.5293 12.521527
6800 16738.508 0 0 5269.5303 12.521536
6850 16738.446 0 0 5269.5108 12.521384
6900 16738.414 0 0 5269.5009 12.521306
6950 16738.432 0 0 5269.5063 12.521348
7000 16738.444 0 0 5269.5102 12.521379
7050 16738.421 0 0 5269.5029 12.521322
7100 16738.393 0 0 5269.4941 12.521253
7150 16738.419 0 0 5269.5022 12.521315
7200 16738.489 0 0 5269.5244 12.521489
7250 16738.505 0 0 5269.5293 12.521528
7300 16738.443 0 0 5269.5098 12.521377
7350 16738.404 0 0 5269.4976 12.521281
7400 16738.43 0 0 5269.5058 12.521344
7450 16738.461 0 0 5269.5156 12.521421
7500 16738.447 0 0 5269.5109 12.521385
7550 16738.407 0 0 5269.4986 12.521288
7600 16738.412 0 0 5269.5002 12.5213
7650 16738.478 0 0 5269.5208 12.521461
7700 16738.51 0 0 5269.5309 12.521541
7750 16738.454 0 0 5269.5135 12.521406
7800 16738.398 0 0 5269.4958 12.521267
7850 16738.407 -0.00021180715 0 5269.4982 12.521283
7900 16738.441 -0.0002167946 0 5269.509 12.521367
7950 16738.446 -0.0002384787 0 5269.5107 12.52138
8000 16738.423 0 0 5269.5035 12.521327
8050 16738.423 0 0 5269.5034 12.521325
8100 16738.478 -0.00069624484 0 5269.52 12.521448
8150 16738.523 -0.0040058183 0 5269.531 12.521494
8200 16738.486 -0.0092298512 0 5269.5142 12.521328
8250 16738.458 -0.023189661 0 5269.4914 12.521008
8300 16738.513 -0.045847765 0 5269.4861 12.520773
8350 16723.735 4.5720344 0 5269.4516 12.849543
8400 16738.466 -0.02019859 0 5269.497 12.835812
8450 16738.437 -0.012822198 0 5269.4952 12.829979
8500 16738.408 -0.0016833646 0 5269.4972 12.830104
8550 16738.464 -0.00097382606 0 5269.5155 12.830258
8600 16738.669 -0.050581176 0 5269.5304 12.829977
8650 15918.073 250.131 0 5261.3761 24.542327
8700 16738.446 0.00085039409 0 5269.5116 10.59114
8750 16738.472 -0.010146632 0 5269.5089 10.590059
8800 16738.468 0 0 5269.5176 10.590278
8850 16738.508 0 0 5269.5303 10.590378
8900 16738.509 0 0 5269.5306 10.590381
8950 16738.496 0 0 5269.5266 10.590349
9000 16738.477 0 0 5269.5204 10.590302
9050 16738.455 0 0 5269.5135 10.590247
9100 16738.477 0 0 5269.5205 10.590301
9150 16738.512 0 0 5269.5315 10.590388
9200 16738.502 0 0 5269.5285 10.590364
9250 16738.493 0 0 5269.5254 10.59034
9300 16738.482 0 0 5269.522 10.590314
9350 16738.46 0 0 5269.5151 10.59026
9400 16738.48 0 0 5269.5216 10.59031
9450 16738.509 0 0 5269.5306 10.590381
9500 16738.49 0 0 5269.5247 10.590335
9550 16738.484 0 0 5269.5226 10.590318
9600 16738.483 0 0 5269.5223 10.590316
9650 16738.464 0 0 5269.5165 10.590271
9700 16738.484 0 0 5269.5228 10.590319
9750 16738.507 0 0 5269.53 10.590376
9800 16738.482 0 0 5269.522 10.590314
9850 16738.478 0 0 5269.5207 10.590303
9900 16738.487 -0.00030979874 0 5269.5233 10.59032
9950 16738.476 -0.00095967134 0 5269.5192 10.590278
10000 16738.494 -0.00062714318 0 5269.5253 10.590329
Loop time of 0.22441 on 4 procs for 10000 steps with 81 atoms
5250 16738.448 -0.001279392 0 5269.5102 13.090114
5300 16738.456 -0.0064376392 0 5269.5075 13.090026
5350 16738.479 -0.020383842 0 5269.5007 13.089897
5400 16735.845 0.79889474 0 5269.4909 13.136244
5450 16735.558 0.87619992 0 5269.4778 12.324482
5500 16711.494 8.4724208 0 5269.4984 12.656579
5550 16454.525 89.074816 0 5269.2031 16.996503
5600 16713.084 7.9801334 0 5269.5065 13.774977
5650 16738.676 -0.079987764 0 5269.5033 13.168295
5700 16446.281 91.866085 0 5269.399 23.764662
5750 16738.549 -0.039869084 0 5269.5034 13.378121
5800 16738.487 -0.014994475 0 5269.5086 13.378397
5850 16738.466 -0.0051267556 0 5269.512 13.378559
5900 16738.462 -0.0043690097 0 5269.5113 13.378572
5950 16738.528 -0.03272741 0 5269.5039 13.378195
6000 16702.774 10.969434 0 5269.2502 13.788851
6050 16682.271 17.483158 0 5269.3092 13.3531
6100 16738.508 -0.028838239 0 5269.5016 12.521082
6150 16738.425 -0.0067595542 0 5269.4974 12.521221
6200 16738.401 -0.0011499896 0 5269.4955 12.521252
6250 16738.455 0 0 5269.5135 12.521408
6300 16738.523 0 0 5269.5352 12.521578
6350 16738.503 0 0 5269.5287 12.52153
6400 16738.427 0 0 5269.5047 12.521342
6450 16738.399 0 0 5269.496 12.521273
6500 16738.425 0 0 5269.5042 12.521336
6550 16738.441 0 0 5269.5093 12.521377
6600 16738.42 0 0 5269.5025 12.521324
6650 16738.398 0 0 5269.4957 12.52127
6700 16738.435 0 0 5269.5074 12.52136
6750 16738.505 0 0 5269.5293 12.521532
6800 16738.508 0 0 5269.5303 12.521541
6850 16738.446 0 0 5269.5108 12.521389
6900 16738.414 0 0 5269.5009 12.521311
6950 16738.432 0 0 5269.5063 12.521353
7000 16738.444 0 0 5269.5102 12.521383
7050 16738.421 0 0 5269.5029 12.521327
7100 16738.393 0 0 5269.4941 12.521258
7150 16738.419 0 0 5269.5022 12.52132
7200 16738.489 0 0 5269.5244 12.521494
7250 16738.505 0 0 5269.5293 12.521533
7300 16738.443 0 0 5269.5098 12.521381
7350 16738.404 0 0 5269.4976 12.521285
7400 16738.43 0 0 5269.5058 12.521348
7450 16738.461 0 0 5269.5156 12.521425
7500 16738.447 0 0 5269.5109 12.52139
7550 16738.407 0 0 5269.4986 12.521293
7600 16738.412 0 0 5269.5002 12.521305
7650 16738.478 0 0 5269.5208 12.521465
7700 16738.51 0 0 5269.5309 12.521546
7750 16738.454 0 0 5269.5135 12.52141
7800 16738.398 0 0 5269.4958 12.521272
7850 16738.407 -0.00021180981 0 5269.4982 12.521288
7900 16738.441 -0.0002167964 0 5269.509 12.521371
7950 16738.446 -0.00023848065 0 5269.5107 12.521385
8000 16738.423 0 0 5269.5035 12.521331
8050 16738.423 0 0 5269.5034 12.52133
8100 16738.478 -0.00069623408 0 5269.52 12.521452
8150 16738.523 -0.0040058355 0 5269.531 12.521499
8200 16738.486 -0.0092298325 0 5269.5142 12.521332
8250 16738.458 -0.023189665 0 5269.4914 12.521012
8300 16738.513 -0.045846242 0 5269.4861 12.520778
8350 16723.742 4.5698786 0 5269.4516 12.849386
8400 16738.466 -0.02016972 0 5269.497 12.835784
8450 16738.437 -0.012822703 0 5269.4952 12.829948
8500 16738.408 -0.0016836132 0 5269.4972 12.830073
8550 16738.464 -0.00097380297 0 5269.5155 12.830227
8600 16738.669 -0.050578946 0 5269.5304 12.829946
8650 15917.707 250.24016 0 5261.3702 24.544744
8700 16738.445 0.0010615265 0 5269.5117 10.589987
8750 16738.473 -0.010158834 0 5269.509 10.588904
8800 16738.468 0 0 5269.5176 10.589124
8850 16738.508 0 0 5269.5304 10.589223
8900 16738.509 0 0 5269.5306 10.589226
8950 16738.496 0 0 5269.5266 10.589195
9000 16738.477 0 0 5269.5204 10.589147
9050 16738.455 0 0 5269.5135 10.589092
9100 16738.477 0 0 5269.5206 10.589146
9150 16738.512 0 0 5269.5316 10.589233
9200 16738.502 0 0 5269.5285 10.58921
9250 16738.493 0 0 5269.5255 10.589186
9300 16738.482 0 0 5269.522 10.589159
9350 16738.46 0 0 5269.5151 10.589105
9400 16738.481 0 0 5269.5217 10.589155
9450 16738.509 0 0 5269.5307 10.589226
9500 16738.491 0 0 5269.5248 10.589181
9550 16738.484 0 0 5269.5227 10.589164
9600 16738.483 0 0 5269.5223 10.589161
9650 16738.464 0 0 5269.5166 10.589116
9700 16738.484 0 0 5269.5228 10.589164
9750 16738.507 0 0 5269.5301 10.589221
9800 16738.482 0 0 5269.5221 10.589159
9850 16738.478 0 0 5269.5208 10.589149
9900 16738.487 -0.00030979591 0 5269.5233 10.589165
9950 16738.476 -0.0009596827 0 5269.5193 10.589123
10000 16738.494 -0.0006271698 0 5269.5253 10.589175
Loop time of 0.212511 on 4 procs for 10000 steps with 81 atoms
Performance: 385008.767 tau/day, 44561.200 timesteps/s
97.6% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 406566.385 tau/day, 47056.295 timesteps/s
91.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0032785 | 0.0039999 | 0.0052714 | 1.3 | 1.78
Neigh | 0.010548 | 0.012524 | 0.016082 | 1.9 | 5.58
Comm | 0.082771 | 0.087847 | 0.091037 | 1.1 | 39.15
Output | 0.0042846 | 0.0045864 | 0.0054133 | 0.7 | 2.04
Modify | 0.10401 | 0.10533 | 0.10736 | 0.4 | 46.94
Other | | 0.01013 | | | 4.51
Pair | 0.0032909 | 0.0039915 | 0.0048544 | 0.9 | 1.88
Neigh | 0.011434 | 0.01325 | 0.016991 | 1.9 | 6.24
Comm | 0.076038 | 0.082493 | 0.088069 | 1.5 | 38.82
Output | 0.0031183 | 0.0045295 | 0.0086036 | 3.5 | 2.13
Modify | 0.099662 | 0.10206 | 0.10679 | 0.9 | 48.02
Other | | 0.00619 | | | 2.91
Nlocal: 20.25 ave 34 max 9 min
Histogram: 2 0 0 0 0 0 0 1 0 1

338
examples/rigid/log.27Nov18.rigid.poems.g++.1 Normal file
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 1 by 1 MPI processor grid
reading atoms ...
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
#group clump1 id <> 1 9
#group clump2 id <> 10 18
#group clump3 id <> 19 27
#group clump4 id <> 28 36
#group clump5 id <> 37 45
#group clump6 id <> 46 54
#group clump7 id <> 55 63
#group clump8 id <> 64 72
#group clump9 id <> 73 81
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 9 18
10 atoms in group clump2
group clump3 id <> 18 27
10 atoms in group clump3
group clump4 id <> 27 36
10 atoms in group clump4
group clump5 id <> 36 45
10 atoms in group clump5
group clump6 id <> 45 54
10 atoms in group clump6
group clump7 id <> 54 63
10 atoms in group clump7
group clump8 id <> 63 72
10 atoms in group clump8
group clump9 id <> 72 81
10 atoms in group clump9
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
1 clusters, 9 bodies, 8 joints, 81 atoms
# 2 chains of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 37 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
#dump 1 all atom 50 dump.rigid.poems
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
timestep 0.0001
thermo 50
run 10000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 18 18 18
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.292 | 3.292 | 3.292 Mbytes
Step Temp E_pair E_mol TotEng Press
0 217.7783 3430.3907 0 3466.6871 -2.7403788
50 13679.637 1404.2468 0 3684.1863 12.446066
100 16777.225 888.87665 0 3685.0808 -31.828677
150 19595.365 418.45042 0 3684.3446 40.709078
200 18524.188 596.47273 0 3683.8375 -0.8159371
250 21015.789 180.96521 0 3683.5967 -10.042469
300 20785.513 219.25314 0 3683.5053 2.6452719
350 21072.46 171.2554 0 3683.3321 7.0609024
400 19956.414 356.36381 0 3682.4328 19.320259
450 20724.42 227.73284 0 3681.8028 8.1259249
500 20152.578 322.71466 0 3681.4777 5.4929878
550 20017.022 345.29701 0 3681.4673 5.4661666
600 17897.743 698.72196 0 3681.6791 3.2854742
650 17297.758 796.60256 0 3679.5623 15.191113
700 18581.934 584.29715 0 3681.2861 5.1588289
750 21774.158 52.821062 0 3681.8474 -10.775664
800 21604.055 81.188546 0 3681.8644 -3.2045743
850 17821.483 711.53827 0 3681.7854 7.4384277
900 21033.292 175.98127 0 3681.5299 -16.345167
950 20968.166 186.59847 0 3681.2929 -2.330456
1000 20490.66 266.19375 0 3681.3037 11.787983
1050 20222.396 310.94072 0 3681.34 -8.3459539
1100 21321.687 127.61533 0 3681.2299 -1.2184717
1150 20849.582 206.01695 0 3680.9472 -0.86699149
1200 21815.003 45.317414 0 3681.1512 1.5988314
1250 18655.437 572.41453 0 3681.654 10.064078
1300 20780.781 217.36506 0 3680.8286 6.0538616
1350 20558.971 254.36482 0 3680.8601 -3.6773952
1400 21485.029 99.812921 0 3680.6511 -16.185473
1450 21771.107 52.15961 0 3680.6775 -2.4756673
1500 21520.948 93.503927 0 3680.3286 2.1023576
1550 21351.418 121.68137 0 3680.2511 5.5159947
1600 20778.805 216.92177 0 3680.0559 15.089188
1650 21477.638 100.21836 0 3679.8247 -1.1045746
1700 18501.339 596.47914 0 3680.0357 -15.679679
1750 18563.642 587.34785 0 3681.2882 33.532209
1800 19110.185 494.8234 0 3679.8543 18.024046
1850 21364.191 119.23545 0 3679.9339 2.5291103
1900 20146.626 322.14867 0 3679.9197 5.7313218
1950 20692.672 231.25325 0 3680.0319 4.2977763
2000 20943.904 189.11235 0 3679.7629 -22.645121
2050 19668.057 401.82994 0 3679.8394 3.6251916
2100 20280.442 299.76155 0 3679.8353 7.4807949
2150 19181.86 483.522 0 3680.4987 22.620507
2200 21300.161 130.70534 0 3680.7322 4.7102665
2250 20486.943 266.63931 0 3681.1299 -8.6456512
2300 18653.122 572.24819 0 3681.1018 -5.2637122
2350 21513.523 95.614901 0 3681.2021 -9.3621767
2400 21466.272 103.56446 0 3681.2765 -29.561368
2450 20100.105 332.27123 0 3682.2887 35.744287
2500 20764.395 221.6677 0 3682.4001 -12.468906
2550 20435.699 276.31055 0 3682.2603 -22.413697
2600 21466.467 104.53618 0 3682.2807 -10.078508
2650 20814.737 213.23892 0 3682.3617 5.1390411
2700 18565.761 588.3578 0 3682.6513 22.27664
2750 20772.36 220.1607 0 3682.2206 -7.9448198
2800 21018.563 179.10058 0 3682.1945 -7.0717829
2850 16789.412 884.21472 0 3682.4501 33.279015
2900 19304.363 464.75282 0 3682.1466 7.947554
2950 20513.758 263.07578 0 3682.0355 2.2361434
3000 20617.309 245.95251 0 3682.1706 -0.75213689
3050 18567.52 587.90473 0 3682.4914 -4.0112006
3100 18696.577 566.20617 0 3682.3023 -1.4814167
3150 19864.606 371.56078 0 3682.3284 8.9362836
3200 18902.643 532.04614 0 3682.4867 0.76630303
3250 21110.454 163.86212 0 3682.271 -1.6253894
3300 19369.939 454.05833 0 3682.3816 4.9066544
3350 19082.603 501.69905 0 3682.133 3.5982292
3400 19527.779 426.918 0 3681.5478 6.9612143
3450 19892.953 366.19989 0 3681.6921 3.0050426
3500 19708.981 396.84552 0 3681.6756 7.0757635
3550 20256.096 306.23937 0 3682.2554 -1.752138
3600 21289.889 133.93823 0 3682.253 -3.7462615
3650 18333.877 627.18028 0 3682.8264 -15.276791
3700 19829.133 377.33753 0 3682.1931 -6.269648
3750 20771.635 220.07171 0 3682.0109 -28.479036
3800 18373.813 619.79253 0 3682.0947 29.594781
3850 19320.99 461.92786 0 3682.0928 -5.3212101
3900 16119.825 995.68064 0 3682.3182 -8.4683118
3950 15556.948 1091.3655 0 3684.1902 20.98273
4000 20000.464 348.24891 0 3681.6596 7.1589745
4050 18870.219 536.59924 0 3681.6358 -3.7997025
4100 19889.518 367.49253 0 3682.4122 -14.091266
4150 15789.623 1051.3399 0 3682.9438 -4.4152389
4200 20548.889 256.83493 0 3681.6498 0.92234153
4250 20681.925 235.46113 0 3682.4487 -11.515773
4300 19330.404 460.80975 0 3682.5437 -22.351775
4350 19369.443 453.35405 0 3681.5945 29.418242
4400 20762.165 222.24133 0 3682.6021 2.6627047
4450 19984.657 350.71294 0 3681.4891 28.88731
4500 21167.58 154.25344 0 3682.1834 -3.0784322
4550 18133.576 660.73671 0 3682.9995 2.5305835
4600 19935.069 360.36826 0 3682.8798 2.4575034
4650 21413.76 113.86464 0 3682.8246 -5.1271547
4700 21716.333 63.609419 0 3682.9982 -2.4708049
4750 21352.947 124.36961 0 3683.1941 -0.29026265
4800 19043.788 508.8617 0 3682.8264 14.797006
4850 20516.121 263.78758 0 3683.1411 7.1348281
4900 20624.5 245.81827 0 3683.235 0.34708051
4950 20317.197 296.68937 0 3682.8889 -0.55065946
5000 18346.865 625.37246 0 3683.1832 7.3371413
5050 18867.53 538.49153 0 3683.0799 1.9249866
5100 18790.276 551.17224 0 3682.885 2.2333017
5150 20241.365 311.84683 0 3685.4076 -3.998004
5200 17685.058 739.76418 0 3687.2739 3.2835025
5250 18496.626 604.58166 0 3687.3526 -10.185776
5300 18420.042 617.82026 0 3687.8273 -16.392458
5350 18767.338 559.0349 0 3686.9246 4.5320767
5400 20423.245 284.90517 0 3688.7794 -8.6356656
5450 21080.398 176.18494 0 3689.5846 -16.450038
5500 16684.424 909.12643 0 3689.8637 49.94555
5550 20132.31 335.03663 0 3690.4216 -16.018038
5600 20430.923 285.17562 0 3690.3295 -5.0773675
5650 20479.943 276.55962 0 3689.8834 5.4334564
5700 20061.532 345.95553 0 3689.5441 -16.230658
5750 20523.759 268.92217 0 3689.5487 -4.4128812
5800 18900.356 537.65462 0 3687.7139 13.605549
5850 20280.502 310.27193 0 3690.3556 -4.7884959
5900 19050.26 515.66087 0 3690.7042 7.8864722
5950 19566.917 430.2997 0 3691.4525 31.715268
6000 18878.118 544.75449 0 3691.1076 -4.2415329
6050 19308.682 471.70734 0 3689.821 -10.561614
6100 18776.194 560.04764 0 3689.4133 -7.7286747
6150 21475.064 110.1508 0 3689.3281 -3.6506391
6200 19975 360.82675 0 3689.9934 10.282021
6250 21396.341 123.5341 0 3689.5909 -5.7215163
6300 18533.423 600.87422 0 3689.778 15.408027
6350 20653.152 247.19253 0 3689.3846 8.5607784
6400 19716.537 403.41487 0 3689.5044 13.165575
6450 21120.66 168.79838 0 3688.9084 -0.50382728
6500 19700.345 404.7155 0 3688.1064 13.941375
6550 10818.393 1892.037 0 3695.1025 38.423155
6600 18684.478 574.84755 0 3688.9273 5.9176985
6650 19219.732 486.04269 0 3689.3314 18.287659
6700 20058.587 344.88255 0 3687.9804 6.5372086
6750 21279.318 142.77333 0 3689.3264 2.498188
6800 20671.545 244.25024 0 3689.5078 -4.1356416
6850 21203.598 155.82001 0 3689.753 -0.0083061182
6900 21699.344 73.301497 0 3689.8588 -8.0309898
6950 20951.212 197.19403 0 3689.0627 0.76668303
7000 20166.275 329.02869 0 3690.0746 2.0083318
7050 21554.944 97.465792 0 3689.9564 -3.2420086
7100 20817.494 220.25476 0 3689.8372 0.17206182
7150 21481.11 109.84029 0 3690.0253 -3.6814741
7200 21266.824 145.53099 0 3690.0016 -2.060543
7250 19434.684 450.81331 0 3689.9273 9.4822765
7300 21246.525 148.96573 0 3690.0532 3.3208839
7350 19749.269 398.60049 0 3690.1454 1.0929662
7400 20354.792 297.70261 0 3690.168 1.547159
7450 19996.859 357.16723 0 3689.977 -0.68412025
7500 20179.628 326.53243 0 3689.8038 -2.4805507
7550 18765.184 561.65039 0 3689.1811 -1.7976428
7600 19457.496 447.04428 0 3689.9603 -1.9055522
7650 18206.823 655.57276 0 3690.0433 1.2797964
7700 19152.344 497.77422 0 3689.8315 18.145069
7750 21387.484 125.48654 0 3690.0673 -2.9915772
7800 18127.052 668.61425 0 3689.7896 9.044869
7850 21419.557 120.08889 0 3690.015 6.2651717
7900 21817.182 53.739819 0 3689.9368 -4.2387416
7950 18215.195 654.15494 0 3690.0208 -54.628049
8000 21523.503 102.58018 0 3689.8307 -4.84236
8050 20720.799 236.28689 0 3689.7535 -9.3725225
8100 21196.483 157.3232 0 3690.0704 -7.7222497
8150 20869.667 211.65308 0 3689.9309 -6.8438295
8200 17790.052 725.72497 0 3690.7336 -25.697688
8250 19634.94 417.71929 0 3690.2094 8.861604
8300 19135.784 500.92443 0 3690.2218 -3.1245167
8350 20191.718 324.93312 0 3690.2195 6.5736107
8400 20695.239 241.02378 0 3690.2302 -14.592221
8450 21793.857 57.609525 0 3689.9191 -11.509747
8500 21271.088 144.43102 0 3689.6124 -0.091587085
8550 20064.337 345.21754 0 3689.2737 9.5058471
8600 20282.86 308.2307 0 3688.7074 2.265529
8650 21223.055 151.24306 0 3688.419 1.7296834
8700 18875.342 542.42055 0 3688.3108 6.367148
8750 20922.65 201.55122 0 3688.6595 3.4208578
8800 21406.54 120.8539 0 3688.6106 1.8253729
8850 19868.524 377.05623 0 3688.477 16.327796
8900 20025.322 348.94892 0 3686.5025 17.063406
8950 21224.374 151.3567 0 3688.7524 -0.11028753
9000 21318.309 135.862 0 3688.9135 -0.50826819
9050 17538.618 768.00136 0 3691.1043 37.978645
9100 21247.861 147.84641 0 3689.1566 -6.7773259
9150 18455.677 613.08767 0 3689.0339 -3.4844751
9200 19486.859 441.03829 0 3688.8482 -18.602827
9250 21774.926 59.710446 0 3688.8648 -13.379919
9300 17628.877 750.72321 0 3688.8694 27.797974
9350 19827.334 383.85708 0 3688.4128 6.5459021
9400 20020.126 351.61742 0 3688.3051 -14.332562
9450 21596.338 88.904175 0 3688.2939 1.5779716
9500 18981.418 524.60141 0 3688.1711 5.4352409
9550 18652.616 579.05144 0 3687.8208 25.600729
9600 21198.037 155.23097 0 3688.2371 -3.3586596
9650 19958.317 361.32544 0 3687.7115 4.2910178
9700 19129.101 499.5993 0 3687.7828 13.267102
9750 21913.967 35.689587 0 3688.0174 -7.3222905
9800 21314.694 135.43794 0 3687.8869 -9.5613518
9850 20899.743 204.82802 0 3688.1185 -2.6321428
9900 20288.244 306.5013 0 3687.8753 3.6196618
9950 19271.015 475.88527 0 3687.7211 -1.8196764
10000 21122.24 167.82714 0 3688.2005 -3.8464842
Loop time of 6.61148 on 1 procs for 10000 steps with 81 atoms
Performance: 13068.179 tau/day, 1512.521 timesteps/s
97.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.14595 | 0.14595 | 0.14595 | 0.0 | 2.21
Neigh | 0.10704 | 0.10704 | 0.10704 | 0.0 | 1.62
Comm | 0.013317 | 0.013317 | 0.013317 | 0.0 | 0.20
Output | 0.0047956 | 0.0047956 | 0.0047956 | 0.0 | 0.07
Modify | 6.3318 | 6.3318 | 6.3318 | 0.0 | 95.77
Other | | 0.008603 | | | 0.13
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 95 ave 95 max 95 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 744 ave 744 max 744 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 744
Ave neighs/atom = 9.18519
Neighbor list builds = 992
Dangerous builds = 941
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:06

338
examples/rigid/log.27Nov18.rigid.poems.g++.4 Normal file
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@ -0,0 +1,338 @@
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 2 by 2 MPI processor grid
reading atoms ...
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
#group clump1 id <> 1 9
#group clump2 id <> 10 18
#group clump3 id <> 19 27
#group clump4 id <> 28 36
#group clump5 id <> 37 45
#group clump6 id <> 46 54
#group clump7 id <> 55 63
#group clump8 id <> 64 72
#group clump9 id <> 73 81
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 9 18
10 atoms in group clump2
group clump3 id <> 18 27
10 atoms in group clump3
group clump4 id <> 27 36
10 atoms in group clump4
group clump5 id <> 36 45
10 atoms in group clump5
group clump6 id <> 45 54
10 atoms in group clump6
group clump7 id <> 54 63
10 atoms in group clump7
group clump8 id <> 63 72
10 atoms in group clump8
group clump9 id <> 72 81
10 atoms in group clump9
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
1 clusters, 9 bodies, 8 joints, 81 atoms
# 2 chains of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 37 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
#dump 1 all atom 50 dump.rigid.poems
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
timestep 0.0001
thermo 50
run 10000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 18 18 18
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.263 | 3.357 | 3.638 Mbytes
Step Temp E_pair E_mol TotEng Press
0 217.7783 3430.3907 0 3466.6871 -2.7403788
50 13679.637 1404.2468 0 3684.1863 12.446066
100 16777.225 888.87665 0 3685.0808 -31.828677
150 19595.365 418.45042 0 3684.3446 40.709078
200 18524.188 596.47273 0 3683.8375 -0.8159371
250 21015.789 180.96521 0 3683.5967 -10.042469
300 20785.513 219.25314 0 3683.5053 2.6452719
350 21072.46 171.2554 0 3683.3321 7.0609024
400 19956.414 356.36381 0 3682.4328 19.320259
450 20724.42 227.73284 0 3681.8028 8.1259249
500 20152.578 322.71466 0 3681.4777 5.4929878
550 20017.022 345.29701 0 3681.4673 5.4661666
600 17897.743 698.72196 0 3681.6791 3.2854742
650 17297.758 796.60256 0 3679.5623 15.191113
700 18581.934 584.29715 0 3681.2861 5.1588289
750 21774.158 52.821062 0 3681.8474 -10.775664
800 21604.055 81.188546 0 3681.8644 -3.2045743
850 17821.483 711.53827 0 3681.7854 7.4384276
900 21033.292 175.98127 0 3681.5299 -16.345167
950 20968.166 186.59847 0 3681.2929 -2.330456
1000 20490.66 266.19375 0 3681.3037 11.787983
1050 20222.396 310.94072 0 3681.34 -8.3459539
1100 21321.687 127.61533 0 3681.2299 -1.2184718
1150 20849.582 206.01695 0 3680.9472 -0.8669916
1200 21815.003 45.317417 0 3681.1512 1.5988314
1250 18655.437 572.41453 0 3681.654 10.064076
1300 20780.781 217.36504 0 3680.8286 6.0538619
1350 20558.972 254.3648 0 3680.8601 -3.6773987
1400 21485.029 99.812949 0 3680.6511 -16.185471
1450 21771.108 52.15959 0 3680.6775 -2.4756681
1500 21520.948 93.503949 0 3680.3286 2.1023578
1550 21351.418 121.6814 0 3680.2511 5.5159978
1600 20778.805 216.92171 0 3680.0559 15.089182
1650 21477.639 100.2182 0 3679.8247 -1.1045944
1700 18501.343 596.47853 0 3680.0357 -15.67963
1750 18563.643 587.34767 0 3681.2882 33.532167
1800 19110.19 494.82264 0 3679.8543 18.024034
1850 21364.196 119.23454 0 3679.9339 2.5291491
1900 20146.643 322.14595 0 3679.9197 5.731152
1950 20692.67 231.25357 0 3680.0319 4.2977641
2000 20943.904 189.11223 0 3679.763 -22.645645
2050 19668.152 401.81407 0 3679.8394 3.6255896
2100 20280.572 299.73976 0 3679.8351 7.4809355
2150 19182.121 483.47905 0 3680.4992 22.615309
2200 21299.76 130.77281 0 3680.7327 4.7114154
2250 20487.784 266.4995 0 3681.1302 -8.6406776
2300 18655.125 571.91487 0 3681.1023 -5.2671669
2350 21512.614 95.766913 0 3681.2025 -9.3523428
2400 21467.773 103.31519 0 3681.2773 -29.600307
2450 20096.937 332.80159 0 3682.2911 35.890912
2500 20761.446 222.16118 0 3682.4022 -12.528127
2550 20409.6 280.67234 0 3682.2723 -22.277373
2600 21469.964 103.95529 0 3682.2826 -10.038267
2650 20708.138 231.00516 0 3682.3615 5.3659502
2700 18584.743 585.07862 0 3682.5357 21.785261
2750 20503.019 264.91491 0 3682.0847 -4.5583917
2800 20584.075 251.44664 0 3682.1258 -6.5084595
2850 17277.076 802.33356 0 3681.8462 15.519513
2900 19392.956 449.92915 0 3682.0885 -4.3829957
2950 18371.786 620.29835 0 3682.2626 7.2117592
3000 20412.015 280.25302 0 3682.2555 0.32492606
3050 20858.248 205.65269 0 3682.0273 4.5055715
3100 21561.094 88.438447 0 3681.9541 -3.7523733
3150 15471.278 1103.4497 0 3681.9961 -14.576367
3200 15386.973 1117.8815 0 3682.377 15.051163
3250 19741.037 392.04755 0 3682.2204 -2.6610995
3300 20870.191 203.58229 0 3681.9475 -4.7795545
3350 16648.228 907.66571 0 3682.3704 -8.9242511
3400 20104.016 331.58603 0 3682.2554 6.4783858
3450 21421.316 112.28228 0 3682.5015 -8.3484987
3500 19284.533 467.80739 0 3681.8962 -12.835452
3550 20160.125 322.4476 0 3682.4684 1.6574827
3600 16682.415 902.73752 0 3683.14 22.383296
3650 16762.19 890.14636 0 3683.8446 16.119412
3700 17858.568 707.37212 0 3683.8 -1.6582504
3750 20029.881 345.15986 0 3683.4733 -3.1415889
3800 20734 227.99158 0 3683.6582 -7.9580418
3850 20741.089 226.39408 0 3683.2423 8.3055765
3900 18671.251 571.42296 0 3683.2981 -3.7468858
3950 19547.209 423.14256 0 3681.0108 5.8312279
4000 19739.799 393.58799 0 3683.5544 18.604884
4050 20014.121 347.8176 0 3683.5044 9.93387
4100 20503.654 266.08691 0 3683.3626 8.1304118
4150 18309.702 632.29807 0 3683.9151 -0.0021480359
4200 20509.423 265.60353 0 3683.8408 -2.1658857
4250 21805.541 50.325935 0 3684.5828 1.082842
4300 21420.551 114.90431 0 3684.9962 -1.7985998
4350 20256.928 308.74187 0 3684.8966 -11.669472
4400 21633.488 79.629274 0 3685.2106 -0.96131785
4450 20793.327 219.66955 0 3685.2241 1.3752349
4500 18719.484 564.86754 0 3684.7816 2.6308699
4550 20966.335 190.68308 0 3685.0722 -18.587627
4600 19428.962 446.59618 0 3684.7565 -4.4051672
4650 18408.956 616.85009 0 3685.0095 2.777272
4700 19215.779 482.57562 0 3685.2054 19.441016
4750 20155.927 326.13401 0 3685.4553 6.1734993
4800 20918.085 199.31832 0 3685.6659 3.4407437
4850 20236.958 312.07276 0 3684.899 3.2612893
4900 21419.89 115.36879 0 3685.3505 -4.675951
4950 19707.901 401.14828 0 3685.7985 -10.730734
5000 19407.201 450.64394 0 3685.1775 17.518981
5050 21527.598 97.655186 0 3685.5882 -9.2294707
5100 21581.933 88.595517 0 3685.5843 -20.669485
5150 21161.214 158.48503 0 3685.3541 -2.7587502
5200 21166.679 157.24762 0 3685.0275 -18.180044
5250 20909.576 200.23507 0 3685.1644 -16.617303
5300 21911.746 33.236563 0 3685.1942 -5.8313967
5350 20857.303 208.87453 0 3685.0916 12.176312
5400 20958.96 191.96694 0 3685.1269 3.6116429
5450 20433.179 279.61178 0 3685.1415 13.324529
5500 19604.675 416.88499 0 3684.3308 21.536484
5550 18171.145 655.92915 0 3684.4534 -9.2269804
5600 19799.907 385.12116 0 3685.1056 22.202165
5650 19711.882 399.30581 0 3684.6194 15.93063
5700 17908.833 699.52405 0 3684.3295 0.35530356
5750 18606.518 583.538 0 3684.6243 -4.4540843
5800 21814.053 48.974627 0 3684.6501 -1.5206358
5850 18029.107 679.9357 0 3684.7868 12.137677
5900 21090.739 169.64502 0 3684.7682 -1.5051545
5950 21086.26 170.29075 0 3684.6674 -2.8164474
6000 21285.771 136.95608 0 3684.5846 -26.582739
6050 21203.994 150.87822 0 3684.8772 -2.6617226
6100 21481.553 104.57796 0 3684.8368 -16.524974
6150 20354.4 292.57675 0 3684.9767 2.7960207
6200 21326.591 130.75243 0 3685.1843 -1.5929194
6250 21505.087 101.07817 0 3685.2593 -3.7821931
6300 21296.273 135.6593 0 3685.0382 -0.55635908
6350 21295.389 135.86485 0 3685.0964 5.6614093
6400 16552.242 926.02655 0 3684.7336 14.177218
6450 20148.951 327.1151 0 3685.2736 7.4561085
6500 20962.151 191.79415 0 3685.486 -4.5436711
6550 21710.328 67.433972 0 3685.8219 -5.7678572
6600 20698.571 234.79099 0 3684.5528 -2.1984068
6650 17892.287 704.05484 0 3686.1026 11.525836
6700 21272.999 141.26589 0 3686.7657 0.44088069
6750 19558.993 426.46448 0 3686.2966 -16.907401
6800 20350.247 295.23951 0 3686.9474 1.1284348
6850 18665.05 573.5326 0 3684.3742 17.088712
6900 19769.199 392.1551 0 3687.0216 6.7562425
6950 19439.159 446.99138 0 3686.8512 -6.0105763
7000 19379.907 456.53471 0 3686.5192 -9.0505095
7050 19983.754 356.02523 0 3686.651 -5.6274314
7100 19867.737 375.47627 0 3686.7658 17.315482
7150 19258.794 477.47344 0 3687.2724 14.316676
7200 21282.428 139.96051 0 3687.0318 -0.77043459
7250 19828.603 381.98919 0 3686.7564 6.5142869
7300 20574.582 257.8245 0 3686.9215 -3.6547118
7350 21613.467 84.771568 0 3687.0161 -7.5188826
7400 21817.009 50.844944 0 3687.0131 -14.888864
7450 14937.538 1197.4257 0 3687.0154 1.7540499
7500 18326.914 632.40374 0 3686.8894 8.3397357
7550 13611.007 1418.4727 0 3686.9739 -19.379482
7600 19173.985 491.9482 0 3687.6123 17.229001
7650 16911.504 867.33649 0 3685.9204 -21.042834
7700 21752.116 61.143705 0 3686.4963 -10.344487
7750 20208.337 318.26355 0 3686.3197 13.385814
7800 21649.909 77.950987 0 3686.2692 -1.7911084
7850 20139.64 329.50319 0 3686.1098 -5.5805093
7900 21355.026 126.7642 0 3685.9352 -7.7062172
7950 21336.178 129.88925 0 3685.9188 -2.059298
8000 21047.596 177.71546 0 3685.6482 0.37963466
8050 19217.351 482.62331 0 3685.5152 6.5582595
8100 20499.057 268.7173 0 3685.2268 -1.1959737
8150 21494.301 102.83829 0 3685.2219 -1.6427647
8200 20074.928 339.19817 0 3685.0195 6.285123
8250 17335.157 793.47566 0 3682.6685 22.877381
8300 17340.544 794.62619 0 3684.7168 3.9147755
8350 20529.345 262.51162 0 3684.0691 4.031768
8400 18884.747 537.47827 0 3684.9361 22.853404
8450 20341.86 293.10484 0 3683.4148 0.33856656
8500 19300.282 467.58127 0 3684.2949 12.35507
8550 21631.936 78.254534 0 3683.5772 -10.992959
8600 20204.913 316.83233 0 3684.3178 20.74228
8650 21018.189 181.32054 0 3684.352 1.8412068
8700 20161.304 323.97907 0 3684.1964 -2.646629
8750 19081.79 504.00155 0 3684.2998 -10.088053
8800 20834.489 211.76247 0 3684.1773 14.896336
8850 20929.355 196.18335 0 3684.4092 -1.2602398
8900 21491.074 102.47788 0 3684.3235 -1.4696758
8950 20474.735 271.69461 0 3684.1504 -6.9489258
9000 21128.641 162.40732 0 3683.8474 -7.7928168
9050 18421.801 614.46442 0 3684.7646 24.40313
9100 19301.292 466.98873 0 3683.8707 4.4687046
9150 21575.705 88.213763 0 3684.1646 -0.94696984
9200 20004.776 350.05448 0 3684.1838 -7.3466605
9250 21384.079 120.14472 0 3684.1578 -8.3773844
9300 21980.599 20.702393 0 3684.1356 -12.666293
9350 21686.606 69.517984 0 3683.9524 -8.8366533
9400 20732.704 228.46247 0 3683.9131 -6.4080307
9450 19798.859 384.34696 0 3684.1568 7.6198484
9500 20270.695 305.22664 0 3683.6758 1.5862486
9550 16496.156 935.28481 0 3684.6441 15.001468
9600 20642.429 241.08853 0 3681.4934 -9.2159382
9650 21292.587 135.4474 0 3684.2119 -0.54770976
9700 18888.158 536.60518 0 3684.6315 5.3236926
9750 18750.018 559.35922 0 3684.3623 -9.9424949
9800 20544.772 259.71076 0 3683.8394 8.732202
9850 16698.125 901.90076 0 3684.9216 9.9553329
9900 21450.963 109.58687 0 3684.7474 -4.8001999
9950 20664.461 240.66995 0 3684.7468 -3.4840781
10000 18951.367 526.45428 0 3685.0155 21.512727
Loop time of 8.99246 on 4 procs for 10000 steps with 81 atoms
Performance: 9608.051 tau/day, 1112.043 timesteps/s
93.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.01308 | 0.038162 | 0.084123 | 14.4 | 0.42
Neigh | 0.017227 | 0.032774 | 0.061983 | 10.0 | 0.36
Comm | 1.329 | 1.5822 | 1.8017 | 13.5 | 17.60
Output | 0.014984 | 0.029676 | 0.046035 | 6.6 | 0.33
Modify | 6.8022 | 7.1104 | 7.4356 | 8.6 | 79.07
Other | | 0.1992 | | | 2.22
Nlocal: 20.25 ave 81 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 46.25 ave 95 max 14 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 249.25 ave 997 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 997
Ave neighs/atom = 12.3086
Neighbor list builds = 993
Dangerous builds = 943
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:09

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 1 by 1 MPI processor grid
reading atoms ...
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
#group clump1 id <> 1 9
#group clump2 id <> 10 18
#group clump3 id <> 19 27
#group clump4 id <> 28 36
#group clump5 id <> 37 45
#group clump6 id <> 46 54
#group clump7 id <> 55 63
#group clump8 id <> 64 72
#group clump9 id <> 73 81
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 36 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 2 chains of connected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 9 18
10 atoms in group clump2
group clump3 id <> 18 27
10 atoms in group clump3
group clump4 id <> 27 36
10 atoms in group clump4
group clump5 id <> 37 45
9 atoms in group clump5
group clump6 id <> 45 54
10 atoms in group clump6
group clump7 id <> 54 63
10 atoms in group clump7
group clump8 id <> 63 72
10 atoms in group clump8
group clump9 id <> 72 81
10 atoms in group clump9
fix 1 all poems group clump1 clump2 clump3 clump4
1 clusters, 4 bodies, 3 joints, 36 atoms
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
1 clusters, 5 bodies, 4 joints, 45 atoms
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
#dump 1 all atom 50 dump.rigid.poems2
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
timestep 0.0001
thermo 50
run 10000
WARNING: More than one fix poems (src/POEMS/fix_poems.cpp:363)
WARNING: More than one fix poems (src/POEMS/fix_poems.cpp:363)
WARNING: One or more atoms are time integrated more than once (src/modify.cpp:283)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 18 18 18
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.854 | 3.854 | 3.854 Mbytes
Step Temp E_pair E_mol TotEng Press
0 196.00047 3632.2347 0 3668.5311 -2.7403788
50 12167.633 1505.5478 0 3758.8133 35.125973
100 17556.978 512.66277 0 3763.9549 11.137534
150 19579.586 138.04942 0 3763.8987 -29.953971
200 19757.51 105.30542 0 3764.1036 -0.030645317
250 18218.374 390.10747 0 3763.8804 13.711001
300 19383.039 174.40688 0 3763.8586 5.7240693
350 20125.986 36.972611 0 3764.0071 1.9559205
400 18888.816 266.10975 0 3764.0386 9.6362168
450 19307.656 188.2511 0 3763.743 1.9326206
500 16331.197 738.56392 0 3762.8597 9.1715579
550 19318.722 186.16172 0 3763.7027 3.0115336
600 19455.268 161.20621 0 3764.0336 0.55208034
650 18487.011 340.03216 0 3763.5528 -8.0359122
700 17321.201 556.32471 0 3763.9545 -13.631751
750 18979.187 249.04389 0 3763.7082 -2.6072455
800 19342.456 181.85552 0 3763.7918 8.1918726
850 19070.641 232.19342 0 3763.7936 7.3148472
900 19478.873 156.65987 0 3763.8586 2.4284987
950 19912.415 76.437437 0 3763.9216 -1.4667227
1000 16003.749 802.39753 0 3766.0548 46.642188
1050 19859.583 86.64176 0 3764.3424 -2.1961943
1100 19229.575 203.61488 0 3764.6473 -10.632365
1150 18821.6 279.15861 0 3764.64 -0.89495035
1200 19392.695 173.59744 0 3764.8373 1.8508753
1250 16459.624 717.32104 0 3765.3995 33.478127
1300 19343.863 182.59043 0 3764.7874 0.75890736
1350 20019.643 57.503573 0 3764.8448 0.31444671
1400 18549.582 329.31436 0 3764.4221 10.738303
1450 15163.926 957.47585 0 3765.6103 -17.923459
1500 19223.688 204.15175 0 3764.0939 -1.6134531
1550 18147.996 404.12677 0 3764.8668 8.4194779
1600 18615.043 317.42467 0 3764.6548 -2.3288934
1650 20120.654 38.887913 0 3764.935 -8.7620277
1700 19450.907 162.98272 0 3765.0025 2.3254731
1750 19374.632 177.37966 0 3765.2744 8.9328774
1800 19424.404 167.93966 0 3765.0514 0.081230261
1850 17936.249 442.84231 0 3764.3699 6.6010636
1900 19982.595 64.406198 0 3764.8868 -2.9529813
1950 16215.852 761.91287 0 3764.8485 13.994708
2000 18584.422 322.12049 0 3763.68 7.1654003
2050 20107.965 41.025754 0 3764.723 -0.3109069
2100 20002.333 60.593017 0 3764.7288 -6.7919784
2150 16949.762 626.59623 0 3765.441 3.508941
2200 20010.953 58.808279 0 3764.5403 -10.862172
2250 18982.73 247.00892 0 3762.3292 -0.53807815
2300 18401.298 354.87973 0 3762.5274 1.0920554
2350 19390.524 172.9415 0 3763.7793 -3.3524932
2400 16080.801 786.38838 0 3764.3146 -16.200514
2450 18870.412 268.74976 0 3763.2705 11.197736
2500 19688.29 117.58223 0 3763.5618 4.382644
2550 18870.825 268.78678 0 3763.384 -5.6623656
2600 17019.35 611.70808 0 3763.4395 6.3109641
2650 18753.285 291.0596 0 3763.8902 2.4120296
2700 19742.456 107.20901 0 3763.2193 -0.33061303
2750 19522.438 148.16759 0 3763.4339 -1.6254851
2800 18304.801 372.55152 0 3762.3295 22.6368
2850 18465.36 343.48495 0 3762.9961 4.4169272
2900 20151.999 31.372926 0 3763.2245 1.2013699
2950 15498.143 892.80071 0 3762.8272 13.263724
3000 18728.301 294.65113 0 3762.855 8.1897838
3050 18538.466 330.25223 0 3763.3015 8.5865739
3100 19081.409 229.5907 0 3763.1849 -4.8573813
3150 18498.802 337.11548 0 3762.8195 1.0555321
3200 19925.897 73.358029 0 3763.339 -7.7325108
3250 19780.108 100.23785 0 3763.2209 -5.5974972
3300 19221.043 203.82387 0 3763.2763 4.2703251
3350 19025.292 240.11329 0 3763.3156 5.7708328
3400 18153.696 401.52086 0 3763.3164 21.076943
3450 18611.375 316.50396 0 3763.0548 -3.5484945
3500 19931.319 71.969274 0 3762.9543 1.8764978
3550 19747.562 106.05439 0 3763.0103 -2.5506186
3600 18491.39 338.4134 0 3762.7449 -4.0527808
3650 19757.998 104.19207 0 3763.0806 1.4865598
3700 20108.003 39.345514 0 3763.0498 0.062827129
3750 19222.505 203.28065 0 3763.0039 0.33719277
3800 19286.383 191.08831 0 3762.6406 -0.1826802
3850 19450.083 161.09138 0 3762.9587 -0.2708263
3900 18002.304 429.25655 0 3763.0166 -4.6832439
3950 17186.829 582.26502 0 3765.0111 55.816834
4000 16826.434 645.84974 0 3761.856 19.675962
4050 19227.526 202.18151 0 3762.8344 -0.2596098
4100 19908.792 76.084531 0 3762.8978 -2.796813
4150 17821.329 462.63065 0 3762.8768 13.069155
4200 19917.133 74.574998 0 3762.9329 -6.4181155
4250 19012.618 241.96787 0 3762.823 4.0847974
4300 19077.34 229.98133 0 3762.8221 4.324323
4350 19361.128 177.47406 0 3762.8681 -7.377974
4400 18565.044 324.95107 0 3762.9223 2.5229032
4450 19352.406 178.98756 0 3762.7665 0.10862717
4500 18482.218 340.15496 0 3762.788 12.518301
4550 18359.732 362.83749 0 3762.7879 3.7500902
4600 19623.618 128.71624 0 3762.7196 -1.1328521
4650 17565.707 509.99904 0 3762.9078 1.7135935
4700 19876.052 81.892814 0 3762.6431 0.32476108
4750 19022.676 239.92262 0 3762.6403 -0.24613022
4800 18862.685 269.24248 0 3762.3324 6.2733979
4850 19899.174 77.426145 0 3762.4584 0.42535238
4900 18250.865 382.72867 0 3762.5185 23.308462
4950 18895.847 263.22651 0 3762.4575 8.0634675
5000 19096.705 225.69358 0 3762.1204 3.6816481
5050 16546.294 698.91312 0 3763.0416 17.453618
5100 19501.208 151.20999 0 3762.5449 -1.1231291
5150 19479.879 155.00669 0 3762.3917 -3.983378
5200 17397.818 541.23039 0 3763.0485 6.1109992
5250 18564.869 324.10557 0 3762.0442 9.2244762
5300 16271.663 747.52374 0 3760.7947 -6.5256602
5350 19831.418 89.851887 0 3762.3367 -2.3453958
5400 18723.697 294.67435 0 3762.0256 4.6822081
5450 19547.28 142.21934 0 3762.086 -5.5243408
5500 19415.447 166.68729 0 3762.1404 -9.5658991
5550 18492.721 337.54773 0 3762.1256 6.5184903
5600 19391.389 171.14375 0 3762.1416 -0.53835361
5650 18503.465 334.62751 0 3761.1951 4.6580363
5700 18153.344 399.91064 0 3761.6409 12.851587
5750 18342.297 365.14769 0 3761.8694 2.7148176
5800 19583.241 135.64969 0 3762.1758 -1.089608
5850 15967.283 804.18382 0 3761.088 11.278762
5900 19040.271 235.35509 0 3761.3312 5.1352158
5950 17920.962 443.17951 0 3761.8762 4.9621366
6000 19100.92 224.3946 0 3761.602 -9.537589
6050 17982.119 432.3251 0 3762.3472 -2.851617
6100 16233.096 755.46191 0 3761.5908 25.113316
6150 18316.543 370.01118 0 3761.9635 -1.7445703
6200 18483.464 339.13282 0 3761.9966 -2.0857447
6250 18609.406 315.56032 0 3761.7467 -12.289208
6300 17167.919 582.68212 0 3761.9264 -3.8263397
6350 17870.329 452.58116 0 3761.9013 -3.3843134
6400 19309.717 186.11786 0 3761.9913 -4.9462739
6450 17964.073 435.39924 0 3762.0794 12.272972
6500 18772.847 285.61959 0 3762.0727 6.7928648
6550 18915.116 259.41365 0 3762.213 -4.1449761
6600 19446.628 161.18763 0 3762.415 -2.1906581
6650 16348.787 734.99282 0 3762.546 -9.9624546
6700 19066.684 231.43863 0 3762.3061 -5.362833
6750 14890.323 1004.547 0 3762.0143 37.373013
6800 18235.19 385.253 0 3762.1401 0.21012662
6850 16447.997 716.11276 0 3762.0382 -9.2095411
6900 18343.362 364.81902 0 3761.7379 10.417932
6950 16014.084 797.13348 0 3762.7046 6.7906777
7000 19120.393 221.29236 0 3762.1059 -1.3461375
7050 18055.409 418.30136 0 3761.8957 1.5772317
7100 18407.231 353.41868 0 3762.1652 0.61071769
7150 18728.136 293.64021 0 3761.8136 5.1649654
7200 17706.628 483.07628 0 3762.0815 18.000708
7250 19349.505 178.89673 0 3762.1385 2.540201
7300 20016.293 55.389159 0 3762.1101 -1.5793163
7350 19398.573 169.86661 0 3762.1949 -5.060123
7400 19466.526 157.37407 0 3762.2862 1.7158273
7450 18440.348 347.09196 0 3761.9712 12.781963
7500 19989.907 60.555934 0 3762.3906 -1.5033319
7550 19667.28 120.27403 0 3762.363 -3.3502366
7600 18497.707 336.15863 0 3761.66 1.7887539
7650 17901.957 447.17282 0 3762.3501 0.016725252
7700 19758.725 103.3129 0 3762.3361 -23.534448
7750 19443.957 161.6532 0 3762.386 -10.323924
7800 19776.178 100.1773 0 3762.4324 6.0854422
7850 19242.512 198.86705 0 3762.2952 5.2823659
7900 19499.929 151.30366 0 3762.4017 12.299911
7950 19630.317 127.19541 0 3762.4393 8.0799632
8000 19872.384 82.421129 0 3762.4923 2.2126691
8050 17747.038 476.27982 0 3762.7683 -7.7042786
8100 18832.654 274.78106 0 3762.3095 13.882157
8150 19949.814 68.09711 0 3762.5072 -0.54410896
8200 17555.866 511.02517 0 3762.1115 6.2471175
8250 17800.1 465.9992 0 3762.314 13.583485
8300 19755.224 103.89732 0 3762.2721 -1.487243
8350 17583.61 506.17539 0 3762.3995 -9.7819128
8400 18529.003 330.75623 0 3762.0532 14.731228
8450 20155.902 29.797078 0 3762.3716 -8.5711085
8500 18047.548 420.54645 0 3762.685 7.3875118
8550 19790.794 97.493375 0 3762.4553 -3.3427911
8600 19997.902 59.172074 0 3762.4874 3.3479688
8650 19987.319 61.148363 0 3762.5037 -1.889232
8700 19363.91 176.41833 0 3762.3276 -9.4291288
8750 18712.689 296.3979 0 3761.7107 5.9221369
8800 19783.17 98.860518 0 3762.4105 -3.5262066
8850 18796.049 281.60057 0 3762.3504 -8.2913002
8900 16738.277 662.62261 0 3762.3035 8.5838631
8950 17869.613 452.25006 0 3761.4377 11.561101
9000 18682.512 302.27997 0 3762.0043 3.8878724
9050 17513.759 518.50265 0 3761.7914 23.05778
9100 17500.686 521.57944 0 3762.4473 -2.8435751
9150 19645.683 124.43597 0 3762.5254 -3.0193092
9200 18898.897 262.76552 0 3762.5612 3.5891701
9250 20114.279 37.614866 0 3762.4813 -0.58120871
9300 19562.613 139.54073 0 3762.2468 -3.2630158
9350 19679.811 118.05865 0 3762.468 -3.4644363
9400 19297.384 188.84527 0 3762.4349 0.40498037
9450 18267.029 379.52581 0 3762.309 -0.13762867
9500 19951.072 67.63844 0 3762.2814 -7.575539
9550 19134.562 218.46835 0 3761.9057 -1.9626244
9600 19089.093 227.29178 0 3762.3089 -1.94158
9650 16964.603 620.71289 0 3762.3061 16.987042
9700 18846.881 271.3129 0 3761.4761 3.4458802
9750 19309.225 186.0142 0 3761.7966 9.4048627
9800 16359.704 733.51007 0 3763.0849 15.870164
9850 19958.532 66.203725 0 3762.2282 6.0043645
9900 19864.564 83.502384 0 3762.1253 -0.65360617
9950 18996.789 244.25101 0 3762.1749 -2.4961826
10000 17933.494 441.33587 0 3762.3532 -6.0731708
Loop time of 6.84978 on 1 procs for 10000 steps with 81 atoms
Performance: 12613.550 tau/day, 1459.902 timesteps/s
96.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.1054 | 0.1054 | 0.1054 | 0.0 | 1.54
Neigh | 0.081336 | 0.081336 | 0.081336 | 0.0 | 1.19
Comm | 0.017124 | 0.017124 | 0.017124 | 0.0 | 0.25
Output | 0.0050254 | 0.0050254 | 0.0050254 | 0.0 | 0.07
Modify | 6.6313 | 6.6313 | 6.6313 | 0.0 | 96.81
Other | | 0.00962 | | | 0.14
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 71 ave 71 max 71 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 612 ave 612 max 612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 612
Ave neighs/atom = 7.55556
Neighbor list builds = 989
Dangerous builds = 906
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:06

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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
units lj
atom_style atomic
pair_style lj/cut 2.5
read_data data.rigid
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 2 by 2 MPI processor grid
reading atoms ...
81 atoms
velocity all create 100.0 4928459
# unconnected bodies
#group clump1 id <> 1 9
#group clump2 id <> 10 18
#group clump3 id <> 19 27
#group clump4 id <> 28 36
#group clump5 id <> 37 45
#group clump6 id <> 46 54
#group clump7 id <> 55 63
#group clump8 id <> 64 72
#group clump9 id <> 73 81
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
#group clump1 id <> 1 9
#group clump2 id <> 9 18
#group clump3 id <> 18 27
#group clump4 id <> 27 36
#group clump5 id <> 36 45
#group clump6 id <> 45 54
#group clump7 id <> 54 63
#group clump8 id <> 63 72
#group clump9 id <> 72 81
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 2 chains of connected bodies
group clump1 id <> 1 9
9 atoms in group clump1
group clump2 id <> 9 18
10 atoms in group clump2
group clump3 id <> 18 27
10 atoms in group clump3
group clump4 id <> 27 36
10 atoms in group clump4
group clump5 id <> 37 45
9 atoms in group clump5
group clump6 id <> 45 54
10 atoms in group clump6
group clump7 id <> 54 63
10 atoms in group clump7
group clump8 id <> 63 72
10 atoms in group clump8
group clump9 id <> 72 81
10 atoms in group clump9
fix 1 all poems group clump1 clump2 clump3 clump4
1 clusters, 4 bodies, 3 joints, 36 atoms
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
1 clusters, 5 bodies, 4 joints, 45 atoms
neigh_modify exclude group clump1 clump1
neigh_modify exclude group clump2 clump2
neigh_modify exclude group clump3 clump3
neigh_modify exclude group clump4 clump4
neigh_modify exclude group clump5 clump5
neigh_modify exclude group clump6 clump6
neigh_modify exclude group clump7 clump7
neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
#dump 1 all atom 50 dump.rigid.poems2
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
timestep 0.0001
thermo 50
run 10000
WARNING: More than one fix poems (src/POEMS/fix_poems.cpp:363)
WARNING: More than one fix poems (src/POEMS/fix_poems.cpp:363)
WARNING: One or more atoms are time integrated more than once (src/modify.cpp:283)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 18 18 18
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.825 | 3.919 | 4.201 Mbytes
Step Temp E_pair E_mol TotEng Press
0 196.00047 3632.2347 0 3668.5311 -2.7403788
50 12167.633 1505.5478 0 3758.8133 35.125973
100 17556.978 512.66277 0 3763.9549 11.137534
150 19579.586 138.04942 0 3763.8987 -29.953971
200 19757.51 105.30542 0 3764.1036 -0.030645317
250 18218.374 390.10747 0 3763.8804 13.711001
300 19383.039 174.40688 0 3763.8586 5.7240693
350 20125.986 36.972611 0 3764.0071 1.9559205
400 18888.816 266.10975 0 3764.0386 9.6362168
450 19307.656 188.2511 0 3763.743 1.9326206
500 16331.197 738.56392 0 3762.8597 9.1715579
550 19318.722 186.16172 0 3763.7027 3.0115336
600 19455.268 161.20621 0 3764.0336 0.55208034
650 18487.011 340.03216 0 3763.5528 -8.0359122
700 17321.201 556.32471 0 3763.9545 -13.631751
750 18979.187 249.04389 0 3763.7082 -2.6072455
800 19342.456 181.85552 0 3763.7918 8.1918726
850 19070.641 232.19342 0 3763.7936 7.3148472
900 19478.873 156.65987 0 3763.8586 2.4284987
950 19912.415 76.437437 0 3763.9216 -1.4667227
1000 16003.749 802.39753 0 3766.0548 46.642188
1050 19859.583 86.64176 0 3764.3424 -2.1961943
1100 19229.575 203.61488 0 3764.6473 -10.632365
1150 18821.6 279.15861 0 3764.64 -0.89495035
1200 19392.695 173.59744 0 3764.8373 1.8508753
1250 16459.624 717.32104 0 3765.3995 33.478127
1300 19343.863 182.59043 0 3764.7874 0.75890736
1350 20019.643 57.503573 0 3764.8448 0.31444671
1400 18549.582 329.31436 0 3764.4221 10.738303
1450 15163.926 957.47585 0 3765.6103 -17.923459
1500 19223.688 204.15176 0 3764.0939 -1.6134529
1550 18147.996 404.12677 0 3764.8668 8.4194781
1600 18615.043 317.42468 0 3764.6548 -2.3288926
1650 20120.654 38.887908 0 3764.935 -8.7620288
1700 19450.907 162.98267 0 3765.0025 2.3254739
1750 19374.631 177.3797 0 3765.2744 8.9328773
1800 19424.404 167.93965 0 3765.0514 0.081228843
1850 17936.227 442.84645 0 3764.3699 6.6011251
1900 19982.595 64.406244 0 3764.8868 -2.952971
1950 16215.818 761.91942 0 3764.8486 13.994877
2000 18584.433 322.11846 0 3763.6801 7.1653695
2050 20107.965 41.025796 0 3764.723 -0.31089763
2100 20002.329 60.593879 0 3764.7288 -6.7919882
2150 16949.817 626.58598 0 3765.4409 3.5087505
2200 20010.954 58.8082 0 3764.5403 -10.862143
2250 18982.732 247.00854 0 3762.3293 -0.53812607
2300 18401.276 354.88369 0 3762.5274 1.0921058
2350 19390.535 172.93951 0 3763.7793 -3.3524354
2400 16080.475 786.44896 0 3764.3146 -16.201558
2450 18870.293 268.77171 0 3763.2704 11.199749
2500 19688.508 117.54164 0 3763.5617 4.3806994
2550 18870.328 268.87896 0 3763.3841 -5.6641099
2600 17020.211 611.54841 0 3763.4394 6.3081434
2650 18748.838 291.88478 0 3763.8917 2.4175163
2700 19743.991 106.92945 0 3763.224 -0.33916964
2750 19525.446 147.60906 0 3763.4324 -1.6251174
2800 18257.411 381.40184 0 3762.4038 23.39495
2850 18496.796 337.65425 0 3762.9868 4.3657735
2900 20163.418 29.253902 0 3763.2203 1.4431917
2950 16823.317 646.69817 0 3762.1273 4.9041552
3000 19223.007 203.2529 0 3763.069 4.0414458
3050 17391.02 542.93746 0 3763.4968 15.139863
3100 19205.6 206.57791 0 3763.1705 4.8519241
3150 19835.659 90.247763 0 3763.5179 -14.900053
3200 18962.776 251.5838 0 3763.2089 -13.706561
3250 19418.837 167.29058 0 3763.3716 -2.0866468
3300 18628.291 313.69067 0 3763.3742 5.9919715
3350 17465.974 529.14439 0 3763.5841 14.122593
3400 18488.661 339.6186 0 3763.4448 21.526798
3450 19163.152 214.26098 0 3762.9928 4.1888096
3500 18000.27 429.81789 0 3763.2011 5.4734485
3550 19582.423 136.71887 0 3763.0935 -2.5335675
3600 19634.325 127.2219 0 3763.208 -1.9728322
3650 19428.114 165.40707 0 3763.2059 -2.3318779
3700 19861.116 85.356944 0 3763.3414 -3.9097609
3750 19337.239 182.43992 0 3763.4102 -3.3559651
3800 19493.146 153.40349 0 3763.2453 -0.71089657
3850 18607.616 317.74889 0 3763.6037 3.475832
3900 19719.59 111.5553 0 3763.3313 0.58876668
3950 19756.661 104.5522 0 3763.1931 3.7526698
4000 17904.708 447.1673 0 3762.854 12.270654
4050 19588.087 135.80435 0 3763.2279 0.94578945
4100 19065.901 232.38235 0 3763.1048 -2.7495195
4150 18775.075 286.2257 0 3763.0915 -3.7039858
4200 18800.725 281.46601 0 3763.0817 0.15619543
4250 19732.687 108.90618 0 3763.1075 3.0865861
4300 18278.151 377.63653 0 3762.4794 1.5768601
4350 17915.757 445.4804 0 3763.2133 -3.7040484
4400 15987.794 802.41575 0 3763.1183 22.252078
4450 19302.37 188.69495 0 3763.2079 0.91081327
4500 20039.32 52.304099 0 3763.2893 -2.0828905
4550 19535.953 145.4374 0 3763.2064 -3.3804255
4600 19700.723 114.79823 0 3763.0803 -1.1761163
4650 17804.641 465.85788 0 3763.0136 7.5947192
4700 19913.881 75.240289 0 3762.996 -2.1100557
4750 19982.484 62.535995 0 3762.996 -4.5821237
4800 17400.76 540.21707 0 3762.58 -5.8418778
4850 19199.88 206.90989 0 3762.4433 3.4536341
4900 19173.92 212.11327 0 3762.8392 5.0387071
4950 19236.635 200.57537 0 3762.9152 -1.4932783
5000 19077.616 230.04967 0 3762.9415 4.3742655
5050 19893.763 78.909747 0 3762.94 -1.5796711
5100 18884.746 265.68301 0 3762.8583 2.2767949
5150 17417.096 537.54036 0 3762.9286 -2.8632555
5200 18247.844 383.60092 0 3762.8312 10.384179
5250 19494.107 152.60532 0 3762.6251 -4.7617287
5300 18739.781 292.46206 0 3762.7919 23.210048
5350 19310.938 186.62363 0 3762.7232 14.895327
5400 19540.39 144.14287 0 3762.7336 6.094624
5450 20074.459 45.247888 0 3762.7403 -2.0871835
5500 19986.377 61.668045 0 3762.849 -2.4551918
5550 19038.904 237.07578 0 3762.7987 5.4250813
5600 19439.124 163.1438 0 3762.9816 4.1291468
5650 19480.321 155.58325 0 3763.0501 -3.5308058
5700 19869.291 83.651379 0 3763.1497 -7.8661592
5750 19991.447 61.068554 0 3763.1884 -6.8473586
5800 19454.072 160.36805 0 3762.9739 1.527662
5850 17994.409 430.95597 0 3763.2539 -5.6078082
5900 19209.794 205.74997 0 3763.1193 8.4113055
5950 19046.427 236.06321 0 3763.1793 10.463356
6000 19409.899 168.95271 0 3763.3785 2.542067
6050 18068.174 417.35443 0 3763.3125 10.498199
6100 19549.253 143.21885 0 3763.4509 2.3075797
6150 18464.719 344.0303 0 3763.4228 0.46469762
6200 19811.205 94.62725 0 3763.3689 1.2382763
6250 18715.36 297.26445 0 3763.0718 -3.4541762
6300 17115.664 594.09913 0 3763.6666 4.2065564
6350 18155.927 400.71764 0 3762.9264 1.1521258
6400 19873.093 83.169067 0 3763.3716 0.16383592
6450 19991.88 61.13218 0 3763.3321 -1.3008128
6500 19434.416 164.40698 0 3763.3728 -13.593422
6550 19855.253 86.645329 0 3763.544 -0.85704037
6600 19251.141 198.41152 0 3763.4376 4.3027745
6650 19741.815 107.69047 0 3763.582 4.994835
6700 19633.466 127.69333 0 3763.5203 6.3677145
6750 16231.353 757.83705 0 3763.6431 -1.5978692
6800 18863.396 270.1114 0 3763.3329 -11.915909
6850 19644.779 125.29421 0 3763.2163 -1.151217
6900 18883.642 266.06889 0 3763.0397 -4.3950749
6950 19042.364 236.54144 0 3762.9052 5.5718878
7000 18351.868 364.38028 0 3762.8743 7.8958273
7050 19981.031 62.840667 0 3763.0316 -5.8572298
7100 19796.372 97.073665 0 3763.0685 -3.5178361
7150 19805.385 95.235221 0 3762.899 -2.5481726
7200 18722.055 295.86113 0 3762.9084 13.826356
7250 19537.304 144.54234 0 3762.5616 1.2288666
7300 18787.328 283.49504 0 3762.6299 9.0044469
7350 18886.005 265.52121 0 3762.9295 6.6791881
7400 19891.864 79.239278 0 3762.9178 -2.3882842
7450 18164.752 399.07065 0 3762.9137 3.9400481
7500 18702.612 299.582 0 3763.0286 4.7987316
7550 19884.986 80.231665 0 3762.6365 -0.75016515
7600 19549.059 142.16243 0 3762.3586 -2.1035756
7650 18223.668 387.9047 0 3762.658 -17.064339
7700 19428.4 164.79531 0 3762.6473 -2.8342541
7750 19239.584 199.93029 0 3762.8163 3.1746033
7800 19458.005 159.46176 0 3762.7961 1.714515
7850 18320.308 369.77051 0 3762.4202 2.1422976
7900 18817.415 278.04812 0 3762.7546 0.94492621
7950 19892.761 79.115928 0 3762.9606 1.4948501
8000 19592.344 134.7639 0 3762.9758 -1.8520224
8050 19316.109 185.70579 0 3762.7631 -4.8061205
8100 19867.017 83.850395 0 3762.9277 -3.496391
8150 19129.936 220.29802 0 3762.8789 -2.8357376
8200 18449.554 346.30415 0 3762.8883 1.4417837
8250 18405.197 354.49049 0 3762.8602 6.7020283
8300 18310.437 372.25376 0 3763.0755 3.9043508
8350 18842.702 273.55075 0 3762.94 -10.987272
8400 18574.308 323.33378 0 3763.0204 12.008785
8450 15368.628 918.21692 0 3764.2591 34.80292
8500 18432.887 349.54013 0 3763.0378 0.00064258465
8550 15777.73 841.79263 0 3763.5945 15.473699
8600 17205.381 576.4515 0 3762.6331 2.3985544
8650 19773.742 101.48276 0 3763.2869 2.3978892
8700 19059.824 232.99716 0 3762.5941 5.2611349
8750 19006.086 243.41125 0 3763.0568 4.7880403
8800 19492.691 153.0188 0 3762.7763 1.9118755
8850 19625.883 128.44474 0 3762.8675 3.4157389
8900 19916.97 74.635094 0 3762.9629 -10.157254
8950 16012.956 798.16801 0 3763.5302 16.904998
9000 19364.051 177.00354 0 3762.9389 -13.373346
9050 19133.929 219.61882 0 3762.9389 -7.3824392
9100 18657.168 307.85939 0 3762.8905 9.3071421
9150 17975.904 434.21548 0 3763.0867 6.9609506
9200 19075.282 230.41699 0 3762.8767 7.0961232
9250 20115.276 37.578674 0 3762.6298 1.8678552
9300 18195.486 393.20682 0 3762.7413 13.272552
9350 19617.155 129.85893 0 3762.6653 -2.0849447
9400 19276.325 193.03425 0 3762.724 -2.8963555
9450 18642.803 310.4759 0 3762.8467 3.407984
9500 19175.951 211.72785 0 3762.8298 -0.39025564
9550 17669.191 490.85942 0 3762.9319 5.3867954
9600 18481.199 340.29485 0 3762.7391 8.9004886
9650 20091.442 42.504743 0 3763.1422 -1.3206133
9700 19651.405 124.04835 0 3763.1975 1.4000525
9750 19138.245 219.03637 0 3763.1558 5.8352794
9800 19189.146 209.67958 0 3763.2251 6.214691
9850 19899.376 78.096337 0 3763.166 -0.75102404
9900 19447.247 161.27279 0 3762.6149 -6.4166376
9950 19807.083 95.152663 0 3763.1309 -0.88933698
10000 18972.157 249.56342 0 3762.9258 1.9189241
Loop time of 9.05599 on 4 procs for 10000 steps with 81 atoms
Performance: 9540.646 tau/day, 1104.241 timesteps/s
94.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.009043 | 0.030098 | 0.048276 | 8.1 | 0.33
Neigh | 0.012702 | 0.02622 | 0.04009 | 6.1 | 0.29
Comm | 0.99902 | 1.2924 | 1.6008 | 24.3 | 14.27
Output | 0.0057414 | 0.010684 | 0.024912 | 7.9 | 0.12
Modify | 7.2674 | 7.5881 | 7.9123 | 10.6 | 83.79
Other | | 0.1085 | | | 1.20
Nlocal: 20.25 ave 37 max 0 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 17.75 ave 33 max 4 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 144.75 ave 356 max 0 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 579
Ave neighs/atom = 7.14815
Neighbor list builds = 994
Dangerous builds = 958
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:09

62
examples/rigid/log.20Apr18.rigid.property.g++.4 → examples/rigid/log.27Nov18.rigid.property.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -12,7 +12,7 @@ fix 0 all property/atom i_bodies
read_data data.rigid-property fix 0 NULL Bodies
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 2 by 2 MPI processor grid
1 by 1 by 1 MPI processor grid
reading atoms ...
81 atoms
@ -108,7 +108,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.017 | 4.111 | 4.392 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.046 | 4.046 | 4.046 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
@ -162,8 +162,8 @@ Step Temp E_pair E_mol TotEng Press
2450 16738.464 -0.0023259756 0 5269.514 14.510746
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
2550 16738.581 -0.044940117 0 5269.5085 14.510315
2600 16738.427 -7.9722854e-05 0 5269.5046 14.510657
2650 16733.017 1.705148 0 5269.5067 14.596295
2600 16738.427 -7.972284e-05 0 5269.5046 14.510657
2650 16733.017 1.7051479 0 5269.5067 14.596295
2700 16738.761 -0.10614946 0 5269.5038 14.499584
2750 16733.973 1.4038179 0 5269.5064 14.598107
2800 16738.585 -0.046813448 0 5269.5076 14.511073
@ -171,7 +171,7 @@ Step Temp E_pair E_mol TotEng Press
2900 16738.465 -0.0026252725 0 5269.514 14.510277
2950 16738.476 -0.0082220764 0 5269.512 14.510223
3000 16738.66 -0.071284779 0 5269.507 14.509758
3050 16715.332 7.2419351 0 5269.476 14.870305
3050 16715.332 7.2419352 0 5269.476 14.870305
3100 16653.226 26.818761 0 5269.5009 14.496764
3150 16739.351 -0.30690375 0 5269.4886 13.643904
3200 16733.238 1.6025328 0 5269.4737 12.016934
@ -181,7 +181,7 @@ Step Temp E_pair E_mol TotEng Press
3400 16738.543 -0.042215005 0 5269.4991 12.092809
3450 16738.591 -0.059327511 0 5269.4972 12.092536
3500 16738.759 -0.11761245 0 5269.4918 12.09203
3550 16713.405 7.846062 0 5269.4737 12.389816
3550 16713.405 7.8460621 0 5269.4737 12.389816
3600 16734.939 1.0821936 0 5269.4891 12.173591
3650 16738.808 -0.13663194 0 5269.4882 12.027009
3700 16738.602 -0.070934368 0 5269.4889 12.025288
@ -279,8 +279,8 @@ Step Temp E_pair E_mol TotEng Press
8300 16738.471 0 0 5269.5187 12.011719
8350 16738.472 0 0 5269.5189 12.011723
8400 16738.472 0 0 5269.519 12.01172
8450 16738.473 -0.00039690664 0 5269.5189 12.011706
8500 16738.481 -0.0034646803 0 5269.5182 12.011643
8450 16738.473 -0.00039690666 0 5269.5189 12.011706
8500 16738.481 -0.0034646804 0 5269.5182 12.011643
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
8600 16738.474 -0.00076532811 0 5269.5189 12.011681
8650 16738.474 0 0 5269.5197 12.011699
@ -300,38 +300,38 @@ Step Temp E_pair E_mol TotEng Press
9350 16738.48 0 0 5269.5214 12.011744
9400 16738.48 0 0 5269.5215 12.011732
9450 16738.48 0 0 5269.5216 12.011715
9500 16738.481 -0.00037652437 0 5269.5216 12.011692
9550 16738.493 -0.0053156159 0 5269.5203 12.011611
9600 16738.549 -0.026814369 0 5269.5163 12.011415
9500 16738.481 -0.00037652434 0 5269.5216 12.011692
9550 16738.493 -0.005315616 0 5269.5203 12.011611
9600 16738.549 -0.026814368 0 5269.5163 12.011415
9650 16738.765 -0.10191523 0 5269.5092 12.011013
9700 16735.041 1.0589887 0 5269.4979 12.062708
9750 16738.013 0.135501 0 5269.5101 11.407245
9800 16738.512 -0.011620329 0 5269.5201 11.394973
9850 16738.489 -0.00067270548 0 5269.5237 11.395098
9900 16738.489 -0.00024984569 0 5269.5242 11.395084
9700 16735.041 1.0589885 0 5269.4979 12.062708
9750 16738.013 0.13550123 0 5269.5101 11.407245
9800 16738.512 -0.011620328 0 5269.5201 11.394974
9850 16738.489 -0.00067270523 0 5269.5237 11.395098
9900 16738.489 -0.00024984554 0 5269.5242 11.395085
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
Loop time of 0.206235 on 4 procs for 10000 steps with 81 atoms
Loop time of 0.156049 on 1 procs for 10000 steps with 81 atoms
Performance: 418940.303 tau/day, 48488.461 timesteps/s
97.1% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 553673.043 tau/day, 64082.528 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0026572 | 0.004187 | 0.0050838 | 1.5 | 2.03
Neigh | 0.012115 | 0.012789 | 0.013634 | 0.5 | 6.20
Comm | 0.084275 | 0.089969 | 0.095318 | 1.5 | 43.62
Output | 0.0048559 | 0.0051559 | 0.0059836 | 0.7 | 2.50
Modify | 0.077074 | 0.083586 | 0.088022 | 1.5 | 40.53
Other | | 0.01055 | | | 5.11
Pair | 0.010187 | 0.010187 | 0.010187 | 0.0 | 6.53
Neigh | 0.040601 | 0.040601 | 0.040601 | 0.0 | 26.02
Comm | 0.013221 | 0.013221 | 0.013221 | 0.0 | 8.47
Output | 0.0016611 | 0.0016611 | 0.0016611 | 0.0 | 1.06
Modify | 0.085107 | 0.085107 | 0.085107 | 0.0 | 54.54
Other | | 0.005271 | | | 3.38
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 27.25 ave 48 max 13 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 84 ave 84 max 84 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0

52
examples/rigid/log.20Apr18.rigid.property.g++.1 → examples/rigid/log.27Nov18.rigid.property.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (20 Apr 2018)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple rigid body system
@ -12,7 +12,7 @@ fix 0 all property/atom i_bodies
read_data data.rigid-property fix 0 NULL Bodies
orthogonal box = (-12 -12 -12) to (12 12 12)
1 by 1 by 1 MPI processor grid
1 by 2 by 2 MPI processor grid
reading atoms ...
81 atoms
@ -108,7 +108,7 @@ Neighbor list info ...
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.046 | 4.046 | 4.046 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.017 | 4.111 | 4.392 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
@ -162,7 +162,7 @@ Step Temp E_pair E_mol TotEng Press
2450 16738.464 -0.0023259756 0 5269.514 14.510746
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
2550 16738.581 -0.044940117 0 5269.5085 14.510315
2600 16738.427 -7.9722839e-05 0 5269.5046 14.510657
2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657
2650 16733.017 1.705148 0 5269.5067 14.596295
2700 16738.761 -0.10614946 0 5269.5038 14.499584
2750 16733.973 1.4038179 0 5269.5064 14.598107
@ -184,7 +184,7 @@ Step Temp E_pair E_mol TotEng Press
3550 16713.405 7.846062 0 5269.4737 12.389816
3600 16734.939 1.0821936 0 5269.4891 12.173591
3650 16738.808 -0.13663194 0 5269.4882 12.027009
3700 16738.602 -0.070934367 0 5269.4889 12.025288
3700 16738.602 -0.070934368 0 5269.4889 12.025288
3750 16737.731 0.20706557 0 5269.4927 12.061948
3800 16738.578 -0.05582043 0 5269.4965 12.035665
3850 16738.471 -0.016307928 0 5269.5024 12.035302
@ -280,7 +280,7 @@ Step Temp E_pair E_mol TotEng Press
8350 16738.472 0 0 5269.5189 12.011723
8400 16738.472 0 0 5269.519 12.01172
8450 16738.473 -0.00039690663 0 5269.5189 12.011706
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
8500 16738.481 -0.0034646803 0 5269.5182 12.011643
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
8600 16738.474 -0.00076532813 0 5269.5189 12.011681
8650 16738.474 0 0 5269.5197 12.011699
@ -301,37 +301,37 @@ Step Temp E_pair E_mol TotEng Press
9400 16738.48 0 0 5269.5215 12.011732
9450 16738.48 0 0 5269.5216 12.011715
9500 16738.481 -0.00037652438 0 5269.5216 12.011692
9550 16738.493 -0.0053156162 0 5269.5203 12.011611
9550 16738.493 -0.0053156163 0 5269.5203 12.011611
9600 16738.549 -0.026814371 0 5269.5163 12.011415
9650 16738.765 -0.10191523 0 5269.5092 12.011013
9700 16735.041 1.0589893 0 5269.4979 12.062708
9750 16738.013 0.13550102 0 5269.5101 11.407246
9800 16738.512 -0.011620328 0 5269.5201 11.394974
9850 16738.489 -0.00067270521 0 5269.5237 11.395098
9900 16738.489 -0.00024984561 0 5269.5242 11.395085
9700 16735.041 1.0589894 0 5269.4979 12.062708
9750 16738.013 0.13550109 0 5269.5101 11.407246
9800 16738.512 -0.011620327 0 5269.5201 11.394974
9850 16738.489 -0.00067270507 0 5269.5237 11.395098
9900 16738.489 -0.00024984555 0 5269.5242 11.395085
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
Loop time of 0.140719 on 1 procs for 10000 steps with 81 atoms
Loop time of 0.198069 on 4 procs for 10000 steps with 81 atoms
Performance: 613990.898 tau/day, 71063.761 timesteps/s
97.1% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 436211.675 tau/day, 50487.462 timesteps/s
91.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.010882 | 0.010882 | 0.010882 | 0.0 | 7.73
Neigh | 0.037245 | 0.037245 | 0.037245 | 0.0 | 26.47
Comm | 0.0092154 | 0.0092154 | 0.0092154 | 0.0 | 6.55
Output | 0.0024879 | 0.0024879 | 0.0024879 | 0.0 | 1.77
Modify | 0.074702 | 0.074702 | 0.074702 | 0.0 | 53.09
Other | | 0.006187 | | | 4.40
Pair | 0.0026007 | 0.0034987 | 0.0043218 | 1.0 | 1.77
Neigh | 0.012213 | 0.013261 | 0.014237 | 0.8 | 6.70
Comm | 0.073581 | 0.082048 | 0.087982 | 2.1 | 41.42
Output | 0.0047908 | 0.0058783 | 0.009093 | 2.4 | 2.97
Modify | 0.081998 | 0.086993 | 0.09176 | 1.4 | 43.92
Other | | 0.00639 | | | 3.23
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 84 ave 84 max 84 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 27.25 ave 48 max 13 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0

458
examples/rigid/log.27Nov18.rigid.tnr.g++.1 Normal file
View File

@ -0,0 +1,458 @@
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Tethered nanorods
atom_style molecular
read_data data.rigid.tnr
orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122)
1 by 1 by 1 MPI processor grid
reading atoms ...
5600 atoms
scanning bonds ...
1 = max bonds/atom
reading bonds ...
1600 bonds
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
# Specify bond parameters
bond_style fene
bond_coeff 1 30.0 1.5 1.0 1.0
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
# Specify initial velocities
velocity all create 1.4 109345
# Specify rigid components
group rods type 2
4000 atoms in group rods
group tethers subtract all rods
1600 atoms in group tethers
neigh_modify exclude molecule/intra rods delay 0 every 1
# Specify the pair potentials
pair_style lj/cut 2.5
pair_modify shift yes
pair_coeff * * 1.0 1.0 1.122
pair_coeff 2 2 1.0 1.0 2.5
# Specify output
thermo 100
thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz
thermo_modify flush yes lost warn
timestep 0.005
fix 1 rods rigid molecule
800 rigid bodies with 4000 atoms
fix 2 tethers nve
fix 3 all langevin 1.4 1.4 1.0 437624
run 5000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 45 45 45
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, 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) = 7.769 | 7.769 | 7.769 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458
100 1.3418512 5.9671777 7.0211299 0.025020362 8.0985822 62.244 62.244 62.244 0.02036076 0.038265078 0.016435248
200 1.3730638 5.9750802 7.0535483 0.0053287535 7.2830205 62.244 62.244 62.244 -0.00054924195 0.0092396988 0.0072958036
300 1.376262 5.9821642 7.0631443 0.0055536521 7.3023013 62.244 62.244 62.244 0.0033577704 0.0069111861 0.0063919998
400 1.3782954 5.9983628 7.08094 0.0020507385 7.169251 62.244 62.244 62.244 -0.0060862717 0.0098998072 0.0023386801
500 1.386863 6.0053312 7.0946377 -0.0009847031 7.0522334 62.244 62.244 62.244 -0.0038708372 0.0005697804 0.00034694745
600 1.4069849 6.0035719 7.1086832 0.0047883912 7.3148858 62.244 62.244 62.244 0.001069365 0.0078059505 0.0054898581
700 1.4423187 5.9982171 7.1310812 0.012141001 7.6539093 62.244 62.244 62.244 0.0094765272 0.011007593 0.015938883
800 1.4303878 5.9968168 7.1203098 -0.00081349095 7.0852784 62.244 62.244 62.244 0.0011153812 0.00041597298 -0.0039718271
900 1.4140538 5.9838168 7.0944803 0.00207609 7.183883 62.244 62.244 62.244 0.00043409671 0.0022778944 0.0035162788
1000 1.3906567 5.988119 7.0804053 0.0022005856 7.1751692 62.244 62.244 62.244 0.0077268425 -0.0022042977 0.0010792119
1100 1.3921992 5.9892203 7.0827181 0.0035041977 7.2336194 62.244 62.244 62.244 -0.0037576823 0.0040827951 0.01018748
1200 1.3968803 5.9795846 7.0767592 -0.0031072146 6.9429532 62.244 62.244 62.244 -0.0077387449 0.0033056124 -0.0048885115
1300 1.3755848 5.9739757 7.0544239 0.0092247106 7.4516677 62.244 62.244 62.244 0.0092788748 0.010737194 0.0076580625
1400 1.3847985 5.9703631 7.0580481 0.0071703598 7.3668254 62.244 62.244 62.244 0.0080485848 0.012260474 0.001202021
1500 1.4190051 5.956946 7.0714985 0.0035992903 7.2264948 62.244 62.244 62.244 -0.0055125437 0.01038369 0.0059267242
1600 1.3980036 5.9671666 7.0652236 0.0061819851 7.3314385 62.244 62.244 62.244 0.0062429141 0.0035120077 0.0087910334
1700 1.4276062 5.9610381 7.0823462 0.007832375 7.4196319 62.244 62.244 62.244 0.0083316819 0.0058394292 0.009326014
1800 1.4112769 5.9630595 7.0715419 0.0068032101 7.3645087 62.244 62.244 62.244 0.0065502252 0.0062317255 0.0076276797
1900 1.4276973 5.9489341 7.0703139 0.008397746 7.4319462 62.244 62.244 62.244 0.0148941 0.0032963108 0.0070028268
2000 1.4056158 5.9564624 7.0604983 0.0090470732 7.4500926 62.244 62.244 62.244 0.011871718 0.0086681344 0.0066013673
2100 1.3924778 5.9483611 7.0420778 0.0088893819 7.4248814 62.244 62.244 62.244 0.010247454 0.0097830093 0.0066376825
2200 1.3760401 5.9435877 7.0243935 -0.0042972782 6.8393397 62.244 62.244 62.244 -0.0050064436 -0.0046216999 -0.0032636911
2300 1.4191937 5.9334036 7.0481042 0.0047000032 7.2505006 62.244 62.244 62.244 0.0057709635 0.0044949165 0.0038341296
2400 1.4213285 5.9472214 7.0635988 0.010197674 7.5027414 62.244 62.244 62.244 0.008373826 0.0090537939 0.013165402
2500 1.4153808 5.9421661 7.0538718 0.00015906306 7.0607216 62.244 62.244 62.244 0.002351621 -0.0019814986 0.00010706677
2600 1.4014223 5.9431386 7.0438807 0.0070733749 7.3484816 62.244 62.244 62.244 0.0054143871 0.010055843 0.0057498948
2700 1.4138077 5.9369067 7.047377 0.0024268842 7.1518859 62.244 62.244 62.244 0.0052918436 0.0014960353 0.00049277371
2800 1.432192 5.9347676 7.0596777 0.0077670448 7.3941501 62.244 62.244 62.244 0.012668421 0.0059113033 0.0047214106
2900 1.3938659 5.921023 7.01583 0.0053751198 7.2472989 62.244 62.244 62.244 0.0020490372 0.0076566093 0.006419713
3000 1.390221 5.9205014 7.0124455 -0.0010750977 6.9661485 62.244 62.244 62.244 0.0019519817 -0.0041878885 -0.00098938611
3100 1.4205722 5.9178284 7.0336117 0.0098735475 7.4587965 62.244 62.244 62.244 0.0040973361 0.012167268 0.013356039
3200 1.398418 5.9150349 7.0134173 0.0061541841 7.2784351 62.244 62.244 62.244 0.0067621815 0.011952563 -0.00025219251
3300 1.4269859 5.9148727 7.0356937 0.0060623879 7.2967584 62.244 62.244 62.244 0.012956234 -2.4806661e-05 0.0052557362
3400 1.434286 5.9356705 7.0622253 0.00027315892 7.0739884 62.244 62.244 62.244 -0.00054959866 0.0052526278 -0.0038835524
3500 1.4416809 5.9228153 7.0551783 0.0083382977 7.4142506 62.244 62.244 62.244 0.007399393 0.0030328007 0.014582699
3600 1.4136063 5.9039442 7.0142562 0.0019712004 7.0991421 62.244 62.244 62.244 -0.00032316149 0.0035029874 0.0027337752
3700 1.4333819 5.9120101 7.0378548 0.0071287182 7.3448389 62.244 62.244 62.244 0.0064768218 0.0046765361 0.010232797
3800 1.3659481 5.9032873 6.9761663 -0.0054033416 6.7434821 62.244 62.244 62.244 -0.0073943479 -0.0082831992 -0.00053247772
3900 1.3963222 5.9042998 7.0010361 0.0053310264 7.2306062 62.244 62.244 62.244 0.0081855739 0.0048806019 0.0029269034
4000 1.4125482 5.9060665 7.0155474 0.0028450296 7.138063 62.244 62.244 62.244 0.0052588294 0.00072395285 0.0025523065
4100 1.3943951 5.9040875 6.9993102 0.0058050223 7.2492919 62.244 62.244 62.244 0.0060579697 0.0024782584 0.0088788387
4200 1.4249768 5.8906371 7.0098801 0.0030210669 7.1399763 62.244 62.244 62.244 0.006174431 -0.002079586 0.0049683557
4300 1.3899801 5.8966397 6.9883947 0.0057285402 7.2350829 62.244 62.244 62.244 0.0049048136 0.0021882328 0.010092574
4400 1.4414352 5.898628 7.0307981 0.0050932552 7.2501291 62.244 62.244 62.244 0.0057941393 0.0037951842 0.0056904421
4500 1.4092913 5.8922803 6.9992031 0.0012238869 7.0519073 62.244 62.244 62.244 0.0042907674 0.0014412643 -0.0020603711
4600 1.3779868 5.8928757 6.9752105 0.0020701322 7.0643566 62.244 62.244 62.244 0.0029283254 -0.0031683908 0.006450462
4700 1.4084635 5.9098782 7.0161508 -0.00052129502 6.9937023 62.244 62.244 62.244 -0.0018460523 -0.0018286314 0.0021107986
4800 1.4393258 5.9148464 7.0453597 0.015311954 7.7047386 62.244 62.244 62.244 0.014718813 0.01801777 0.013199278
4900 1.4500008 5.9076899 7.0465879 0.0075111779 7.3700419 62.244 62.244 62.244 0.0091865271 0.0080981174 0.0052488891
5000 1.4279632 5.9111567 7.0327453 -0.0014189553 6.9716408 62.244 62.244 62.244 -0.0046013754 0.0019937576 -0.001649248
Loop time of 6.84203 on 1 procs for 5000 steps with 5600 atoms
Performance: 315695.745 tau/day, 730.777 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.53182 | 0.53182 | 0.53182 | 0.0 | 7.77
Bond | 0.18231 | 0.18231 | 0.18231 | 0.0 | 2.66
Neigh | 1.8709 | 1.8709 | 1.8709 | 0.0 | 27.34
Comm | 0.18452 | 0.18452 | 0.18452 | 0.0 | 2.70
Output | 0.0043087 | 0.0043087 | 0.0043087 | 0.0 | 0.06
Modify | 3.8809 | 3.8809 | 3.8809 | 0.0 | 56.72
Other | | 0.1873 | | | 2.74
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1351 ave 1351 max 1351 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5254 ave 5254 max 5254 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5254
Ave neighs/atom = 0.938214
Ave special neighs/atom = 0.571429
Neighbor list builds = 766
Dangerous builds = 0
# Replace fix rigid and fix langevin with new ones
unfix 1
unfix 3
fix 3 tethers langevin 1.4 1.4 1.0 198450
# Test different integrators for rods
fix 1 rods rigid/nve molecule
800 rigid bodies with 4000 atoms
print "rigid/nve"
rigid/nve
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
5000 1.4279632 5.9111567 7.0327453 0.027874409 8.2331015 62.244 62.244 62.244 0.018992956 0.039655696 0.024974575
5100 1.439608 5.9052128 7.0359478 0.0060989863 7.2985885 62.244 62.244 62.244 0.0087364157 0.004022839 0.0055377041
5200 1.4120672 5.9102569 7.01936 0.0064301432 7.2962614 62.244 62.244 62.244 0.0082738077 0.0038925667 0.0071240551
5300 1.4452434 5.8842166 7.0193778 0.008172419 7.3713068 62.244 62.244 62.244 0.0077715647 0.0068924406 0.0098532518
5400 1.4170243 5.887522 7.0005186 0.0008656658 7.0377968 62.244 62.244 62.244 -9.1800583e-05 -0.0020237513 0.0047125493
5500 1.4209082 5.8758921 6.9919394 0.0093634084 7.395156 62.244 62.244 62.244 0.0088769348 0.0087092521 0.010504038
5600 1.4132978 5.8798939 6.9899636 0.0014877766 7.0540317 62.244 62.244 62.244 -0.0023427923 0.004559371 0.002246751
5700 1.4065053 5.887541 6.9922756 0.0028083452 7.1132114 62.244 62.244 62.244 0.0025188632 0.000510969 0.0053952035
5800 1.4079051 5.8940739 6.999908 0.0015946158 7.0685769 62.244 62.244 62.244 0.0037830287 0.00021751956 0.00078329927
5900 1.4076047 5.8941577 6.9997558 0.005189853 7.2232465 62.244 62.244 62.244 -0.00093244616 0.0096403542 0.0068616509
6000 1.4322772 5.8903539 7.0153309 0.00029752476 7.0281432 62.244 62.244 62.244 0.001913333 -0.00073790796 -0.00028285075
Loop time of 1.40593 on 1 procs for 1000 steps with 5600 atoms
Performance: 307270.224 tau/day, 711.274 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.14844 | 0.14844 | 0.14844 | 0.0 | 10.56
Bond | 0.036852 | 0.036852 | 0.036852 | 0.0 | 2.62
Neigh | 0.40537 | 0.40537 | 0.40537 | 0.0 | 28.83
Comm | 0.036592 | 0.036592 | 0.036592 | 0.0 | 2.60
Output | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06
Modify | 0.74053 | 0.74053 | 0.74053 | 0.0 | 52.67
Other | | 0.03729 | | | 2.65
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1347 ave 1347 max 1347 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5399 ave 5399 max 5399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5399
Ave neighs/atom = 0.964107
Ave special neighs/atom = 0.571429
Neighbor list builds = 153
Dangerous builds = 0
unfix 1
fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0
800 rigid bodies with 4000 atoms
print "rigid/nvt"
rigid/nvt
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
6000 1.4322772 5.8903539 7.0153309 0.012980585 7.574314 62.244 62.244 62.244 0.058317363 0.0073619377 -0.026737547
6100 1.4199699 5.8764035 6.9917138 0.0054065561 7.2245364 62.244 62.244 62.244 0.009227645 0.0019623802 0.0050296432
6200 1.3976825 5.8924426 6.9902474 0.00043900876 7.0091524 62.244 62.244 62.244 -0.0023073124 -0.00049925318 0.0041235918
6300 1.4077283 5.8847362 6.9904313 0.0066398301 7.2763625 62.244 62.244 62.244 0.0058018934 0.0091933877 0.0049242093
6400 1.3749203 5.8817073 6.9616336 0.0074967162 7.2844648 62.244 62.244 62.244 0.012281887 0.0039781589 0.0062301027
6500 1.3467096 5.8881264 6.9458946 -0.00011926349 6.9407588 62.244 62.244 62.244 0.0030721967 -0.0013265863 -0.0021034009
6600 1.3646558 5.8739857 6.9458497 0.0056064043 7.1872784 62.244 62.244 62.244 0.0059660337 0.0057680048 0.0050851745
6700 1.3927251 5.883612 6.9775229 0.0025583824 7.0876946 62.244 62.244 62.244 0.0030974706 0.0018499606 0.002727716
6800 1.4016999 5.9015886 7.0025488 0.0039070678 7.1707989 62.244 62.244 62.244 0.0068320586 0.0020056859 0.002883459
6900 1.4136745 5.8914714 7.001837 0.0051755091 7.22471 62.244 62.244 62.244 0.0028467792 0.0094052519 0.0032744962
7000 1.4286639 5.893567 7.0157059 0.0062957476 7.2868198 62.244 62.244 62.244 0.0047242086 0.0093408867 0.0048221474
Loop time of 1.41045 on 1 procs for 1000 steps with 5600 atoms
Performance: 306284.404 tau/day, 708.992 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.1497 | 0.1497 | 0.1497 | 0.0 | 10.61
Bond | 0.036719 | 0.036719 | 0.036719 | 0.0 | 2.60
Neigh | 0.40272 | 0.40272 | 0.40272 | 0.0 | 28.55
Comm | 0.036315 | 0.036315 | 0.036315 | 0.0 | 2.57
Output | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.06
Modify | 0.747 | 0.747 | 0.747 | 0.0 | 52.96
Other | | 0.03715 | | | 2.63
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1284 ave 1284 max 1284 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5677 ave 5677 max 5677 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5677
Ave neighs/atom = 1.01375
Ave special neighs/atom = 0.571429
Neighbor list builds = 151
Dangerous builds = 0
unfix 1
compute myTemp all temp
fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print "rigid/npt iso"
rigid/npt iso
fix_modify 1 temp myTemp
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
7000 1.4286639 5.893567 7.0157059 0.032101512 8.3980939 62.244 62.244 62.244 0.0040045405 0.040447803 0.051852194
7100 1.4709161 5.8870949 7.0424207 0.019697134 7.6953761 57.045689 57.045689 57.045689 0.012929484 0.020492532 0.025669387
7200 1.5163078 5.8421187 7.0330973 0.018916867 7.46241 50.277171 50.277171 50.277171 0.017823354 0.026688031 0.012239218
7300 1.5675309 5.7752739 7.0064855 0.022899743 7.3829781 45.154874 45.154874 45.154874 0.019324617 0.024318577 0.025056034
7400 1.5432228 5.7513096 6.9634284 0.024381819 7.272744 41.416613 41.416613 41.416613 0.032026791 0.022254425 0.018864241
7500 1.5511419 5.7072564 6.9255953 0.030632381 7.2405167 38.613262 38.613262 38.613262 0.041572196 0.012539031 0.037785916
7600 1.5437461 5.6656571 6.8781869 0.031293788 7.1486082 36.440994 36.440994 36.440994 0.036220762 0.02125772 0.036402883
7700 1.5873874 5.6134986 6.8603063 0.04807003 7.221002 34.765744 34.765744 34.765744 0.031608235 0.053442472 0.059159381
7800 1.5079648 5.601961 6.7863866 0.031128515 6.9971673 33.59594 33.59594 33.59594 0.032932226 0.015950578 0.044502741
7900 1.4737447 5.5644198 6.7219673 0.099246661 7.3415696 32.698542 32.698542 32.698542 0.071386679 0.10758014 0.11877317
8000 1.4727947 5.5161158 6.6729171 0.072190554 7.0973199 32.050043 32.050043 32.050043 0.072806068 0.06277287 0.080992723
Loop time of 3.15299 on 1 procs for 1000 steps with 5600 atoms
Performance: 137012.841 tau/day, 317.159 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37069 | 0.37069 | 0.37069 | 0.0 | 11.76
Bond | 0.05046 | 0.05046 | 0.05046 | 0.0 | 1.60
Neigh | 1.4844 | 1.4844 | 1.4844 | 0.0 | 47.08
Comm | 0.081178 | 0.081178 | 0.081178 | 0.0 | 2.57
Output | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.03
Modify | 1.1163 | 1.1163 | 1.1163 | 0.0 | 35.41
Other | | 0.0491 | | | 1.56
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2954 ave 2954 max 2954 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 25585 ave 25585 max 25585 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 25585
Ave neighs/atom = 4.56875
Ave special neighs/atom = 0.571429
Neighbor list builds = 334
Dangerous builds = 0
unfix 1
fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print "rigid/npt x"
rigid/npt x
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.785 | 7.785 | 7.785 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
8000 1.4727947 5.5161158 6.6729171 0.13628586 7.4741313 32.050043 32.050043 32.050043 -0.030897367 0.27196335 0.1677916
8100 1.4522497 5.5136331 6.6542974 0.057107124 6.9895036 32.000184 32.050043 32.050043 0.049932793 0.056130194 0.065258384
8200 1.4407937 5.5014539 6.6331202 0.024119241 6.7733276 31.691157 32.050043 32.050043 0.041526366 0.022503949 0.0083274089
8300 1.4542258 5.496977 6.6391934 0.043395674 6.887667 31.215092 32.050043 32.050043 0.025407647 0.075227689 0.029551686
8400 1.4375595 5.4901345 6.6192605 0.013578023 6.6952098 30.494249 32.050043 32.050043 -0.0045150608 0.033500673 0.011748456
8500 1.4410736 5.4540565 6.5859426 0.017121222 6.679397 29.757445 32.050043 32.050043 0.035675932 -0.032105 0.047792733
8600 1.4372413 5.4150437 6.5439197 0.084045699 6.9949237 29.254706 32.050043 32.050043 0.10347392 0.073148157 0.075515024
8700 1.4299119 5.3982284 6.5213476 0.00045273296 6.5237411 28.822481 32.050043 32.050043 0.0093093459 0.0081538479 -0.016104995
8800 1.4677947 5.3637715 6.5166456 0.028621833 6.6651924 28.294159 32.050043 32.050043 0.033527613 0.036046563 0.016291323
8900 1.4625499 5.3483914 6.4971459 0.032843022 6.6649394 27.852402 32.050043 32.050043 0.040751528 0.055865445 0.0019120942
9000 1.4488382 5.3486741 6.4866589 0.087522574 6.9279711 27.488856 32.050043 32.050043 0.059432129 0.10936517 0.093770421
Loop time of 3.09429 on 1 procs for 1000 steps with 5600 atoms
Performance: 139611.779 tau/day, 323.175 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.57714 | 0.57714 | 0.57714 | 0.0 | 18.65
Bond | 0.051715 | 0.051715 | 0.051715 | 0.0 | 1.67
Neigh | 1.223 | 1.223 | 1.223 | 0.0 | 39.52
Comm | 0.066183 | 0.066183 | 0.066183 | 0.0 | 2.14
Output | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.03
Modify | 1.1355 | 1.1355 | 1.1355 | 0.0 | 36.70
Other | | 0.03994 | | | 1.29
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 3381 ave 3381 max 3381 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 31737 ave 31737 max 31737 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 31737
Ave neighs/atom = 5.66732
Ave special neighs/atom = 0.571429
Neighbor list builds = 169
Dangerous builds = 0
unfix 1
fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print "rigid/nph iso"
rigid/nph iso
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
9000 1.4488382 5.3486741 6.4866589 0.20124138 7.5013717 27.488856 32.050043 32.050043 0.22160189 0.42145658 -0.039334342
9100 1.4408457 5.3612674 6.4929746 0.076331412 6.8758499 27.440968 31.994208 31.994208 0.083838068 0.041724506 0.10343166
9200 1.4870445 5.3340546 6.5020483 0.01010773 6.5521592 27.334266 31.869802 31.869802 0.024563803 -0.0068003493 0.012559737
9300 1.4376808 5.3295183 6.4587396 0.10720051 6.9752889 27.076116 31.568817 31.568817 0.11844426 0.10444301 0.09871425
9400 1.4621325 5.3011274 6.4495541 0.071127232 6.7846388 26.873295 31.332342 31.332342 0.091608834 0.02680694 0.094965923
9500 1.4463444 5.3005044 6.4365304 0.0011545049 6.4418432 26.664 31.088319 31.088319 -0.030551889 0.036011952 -0.0019965484
9600 1.4473406 5.2912939 6.4281024 0.066132857 6.7281169 26.537276 30.940568 30.940568 0.12276096 0.013455525 0.06218208
9700 1.4520445 5.2707214 6.4112246 0.077219765 6.757956 26.446587 30.834832 30.834832 0.073829267 0.11047347 0.047356559
9800 1.4825713 5.246644 6.4111243 0.061402527 6.6831281 26.327581 30.696078 30.696078 0.091860222 0.022619578 0.06972778
9900 1.4795219 5.2344495 6.3965347 0.086345107 6.7729623 26.187615 30.532888 30.532888 0.077396265 0.11142542 0.07021363
10000 1.4527053 5.2126819 6.3537041 0.045117764 6.5474705 26.057038 30.380645 30.380645 0.011087188 0.058029185 0.066236921
Loop time of 3.25046 on 1 procs for 1000 steps with 5600 atoms
Performance: 132904.162 tau/day, 307.649 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.68223 | 0.68223 | 0.68223 | 0.0 | 20.99
Bond | 0.05211 | 0.05211 | 0.05211 | 0.0 | 1.60
Neigh | 1.2617 | 1.2617 | 1.2617 | 0.0 | 38.82
Comm | 0.069407 | 0.069407 | 0.069407 | 0.0 | 2.14
Output | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.03
Modify | 1.1438 | 1.1438 | 1.1438 | 0.0 | 35.19
Other | | 0.04037 | | | 1.24
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 3756 ave 3756 max 3756 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 37360 ave 37360 max 37360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 37360
Ave neighs/atom = 6.67143
Ave special neighs/atom = 0.571429
Neighbor list builds = 158
Dangerous builds = 0
unfix 1
fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 couple xy dilate all
800 rigid bodies with 4000 atoms
print "rigid/nph xy couple"
rigid/nph xy couple
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.795 | 7.795 | 7.795 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
10000 1.4527053 5.2126819 6.3537041 0.056937886 6.5982342 26.057038 30.380645 30.380645 -0.37001102 0.18554825 0.35527643
10100 1.4606958 5.2220088 6.3693071 0.10308269 6.8132489 26.093341 30.422971 30.380645 0.12567436 0.057087258 0.12648646
10200 1.4429187 5.2134399 6.3467753 0.022637194 6.4450326 26.195743 30.542365 30.380645 0.010739012 0.071921542 -0.014748971
10300 1.4559104 5.2293511 6.3728908 0.0079467818 6.4073504 26.182966 30.527467 30.380645 -0.014274944 0.032205181 0.0059101087
10400 1.4741126 5.2072221 6.3650586 0.095611559 6.7814715 26.240156 30.594148 30.380645 0.073579289 0.092441893 0.12081349
10500 1.4411698 5.2173262 6.3492878 0.010458046 6.3947259 26.208633 30.557393 30.380645 0.036794882 -0.0051462954 -0.00027444949
10600 1.4492728 5.1940541 6.3323802 0.042602534 6.5163992 26.132032 30.468083 30.380645 0.090116773 0.0022769844 0.035413845
10700 1.4599974 5.1895935 6.3363432 0.05533717 6.573197 26.013045 30.329352 30.380645 0.070180878 0.08084881 0.014981824
10800 1.4781084 5.1724704 6.3334454 0.031843587 6.4690539 25.947295 30.252692 30.380645 0.0041524129 0.077618702 0.013759645
10900 1.4410507 5.1708846 6.3027527 0.020221033 6.3881531 25.839719 30.127267 30.380645 -0.0014092876 0.014833141 0.047239245
11000 1.4150286 5.1756927 6.2871219 0.039768792 6.45242 25.63435 29.887821 30.380645 0.034930907 0.032278926 0.052096542
Loop time of 3.43774 on 1 procs for 1000 steps with 5600 atoms
Performance: 125663.855 tau/day, 290.889 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.75066 | 0.75066 | 0.75066 | 0.0 | 21.84
Bond | 0.053177 | 0.053177 | 0.053177 | 0.0 | 1.55
Neigh | 1.3577 | 1.3577 | 1.3577 | 0.0 | 39.49
Comm | 0.07294 | 0.07294 | 0.07294 | 0.0 | 2.12
Output | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.03
Modify | 1.1612 | 1.1612 | 1.1612 | 0.0 | 33.78
Other | | 0.0412 | | | 1.20
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 3904 ave 3904 max 3904 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 39666 ave 39666 max 39666 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39666
Ave neighs/atom = 7.08321
Ave special neighs/atom = 0.571429
Neighbor list builds = 159
Dangerous builds = 0
Total wall time: 0:00:22

458
examples/rigid/log.27Nov18.rigid.tnr.g++.4 Normal file
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Tethered nanorods
atom_style molecular
read_data data.rigid.tnr
orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122)
1 by 2 by 2 MPI processor grid
reading atoms ...
5600 atoms
scanning bonds ...
1 = max bonds/atom
reading bonds ...
1600 bonds
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
# Specify bond parameters
bond_style fene
bond_coeff 1 30.0 1.5 1.0 1.0
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
# Specify initial velocities
velocity all create 1.4 109345
# Specify rigid components
group rods type 2
4000 atoms in group rods
group tethers subtract all rods
1600 atoms in group tethers
neigh_modify exclude molecule/intra rods delay 0 every 1
# Specify the pair potentials
pair_style lj/cut 2.5
pair_modify shift yes
pair_coeff * * 1.0 1.0 1.122
pair_coeff 2 2 1.0 1.0 2.5
# Specify output
thermo 100
thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz
thermo_modify flush yes lost warn
timestep 0.005
fix 1 rods rigid molecule
800 rigid bodies with 4000 atoms
fix 2 tethers nve
fix 3 all langevin 1.4 1.4 1.0 437624
run 5000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 45 45 45
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, 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) = 7.216 | 7.384 | 7.552 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458
100 1.3999025 5.9707695 7.0703179 0.027293074 8.24564 62.244 62.244 62.244 0.017246307 0.04732529 0.017307624
200 1.4245544 5.9878446 7.1067558 0.0072016369 7.41688 62.244 62.244 62.244 0.0071370801 0.0084066589 0.0060611719
300 1.4212057 5.9942604 7.1105414 0.0023296933 7.210865 62.244 62.244 62.244 -0.0059197015 0.0040269953 0.008881786
400 1.4030116 5.9953214 7.0973119 0.0055751834 7.3373961 62.244 62.244 62.244 -0.0026920847 0.013323321 0.0060943141
500 1.4201338 5.9984777 7.1139168 -0.0018229523 7.035415 62.244 62.244 62.244 -0.0082217102 -0.00047319975 0.0032260529
600 1.425173 5.9902537 7.1096508 0.013367744 7.6853062 62.244 62.244 62.244 0.012971415 0.016298595 0.010833222
700 1.4181225 5.9840752 7.0979345 0.0014999758 7.1625279 62.244 62.244 62.244 -0.0015835387 0.0045967753 0.0014866907
800 1.4084205 5.9778462 7.084085 0.0063728488 7.3585191 62.244 62.244 62.244 0.0036202744 0.005593586 0.0099046859
900 1.3958301 5.9891019 7.0854517 0.0028974454 7.2102244 62.244 62.244 62.244 0.0087724642 0.0014508428 -0.001530971
1000 1.3937374 5.9794855 7.0741916 0.0087158481 7.4495223 62.244 62.244 62.244 0.014424783 0.0034958881 0.0082268735
1100 1.3729162 5.9916252 7.0699773 0.0030451966 7.2011127 62.244 62.244 62.244 0.00084635444 -0.00064448421 0.0089337195
1200 1.4427374 5.9713589 7.1045519 0.0042680608 7.2883474 62.244 62.244 62.244 0.0030884628 0.0031576538 0.0065580658
1300 1.3971469 5.9728674 7.0702514 0.0022809251 7.168475 62.244 62.244 62.244 0.00060902513 -0.00020572386 0.006439474
1400 1.4194118 5.9672631 7.082135 0.012945844 7.6396221 62.244 62.244 62.244 0.0082418827 0.016256336 0.014339314
1500 1.3866472 5.9728382 7.0619753 0.0010642438 7.1078049 62.244 62.244 62.244 0.0020316123 0.0020439035 -0.00088278432
1600 1.4184955 5.9539591 7.0681113 0.0077605409 7.4023036 62.244 62.244 62.244 0.0033721722 0.0057827512 0.014126699
1700 1.3612202 5.9676733 7.0368389 0.00016862131 7.0441002 62.244 62.244 62.244 0.0052525345 0.0007705269 -0.0055171975
1800 1.3641041 5.9521837 7.0236144 0.0057884587 7.2728829 62.244 62.244 62.244 0.0038061044 0.0044032908 0.009155981
1900 1.3594477 5.9646024 7.0323757 0.0044261926 7.2229809 62.244 62.244 62.244 0.0019417448 0.006871542 0.004465291
2000 1.3776971 5.9431816 7.0252888 -0.0012460593 6.9716298 62.244 62.244 62.244 -0.0010913822 0.00098119436 -0.0036279901
2100 1.3986245 5.9509735 7.0495181 0.007520633 7.3733792 62.244 62.244 62.244 0.008359824 0.0075919773 0.0066100978
2200 1.4033594 5.9548158 7.0570794 0.0016804284 7.1294438 62.244 62.244 62.244 -0.001842641 0.0032876741 0.0035962521
2300 1.4048926 5.9444129 7.0478808 0.0062444034 7.3167836 62.244 62.244 62.244 0.004383569 0.0065720464 0.007777595
2400 1.4044043 5.9370822 7.0401666 0.0034562836 7.1890046 62.244 62.244 62.244 0.0068959298 0.0041111713 -0.00063825026
2500 1.4200762 5.9359254 7.0513193 0.0028319649 7.1732722 62.244 62.244 62.244 -0.00030414203 0.0039571831 0.0048428538
2600 1.3876469 5.9249124 7.0148347 -0.0017777224 6.9382806 62.244 62.244 62.244 -0.00047616392 -0.0025484917 -0.0023085116
2700 1.4099941 5.916763 7.0242378 0.0070716263 7.3287634 62.244 62.244 62.244 0.012628756 0.0053812867 0.0032048359
2800 1.4444643 5.9283432 7.0628925 0.0019400024 7.1464349 62.244 62.244 62.244 0.0014895079 0.0046367397 -0.00030624055
2900 1.3902832 5.9152516 7.0072446 -0.002166221 6.9139606 62.244 62.244 62.244 -0.0012374412 -0.00056403267 -0.004697189
3000 1.3711706 5.922146 6.9991271 0.011101505 7.4771914 62.244 62.244 62.244 0.011063833 0.012093026 0.010147657
3100 1.3569137 5.9171753 6.9829583 -0.002826677 6.8612331 62.244 62.244 62.244 -0.0069507252 0.0010084399 -0.0025377458
3200 1.4004275 5.905939 7.0058998 0.005439467 7.2401397 62.244 62.244 62.244 0.010352184 0.0057594148 0.00020680265
3300 1.3641217 5.9145275 6.985972 -0.0027212811 6.8687855 62.244 62.244 62.244 -0.00065933677 -0.0057713008 -0.0017332057
3400 1.3868722 5.9059546 6.9952684 0.0092591256 7.3939943 62.244 62.244 62.244 0.010690877 0.010752519 0.006333981
3500 1.3939169 5.8992292 6.9940762 0.0074340028 7.3142068 62.244 62.244 62.244 0.010137307 0.0044252569 0.0077394447
3600 1.3982507 5.9219461 7.0201971 0.005679459 7.2647718 62.244 62.244 62.244 0.0023367243 0.008059221 0.0066424317
3700 1.4019908 5.9059957 7.0071843 0.0065915477 7.2910363 62.244 62.244 62.244 0.0049554109 0.010827005 0.0039922268
3800 1.3960736 5.902079 6.99862 0.0027763588 7.1181784 62.244 62.244 62.244 -0.0015907217 0.0025862003 0.0073335977
3900 1.4352825 5.8986215 7.025959 0.003498268 7.176605 62.244 62.244 62.244 0.0030416681 0.0027739509 0.0046791851
4000 1.4121845 5.907903 7.0170983 0.005046232 7.2344043 62.244 62.244 62.244 0.0045542682 0.0064113499 0.0041730779
4100 1.3989578 5.9082397 7.0070461 0.00042880001 7.0255115 62.244 62.244 62.244 0.0025735184 0.0025181486 -0.003805267
4200 1.3998829 5.8998147 6.9993477 0.0042777376 7.18356 62.244 62.244 62.244 0.0013744091 0.00646996 0.0049888436
4300 1.4076022 5.9044509 7.010047 0.0066789366 7.2976622 62.244 62.244 62.244 0.0073610616 0.0048139129 0.0078618353
4400 1.4161075 5.9064331 7.0187096 -0.0011844267 6.9677046 62.244 62.244 62.244 -0.0019088313 -0.0037556503 0.0021112015
4500 1.4292243 5.8980093 7.0205884 0.0018500416 7.1002567 62.244 62.244 62.244 0.0041144085 0.0010160497 0.00041966655
4600 1.3958775 5.8943133 6.9907003 0.0041485723 7.1693504 62.244 62.244 62.244 0.0033999287 0.0041620406 0.0048837475
4700 1.3856614 5.8886847 6.9770475 0.0013150314 7.0336767 62.244 62.244 62.244 -0.00051753674 0.0030875481 0.0013750828
4800 1.401683 5.9023505 7.0032974 0.002504877 7.1111649 62.244 62.244 62.244 0.0016543718 -0.0001813413 0.0060416007
4900 1.446628 5.9050553 7.0413042 -0.0026645902 6.9265589 62.244 62.244 62.244 -0.00069368076 -0.0073984763 9.8386402e-05
5000 1.4387091 5.9077604 7.0377893 0.0049468048 7.2508137 62.244 62.244 62.244 0.0042902506 0.0046715523 0.0058786114
Loop time of 3.70354 on 4 procs for 5000 steps with 5600 atoms
Performance: 583225.455 tau/day, 1350.059 timesteps/s
92.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.081073 | 0.13498 | 0.20108 | 14.4 | 3.64
Bond | 0.032352 | 0.048566 | 0.066671 | 7.0 | 1.31
Neigh | 0.71345 | 0.72477 | 0.73658 | 1.3 | 19.57
Comm | 0.29998 | 0.37027 | 0.42722 | 8.9 | 10.00
Output | 0.0026417 | 0.0048325 | 0.0085185 | 3.2 | 0.13
Modify | 1.9807 | 2.1035 | 2.263 | 8.1 | 56.80
Other | | 0.3166 | | | 8.55
Nlocal: 1400 ave 1868 max 905 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 648.25 ave 688 max 598 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Neighs: 1202.5 ave 1821 max 698 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 4810
Ave neighs/atom = 0.858929
Ave special neighs/atom = 0.571429
Neighbor list builds = 759
Dangerous builds = 0
# Replace fix rigid and fix langevin with new ones
unfix 1
unfix 3
fix 3 tethers langevin 1.4 1.4 1.0 198450
# Test different integrators for rods
fix 1 rods rigid/nve molecule
800 rigid bodies with 4000 atoms
print "rigid/nve"
rigid/nve
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
5000 1.4387091 5.9077604 7.0377893 0.0035977871 7.1927209 62.244 62.244 62.244 0.025518192 -0.016769871 0.0020450407
5100 1.4449405 5.8876257 7.022549 0.0023104502 7.122044 62.244 62.244 62.244 0.0045960664 0.0036845954 -0.0013493113
5200 1.4271652 5.9160022 7.036964 0.0020238904 7.1241189 62.244 62.244 62.244 -0.0022546188 0.00392213 0.0044041599
5300 1.4143299 5.9052666 7.016147 0.0064054214 7.2919838 62.244 62.244 62.244 0.0090997079 0.0026363579 0.0074801984
5400 1.4426441 5.9087558 7.0418754 0.0020465683 7.1300068 62.244 62.244 62.244 0.0043188307 3.0314417e-06 0.0018178427
5500 1.4281065 5.9038871 7.0255883 0.00058665945 7.0508516 62.244 62.244 62.244 0.005898925 0.00066013177 -0.0047990784
5600 1.4315628 5.902373 7.0267888 0.0096475978 7.4422435 62.244 62.244 62.244 0.0054175405 0.011780025 0.011745228
5700 1.4075482 5.9075587 7.0131124 0.0052150708 7.2376891 62.244 62.244 62.244 0.0030069124 0.0036690785 0.0089692215
5800 1.4215681 5.9048555 7.0214211 0.0015070444 7.086319 62.244 62.244 62.244 -5.6858344e-05 0.0023644208 0.0022135708
5900 1.3992461 5.8949367 6.9939696 0.0062425817 7.262794 62.244 62.244 62.244 0.0056972212 0.0095293238 0.0035012003
6000 1.385289 5.8972105 6.9852808 0.0043255163 7.1715506 62.244 62.244 62.244 0.0040215567 0.0026330714 0.0063219208
Loop time of 0.84847 on 4 procs for 1000 steps with 5600 atoms
Performance: 509151.820 tau/day, 1178.592 timesteps/s
94.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.020741 | 0.03547 | 0.053064 | 7.5 | 4.18
Bond | 0.0064373 | 0.0096895 | 0.013065 | 3.0 | 1.14
Neigh | 0.14992 | 0.15174 | 0.15392 | 0.4 | 17.88
Comm | 0.068751 | 0.081259 | 0.10084 | 4.2 | 9.58
Output | 0.00054288 | 0.00096381 | 0.0017593 | 0.0 | 0.11
Modify | 0.45914 | 0.48587 | 0.51316 | 2.8 | 57.26
Other | | 0.08348 | | | 9.84
Nlocal: 1400 ave 1868 max 935 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 633.75 ave 695 max 541 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 1263 ave 1799 max 710 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 5052
Ave neighs/atom = 0.902143
Ave special neighs/atom = 0.571429
Neighbor list builds = 153
Dangerous builds = 0
unfix 1
fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0
800 rigid bodies with 4000 atoms
print "rigid/nvt"
rigid/nvt
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
6000 1.385289 5.8972105 6.9852808 0.0029190017 7.1109818 62.244 62.244 62.244 0.026575922 -0.075631452 0.057812535
6100 1.3829575 5.9055308 6.9917699 0.0022904842 7.090405 62.244 62.244 62.244 -0.00045870123 0.0040556461 0.0032745076
6200 1.3942692 5.90506 7.0001838 0.0046406766 7.2000253 62.244 62.244 62.244 0.0042263485 0.0051632793 0.0045324021
6300 1.4009885 5.902399 7.0028005 0.0077682466 7.3373246 62.244 62.244 62.244 0.0071636876 0.0098268446 0.0063142075
6400 1.3627532 5.9075588 6.9779284 0.0093180831 7.3791932 62.244 62.244 62.244 0.0062401458 0.01302262 0.0086914833
6500 1.3341203 5.9012967 6.9491767 0.01010805 7.3844599 62.244 62.244 62.244 0.0031876185 0.011099561 0.01603697
6600 1.3572847 5.8915298 6.9576042 -0.00034416901 6.9427833 62.244 62.244 62.244 0.0025579012 -0.0011308802 -0.0024595281
6700 1.366374 5.8985277 6.9717413 0.0029472772 7.0986599 62.244 62.244 62.244 0.0022469424 -0.00042869772 0.0070235868
6800 1.381673 5.8909304 6.9761606 -9.1063397e-05 6.9722391 62.244 62.244 62.244 -0.0048194377 -0.00080972169 0.0053559692
6900 1.4011472 5.8881927 6.9887188 0.0010086058 7.0321524 62.244 62.244 62.244 0.0012132619 -0.0025916747 0.0044042301
7000 1.3973658 5.8867938 6.9843498 0.0070015187 7.2858563 62.244 62.244 62.244 0.0058913402 0.0076802028 0.0074330131
Loop time of 0.902266 on 4 procs for 1000 steps with 5600 atoms
Performance: 478794.425 tau/day, 1108.320 timesteps/s
92.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.022644 | 0.037091 | 0.054025 | 7.4 | 4.11
Bond | 0.0066526 | 0.0098482 | 0.012934 | 2.8 | 1.09
Neigh | 0.15815 | 0.16028 | 0.16242 | 0.5 | 17.76
Comm | 0.086046 | 0.10069 | 0.11568 | 3.7 | 11.16
Output | 0.00047731 | 0.00090772 | 0.0016732 | 0.0 | 0.10
Modify | 0.46692 | 0.49338 | 0.52973 | 3.5 | 54.68
Other | | 0.1001 | | | 11.09
Nlocal: 1400 ave 1832 max 970 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 652.5 ave 749 max 561 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 1407.5 ave 2071 max 748 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 5630
Ave neighs/atom = 1.00536
Ave special neighs/atom = 0.571429
Neighbor list builds = 149
Dangerous builds = 0
unfix 1
compute myTemp all temp
fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print "rigid/npt iso"
rigid/npt iso
fix_modify 1 temp myTemp
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
7000 1.3973658 5.8867938 6.9843498 0.0026564535 7.0987447 62.244 62.244 62.244 0.033711862 -0.0068580786 -0.018884423
7100 1.463906 5.861189 7.0110088 0.011521299 7.3924648 57.022165 57.022165 57.022165 0.010788399 0.0093706759 0.014404821
7200 1.4950346 5.817724 6.9919936 0.023104537 7.516484 50.28164 50.28164 50.28164 0.023252537 0.018108267 0.027952807
7300 1.5103539 5.7757334 6.9620355 0.02265972 7.3367664 45.242961 45.242961 45.242961 0.023588139 0.022279352 0.022111669
7400 1.5583184 5.7576833 6.9816589 0.028383162 7.3460731 41.582206 41.582206 41.582206 0.027312172 0.029876235 0.027961079
7500 1.5988886 5.6930714 6.9489127 0.046500933 7.4415595 39.00204 39.00204 39.00204 0.057497139 0.031007247 0.050998413
7600 1.5458926 5.6844397 6.8986555 0.034168406 7.2068206 36.96428 36.96428 36.96428 0.037874991 0.027247969 0.037382258
7700 1.5179913 5.6416448 6.8339457 0.070322183 7.3856048 35.284894 35.284894 35.284894 0.054248771 0.10402305 0.052694729
7800 1.4797888 5.6045532 6.7668481 0.07801402 7.3126319 33.963465 33.963465 33.963465 0.096058241 0.061172194 0.076811627
7900 1.4846305 5.54982 6.7159177 0.065303374 7.1325712 32.936376 32.936376 32.936376 0.089117046 0.06069295 0.046100127
8000 1.4352665 5.5157472 6.6430722 0.065962965 7.0326574 32.099391 32.099391 32.099391 0.032126133 0.070109418 0.095653344
Loop time of 1.72334 on 4 procs for 1000 steps with 5600 atoms
Performance: 250675.661 tau/day, 580.268 timesteps/s
92.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.060282 | 0.099801 | 0.13824 | 10.8 | 5.79
Bond | 0.0095227 | 0.013491 | 0.017217 | 3.2 | 0.78
Neigh | 0.58793 | 0.59546 | 0.60654 | 1.0 | 34.55
Comm | 0.17903 | 0.21403 | 0.24615 | 6.5 | 12.42
Output | 0.00045562 | 0.00076783 | 0.0017018 | 0.0 | 0.04
Modify | 0.64959 | 0.68513 | 0.70671 | 2.8 | 39.76
Other | | 0.1147 | | | 6.65
Nlocal: 1400 ave 1768 max 981 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 1574 ave 1663 max 1447 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs: 6338 ave 9521 max 3068 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Total # of neighbors = 25352
Ave neighs/atom = 4.52714
Ave special neighs/atom = 0.571429
Neighbor list builds = 337
Dangerous builds = 0
unfix 1
fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print "rigid/npt x"
rigid/npt x
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.226 | 7.412 | 7.597 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
8000 1.4352665 5.5157472 6.6430722 0.073641793 7.0780095 32.099391 32.099391 32.099391 0.13359913 0.13991003 -0.052583787
8100 1.4385682 5.5149882 6.6449064 0.092621097 7.1894426 31.952972 32.099391 32.099391 0.10729401 0.11619987 0.054369411
8200 1.42735 5.5149024 6.6360094 0.023903894 6.7756304 31.745099 32.099391 32.099391 0.051524189 0.013370811 0.006816681
8300 1.4335369 5.5031396 6.629106 0.024536474 6.7705237 31.324638 32.099391 32.099391 0.042356568 -0.0039258365 0.035178692
8400 1.4502714 5.4659017 6.6050122 0.06575457 6.9774701 30.785462 32.099391 32.099391 0.056998298 0.084852971 0.055412441
8500 1.4432366 5.4541505 6.5877355 0.03322226 6.7725932 30.241461 32.099391 32.099391 0.045871758 0.024443739 0.029351281
8600 1.436491 5.4272043 6.5554911 0.039811655 6.7732608 29.729098 32.099391 32.099391 0.037709456 0.060942551 0.020782958
8700 1.4099251 5.4106713 6.5180919 0.013490442 6.590596 29.209958 32.099391 32.099391 0.025833003 -0.0021161354 0.016754458
8800 1.3801478 5.3926425 6.4766747 0.028808964 6.6280205 28.552039 32.099391 32.099391 0.012603549 0.018713073 0.055110271
8900 1.4411695 5.3583474 6.4903088 0.053464468 6.7655624 27.980937 32.099391 32.099391 0.055084927 0.073292013 0.032016464
9000 1.4264395 5.3680298 6.4884216 0.066557314 6.8276318 27.69922 32.099391 32.099391 0.05380086 0.069450871 0.076420212
Loop time of 1.45936 on 4 procs for 1000 steps with 5600 atoms
Performance: 296020.704 tau/day, 685.233 timesteps/s
96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.097855 | 0.1563 | 0.20542 | 12.5 | 10.71
Bond | 0.010222 | 0.01371 | 0.016844 | 2.6 | 0.94
Neigh | 0.43646 | 0.44419 | 0.4668 | 2.0 | 30.44
Comm | 0.10136 | 0.14589 | 0.19563 | 11.6 | 10.00
Output | 0.00046229 | 0.00076181 | 0.0016556 | 0.0 | 0.05
Modify | 0.59971 | 0.62524 | 0.65776 | 2.9 | 42.84
Other | | 0.07327 | | | 5.02
Nlocal: 1400 ave 1680 max 1049 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 1627.25 ave 1775 max 1488 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 7842 ave 10600 max 4326 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 31368
Ave neighs/atom = 5.60143
Ave special neighs/atom = 0.571429
Neighbor list builds = 166
Dangerous builds = 0
unfix 1
fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print "rigid/nph iso"
rigid/nph iso
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.227 | 7.412 | 7.597 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
9000 1.4264395 5.3680298 6.4884216 0.0098629166 6.5386881 27.69922 32.099391 32.099391 -0.32352455 -0.020288613 0.37340191
9100 1.4501008 5.3468478 6.4858243 0.059250929 6.7846766 27.60347 31.988431 31.988431 0.076039445 0.051409059 0.050304282
9200 1.4635102 5.3406895 6.4901983 0.035210102 6.6656151 27.490192 31.857158 31.857158 0.0079484246 0.066653954 0.031027926
9300 1.4503713 5.3595734 6.4987624 0.020794 6.6013231 27.398334 31.750708 31.750708 0.053098983 0.0019379163 0.0073450997
9400 1.4701421 5.3186993 6.4734172 0.039118143 6.6618027 27.181055 31.498913 31.498913 0.076457868 -0.0028405762 0.043737137
9500 1.4495442 5.323167 6.4617063 0.073591495 6.8091096 27.000921 31.290164 31.290164 0.037777789 0.097624306 0.085372389
9600 1.4668438 5.3002222 6.4523494 0.06758294 6.7648428 26.814997 31.074705 31.074705 0.057941415 0.09775976 0.047047645
9700 1.4926839 5.2883964 6.4608196 0.059125916 6.7288224 26.637713 30.869258 30.869258 0.049817515 0.032285203 0.095275031
9800 1.4644558 5.2702597 6.4205112 0.0076221617 6.4543756 26.460515 30.663911 30.663911 -0.0060723629 0.010616271 0.018322577
9900 1.4669549 5.2511861 6.4034006 0.044167302 6.5961243 26.30195 30.480157 30.480157 0.026274163 0.013826125 0.092401618
10000 1.460983 5.2470476 6.3945715 0.10536479 6.8483021 26.186495 30.346361 30.346361 0.088951294 0.11273872 0.11440435
Loop time of 1.61361 on 4 procs for 1000 steps with 5600 atoms
Performance: 267722.758 tau/day, 619.729 timesteps/s
93.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.13322 | 0.18643 | 0.259 | 12.5 | 11.55
Bond | 0.012367 | 0.014462 | 0.016771 | 1.6 | 0.90
Neigh | 0.46284 | 0.46471 | 0.46675 | 0.3 | 28.80
Comm | 0.10183 | 0.17241 | 0.22246 | 12.4 | 10.68
Output | 0.00044584 | 0.00074542 | 0.0016396 | 0.0 | 0.05
Modify | 0.691 | 0.7057 | 0.72761 | 1.8 | 43.73
Other | | 0.06915 | | | 4.29
Nlocal: 1400 ave 1633 max 1183 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 1747.75 ave 1847 max 1624 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 9290.75 ave 12454 max 6621 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 37163
Ave neighs/atom = 6.63625
Ave special neighs/atom = 0.571429
Neighbor list builds = 162
Dangerous builds = 0
unfix 1
fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 couple xy dilate all
800 rigid bodies with 4000 atoms
print "rigid/nph xy couple"
rigid/nph xy couple
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.229 | 7.413 | 7.597 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
10000 1.460983 5.2470476 6.3945715 0.18376191 7.1859023 26.186495 30.346361 30.346361 0.015959435 0.68341409 -0.14808778
10100 1.4487259 5.2485513 6.3864479 0.060157728 6.6465409 26.238844 30.407026 30.346361 0.10289596 0.022823411 0.05475381
10200 1.4335646 5.2420513 6.3680395 0.013676852 6.4271554 26.235255 30.402867 30.346361 -0.017328522 0.040786509 0.017572569
10300 1.4334952 5.2377534 6.3636871 0.030978458 6.4967192 26.150168 30.304264 30.346361 0.044154015 0.036133394 0.012647966
10400 1.4209473 5.2242736 6.3403516 -0.00094467594 6.3363148 26.085773 30.22964 30.346361 0.030664991 0.018005544 -0.051504563
10500 1.4262805 5.2044624 6.3247294 0.045042501 6.5149748 25.934148 30.053928 30.346361 0.031103656 0.045410964 0.058612885
10600 1.4516048 5.2017459 6.3419036 0.069565209 6.6313867 25.741959 29.831208 30.346361 0.021768778 0.11302833 0.073898515
10700 1.4841074 5.1911212 6.356808 0.046866825 6.5493087 25.574636 29.637306 30.346361 0.073969059 0.064901506 0.0017299084
10800 1.4646257 5.1958815 6.3462665 0.050747116 6.5534926 25.500146 29.550982 30.346361 0.076646556 0.070734108 0.004860682
10900 1.461356 5.1821605 6.3299773 0.069060447 6.610166 25.417723 29.455466 30.346361 0.051399011 0.065631311 0.090151019
11000 1.4395386 5.1786243 6.3093047 -0.0087983274 6.2737059 25.383039 29.415273 30.346361 -0.060891892 0.037235898 -0.0027389884
Loop time of 1.56065 on 4 procs for 1000 steps with 5600 atoms
Performance: 276807.605 tau/day, 640.758 timesteps/s
94.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.15892 | 0.20364 | 0.2564 | 9.2 | 13.05
Bond | 0.011486 | 0.014652 | 0.01918 | 2.6 | 0.94
Neigh | 0.43915 | 0.43981 | 0.44125 | 0.1 | 28.18
Comm | 0.093711 | 0.14431 | 0.18183 | 9.9 | 9.25
Output | 0.00044441 | 0.00073904 | 0.0016198 | 0.0 | 0.05
Modify | 0.66889 | 0.68497 | 0.70418 | 1.5 | 43.89
Other | | 0.07254 | | | 4.65
Nlocal: 1400 ave 1610 max 1237 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 1832 ave 1919 max 1765 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs: 10008.2 ave 12428 max 7982 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 40033
Ave neighs/atom = 7.14875
Ave special neighs/atom = 0.571429
Neighbor list builds = 157
Dangerous builds = 0
Total wall time: 0:00:11

57
examples/shear/log.5Oct16.shear.g++.1 → examples/shear/log.27Nov18.shear.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation
units metal
@ -16,6 +17,7 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
Time spent = 0.001899 secs
pair_style eam
pair_coeff * * Ni_u3.eam
@ -61,38 +63,43 @@ fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
timestep 0.001
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.1
ghost atom cutoff = 5.1
binsize = 2.55 -> bins = 23 14 4
Memory usage per processor = 2.88718 Mbytes
binsize = 2.55, bins = 23 14 4
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.49 | 3.49 | 3.49 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02
25 220.34459 -8272.5701 0 -8233.1798 5168.6655 19547.02
50 300 -8237.7876 0 -8184.1576 13741.264 19686.493
75 292.67269 -8229.8093 0 -8177.4891 14319.387 19744.946
100 300 -8245.8191 0 -8192.189 9034.8776 19778.592
Loop time of 0.259133 on 1 procs for 100 steps with 1912 atoms
Loop time of 0.284035 on 1 procs for 100 steps with 1912 atoms
Performance: 33.342 ns/day, 0.720 hours/ns, 385.902 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 30.419 ns/day, 0.789 hours/ns, 352.069 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.2446 | 0.2446 | 0.2446 | 0.0 | 94.39
Neigh | 0.0086329 | 0.0086329 | 0.0086329 | 0.0 | 3.33
Comm | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.55
Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02
Modify | 0.0033374 | 0.0033374 | 0.0033374 | 0.0 | 1.29
Other | | 0.001081 | | | 0.42
Pair | 0.26775 | 0.26775 | 0.26775 | 0.0 | 94.27
Neigh | 0.0096006 | 0.0096006 | 0.0096006 | 0.0 | 3.38
Comm | 0.0018885 | 0.0018885 | 0.0018885 | 0.0 | 0.66
Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03
Modify | 0.0035083 | 0.0035083 | 0.0035083 | 0.0 | 1.24
Other | | 0.001191 | | | 0.42
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -125,11 +132,11 @@ fix_modify 3 temp new2d
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
reset_timestep 0
run 3000
Memory usage per processor = 2.88909 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.492 | 3.492 | 3.492 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 298.42546 -8245.8191 0 -8210.2533 8056.2702 19786.12
100 300 -8260.779 0 -8225.0257 3180.8817 19817.51
@ -162,20 +169,20 @@ Step Temp E_pair E_mol TotEng Press Volume
2800 306.61457 -8165.9986 0 -8129.457 -2360.5296 22954.851
2900 305.42952 -8161.9351 0 -8125.5347 -6928.3135 23081.881
3000 292.3109 -8156.8668 0 -8122.0298 -9481.3532 23197.918
Loop time of 7.96699 on 1 procs for 3000 steps with 1912 atoms
Loop time of 8.5487 on 1 procs for 3000 steps with 1912 atoms
Performance: 32.534 ns/day, 0.738 hours/ns, 376.554 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 30.320 ns/day, 0.792 hours/ns, 350.931 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.3036 | 7.3036 | 7.3036 | 0.0 | 91.67
Neigh | 0.48164 | 0.48164 | 0.48164 | 0.0 | 6.05
Comm | 0.045735 | 0.045735 | 0.045735 | 0.0 | 0.57
Output | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.01
Modify | 0.10228 | 0.10228 | 0.10228 | 0.0 | 1.28
Other | | 0.03312 | | | 0.42
Pair | 7.7964 | 7.7964 | 7.7964 | 0.0 | 91.20
Neigh | 0.54999 | 0.54999 | 0.54999 | 0.0 | 6.43
Comm | 0.061907 | 0.061907 | 0.061907 | 0.0 | 0.72
Output | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.01
Modify | 0.10321 | 0.10321 | 0.10321 | 0.0 | 1.21
Other | | 0.03637 | | | 0.43
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

57
examples/shear/log.5Oct16.shear.g++.4 → examples/shear/log.27Nov18.shear.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation
units metal
@ -16,6 +17,7 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
Time spent = 0.000388622 secs
pair_style eam
pair_coeff * * Ni_u3.eam
@ -61,38 +63,43 @@ fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
timestep 0.001
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.1
ghost atom cutoff = 5.1
binsize = 2.55 -> bins = 23 14 4
Memory usage per processor = 2.78742 Mbytes
binsize = 2.55, bins = 23 14 4
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.371 | 3.371 | 3.371 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02
25 219.81848 -8272.1577 0 -8232.8615 5206.8057 19547.02
50 300 -8238.3413 0 -8184.7112 13308.809 19688.933
75 294.78636 -8232.2217 0 -8179.5237 13192.782 19748.176
100 300 -8248.1223 0 -8194.4923 7352.0246 19816.321
Loop time of 0.0729427 on 4 procs for 100 steps with 1912 atoms
Loop time of 0.0884107 on 4 procs for 100 steps with 1912 atoms
Performance: 118.449 ns/day, 0.203 hours/ns, 1370.938 timesteps/s
100.4% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 97.726 ns/day, 0.246 hours/ns, 1131.084 timesteps/s
94.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.063756 | 0.065014 | 0.06712 | 0.5 | 89.13
Neigh | 0.0021732 | 0.0022199 | 0.0022831 | 0.1 | 3.04
Comm | 0.0017257 | 0.0039253 | 0.0052609 | 2.1 | 5.38
Output | 8.7023e-05 | 9.3579e-05 | 0.00010633 | 0.1 | 0.13
Modify | 0.00090957 | 0.00092477 | 0.00093555 | 0.0 | 1.27
Other | | 0.0007653 | | | 1.05
Pair | 0.072181 | 0.073453 | 0.074266 | 0.3 | 83.08
Neigh | 0.0026526 | 0.0028275 | 0.0029895 | 0.2 | 3.20
Comm | 0.0081384 | 0.0091963 | 0.0099204 | 0.7 | 10.40
Output | 9.8705e-05 | 0.00012231 | 0.00018597 | 0.0 | 0.14
Modify | 0.00092363 | 0.00094259 | 0.00096059 | 0.0 | 1.07
Other | | 0.001869 | | | 2.11
Nlocal: 478 ave 490 max 466 min
Histogram: 1 0 1 0 0 0 0 1 0 1
@ -125,11 +132,11 @@ fix_modify 3 temp new2d
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
reset_timestep 0
run 3000
Memory usage per processor = 2.78742 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.371 | 3.371 | 3.371 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 302.29407 -8248.1223 0 -8212.0956 6393.6774 19845.81
100 291.61298 -8259.5472 0 -8224.7933 -1300.9229 19874.36
@ -162,20 +169,20 @@ Step Temp E_pair E_mol TotEng Press Volume
2800 306.09492 -8173.4147 0 -8136.935 -10981.226 22960.958
2900 303.27397 -8168.2141 0 -8132.0706 -8905.5017 23078.216
3000 301.48023 -8165.8151 0 -8129.8854 -10668.385 23201.582
Loop time of 2.25377 on 4 procs for 3000 steps with 1912 atoms
Loop time of 2.66845 on 4 procs for 3000 steps with 1912 atoms
Performance: 115.007 ns/day, 0.209 hours/ns, 1331.105 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 97.135 ns/day, 0.247 hours/ns, 1124.248 timesteps/s
96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.8854 | 1.9462 | 2.0017 | 3.0 | 86.35
Neigh | 0.11869 | 0.12531 | 0.13086 | 1.2 | 5.56
Comm | 0.0676 | 0.13095 | 0.19879 | 13.0 | 5.81
Output | 0.0006516 | 0.00068212 | 0.00076056 | 0.2 | 0.03
Modify | 0.028034 | 0.028804 | 0.029825 | 0.5 | 1.28
Other | | 0.02182 | | | 0.97
Pair | 2.1584 | 2.2278 | 2.3244 | 4.0 | 83.49
Neigh | 0.14134 | 0.15172 | 0.1614 | 2.0 | 5.69
Comm | 0.11957 | 0.22852 | 0.30416 | 14.2 | 8.56
Output | 0.00077462 | 0.0013641 | 0.0031083 | 2.7 | 0.05
Modify | 0.028383 | 0.029401 | 0.030651 | 0.5 | 1.10
Other | | 0.02965 | | | 1.11
Nlocal: 478 ave 509 max 446 min
Histogram: 2 0 0 0 0 0 0 0 0 2

57
examples/shear/log.5Oct16.shear.void.g++.1 → examples/shear/log.27Nov18.shear.void.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation
units metal
@ -16,6 +17,7 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
Time spent = 0.000714779 secs
pair_style eam
pair_coeff * * Ni_u3.eam
@ -62,38 +64,43 @@ fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
timestep 0.001
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.1
ghost atom cutoff = 5.1
binsize = 2.55 -> bins = 23 14 4
Memory usage per processor = 2.86988 Mbytes
binsize = 2.55, bins = 23 14 4
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.469 | 3.469 | 3.469 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02
25 222.66197 -7321.4403 0 -7287.5071 562.28854 19547.02
50 300 -7292.2273 0 -7246.508 7555.5059 19688.542
75 292.67603 -7286.2016 0 -7241.5984 6825.409 19746.217
100 300 -7297.4174 0 -7251.698 1627.2455 19775.648
Loop time of 0.228115 on 1 procs for 100 steps with 1708 atoms
Loop time of 0.248797 on 1 procs for 100 steps with 1708 atoms
Performance: 37.876 ns/day, 0.634 hours/ns, 438.375 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 34.727 ns/day, 0.691 hours/ns, 401.933 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.21523 | 0.21523 | 0.21523 | 0.0 | 94.35
Neigh | 0.0075827 | 0.0075827 | 0.0075827 | 0.0 | 3.32
Comm | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.55
Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02
Modify | 0.0030229 | 0.0030229 | 0.0030229 | 0.0 | 1.33
Other | | 0.0009584 | | | 0.42
Pair | 0.2343 | 0.2343 | 0.2343 | 0.0 | 94.17
Neigh | 0.0084395 | 0.0084395 | 0.0084395 | 0.0 | 3.39
Comm | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 0.67
Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04
Modify | 0.0030863 | 0.0030863 | 0.0030863 | 0.0 | 1.24
Other | | 0.001193 | | | 0.48
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -126,11 +133,11 @@ fix_modify 3 temp new2d
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
reset_timestep 0
run 3000
Memory usage per processor = 2.86988 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.469 | 3.469 | 3.469 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 296.68961 -7297.4174 0 -7267.2741 785.80272 19779.424
100 290.29095 -7309.7136 0 -7280.2205 -5956.8739 19838.833
@ -163,20 +170,20 @@ Step Temp E_pair E_mol TotEng Press Volume
2800 293.40764 -7248.9658 0 -7219.156 -17298.989 22959.736
2900 306.87934 -7249.3942 0 -7218.2158 -17152.689 23078.216
3000 308.14535 -7244.6151 0 -7213.308 -15383.029 23210.132
Loop time of 6.91463 on 1 procs for 3000 steps with 1708 atoms
Loop time of 7.37965 on 1 procs for 3000 steps with 1708 atoms
Performance: 37.486 ns/day, 0.640 hours/ns, 433.863 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 35.124 ns/day, 0.683 hours/ns, 406.523 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.3607 | 6.3607 | 6.3607 | 0.0 | 91.99
Neigh | 0.39249 | 0.39249 | 0.39249 | 0.0 | 5.68
Comm | 0.040066 | 0.040066 | 0.040066 | 0.0 | 0.58
Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.01
Modify | 0.092056 | 0.092056 | 0.092056 | 0.0 | 1.33
Other | | 0.02877 | | | 0.42
Pair | 6.7514 | 6.7514 | 6.7514 | 0.0 | 91.49
Neigh | 0.45084 | 0.45084 | 0.45084 | 0.0 | 6.11
Comm | 0.053905 | 0.053905 | 0.053905 | 0.0 | 0.73
Output | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.01
Modify | 0.090654 | 0.090654 | 0.090654 | 0.0 | 1.23
Other | | 0.032 | | | 0.43
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

59
examples/shear/log.5Oct16.shear.void.g++.4 → examples/shear/log.27Nov18.shear.void.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation
units metal
@ -16,6 +17,7 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
Time spent = 0.000400543 secs
pair_style eam
pair_coeff * * Ni_u3.eam
@ -62,38 +64,43 @@ fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
timestep 0.001
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.1
ghost atom cutoff = 5.1
binsize = 2.55 -> bins = 23 14 4
Memory usage per processor = 2.7752 Mbytes
binsize = 2.55, bins = 23 14 4
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.356 | 3.356 | 3.356 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02
25 220.57465 -7320.4003 0 -7286.7852 832.69858 19547.02
50 300 -7292.1121 0 -7246.3928 7101.9213 19686.075
75 295.2793 -7286.9013 0 -7241.9014 5282.1114 19746.39
100 300 -7301.0026 0 -7255.2833 -1939.7714 19790.975
Loop time of 0.0665765 on 4 procs for 100 steps with 1708 atoms
Loop time of 0.0688287 on 4 procs for 100 steps with 1708 atoms
Performance: 129.776 ns/day, 0.185 hours/ns, 1502.032 timesteps/s
98.7% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 125.529 ns/day, 0.191 hours/ns, 1452.882 timesteps/s
96.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.056678 | 0.05843 | 0.061234 | 0.7 | 87.76
Neigh | 0.001873 | 0.0019386 | 0.0019932 | 0.1 | 2.91
Comm | 0.0016048 | 0.0044546 | 0.0062997 | 2.6 | 6.69
Output | 8.2016e-05 | 8.6188e-05 | 9.6321e-05 | 0.1 | 0.13
Modify | 0.0008502 | 0.00086212 | 0.00087571 | 0.0 | 1.29
Other | | 0.0008054 | | | 1.21
Pair | 0.059247 | 0.060771 | 0.062449 | 0.5 | 88.29
Neigh | 0.0022693 | 0.0023552 | 0.0024772 | 0.2 | 3.42
Comm | 0.0018966 | 0.0037905 | 0.005276 | 2.1 | 5.51
Output | 8.297e-05 | 0.00011259 | 0.00019741 | 0.0 | 0.16
Modify | 0.00082994 | 0.00084907 | 0.00086927 | 0.0 | 1.23
Other | | 0.0009506 | | | 1.38
Nlocal: 427 ave 437 max 419 min
Histogram: 1 1 0 0 0 0 1 0 0 1
@ -126,11 +133,11 @@ fix_modify 3 temp new2d
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
reset_timestep 0
run 3000
Memory usage per processor = 2.7752 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.356 | 3.356 | 3.356 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 298.93143 -7301.0026 0 -7270.6316 -2766.8643 19799.958
100 301.13545 -7308.1131 0 -7277.5182 -8902.3332 19851.054
@ -163,20 +170,20 @@ Step Temp E_pair E_mol TotEng Press Volume
2800 298.94765 -7255.6331 0 -7225.2605 -20555.015 22959.736
2900 294.98551 -7249.0201 0 -7219.05 -23986.374 23079.438
3000 291.21483 -7244.1837 0 -7214.5967 -25356.925 23197.918
Loop time of 1.88696 on 4 procs for 3000 steps with 1708 atoms
Loop time of 2.21357 on 4 procs for 3000 steps with 1708 atoms
Performance: 137.364 ns/day, 0.175 hours/ns, 1589.856 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 117.096 ns/day, 0.205 hours/ns, 1355.278 timesteps/s
96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.608 | 1.6534 | 1.6897 | 2.3 | 87.62
Neigh | 0.099209 | 0.10261 | 0.10744 | 0.9 | 5.44
Comm | 0.044314 | 0.086752 | 0.13601 | 11.1 | 4.60
Output | 0.00059652 | 0.00062531 | 0.00070548 | 0.2 | 0.03
Modify | 0.024703 | 0.025439 | 0.026699 | 0.5 | 1.35
Other | | 0.01814 | | | 0.96
Pair | 1.8072 | 1.86 | 1.9192 | 3.7 | 84.03
Neigh | 0.11667 | 0.12264 | 0.13213 | 1.7 | 5.54
Comm | 0.10804 | 0.17878 | 0.23557 | 13.3 | 8.08
Output | 0.00073075 | 0.0012527 | 0.002811 | 2.5 | 0.06
Modify | 0.024781 | 0.025831 | 0.02754 | 0.7 | 1.17
Other | | 0.02508 | | | 1.13
Nlocal: 427 ave 450 max 403 min
Histogram: 1 1 0 0 0 0 0 0 1 1
@ -189,4 +196,4 @@ Total # of neighbors = 38325
Ave neighs/atom = 22.4385
Neighbor list builds = 215
Dangerous builds = 0
Total wall time: 0:00:01
Total wall time: 0:00:02

21
examples/snap/log.20Apr18.snap.Mo_Chen.g++.1 → examples/snap/log.27Nov18.snap.Mo_Chen.g++.1
View File

@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.64 12.64 12.64)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000223637 secs
Time spent = 0.00029707 secs
mass 1 183.84
@ -95,20 +94,20 @@ Step Temp E_pair E_mol TotEng Press
80 87.224916 -22.378685 0 -22.367499 10247.68
90 62.623892 -22.37553 0 -22.367498 11250.067
100 45.9103 -22.373386 0 -22.367498 12011.726
Loop time of 3.3917 on 1 procs for 100 steps with 128 atoms
Loop time of 7.00873 on 1 procs for 100 steps with 128 atoms
Performance: 1.274 ns/day, 18.843 hours/ns, 29.484 timesteps/s
Performance: 0.616 ns/day, 38.937 hours/ns, 14.268 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.3906 | 3.3906 | 3.3906 | 0.0 | 99.97
Pair | 7.0068 | 7.0068 | 7.0068 | 0.0 | 99.97
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01
Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01
Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01
Other | | 0.0002868 | | | 0.01
Comm | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.01
Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00
Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00
Other | | 0.0005035 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -124,4 +123,4 @@ Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:03
Total wall time: 0:00:07

23
examples/snap/log.20Apr18.snap.Mo_Chen.g++.4 → examples/snap/log.27Nov18.snap.Mo_Chen.g++.4
View File

@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.64 12.64 12.64)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000277281 secs
Time spent = 0.000289917 secs
mass 1 183.84
@ -95,20 +94,20 @@ Step Temp E_pair E_mol TotEng Press
80 83.449257 -22.378201 0 -22.367499 10047.619
90 58.862643 -22.375048 0 -22.367498 11012.233
100 42.41931 -22.372939 0 -22.367498 11740.641
Loop time of 1.91636 on 4 procs for 100 steps with 128 atoms
Loop time of 2.15419 on 4 procs for 100 steps with 128 atoms
Performance: 2.254 ns/day, 10.646 hours/ns, 52.182 timesteps/s
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 2.005 ns/day, 11.968 hours/ns, 46.421 timesteps/s
92.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.8147 | 1.8411 | 1.8875 | 2.1 | 96.07
Pair | 1.7677 | 1.9028 | 1.9897 | 6.2 | 88.33
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.022276 | 0.069629 | 0.095057 | 10.7 | 3.63
Output | 0.00032496 | 0.00065821 | 0.0016179 | 0.0 | 0.03
Modify | 0.00019503 | 0.00020915 | 0.00023341 | 0.0 | 0.01
Other | | 0.00481 | | | 0.25
Comm | 0.15367 | 0.24295 | 0.38029 | 17.6 | 11.28
Output | 0.00034404 | 0.0012512 | 0.0017219 | 1.6 | 0.06
Modify | 0.00018859 | 0.00021273 | 0.00023699 | 0.0 | 0.01
Other | | 0.007011 | | | 0.33
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -124,4 +123,4 @@ Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:01
Total wall time: 0:00:02

23
examples/snap/log.20Apr18.snap.Ta06A.g++.1 → examples/snap/log.27Nov18.snap.Ta06A.g++.1
View File

@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000328064 secs
Time spent = 0.000350714 secs
mass 1 180.88
@ -117,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press
80 124.04276 -11.829003 0 -11.813094 1537.703
90 97.37622 -11.825582 0 -11.813094 1734.9662
100 75.007873 -11.822714 0 -11.813094 1930.8005
Loop time of 2.53266 on 1 procs for 100 steps with 128 atoms
Loop time of 5.03244 on 1 procs for 100 steps with 128 atoms
Performance: 1.706 ns/day, 14.070 hours/ns, 39.484 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 0.858 ns/day, 27.958 hours/ns, 19.871 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.5313 | 2.5313 | 2.5313 | 0.0 | 99.95
Pair | 5.0308 | 5.0308 | 5.0308 | 0.0 | 99.97
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.02
Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01
Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01
Other | | 0.0003583 | | | 0.01
Comm | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.01
Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00
Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01
Other | | 0.0004299 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -146,4 +145,4 @@ Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:02
Total wall time: 0:00:05

21
examples/snap/log.20Apr18.snap.Ta06A.g++.4 → examples/snap/log.27Nov18.snap.Ta06A.g++.4
View File

@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000288486 secs
Time spent = 0.000299692 secs
mass 1 180.88
@ -117,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press
80 121.80051 -11.828715 0 -11.813094 1627.6911
90 95.262635 -11.825311 0 -11.813094 1812.9327
100 73.194645 -11.822481 0 -11.813094 1995.2199
Loop time of 1.3621 on 4 procs for 100 steps with 128 atoms
Loop time of 1.4959 on 4 procs for 100 steps with 128 atoms
Performance: 3.172 ns/day, 7.567 hours/ns, 73.416 timesteps/s
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 2.888 ns/day, 8.311 hours/ns, 66.850 timesteps/s
94.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2867 | 1.309 | 1.35 | 2.1 | 96.10
Pair | 1.2973 | 1.3263 | 1.3444 | 1.6 | 88.66
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0096083 | 0.050652 | 0.072999 | 10.9 | 3.72
Output | 0.00031447 | 0.00060236 | 0.0014303 | 0.0 | 0.04
Modify | 0.00014234 | 0.00016212 | 0.00018811 | 0.0 | 0.01
Other | | 0.001728 | | | 0.13
Comm | 0.14155 | 0.16475 | 0.19518 | 5.0 | 11.01
Output | 0.00055361 | 0.0006234 | 0.00078511 | 0.0 | 0.04
Modify | 0.00016427 | 0.00020635 | 0.00032949 | 0.0 | 0.01
Other | | 0.004009 | | | 0.27
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

21
examples/snap/log.20Apr18.snap.W.2940.g++.1 → examples/snap/log.27Nov18.snap.W.2940.g++.1
View File

@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000190258 secs
Time spent = 0.000316143 secs
mass 1 183.84
@ -116,20 +115,20 @@ Step Temp E_pair E_mol TotEng Press
80 58.605244 -10.997364 0 -10.989848 11289.914
90 39.754503 -10.994946 0 -10.989848 11824.945
100 32.524085 -10.994019 0 -10.989848 11932.118
Loop time of 9.69738 on 1 procs for 100 steps with 128 atoms
Loop time of 18.7678 on 1 procs for 100 steps with 128 atoms
Performance: 0.445 ns/day, 53.874 hours/ns, 10.312 timesteps/s
Performance: 0.230 ns/day, 104.265 hours/ns, 5.328 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 9.6961 | 9.6961 | 9.6961 | 0.0 | 99.99
Pair | 18.766 | 18.766 | 18.766 | 0.0 | 99.99
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00
Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00
Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00
Other | | 0.0003347 | | | 0.00
Comm | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.00
Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00
Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00
Other | | 0.0005233 | | | 0.00
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -145,4 +144,4 @@ Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:09
Total wall time: 0:00:18

21
examples/snap/log.20Apr18.snap.W.2940.g++.4 → examples/snap/log.27Nov18.snap.W.2940.g++.4
View File

@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000309944 secs
Time spent = 0.000297546 secs
mass 1 183.84
@ -116,20 +115,20 @@ Step Temp E_pair E_mol TotEng Press
80 56.127265 -10.997046 0 -10.989848 11551.687
90 38.025013 -10.994724 0 -10.989847 12069.936
100 31.768127 -10.993922 0 -10.989847 12145.648
Loop time of 5.15615 on 4 procs for 100 steps with 128 atoms
Loop time of 5.38055 on 4 procs for 100 steps with 128 atoms
Performance: 0.838 ns/day, 28.645 hours/ns, 19.394 timesteps/s
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 0.803 ns/day, 29.892 hours/ns, 18.585 timesteps/s
96.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.0497 | 5.0762 | 5.092 | 0.8 | 98.45
Pair | 4.8254 | 5.0245 | 5.2817 | 7.7 | 93.38
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.060802 | 0.07661 | 0.10305 | 6.1 | 1.49
Output | 0.00040722 | 0.00078458 | 0.0018959 | 0.0 | 0.02
Modify | 0.0002389 | 0.00024962 | 0.00027442 | 0.0 | 0.00
Other | | 0.002315 | | | 0.04
Comm | 0.093845 | 0.34915 | 0.5466 | 29.1 | 6.49
Output | 0.00032616 | 0.0011846 | 0.0037167 | 4.2 | 0.02
Modify | 0.00022507 | 0.00025326 | 0.0002687 | 0.0 | 0.00
Other | | 0.005432 | | | 0.10
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

29
examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.1 → examples/snap/log.27Nov18.snap.hybrid.WSNAP.HePair.g++.1
View File

@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000431538 secs
Time spent = 0.000426054 secs
mass 1 183.84
mass 2 4.0026
@ -75,11 +74,11 @@ SNAP keyword quadraticflag 0
pair_coeff 2 2 table 1 He_He_JW2013.table HeHe
Reading potential file He_He_JW2013.table with DATE: 2017-02-20
WARNING: 1 of 4999 force values in table are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:481)
Should only be flagged at inflection points (src/pair_table.cpp:481)
pair_coeff 1 2 table 2 W_He_JW2013.table WHe
Reading potential file W_He_JW2013.table with DATE: 2017-02-20
WARNING: 3 of 325 force values in table are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:481)
Should only be flagged at inflection points (src/pair_table.cpp:481)
#Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
#This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here.
@ -151,20 +150,20 @@ Step Temp E_pair E_mol TotEng Press
80 85.903126 -10.410645 0 -10.399628 857.74986
90 65.223651 -10.407993 0 -10.399628 1494.2746
100 59.833542 -10.407302 0 -10.399628 1938.9164
Loop time of 8.902 on 1 procs for 100 steps with 128 atoms
Loop time of 17.6435 on 1 procs for 100 steps with 128 atoms
Performance: 0.485 ns/day, 49.456 hours/ns, 11.233 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 0.245 ns/day, 98.019 hours/ns, 5.668 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.9002 | 8.9002 | 8.9002 | 0.0 | 99.98
Neigh | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00
Comm | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.01
Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00
Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00
Other | | 0.0003953 | | | 0.00
Pair | 17.641 | 17.641 | 17.641 | 0.0 | 99.99
Neigh | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.00
Comm | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.00
Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00
Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00
Other | | 0.0005448 | | | 0.00
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -180,4 +179,4 @@ Ave neighs/atom = 53.5156
Neighbor list builds = 1
Dangerous builds = 0
Total wall time: 0:00:09
Total wall time: 0:00:17

25
examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.4 → examples/snap/log.27Nov18.snap.hybrid.WSNAP.HePair.g++.4
View File

@ -1,5 +1,4 @@
LAMMPS (20 Apr 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP Ta potential
@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
Time spent = 0.000274658 secs
Time spent = 0.000303984 secs
mass 1 183.84
mass 2 4.0026
@ -75,11 +74,11 @@ SNAP keyword quadraticflag 0
pair_coeff 2 2 table 1 He_He_JW2013.table HeHe
Reading potential file He_He_JW2013.table with DATE: 2017-02-20
WARNING: 1 of 4999 force values in table are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:481)
Should only be flagged at inflection points (src/pair_table.cpp:481)
pair_coeff 1 2 table 2 W_He_JW2013.table WHe
Reading potential file W_He_JW2013.table with DATE: 2017-02-20
WARNING: 3 of 325 force values in table are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:481)
Should only be flagged at inflection points (src/pair_table.cpp:481)
#Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
#This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here.
@ -151,20 +150,20 @@ Step Temp E_pair E_mol TotEng Press
80 79.985938 -10.409886 0 -10.399628 2392.1106
90 62.568933 -10.407652 0 -10.399628 3141.7027
100 56.697933 -10.406899 0 -10.399628 3583.9538
Loop time of 4.82103 on 4 procs for 100 steps with 128 atoms
Loop time of 4.7853 on 4 procs for 100 steps with 128 atoms
Performance: 0.896 ns/day, 26.783 hours/ns, 20.742 timesteps/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 0.903 ns/day, 26.585 hours/ns, 20.897 timesteps/s
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.4837 | 4.6734 | 4.7605 | 5.2 | 96.94
Pair | 4.394 | 4.5813 | 4.7463 | 5.9 | 95.74
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.057389 | 0.14453 | 0.33421 | 29.4 | 3.00
Output | 0.00038719 | 0.00073916 | 0.0017841 | 0.0 | 0.02
Modify | 0.00018716 | 0.00022203 | 0.00026417 | 0.0 | 0.00
Other | | 0.002119 | | | 0.04
Comm | 0.035261 | 0.19515 | 0.38629 | 28.5 | 4.08
Output | 0.00031662 | 0.00060844 | 0.0014563 | 0.0 | 0.01
Modify | 0.00018692 | 0.0001924 | 0.00020123 | 0.0 | 0.00
Other | | 0.008012 | | | 0.17
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

85
examples/srd/log.5Oct16.srd.mixture.g++.1 → examples/srd/log.27Nov18.srd.mixture.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d SRD test: big + small particles
units lj
@ -16,6 +17,7 @@ Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569)
1 by 1 by 1 MPI processor grid
create_atoms 1 region box
Created 100 atoms
Time spent = 0.000496387 secs
set type 1 mass 1.0
100 settings made for mass
set type 1 diameter 1.0
@ -40,30 +42,35 @@ fix 2 all enforce2d
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 12 12 2
Memory usage per processor = 3.60175 Mbytes
binsize = 1.4, bins = 12 12 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.173 | 4.173 | 4.173 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -0.54272 0 0.88288 -0.041088
1000 1.8791467 -0.97185784 0 0.8884974 0.61487656
Loop time of 0.0151019 on 1 procs for 1000 steps with 100 atoms
Loop time of 0.0159547 on 1 procs for 1000 steps with 100 atoms
Performance: 28605653.879 tau/day, 66216.791 timesteps/s
105.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 27076604.970 tau/day, 62677.326 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0079689 | 0.0079689 | 0.0079689 | 0.0 | 52.77
Neigh | 0.0030537 | 0.0030537 | 0.0030537 | 0.0 | 20.22
Comm | 0.001416 | 0.001416 | 0.001416 | 0.0 | 9.38
Output | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.04
Modify | 0.001749 | 0.001749 | 0.001749 | 0.0 | 11.58
Other | | 0.0009084 | | | 6.01
Pair | 0.0072021 | 0.0072021 | 0.0072021 | 0.0 | 45.14
Neigh | 0.0030136 | 0.0030136 | 0.0030136 | 0.0 | 18.89
Comm | 0.0022571 | 0.0022571 | 0.0022571 | 0.0 | 14.15
Output | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.06
Modify | 0.0021653 | 0.0021653 | 0.0021653 | 0.0 | 13.57
Other | | 0.001307 | | | 8.19
Nlocal: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -89,6 +96,7 @@ lattice sq 85.0
Lattice spacing in x,y,z = 0.108465 0.108465 0.108465
create_atoms 2 region plane
Created 21316 atoms
Time spent = 0.0168567 secs
set type 2 mass 0.01
21316 settings made for mass
set type 2 diameter 0.0
@ -109,13 +117,23 @@ pair_coeff 1 2 0.0 1.0 0.5
delete_atoms overlap 0.5 small big
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 12 12 2
WARNING: Delete_atoms cutoff > minimum neighbor cutoff (../delete_atoms.cpp:278)
binsize = 1.4, bins = 12 12 2
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) command delete_atoms, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/2d
bin: standard
(2) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:305)
Deleted 6700 atoms, new total = 14716
# SRD run
@ -151,7 +169,7 @@ variable ebig equal etotal*atoms/count(big)
thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10]
thermo_modify temp tbig
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
thermo 100
#dump 1 all atom 250 dump.srd.mixture
@ -173,18 +191,23 @@ SRD info:
SRD per actual grid cell = 4.86648
SRD viscosity = 0.463448
big/SRD mass density ratio = 2.12808
WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2884)
WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2888)
# of rescaled SRD velocities = 0
ave/max small velocity = 13.2944 24.262
ave/max big velocity = 1.69284 5.10989
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 12 12 2
Memory usage per processor = 14.7783 Mbytes
binsize = 1.4, bins = 12 12 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.84 | 15.84 | 15.84 Mbytes
Step Temp f_2[7] TotEng v_pebig v_ebig Press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10]
0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487656 0 0 0 0 0 0 0 0 0
100 1.1596877 3969 0.00179671 -0.88368701 0.26440385 0.85824547 7578 83 83 0 14 12996 3000 1.0041859 0
@ -237,20 +260,20 @@ Step Temp f_2[7] TotEng v_pebig v_ebig Press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5]
4800 1.2169028 3969 0.0010831546 -1.0453368 0.15939704 0.42728069 7444 80 80 0 1560 12996 2997 1.0300677 0
4900 0.90968786 3969 -0.0010022199 -1.0480777 -0.14748667 0.37681568 7563 88 88 0 1592 12996 2997 1.0257714 0
5000 1.0856525 3969 0.0001301746 -1.0556395 0.019156494 0.55496941 7439 78 78 0 1633 12996 3008 1.0343075 0
Loop time of 2.9124 on 1 procs for 5000 steps with 14716 atoms
Loop time of 3.59613 on 1 procs for 5000 steps with 14716 atoms
Performance: 148331.176 tau/day, 1716.796 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 120129.150 tau/day, 1390.384 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.041905 | 0.041905 | 0.041905 | 0.0 | 1.44
Neigh | 0.0063758 | 0.0063758 | 0.0063758 | 0.0 | 0.22
Comm | 0.027464 | 0.027464 | 0.027464 | 0.0 | 0.94
Output | 0.0026662 | 0.0026662 | 0.0026662 | 0.0 | 0.09
Modify | 2.7808 | 2.7808 | 2.7808 | 0.0 | 95.48
Other | | 0.0532 | | | 1.83
Pair | 0.043031 | 0.043031 | 0.043031 | 0.0 | 1.20
Neigh | 0.0068874 | 0.0068874 | 0.0068874 | 0.0 | 0.19
Comm | 0.035111 | 0.035111 | 0.035111 | 0.0 | 0.98
Output | 0.0043986 | 0.0043986 | 0.0043986 | 0.0 | 0.12
Modify | 3.46 | 3.46 | 3.46 | 0.0 | 96.22
Other | | 0.04668 | | | 1.30
Nlocal: 14716 ave 14716 max 14716 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -266,4 +289,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03
Total wall time: 0:00:04

292
examples/srd/log.27Nov18.srd.mixture.g++.4 Normal file
View File

@ -0,0 +1,292 @@
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d SRD test: big + small particles
units lj
atom_style sphere
atom_modify first big
dimension 2
# create big particles with sigma 1.0
lattice sq 0.4
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
region box block 0 10 0 10 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569)
2 by 2 by 1 MPI processor grid
create_atoms 1 region box
Created 100 atoms
Time spent = 0.000455379 secs
set type 1 mass 1.0
100 settings made for mass
set type 1 diameter 1.0
100 settings made for diameter
group big type 1
100 atoms in group big
velocity big create 1.44 87287 loop geom
# equilibrate big particles
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
pair_coeff 2 2 0.0 1.0 0.0
pair_coeff 1 2 0.0 1.0 0.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 big nve
fix 2 all enforce2d
run 1000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 12 12 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.171 | 4.171 | 4.171 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -0.54272 0 0.88288 -0.041088
1000 1.8791467 -0.97185784 0 0.8884974 0.61487657
Loop time of 0.0164104 on 4 procs for 1000 steps with 100 atoms
Performance: 26324848.583 tau/day, 60937.149 timesteps/s
94.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0017555 | 0.0019422 | 0.0022526 | 0.4 | 11.84
Neigh | 0.00085735 | 0.00090593 | 0.00096583 | 0.0 | 5.52
Comm | 0.0088477 | 0.0094896 | 0.0098495 | 0.4 | 57.83
Output | 2.1935e-05 | 2.3127e-05 | 2.6226e-05 | 0.0 | 0.14
Modify | 0.00074744 | 0.00088817 | 0.0012014 | 0.0 | 5.41
Other | | 0.003161 | | | 19.26
Nlocal: 25 ave 26 max 23 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 47 ave 48 max 46 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 114.75 ave 124 max 100 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Total # of neighbors = 459
Ave neighs/atom = 4.59
Neighbor list builds = 129
Dangerous builds = 0
unfix 1
unfix 2
# add small particles as hi density lattice
lattice sq 0.4
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
region plane block 0 10 0 10 -0.001 0.001
lattice sq 85.0
Lattice spacing in x,y,z = 0.108465 0.108465 0.108465
create_atoms 2 region plane
Created 21316 atoms
Time spent = 0.00417233 secs
set type 2 mass 0.01
21316 settings made for mass
set type 2 diameter 0.0
21316 settings made for diameter
group small type 2
21316 atoms in group small
velocity small create 1.0 593849 loop geom
# delete overlaps
# must set 1-2 cutoff to non-zero value
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
pair_coeff 2 2 0.0 1.0 0.0
pair_coeff 1 2 0.0 1.0 0.5
delete_atoms overlap 0.5 small big
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 12 12 2
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) command delete_atoms, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/2d
bin: standard
(2) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:305)
Deleted 6700 atoms, new total = 14716
# SRD run
reset_timestep 0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes
neigh_modify include big
# no pairwise interactions with small particles
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
pair_coeff 2 2 0.0 1.0 0.0
pair_coeff 1 2 0.0 1.0 0.0
# use fix SRD to push small particles out from inside big ones
timestep 0.001
fix 1 big nve
fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip
fix 3 all enforce2d
# diagnostics
compute tbig big temp
variable pebig equal pe*atoms/count(big)
variable ebig equal etotal*atoms/count(big)
thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10]
thermo_modify temp tbig
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
thermo 100
#dump 1 all atom 250 dump.srd.mixture
#dump 2 all image 250 image.*.jpg type type zoom 1.6
#dump_modify 2 pad 4 adiam 1 1 adiam 2 0.2
#dump 3 all movie 250 movie.mpg type type zoom 1.6
#dump_modify 3 pad 4 adiam 1 1 adiam 2 0.2
run 5000
SRD info:
SRD/big particles = 14616 100
big particle diameter max/min = 0.88 0.88
SRD temperature & lamda = 1 0.2
SRD max distance & max velocity = 0.8 40
SRD grid counts: 63 63 1
SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114
SRD per actual grid cell = 4.86648
SRD viscosity = 0.463448
big/SRD mass density ratio = 2.12808
WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2888)
# of rescaled SRD velocities = 0
ave/max small velocity = 13.2944 24.262
ave/max big velocity = 1.69284 5.10989
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 12 12 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.921 | 5.925 | 5.93 Mbytes
Step Temp f_2[7] TotEng v_pebig v_ebig Press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10]
0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487657 0 0 0 0 0 0 0 0 0
100 1.4044369 3969 0.0030633093 -0.93959598 0.4507966 0.78900119 7464 99 99 0 17 22500 3005 1.028131 0
200 1.1569383 3969 0.0010543995 -0.99020352 0.15516543 0.50132981 7393 82 82 0 43 22500 2996 1.014347 0
300 0.97802835 3969 -0.00019991154 -0.99766705 -0.029418982 0.35789515 7411 90 90 0 84 22500 3001 1.0213725 0
400 1.0992982 3969 0.00055034756 -1.007316 0.080989146 0.35177983 7443 78 78 0 107 22500 2993 1.0451641 0
500 1.0436705 3969 -7.4779704e-05 -1.0442384 -0.011004581 0.15132448 7504 94 94 0 141 22500 3007 1.0236992 0
600 1.0216461 3969 -0.00032426678 -1.0591487 -0.047719099 0.2200765 7508 111 111 0 179 22500 3007 1.0304838 0
700 1.1491339 3969 0.0012328743 -0.95621278 0.18142978 0.80670059 7448 95 95 0 201 22500 2978 1.0099113 0
800 1.0332166 3969 -0.00040684239 -1.0827554 -0.059870926 0.35939225 7453 113 113 0 235 22500 3024 1.0141565 0
900 1.0652211 3969 -6.1337025e-06 -1.0554715 -0.00090263566 0.51460169 7447 97 97 0 259 22500 2982 1.0192735 0
1000 0.92834993 3969 -0.00067681883 -1.0186671 -0.09960066 0.738738 7328 78 78 0 286 22500 2999 1.023841 0
1100 1.0386338 3969 -0.00018904027 -1.0560666 -0.027819166 0.57129719 7449 96 96 0 325 22500 3012 1.0373885 0
1200 0.92218024 3969 -0.00077989365 -1.0277276 -0.11476915 0.48613467 7507 100 100 0 355 22500 3003 1.0254889 0
1300 1.1835318 3969 0.00096836748 -1.0291915 0.14250496 0.62935386 7439 92 92 0 384 22500 2993 1.0289037 0
1400 1.0895805 3969 0.00022072203 -1.0462033 0.032481455 0.49130771 7492 80 80 0 426 22500 3005 1.0083895 0
1500 1.0713283 3969 0.00042008247 -0.99879571 0.061819337 0.63979877 7498 87 87 0 457 22500 3000 1.0009934 0
1600 0.97815063 3969 -0.0005425653 -1.048213 -0.079843909 0.3604669 7533 105 105 0 492 22500 3004 1.0375508 0
1700 1.1626991 3969 0.00048969595 -1.0790084 0.072063656 0.36261544 7493 87 87 0 519 22500 3014 1.0151507 0
1800 0.91077627 3969 -0.0012059339 -1.0791337 -0.17746523 0.14204134 7553 77 77 0 554 22500 3001 1.0393648 0
1900 1.0736324 3969 0.00048053532 -0.99218049 0.070715578 0.56468307 7660 96 96 0 579 22500 2990 1.0071005 0
2000 1.0529119 3969 -0.00019827686 -1.0715612 -0.029178422 0.28111275 7561 93 93 0 630 22500 3020 1.0201426 0
2100 0.9995282 3969 -0.00066769217 -1.0877905 -0.09825758 0.22578496 7488 83 83 0 671 22500 2993 1.0246877 0
2200 1.1492521 3969 0.00093648659 -0.99994625 0.13781337 0.66214341 7481 97 97 0 699 22500 2999 1.0420787 0
2300 1.174939 3969 0.00098605988 -1.0180811 0.14510857 0.57783443 7414 83 83 0 723 22500 2989 1.004816 0
2400 1.1382223 3969 0.00050867975 -1.0519828 0.074857312 0.41119597 7601 77 77 0 754 22500 2996 1.007891 0
2500 0.96793374 3969 -0.00075093709 -1.0687623 -0.1105079 0.12887172 7444 88 88 0 789 22500 2984 1.0268818 0
2600 1.0064799 3969 -0.00023588466 -1.0311279 -0.034712786 0.38564304 7483 83 83 0 831 22500 3047 1.0199727 0
2700 1.1198694 3969 0.00019125912 -1.080525 0.028145692 0.35649192 7372 72 72 0 863 22500 2991 0.99989809 0
2800 1.130996 3969 0.00083301498 -0.99709952 0.12258648 0.76321666 7293 95 95 0 895 22500 2997 1.0077098 0
2900 1.069281 3969 0.00033771134 -1.0088906 0.049697601 0.60669604 7485 86 86 0 929 22500 3004 1.0105564 0
3000 1.0864905 3969 5.9065123e-05 -1.0669336 0.0086920235 0.2448914 7367 88 88 0 965 22500 3018 1.0256143 0
3100 1.2930036 3969 0.0016599457 -1.035796 0.24427761 0.4417485 7502 103 103 0 1002 22500 2996 1.0207648 0
3200 0.99779215 3969 0.00017970488 -0.96136886 0.02644537 0.48688189 7463 89 89 0 1040 22500 2975 1.0226074 0
3300 1.1649719 3969 0.00083129956 -1.0309882 0.12233404 0.32895722 7504 92 92 0 1072 22500 2984 1.016696 0
3400 1.1428122 3969 0.00094373594 -0.99250387 0.13888018 0.62272115 7519 103 103 0 1092 22500 3005 1.0177259 0
3500 1.1207278 3969 0.00052216214 -1.0326791 0.076841381 0.51325294 7456 71 71 0 1127 22500 2986 1.0290334 0
3600 0.97869243 3969 -0.00058219044 -1.0545807 -0.085675146 0.44258567 7321 72 72 0 1164 22500 2976 1.031506 0
3700 1.0853936 3969 -4.3134698e-06 -1.0751745 -0.00063477022 0.37380213 7444 80 80 0 1194 22500 2985 1.0445746 0
3800 1.0351364 3969 -0.00012682002 -1.0434479 -0.018662834 0.42474168 7503 76 76 0 1226 22500 2986 1.0260769 0
3900 0.96833719 3969 -0.00039514299 -1.0168031 -0.058149242 0.42237112 7423 79 79 0 1276 22500 3014 1.0160914 0
4000 1.0465724 3969 0.00016394266 -1.0119808 0.024125802 0.46524856 7502 97 97 0 1299 22500 2984 1.0159361 0
4100 1.2417361 3969 0.0011421943 -1.0612334 0.16808531 0.39684717 7633 83 83 0 1328 22500 3015 1.0264492 0
4200 1.0974708 3969 0.00053755453 -1.0073895 0.079106524 0.52996179 7347 86 86 0 1363 22500 3020 1.0215105 0
4300 1.1082592 3969 0.00034118461 -1.0469679 0.050208728 0.40630088 7470 94 94 0 1400 22500 3012 1.0278618 0
4400 1.0021274 3969 -0.00027032597 -1.0318873 -0.039781169 0.50493986 7643 77 77 0 1434 22500 3006 1.0236688 0
4500 0.97643527 3969 -0.00024256014 -1.0023661 -0.03569515 0.55193268 7488 75 75 0 1476 22500 2998 1.0281645 0
4600 1.0333058 3969 -9.5227766e-05 -1.0369865 -0.014013718 0.37752045 7455 86 86 0 1507 22500 3003 1.0419695 0
4700 1.1320717 3969 0.00069912511 -1.0178677 0.10288325 0.42203645 7594 80 80 0 1531 22500 2989 1.0343185 0
4800 1.1326193 3969 0.0010771417 -0.96278098 0.15851217 0.59591984 7504 101 101 0 1560 22500 2998 1.0182951 0
4900 1.1174294 3969 0.00044360443 -1.0409743 0.065280828 0.30043772 7611 96 96 0 1590 22500 2996 1.0255445 0
5000 0.93845577 3969 -0.00055722 -1.0110717 -0.082000495 0.41966034 7582 83 83 0 1632 22500 2990 1.0290121 0
Loop time of 1.15581 on 4 procs for 5000 steps with 14716 atoms
Performance: 373763.989 tau/day, 4325.972 timesteps/s
95.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0088997 | 0.011787 | 0.01474 | 1.9 | 1.02
Neigh | 0.00226 | 0.0025237 | 0.002775 | 0.4 | 0.22
Comm | 0.077973 | 0.084049 | 0.088172 | 1.3 | 7.27
Output | 0.0065994 | 0.007837 | 0.011406 | 2.3 | 0.68
Modify | 0.99157 | 0.99959 | 1.0146 | 0.9 | 86.48
Other | | 0.05002 | | | 4.33
Nlocal: 3679 ave 3871 max 3455 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Nghost: 46.5 ave 49 max 43 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs: 118.25 ave 151 max 84 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Total # of neighbors = 473
Ave neighs/atom = 0.0321419
Neighbor list builds = 250
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

31
examples/srd/log.5Oct16.srd.pure.g++.1 → examples/srd/log.27Nov18.srd.pure.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d SRD only test
units lj
@ -24,6 +25,7 @@ lattice sq 85.0
Lattice spacing in x,y,z = 0.108465 0.108465 0.108465
create_atoms 1 region plane
Created 21316 atoms
Time spent = 0.0160828 secs
group empty type 2
0 atoms in group empty
@ -71,14 +73,7 @@ SRD info:
big/SRD mass density ratio = 0
# of rescaled SRD velocities = 0
ave/max all velocity = 13.2735 24.2873
Neighbor list info ...
0 neighbor list requests
update every 1 steps, delay 1 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 15.8114 -> bins = 1 1 1
Memory usage per processor = 5.16355 Mbytes
Per MPI rank memory allocation (min/avg/max) = 5.038 | 5.038 | 5.038 Mbytes
Step Temp f_1[7] TotEng Press f_1[3] f_1[4] f_1[6]
0 1 0 0.99995309 85.26 0 0 0
100 0.97820615 3969 0.97816026 83.401857 0 0 0
@ -131,20 +126,20 @@ Step Temp f_1[7] TotEng Press f_1[3] f_1[4] f_1[6]
4800 0.75446697 3969 0.75443157 64.325854 0 0 0
4900 0.75276753 3969 0.75273221 64.180959 0 0 0
5000 0.75113693 3969 0.75110169 64.041935 0 0 0
Loop time of 8.07858 on 1 procs for 5000 steps with 21316 atoms
Loop time of 7.57583 on 1 procs for 5000 steps with 21316 atoms
Performance: 1069494.899 tau/day, 618.921 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 1140469.459 tau/day, 659.994 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.01
Comm | 0.38133 | 0.38133 | 0.38133 | 0.0 | 4.72
Output | 0.0034697 | 0.0034697 | 0.0034697 | 0.0 | 0.04
Modify | 6.265 | 6.265 | 6.265 | 0.0 | 77.55
Other | | 1.428 | | | 17.68
Neigh | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.01
Comm | 0.49229 | 0.49229 | 0.49229 | 0.0 | 6.50
Output | 0.004915 | 0.004915 | 0.004915 | 0.0 | 0.06
Modify | 5.9494 | 5.9494 | 5.9494 | 0.0 | 78.53
Other | | 1.128 | | | 14.89
Nlocal: 21316 ave 21316 max 21316 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -160,4 +155,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:08
Total wall time: 0:00:07

29
examples/srd/log.5Oct16.srd.pure.g++.4 → examples/srd/log.27Nov18.srd.pure.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d SRD only test
units lj
@ -24,6 +25,7 @@ lattice sq 85.0
Lattice spacing in x,y,z = 0.108465 0.108465 0.108465
create_atoms 1 region plane
Created 21316 atoms
Time spent = 0.00763822 secs
group empty type 2
0 atoms in group empty
@ -71,14 +73,7 @@ SRD info:
big/SRD mass density ratio = 0
# of rescaled SRD velocities = 0
ave/max all velocity = 13.2735 24.2873
Neighbor list info ...
0 neighbor list requests
update every 1 steps, delay 1 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 15.8114 -> bins = 1 1 1
Memory usage per processor = 2.29814 Mbytes
Per MPI rank memory allocation (min/avg/max) = 2.236 | 2.241 | 2.246 Mbytes
Step Temp f_1[7] TotEng Press f_1[3] f_1[4] f_1[6]
0 1 0 0.99995309 85.26 0 0 0
100 0.97718565 3969 0.97713981 83.314849 0 0 0
@ -131,20 +126,20 @@ Step Temp f_1[7] TotEng Press f_1[3] f_1[4] f_1[6]
4800 0.75699084 3969 0.75695533 64.541039 0 0 0
4900 0.75590428 3969 0.75586882 64.448399 0 0 0
5000 0.75435525 3969 0.75431986 64.316328 0 0 0
Loop time of 2.01342 on 4 procs for 5000 steps with 21316 atoms
Loop time of 2.63242 on 4 procs for 5000 steps with 21316 atoms
Performance: 4291197.146 tau/day, 2483.332 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 3282146.784 tau/day, 1899.391 timesteps/s
90.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0.0011518 | 0.001229 | 0.0013053 | 0.2 | 0.06
Comm | 0.2563 | 0.27904 | 0.2912 | 2.6 | 13.86
Output | 0.0022588 | 0.0023048 | 0.0024054 | 0.1 | 0.11
Modify | 1.3545 | 1.3589 | 1.3629 | 0.3 | 67.49
Other | | 0.372 | | | 18.48
Neigh | 0.0010204 | 0.001139 | 0.001276 | 0.3 | 0.04
Comm | 0.48325 | 0.51859 | 0.56231 | 4.0 | 19.70
Output | 0.0025201 | 0.0089323 | 0.028138 | 11.7 | 0.34
Modify | 1.7822 | 1.8025 | 1.8257 | 1.5 | 68.47
Other | | 0.3013 | | | 11.45
Nlocal: 5329 ave 5410 max 5266 min
Histogram: 1 0 0 2 0 0 0 0 0 1

269
examples/srd/log.5Oct16.srd.mixture.g++.4
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@ -1,269 +0,0 @@
LAMMPS (5 Oct 2016)
# 2d SRD test: big + small particles
units lj
atom_style sphere
atom_modify first big
dimension 2
# create big particles with sigma 1.0
lattice sq 0.4
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
region box block 0 10 0 10 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569)
2 by 2 by 1 MPI processor grid
create_atoms 1 region box
Created 100 atoms
set type 1 mass 1.0
100 settings made for mass
set type 1 diameter 1.0
100 settings made for diameter
group big type 1
100 atoms in group big
velocity big create 1.44 87287 loop geom
# equilibrate big particles
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
pair_coeff 2 2 0.0 1.0 0.0
pair_coeff 1 2 0.0 1.0 0.0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 big nve
fix 2 all enforce2d
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 12 12 2
Memory usage per processor = 3.60121 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -0.54272 0 0.88288 -0.041088
1000 1.8791467 -0.97185784 0 0.8884974 0.61487657
Loop time of 0.0114341 on 4 procs for 1000 steps with 100 atoms
Performance: 37781795.071 tau/day, 87457.859 timesteps/s
94.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.001864 | 0.0021054 | 0.0024471 | 0.5 | 18.41
Neigh | 0.00081182 | 0.00085837 | 0.00093675 | 0.2 | 7.51
Comm | 0.005461 | 0.0057024 | 0.0059059 | 0.2 | 49.87
Output | 1.3113e-05 | 1.3828e-05 | 1.5974e-05 | 0.0 | 0.12
Modify | 0.00065017 | 0.00068271 | 0.00069666 | 0.1 | 5.97
Other | | 0.002071 | | | 18.12
Nlocal: 25 ave 26 max 23 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 47 ave 48 max 46 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 114.75 ave 124 max 100 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Total # of neighbors = 459
Ave neighs/atom = 4.59
Neighbor list builds = 129
Dangerous builds = 0
unfix 1
unfix 2
# add small particles as hi density lattice
lattice sq 0.4
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
region plane block 0 10 0 10 -0.001 0.001
lattice sq 85.0
Lattice spacing in x,y,z = 0.108465 0.108465 0.108465
create_atoms 2 region plane
Created 21316 atoms
set type 2 mass 0.01
21316 settings made for mass
set type 2 diameter 0.0
21316 settings made for diameter
group small type 2
21316 atoms in group small
velocity small create 1.0 593849 loop geom
# delete overlaps
# must set 1-2 cutoff to non-zero value
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
pair_coeff 2 2 0.0 1.0 0.0
pair_coeff 1 2 0.0 1.0 0.5
delete_atoms overlap 0.5 small big
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 12 12 2
WARNING: Delete_atoms cutoff > minimum neighbor cutoff (../delete_atoms.cpp:278)
Deleted 6700 atoms, new total = 14716
# SRD run
reset_timestep 0
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
comm_modify mode multi group big vel yes
neigh_modify include big
# no pairwise interactions with small particles
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0
pair_coeff 2 2 0.0 1.0 0.0
pair_coeff 1 2 0.0 1.0 0.0
# use fix SRD to push small particles out from inside big ones
timestep 0.001
fix 1 big nve
fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip
fix 3 all enforce2d
# diagnostics
compute tbig big temp
variable pebig equal pe*atoms/count(big)
variable ebig equal etotal*atoms/count(big)
thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10]
thermo_modify temp tbig
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
thermo 100
#dump 1 all atom 250 dump.srd.mixture
#dump 2 all image 250 image.*.jpg type type zoom 1.6
#dump_modify 2 pad 4 adiam 1 1 adiam 2 0.2
#dump 3 all movie 250 movie.mpg type type zoom 1.6
#dump_modify 3 pad 4 adiam 1 1 adiam 2 0.2
run 5000
SRD info:
SRD/big particles = 14616 100
big particle diameter max/min = 0.88 0.88
SRD temperature & lamda = 1 0.2
SRD max distance & max velocity = 0.8 40
SRD grid counts: 63 63 1
SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114
SRD per actual grid cell = 4.86648
SRD viscosity = 0.463448
big/SRD mass density ratio = 2.12808
WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2884)
# of rescaled SRD velocities = 0
ave/max small velocity = 13.2944 24.262
ave/max big velocity = 1.69284 5.10989
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 12 12 2
Memory usage per processor = 5.3246 Mbytes
Step Temp f_2[7] TotEng v_pebig v_ebig Press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10]
0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487657 0 0 0 0 0 0 0 0 0
100 1.4044369 3969 0.0030633093 -0.93959598 0.4507966 0.78900119 7464 99 99 0 17 22500 3005 1.028131 0
200 1.1569383 3969 0.0010543995 -0.99020352 0.15516543 0.50132981 7393 82 82 0 43 22500 2996 1.014347 0
300 0.97802835 3969 -0.00019991154 -0.99766705 -0.029418982 0.35789515 7411 90 90 0 84 22500 3001 1.0213725 0
400 1.0992982 3969 0.00055034756 -1.007316 0.080989146 0.35177983 7443 78 78 0 107 22500 2993 1.0451641 0
500 1.0436705 3969 -7.4779704e-05 -1.0442384 -0.011004581 0.15132448 7504 94 94 0 141 22500 3007 1.0236992 0
600 1.0216461 3969 -0.00032426678 -1.0591487 -0.047719099 0.2200765 7508 111 111 0 179 22500 3007 1.0304838 0
700 1.1491339 3969 0.0012328743 -0.95621278 0.18142978 0.80670059 7448 95 95 0 201 22500 2978 1.0099113 0
800 1.0332166 3969 -0.00040684239 -1.0827554 -0.059870926 0.35939225 7453 113 113 0 235 22500 3024 1.0141565 0
900 1.0652211 3969 -6.1337025e-06 -1.0554715 -0.00090263566 0.51460169 7447 97 97 0 259 22500 2982 1.0192735 0
1000 0.92834993 3969 -0.00067681883 -1.0186671 -0.09960066 0.738738 7328 78 78 0 286 22500 2999 1.023841 0
1100 1.0386338 3969 -0.00018904027 -1.0560666 -0.027819166 0.57129719 7449 96 96 0 325 22500 3012 1.0373885 0
1200 0.92218024 3969 -0.00077989365 -1.0277276 -0.11476915 0.48613467 7507 100 100 0 355 22500 3003 1.0254889 0
1300 1.1835318 3969 0.00096836748 -1.0291915 0.14250496 0.62935386 7439 92 92 0 384 22500 2993 1.0289037 0
1400 1.0895805 3969 0.00022072203 -1.0462033 0.032481455 0.49130771 7492 80 80 0 426 22500 3005 1.0083895 0
1500 1.0713283 3969 0.00042008247 -0.99879571 0.061819337 0.63979877 7498 87 87 0 457 22500 3000 1.0009934 0
1600 0.97815063 3969 -0.0005425653 -1.048213 -0.079843909 0.3604669 7533 105 105 0 492 22500 3004 1.0375508 0
1700 1.1626991 3969 0.00048969594 -1.0790084 0.072063654 0.36261544 7493 87 87 0 519 22500 3014 1.0151507 0
1800 0.91077626 3969 -0.001205934 -1.0791337 -0.17746525 0.14204132 7553 77 77 0 554 22500 3001 1.0393648 0
1900 1.073632 3969 0.00048053229 -0.99218055 0.070715131 0.56468311 7660 96 96 0 579 22500 2990 1.0071005 0
2000 1.0516743 3969 -0.00020689596 -1.0716044 -0.03044681 0.28030578 7561 96 96 0 631 22500 3020 1.0222307 0
2100 1.141885 3969 0.00040167415 -1.0713558 0.059110368 0.32604475 7569 69 69 0 662 22500 2968 1.0125404 0
2200 1.2228391 3969 0.0010327668 -1.0586288 0.15198196 0.36038619 7572 86 86 0 691 22500 2979 1.0235277 0
2300 1.1087892 3969 0.00043721167 -1.0333612 0.06434007 0.39699935 7512 68 68 0 716 22500 3022 1.0515275 0
2400 1.0637949 3969 0.00033715078 -1.0035418 0.049615108 0.47092535 7508 82 82 0 742 22500 2997 1.0295291 0
2500 1.0345185 3969 0.00023374535 -0.98977538 0.034397966 0.57463578 7514 89 89 0 778 22500 2986 1.0252443 0
2600 1.1040438 3969 0.00024293233 -1.0572534 0.035749922 0.38043986 7543 82 82 0 811 22500 2995 1.0181075 0
2700 0.96252159 3969 -0.00081483156 -1.072807 -0.11991061 0.2771083 7555 97 97 0 842 22500 2990 1.0125575 0
2800 0.98730039 3969 -0.00037330307 -1.0323627 -0.05493528 0.57796755 7359 88 88 0 866 22500 2981 1.0187945 0
2900 1.056508 3969 0.0003868833 -0.98900914 0.056933747 0.63280739 7485 84 84 0 906 22500 3009 1.0260952 0
3000 0.97367876 3969 -0.0002599408 -1.0021949 -0.038252888 0.66404419 7424 99 99 0 951 22500 2998 1.0143644 0
3100 0.97186052 3969 -0.00084858744 -1.08702 -0.12487813 0.33835871 7502 88 88 0 983 22500 3016 1.0292976 0
3200 0.97992936 3969 -0.0006672966 -1.0683294 -0.098199368 0.45138198 7326 72 72 0 1026 22500 3005 1.023367 0
3300 0.96722828 3969 -0.00034604616 -1.0084802 -0.050924152 0.58525322 7383 70 70 0 1053 22500 2986 1.034213 0
3400 1.1202892 3969 0.00043227098 -1.0454733 0.063612998 0.43718189 7364 85 85 0 1087 22500 2995 1.0158362 0
3500 0.79750662 3969 -0.0014948003 -1.0095064 -0.21997481 0.41132937 7511 90 90 0 1116 22500 2993 1.0182386 0
3600 1.0491778 3969 -0.00010433247 -1.0540396 -0.015353567 0.42315074 7489 95 95 0 1144 22500 2999 1.020922 0
3700 0.9610381 3969 -0.00021690291 -0.98334715 -0.031919432 0.55752687 7496 80 80 0 1172 22500 3019 1.0303605 0
3800 0.76471906 3969 -0.0017426239 -1.0135164 -0.25644453 0.32180761 7518 89 89 0 1213 22500 3008 1.0419804 0
3900 1.086591 3969 0.00018698809 -1.0482079 0.027517167 0.26073092 7462 98 98 0 1246 22500 3005 1.0261112 0
4000 0.82619819 3969 -0.0014452395 -1.0306176 -0.21268144 0.14915039 7545 98 98 0 1287 22500 3008 1.0352711 0
4100 0.95064219 3969 -0.00053545528 -1.0199334 -0.0787976 0.39089361 7572 85 85 0 1318 22500 3001 1.0372179 0
4200 0.90370321 3969 -0.0007185822 -1.0004127 -0.10574656 0.47384816 7460 61 61 0 1355 22500 2998 1.012362 0
4300 0.97729216 3969 -0.00029144098 -1.0104077 -0.042888455 0.46030155 7533 70 70 0 1388 22500 3007 1.0223284 0
4400 1.0140429 3969 4.720814e-06 -1.0032078 0.00069471498 0.55984871 7501 88 88 0 1412 22500 2995 1.0285533 0
4500 1.0498677 3969 0.00022703142 -1.0059591 0.033409944 0.61932234 7461 82 82 0 1442 22500 2994 1.0292131 0
4600 0.90182406 3969 -0.00092157839 -1.0284253 -0.13561948 0.59198635 7499 73 73 0 1483 22500 3020 1.0159894 0
4700 1.0138009 3969 -0.00028404538 -1.045463 -0.041800118 0.53428422 7407 78 78 0 1507 22500 3011 1.0058816 0
4800 1.0506575 3969 -0.00043345499 -1.1039381 -0.063787236 0.30643257 7543 87 87 0 1524 22500 2995 1.0210242 0
4900 1.1479137 3969 -0.00019383126 -1.1649587 -0.028524208 0.28842185 7416 91 91 0 1557 22500 2988 1.0063463 0
5000 0.9092746 3969 -0.00087214131 -1.0285262 -0.12834432 0.76635862 7389 85 85 0 1589 22500 3000 1.0157079 0
Loop time of 0.845193 on 4 procs for 5000 steps with 14716 atoms
Performance: 511125.916 tau/day, 5915.809 timesteps/s
99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0080214 | 0.010886 | 0.013055 | 1.7 | 1.29
Neigh | 0.0015197 | 0.0018466 | 0.002033 | 0.5 | 0.22
Comm | 0.058729 | 0.061718 | 0.063298 | 0.7 | 7.30
Output | 0.0025218 | 0.0027084 | 0.0029843 | 0.3 | 0.32
Modify | 0.71322 | 0.72561 | 0.73841 | 1.1 | 85.85
Other | | 0.04242 | | | 5.02
Nlocal: 3679 ave 4013 max 3459 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nghost: 48.25 ave 54 max 44 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs: 117 ave 136 max 87 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Total # of neighbors = 468
Ave neighs/atom = 0.0318021
Neighbor list builds = 250
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

68
examples/streitz/log.5Oct16.streitz.ewald.g++.1 → examples/streitz/log.27Nov18.streitz.ewald.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
@ -61,47 +62,62 @@ fix 2 all nve
run 100
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.310132
estimated absolute RMS force accuracy = 1.9688e-05
estimated relative force accuracy = 1.36725e-06
KSpace vectors: actual max1d max3d = 2541 11 6083
kxmax kymax kzmax = 10 11 10
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
Memory usage per processor = 79.7925 Mbytes
binsize = 6.5, bins = 4 5 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair coul/streitz, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair eam/alloy, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(3) fix qeq/slater, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 102.8 | 102.8 | 102.8 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801924 2.8665317 -1.9110211 2.7284841e-12 -26072.585 0
10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.211 1.0024289
20 219.94294 -6.3402438 -6.3686605 -2.7790335 10.192017 -13.781644 2.8638745 -1.9092497 1.3642421e-12 -16693.959 1.0737194
30 179.36108 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 1.0004442e-11 -12974.154 1.075669
40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -3.6379788e-12 -12735.477 1.0762629
50 152.76246 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724802 2.8575298 -1.9050198 6.3664629e-12 -14532.643 1.0803062
60 138.38061 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.8519579 -1.9013053 3.1832315e-12 -15656.278 1.0800578
70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063528 -13.647077 2.849277 -1.899518 -2.7284841e-12 -14160.692 1.0792572
80 161.55083 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520585 -1.9013723 1.8189894e-12 -9666.5838 1.0798168
90 207.33012 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591984 -1.9061323 -3.1832315e-12 -2530.8605 1.0783069
100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668083 -1.9112055 9.094947e-13 6120.857 1.0726581
Loop time of 93.5154 on 1 procs for 100 steps with 2160 atoms
0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801924 2.8665317 -1.9110211 -2.7284841e-12 -26072.585 0
10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 -3.6379788e-12 -21774.211 1.4901869
20 219.94294 -6.3402438 -6.3686605 -2.7790336 10.192017 -13.781644 2.8638745 -1.9092497 -2.7284841e-12 -16693.959 1.6439654
30 179.36108 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 -9.094947e-13 -12974.155 1.6560994
40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 3.1832315e-12 -12735.479 1.6506831
50 152.76247 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 -3.6379788e-12 -14532.607 1.6531952
60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.851958 -1.9013053 1.3642421e-12 -15656.298 1.6555081
70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063527 -13.647077 2.8492769 -1.8995179 -2.7284841e-12 -14160.663 1.6525548
80 161.55081 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520584 -1.9013723 -4.5474735e-13 -9666.5594 1.6525076
90 207.33009 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591985 -1.9061323 4.0927262e-12 -2530.8853 1.6448945
100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668083 -1.9112055 -4.0927262e-12 6120.8481 1.635231
Loop time of 61.2766 on 1 procs for 100 steps with 2160 atoms
Performance: 0.037 ns/day, 649.413 hours/ns, 1.069 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.056 ns/day, 425.532 hours/ns, 1.632 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 40.681 | 40.681 | 40.681 | 0.0 | 43.50
Kspace | 4.9722 | 4.9722 | 4.9722 | 0.0 | 5.32
Pair | 22.617 | 22.617 | 22.617 | 0.0 | 36.91
Kspace | 5.3519 | 5.3519 | 5.3519 | 0.0 | 8.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.010761 | 0.010761 | 0.010761 | 0.0 | 0.01
Output | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.00
Modify | 47.848 | 47.848 | 47.848 | 0.0 | 51.17
Other | | 0.002154 | | | 0.00
Comm | 0.01263 | 0.01263 | 0.01263 | 0.0 | 0.02
Output | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.00
Modify | 33.292 | 33.292 | 33.292 | 0.0 | 54.33
Other | | 0.001862 | | | 0.00
Nlocal: 2160 ave 2160 max 2160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -116,4 +132,4 @@ Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:01:34
Total wall time: 0:01:01

68
examples/streitz/log.5Oct16.streitz.ewald.g++.4 → examples/streitz/log.27Nov18.streitz.ewald.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
@ -61,47 +62,62 @@ fix 2 all nve
run 100
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
G vector (1/distance) = 0.310132
estimated absolute RMS force accuracy = 1.9688e-05
estimated relative force accuracy = 1.36725e-06
KSpace vectors: actual max1d max3d = 2541 11 6083
kxmax kymax kzmax = 10 11 10
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
Memory usage per processor = 32.3255 Mbytes
binsize = 6.5, bins = 4 5 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair coul/streitz, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair eam/alloy, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(3) fix qeq/slater, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 38.08 | 38.08 | 38.08 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801925 2.8665317 -1.9110211 4.5474735e-13 -26072.6 0
10 272.45429 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.214 3.7998441
20 219.94295 -6.3402438 -6.3686605 -2.7790335 10.192018 -13.781645 2.8638746 -1.9092497 -4.5474735e-13 -16694.015 4.0421334
30 179.36109 -6.3401905 -6.363364 -2.7689124 10.190566 -13.785018 2.8639192 -1.9092795 9.094947e-13 -12974.238 4.1358956
40 162.68485 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -4.5474735e-13 -12735.472 4.1616104
50 152.76249 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 4.5474735e-13 -14532.583 4.052378
60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671968 2.851958 -1.9013053 4.5474735e-13 -15656.298 4.1601628
70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063527 -13.647077 2.8492769 -1.8995179 -1.3642421e-12 -14160.655 4.1215986
80 161.55082 -6.3401305 -6.3610029 -2.7741365 10.086553 -13.673419 2.8520585 -1.9013723 0 -9666.5793 4.1226863
90 207.3301 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591985 -1.9061323 0 -2530.8682 4.1248222
100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668082 -1.9112055 -4.5474735e-13 6120.8881 4.1438288
Loop time of 24.4873 on 4 procs for 100 steps with 2160 atoms
0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801925 2.8665317 -1.9110211 9.094947e-13 -26072.6 0
10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 0 -21774.211 5.2839781
20 219.94294 -6.3402438 -6.3686605 -2.7790336 10.192017 -13.781644 2.8638745 -1.9092497 0 -16693.959 6.0398147
30 179.36107 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 -9.094947e-13 -12974.157 6.0771654
40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 1.3642421e-12 -12735.472 5.9101566
50 152.76247 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 -9.094947e-13 -14532.603 6.1598264
60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.8519579 -1.9013053 -9.094947e-13 -15656.287 6.0492678
70 134.95719 -6.3401907 -6.3576272 -2.7740777 10.063528 -13.647077 2.8492769 -1.899518 4.5474735e-13 -14160.677 5.8316321
80 161.55082 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520584 -1.9013723 4.5474735e-13 -9666.5672 6.0547326
90 207.33012 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591984 -1.9061323 4.5474735e-13 -2530.8639 6.1225844
100 233.80623 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811338 2.8668082 -1.9112055 -4.5474735e-13 6120.8845 5.8372987
Loop time of 16.8751 on 4 procs for 100 steps with 2160 atoms
Performance: 0.141 ns/day, 170.051 hours/ns, 4.084 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.205 ns/day, 117.188 hours/ns, 5.926 timesteps/s
98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 10.566 | 10.569 | 10.572 | 0.1 | 43.16
Kspace | 1.2451 | 1.2531 | 1.2593 | 0.5 | 5.12
Pair | 6.0459 | 6.0553 | 6.0662 | 0.3 | 35.88
Kspace | 1.4116 | 1.4188 | 1.4243 | 0.4 | 8.41
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.032611 | 0.037556 | 0.042452 | 1.8 | 0.15
Output | 0.00079513 | 0.00084209 | 0.00089383 | 0.1 | 0.00
Modify | 12.626 | 12.626 | 12.626 | 0.0 | 51.56
Other | | 0.001517 | | | 0.01
Comm | 0.052984 | 0.057914 | 0.062647 | 1.8 | 0.34
Output | 0.00076938 | 0.0010375 | 0.0018225 | 1.4 | 0.01
Modify | 9.3406 | 9.3408 | 9.341 | 0.0 | 55.35
Other | | 0.001289 | | | 0.01
Nlocal: 540 ave 540 max 540 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -116,4 +132,4 @@ Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:24
Total wall time: 0:00:17

64
examples/streitz/log.5Oct16.streitz.wolf.g++.1 → examples/streitz/log.27Nov18.streitz.wolf.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
@ -61,39 +62,54 @@ fix 2 all nve
run 100
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
Memory usage per processor = 43.8231 Mbytes
binsize = 6.5, bins = 4 5 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair coul/streitz, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair eam/alloy, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(3) fix qeq/slater, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 66.79 | 66.79 | 66.79 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 2.7284841e-12 -25874.942 0
10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -5.9117156e-12 -21564.556 0.81612507
20 220.54622 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -2.7284841e-12 -16449.483 0.86358366
30 180.22122 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 -4.0927262e-12 -12688.515 0.86365801
40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 5.9117156e-12 -12334.208 0.863544
50 153.73808 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 -1.3642421e-12 -13908.747 0.86145214
60 139.1264 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 -2.7284841e-12 -14717.564 0.86116198
70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 4.5474735e-13 -12982.145 0.86628367
80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 9.094947e-13 -8388.9494 0.86398157
90 205.15419 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -9.094947e-13 -1208.0269 0.86058046
100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -1.8189894e-12 7331.3742 0.85974026
Loop time of 116.581 on 1 procs for 100 steps with 2160 atoms
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 -2.7284841e-12 -25874.942 0
10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 4.5474735e-12 -21564.553 1.428018
20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -6.8212103e-12 -16449.483 1.5873243
30 180.22122 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 9.094947e-13 -12688.517 1.5892821
40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 2.2737368e-12 -12334.25 1.5885841
50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 1.3642421e-12 -13908.751 1.5780942
60 139.1264 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 1.3642421e-12 -14717.538 1.5868676
70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 -4.5474735e-13 -12982.184 1.589379
80 160.34289 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 -3.1832315e-12 -8388.9485 1.5812201
90 205.15422 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599386 -1.9066257 -4.0927262e-12 -1208.1523 1.580384
100 231.50846 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -3.6379788e-12 7331.391 1.5711353
Loop time of 63.8366 on 1 procs for 100 steps with 2160 atoms
Performance: 0.030 ns/day, 809.593 hours/ns, 0.858 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.054 ns/day, 443.310 hours/ns, 1.567 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 68.334 | 68.334 | 68.334 | 0.0 | 58.61
Pair | 30.658 | 30.658 | 30.658 | 0.0 | 48.03
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.010072 | 0.010072 | 0.010072 | 0.0 | 0.01
Output | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.00
Modify | 48.234 | 48.234 | 48.234 | 0.0 | 41.37
Other | | 0.002206 | | | 0.00
Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 0.02
Output | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.00
Modify | 33.164 | 33.164 | 33.164 | 0.0 | 51.95
Other | | 0.001392 | | | 0.00
Nlocal: 2160 ave 2160 max 2160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -108,4 +124,4 @@ Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:01:57
Total wall time: 0:01:04

64
examples/streitz/log.5Oct16.streitz.wolf.g++.4 → examples/streitz/log.27Nov18.streitz.wolf.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
@ -61,39 +62,54 @@ fix 2 all nve
run 100
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
Memory usage per processor = 13.9811 Mbytes
binsize = 6.5, bins = 4 5 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair coul/streitz, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair eam/alloy, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(3) fix qeq/slater, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 19.73 | 19.73 | 19.73 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 4.5474735e-13 -25874.956 0
10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -1.3642421e-12 -21564.555 3.1498495
20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -1.3642421e-12 -16449.483 3.2884449
30 180.22123 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 1.3642421e-12 -12688.521 3.3407498
40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 -9.094947e-13 -12334.216 3.2513632
50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 4.5474735e-13 -13908.735 3.2545821
60 139.12639 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.901608 0 -14717.582 3.3020584
70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 -4.5474735e-13 -12982.152 3.3300311
80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 -4.5474735e-13 -8388.9691 3.3716067
90 205.15418 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -1.3642421e-12 -1208.0315 3.2650044
100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675276 -1.9116851 0 7331.4547 3.2807764
Loop time of 30.4655 on 4 procs for 100 steps with 2160 atoms
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 9.094947e-13 -25874.957 0
10 272.66672 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -2.2737368e-12 -21564.553 5.2615137
20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 9.094947e-13 -16449.483 5.6907174
30 180.22123 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 4.5474735e-13 -12688.521 5.8240034
40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 0 -12334.214 5.7924103
50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 -2.7284841e-12 -13908.738 5.5609047
60 139.12639 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 9.094947e-13 -14717.539 5.8733718
70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.8499241 -1.8999494 -4.5474735e-13 -12982.215 5.8723225
80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528607 -1.9019071 0 -8388.8771 5.6759992
90 205.15422 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 0 -1208.0057 5.8210112
100 231.50845 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -4.5474735e-13 7331.3767 5.8173821
Loop time of 17.5038 on 4 procs for 100 steps with 2160 atoms
Performance: 0.113 ns/day, 211.566 hours/ns, 3.282 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.197 ns/day, 121.554 hours/ns, 5.713 timesteps/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 17.774 | 17.778 | 17.783 | 0.1 | 58.35
Pair | 8.2231 | 8.2312 | 8.2384 | 0.2 | 47.02
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.033262 | 0.037797 | 0.041712 | 1.9 | 0.12
Output | 0.0010474 | 0.0010778 | 0.0011182 | 0.1 | 0.00
Modify | 12.647 | 12.647 | 12.647 | 0.0 | 41.51
Other | | 0.001517 | | | 0.00
Comm | 0.040039 | 0.046999 | 0.055306 | 2.5 | 0.27
Output | 0.00074816 | 0.00099862 | 0.0017352 | 0.0 | 0.01
Modify | 9.2234 | 9.2236 | 9.2237 | 0.0 | 52.69
Other | | 0.001126 | | | 0.01
Nlocal: 540 ave 540 max 540 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -108,4 +124,4 @@ Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:30
Total wall time: 0:00:17

74
examples/threebody/BNC.tersoff
View File

@ -1,74 +0,0 @@
# DATE: 2013-03-21 CONTRIBUTOR: Cem Sevik CITATION: Kinaci, Haskins, Sevik and Cagin, Phys Rev B, 86, 115410 (2012)
# Tersoff parameters for B, C, and BN-C hybrid based graphene like nano structures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
# other quantities are unitless
# Cem Sevik (csevik at anadolu.edu.tr) takes full blame for this
# file. It specifies B-N, B-C, and N-C interaction parameters
# generated and published by the reseacrh group of Prof. Tahir Cagin.
# 1. Physical Review B 84, 085409 2011
# Characterization of thermal transport in low-dimensional boron nitride nanostructures,
#
# 2. Physical Review B 86, 075403 2012
# Influence of disorder on thermal transport properties of boron nitride nanostructures
#
# 3. Physical Review B 86, 075403 2012, Please see for further information about B-C and N-C parameters
# Thermal conductivity of BN-C nanostructures
#
# The file also specifies C-C, interaction parameters
# generated and published by the reseacrh group of Dr. D. A. Broido
# Physical Review B 81, 205441 2010
# Optimized Tersoff and Brenner empirical potential parameters for
# lattice dynamics and phonon thermal transport in carbon nanotubes and graphene
# Users in referring the full parameters can cite the full parameter paper (3) as:
# A. Kinaci, J. B. Haskins, C. Sevik, T. Cagin, Physical Review B 86, 115410 (2012)
# Thermal conductivity of BN-C nanostructures
#
# format of a single entry (one or more lines):
# element 1, element 2, element 3,
# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
N B B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
N B N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
N B C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
B N B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
B N N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
B N C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0
N N B 3.0 1.0 0.0 17.7959 5.9484 0.00000 0.6184432 0.019251 2.6272721 138.77866 2.0 0.1 2.8293093 128.86866
N N N 3.0 1.0 0.0 17.7959 5.9484 0.00000 0.6184432 0.019251 2.6272721 138.77866 2.0 0.1 2.8293093 128.86866
N N C 3.0 1.0 0.0 17.7959 5.9484 0.00000 0.6184432 0.019251 2.6272721 138.77866 2.0 0.1 2.8293093 128.86866
B B B 3.0 1.0 0.0 0.52629 0.001587 0.5 3.9929061 1.6e-6 2.0774982 43.132016 2.0 0.1 2.2372578 40.0520156
B B N 3.0 1.0 0.0 0.52629 0.001587 0.5 3.9929061 1.6e-6 2.0774982 43.132016 2.0 0.1 2.2372578 40.0520156
B B C 3.0 1.0 0.0 0.52629 0.001587 0.5 3.9929061 1.6e-6 2.0774982 43.132016 2.0 0.1 2.2372578 40.0520156
C C C 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2119 430.00 1.95 0.15 3.4879 1393.6
C C B 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2119 430.00 1.95 0.15 3.4879 1393.6
C C N 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2119 430.00 1.95 0.15 3.4879 1393.6
C B B 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78
C B N 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78
C B C 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78
C N B 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78
C N N 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78
C N C 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78
B C C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78
B C B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78
B C N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78
N C C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78
N C B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78
N C N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78

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examples/threebody/BNC.tersoff Symbolic link
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examples/threebody/CdTeZnSeHgS0.sw
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### DATE: 2013-08-09 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Ward, Martin, van Swol, Cruz-Campa, and D. Zubia, Phys. Rev. B, 88, 085309 (2013).
#
# Note that the way the parameters can be entered is not unique.
# As one way, we assume that eps_ijk is equal to eps_ik and
# lambda_ijk is equal to sqrt(lambda_ij*eps_ij*lambda_ik*eps_ik)/eps_ik,
# and all other parameters in the ijk line are for ik.
#
# The twobody ik pair parameters are entered on the i*k lines, where *
# can be any species. This is consistent with the LAMMPS requirement
# that twobody ik parameters be defined on the ikk line. Entries on all
# the other i*k lines are ignored by LAMMPS
#
# These entries are in LAMMPS "metal" units: epsilon = eV;
# sigma = Angstroms; other quantities are unitless
#
# cutoff distance = 4.632
# eps sigma a lambda gamma cos(theta) A B p q tol
Cd Cd Cd 1.182358e+00 2.663951e+00 1.527956e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Cd Te 1.385284e+00 2.352141e+00 1.810919e+00 3.002537e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Cd Zn 6.908179e-01 2.238699e+00 1.812616e+00 4.251831e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Cd Se 1.352371e+00 2.045165e+00 1.953387e+00 3.038855e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Cd Hg 4.881231e-01 2.432694e+00 1.677987e+00 5.058167e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Cd S 1.300376e+00 1.804151e+00 2.124568e+00 3.099013e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Te Cd 1.182358e+00 2.663951e+00 1.527956e+00 3.517858e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Te Te 1.385284e+00 2.352141e+00 1.810919e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Te Zn 6.908179e-01 2.238699e+00 1.812616e+00 4.602259e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Te Se 1.352371e+00 2.045165e+00 1.953387e+00 3.289311e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Te Hg 4.881231e-01 2.432694e+00 1.677987e+00 5.475051e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Te S 1.300376e+00 1.804151e+00 2.124568e+00 3.354428e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Zn Cd 1.182358e+00 2.663951e+00 1.527956e+00 2.484224e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Zn Te 1.385284e+00 2.352141e+00 1.810919e+00 2.295069e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Zn Zn 6.908179e-01 2.238699e+00 1.812616e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Zn Se 1.352371e+00 2.045165e+00 1.953387e+00 2.322829e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Zn Hg 4.881231e-01 2.432694e+00 1.677987e+00 3.866344e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Zn S 1.300376e+00 1.804151e+00 2.124568e+00 2.368813e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Se Cd 1.182358e+00 2.663951e+00 1.527956e+00 3.475816e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Se Te 1.385284e+00 2.352141e+00 1.810919e+00 3.211159e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Se Zn 6.908179e-01 2.238699e+00 1.812616e+00 4.547256e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Se Se 1.352371e+00 2.045165e+00 1.953387e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Se Hg 4.881231e-01 2.432694e+00 1.677987e+00 5.409618e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Se S 1.300376e+00 1.804151e+00 2.124568e+00 3.314338e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Hg Cd 1.182358e+00 2.663951e+00 1.527956e+00 2.088207e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Hg Te 1.385284e+00 2.352141e+00 1.810919e+00 1.929206e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Hg Zn 6.908179e-01 2.238699e+00 1.812616e+00 2.731909e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Hg Se 1.352371e+00 2.045165e+00 1.953387e+00 1.952541e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd Hg Hg 4.881231e-01 2.432694e+00 1.677987e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd Hg S 1.300376e+00 1.804151e+00 2.124568e+00 1.991194e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd S Cd 1.182358e+00 2.663951e+00 1.527956e+00 3.408343e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd S Te 1.385284e+00 2.352141e+00 1.810919e+00 3.148823e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd S Zn 6.908179e-01 2.238699e+00 1.812616e+00 4.458985e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd S Se 1.352371e+00 2.045165e+00 1.953387e+00 3.186911e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
Cd S Hg 4.881231e-01 2.432694e+00 1.677987e+00 5.304605e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
Cd S S 1.300376e+00 1.804151e+00 2.124568e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Cd Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Cd Te 1.849775e+00 2.905254e+00 1.594353e+00 2.812506e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Cd Zn 1.546239e+00 2.056363e+00 1.907922e+00 3.076200e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Cd Se 1.295053e+00 2.231716e+00 1.809645e+00 3.361313e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Cd Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.485063e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Cd S 1.450015e+00 2.297301e+00 1.726905e+00 3.176630e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Te Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.755548e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Te Te 1.849775e+00 2.905254e+00 1.594353e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Te Zn 1.546239e+00 2.056363e+00 1.907922e+00 3.554713e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Te Se 1.295053e+00 2.231716e+00 1.809645e+00 3.884177e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Te Hg 1.204715e+00 2.135591e+00 1.892491e+00 4.027176e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Te S 1.450015e+00 2.297301e+00 1.726905e+00 3.670765e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Zn Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.433620e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Zn Te 1.849775e+00 2.905254e+00 1.594353e+00 2.971408e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Zn Zn 1.546239e+00 2.056363e+00 1.907922e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Zn Se 1.295053e+00 2.231716e+00 1.809645e+00 3.551222e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Zn Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.681964e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Zn S 1.450015e+00 2.297301e+00 1.726905e+00 3.356105e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Se Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.142373e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Se Te 1.849775e+00 2.905254e+00 1.594353e+00 2.719366e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Se Zn 1.546239e+00 2.056363e+00 1.907922e+00 2.974328e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Se Se 1.295053e+00 2.231716e+00 1.809645e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Se Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.369652e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Se S 1.450015e+00 2.297301e+00 1.726905e+00 3.071433e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Hg Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.030791e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Hg Te 1.849775e+00 2.905254e+00 1.594353e+00 2.622805e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te Hg Zn 1.546239e+00 2.056363e+00 1.907922e+00 2.868714e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Hg Se 1.295053e+00 2.231716e+00 1.809645e+00 3.134597e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Hg Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te Hg S 1.450015e+00 2.297301e+00 1.726905e+00 2.962370e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te S Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.325065e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te S Te 1.849775e+00 2.905254e+00 1.594353e+00 2.877465e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00
Te S Zn 1.546239e+00 2.056363e+00 1.907922e+00 3.147250e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te S Se 1.295053e+00 2.231716e+00 1.809645e+00 3.438949e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te S Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.565557e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
Te S S 1.450015e+00 2.297301e+00 1.726905e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Cd Cd 6.908179e-01 2.238699e+00 1.812616e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
Zn Cd Te 1.546239e+00 2.056363e+00 1.907922e+00 2.172335e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
Zn Cd Zn 1.392961e+00 2.367650e+00 1.525521e+00 2.288736e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Cd Se 1.691181e+00 2.028827e+00 1.836907e+00 2.077161e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Cd Hg 4.951616e-01 2.239186e+00 1.761363e+00 3.838766e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Cd S 2.208390e+00 2.323783e+00 1.589241e+00 1.817721e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Te Cd 6.908179e-01 2.238699e+00 1.812616e+00 4.862279e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
Zn Te Te 1.546239e+00 2.056363e+00 1.907922e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
Zn Te Zn 1.392961e+00 2.367650e+00 1.525521e+00 3.424146e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Te Se 1.691181e+00 2.028827e+00 1.836907e+00 3.107611e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Te Hg 4.951616e-01 2.239186e+00 1.761363e+00 5.743124e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Te S 2.208390e+00 2.323783e+00 1.589241e+00 2.719467e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Zn Cd 6.908179e-01 2.238699e+00 1.812616e+00 4.614993e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
Zn Zn Te 1.546239e+00 2.056363e+00 1.907922e+00 3.084711e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
Zn Zn Zn 1.392961e+00 2.367650e+00 1.525521e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Zn Se 1.691181e+00 2.028827e+00 1.836907e+00 2.949563e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Zn Hg 4.951616e-01 2.239186e+00 1.761363e+00 5.451040e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Zn S 2.208390e+00 2.323783e+00 1.589241e+00 2.581160e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Se Cd 6.908179e-01 2.238699e+00 1.812616e+00 5.085067e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
Zn Se Te 1.546239e+00 2.056363e+00 1.907922e+00 3.398914e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
Zn Se Zn 1.392961e+00 2.367650e+00 1.525521e+00 3.581039e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Se Se 1.691181e+00 2.028827e+00 1.836907e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Se Hg 4.951616e-01 2.239186e+00 1.761363e+00 6.006272e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Se S 2.208390e+00 2.323783e+00 1.589241e+00 2.844072e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Hg Cd 6.908179e-01 2.238699e+00 1.812616e+00 2.751535e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
Zn Hg Te 1.546239e+00 2.056363e+00 1.907922e+00 1.839156e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
Zn Hg Zn 1.392961e+00 2.367650e+00 1.525521e+00 1.937704e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Hg Se 1.691181e+00 2.028827e+00 1.836907e+00 1.758578e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Hg Hg 4.951616e-01 2.239186e+00 1.761363e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn Hg S 2.208390e+00 2.323783e+00 1.589241e+00 1.538930e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn S Cd 6.908179e-01 2.238699e+00 1.812616e+00 5.810847e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00
Zn S Te 1.546239e+00 2.056363e+00 1.907922e+00 3.884033e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00
Zn S Zn 1.392961e+00 2.367650e+00 1.525521e+00 4.092153e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn S Se 1.691181e+00 2.028827e+00 1.836907e+00 3.713865e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn S Hg 4.951616e-01 2.239186e+00 1.761363e+00 6.863534e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
Zn S S 2.208390e+00 2.323783e+00 1.589241e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Cd Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Cd Te 1.295053e+00 2.231716e+00 1.809645e+00 3.321142e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Cd Zn 1.691181e+00 2.028827e+00 1.836907e+00 2.906271e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Cd Se 2.400781e+00 2.789002e+00 1.544925e+00 2.439242e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Cd Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.315126e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Cd S 1.307592e+00 2.229392e+00 1.747782e+00 3.305180e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Te Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.180382e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Te Te 1.295053e+00 2.231716e+00 1.809645e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Te Zn 1.691181e+00 2.028827e+00 1.836907e+00 2.844016e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Te Se 2.400781e+00 2.789002e+00 1.544925e+00 2.386992e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Te Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.244113e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Te S 1.307592e+00 2.229392e+00 1.747782e+00 3.234380e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Zn Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.634382e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Zn Te 1.295053e+00 2.231716e+00 1.809645e+00 3.713938e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Zn Zn 1.691181e+00 2.028827e+00 1.836907e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Zn Se 2.400781e+00 2.789002e+00 1.544925e+00 2.727735e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Zn Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.707211e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Zn S 1.307592e+00 2.229392e+00 1.747782e+00 3.696088e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Se Cd 1.352371e+00 2.045165e+00 1.953387e+00 4.330238e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Se Te 1.295053e+00 2.231716e+00 1.809645e+00 4.425026e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Se Zn 1.691181e+00 2.028827e+00 1.836907e+00 3.872260e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Se Se 2.400781e+00 2.789002e+00 1.544925e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Se Hg 1.299758e+00 2.113406e+00 1.831821e+00 4.417011e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Se S 1.307592e+00 2.229392e+00 1.747782e+00 4.403758e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Hg Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.186153e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Hg Te 1.295053e+00 2.231716e+00 1.809645e+00 3.255898e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Hg Zn 1.691181e+00 2.028827e+00 1.836907e+00 2.849177e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Hg Se 2.400781e+00 2.789002e+00 1.544925e+00 2.391323e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se Hg Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se Hg S 1.307592e+00 2.229392e+00 1.747782e+00 3.240249e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se S Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.195742e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se S Te 1.295053e+00 2.231716e+00 1.809645e+00 3.265696e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se S Zn 1.691181e+00 2.028827e+00 1.836907e+00 2.857751e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se S Se 2.400781e+00 2.789002e+00 1.544925e+00 2.398520e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00
Se S Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.259780e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
Se S S 1.307592e+00 2.229392e+00 1.747782e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg Cd Cd 4.881231e-01 2.432694e+00 1.677987e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg Cd Te 1.204715e+00 2.135591e+00 1.892491e+00 2.068740e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Cd Zn 4.951616e-01 2.239186e+00 1.761363e+00 3.226819e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg Cd Se 1.299758e+00 2.113406e+00 1.831821e+00 1.991668e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Cd Hg 1.272807e+00 2.699097e+00 1.498503e+00 2.012643e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Cd S 1.531211e+00 2.025045e+00 1.833708e+00 1.834976e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Te Cd 4.881231e-01 2.432694e+00 1.677987e+00 5.105765e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg Te Te 1.204715e+00 2.135591e+00 1.892491e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Te Zn 4.951616e-01 2.239186e+00 1.761363e+00 5.069347e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg Te Se 1.299758e+00 2.113406e+00 1.831821e+00 3.128919e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Te Hg 1.272807e+00 2.699097e+00 1.498503e+00 3.161872e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Te S 1.531211e+00 2.025045e+00 1.833708e+00 2.882756e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Zn Cd 4.881231e-01 2.432694e+00 1.677987e+00 3.273348e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg Zn Te 1.204715e+00 2.135591e+00 1.892491e+00 2.083602e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Zn Zn 4.951616e-01 2.239186e+00 1.761363e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg Zn Se 1.299758e+00 2.113406e+00 1.831821e+00 2.005976e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Zn Hg 1.272807e+00 2.699097e+00 1.498503e+00 2.027102e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Zn S 1.531211e+00 2.025045e+00 1.833708e+00 1.848159e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Se Cd 4.881231e-01 2.432694e+00 1.677987e+00 5.303345e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg Se Te 1.204715e+00 2.135591e+00 1.892491e+00 3.375766e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Se Zn 4.951616e-01 2.239186e+00 1.761363e+00 5.265518e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg Se Se 1.299758e+00 2.113406e+00 1.831821e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Se Hg 1.272807e+00 2.699097e+00 1.498503e+00 3.284228e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Se S 1.531211e+00 2.025045e+00 1.833708e+00 2.994311e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Hg Cd 4.881231e-01 2.432694e+00 1.677987e+00 5.248074e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg Hg Te 1.204715e+00 2.135591e+00 1.892491e+00 3.340584e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Hg Zn 4.951616e-01 2.239186e+00 1.761363e+00 5.210641e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg Hg Se 1.299758e+00 2.113406e+00 1.831821e+00 3.216129e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Hg Hg 1.272807e+00 2.699097e+00 1.498503e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg Hg S 1.531211e+00 2.025045e+00 1.833708e+00 2.963105e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg S Cd 4.881231e-01 2.432694e+00 1.677987e+00 5.756205e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg S Te 1.204715e+00 2.135591e+00 1.892491e+00 3.664028e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg S Zn 4.951616e-01 2.239186e+00 1.761363e+00 5.715148e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00
Hg S Se 1.299758e+00 2.113406e+00 1.831821e+00 3.527522e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg S Hg 1.272807e+00 2.699097e+00 1.498503e+00 3.564673e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00
Hg S S 1.531211e+00 2.025045e+00 1.833708e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Cd Cd 1.300376e+00 1.804151e+00 2.124568e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Cd Te 1.450015e+00 2.297301e+00 1.726905e+00 3.077737e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Cd Zn 2.208390e+00 2.323783e+00 1.589241e+00 2.493905e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Cd Se 1.307592e+00 2.229392e+00 1.747782e+00 3.241019e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Cd Hg 1.531211e+00 2.025045e+00 1.833708e+00 2.995023e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Cd S 2.434871e+00 2.423171e+00 1.711097e+00 2.375088e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Te Cd 1.300376e+00 1.804151e+00 2.124568e+00 3.431904e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Te Te 1.450015e+00 2.297301e+00 1.726905e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Te Zn 2.208390e+00 2.323783e+00 1.589241e+00 2.633490e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Te Se 1.307592e+00 2.229392e+00 1.747782e+00 3.422421e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Te Hg 1.531211e+00 2.025045e+00 1.833708e+00 3.162656e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Te S 2.434871e+00 2.423171e+00 1.711097e+00 2.508023e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Zn Cd 1.300376e+00 1.804151e+00 2.124568e+00 4.235326e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Zn Te 1.450015e+00 2.297301e+00 1.726905e+00 4.010837e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Zn Zn 2.208390e+00 2.323783e+00 1.589241e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Zn Se 1.307592e+00 2.229392e+00 1.747782e+00 4.223622e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Zn Hg 1.531211e+00 2.025045e+00 1.833708e+00 3.903046e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Zn S 2.434871e+00 2.423171e+00 1.711097e+00 3.095161e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Se Cd 1.300376e+00 1.804151e+00 2.124568e+00 3.259006e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Se Te 1.450015e+00 2.297301e+00 1.726905e+00 3.086266e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Se Zn 2.208390e+00 2.323783e+00 1.589241e+00 2.500815e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Se Se 1.307592e+00 2.229392e+00 1.747782e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Se Hg 1.531211e+00 2.025045e+00 1.833708e+00 3.003322e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Se S 2.434871e+00 2.423171e+00 1.711097e+00 2.381670e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Hg Cd 1.300376e+00 1.804151e+00 2.124568e+00 3.526684e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Hg Te 1.450015e+00 2.297301e+00 1.726905e+00 3.339756e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Hg Zn 2.208390e+00 2.323783e+00 1.589241e+00 2.706220e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Hg Se 1.307592e+00 2.229392e+00 1.747782e+00 3.516939e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
S Hg Hg 1.531211e+00 2.025045e+00 1.833708e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
S Hg S 2.434871e+00 2.423171e+00 1.711097e+00 2.577288e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00
S S Cd 1.300376e+00 1.804151e+00 2.124568e+00 4.447203e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00
S S Te 1.450015e+00 2.297301e+00 1.726905e+00 4.211484e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00
S S Zn 2.208390e+00 2.323783e+00 1.589241e+00 3.412585e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00
S S Se 1.307592e+00 2.229392e+00 1.747782e+00 4.434914e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00
S S Hg 1.531211e+00 2.025045e+00 1.833708e+00 4.098300e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00
S S S 2.434871e+00 2.423171e+00 1.711097e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00

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examples/threebody/InP.vashishta
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# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Branicio, Rino, Gan and Tsuzuki, J. Phys Condensed Matter 21 (2009) 095002
#
# Vashishta potential file for InP, Branicio, Rino, Gan and Tsuzuki,
# J. Phys Condensed Matter 21 (2009) 095002
#
# These entries are in LAMMPS "metal" units:
# H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
# lambda1, lambda4, rc, r0, gamma = Angstroms;
# D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
# other quantities are unitless
# element1 element2 element3
# H eta Zi Zj lambda1 D lambda4
# W rc B gamma r0 C cos(theta)
In In In 273.584 7 -1.21 -1.21 4.5 0.0 2.75
0.0 6.0 0.0 0.0 0.0 0.0 0.0
P P P 1813.06 7 1.21 1.21 4.5 52.7067 2.75
0.0 6.0 0.0 0.0 0.0 0.0 -0.333333333333
In P P 4847.09 9 1.21 -1.21 4.5 26.3533 2.75
270.105 6.0 4.34967 1.0 3.55 7.0 -0.333333333333
P In In 4847.09 9 1.21 -1.21 4.5 26.3533 2.75
270.105 6.0 4.34967 1.0 3.55 7.0 -0.333333333333
In In P 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
In P In 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
P In P 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
P P In 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0

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examples/threebody/InP.vashishta Symbolic link
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../../potentials/InP.vashishta

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examples/threebody/Si.tersoff.mod Symbolic link
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../../potentials/Si.tersoff.mod

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examples/threebody/Si.tersoff.modc Symbolic link
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../../potentials/Si.tersoff.modc

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examples/threebody/in.threebody
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@ -134,7 +134,7 @@ run 100
clear
read_restart restart.equil
newton on on
pair_style tersoff/mod/c
pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si

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examples/threebody/log.27Nov18.threebody.g++.1 Normal file
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple regression tests for threebody potentials
# NOTE: These are not intended to represent real materials
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# cubic diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 8 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
create_atoms 1 region myreg basis 1 1 basis 2 2 basis 3 3 basis 4 4 basis 5 5 basis 6 6 basis 7 7 basis 8 8
Created 512 atoms
Time spent = 0.000483751 secs
mass * 28.06
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# Equilibrate using Stillinger-Weber model for silicon
pair_style sw
pair_coeff * * Si.sw Si Si Si Si Si Si Si Si
Reading potential file Si.sw with DATE: 2007-06-11
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.77118
ghost atom cutoff = 4.77118
binsize = 2.38559, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair sw, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.982 | 2.982 | 2.982 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1800 -2220.3392 0 -2101.4457 12358.626
10 993.48824 -2166.8749 0 -2101.3265 14121.853
20 587.90768 -2139.6876 0 -2101.3093 11864.886
30 1030.8616 -2167.8446 0 -2101.3947 6649.2566
40 724.62874 -2145.9637 0 -2101.3436 5859.6447
50 490.9053 -2129.5491 0 -2101.3077 6326.5434
60 960.24533 -2159.427 0 -2101.3794 5733.9889
70 906.76518 -2154.3675 0 -2101.3496 8380.4834
80 800.7253 -2146.0714 0 -2101.3113 11515.737
90 1249.2719 -2173.9445 0 -2101.3818 11593.728
100 1080.3797 -2160.6174 0 -2101.3445 12414.602
Loop time of 0.129171 on 1 procs for 100 steps with 512 atoms
Performance: 66.888 ns/day, 0.359 hours/ns, 774.165 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12468 | 0.12468 | 0.12468 | 0.0 | 96.52
Neigh | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 1.33
Comm | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.69
Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.09
Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 1.11
Other | | 0.0003417 | | | 0.26
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14044 ave 14044 max 14044 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14044
Ave neighs/atom = 27.4297
Neighbor list builds = 2
Dangerous builds = 0
write_restart restart.equil
# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
pair style sw stores no restart info
512 atoms
pair_style sw
pair_coeff * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
Reading potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
fix style: nvt, fix ID: 1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
All restart file global fix info was re-assigned
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.632
ghost atom cutoff = 5.632
binsize = 2.816, bins = 8 8 8
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair sw, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.758 | 2.758 | 2.758 Mbytes
Step Temp E_pair E_mol TotEng Press
100 1080.3797 -621.93681 0 -562.66385 464005.01
110 1512.4547 -648.51133 0 -562.74194 463733.24
120 1959.7565 -675.18668 0 -562.8255 486580.33
130 1138.5498 -618.80419 0 -562.6427 515406.41
140 1827.3403 -662.43867 0 -562.78985 485719
150 1822.9803 -659.56725 0 -562.76627 465652.59
160 1128.3444 -611.92808 0 -562.65512 469836.33
170 1699.6402 -647.82381 0 -562.75353 467977.54
180 1840.047 -654.5552 0 -562.77005 488397.41
190 1312.0974 -617.70228 0 -562.6629 510856.48
200 1809.8409 -648.6173 0 -562.75377 490822.97
Loop time of 0.399255 on 1 procs for 100 steps with 512 atoms
Performance: 21.640 ns/day, 1.109 hours/ns, 250.467 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.38979 | 0.38979 | 0.38979 | 0.0 | 97.63
Neigh | 0.0061283 | 0.0061283 | 0.0061283 | 0.0 | 1.53
Comm | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.34
Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.04
Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.37
Other | | 0.0003231 | | | 0.08
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1386 ave 1386 max 1386 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 17388 ave 17388 max 17388 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 17388
Ave neighs/atom = 33.9609
Neighbor list builds = 5
Dangerous builds = 0
# Test Vashishta model for In/P
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
pair style sw stores no restart info
512 atoms
pair_style vashishta
pair_coeff * * InP.vashishta In In In In P P P P
Reading potential file InP.vashishta with DATE: 2015-10-14
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
fix style: nvt, fix ID: 1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
All restart file global fix info was re-assigned
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7
ghost atom cutoff = 7
binsize = 3.5, bins = 7 7 7
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair vashishta, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.783 | 2.783 | 2.783 Mbytes
Step Temp E_pair E_mol TotEng Press
100 1080.3797 -1491.8652 0 -1432.5922 358930.65
110 1299.3069 -1504.494 0 -1432.6803 347566.41
120 1396.3035 -1508.3817 0 -1432.672 336798.42
130 1055.9254 -1483.8342 0 -1432.5849 341035.18
140 1543.9033 -1513.8559 0 -1432.6931 314268.54
150 1242.5383 -1491.417 0 -1432.6036 311068.53
160 1240.1733 -1489.2495 0 -1432.6033 295776.98
170 1559.5037 -1507.824 0 -1432.6417 266170.25
180 1379.0358 -1493.4092 0 -1432.5869 251410.63
190 1465.8073 -1496.8564 0 -1432.6105 226461.31
200 1456.6383 -1493.8133 0 -1432.5852 208188.34
Loop time of 0.198058 on 1 procs for 100 steps with 512 atoms
Performance: 43.624 ns/day, 0.550 hours/ns, 504.903 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.18746 | 0.18746 | 0.18746 | 0.0 | 94.65
Neigh | 0.00688 | 0.00688 | 0.00688 | 0.0 | 3.47
Comm | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.87
Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.07
Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.76
Other | | 0.0003531 | | | 0.18
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1810 ave 1810 max 1810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 36480 ave 36480 max 36480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 36480
Ave neighs/atom = 71.25
Neighbor list builds = 4
Dangerous builds = 0
# Test Tersoff model for B/N/C
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
pair style sw stores no restart info
512 atoms
variable fac equal 0.6
change_box all x scale ${fac} y scale ${fac} z scale ${fac} remap
change_box all x scale 0.6 y scale ${fac} z scale ${fac} remap
change_box all x scale 0.6 y scale 0.6 z scale ${fac} remap
change_box all x scale 0.6 y scale 0.6 z scale 0.6 remap
orthogonal box = (4.3448 0 0) to (17.3792 21.724 21.724)
orthogonal box = (4.3448 4.3448 0) to (17.3792 17.3792 21.724)
orthogonal box = (4.3448 4.3448 4.3448) to (17.3792 17.3792 17.3792)
pair_style tersoff
pair_coeff * * BNC.tersoff N N N C B B C B
Reading potential file BNC.tersoff with DATE: 2013-03-21
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
fix style: nvt, fix ID: 1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
All restart file global fix info was re-assigned
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.1
ghost atom cutoff = 3.1
binsize = 1.55, bins = 9 9 9
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair tersoff, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.74 | 2.74 | 2.74 Mbytes
Step Temp E_pair E_mol TotEng Press
100 1080.3797 -3249.8451 0 -3190.5722 1925371.8
110 1878.2843 -3300.7205 0 -3191.0964 1893058.6
120 1153.8494 -3250.2114 0 -3190.5436 1932141.4
130 1363.8664 -3261.6889 0 -3190.6116 1902268.1
140 1565.5505 -3273.0405 0 -3190.6982 1878817
150 1416.9458 -3261.1805 0 -3190.865 1916554.4
160 1288.6997 -3249.8279 0 -3190.4141 1933227.4
170 1768.3043 -3279.2164 0 -3190.4535 1898123.4
180 1375.1942 -3251.0929 0 -3190.3781 1896205.1
190 1527.0671 -3258.7679 0 -3190.4344 1900673.6
200 1586.8691 -3260.4713 0 -3190.434 1912454.8
Loop time of 0.210082 on 1 procs for 100 steps with 512 atoms
Performance: 41.127 ns/day, 0.584 hours/ns, 476.006 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.20628 | 0.20628 | 0.20628 | 0.0 | 98.19
Neigh | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.47
Comm | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.41
Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.06
Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.70
Other | | 0.0003612 | | | 0.17
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1027 ave 1027 max 1027 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14602 ave 14602 max 14602 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14602
Ave neighs/atom = 28.5195
Neighbor list builds = 1
Dangerous builds = 0
# Test Tersoff/Mod model for Si
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
pair style sw stores no restart info
512 atoms
pair_style tersoff/mod
pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si
Reading potential file Si.tersoff.mod with DATE: 2013-07-26
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
fix style: nvt, fix ID: 1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
All restart file global fix info was re-assigned
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair tersoff/mod, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.744 | 2.744 | 2.744 Mbytes
Step Temp E_pair E_mol TotEng Press
100 1080.3797 -2307.5808 0 -2248.3078 18624.75
110 851.21757 -2290.7529 0 -2248.2817 21041.97
120 1074.6349 -2303.6437 0 -2248.321 15244.809
130 1006.5662 -2296.9866 0 -2248.3057 15954.09
140 855.64354 -2285.1581 0 -2248.2781 19346.662
150 1111.1546 -2300.024 0 -2248.314 14698.998
160 1114.7933 -2297.8629 0 -2248.3098 14414.14
170 853.9568 -2278.6047 0 -2248.2716 20120.632
180 1031.0925 -2288.3481 0 -2248.2949 18332.008
190 1230.3458 -2298.9946 0 -2248.3111 15520.302
200 1053.8799 -2284.8931 0 -2248.2816 20033.536
Loop time of 0.158428 on 1 procs for 100 steps with 512 atoms
Performance: 54.536 ns/day, 0.440 hours/ns, 631.200 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.15318 | 0.15318 | 0.15318 | 0.0 | 96.69
Neigh | 0.0022631 | 0.0022631 | 0.0022631 | 0.0 | 1.43
Comm | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.59
Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.12
Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.95
Other | | 0.0003462 | | | 0.22
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1001 ave 1001 max 1001 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 8872 ave 8872 max 8872 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 8872
Ave neighs/atom = 17.3281
Neighbor list builds = 3
Dangerous builds = 0
# Test Tersoff/Mod/C model for Si
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
pair style sw stores no restart info
512 atoms
newton on on
pair_style tersoff/mod/c
pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si
Reading potential file Si.tersoff.modc with DATE: 2016-11-09
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
fix style: nvt, fix ID: 1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
All restart file global fix info was re-assigned
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.20569
ghost atom cutoff = 4.20569
binsize = 2.10285, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair tersoff/mod/c, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.739 | 2.739 | 2.739 Mbytes
Step Temp E_pair E_mol TotEng Press
100 1080.3797 -2307.5509 0 -2248.2779 21368.36
110 846.70637 -2290.4239 0 -2248.2488 22856.37
120 1083.0906 -2304.1686 0 -2248.2895 17530.457
130 1008.7015 -2297.0835 0 -2248.2781 17698.498
140 811.71413 -2282.2528 0 -2248.2417 19986.737
150 1094.4969 -2298.9718 0 -2248.2836 15822.967
160 1100.1109 -2296.9461 0 -2248.2804 15213.75
170 801.20165 -2275.2175 0 -2248.2372 20153.957
180 994.63485 -2286.1145 0 -2248.2621 19167.021
190 1215.6425 -2298.2082 0 -2248.284 15895.654
200 992.20385 -2281.0372 0 -2248.2425 19643.792
Loop time of 0.282035 on 1 procs for 100 steps with 512 atoms
Performance: 30.634 ns/day, 0.783 hours/ns, 354.565 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.27701 | 0.27701 | 0.27701 | 0.0 | 98.22
Neigh | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 0.78
Comm | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.32
Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.05
Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.52
Other | | 0.0003295 | | | 0.12
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 972 ave 972 max 972 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 8390 ave 8390 max 8390 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 8390
Ave neighs/atom = 16.3867
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:01

524
examples/threebody/log.27Nov18.threebody.g++.4 Normal file
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Simple regression tests for threebody potentials
# NOTE: These are not intended to represent real materials
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# cubic diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 8 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 2 by 2 MPI processor grid
create_atoms 1 region myreg basis 1 1 basis 2 2 basis 3 3 basis 4 4 basis 5 5 basis 6 6 basis 7 7 basis 8 8
Created 512 atoms
Time spent = 0.000348091 secs
mass * 28.06
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# Equilibrate using Stillinger-Weber model for silicon
pair_style sw
pair_coeff * * Si.sw Si Si Si Si Si Si Si Si
Reading potential file Si.sw with DATE: 2007-06-11
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.77118
ghost atom cutoff = 4.77118
binsize = 2.38559, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair sw, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.957 | 2.957 | 2.957 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1800 -2220.3392 0 -2101.4457 12358.626
10 979.93888 -2165.9769 0 -2101.3242 14172.134
20 579.6159 -2139.1412 0 -2101.3085 11866.038
30 1027.5223 -2167.6187 0 -2101.3942 6885.6751
40 711.03138 -2145.0665 0 -2101.3405 6357.0866
50 497.18304 -2129.9748 0 -2101.3052 7137.6093
60 1008.411 -2162.5834 0 -2101.3804 6745.1775
70 947.58674 -2156.9872 0 -2101.3508 9678.1622
80 798.43683 -2145.8382 0 -2101.3074 12728.694
90 1259.2065 -2174.5324 0 -2101.3799 12033.395
100 1100.5203 -2161.8599 0 -2101.3468 12356.137
Loop time of 0.0414283 on 4 procs for 100 steps with 512 atoms
Performance: 208.553 ns/day, 0.115 hours/ns, 2413.811 timesteps/s
95.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.030011 | 0.032047 | 0.034036 | 0.8 | 77.36
Neigh | 0.00043392 | 0.00045151 | 0.0004642 | 0.0 | 1.09
Comm | 0.0050831 | 0.0067263 | 0.0091536 | 1.8 | 16.24
Output | 0.00018191 | 0.00018775 | 0.00020432 | 0.0 | 0.45
Modify | 0.00068116 | 0.0010136 | 0.001817 | 1.5 | 2.45
Other | | 0.001002 | | | 2.42
Nlocal: 128 ave 132 max 126 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 525 ave 527 max 521 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 3507 ave 3596 max 3470 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 14028
Ave neighs/atom = 27.3984
Neighbor list builds = 2
Dangerous builds = 0
write_restart restart.equil
# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 2 by 2 MPI processor grid
pair style sw stores no restart info
512 atoms
pair_style sw
pair_coeff * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
Reading potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
fix style: nvt, fix ID: 1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
All restart file global fix info was re-assigned
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.632
ghost atom cutoff = 5.632
binsize = 2.816, bins = 8 8 8
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair sw, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.717 | 2.718 | 2.718 Mbytes
Step Temp E_pair E_mol TotEng Press
100 1100.5203 -621.61663 0 -561.10352 462716.2
110 1478.2708 -644.61282 0 -561.16927 464567.29
120 1989.4577 -675.5312 0 -561.25985 486476.63
130 1185.4652 -620.23829 0 -561.09359 514103.86
140 1726.9774 -654.21952 0 -561.20676 488915.22
150 1863.2061 -660.66167 0 -561.21416 466985.15
160 1119.0313 -609.68409 0 -561.08624 471511.61
170 1708.2653 -646.79823 0 -561.18829 468697.42
180 1891.8451 -656.32585 0 -561.2042 489912.65
190 1345.7703 -618.29258 0 -561.09909 512364.68
200 1865.9507 -650.72167 0 -561.19281 491531.23
Loop time of 0.117532 on 4 procs for 100 steps with 512 atoms
Performance: 73.512 ns/day, 0.326 hours/ns, 850.834 timesteps/s
97.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.096347 | 0.10005 | 0.10244 | 0.8 | 85.13
Neigh | 0.000947 | 0.0010053 | 0.0011535 | 0.3 | 0.86
Comm | 0.0098422 | 0.012949 | 0.016335 | 2.2 | 11.02
Output | 0.00017452 | 0.00022596 | 0.00037885 | 0.0 | 0.19
Modify | 0.00078702 | 0.0013881 | 0.0021975 | 1.6 | 1.18
Other | | 0.001909 | | | 1.62
Nlocal: 128 ave 133 max 125 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 754.5 ave 759 max 748 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 4353 ave 4512 max 4252 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Total # of neighbors = 17412
Ave neighs/atom = 34.0078
Neighbor list builds = 3
Dangerous builds = 0
# Test Vashishta model for In/P
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 2 by 2 MPI processor grid
pair style sw stores no restart info
512 atoms
pair_style vashishta
pair_coeff * * InP.vashishta In In In In P P P P
Reading potential file InP.vashishta with DATE: 2015-10-14
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
fix style: nvt, fix ID: 1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
All restart file global fix info was re-assigned
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7
ghost atom cutoff = 7
binsize = 3.5, bins = 7 7 7
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair vashishta, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.739 | 2.739 | 2.739 Mbytes
Step Temp E_pair E_mol TotEng Press
100 1100.5203 -1495.2135 0 -1434.7004 357102.51
110 1238.7371 -1502.5372 0 -1434.7528 348870.19
120 1409.575 -1511.3137 0 -1434.7612 336831.6
130 1081.541 -1487.5554 0 -1434.6881 339244.71
140 1484.7455 -1512.0076 0 -1434.7646 313026.51
150 1263.0321 -1494.834 0 -1434.7018 306496.02
160 1253.4363 -1492.1804 0 -1434.7025 290683.01
170 1536.7348 -1508.3735 0 -1434.7312 261755.69
180 1342.0478 -1493.0615 0 -1434.6754 248519.54
190 1457.921 -1498.4355 0 -1434.6991 223607.39
200 1499.5384 -1498.7005 0 -1434.6898 204647.17
Loop time of 0.060006 on 4 procs for 100 steps with 512 atoms
Performance: 143.986 ns/day, 0.167 hours/ns, 1666.501 timesteps/s
95.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.043862 | 0.047754 | 0.04964 | 1.0 | 79.58
Neigh | 0.0018079 | 0.0018883 | 0.0019724 | 0.1 | 3.15
Comm | 0.0067413 | 0.0083464 | 0.011978 | 2.3 | 13.91
Output | 0.00018859 | 0.00029892 | 0.00062919 | 0.0 | 0.50
Modify | 0.00088429 | 0.0011829 | 0.0014911 | 0.8 | 1.97
Other | | 0.0005357 | | | 0.89
Nlocal: 128 ave 129 max 127 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 992.75 ave 1001 max 987 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 9116 ave 9213 max 9051 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 36464
Ave neighs/atom = 71.2188
Neighbor list builds = 4
Dangerous builds = 0
# Test Tersoff model for B/N/C
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 2 by 2 MPI processor grid
pair style sw stores no restart info
512 atoms
variable fac equal 0.6
change_box all x scale ${fac} y scale ${fac} z scale ${fac} remap
change_box all x scale 0.6 y scale ${fac} z scale ${fac} remap
change_box all x scale 0.6 y scale 0.6 z scale ${fac} remap
change_box all x scale 0.6 y scale 0.6 z scale 0.6 remap
orthogonal box = (4.3448 0 0) to (17.3792 21.724 21.724)
orthogonal box = (4.3448 4.3448 0) to (17.3792 17.3792 21.724)
orthogonal box = (4.3448 4.3448 4.3448) to (17.3792 17.3792 17.3792)
pair_style tersoff
pair_coeff * * BNC.tersoff N N N C B B C B
Reading potential file BNC.tersoff with DATE: 2013-03-21
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
fix style: nvt, fix ID: 1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
All restart file global fix info was re-assigned
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.1
ghost atom cutoff = 3.1
binsize = 1.55, bins = 9 9 9
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair tersoff, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.699 | 2.699 | 2.699 Mbytes
Step Temp E_pair E_mol TotEng Press
100 1100.5203 -3252.8699 0 -3192.3567 1930742.5
110 1858.7735 -3301.1227 0 -3192.8403 1901753.1
120 1107.7693 -3248.8236 0 -3192.2522 1953649.4
130 1315.4397 -3260.1471 0 -3192.2616 1898713.9
140 1541.4371 -3273.1832 0 -3192.41 1887352.3
150 1424.7104 -3262.9648 0 -3192.216 1960688.1
160 1291.2932 -3251.5548 0 -3192.0201 1914541.2
170 1719.1133 -3277.7936 0 -3192.33 1893926
180 1312.8066 -3248.6914 0 -3192.1477 1921417.4
190 1481.3472 -3257.1585 0 -3191.8991 1927045.6
200 1615.282 -3263.8377 0 -3192.055 1920616.3
Loop time of 0.0635643 on 4 procs for 100 steps with 512 atoms
Performance: 135.925 ns/day, 0.177 hours/ns, 1573.210 timesteps/s
97.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.051391 | 0.053262 | 0.05459 | 0.6 | 83.79
Neigh | 0.00052404 | 0.00052798 | 0.00053144 | 0.0 | 0.83
Comm | 0.0063059 | 0.0079132 | 0.0095143 | 1.5 | 12.45
Output | 0.00017905 | 0.00029147 | 0.00062609 | 0.0 | 0.46
Modify | 0.00064421 | 0.00096625 | 0.0012674 | 0.0 | 1.52
Other | | 0.0006039 | | | 0.95
Nlocal: 128 ave 131 max 125 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 526.75 ave 532 max 523 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 3646.5 ave 3722 max 3567 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Total # of neighbors = 14586
Ave neighs/atom = 28.4883
Neighbor list builds = 2
Dangerous builds = 0
# Test Tersoff/Mod model for Si
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 2 by 2 MPI processor grid
pair style sw stores no restart info
512 atoms
pair_style tersoff/mod
pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si
Reading potential file Si.tersoff.mod with DATE: 2013-07-26
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
fix style: nvt, fix ID: 1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
All restart file global fix info was re-assigned
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair tersoff/mod, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.701 | 2.701 | 2.701 Mbytes
Step Temp E_pair E_mol TotEng Press
100 1100.5203 -2308.936 0 -2248.4229 18087.231
110 821.82813 -2288.8477 0 -2248.3856 21245.995
120 1082.3774 -2304.2287 0 -2248.4366 15467.483
130 995.26561 -2296.2957 0 -2248.4145 16341.517
140 826.97009 -2283.3692 0 -2248.3897 19123.5
150 1048.4178 -2296.0496 0 -2248.4172 15060.312
160 1101.7884 -2297.2417 0 -2248.426 15070.879
170 859.48562 -2279.1747 0 -2248.383 21416.479
180 1041.679 -2289.2303 0 -2248.4038 19572.707
190 1278.0514 -2302.2822 0 -2248.4257 16006.173
200 1097.0682 -2287.8121 0 -2248.3929 20906.774
Loop time of 0.046846 on 4 procs for 100 steps with 512 atoms
Performance: 184.434 ns/day, 0.130 hours/ns, 2134.653 timesteps/s
98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.037434 | 0.039142 | 0.041109 | 0.7 | 83.55
Neigh | 0.0005877 | 0.00059921 | 0.00061464 | 0.0 | 1.28
Comm | 0.0036416 | 0.0055436 | 0.0073476 | 1.8 | 11.83
Output | 0.00016212 | 0.00027066 | 0.00059533 | 0.0 | 0.58
Modify | 0.00063038 | 0.00065678 | 0.00067234 | 0.0 | 1.40
Other | | 0.0006335 | | | 1.35
Nlocal: 128 ave 131 max 126 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost: 518 ave 525 max 513 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 2202 ave 2257 max 2175 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Total # of neighbors = 8808
Ave neighs/atom = 17.2031
Neighbor list builds = 3
Dangerous builds = 0
# Test Tersoff/Mod/C model for Si
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 2 by 2 MPI processor grid
pair style sw stores no restart info
512 atoms
newton on on
pair_style tersoff/mod/c
pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si
Reading potential file Si.tersoff.modc with DATE: 2016-11-09
thermo 10
fix 1 all nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
Resetting global fix info from restart file:
fix style: nvt, fix ID: 1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
All restart file global fix info was re-assigned
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.20569
ghost atom cutoff = 4.20569
binsize = 2.10285, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair tersoff/mod/c, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.701 | 2.701 | 2.701 Mbytes
Step Temp E_pair E_mol TotEng Press
100 1100.5203 -2308.5955 0 -2248.0824 20775.991
110 813.33618 -2287.9469 0 -2248.04 22564.16
120 1100.0902 -2305.051 0 -2248.092 17540.971
130 1022.9471 -2297.7384 0 -2248.0801 17985.336
140 761.99242 -2278.7251 0 -2248.0345 20462.975
150 1053.3973 -2296.1039 0 -2248.081 16130.559
160 1089.2622 -2296.1059 0 -2248.0833 15434.234
170 776.25788 -2273.4496 0 -2248.0321 20642.702
180 1016.1885 -2287.4305 0 -2248.0641 19276.936
190 1266.3943 -2301.3675 0 -2248.0865 16199.281
200 1012.4185 -2282.134 0 -2248.0423 20795.113
Loop time of 0.0840016 on 4 procs for 100 steps with 512 atoms
Performance: 102.855 ns/day, 0.233 hours/ns, 1190.454 timesteps/s
97.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.068133 | 0.071658 | 0.075315 | 1.0 | 85.31
Neigh | 0.00057864 | 0.00058872 | 0.00060058 | 0.0 | 0.70
Comm | 0.0049844 | 0.008617 | 0.012086 | 2.8 | 10.26
Output | 0.0001626 | 0.00027418 | 0.00060463 | 0.0 | 0.33
Modify | 0.00070477 | 0.0011689 | 0.0022428 | 1.8 | 1.39
Other | | 0.001694 | | | 2.02
Nlocal: 128 ave 129 max 127 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 489.75 ave 501 max 481 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 2094.5 ave 2121 max 2060 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 8378
Ave neighs/atom = 16.3633
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:00

38
examples/vashishta/InP.vashishta
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@ -1,38 +0,0 @@
# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Branicio, Rino, Gan and Tsuzuki, J. Phys Condensed Matter 21 (2009) 095002
#
# Vashishta potential file for InP, Branicio, Rino, Gan and Tsuzuki,
# J. Phys Condensed Matter 21 (2009) 095002
#
# These entries are in LAMMPS "metal" units:
# H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
# lambda1, lambda4, rc, r0, gamma = Angstroms;
# D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
# other quantities are unitless
# element1 element2 element3
# H eta Zi Zj lambda1 D lambda4
# W rc B gamma r0 C cos(theta)
In In In 273.584 7 -1.21 -1.21 4.5 0.0 2.75
0.0 6.0 0.0 0.0 0.0 0.0 0.0
P P P 1813.06 7 1.21 1.21 4.5 52.7067 2.75
0.0 6.0 0.0 0.0 0.0 0.0 -0.333333333333
In P P 4847.09 9 1.21 -1.21 4.5 26.3533 2.75
270.105 6.0 4.34967 1.0 3.55 7.0 -0.333333333333
P In In 4847.09 9 1.21 -1.21 4.5 26.3533 2.75
270.105 6.0 4.34967 1.0 3.55 7.0 -0.333333333333
In In P 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
In P In 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
P In P 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
P P In 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0

1
examples/vashishta/InP.vashishta Symbolic link
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@ -0,0 +1 @@
../../potentials/InP.vashishta

41
examples/vashishta/SiO.1990.vashishta
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@ -1,41 +0,0 @@
# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo, Phys. Rev. B 41, 12197 (1990).
#
# Vashishta potential file for SiO2, P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo,
# Phys. Rev. B 41, 12197 (1990).
#
# These parameters, some inferred indirectly, give a good
# match to the energy-volume curve for alpha-quartz in Fig. 2 of the paper.
#
# These entries are in LAMMPS "metal" units:
# H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
# lambda1, lambda4, rc, r0, gamma = Angstroms;
# D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
# other quantities are unitless
#
# element1 element2 element3
# H eta Zi Zj lambda1 D lambda4
# W rc B gamma r0 C cos(theta)
Si Si Si 0.82023 11 1.6 1.6 999 0.0 4.43
0.0 10.0 0.0 0.0 0.0 0.0 0.0
O O O 743.848 7 -0.8 -0.8 999 22.1179 4.43
0.0 10.0 0.0 0.0 0.0 0.0 0.0
O Si Si 163.859 9 -0.8 1.6 999 44.2357 4.43
0.0 10.0 20.146 1.0 2.60 0.0 -0.77714596
Si O O 163.859 9 1.6 -0.8 999 44.2357 4.43
0.0 10.0 5.0365 1.0 2.60 0.0 -0.333333333333
Si O Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
Si Si O 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
O Si O 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
O O Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0

1
examples/vashishta/SiO.1990.vashishta Symbolic link
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@ -0,0 +1 @@
../../potentials/SiO.1990.vashishta

1007
examples/vashishta/log.5Oct16.indiumphosphide.g++.1 → examples/vashishta/log.27Nov18.vashishta.inp.g++.1
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examples/vashishta/log.5Oct16.vashishta.inp.g++.4 → examples/vashishta/log.27Nov18.vashishta.inp.g++.4
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35
examples/vashishta/log.5Oct16.sio2.g++.1 → examples/vashishta/log.27Nov18.vashishta.sio2.g++.1
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@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# test Vashishta potential for quartz
units metal
@ -16,6 +17,7 @@ replicate 4 4 4
triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
1 by 1 by 1 MPI processor grid
576 atoms
Time spent = 0.000259161 secs
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
@ -35,13 +37,18 @@ timestep 0.001
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.3
ghost atom cutoff = 10.3
binsize = 5.15 -> bins = 6 4 5
Memory usage per processor = 2.54081 Mbytes
binsize = 5.15, bins = 6 4 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair vashishta, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.677 | 3.677 | 3.677 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.875 0 -5132.2259 -20502.321
10 895.65237 -5198.402 0 -5131.833 419.34676
@ -54,20 +61,20 @@ Step Temp E_pair E_mol TotEng Press
80 1020.1044 -5207.6763 0 -5131.8574 -13488.675
90 912.75535 -5199.651 0 -5131.8108 2715.5897
100 998.97588 -5206.1008 0 -5131.8523 6024.3651
Loop time of 2.15298 on 1 procs for 100 steps with 576 atoms
Loop time of 1.20228 on 1 procs for 100 steps with 576 atoms
Performance: 4.013 ns/day, 5.981 hours/ns, 46.447 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 7.186 ns/day, 3.340 hours/ns, 83.176 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.0719 | 2.0719 | 2.0719 | 0.0 | 96.23
Neigh | 0.075195 | 0.075195 | 0.075195 | 0.0 | 3.49
Comm | 0.0039992 | 0.0039992 | 0.0039992 | 0.0 | 0.19
Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01
Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.04
Other | | 0.0007288 | | | 0.03
Pair | 1.1142 | 1.1142 | 1.1142 | 0.0 | 92.67
Neigh | 0.081275 | 0.081275 | 0.081275 | 0.0 | 6.76
Comm | 0.0051043 | 0.0051043 | 0.0051043 | 0.0 | 0.42
Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02
Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.07
Other | | 0.0006804 | | | 0.06
Nlocal: 576 ave 576 max 576 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -83,4 +90,4 @@ Ave neighs/atom = 365.399
Neighbor list builds = 10
Dangerous builds = 10
Total wall time: 0:00:02
Total wall time: 0:00:01

33
examples/vashishta/log.5Oct16.vashishta.sio2.g++.4 → examples/vashishta/log.27Nov18.vashishta.sio2.g++.4
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@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# test Vashishta potential for quartz
units metal
@ -16,6 +17,7 @@ replicate 4 4 4
triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
2 by 1 by 2 MPI processor grid
576 atoms
Time spent = 0.000181913 secs
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
@ -35,13 +37,18 @@ timestep 0.001
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.3
ghost atom cutoff = 10.3
binsize = 5.15 -> bins = 6 4 5
Memory usage per processor = 2.50221 Mbytes
binsize = 5.15, bins = 6 4 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair vashishta, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.851 | 2.851 | 2.851 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.875 0 -5132.2259 -20502.321
10 895.65237 -5198.402 0 -5131.833 419.34676
@ -54,20 +61,20 @@ Step Temp E_pair E_mol TotEng Press
80 1020.1044 -5207.6763 0 -5131.8574 -13488.675
90 912.75535 -5199.651 0 -5131.8108 2715.5897
100 998.97588 -5206.1008 0 -5131.8523 6024.3651
Loop time of 0.592926 on 4 procs for 100 steps with 576 atoms
Loop time of 0.33693 on 4 procs for 100 steps with 576 atoms
Performance: 14.572 ns/day, 1.647 hours/ns, 168.655 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 25.643 ns/day, 0.936 hours/ns, 296.798 timesteps/s
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.52105 | 0.52662 | 0.5338 | 0.8 | 88.82
Neigh | 0.017895 | 0.018018 | 0.018194 | 0.1 | 3.04
Comm | 0.039864 | 0.047185 | 0.052807 | 2.6 | 7.96
Output | 0.00022006 | 0.00027043 | 0.00031042 | 0.2 | 0.05
Modify | 0.00026655 | 0.00027591 | 0.00029397 | 0.1 | 0.05
Other | | 0.0005552 | | | 0.09
Pair | 0.28209 | 0.28996 | 0.30024 | 1.3 | 86.06
Neigh | 0.019293 | 0.020102 | 0.021493 | 0.6 | 5.97
Comm | 0.014259 | 0.025857 | 0.034626 | 4.9 | 7.67
Output | 0.00024128 | 0.00035256 | 0.00068545 | 0.0 | 0.10
Modify | 0.00024343 | 0.00025165 | 0.00026345 | 0.0 | 0.07
Other | | 0.0004103 | | | 0.12
Nlocal: 144 ave 146 max 143 min
Histogram: 2 0 0 1 0 0 0 0 0 1

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examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.1 → examples/vashishta/log.27Nov18.vashishta.table.sio2.g++.1
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@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# test Vashishta potential for quartz
units metal
@ -18,6 +19,7 @@ replicate 4 4 4
triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
1 by 1 by 1 MPI processor grid
576 atoms
Time spent = 0.000264406 secs
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
@ -38,13 +40,18 @@ timestep 0.001
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.3
ghost atom cutoff = 10.3
binsize = 5.15 -> bins = 6 4 5
Memory usage per processor = 8.64433 Mbytes
binsize = 5.15, bins = 6 4 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair vashishta/table, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.78 | 9.78 | 9.78 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.8748 0 -5132.2257 -20501.94
10 895.65274 -5198.4018 0 -5131.8328 419.5556
@ -57,20 +64,20 @@ Step Temp E_pair E_mol TotEng Press
80 1020.1046 -5207.6761 0 -5131.8572 -13488.691
90 912.75537 -5199.6508 0 -5131.8106 2715.7189
100 998.97595 -5206.1006 0 -5131.8521 6024.5628
Loop time of 0.57105 on 1 procs for 100 steps with 576 atoms
Loop time of 0.613275 on 1 procs for 100 steps with 576 atoms
Performance: 15.130 ns/day, 1.586 hours/ns, 175.116 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 14.088 ns/day, 1.704 hours/ns, 163.059 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.49037 | 0.49037 | 0.49037 | 0.0 | 85.87
Neigh | 0.075116 | 0.075116 | 0.075116 | 0.0 | 13.15
Comm | 0.0039296 | 0.0039296 | 0.0039296 | 0.0 | 0.69
Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02
Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.16
Other | | 0.0006287 | | | 0.11
Pair | 0.52478 | 0.52478 | 0.52478 | 0.0 | 85.57
Neigh | 0.081344 | 0.081344 | 0.081344 | 0.0 | 13.26
Comm | 0.0052247 | 0.0052247 | 0.0052247 | 0.0 | 0.85
Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.05
Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.14
Other | | 0.0007463 | | | 0.12
Nlocal: 576 ave 576 max 576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

33
examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.4 → examples/vashishta/log.27Nov18.vashishta.table.sio2.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# test Vashishta potential for quartz
units metal
@ -18,6 +19,7 @@ replicate 4 4 4
triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
2 by 1 by 2 MPI processor grid
576 atoms
Time spent = 0.000568867 secs
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
@ -38,13 +40,18 @@ timestep 0.001
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.3
ghost atom cutoff = 10.3
binsize = 5.15 -> bins = 6 4 5
Memory usage per processor = 8.60573 Mbytes
binsize = 5.15, bins = 6 4 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair vashishta/table, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.954 | 8.954 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.8748 0 -5132.2257 -20501.94
10 895.65274 -5198.4018 0 -5131.8328 419.5556
@ -57,20 +64,20 @@ Step Temp E_pair E_mol TotEng Press
80 1020.1046 -5207.6761 0 -5131.8572 -13488.691
90 912.75537 -5199.6508 0 -5131.8106 2715.7189
100 998.97595 -5206.1006 0 -5131.8521 6024.5628
Loop time of 0.16443 on 4 procs for 100 steps with 576 atoms
Loop time of 0.245452 on 4 procs for 100 steps with 576 atoms
Performance: 52.545 ns/day, 0.457 hours/ns, 608.161 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 35.200 ns/day, 0.682 hours/ns, 407.412 timesteps/s
96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12531 | 0.13171 | 0.13599 | 1.1 | 80.10
Neigh | 0.017477 | 0.017983 | 0.018685 | 0.3 | 10.94
Comm | 0.0094879 | 0.01374 | 0.020683 | 3.8 | 8.36
Output | 0.00022864 | 0.00025094 | 0.00027585 | 0.1 | 0.15
Modify | 0.00027609 | 0.00028592 | 0.00029564 | 0.0 | 0.17
Other | | 0.0004643 | | | 0.28
Pair | 0.18883 | 0.19598 | 0.21164 | 2.1 | 79.85
Neigh | 0.01932 | 0.019972 | 0.020683 | 0.4 | 8.14
Comm | 0.011552 | 0.028067 | 0.03599 | 5.9 | 11.43
Output | 0.00027466 | 0.0005008 | 0.00109 | 0.0 | 0.20
Modify | 0.00035977 | 0.00036436 | 0.00037313 | 0.0 | 0.15
Other | | 0.0005662 | | | 0.23
Nlocal: 144 ave 146 max 143 min
Histogram: 2 0 0 1 0 0 0 0 0 1

128
examples/vashishta/log.5Oct16.indiumphosphide.g++.4
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@ -1,128 +0,0 @@
LAMMPS (5 Oct 2016)
# calculate the energy volume curve for InP zincblende
# define volume range and filename
variable ndelta equal 100
variable volatom_min equal 20.0
variable volatom_max equal 29.0
variable evsvolfile string evsvol.dat
# set up cell
units metal
boundary p p p
# setup loop variables for box volume
variable amin equal ${volatom_min}^(1/3)*2
variable amin equal 20^(1/3)*2
variable delta equal (${volatom_max}-${volatom_min})/${ndelta}
variable delta equal (29-${volatom_min})/${ndelta}
variable delta equal (29-20)/${ndelta}
variable delta equal (29-20)/100
variable scale equal (${delta}/v_volatom+1)^(1/3)
variable scale equal (0.09/v_volatom+1)^(1/3)
# set up 8 atom InP zincblende unit cell
lattice diamond ${amin}
lattice diamond 5.42883523318981
Lattice spacing in x,y,z = 5.42884 5.42884 5.42884
region box prism 0 1 0 1 0 1 0 0 0
create_box 2 box
Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0)
1 by 2 by 2 MPI processor grid
create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
Created 8 atoms
mass 1 114.76
mass 2 30.98
# choose potential
pair_style vashishta
pair_coeff * * InP.vashishta In P
Reading potential file InP.vashishta with DATE: 2015-10-14
# setup neighbor style
neighbor 1.0 nsq
neigh_modify once no every 1 delay 0 check yes
# setup output
thermo_style custom step temp pe press vol
thermo_modify norm no
variable volatom equal vol/atoms
variable eatom equal pe/atoms
print "# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile}
print "# Volume [A^3/atom] Energy [eV/atom]" file evsvol.dat
# Volume [A^3/atom] Energy [eV/atom]
# loop over range of volumes
label loop
variable i loop ${ndelta}
variable i loop 100
change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
change_box all x scale 1.00149775560818 y scale ${scale} z scale ${scale} remap
change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale ${scale} remap
change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap
triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
# calculate energy
# no energy minimization needed for zincblende
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7
ghost atom cutoff = 7
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -24.633958 315900.5 160.72
Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.099e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 320 ave 320 max 320 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 140 ave 140 max 140 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 560
Ave neighs/atom = 70
Neighbor list builds = 0
Dangerous builds = 0
print "${volatom} ${eatom}" append ${evsvolfile}
print "${volatom} ${eatom}" append evsvol.dat
20.09 -3.07924477327226
next i
jump SELF loop
ERROR: Label wasn't found in input script (../input.cpp:207)

86
examples/vashishta/log.5Oct16.sio2.g++.4
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@ -1,86 +0,0 @@
LAMMPS (5 Oct 2016)
# test Vashishta potential for quartz
units metal
boundary p p p
atom_style atomic
read_data data.quartz
triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
2 by 1 by 2 MPI processor grid
reading atoms ...
9 atoms
replicate 4 4 4
triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
2 by 1 by 2 MPI processor grid
576 atoms
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
pair_style vashishta
pair_coeff * * SiO.1990.vashishta Si O
Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
#dump_modify 1 element Si O
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.3
ghost atom cutoff = 10.3
binsize = 5.15 -> bins = 6 4 5
Memory usage per processor = 2.50221 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.875 0 -5132.2259 -20502.321
10 895.65237 -5198.402 0 -5131.833 419.34676
20 932.93463 -5201.1569 0 -5131.8169 -21407.961
30 936.09591 -5201.3998 0 -5131.8248 -32531.168
40 930.05159 -5201.0073 0 -5131.8816 -46445.212
50 904.64676 -5199.062 0 -5131.8245 -31402.385
60 1005.5353 -5206.5725 0 -5131.8365 -29790.442
70 941.02343 -5201.7644 0 -5131.8232 -23046.796
80 1020.1044 -5207.6763 0 -5131.8574 -13488.675
90 912.75535 -5199.651 0 -5131.8108 2715.5897
100 998.97588 -5206.1008 0 -5131.8523 6024.3651
Loop time of 0.595389 on 4 procs for 100 steps with 576 atoms
Performance: 14.512 ns/day, 1.654 hours/ns, 167.957 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.51621 | 0.52629 | 0.53686 | 1.1 | 88.39
Neigh | 0.017571 | 0.018024 | 0.018574 | 0.3 | 3.03
Comm | 0.038951 | 0.050033 | 0.06044 | 3.7 | 8.40
Output | 0.00020981 | 0.00022781 | 0.00025916 | 0.1 | 0.04
Modify | 0.00025797 | 0.00027782 | 0.00031734 | 0.1 | 0.05
Other | | 0.0005327 | | | 0.09
Nlocal: 144 ave 146 max 143 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Nghost: 3031 ave 3032 max 3030 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 52617.5 ave 53258 max 52208 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 210470
Ave neighs/atom = 365.399
Neighbor list builds = 10
Dangerous builds = 10
Total wall time: 0:00:00

5276
examples/vashishta/log.5Oct16.vashishta.inp.g++.1
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File diff suppressed because it is too large Load Diff

86
examples/vashishta/log.5Oct16.vashishta.sio2.g++.1
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@ -1,86 +0,0 @@
LAMMPS (5 Oct 2016)
# test Vashishta potential for quartz
units metal
boundary p p p
atom_style atomic
read_data data.quartz
triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
1 by 1 by 1 MPI processor grid
reading atoms ...
9 atoms
replicate 4 4 4
triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
1 by 1 by 1 MPI processor grid
576 atoms
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
pair_style vashishta
pair_coeff * * SiO.1990.vashishta Si O
Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
#dump_modify 1 element Si O
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.3
ghost atom cutoff = 10.3
binsize = 5.15 -> bins = 6 4 5
Memory usage per processor = 2.54081 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.875 0 -5132.2259 -20502.321
10 895.65237 -5198.402 0 -5131.833 419.34676
20 932.93463 -5201.1569 0 -5131.8169 -21407.961
30 936.09591 -5201.3998 0 -5131.8248 -32531.168
40 930.05159 -5201.0073 0 -5131.8816 -46445.212
50 904.64676 -5199.062 0 -5131.8245 -31402.385
60 1005.5353 -5206.5725 0 -5131.8365 -29790.442
70 941.02343 -5201.7644 0 -5131.8232 -23046.796
80 1020.1044 -5207.6763 0 -5131.8574 -13488.675
90 912.75535 -5199.651 0 -5131.8108 2715.5897
100 998.97588 -5206.1008 0 -5131.8523 6024.3651
Loop time of 2.13995 on 1 procs for 100 steps with 576 atoms
Performance: 4.037 ns/day, 5.944 hours/ns, 46.730 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.0601 | 2.0601 | 2.0601 | 0.0 | 96.27
Neigh | 0.074257 | 0.074257 | 0.074257 | 0.0 | 3.47
Comm | 0.0039079 | 0.0039079 | 0.0039079 | 0.0 | 0.18
Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01
Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.04
Other | | 0.0006473 | | | 0.03
Nlocal: 576 ave 576 max 576 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4926 ave 4926 max 4926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 210470 ave 210470 max 210470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 210470
Ave neighs/atom = 365.399
Neighbor list builds = 10
Dangerous builds = 10
Total wall time: 0:00:02

27
examples/voronoi/log.5Oct16.voronoi.2d.g++.1 → examples/voronoi/log.27Nov18.voronoi.2d.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Test volume definitions for 2d and finite systems
variable rcut equal 10.0
@ -29,6 +30,7 @@ Created orthogonal box = (0 0 0) to (4 6.9282 10)
1 by 1 by 1 MPI processor grid
create_atoms 1 region atoms
Created 32 atoms
Time spent = 0.000315905 secs
mass 1 1.0
@ -55,19 +57,24 @@ thermo 1
#
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 20
Memory usage per processor = 2.37519 Mbytes
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/nsq/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.007 | 3.007 | 3.007 Mbytes
c_volvor v_volsys Volume v_err
277.12813 277.12813 27.712813 5.6843419e-14
Loop time of 9.53674e-07 on 1 procs for 0 steps with 32 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
209.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -98,13 +105,13 @@ Dangerous builds = 0
change_box all boundary f f p
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 7.05652 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 7.688 | 7.688 | 7.688 Mbytes
c_volvor v_volsys Volume v_err
277.12813 277.12813 27.712813 3.4106051e-13
Loop time of 9.53674e-07 on 1 procs for 0 steps with 32 atoms
Loop time of 4.76837e-07 on 1 procs for 0 steps with 32 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
209.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -114,7 +121,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 4.768e-07 | | |100.00
Nlocal: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0

31
examples/voronoi/log.5Oct16.voronoi.2d.g++.4 → examples/voronoi/log.27Nov18.voronoi.2d.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Test volume definitions for 2d and finite systems
variable rcut equal 10.0
@ -29,6 +30,7 @@ Created orthogonal box = (0 0 0) to (4 6.9282 10)
2 by 2 by 1 MPI processor grid
create_atoms 1 region atoms
Created 32 atoms
Time spent = 0.000319481 secs
mass 1 1.0
@ -55,19 +57,24 @@ thermo 1
#
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 20
Memory usage per processor = 2.41069 Mbytes
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/nsq/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.042 | 3.042 | 3.042 Mbytes
c_volvor v_volsys Volume v_err
277.12813 277.12813 27.712813 5.1159077e-13
Loop time of 4.05312e-06 on 4 procs for 0 steps with 32 atoms
Loop time of 2.79546e-05 on 4 procs for 0 steps with 32 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
51.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -77,7 +84,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 4.053e-06 | | |100.00
Other | | 2.795e-05 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -98,13 +105,13 @@ Dangerous builds = 0
change_box all boundary f f p
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 7.04625 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 7.678 | 7.678 | 7.678 Mbytes
c_volvor v_volsys Volume v_err
277.12813 277.12813 27.712813 3.4106051e-13
Loop time of 1.90735e-06 on 4 procs for 0 steps with 32 atoms
Loop time of 1.88947e-05 on 4 procs for 0 steps with 32 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
47.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -114,7 +121,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.907e-06 | | |100.00
Other | | 1.889e-05 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 4 0 0 0 0 0 0 0 0 0

31
examples/voronoi/log.5Oct16.voronoi.data.g++.1 → examples/voronoi/log.27Nov18.voronoi.data.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Exercise different output data options
variable len equal 4.0
@ -25,6 +26,7 @@ Created orthogonal box = (0 0 0) to (4 6.9282 10)
1 by 1 by 1 MPI processor grid
create_atoms 1 region atoms
Created 32 atoms
Time spent = 0.000315666 secs
mass 1 1.0
@ -63,19 +65,24 @@ thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6]
thermo 1
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.5
ghost atom cutoff = 3.5
Memory usage per processor = 9.40674 Mbytes
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/nsq/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 10.04 | 10.04 | 10.04 Mbytes
c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
277.12813 277.12813 27.712813 3.9790393e-13 0 186 12 36 0
Loop time of 9.53674e-07 on 1 procs for 0 steps with 32 atoms
Loop time of 7.15256e-07 on 1 procs for 0 steps with 32 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -85,7 +92,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 7.153e-07 | | |100.00
Nlocal: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -128,13 +135,13 @@ thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
thermo 1
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.15503 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 8.787 | 8.787 | 8.787 Mbytes
c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
1215.0706 0 186 12 36 0
Loop time of 1.19209e-06 on 1 procs for 0 steps with 32 atoms
Loop time of 7.15256e-07 on 1 procs for 0 steps with 32 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
139.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -144,7 +151,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.192e-06 | | |100.00
Other | | 7.153e-07 | | |100.00
Nlocal: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0

31
examples/voronoi/log.5Oct16.voronoi.data.g++.4 → examples/voronoi/log.27Nov18.voronoi.data.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Exercise different output data options
variable len equal 4.0
@ -25,6 +26,7 @@ Created orthogonal box = (0 0 0) to (4 6.9282 10)
2 by 2 by 1 MPI processor grid
create_atoms 1 region atoms
Created 32 atoms
Time spent = 0.000311136 secs
mass 1 1.0
@ -63,19 +65,24 @@ thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6]
thermo 1
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.5
ghost atom cutoff = 3.5
Memory usage per processor = 9.29039 Mbytes
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/nsq/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 9.922 | 9.922 | 9.922 Mbytes
c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
277.12813 277.12813 27.712813 3.4106051e-13 0 186 12 36 0
Loop time of 5.00679e-06 on 4 procs for 0 steps with 32 atoms
Loop time of 1.40667e-05 on 4 procs for 0 steps with 32 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
46.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -85,7 +92,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 5.007e-06 | | |100.00
Other | | 1.407e-05 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -128,13 +135,13 @@ thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
thermo 1
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.03996 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes
c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
1215.0706 0 186 12 36 0
Loop time of 1.90735e-06 on 4 procs for 0 steps with 32 atoms
Loop time of 2.71797e-05 on 4 procs for 0 steps with 32 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
57.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -144,7 +151,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.907e-06 | | |100.00
Other | | 2.718e-05 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 4 0 0 0 0 0 0 0 0 0

172
examples/voronoi/log.5Oct16.voronoi.g++.1 → examples/voronoi/log.27Nov18.voronoi.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Test of Kawasaki Dynamics on LJ test system
units metal
@ -19,6 +20,7 @@ Created orthogonal box = (0 0 0) to (10 10 10)
1 by 1 by 1 MPI processor grid
create_atoms 1 box basis 1 2
Created 4000 atoms
Time spent = 0.00091362 secs
mass 1 50
mass 2 50
@ -60,20 +62,25 @@ compute r0 all reduce sum c_v1[1]
thermo_style custom c_r0
variable t1 equal c_r0
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.3
ghost atom cutoff = 5
binsize = 1.15 -> bins = 9 9 9
Memory usage per processor = 8.74398 Mbytes
binsize = 1.15, bins = 9 9 9
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes
c_r0
1000
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
Loop time of 1.43051e-06 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
209.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -83,7 +90,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 1.431e-06 | | |100.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -114,13 +121,13 @@ thermo_style custom c_r0 c_r1
variable t2a equal c_r0
variable t2b equal c_r1
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.74398 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes
c_r0 c_r1
1000 0
Loop time of 0 on 1 procs for 0 steps with 4000 atoms
Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
167.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -130,7 +137,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -162,13 +169,13 @@ compute r0 all reduce sum c_v1[1]
thermo_style custom c_r0
variable t3 equal c_r0
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.74398 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes
c_r0
1000
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
Loop time of 1.43051e-06 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
279.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -178,7 +185,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 1.431e-06 | | |100.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -204,25 +211,25 @@ undump d1
compute v1 type2 voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.53036 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 8.81 | 8.81 | 8.81 Mbytes
c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 12000 0 0 0
0 0 0 12000 0 0 0
Loop time of 0.454686 on 1 procs for 1 steps with 4000 atoms
Loop time of 0.314834 on 1 procs for 1 steps with 4000 atoms
Performance: 0.190 ns/day, 126.302 hours/ns, 2.199 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.274 ns/day, 87.454 hours/ns, 3.176 timesteps/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0058758 | 0.0058758 | 0.0058758 | 0.0 | 1.29
Pair | 0.0057888 | 0.0057888 | 0.0057888 | 0.0 | 1.84
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.04
Output | 0.44856 | 0.44856 | 0.44856 | 0.0 | 98.65
Modify | 1.9073e-06 | 1.9073e-06 | 1.9073e-06 | 0.0 | 0.00
Other | | 6.723e-05 | | | 0.01
Comm | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.07
Output | 0.30878 | 0.30878 | 0.30878 | 0.0 | 98.08
Modify | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.00
Other | | 3.266e-05 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -242,25 +249,25 @@ uncompute v1
compute v1 all voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.53036 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 8.81 | 8.81 | 8.81 Mbytes
c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 48000 0 0 0
0 0 0 48000 0 0 0
Loop time of 0.474271 on 1 procs for 1 steps with 4000 atoms
Loop time of 0.325299 on 1 procs for 1 steps with 4000 atoms
Performance: 0.182 ns/day, 131.742 hours/ns, 2.108 timesteps/s
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.266 ns/day, 90.361 hours/ns, 3.074 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.005832 | 0.005832 | 0.005832 | 0.0 | 1.23
Pair | 0.0057862 | 0.0057862 | 0.0057862 | 0.0 | 1.78
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.04
Output | 0.46822 | 0.46822 | 0.46822 | 0.0 | 98.72
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 5.007e-05 | | | 0.01
Comm | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.07
Output | 0.31925 | 0.31925 | 0.31925 | 0.0 | 98.14
Modify | 7.1526e-07 | 7.1526e-07 | 7.1526e-07 | 0.0 | 0.00
Other | | 3.242e-05 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -283,25 +290,25 @@ displace_atoms all random 0.01 0.01 0.01 31423
compute v1 all voronoi/atom edge_histo 8 edge_threshold 0.1
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.53036 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 8.81 | 8.81 | 8.81 Mbytes
c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 48000 0 0 0
0 0 0 48000 0 0 0
Loop time of 0.465207 on 1 procs for 1 steps with 4000 atoms
Loop time of 0.340279 on 1 procs for 1 steps with 4000 atoms
Performance: 0.186 ns/day, 129.224 hours/ns, 2.150 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.254 ns/day, 94.522 hours/ns, 2.939 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.006129 | 0.006129 | 0.006129 | 0.0 | 1.32
Pair | 0.0062513 | 0.0062513 | 0.0062513 | 0.0 | 1.84
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.04
Output | 0.45886 | 0.45886 | 0.45886 | 0.0 | 98.64
Modify | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.00
Other | | 4.482e-05 | | | 0.01
Comm | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.07
Output | 0.33376 | 0.33376 | 0.33376 | 0.0 | 98.09
Modify | 7.1526e-07 | 7.1526e-07 | 7.1526e-07 | 0.0 | 0.00
Other | | 3.171e-05 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -326,28 +333,29 @@ lattice bcc 1 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 1 1 1
create_atoms 1 box
Created 2000 atoms
Time spent = 0.000280142 secs
compute v1 all voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.53036 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 8.81 | 8.81 | 8.81 Mbytes
c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 12000 0 16000 0
0 0 0 12000 0 16000 0
Loop time of 0.196673 on 1 procs for 1 steps with 2000 atoms
Loop time of 0.140848 on 1 procs for 1 steps with 2000 atoms
Performance: 0.439 ns/day, 54.631 hours/ns, 5.085 timesteps/s
100.2% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.613 ns/day, 39.125 hours/ns, 7.100 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.75
Pair | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 1.01
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04
Output | 0.19509 | 0.19509 | 0.19509 | 0.0 | 99.20
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.907e-05 | | | 0.01
Comm | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.08
Output | 0.13929 | 0.13929 | 0.13929 | 0.0 | 98.89
Modify | 4.7684e-07 | 4.7684e-07 | 4.7684e-07 | 0.0 | 0.00
Other | | 1.884e-05 | | | 0.01
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -372,6 +380,7 @@ lattice fcc 1 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 1 1 1
create_atoms 1 box basis 1 2
Created 4000 atoms
Time spent = 0.00044775 secs
#
# TEST 5: Occupation analysis
@ -397,13 +406,13 @@ variable d5d equal c_v1[257][2]
thermo_style custom c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.53036 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 8.81 | 8.81 | 8.81 Mbytes
c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
4000 4000 1 1 1 1
Loop time of 0 on 1 procs for 0 steps with 4000 atoms
Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
251.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -413,7 +422,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0 | | | 0.00
Other | | 1.192e-06 | | |100.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -464,13 +473,13 @@ set atom 13 x 4.4500000000000001776 y 6.4500000000000001776 z 0.4500000000000000
1 settings made for z
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 7.03036 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.31 | 9.31 | 9.31 Mbytes
c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
4000 4002 0 2 2 2
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
251.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -480,7 +489,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 1.192e-06 | | |100.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -511,13 +520,13 @@ set atom 13 x 3.25 y 0.25 z 0.25
1 settings made for z
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 7.03036 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.31 | 9.31 | 9.31 Mbytes
c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
4000 4000 1 1 1 1
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
314.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -570,20 +579,25 @@ compute r0 all reduce sum c_v1[1]
thermo_style custom c_r0
variable t6 equal c_r0
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.3
ghost atom cutoff = 5
binsize = 1.15 -> bins = 14 9 9
Memory usage per processor = 12.5794 Mbytes
binsize = 1.15, bins = 14 9 9
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes
c_r0
1000
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
251.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -593,7 +607,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.537e-07 | | |100.00
Other | | 1.192e-06 | | |100.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -616,4 +630,4 @@ undump d1
print TEST_DONE
TEST_DONE
Total wall time: 0:00:06
Total wall time: 0:00:04

176
examples/voronoi/log.5Oct16.voronoi.g++.4 → examples/voronoi/log.27Nov18.voronoi.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Test of Kawasaki Dynamics on LJ test system
units metal
@ -19,6 +20,7 @@ Created orthogonal box = (0 0 0) to (10 10 10)
1 by 2 by 2 MPI processor grid
create_atoms 1 box basis 1 2
Created 4000 atoms
Time spent = 0.000644922 secs
mass 1 50
mass 2 50
@ -60,20 +62,25 @@ compute r0 all reduce sum c_v1[1]
thermo_style custom c_r0
variable t1 equal c_r0
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.3
ghost atom cutoff = 5
binsize = 1.15 -> bins = 9 9 9
Memory usage per processor = 8.20003 Mbytes
binsize = 1.15, bins = 9 9 9
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.228 | 9.228 | 9.228 Mbytes
c_r0
1000
Loop time of 1.29938e-05 on 4 procs for 0 steps with 4000 atoms
Loop time of 2.08616e-06 on 4 procs for 0 steps with 4000 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
167.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -83,7 +90,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.299e-05 | | |100.00
Other | | 2.086e-06 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -114,13 +121,13 @@ thermo_style custom c_r0 c_r1
variable t2a equal c_r0
variable t2b equal c_r1
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.20003 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.228 | 9.228 | 9.228 Mbytes
c_r0 c_r1
1000 0
Loop time of 1.66893e-06 on 4 procs for 0 steps with 4000 atoms
Loop time of 4.52995e-06 on 4 procs for 0 steps with 4000 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
132.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -130,7 +137,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.669e-06 | | |100.00
Other | | 4.53e-06 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -162,13 +169,13 @@ compute r0 all reduce sum c_v1[1]
thermo_style custom c_r0
variable t3 equal c_r0
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.20003 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 9.228 | 9.228 | 9.228 Mbytes
c_r0
1000
Loop time of 2.86102e-06 on 4 procs for 0 steps with 4000 atoms
Loop time of 1.84774e-06 on 4 procs for 0 steps with 4000 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
162.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -178,7 +185,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 2.861e-06 | | |100.00
Other | | 1.848e-06 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -204,25 +211,25 @@ undump d1
compute v1 type2 voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.14663 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 7.175 | 7.175 | 7.175 Mbytes
c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 12000 0 0 0
0 0 0 12000 0 0 0
Loop time of 0.277843 on 4 procs for 1 steps with 4000 atoms
Loop time of 0.181586 on 4 procs for 1 steps with 4000 atoms
Performance: 0.311 ns/day, 77.179 hours/ns, 3.599 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.476 ns/day, 50.441 hours/ns, 5.507 timesteps/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0014799 | 0.0015165 | 0.001543 | 0.1 | 0.55
Pair | 0.0015094 | 0.0015393 | 0.0016015 | 0.1 | 0.85
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00051594 | 0.00054592 | 0.00059509 | 0.1 | 0.20
Output | 0.27569 | 0.27571 | 0.27571 | 0.0 | 99.23
Modify | 0 | 4.7684e-07 | 9.5367e-07 | 0.1 | 0.00
Other | | 7.474e-05 | | | 0.03
Comm | 0.00039601 | 0.00046033 | 0.00049233 | 0.0 | 0.25
Output | 0.17947 | 0.1795 | 0.17956 | 0.0 | 98.85
Modify | 4.7684e-07 | 7.1526e-07 | 9.5367e-07 | 0.0 | 0.00
Other | | 9e-05 | | | 0.05
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -242,25 +249,25 @@ uncompute v1
compute v1 all voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.14663 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 7.175 | 7.175 | 7.175 Mbytes
c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 48000 0 0 0
0 0 0 48000 0 0 0
Loop time of 0.275933 on 4 procs for 1 steps with 4000 atoms
Loop time of 0.184754 on 4 procs for 1 steps with 4000 atoms
Performance: 0.313 ns/day, 76.648 hours/ns, 3.624 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.468 ns/day, 51.321 hours/ns, 5.413 timesteps/s
96.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.001452 | 0.0014912 | 0.0015581 | 0.1 | 0.54
Pair | 0.0015123 | 0.0015253 | 0.0015385 | 0.0 | 0.83
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00044107 | 0.00050235 | 0.00053501 | 0.2 | 0.18
Output | 0.27389 | 0.2739 | 0.27391 | 0.0 | 99.26
Modify | 0 | 4.7684e-07 | 9.5367e-07 | 0.1 | 0.00
Other | | 3.755e-05 | | | 0.01
Comm | 0.00038028 | 0.00039649 | 0.00040984 | 0.0 | 0.21
Output | 0.18271 | 0.18273 | 0.1828 | 0.0 | 98.91
Modify | 7.1526e-07 | 8.9407e-07 | 9.5367e-07 | 0.0 | 0.00
Other | | 0.0001001 | | | 0.05
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -283,25 +290,25 @@ displace_atoms all random 0.01 0.01 0.01 31423
compute v1 all voronoi/atom edge_histo 8 edge_threshold 0.1
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.14663 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 7.175 | 7.175 | 7.175 Mbytes
c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 48000 0 0 0
0 0 0 48000 0 0 0
Loop time of 0.274319 on 4 procs for 1 steps with 4000 atoms
Loop time of 0.191424 on 4 procs for 1 steps with 4000 atoms
Performance: 0.315 ns/day, 76.200 hours/ns, 3.645 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.451 ns/day, 53.173 hours/ns, 5.224 timesteps/s
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.001529 | 0.0015675 | 0.0016341 | 0.1 | 0.57
Pair | 0.0016205 | 0.0016853 | 0.0018284 | 0.2 | 0.88
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00042391 | 0.00048423 | 0.00051594 | 0.2 | 0.18
Output | 0.27222 | 0.27223 | 0.27224 | 0.0 | 99.24
Modify | 0 | 4.7684e-07 | 9.5367e-07 | 0.1 | 0.00
Other | | 3.517e-05 | | | 0.01
Comm | 0.00041676 | 0.00055587 | 0.00062323 | 0.0 | 0.29
Output | 0.18905 | 0.18907 | 0.18915 | 0.0 | 98.77
Modify | 1.1921e-06 | 1.2517e-06 | 1.4305e-06 | 0.0 | 0.00
Other | | 0.0001094 | | | 0.06
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -326,28 +333,29 @@ lattice bcc 1 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 1 1 1
create_atoms 1 box
Created 2000 atoms
Time spent = 0.000178576 secs
compute v1 all voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.14663 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 7.175 | 7.175 | 7.175 Mbytes
c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 12000 0 16000 0
0 0 0 12000 0 16000 0
Loop time of 0.119681 on 4 procs for 1 steps with 2000 atoms
Loop time of 0.0871635 on 4 procs for 1 steps with 2000 atoms
Performance: 0.722 ns/day, 33.245 hours/ns, 8.356 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.991 ns/day, 24.212 hours/ns, 11.473 timesteps/s
96.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00036597 | 0.00036877 | 0.00037217 | 0.0 | 0.31
Pair | 0.00038028 | 0.00038761 | 0.00040364 | 0.0 | 0.44
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0002737 | 0.00027668 | 0.00027895 | 0.0 | 0.23
Output | 0.11901 | 0.11902 | 0.11902 | 0.0 | 99.45
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.681e-05 | | | 0.01
Comm | 0.00020146 | 0.00021631 | 0.00022292 | 0.0 | 0.25
Output | 0.086468 | 0.086487 | 0.086541 | 0.0 | 99.22
Modify | 4.7684e-07 | 7.1526e-07 | 9.5367e-07 | 0.0 | 0.00
Other | | 7.224e-05 | | | 0.08
Nlocal: 500 ave 500 max 500 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -372,6 +380,7 @@ lattice fcc 1 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 1 1 1
create_atoms 1 box basis 1 2
Created 4000 atoms
Time spent = 0.000248909 secs
#
# TEST 5: Occupation analysis
@ -397,13 +406,13 @@ variable d5d equal c_v1[257][2]
thermo_style custom c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.14663 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 7.175 | 7.175 | 7.175 Mbytes
c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
4000 4000 1 1 1 1
Loop time of 2.14577e-06 on 4 procs for 0 steps with 4000 atoms
Loop time of 1.84774e-06 on 4 procs for 0 steps with 4000 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
189.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -413,7 +422,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 2.146e-06 | | |100.00
Other | | 1.848e-06 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -464,13 +473,13 @@ set atom 13 x 4.4500000000000001776 y 1.4499999999999999556 z 1.4499999999999999
1 settings made for z
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.64663 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 7.675 | 7.675 | 7.675 Mbytes
c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
4000 4002 0 2 2 2
Loop time of 4.41074e-06 on 4 procs for 0 steps with 4000 atoms
Loop time of 1.72853e-06 on 4 procs for 0 steps with 4000 atoms
5662.3% CPU use with 4 MPI tasks x no OpenMP threads
188.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -480,7 +489,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 4.411e-06 | | |100.00
Other | | 1.729e-06 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -511,13 +520,13 @@ set atom 13 x 3.25 y 0.25 z 0.25
1 settings made for z
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 6.64663 Mbytes
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Per MPI rank memory allocation (min/avg/max) = 7.675 | 7.675 | 7.675 Mbytes
c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
4000 4000 1 1 1 1
Loop time of 2.38419e-06 on 4 procs for 0 steps with 4000 atoms
Loop time of 1.49012e-06 on 4 procs for 0 steps with 4000 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
218.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -527,7 +536,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 2.384e-06 | | |100.00
Other | | 1.49e-06 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -570,20 +579,25 @@ compute r0 all reduce sum c_v1[1]
thermo_style custom c_r0
variable t6 equal c_r0
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.3
ghost atom cutoff = 5
binsize = 1.15 -> bins = 14 9 9
Memory usage per processor = 8.20784 Mbytes
binsize = 1.15, bins = 14 9 9
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.493 | 9.493 | 9.493 Mbytes
c_r0
1000
Loop time of 2.86102e-06 on 4 procs for 0 steps with 4000 atoms
Loop time of 1.96695e-06 on 4 procs for 0 steps with 4000 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
165.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -593,7 +607,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 2.861e-06 | | |100.00
Other | | 1.967e-06 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -616,4 +630,4 @@ undump d1
print TEST_DONE
TEST_DONE
Total wall time: 0:00:03
Total wall time: 0:00:02