ATC version 2.0, date: Aug7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones
35
examples/USER/atc/two_temperature/Ar_ttm.mat
Normal file
35
examples/USER/atc/two_temperature/Ar_ttm.mat
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@ -0,0 +1,35 @@
|
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material Ar real
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heat_capacity constant
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capacity 0.000000063363
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end
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electron_heat_capacity constant
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capacity 0.000000063363
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end
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heat_flux linear
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conductivity 0.0000000030111
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end
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electron_heat_flux linear
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conductivity 0.0000000030111
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end
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electron_phonon_exchange linear
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coefficient 0.00000000001
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end
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end
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material Null real
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heat_capacity constant
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capacity 1.0
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end
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electron_heat_capacity constant
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capacity 1.0
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end
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heat_flux linear
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conductivity 0.0
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end
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electron_heat_flux linear
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conductivity 0.0
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end
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electron_phonon_exchange linear
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coefficient 0.0
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end
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end
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17
examples/USER/atc/two_temperature/Cu_ttm.mat
Normal file
17
examples/USER/atc/two_temperature/Cu_ttm.mat
Normal file
@ -0,0 +1,17 @@
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material Cu metal
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heat_capacity constant
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capacity 0.211977459280654
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end
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heat_flux linear
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conductivity 67.4479848
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end
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electron_heat_flux linear
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conductivity 441.362750535
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end
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electron_heat_capacity constant
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capacity 0.005817388689
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end
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electron_phonon_exchange linear
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coefficient 0.0156575679
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end
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end
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446
examples/USER/atc/two_temperature/bar1d_ttm.screen
Normal file
446
examples/USER/atc/two_temperature/bar1d_ttm.screen
Normal file
@ -0,0 +1,446 @@
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LAMMPS (14 Aug 2013)
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Reading data file ...
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orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215)
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4 by 1 by 1 MPI processor grid
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3456 atoms
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3456 velocities
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Lattice spacing in x,y,z = 5.405 5.405 5.405
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2880 atoms in group internal
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576 atoms in group ghost
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ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
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ATC: peratom PE compute created with ID: 3
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ATC: 2 materials defined from Ar_ttm.mat
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ATC: creating two_temperature extrinsic model
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ATC: 2 materials defined from Ar_ttm.mat
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ATC: created uniform mesh with 60 nodes, 15 unique nodes, and 14 elements
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ATC: created faceset bndy with 2 faces
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ATC: created nodeset lbc with 1 nodes
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ATC: created nodeset rbc with 1 nodes
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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Setting up run ...
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Memory usage per processor = 100.664 Mbytes
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Step Temp E_pair E_mol TotEng Press
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||||
0 16.671491 -6505.7593 0 -6334.0647 -1236.2423
|
||||
10 16.651702 -6505.5537 0 -6334.0628 -1236.063
|
||||
20 16.530147 -6504.2726 0 -6334.0336 -1232.9375
|
||||
30 16.484722 -6503.7603 0 -6333.9891 -1231.0693
|
||||
40 16.543921 -6504.3216 0 -6333.9407 -1231.4896
|
||||
50 16.594956 -6504.742 0 -6333.8355 -1231.8563
|
||||
60 16.569017 -6504.3692 0 -6333.7298 -1230.774
|
||||
70 16.505606 -6503.6167 0 -6333.6304 -1229.192
|
||||
80 16.499938 -6503.445 0 -6333.5172 -1229.1013
|
||||
90 16.523216 -6503.6045 0 -6333.4369 -1229.6947
|
||||
100 16.50815 -6503.3717 0 -6333.3592 -1229.2848
|
||||
110 16.515727 -6503.3742 0 -6333.2837 -1229.1999
|
||||
120 16.568227 -6503.8633 0 -6333.2321 -1230.0838
|
||||
130 16.554875 -6503.6751 0 -6333.1814 -1229.6147
|
||||
140 16.473418 -6502.736 0 -6333.0812 -1227.7488
|
||||
150 16.469779 -6502.5515 0 -6332.9342 -1227.6072
|
||||
160 16.579808 -6503.5343 0 -6332.7839 -1229.6569
|
||||
170 16.624355 -6503.8397 0 -6332.6305 -1229.6117
|
||||
180 16.501717 -6502.3771 0 -6332.4309 -1225.3561
|
||||
190 16.38836 -6500.9674 0 -6332.1886 -1221.4976
|
||||
200 16.484583 -6501.7505 0 -6331.9808 -1223.1581
|
||||
210 16.699218 -6503.7793 0 -6331.7991 -1228.2054
|
||||
220 16.791883 -6504.5481 0 -6331.6135 -1230.5561
|
||||
230 16.748089 -6503.9202 0 -6331.4366 -1229.2129
|
||||
240 16.665848 -6502.849 0 -6331.2124 -1226.4068
|
||||
250 16.621244 -6502.1715 0 -6330.9943 -1224.5035
|
||||
260 16.658103 -6502.3533 0 -6330.7965 -1224.8892
|
||||
270 16.73917 -6502.9656 0 -6330.5739 -1226.6044
|
||||
280 16.804864 -6503.449 0 -6330.3807 -1227.9288
|
||||
290 16.798754 -6503.1257 0 -6330.1204 -1227.0908
|
||||
300 16.696317 -6501.801 0 -6329.8507 -1223.5728
|
||||
310 16.591132 -6500.3983 0 -6329.5312 -1219.6957
|
||||
320 16.562111 -6499.7683 0 -6329.2001 -1217.6592
|
||||
330 16.629363 -6500.1642 0 -6328.9034 -1218.1364
|
||||
340 16.735603 -6500.9663 0 -6328.6114 -1219.8661
|
||||
350 16.849016 -6501.8915 0 -6328.3686 -1222.1919
|
||||
360 16.987179 -6503.0918 0 -6328.146 -1225.3559
|
||||
370 17.069822 -6503.7253 0 -6327.9283 -1227.2178
|
||||
380 16.971748 -6502.4322 0 -6327.6452 -1224.4888
|
||||
390 16.743421 -6499.7171 0 -6327.2816 -1218.0665
|
||||
400 16.574707 -6497.5174 0 -6326.8195 -1212.3609
|
||||
410 16.567165 -6496.9841 0 -6326.3639 -1210.1955
|
||||
420 16.671594 -6497.63 0 -6325.9343 -1210.904
|
||||
430 16.808398 -6498.6163 0 -6325.5117 -1212.8577
|
||||
440 16.918714 -6499.3848 0 -6325.1441 -1214.747
|
||||
450 16.998405 -6499.8251 0 -6324.7637 -1216.1874
|
||||
460 17.10197 -6500.4966 0 -6324.3686 -1217.9781
|
||||
470 17.199373 -6501.0956 0 -6323.9645 -1219.067
|
||||
480 17.13357 -6500.0354 0 -6323.5819 -1216.039
|
||||
490 16.93992 -6497.6895 0 -6323.2304 -1210.2729
|
||||
500 16.919171 -6497.0726 0 -6322.8272 -1209.112
|
||||
510 17.178559 -6499.324 0 -6322.4072 -1215.185
|
||||
520 17.480271 -6502.0281 0 -6322.004 -1222.3709
|
||||
530 17.559599 -6502.4375 0 -6321.5964 -1223.4721
|
||||
540 17.389395 -6500.2917 0 -6321.2036 -1217.4915
|
||||
550 17.142307 -6497.3088 0 -6320.7653 -1209.0976
|
||||
560 17.016535 -6495.5085 0 -6320.2603 -1204.0875
|
||||
570 17.15099 -6496.3909 0 -6319.7581 -1206.2345
|
||||
580 17.393207 -6498.4177 0 -6319.2903 -1211.648
|
||||
590 17.504872 -6499.1261 0 -6318.8487 -1213.8125
|
||||
600 17.50042 -6498.6414 0 -6318.4099 -1212.1098
|
||||
610 17.4061 -6497.2202 0 -6317.9601 -1207.3648
|
||||
620 17.22091 -6494.8032 0 -6317.4502 -1200.5893
|
||||
630 17.102413 -6493.0314 0 -6316.8988 -1196.2011
|
||||
640 17.14837 -6492.9093 0 -6316.3034 -1196.5877
|
||||
650 17.311633 -6493.9989 0 -6315.7116 -1200.1082
|
||||
660 17.482989 -6495.2111 0 -6315.159 -1203.3105
|
||||
670 17.519696 -6495.0677 0 -6314.6376 -1202.497
|
||||
680 17.457193 -6493.979 0 -6314.1926 -1198.8639
|
||||
690 17.470926 -6493.6502 0 -6313.7223 -1197.0147
|
||||
700 17.576201 -6494.2448 0 -6313.2328 -1197.8262
|
||||
710 17.697946 -6495.0244 0 -6312.7586 -1199.4327
|
||||
720 17.743103 -6494.9538 0 -6312.223 -1199.244
|
||||
730 17.699824 -6493.9452 0 -6311.66 -1196.7936
|
||||
740 17.627913 -6492.6296 0 -6311.0851 -1193.4092
|
||||
750 17.550189 -6491.2436 0 -6310.4995 -1189.7943
|
||||
760 17.539131 -6490.5765 0 -6309.9463 -1187.8984
|
||||
770 17.673403 -6491.4348 0 -6309.4218 -1189.7512
|
||||
780 17.882198 -6493.0617 0 -6308.8983 -1193.7178
|
||||
790 18.009723 -6493.8707 0 -6308.394 -1195.7997
|
||||
800 17.980657 -6493.071 0 -6307.8937 -1193.6838
|
||||
810 17.825903 -6490.9583 0 -6307.3747 -1188.1001
|
||||
820 17.692389 -6489.0394 0 -6306.8308 -1183.0274
|
||||
830 17.710477 -6488.6565 0 -6306.2616 -1181.9361
|
||||
840 17.808308 -6489.0846 0 -6305.6822 -1183.0439
|
||||
850 17.829619 -6488.7131 0 -6305.0912 -1182.1869
|
||||
860 17.771389 -6487.5003 0 -6304.4781 -1179.1196
|
||||
870 17.820354 -6487.3692 0 -6303.8427 -1178.5734
|
||||
880 18.063604 -6489.2632 0 -6303.2316 -1183.0647
|
||||
890 18.369348 -6491.8491 0 -6302.6687 -1189.4257
|
||||
900 18.525924 -6492.9953 0 -6302.2024 -1192.3397
|
||||
910 18.472281 -6492.0337 0 -6301.7933 -1190.0789
|
||||
920 18.37238 -6490.561 0 -6301.3494 -1186.1632
|
||||
930 18.288209 -6489.215 0 -6300.8703 -1181.9804
|
||||
940 18.096723 -6486.6626 0 -6300.2899 -1174.8551
|
||||
950 17.882245 -6483.7851 0 -6299.6213 -1167.0946
|
||||
960 17.8674 -6482.9258 0 -6298.9148 -1164.4821
|
||||
970 18.099234 -6484.6335 0 -6298.2349 -1168.6512
|
||||
980 18.443659 -6487.5719 0 -6297.6262 -1176.2572
|
||||
990 18.703878 -6489.7033 0 -6297.0776 -1181.8775
|
||||
1000 18.753373 -6489.681 0 -6296.5456 -1181.8646
|
||||
1010 18.610912 -6487.6693 0 -6296.0011 -1176.5305
|
||||
1020 18.393457 -6484.8431 0 -6295.4144 -1168.9309
|
||||
1030 18.247899 -6482.6927 0 -6294.7631 -1162.9511
|
||||
1040 18.276615 -6482.3633 0 -6294.1379 -1161.3722
|
||||
1050 18.418211 -6483.2608 0 -6293.5772 -1163.046
|
||||
1060 18.5741 -6484.3103 0 -6293.0213 -1165.5673
|
||||
1070 18.664941 -6484.6974 0 -6292.4728 -1166.7911
|
||||
1080 18.621684 -6483.6725 0 -6291.8934 -1164.8739
|
||||
1090 18.539379 -6482.1923 0 -6291.2609 -1161.8634
|
||||
1100 18.568937 -6481.8626 0 -6290.6267 -1161.2468
|
||||
1110 18.683899 -6482.4285 0 -6290.0086 -1162.4732
|
||||
1120 18.808314 -6483.082 0 -6289.3808 -1163.5933
|
||||
1130 18.885127 -6483.3241 0 -6288.8318 -1163.2805
|
||||
1140 18.846866 -6482.3949 0 -6288.2967 -1160.2502
|
||||
1150 18.749156 -6480.8324 0 -6287.7405 -1156.1923
|
||||
1160 18.760163 -6480.3831 0 -6287.1778 -1155.1058
|
||||
1170 18.902121 -6481.2877 0 -6286.6205 -1157.2667
|
||||
1180 19.011404 -6481.8998 0 -6286.1071 -1158.6844
|
||||
1190 19.040403 -6481.7174 0 -6285.626 -1158.132
|
||||
1200 19.10627 -6481.8937 0 -6285.124 -1158.2836
|
||||
1210 19.229447 -6482.6321 0 -6284.5938 -1159.6849
|
||||
1220 19.239299 -6482.1937 0 -6284.0539 -1158.5989
|
||||
1230 19.157875 -6480.7862 0 -6283.485 -1155.4462
|
||||
1240 19.174924 -6480.42 0 -6282.9432 -1154.4872
|
||||
1250 19.286321 -6481.0795 0 -6282.4555 -1155.5865
|
||||
1260 19.320224 -6480.9586 0 -6281.9854 -1154.5897
|
||||
1270 19.190646 -6479.1568 0 -6281.5182 -1149.4077
|
||||
1280 18.995223 -6476.6094 0 -6280.9833 -1142.597
|
||||
1290 18.91464 -6475.156 0 -6280.3598 -1138.9782
|
||||
1300 19.050448 -6475.8736 0 -6279.6788 -1141.1025
|
||||
1310 19.272838 -6477.5301 0 -6279.045 -1145.5625
|
||||
1320 19.357725 -6477.7597 0 -6278.4003 -1146.3869
|
||||
1330 19.266515 -6476.2212 0 -6277.8012 -1142.4053
|
||||
1340 19.168361 -6474.558 0 -6277.1488 -1137.8241
|
||||
1350 19.2574 -6474.8131 0 -6276.487 -1137.9029
|
||||
1360 19.550594 -6477.1993 0 -6275.8536 -1143.4582
|
||||
1370 19.79703 -6479.1478 0 -6275.2642 -1148.546
|
||||
1380 19.781693 -6478.4391 0 -6274.7134 -1147.5644
|
||||
1390 19.631749 -6476.3397 0 -6274.1582 -1142.6964
|
||||
1400 19.52122 -6474.597 0 -6273.5538 -1138.0152
|
||||
1410 19.519831 -6473.9594 0 -6272.9306 -1135.757
|
||||
1420 19.608366 -6474.2536 0 -6272.3129 -1136.0044
|
||||
1430 19.764735 -6475.2699 0 -6271.7189 -1138.2092
|
||||
1440 19.912821 -6476.2029 0 -6271.1267 -1140.1679
|
||||
1450 19.914017 -6475.5988 0 -6270.5103 -1138.3642
|
||||
1460 19.791825 -6473.6938 0 -6269.8638 -1133.2803
|
||||
1470 19.71485 -6472.2559 0 -6269.2186 -1129.0501
|
||||
1480 19.737525 -6471.8431 0 -6268.5722 -1127.3023
|
||||
1490 19.766337 -6471.5377 0 -6267.9701 -1126.1915
|
||||
1500 19.769771 -6470.9634 0 -6267.3604 -1124.9011
|
||||
1510 19.827923 -6470.9004 0 -6266.6985 -1124.9375
|
||||
1520 19.944718 -6471.4424 0 -6266.0377 -1126.1203
|
||||
1530 19.9742 -6471.1365 0 -6265.4282 -1125.0473
|
||||
1540 19.88673 -6469.6287 0 -6264.8212 -1121.0283
|
||||
1550 19.818644 -6468.3235 0 -6264.2173 -1117.3798
|
||||
1560 19.839381 -6467.8963 0 -6263.5765 -1115.935
|
||||
1570 19.921511 -6468.0984 0 -6262.9328 -1116.1692
|
||||
1580 20.015923 -6468.446 0 -6262.3081 -1116.9031
|
||||
1590 20.110515 -6468.7879 0 -6261.6758 -1117.853
|
||||
1600 20.26513 -6469.7327 0 -6261.0282 -1120.2654
|
||||
1610 20.380624 -6470.3079 0 -6260.414 -1121.7493
|
||||
1620 20.322395 -6469.1068 0 -6259.8125 -1119.0113
|
||||
1630 20.232984 -6467.5432 0 -6259.1698 -1115.1571
|
||||
1640 20.313939 -6467.7383 0 -6258.5312 -1115.2856
|
||||
1650 20.576213 -6469.832 0 -6257.9238 -1120.091
|
||||
1660 20.794296 -6471.5193 0 -6257.3651 -1124.1841
|
||||
1670 20.736338 -6470.3907 0 -6256.8334 -1121.5386
|
||||
1680 20.445272 -6466.831 0 -6256.2713 -1112.723
|
||||
1690 20.227033 -6463.9877 0 -6255.6755 -1105.0192
|
||||
1700 20.275182 -6463.8992 0 -6255.0912 -1103.5914
|
||||
1710 20.451708 -6465.0914 0 -6254.4654 -1105.883
|
||||
1720 20.569465 -6465.7061 0 -6253.8674 -1107.7788
|
||||
1730 20.641974 -6465.8186 0 -6253.2331 -1108.9648
|
||||
1740 20.728488 -6466.0998 0 -6252.6233 -1110.0083
|
||||
1750 20.722544 -6465.3696 0 -6251.9543 -1107.8705
|
||||
1760 20.539022 -6462.7819 0 -6251.2567 -1100.7949
|
||||
1770 20.356891 -6460.1749 0 -6250.5254 -1093.4779
|
||||
1780 20.41155 -6460.0578 0 -6249.8454 -1092.0587
|
||||
1790 20.661559 -6461.9563 0 -6249.1692 -1096.0603
|
||||
1800 20.953129 -6464.3151 0 -6248.5251 -1101.9398
|
||||
1810 21.252707 -6466.7876 0 -6247.9124 -1108.1719
|
||||
1820 21.413681 -6467.8865 0 -6247.3535 -1110.7459
|
||||
1830 21.265903 -6465.8131 0 -6246.802 -1105.4522
|
||||
1840 20.905165 -6461.4754 0 -6246.1794 -1094.6237
|
||||
1850 20.605211 -6457.6976 0 -6245.4908 -1085.1974
|
||||
1860 20.578162 -6456.6368 0 -6244.7085 -1082.4858
|
||||
1870 20.792745 -6458.0298 0 -6243.8916 -1085.8902
|
||||
1880 21.104069 -6460.5316 0 -6243.1871 -1091.8832
|
||||
1890 21.350048 -6462.4172 0 -6242.5394 -1096.2778
|
||||
1900 21.425156 -6462.6267 0 -6241.9754 -1096.4844
|
||||
1910 21.349628 -6461.3047 0 -6241.4313 -1092.9302
|
||||
1920 21.185352 -6459.1025 0 -6240.921 -1087.3234
|
||||
1930 21.036227 -6457.0188 0 -6240.3731 -1082.1984
|
||||
1940 21.024509 -6456.3125 0 -6239.7874 -1080.5316
|
||||
1950 21.290355 -6458.4064 0 -6239.1435 -1085.3439
|
||||
1960 21.668042 -6461.6871 0 -6238.5345 -1092.5078
|
||||
1970 21.746179 -6461.9097 0 -6237.9523 -1092.2379
|
||||
1980 21.480119 -6458.5491 0 -6237.3319 -1083.5684
|
||||
1990 21.29344 -6456.0104 0 -6236.7156 -1076.6901
|
||||
2000 21.280179 -6455.2575 0 -6236.0993 -1074.3096
|
||||
2010 21.210319 -6453.9178 0 -6235.4791 -1071.2499
|
||||
2020 21.123484 -6452.335 0 -6234.7906 -1068.0656
|
||||
2030 21.232258 -6452.7524 0 -6234.0878 -1069.4974
|
||||
2040 21.509374 -6454.8729 0 -6233.3544 -1074.7419
|
||||
2050 21.690096 -6456.0708 0 -6232.6911 -1077.5869
|
||||
2060 21.647304 -6455.0043 0 -6232.0652 -1074.9952
|
||||
2070 21.596094 -6453.8873 0 -6231.4756 -1072.0493
|
||||
2080 21.722831 -6454.6389 0 -6230.922 -1073.3389
|
||||
2090 21.936667 -6456.3188 0 -6230.3997 -1076.674
|
||||
2100 21.943904 -6455.8636 0 -6229.87 -1075.077
|
||||
2110 21.710769 -6452.8948 0 -6229.3021 -1067.7255
|
||||
2120 21.539575 -6450.4324 0 -6228.6028 -1061.7922
|
||||
2130 21.626074 -6450.5938 0 -6227.8733 -1062.4626
|
||||
2140 21.960887 -6453.3249 0 -6227.1563 -1069.536
|
||||
2150 22.311239 -6456.283 0 -6226.5062 -1077.0932
|
||||
2160 22.44313 -6457.083 0 -6225.9479 -1078.9382
|
||||
2170 22.307896 -6455.163 0 -6225.4207 -1073.5444
|
||||
2180 22.019355 -6451.6135 0 -6224.8428 -1063.9897
|
||||
2190 21.809535 -6448.8251 0 -6224.2152 -1056.4879
|
||||
2200 21.835015 -6448.4087 0 -6223.5364 -1055.2342
|
||||
2210 22.053797 -6449.968 0 -6222.8425 -1059.0024
|
||||
2220 22.21239 -6450.9638 0 -6222.2051 -1061.1552
|
||||
2230 22.136817 -6449.5172 0 -6221.5368 -1056.9984
|
||||
2240 21.956678 -6446.9553 0 -6220.8301 -1049.811
|
||||
2250 21.924024 -6445.8389 0 -6220.0499 -1046.3582
|
||||
2260 22.155942 -6447.4727 0 -6219.2954 -1050.0773
|
||||
2270 22.472489 -6450.0917 0 -6218.6544 -1056.6974
|
||||
2280 22.6257 -6451.0784 0 -6218.0632 -1059.4466
|
||||
2290 22.543301 -6449.6931 0 -6217.5264 -1055.8551
|
||||
2300 22.354115 -6447.0947 0 -6216.8764 -1048.8329
|
||||
2310 22.199985 -6444.8454 0 -6216.2144 -1042.673
|
||||
2320 22.168493 -6443.859 0 -6215.5523 -1040.26
|
||||
2330 22.32733 -6444.842 0 -6214.8995 -1043.208
|
||||
2340 22.619807 -6447.2499 0 -6214.2953 -1049.613
|
||||
2350 22.842267 -6448.9665 0 -6213.7208 -1053.9952
|
||||
2360 22.832746 -6448.2859 0 -6213.1383 -1052.3152
|
||||
2370 22.676721 -6446.091 0 -6212.5503 -1046.8785
|
||||
2380 22.574305 -6444.4406 0 -6211.9546 -1042.7269
|
||||
2390 22.583247 -6443.8928 0 -6211.3147 -1041.3216
|
||||
2400 22.653625 -6443.9554 0 -6210.6525 -1041.3608
|
||||
2410 22.763975 -6444.4237 0 -6209.9843 -1042.0815
|
||||
2420 22.873919 -6444.9481 0 -6209.3765 -1042.6283
|
||||
2430 22.906657 -6444.7401 0 -6208.8313 -1041.4966
|
||||
2440 22.910597 -6444.2499 0 -6208.3006 -1039.911
|
||||
2450 23.026514 -6444.9006 0 -6207.7574 -1040.9751
|
||||
2460 23.150933 -6445.6504 0 -6207.226 -1042.0836
|
||||
2470 23.033522 -6443.8846 0 -6206.6693 -1037.2797
|
||||
2480 22.843348 -6441.292 0 -6206.0353 -1030.4225
|
||||
2490 22.912055 -6441.318 0 -6205.3537 -1029.7048
|
||||
2500 23.153814 -6443.2109 0 -6204.7568 -1033.8955
|
||||
2510 23.303174 -6444.2353 0 -6204.243 -1036.581
|
||||
2520 23.252661 -6443.2163 0 -6203.7442 -1034.4296
|
||||
2530 23.054103 -6440.6419 0 -6203.2146 -1028.2312
|
||||
2540 22.849508 -6437.9283 0 -6202.6081 -1021.2719
|
||||
2550 22.713113 -6435.848 0 -6201.9325 -1015.6399
|
||||
2560 22.715667 -6435.1406 0 -6201.1988 -1013.3786
|
||||
2570 22.864536 -6435.9458 0 -6200.4708 -1015.1617
|
||||
2580 23.148087 -6438.147 0 -6199.7518 -1020.6467
|
||||
2590 23.497861 -6441.0286 0 -6199.0312 -1027.5979
|
||||
2600 23.698742 -6442.446 0 -6198.3798 -1030.8127
|
||||
2610 23.741046 -6442.2753 0 -6197.7734 -1030.0645
|
||||
2620 23.756307 -6441.8542 0 -6197.1952 -1028.6193
|
||||
2630 23.699699 -6440.7077 0 -6196.6317 -1025.8387
|
||||
2640 23.557681 -6438.6375 0 -6196.024 -1021.2222
|
||||
2650 23.390069 -6436.2654 0 -6195.3781 -1015.7846
|
||||
2660 23.268489 -6434.3282 0 -6194.693 -1011.0457
|
||||
2670 23.287946 -6433.8434 0 -6194.0079 -1009.206
|
||||
2680 23.401423 -6434.3656 0 -6193.3614 -1009.2945
|
||||
2690 23.417149 -6433.8818 0 -6192.7156 -1007.2565
|
||||
2700 23.427554 -6433.347 0 -6192.0737 -1005.45
|
||||
2710 23.635932 -6434.8352 0 -6191.4159 -1008.7456
|
||||
2720 24.011267 -6438.0992 0 -6190.8144 -1016.3754
|
||||
2730 24.2348 -6439.8756 0 -6190.2887 -1020.448
|
||||
2740 24.079415 -6437.7113 0 -6189.7247 -1015.0766
|
||||
2750 23.67124 -6432.8883 0 -6189.1054 -1003.3539
|
||||
2760 23.374231 -6429.181 0 -6188.4568 -994.50438
|
||||
2770 23.483462 -6429.5942 0 -6187.7451 -995.81797
|
||||
2780 23.872789 -6432.9576 0 -6187.0989 -1004.3102
|
||||
2790 24.162496 -6435.4321 0 -6186.5898 -1010.2733
|
||||
2800 24.108994 -6434.4105 0 -6186.1192 -1007.1652
|
||||
2810 23.814922 -6430.8587 0 -6185.596 -997.57868
|
||||
2820 23.671862 -6428.7587 0 -6184.9693 -991.49148
|
||||
2830 23.905206 -6430.4412 0 -6184.2487 -994.87938
|
||||
2840 24.223025 -6433.0396 0 -6183.574 -1001.3687
|
||||
2850 24.367058 -6433.912 0 -6182.963 -1004.2636
|
||||
2860 24.357562 -6433.2565 0 -6182.4053 -1003.0901
|
||||
2870 24.267707 -6431.841 0 -6181.9152 -999.29814
|
||||
2880 24.137348 -6429.9589 0 -6181.3756 -994.16839
|
||||
2890 24.08892 -6428.8857 0 -6180.8012 -991.18873
|
||||
2900 24.238476 -6429.857 0 -6180.2322 -993.57423
|
||||
2910 24.53787 -6432.4435 0 -6179.7353 -1000.1396
|
||||
2920 24.726413 -6433.9516 0 -6179.3017 -1004.2649
|
||||
2930 24.66711 -6432.9171 0 -6178.878 -1002.0129
|
||||
2940 24.432311 -6430.0086 0 -6178.3876 -994.88815
|
||||
2950 24.206528 -6427.1162 0 -6177.8204 -987.58457
|
||||
2960 24.167256 -6426.0773 0 -6177.1861 -984.55005
|
||||
2970 24.30592 -6426.8569 0 -6176.5375 -985.74512
|
||||
2980 24.508448 -6428.3014 0 -6175.8963 -988.47719
|
||||
2990 24.718187 -6429.8708 0 -6175.3056 -991.32318
|
||||
3000 24.795476 -6430.1847 0 -6174.8235 -991.35255
|
||||
3010 24.685228 -6428.5796 0 -6174.3539 -987.36529
|
||||
3020 24.566807 -6426.8349 0 -6173.8288 -983.12616
|
||||
3030 24.513909 -6425.7504 0 -6173.2891 -980.27874
|
||||
3040 24.445959 -6424.4726 0 -6172.711 -977.29872
|
||||
3050 24.449748 -6423.8898 0 -6172.0892 -976.2945
|
||||
3060 24.57578 -6424.5347 0 -6171.4361 -978.25206
|
||||
3070 24.69548 -6425.1316 0 -6170.8002 -979.70392
|
||||
3080 24.650627 -6424.0707 0 -6170.2013 -976.59917
|
||||
3090 24.477193 -6421.6145 0 -6169.5313 -969.99551
|
||||
3100 24.513648 -6421.3475 0 -6168.8888 -968.35
|
||||
3110 24.822114 -6423.9414 0 -6168.3059 -973.79769
|
||||
3120 25.101868 -6426.3265 0 -6167.8099 -979.71859
|
||||
3130 25.271137 -6427.5924 0 -6167.3325 -983.47883
|
||||
3140 25.404011 -6428.5298 0 -6166.9015 -985.96772
|
||||
3150 25.398246 -6428.0251 0 -6166.4562 -984.50226
|
||||
3160 25.129525 -6424.8007 0 -6165.9993 -976.54023
|
||||
3170 24.798572 -6420.8283 0 -6165.4353 -967.17898
|
||||
3180 24.863045 -6420.8634 0 -6164.8064 -966.99245
|
||||
3190 25.218833 -6423.9143 0 -6164.1931 -973.56457
|
||||
3200 25.33816 -6424.5975 0 -6163.6475 -974.76184
|
||||
3210 25.108035 -6421.6845 0 -6163.1044 -967.82169
|
||||
3220 24.899669 -6418.9472 0 -6162.5131 -961.25938
|
||||
3230 24.957399 -6418.99 0 -6161.9613 -960.87287
|
||||
3240 25.077387 -6419.7178 0 -6161.4533 -962.12995
|
||||
3250 25.084455 -6419.2924 0 -6160.9551 -960.86499
|
||||
3260 25.079993 -6418.6985 0 -6160.4073 -959.25057
|
||||
3270 25.215185 -6419.4825 0 -6159.7989 -961.00614
|
||||
3280 25.544514 -6422.3277 0 -6159.2524 -967.69085
|
||||
3290 25.876103 -6425.2786 0 -6158.7884 -974.71707
|
||||
3300 25.9043 -6425.1562 0 -6158.3756 -974.54758
|
||||
3310 25.681739 -6422.4181 0 -6157.9296 -967.78818
|
||||
3320 25.437365 -6419.4575 0 -6157.4857 -959.91387
|
||||
3330 25.271921 -6417.21 0 -6156.9421 -953.97172
|
||||
3340 25.347015 -6417.3828 0 -6156.3415 -953.99214
|
||||
3350 25.588042 -6419.2939 0 -6155.7704 -958.20335
|
||||
3360 25.69672 -6419.8655 0 -6155.2227 -959.64648
|
||||
3370 25.721141 -6419.6143 0 -6154.72 -959.2125
|
||||
3380 25.879576 -6420.7911 0 -6154.2651 -961.81369
|
||||
3390 26.038224 -6421.9758 0 -6153.816 -964.44857
|
||||
3400 25.950329 -6420.6165 0 -6153.3619 -961.20127
|
||||
3410 25.604901 -6416.4932 0 -6152.7961 -951.49185
|
||||
3420 25.278418 -6412.5172 0 -6152.1824 -941.86698
|
||||
3430 25.231006 -6411.4656 0 -6151.6191 -938.81077
|
||||
3440 25.407599 -6412.7629 0 -6151.0977 -941.38485
|
||||
3450 25.618 -6414.3905 0 -6150.5584 -944.94008
|
||||
3460 25.787475 -6415.5597 0 -6149.9822 -947.31569
|
||||
3470 25.924756 -6416.41 0 -6149.4188 -949.07214
|
||||
3480 26.120792 -6417.8639 0 -6148.8537 -952.68086
|
||||
3490 26.219435 -6418.452 0 -6148.4259 -954.66155
|
||||
3500 26.04907 -6416.2498 0 -6147.9783 -950.14053
|
||||
3510 25.693781 -6412.0424 0 -6147.4299 -940.40144
|
||||
3520 25.501108 -6409.4153 0 -6146.7871 -933.41168
|
||||
3530 25.58851 -6409.6206 0 -6146.0923 -932.73718
|
||||
3540 25.861349 -6411.7858 0 -6145.4476 -937.1341
|
||||
3550 26.188925 -6414.5975 0 -6144.8856 -943.84529
|
||||
3560 26.461368 -6416.9215 0 -6144.4038 -949.85421
|
||||
3570 26.589909 -6417.7923 0 -6143.9509 -952.4142
|
||||
3580 26.571701 -6417.1586 0 -6143.5047 -950.91786
|
||||
3590 26.457553 -6415.5203 0 -6143.0419 -946.15799
|
||||
3600 26.152924 -6411.8771 0 -6142.536 -936.34287
|
||||
3610 25.775726 -6407.3369 0 -6141.8804 -924.82687
|
||||
3620 25.669615 -6405.5446 0 -6141.181 -920.31405
|
||||
3630 25.979632 -6408.0791 0 -6140.5227 -926.55443
|
||||
3640 26.566078 -6413.4832 0 -6139.8872 -939.47522
|
||||
3650 26.909929 -6416.5302 0 -6139.393 -946.35072
|
||||
3660 26.724759 -6414.1411 0 -6138.9109 -940.38058
|
||||
3670 26.421956 -6410.488 0 -6138.3762 -931.45156
|
||||
3680 26.398581 -6409.6852 0 -6137.8142 -929.35818
|
||||
3690 26.571093 -6410.9147 0 -6137.2671 -932.30065
|
||||
3700 26.652116 -6411.194 0 -6136.7119 -933.3307
|
||||
3710 26.591296 -6410.0544 0 -6136.1987 -931.01464
|
||||
3720 26.536195 -6408.9585 0 -6135.6702 -928.38906
|
||||
3730 26.508798 -6408.1755 0 -6135.1694 -925.86117
|
||||
3740 26.462861 -6407.1721 0 -6134.639 -922.36984
|
||||
3750 26.397047 -6405.9529 0 -6134.0977 -918.40406
|
||||
3760 26.441038 -6405.7917 0 -6133.4834 -917.5207
|
||||
3770 26.745497 -6408.2489 0 -6132.805 -923.15559
|
||||
3780 27.041387 -6410.638 0 -6132.1469 -928.93182
|
||||
3790 27.003103 -6409.6198 0 -6131.523 -927.08557
|
||||
3800 26.811297 -6407.0724 0 -6130.9509 -921.49064
|
||||
3810 26.74993 -6405.8938 0 -6130.4043 -918.72164
|
||||
3820 26.795927 -6405.8497 0 -6129.8865 -918.36389
|
||||
3830 26.820327 -6405.6002 0 -6129.3857 -917.30195
|
||||
3840 26.781033 -6404.61 0 -6128.8002 -914.61209
|
||||
3850 26.812615 -6404.3012 0 -6128.1661 -913.53658
|
||||
3860 26.89712 -6404.5103 0 -6127.505 -913.76078
|
||||
3870 26.922323 -6404.1069 0 -6126.842 -912.84013
|
||||
3880 27.101213 -6405.3838 0 -6126.2766 -915.25469
|
||||
3890 27.279626 -6406.7429 0 -6125.7983 -917.5866
|
||||
3900 27.221817 -6405.6018 0 -6125.2525 -914.50773
|
||||
3910 27.107351 -6403.8119 0 -6124.6414 -910.05769
|
||||
3920 27.116841 -6403.2638 0 -6123.9956 -908.36736
|
||||
3930 27.081747 -6402.2285 0 -6123.3218 -905.83791
|
||||
3940 26.935403 -6400.0723 0 -6122.6727 -901.12718
|
||||
3950 26.934802 -6399.4344 0 -6122.041 -899.91808
|
||||
3960 27.238985 -6401.9825 0 -6121.4564 -905.50671
|
||||
3970 27.502303 -6404.1848 0 -6120.9469 -910.11508
|
||||
3980 27.430392 -6402.8753 0 -6120.378 -907.1389
|
||||
3990 27.280815 -6400.7088 0 -6119.7519 -902.24647
|
||||
4000 27.271626 -6399.937 0 -6119.0747 -900.07961
|
||||
Loop time of 297.534 on 4 procs for 4000 steps with 3456 atoms
|
||||
|
||||
Pair time (%) = 47.024 (15.8045)
|
||||
Neigh time (%) = 23.741 (7.97924)
|
||||
Comm time (%) = 52.1483 (17.5268)
|
||||
Outpt time (%) = 3.25944 (1.09548)
|
||||
Other time (%) = 171.362 (57.5939)
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6741 ave 7924 max 5558 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 272272 ave 288060 max 256050 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 544544 ave 574446 max 513814 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2178178
|
||||
Ave neighs/atom = 630.26
|
||||
Neighbor list builds = 400
|
||||
Dangerous builds = 0
|
||||
278
examples/USER/atc/two_temperature/cutout.screen
Normal file
278
examples/USER/atc/two_temperature/cutout.screen
Normal file
@ -0,0 +1,278 @@
|
||||
LAMMPS (14 Aug 2013)
|
||||
units metal
|
||||
variable INF equal 1000
|
||||
|
||||
variable T equal 20
|
||||
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 5.405 origin 0.25 0.25 0.25
|
||||
Lattice spacing in x,y,z = 5.405 5.405 5.405
|
||||
region FE block -8 8 -6 6 0 3
|
||||
region MD block -7 7 -6 0 0 3
|
||||
region FREE block -4 4 -6 0 0 3
|
||||
|
||||
boundary f f p
|
||||
|
||||
# create atoms
|
||||
#create_box 1 FE
|
||||
#create_atoms 1 region MD
|
||||
#group internal region FREE
|
||||
#mass 1 39.95
|
||||
#read_data cutout.data
|
||||
#pair_coeff * * .238 3.405 13.5
|
||||
#velocity internal create 40 87287 mom yes loop geom
|
||||
#fix NVE internal nve
|
||||
#thermo 100
|
||||
#dump CONFIG all atom 100 cutout.dump
|
||||
##run 1000
|
||||
#unfix NVE
|
||||
#write_restart cutout.rst
|
||||
|
||||
pair_style lj/cut 13.5
|
||||
read_data cutout.data
|
||||
Reading data file ...
|
||||
orthogonal box = (-43.24 -32.43 0) to (43.24 32.43 16.215)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
1008 atoms
|
||||
1008 velocities
|
||||
group internal region FREE
|
||||
576 atoms in group internal
|
||||
group ghost subtract all internal
|
||||
432 atoms in group ghost
|
||||
|
||||
timestep 0.002
|
||||
thermo 20
|
||||
|
||||
# allow initial state to relax
|
||||
fix NVT internal nvt temp $T $T 10 drag 0.2
|
||||
fix NVT internal nvt temp 20 $T 10 drag 0.2
|
||||
fix NVT internal nvt temp 20 20 10 drag 0.2
|
||||
fix RESCALE internal temp/rescale 25 $T $T 0.05 1.0
|
||||
fix RESCALE internal temp/rescale 25 20 $T 0.05 1.0
|
||||
fix RESCALE internal temp/rescale 25 20 20 0.05 1.0
|
||||
run 200
|
||||
Setting up run ...
|
||||
Memory usage per processor = 2.20651 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 22.840119 -1789.5949 0 -1786.6219 -15765.333
|
||||
20 13.566839 -1788.3853 0 -1786.6194 -15277.27
|
||||
40 33.553913 -1791.7417 0 -1787.3741 -14707.846
|
||||
60 19.256223 -1794.1032 0 -1791.5967 -14029.132
|
||||
80 13.368297 -1796.2574 0 -1794.5173 -13523.457
|
||||
100 11.42006 -1798.2698 0 -1796.7833 -13103.079
|
||||
120 21.491111 -1799.819 0 -1797.0216 -12688.96
|
||||
140 16.977999 -1801.1896 0 -1798.9797 -12265.345
|
||||
160 13.938224 -1802.0525 0 -1800.2382 -11790.033
|
||||
180 12.23396 -1802.7 0 -1801.1076 -11276.872
|
||||
200 11.42006 -1803.1286 0 -1801.6421 -10730.804
|
||||
Loop time of 8.50337 on 4 procs for 200 steps with 1008 atoms
|
||||
|
||||
Pair time (%) = 0.668509 (7.86169)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 4.23724 (49.8301)
|
||||
Outpt time (%) = 0.237265 (2.79024)
|
||||
Other time (%) = 3.36036 (39.518)
|
||||
|
||||
Nlocal: 252 ave 504 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 1368 ave 1656 max 1080 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 36492 ave 74116 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 145968
|
||||
Ave neighs/atom = 144.81
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
unfix RESCALE
|
||||
run 800
|
||||
Setting up run ...
|
||||
Memory usage per processor = 2.20651 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
200 11.42006 -1803.1286 0 -1801.6421 -10730.804
|
||||
220 12.634668 -1803.4525 0 -1801.8079 -10188.88
|
||||
240 12.389545 -1803.5125 0 -1801.8998 -9656.8881
|
||||
260 11.317877 -1803.4182 0 -1801.945 -9236.1616
|
||||
280 9.7270274 -1803.2416 0 -1801.9754 -8947.2355
|
||||
300 7.9370805 -1803.0419 0 -1802.0087 -8750.7074
|
||||
320 6.4067491 -1802.861 0 -1802.027 -8623.9069
|
||||
340 5.3573492 -1802.7311 0 -1802.0338 -8577.8953
|
||||
360 4.9188235 -1802.6872 0 -1802.0469 -8637.0036
|
||||
380 4.8156229 -1802.6667 0 -1802.0399 -8806.2763
|
||||
400 5.0090105 -1802.6545 0 -1802.0025 -9077.449
|
||||
420 5.6421616 -1802.6821 0 -1801.9477 -9435.9659
|
||||
440 6.5180667 -1802.7415 0 -1801.8931 -9843.0718
|
||||
460 7.8021978 -1802.8463 0 -1801.8307 -10243.525
|
||||
480 9.1986451 -1802.9578 0 -1801.7604 -10581.685
|
||||
500 10.560896 -1803.0497 0 -1801.675 -10833.653
|
||||
520 11.604474 -1803.1302 0 -1801.6197 -11011.347
|
||||
540 11.844791 -1803.1128 0 -1801.571 -11122.58
|
||||
560 11.304866 -1803.0402 0 -1801.5687 -11161.742
|
||||
580 9.8313387 -1802.8722 0 -1801.5925 -11124.258
|
||||
600 7.7333706 -1802.6641 0 -1801.6575 -11030.299
|
||||
620 5.3793592 -1802.408 0 -1801.7078 -10901.73
|
||||
640 3.3272825 -1802.1725 0 -1801.7394 -10761.774
|
||||
660 2.0314815 -1802.0222 0 -1801.7578 -10622.656
|
||||
680 2.0077988 -1802.0353 0 -1801.7739 -10487.867
|
||||
700 3.3843921 -1802.2247 0 -1801.7842 -10372.664
|
||||
720 5.9780298 -1802.565 0 -1801.7869 -10302.637
|
||||
740 9.0173322 -1802.9596 0 -1801.7858 -10280.842
|
||||
760 11.766779 -1803.3181 0 -1801.7865 -10288.676
|
||||
780 13.733393 -1803.5291 0 -1801.7415 -10302.17
|
||||
800 14.164962 -1803.566 0 -1801.7222 -10302.618
|
||||
820 12.863097 -1803.4368 0 -1801.7625 -10272.719
|
||||
840 10.393884 -1803.1903 0 -1801.8374 -10192.543
|
||||
860 7.4184997 -1802.8426 0 -1801.877 -10058.512
|
||||
880 4.3613644 -1802.4882 0 -1801.9205 -9897.1119
|
||||
900 2.2361845 -1802.2402 0 -1801.9491 -9736.3308
|
||||
920 1.7719305 -1802.1979 0 -1801.9672 -9590.9833
|
||||
940 2.9237629 -1802.3563 0 -1801.9757 -9472.0013
|
||||
960 5.061993 -1802.6395 0 -1801.9806 -9381.0823
|
||||
980 7.6242849 -1802.9731 0 -1801.9807 -9319.9173
|
||||
1000 10.04544 -1803.2677 0 -1801.9601 -9298.5324
|
||||
Loop time of 3.52358 on 4 procs for 800 steps with 1008 atoms
|
||||
|
||||
Pair time (%) = 1.13774 (32.2892)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 1.88566 (53.5154)
|
||||
Outpt time (%) = 0.00261962 (0.0743455)
|
||||
Other time (%) = 0.497567 (14.1211)
|
||||
|
||||
Nlocal: 252 ave 504 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 1368 ave 1656 max 1080 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 37230.2 ave 75593 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 148921
|
||||
Ave neighs/atom = 147.739
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
unfix NVT
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc two_temperature Ar_ttm.mat
|
||||
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
ATC: WARNING: material units real do not match lammps
|
||||
ATC: WARNING: material units real do not match lammps
|
||||
ATC: 2 materials defined from Ar_ttm.mat
|
||||
ATC: creating two_temperature extrinsic model
|
||||
ATC: WARNING: material units real do not match lammps
|
||||
ATC: WARNING: material units real do not match lammps
|
||||
ATC: 2 materials defined from Ar_ttm.mat
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 8 6 1 FE f f p
|
||||
ATC: created uniform mesh with 126 nodes, 63 unique nodes, and 48 elements
|
||||
|
||||
fix_modify AtC mesh create_elementset wire -4 4 -INF 0 -INF INF
|
||||
ATC: created elementset wire with 12 elements
|
||||
fix_modify AtC mesh create_nodeset gap -4 4 -0 INF -INF INF
|
||||
ATC: created nodeset gap with 20 nodes
|
||||
fix_modify AtC mesh create_elementset gap -4 4 -0 INF -INF INF
|
||||
ATC: created elementset gap with 12 elements
|
||||
fix_modify AtC mesh delete_elements gap
|
||||
|
||||
fix_modify AtC mesh create_faceset bndy box -4 4 -INF 0 -INF INF
|
||||
ATC: created faceset bndy with 10 faces
|
||||
fix_modify AtC control thermal flux faceset bndy
|
||||
|
||||
# fix a temperature
|
||||
fix_modify AtC initial temperature all 20.0
|
||||
fix_modify AtC initial electron_temperature all 30.0
|
||||
fix_modify AtC initial temperature gap 0.0
|
||||
|
||||
# relaxation
|
||||
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
|
||||
fix_modify AtC output cutoutFE 10 text
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
fix_modify AtC extrinsic electron_integration implicit
|
||||
|
||||
# heating
|
||||
fix_modify AtC mesh create_nodeset lbc -8 -8 -INF INF -INF INF
|
||||
ATC: created nodeset lbc with 7 nodes
|
||||
fix_modify AtC mesh create_nodeset rbc 8 8 -INF INF -INF INF
|
||||
ATC: created nodeset rbc with 7 nodes
|
||||
fix_modify AtC fix electron_temperature lbc 20.
|
||||
fix_modify AtC fix electron_temperature rbc 20.
|
||||
fix_modify AtC source electron_temperature wire 0.001
|
||||
run 200
|
||||
Setting up run ...
|
||||
Memory usage per processor = 52.1308 Mbytes
|
||||
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
|
||||
1000 0 7.5905384e-06 13.650794 1.7918648e-05 30
|
||||
1020 0.42264199 8.0867497e-06 14.386397 0.00011143616 168.06236
|
||||
1040 0.89445806 8.2236256e-06 14.569133 0.00020569969 308.34605
|
||||
1060 1.512279 7.9547417e-06 14.139358 0.00029996263 448.62886
|
||||
1080 2.0000911 7.47106e-06 13.387177 0.00039422497 588.91078
|
||||
1100 2.334769 6.9291851e-06 12.597525 0.00048848671 729.19182
|
||||
1120 2.6742702 6.4666101e-06 11.970788 0.00058274785 869.47196
|
||||
1140 3.0125241 6.1269287e-06 11.536337 0.0006770084 1009.7512
|
||||
1160 3.3478191 5.9463401e-06 11.304155 0.00077126834 1150.0296
|
||||
1180 4.02788 5.7757317e-06 11.035914 0.0008655277 1290.307
|
||||
1200 4.612457 5.6534832e-06 10.819941 0.00095978645 1430.5836
|
||||
Loop time of 4.61523 on 4 procs for 200 steps with 1008 atoms
|
||||
|
||||
Pair time (%) = 0.437437 (9.47811)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.583825 (12.65)
|
||||
Outpt time (%) = 0.0544528 (1.17985)
|
||||
Other time (%) = 3.53952 (76.6921)
|
||||
|
||||
Nlocal: 252 ave 504 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 1368 ave 1656 max 1080 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 37569 ave 75414 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 75138 ave 150278 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 300552
|
||||
Ave neighs/atom = 298.167
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
# relaxation
|
||||
fix_modify AtC remove_source electron_temperature wire
|
||||
run 200
|
||||
Setting up run ...
|
||||
Memory usage per processor = 52.1308 Mbytes
|
||||
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
|
||||
1200 0 5.6534832e-06 10.819941 0.00095978645 1430.5836
|
||||
1220 0.39391184 5.6247016e-06 10.745001 0.0009597804 1430.5746
|
||||
1240 0.98758292 5.6705058e-06 10.77004 0.00095977436 1430.5656
|
||||
1260 1.461138 5.9348763e-06 11.132668 0.00095976831 1430.5566
|
||||
1280 1.794466 6.3878919e-06 11.792006 0.00095976227 1430.5477
|
||||
1300 2.124989 6.8588119e-06 12.489994 0.00095975623 1430.5387
|
||||
1320 2.46228 7.3682728e-06 13.289603 0.00095975019 1430.5297
|
||||
1340 2.8012109 7.8680354e-06 14.125224 0.00095974416 1430.5207
|
||||
1360 3.1344459 8.1759187e-06 14.694182 0.00095973813 1430.5117
|
||||
1380 3.47153 8.187909e-06 14.802618 0.0009597321 1430.5028
|
||||
1400 3.8077469 7.7666161e-06 14.187723 0.00095972607 1430.4938
|
||||
Loop time of 3.81041 on 4 procs for 200 steps with 1008 atoms
|
||||
|
||||
Pair time (%) = 0.410787 (10.7806)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.46719 (12.2609)
|
||||
Outpt time (%) = 0.0359789 (0.944226)
|
||||
Other time (%) = 2.89646 (76.0143)
|
||||
|
||||
Nlocal: 252 ave 504 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 1368 ave 1656 max 1080 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 37178.8 ave 74546 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 74357.5 ave 148715 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 297430
|
||||
Ave neighs/atom = 295.069
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
168
examples/USER/atc/two_temperature/gaussianIC_ttm.screen
Normal file
168
examples/USER/atc/two_temperature/gaussianIC_ttm.screen
Normal file
@ -0,0 +1,168 @@
|
||||
LAMMPS (14 Aug 2013)
|
||||
units real
|
||||
atom_style atomic
|
||||
|
||||
# create domain
|
||||
#lattice type reduced density rho* = 4*(sigma/a)^3,
|
||||
# where N = 4 for fcc,
|
||||
# s = 3.405 A (Wagner)
|
||||
# a = 5.25 A (Ashcroft & Mermin, p. 70)
|
||||
# to create restart :
|
||||
# write_restart temp.bin
|
||||
# then : restart2data temp.bin temp.init
|
||||
#if {restart}
|
||||
boundary f p p
|
||||
pair_style lj/cut 13.5
|
||||
read_data temp.init
|
||||
Reading data file ...
|
||||
orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
3456 atoms
|
||||
3456 velocities
|
||||
#endif
|
||||
|
||||
lattice fcc 5.405 origin 0.25 0.25 0.25
|
||||
Lattice spacing in x,y,z = 5.405 5.405 5.405
|
||||
region feRegion block -10 10 -3 3 -3 3
|
||||
region mdRegion block -12 12 -3 3 -3 3
|
||||
region mdInternal block -10 10 -3 3 -3 3
|
||||
|
||||
|
||||
# create atoms, NOTE commented out for restart
|
||||
#if !{restart}
|
||||
#boundary f p p
|
||||
#create_box 1 mdRegion
|
||||
#create_atoms 1 region mdRegion
|
||||
#mass 1 39.95
|
||||
#pair_style lj/cut 13.5
|
||||
#pair_coeff 1 1 .238 3.405 13.5
|
||||
#velocity internal create 40 87287 mom yes loop geom
|
||||
#endif
|
||||
|
||||
# specify interal/ghost atoms
|
||||
group internal region mdInternal
|
||||
2880 atoms in group internal
|
||||
# do not define ghosts if outside fe region
|
||||
#group ghost subtract all internal
|
||||
|
||||
neighbor 5. bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc two_temperature Ar_ttm.mat
|
||||
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
ATC: 2 materials defined from Ar_ttm.mat
|
||||
ATC: creating two_temperature extrinsic model
|
||||
ATC: 2 materials defined from Ar_ttm.mat
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 10 1 1 feRegion f p p
|
||||
ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements
|
||||
|
||||
# fix a temperature
|
||||
fix_modify AtC fix temperature all 20.0
|
||||
fix_modify AtC initial temperature all 20.0
|
||||
fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
|
||||
fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
|
||||
|
||||
|
||||
# turn on thermostat
|
||||
fix_modify AtC extrinsic exchange off
|
||||
fix_modify AtC control thermal rescale 10
|
||||
|
||||
# equilibrate MD field
|
||||
timestep 5.0
|
||||
#timestep 0.1
|
||||
thermo 10
|
||||
#if !{restart}
|
||||
#run 1000
|
||||
#endif
|
||||
|
||||
# write restart file (for atoms)
|
||||
#if !{restart}
|
||||
#write_restart gaussianT0.dat
|
||||
#endif
|
||||
|
||||
#output
|
||||
fix_modify AtC output gaussianIC_ttmFE 10 text
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
|
||||
# change thermostat
|
||||
fix_modify AtC unfix temperature all
|
||||
fix_modify AtC unfix electron_temperature all
|
||||
fix_modify AtC control thermal flux
|
||||
fix_modify AtC extrinsic exchange on
|
||||
fix_modify AtC extrinsic electron_integration explicit 10
|
||||
|
||||
# run with FE
|
||||
thermo_style custom step temp pe f_AtC[2] f_AtC[4]
|
||||
reset_timestep 0
|
||||
run 400
|
||||
Setting up run ...
|
||||
Memory usage per processor = 57.2223 Mbytes
|
||||
Step Temp PotEng AtC[2] AtC[4]
|
||||
0 16.671491 -6505.7593 20 21.852118
|
||||
10 16.677473 -6505.5427 20.002889 21.837729
|
||||
20 16.576343 -6504.1927 19.867968 21.822852
|
||||
30 16.542988 -6503.5347 19.830499 21.807341
|
||||
40 16.606289 -6503.9099 19.949187 21.792289
|
||||
50 16.657212 -6504.1497 20.064794 21.778216
|
||||
60 16.632306 -6503.6285 20.04415 21.764548
|
||||
70 16.575792 -6502.7759 19.922657 21.750393
|
||||
80 16.582942 -6502.5564 19.85354 21.735697
|
||||
90 16.619478 -6502.6712 19.841821 21.721009
|
||||
100 16.61417 -6502.3556 19.821932 21.706419
|
||||
110 16.630014 -6502.2516 19.867656 21.692093
|
||||
120 16.693128 -6502.6546 19.982069 21.678641
|
||||
130 16.690728 -6502.3949 19.998086 21.665838
|
||||
140 16.614054 -6501.3545 19.912572 21.652659
|
||||
150 16.610384 -6501.0503 19.92245 21.63913
|
||||
160 16.722801 -6501.9756 20.080186 21.626412
|
||||
170 16.770605 -6502.2507 20.171452 21.614843
|
||||
180 16.650901 -6500.7763 20.054669 21.603093
|
||||
190 16.541463 -6499.3809 19.906639 21.590191
|
||||
200 16.645253 -6500.2037 19.963942 21.577114
|
||||
210 16.869564 -6502.3 20.16097 21.565481
|
||||
220 16.964432 -6503.0598 20.255544 21.55519
|
||||
230 16.911666 -6502.3323 20.237187 21.545107
|
||||
240 16.817088 -6501.156 20.182306 21.534699
|
||||
250 16.768753 -6500.4538 20.137553 21.523975
|
||||
260 16.815333 -6500.7346 20.155564 21.51332
|
||||
270 16.910106 -6501.5013 20.223111 21.503193
|
||||
280 16.977575 -6502.0376 20.291942 21.49369
|
||||
290 16.956748 -6501.627 20.290033 21.484478
|
||||
300 16.835354 -6500.2122 20.163353 21.474677
|
||||
310 16.719943 -6498.8256 20.003858 21.463706
|
||||
320 16.691075 -6498.3204 19.931873 21.451971
|
||||
330 16.761802 -6498.8518 20.011315 21.440557
|
||||
340 16.869104 -6499.7468 20.168181 21.430357
|
||||
350 16.984625 -6500.7698 20.339225 21.421572
|
||||
360 17.123663 -6502.0535 20.526715 21.414273
|
||||
370 17.19682 -6502.6982 20.622354 21.408133
|
||||
380 17.078663 -6501.3555 20.478377 21.401648
|
||||
390 16.828211 -6498.6205 20.179895 21.393129
|
||||
400 16.644766 -6496.5243 19.968603 21.3825
|
||||
Loop time of 18.4436 on 4 procs for 400 steps with 3456 atoms
|
||||
|
||||
Pair time (%) = 3.74164 (20.2869)
|
||||
Neigh time (%) = 1.71663 (9.30746)
|
||||
Comm time (%) = 2.39567 (12.9891)
|
||||
Outpt time (%) = 0.0720797 (0.390811)
|
||||
Other time (%) = 10.5176 (57.0257)
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6741 ave 7924 max 5558 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 272943 ave 288483 max 257454 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 545886 ave 575873 max 515774 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2183544
|
||||
Ave neighs/atom = 631.812
|
||||
Neighbor list builds = 40
|
||||
Dangerous builds = 0
|
||||
86
examples/USER/atc/two_temperature/in.bar1d_ttm
Normal file
86
examples/USER/atc/two_temperature/in.bar1d_ttm
Normal file
@ -0,0 +1,86 @@
|
||||
# in this example the electron temperature on the left is ramped up in time
|
||||
# and held fixed on the right. the phonon temperature is free on the left
|
||||
# and fixed and consistent with the electron temperature on the right.
|
||||
# this mimics some simplified pumped system
|
||||
# also a volume source is added to mimic Joule heating
|
||||
#echo both
|
||||
# units
|
||||
units real
|
||||
atom_style atomic
|
||||
# create domain
|
||||
#lattice type reduced density rho* = 4*(sigma/a)^3,
|
||||
# where N = 4 for fcc,
|
||||
# s = 3.405 A (Wagner)
|
||||
# a = 5.25 A (Ashcroft & Mermin, p. 70)
|
||||
#if {restart}
|
||||
boundary f p p
|
||||
pair_style lj/cut 13.5
|
||||
read_data temp.init
|
||||
#endif
|
||||
lattice fcc 5.405 origin 0.25 0.25 0.25
|
||||
region feRegion block -14 14 -3 3 -3 3
|
||||
region mdRegion block -12 12 -3 3 -3 3
|
||||
region mdInternal block -10 10 -3 3 -3 3
|
||||
# NOTE: don't define ghosts if they are outside the feRegion
|
||||
group internal region mdInternal
|
||||
group ghost subtract all internal
|
||||
# create atoms
|
||||
#if !{restart}
|
||||
#boundary f p p
|
||||
#create_box 1 mdRegion
|
||||
#create_atoms 1 region mdRegion
|
||||
#mass 1 39.95
|
||||
#pair_style lj/cut 13.5
|
||||
#pair_coeff 1 1 .238 3.405 13.5
|
||||
#velocity internal create 40 87287 mom yes loop geom
|
||||
#endif
|
||||
# timestep & neighboring
|
||||
timestep 5.0
|
||||
thermo 10
|
||||
neighbor 5. bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc two_temperature Ar_ttm.mat
|
||||
fix_modify AtC boundary ghost
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 14 1 1 feRegion f p p
|
||||
# fix initial temperatures
|
||||
#if !{restart}
|
||||
#velocity internal create 40 87287 mom yes loop geom
|
||||
#endif
|
||||
fix_modify AtC initial temperature all 20
|
||||
fix_modify AtC fix temperature all 20
|
||||
fix_modify AtC initial electron_temperature all 20
|
||||
fix_modify AtC fix electron_temperature all 20
|
||||
# equilibrate MD field with rescale
|
||||
fix_modify AtC extrinsic exchange off
|
||||
fix_modify AtC control thermal rescale 10
|
||||
#if !{restart}
|
||||
#run 1000
|
||||
#endif
|
||||
# change thermostat
|
||||
fix_modify AtC extrinsic exchange on
|
||||
fix_modify AtC unfix temperature all
|
||||
fix_modify AtC unfix electron_temperature all
|
||||
# note does not handle "inf"s
|
||||
#fix_modify AtC mesh create_faceset bndy -8 8 inf inf inf inf
|
||||
fix_modify AtC mesh create_faceset bndy box -10 10 -10 10 -10 10
|
||||
fix_modify AtC control thermal flux faceset bndy
|
||||
# .. this controls the time filtering ....
|
||||
#fix_modify AtC filter scale 500.0
|
||||
# add nodesets & boundary temperature controls
|
||||
# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
|
||||
# NOTE create_nodeset doesn't handle "inf"
|
||||
fix_modify AtC mesh create_nodeset lbc -14.1 -13.9 -INF INF -INF INF
|
||||
fix_modify AtC mesh create_nodeset rbc 13.9 14.1 -INF INF -INF INF
|
||||
fix_modify AtC fix electron_temperature lbc 40.
|
||||
fix_modify AtC fix electron_temperature rbc 20.
|
||||
fix_modify AtC fix temperature rbc 20.
|
||||
#fix_modify AtC source electron_temperature all 0.0015
|
||||
fix_modify AtC source electron_temperature all 9.50445e-11
|
||||
# output filename frequency [text output]
|
||||
fix_modify AtC output bar1d_ttmFE 100 text
|
||||
# run transient to steady state
|
||||
thermo 10
|
||||
reset_timestep 0
|
||||
run 4000
|
||||
87
examples/USER/atc/two_temperature/in.cutout
Normal file
87
examples/USER/atc/two_temperature/in.cutout
Normal file
@ -0,0 +1,87 @@
|
||||
# needs description
|
||||
#AtC Two temperature Coupling
|
||||
# DESCRIPTION:
|
||||
# delete elements from the mesh
|
||||
# heating and then relaxation
|
||||
|
||||
echo both
|
||||
units metal
|
||||
variable INF equal 1000
|
||||
|
||||
variable T equal 20
|
||||
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 5.405 origin 0.25 0.25 0.25
|
||||
region FE block -8 8 -6 6 0 3
|
||||
region MD block -7 7 -6 0 0 3
|
||||
region FREE block -4 4 -6 0 0 3
|
||||
|
||||
boundary f f p
|
||||
|
||||
# create atoms
|
||||
#create_box 1 FE
|
||||
#create_atoms 1 region MD
|
||||
#group internal region FREE
|
||||
#mass 1 39.95
|
||||
#read_data cutout.data
|
||||
#pair_coeff * * .238 3.405 13.5
|
||||
#velocity internal create 40 87287 mom yes loop geom
|
||||
#fix NVE internal nve
|
||||
#thermo 100
|
||||
#dump CONFIG all atom 100 cutout.dump
|
||||
##run 1000
|
||||
#unfix NVE
|
||||
#write_restart cutout.rst
|
||||
|
||||
pair_style lj/cut 13.5
|
||||
read_data cutout.data
|
||||
group internal region FREE
|
||||
group ghost subtract all internal
|
||||
|
||||
timestep 0.002
|
||||
thermo 20
|
||||
|
||||
# allow initial state to relax
|
||||
fix NVT internal nvt temp $T $T 10 drag 0.2
|
||||
fix RESCALE internal temp/rescale 25 $T $T 0.05 1.0
|
||||
run 200
|
||||
unfix RESCALE
|
||||
run 800
|
||||
unfix NVT
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc two_temperature Ar_ttm.mat
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 8 6 1 FE f f p
|
||||
|
||||
fix_modify AtC mesh create_elementset wire -4 4 -INF 0 -INF INF
|
||||
fix_modify AtC mesh create_nodeset gap -4 4 -0 INF -INF INF
|
||||
fix_modify AtC mesh create_elementset gap -4 4 -0 INF -INF INF
|
||||
fix_modify AtC mesh delete_elements gap
|
||||
|
||||
fix_modify AtC mesh create_faceset bndy box -4 4 -INF 0 -INF INF
|
||||
fix_modify AtC control thermal flux faceset bndy
|
||||
|
||||
# fix a temperature
|
||||
fix_modify AtC initial temperature all 20.0
|
||||
fix_modify AtC initial electron_temperature all 30.0
|
||||
fix_modify AtC initial temperature gap 0.0
|
||||
|
||||
# relaxation
|
||||
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
|
||||
fix_modify AtC output cutoutFE 10 text
|
||||
fix_modify AtC extrinsic electron_integration implicit
|
||||
|
||||
# heating
|
||||
fix_modify AtC mesh create_nodeset lbc -8 -8 -INF INF -INF INF
|
||||
fix_modify AtC mesh create_nodeset rbc 8 8 -INF INF -INF INF
|
||||
fix_modify AtC fix electron_temperature lbc 20.
|
||||
fix_modify AtC fix electron_temperature rbc 20.
|
||||
fix_modify AtC source electron_temperature wire 0.001
|
||||
run 200
|
||||
|
||||
# relaxation
|
||||
fix_modify AtC remove_source electron_temperature wire
|
||||
run 200
|
||||
94
examples/USER/atc/two_temperature/in.gaussianIC_ttm
Normal file
94
examples/USER/atc/two_temperature/in.gaussianIC_ttm
Normal file
@ -0,0 +1,94 @@
|
||||
#AtC Two temperature Coupling
|
||||
# DESCRIPTION:
|
||||
# full overlap of MD and FE regions w/ free ends & lateral periodic bcs
|
||||
# initial gaussian electron temperature profile and uniform phonon temperature
|
||||
# results in fast exchange followed by slower diffusion and finally relaxation
|
||||
# to equilibrium
|
||||
#
|
||||
echo both
|
||||
units real
|
||||
atom_style atomic
|
||||
|
||||
# create domain
|
||||
#lattice type reduced density rho* = 4*(sigma/a)^3,
|
||||
# where N = 4 for fcc,
|
||||
# s = 3.405 A (Wagner)
|
||||
# a = 5.25 A (Ashcroft & Mermin, p. 70)
|
||||
# to create restart :
|
||||
# write_restart temp.bin
|
||||
# then : restart2data temp.bin temp.init
|
||||
#if {restart}
|
||||
boundary f p p
|
||||
pair_style lj/cut 13.5
|
||||
read_data temp.init
|
||||
#endif
|
||||
|
||||
lattice fcc 5.405 origin 0.25 0.25 0.25
|
||||
region feRegion block -10 10 -3 3 -3 3
|
||||
region mdRegion block -12 12 -3 3 -3 3
|
||||
region mdInternal block -10 10 -3 3 -3 3
|
||||
|
||||
|
||||
# create atoms, NOTE commented out for restart
|
||||
#if !{restart}
|
||||
#boundary f p p
|
||||
#create_box 1 mdRegion
|
||||
#create_atoms 1 region mdRegion
|
||||
#mass 1 39.95
|
||||
#pair_style lj/cut 13.5
|
||||
#pair_coeff 1 1 .238 3.405 13.5
|
||||
#velocity internal create 40 87287 mom yes loop geom
|
||||
#endif
|
||||
|
||||
# specify interal/ghost atoms
|
||||
group internal region mdInternal
|
||||
# do not define ghosts if outside fe region
|
||||
#group ghost subtract all internal
|
||||
|
||||
neighbor 5. bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc two_temperature Ar_ttm.mat
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 10 1 1 feRegion f p p
|
||||
|
||||
# fix a temperature
|
||||
fix_modify AtC fix temperature all 20.0
|
||||
fix_modify AtC initial temperature all 20.0
|
||||
fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
|
||||
fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
|
||||
|
||||
|
||||
# turn on thermostat
|
||||
fix_modify AtC extrinsic exchange off
|
||||
fix_modify AtC control thermal rescale 10
|
||||
|
||||
# equilibrate MD field
|
||||
timestep 5.0
|
||||
#timestep 0.1
|
||||
thermo 10
|
||||
#if !{restart}
|
||||
#run 1000
|
||||
#endif
|
||||
|
||||
# write restart file (for atoms)
|
||||
#if !{restart}
|
||||
#write_restart gaussianT0.dat
|
||||
#endif
|
||||
|
||||
#output
|
||||
fix_modify AtC output gaussianIC_ttmFE 10 text
|
||||
|
||||
# change thermostat
|
||||
fix_modify AtC unfix temperature all
|
||||
fix_modify AtC unfix electron_temperature all
|
||||
fix_modify AtC control thermal flux
|
||||
fix_modify AtC extrinsic exchange on
|
||||
fix_modify AtC extrinsic electron_integration explicit 10
|
||||
|
||||
# run with FE
|
||||
thermo_style custom step temp pe f_AtC[2] f_AtC[4]
|
||||
reset_timestep 0
|
||||
run 400
|
||||
61
examples/USER/atc/two_temperature/in.no_atoms
Normal file
61
examples/USER/atc/two_temperature/in.no_atoms
Normal file
@ -0,0 +1,61 @@
|
||||
# needs description
|
||||
#AtC Two temperature Coupling
|
||||
# DESCRIPTION:
|
||||
# no atoms and FE regions with periodic boundary conditions.
|
||||
# heating and then relaxation
|
||||
|
||||
echo both
|
||||
#units real
|
||||
units metal
|
||||
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 5.405 origin 0.25 0.25 0.25
|
||||
region simRegion block -14 14 -3 3 -3 3
|
||||
region feRegion block -12 12 -3 3 -3 3
|
||||
|
||||
# need to create atoms or lammps throws an error
|
||||
region mdRegion block -12 12 -3 3 -3 3
|
||||
boundary f p p
|
||||
create_box 1 mdRegion
|
||||
mass 1 39.95 # need to keep this
|
||||
atom_modify sort 0 1
|
||||
region dummyRegion block -100 -99 -1 1 -1 1
|
||||
group dummy region dummyRegion
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC dummy atc two_temperature Cu_ttm.mat
|
||||
timestep 0.002
|
||||
thermo 20
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 12 1 1 feRegion f p p
|
||||
|
||||
# fix a temperature
|
||||
fix_modify AtC initial temperature all 20.0
|
||||
#fix_modify AtC initial electron_temperature all 30.0
|
||||
fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
|
||||
|
||||
# relaxation
|
||||
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
|
||||
fix_modify AtC output no_atomsFE 10 text
|
||||
#fix_modify AtC extrinsic electron_integration subcycle 100
|
||||
fix_modify AtC extrinsic electron_integration implicit
|
||||
run 400
|
||||
|
||||
# heating
|
||||
fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF
|
||||
fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF
|
||||
fix_modify AtC fix electron_temperature lbc 20.
|
||||
fix_modify AtC fix electron_temperature rbc 20.
|
||||
#fix_modify AtC extrinsic exchange off
|
||||
#fix_modify AtC fix temperature lbc 20.
|
||||
#fix_modify AtC fix temperature rbc 20.
|
||||
#fix_modify AtC extrinsic electron_integration lockstep
|
||||
#fix_modify AtC source electron_temperature all 1000.0
|
||||
fix_modify AtC source electron_temperature all 0.521981
|
||||
run 400
|
||||
|
||||
# relaxation
|
||||
fix_modify AtC remove_source electron_temperature all
|
||||
run 400
|
||||
117
examples/USER/atc/two_temperature/in.restart
Normal file
117
examples/USER/atc/two_temperature/in.restart
Normal file
@ -0,0 +1,117 @@
|
||||
# in this example the electron temperature on the left is ramped up in time
|
||||
# and held fixed on the right. the phonon temperature is free on the left
|
||||
# and fixed and consistent with the electron temperature on the right.
|
||||
# ATC restarting is used to eliminate the need to redo the equilibration phase.
|
||||
# This benchmark tests restarting and the fractional step method with the TTM.
|
||||
#echo both
|
||||
# units
|
||||
units real
|
||||
atom_style atomic
|
||||
variable restart equal 0 # NOTE add support for ifs when we update to new lammps
|
||||
# create domain
|
||||
#lattice type reduced density rho* = 4*(sigma/a)^3,
|
||||
# where N = 4 for fcc,
|
||||
# s = 3.405 A (Wagner)
|
||||
# a = 5.25 A (Ashcroft & Mermin, p. 70)
|
||||
boundary f p p
|
||||
pair_style lj/cut 13.5
|
||||
#if "${restart}"
|
||||
#read_data atom_restart.data # NOTE reading in text atom data results in minor differences due to truncation
|
||||
#else
|
||||
read_data temp.init
|
||||
#endif
|
||||
lattice fcc 5.405 origin 0.25 0.25 0.25
|
||||
region feRegion block -14 14 -3 3 -3 3
|
||||
region mdRegion block -12 12 -3 3 -3 3
|
||||
region mdInternal block -10 10 -3 3 -3 3
|
||||
# NOTE: don't define ghosts if they are outside the feRegion
|
||||
group internal region mdInternal
|
||||
group ghost subtract all internal
|
||||
# create atoms
|
||||
#boundary f p p
|
||||
#create_box 1 mdRegion
|
||||
#create_atoms 1 region mdRegion
|
||||
#mass 1 39.95
|
||||
#pair_style lj/cut 13.5
|
||||
#pair_coeff 1 1 .238 3.405 13.5
|
||||
#velocity internal create 40 87287 mom yes loop geom
|
||||
# timestep & neighboring
|
||||
timestep 5.0
|
||||
thermo 10
|
||||
neighbor 5. bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc two_temperature Ar_ttm.mat
|
||||
fix_modify AtC boundary ghost
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 14 1 1 feRegion f p p
|
||||
fix_modify AtC time_integration fractional_step
|
||||
fix_modify AtC internal_quadrature off
|
||||
# fix initial temperatures
|
||||
fix_modify AtC initial temperature all 20
|
||||
fix_modify AtC fix temperature all 20
|
||||
fix_modify AtC initial electron_temperature all 20
|
||||
fix_modify AtC fix electron_temperature all 20
|
||||
# equilibrate MD field with rescale
|
||||
fix_modify AtC extrinsic exchange off
|
||||
fix_modify AtC control thermal rescale 10
|
||||
thermo 100
|
||||
run 1000
|
||||
|
||||
# change thermostat
|
||||
fix_modify AtC extrinsic exchange on
|
||||
fix_modify AtC unfix temperature all
|
||||
fix_modify AtC unfix electron_temperature all
|
||||
fix_modify AtC mesh create_faceset bndy box -10 10 -10 10 -10 10
|
||||
fix_modify AtC control thermal flux faceset bndy
|
||||
# add nodesets & boundary temperature controls
|
||||
# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
|
||||
# NOTE create_nodeset doesn't handle "inf"
|
||||
fix_modify AtC mesh create_nodeset lbc -14.1 -13.9 -INF INF -INF INF
|
||||
fix_modify AtC mesh create_nodeset rbc 13.9 14.1 -INF INF -INF INF
|
||||
fix_modify AtC fix electron_temperature lbc 40.
|
||||
fix_modify AtC fix electron_temperature rbc 20.
|
||||
fix_modify AtC fix temperature rbc 20.
|
||||
fix_modify AtC source electron_temperature all 9.50445e-11
|
||||
# run transient
|
||||
thermo 100
|
||||
reset_timestep 0
|
||||
run 2000
|
||||
write_restart atom_restart.bin
|
||||
fix_modify AtC write_restart atc_restart.bin
|
||||
|
||||
unfix AtC
|
||||
fix AtC internal atc two_temperature Ar_ttm.mat
|
||||
fix_modify AtC boundary ghost
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 14 1 1 feRegion f p p
|
||||
fix_modify AtC time_integration fractional_step
|
||||
fix_modify AtC internal_quadrature off
|
||||
# fix initial temperatures
|
||||
fix_modify AtC initial temperature all 20
|
||||
fix_modify AtC initial electron_temperature all 20
|
||||
# change thermostat
|
||||
fix_modify AtC mesh create_faceset bndy box -10 10 -10 10 -10 10
|
||||
fix_modify AtC control thermal flux faceset bndy
|
||||
# add nodesets & boundary temperature controls
|
||||
# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
|
||||
# NOTE create_nodeset doesn't handle "inf"
|
||||
fix_modify AtC mesh create_nodeset lbc -14.1 -13.9 -INF INF -INF INF
|
||||
fix_modify AtC mesh create_nodeset rbc 13.9 14.1 -INF INF -INF INF
|
||||
fix_modify AtC fix electron_temperature lbc 40.
|
||||
fix_modify AtC fix electron_temperature rbc 20.
|
||||
fix_modify AtC fix temperature rbc 20.
|
||||
fix_modify AtC source electron_temperature all 9.50445e-11
|
||||
# read in reference positions
|
||||
fix_modify AtC reset_atomic_reference_positions temp.init
|
||||
fix_modify AtC consistent_fe_initialization on
|
||||
# output filename frequency [text output]
|
||||
fix_modify AtC output restartFE 100 text
|
||||
# ATC restart command
|
||||
fix_modify AtC read_restart atc_restart.bin
|
||||
|
||||
# run to steady state
|
||||
thermo 100
|
||||
reset_timestep 0
|
||||
fix_modify AtC reset_time
|
||||
run 2000
|
||||
66
examples/USER/atc/two_temperature/in.uniform_exchange
Normal file
66
examples/USER/atc/two_temperature/in.uniform_exchange
Normal file
@ -0,0 +1,66 @@
|
||||
#AtC Two temperature Coupling
|
||||
# DESCRIPTION:
|
||||
# full overlap of MD and FE regions with full periodic boundary conditions.
|
||||
# initial electron and phonon temperatures are different and then allowed to
|
||||
# relax.
|
||||
#
|
||||
|
||||
units real
|
||||
atom_style atomic
|
||||
boundary p p p
|
||||
|
||||
# create domain
|
||||
#lattice type reduced density rho* = 4*(sigma/a)^3,
|
||||
# where N = 4 for fcc,
|
||||
# s = 3.405 A (Wagner)
|
||||
# a = 5.25 A (Ashcroft & Mermin, p. 70)
|
||||
lattice fcc 5.405 origin 0.25 0.25 0.25
|
||||
|
||||
pair_style lj/cut 13.5
|
||||
|
||||
read_data uniform_exchange_init.data
|
||||
|
||||
region simRegion block -12 12 -3 3 -3 3
|
||||
region feRegion block -12 12 -3 3 -3 3
|
||||
|
||||
# create atoms
|
||||
region mdRegion block -12 12 -3 3 -3 3
|
||||
|
||||
# specify interal/ghost atoms
|
||||
region mdInternal block -12 12 -3 3 -3 3
|
||||
group internal region mdInternal
|
||||
|
||||
neighbor 5. bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc two_temperature Ar_ttm.mat
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 4 1 1 feRegion p p p
|
||||
|
||||
# fix a temperature
|
||||
fix_modify AtC fix temperature all 20.0
|
||||
fix_modify AtC fix electron_temperature all 30.0
|
||||
|
||||
timestep 5.0
|
||||
|
||||
# output
|
||||
thermo_style custom step pe temp f_AtC[2] f_AtC[4]
|
||||
thermo 10
|
||||
|
||||
# equilibrate MD field
|
||||
fix_modify AtC control thermal rescale 13
|
||||
run 500
|
||||
|
||||
# relax
|
||||
fix_modify AtC output uniform_exchangeFE 100 text
|
||||
fix_modify AtC filter type exponential
|
||||
fix_modify AtC filter scale 5.0e2
|
||||
fix_modify AtC filter on
|
||||
fix_modify AtC unfix temperature all
|
||||
fix_modify AtC unfix electron_temperature all
|
||||
fix_modify AtC control thermal flux
|
||||
|
||||
# run with FE
|
||||
run 5000
|
||||
53
examples/USER/atc/two_temperature/in.uniform_heating
Normal file
53
examples/USER/atc/two_temperature/in.uniform_heating
Normal file
@ -0,0 +1,53 @@
|
||||
# needs description
|
||||
#AtC Thermal Coupling
|
||||
echo both
|
||||
units real
|
||||
atom_style atomic
|
||||
boundary f p p
|
||||
# create domain
|
||||
#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
|
||||
pair_style lj/cut 13.5
|
||||
read_data uniform_heating_init.data
|
||||
lattice fcc 5.405 origin 0.25 0.25 0.25
|
||||
region mdRegion block -8 8 -3 3 -3 3
|
||||
region mdInternal block -6 6 -3 3 -3 3
|
||||
group internal region mdInternal
|
||||
neighbor 5. bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc two_temperature Ar_ttm.mat
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 6 1 1 mdInternal f p p
|
||||
fix_modify AtC internal_quadrature on
|
||||
# fix a temperature
|
||||
fix_modify AtC initial temperature all 20.
|
||||
fix_modify AtC fix temperature all 20.
|
||||
fix_modify AtC initial electron_temperature all 20.
|
||||
fix_modify AtC fix electron_temperature all 20.
|
||||
# turn on thermostat
|
||||
fix_modify AtC control thermal rescale 10
|
||||
# output
|
||||
thermo_style custom step cpu pe etotal temp f_AtC[1] f_AtC[2]
|
||||
thermo 100
|
||||
log uniform_heating.log
|
||||
# make thermo output the correct temperature by removing ghost dof
|
||||
# variable xdof equal 3*count(ghost)
|
||||
# compute_modify thermo_temp extra ${xdof}
|
||||
# equilibrate MD field
|
||||
timestep 5
|
||||
run 400
|
||||
# change thermostat
|
||||
fix_modify AtC output uniform_heatingFE 100 text
|
||||
fix_modify AtC unfix temperature all
|
||||
fix_modify AtC control thermal flux
|
||||
# fix boundary
|
||||
fix_modify AtC mesh create_nodeset lbc -6.1 -5.9 -INF INF -INF INF
|
||||
fix_modify AtC fix temperature lbc 20.
|
||||
fix_modify AtC mesh create_nodeset rbc 5.9 6.1 -INF INF -INF INF
|
||||
fix_modify AtC fix temperature rbc 20.
|
||||
# add source
|
||||
#fix_modify AtC source temperature all 0.01
|
||||
fix_modify AtC source temperature all 6.3363e-10
|
||||
# run with FE
|
||||
reset_timestep 0
|
||||
run 1000
|
||||
202
examples/USER/atc/two_temperature/no_atoms.screen
Normal file
202
examples/USER/atc/two_temperature/no_atoms.screen
Normal file
@ -0,0 +1,202 @@
|
||||
LAMMPS (14 Aug 2013)
|
||||
#units real
|
||||
units metal
|
||||
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 5.405 origin 0.25 0.25 0.25
|
||||
Lattice spacing in x,y,z = 5.405 5.405 5.405
|
||||
region simRegion block -14 14 -3 3 -3 3
|
||||
region feRegion block -12 12 -3 3 -3 3
|
||||
|
||||
# need to create atoms or lammps throws an error
|
||||
region mdRegion block -12 12 -3 3 -3 3
|
||||
boundary f p p
|
||||
create_box 1 mdRegion
|
||||
Created orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
mass 1 39.95 # need to keep this
|
||||
atom_modify sort 0 1
|
||||
region dummyRegion block -100 -99 -1 1 -1 1
|
||||
group dummy region dummyRegion
|
||||
0 atoms in group dummy
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC dummy atc two_temperature Cu_ttm.mat
|
||||
ATC: constructing two_temperature coupling with parameter file Cu_ttm.mat
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
ATC: 1 materials defined from Cu_ttm.mat
|
||||
ATC: creating two_temperature extrinsic model
|
||||
ATC: 1 materials defined from Cu_ttm.mat
|
||||
timestep 0.002
|
||||
thermo 20
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 12 1 1 feRegion f p p
|
||||
ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements
|
||||
|
||||
# fix a temperature
|
||||
fix_modify AtC initial temperature all 20.0
|
||||
#fix_modify AtC initial electron_temperature all 30.0
|
||||
fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
|
||||
|
||||
# relaxation
|
||||
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
|
||||
fix_modify AtC output no_atomsFE 10 text
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
#fix_modify AtC extrinsic electron_integration subcycle 100
|
||||
fix_modify AtC extrinsic electron_integration implicit
|
||||
run 400
|
||||
Setting up run ...
|
||||
Memory usage per processor = 0.432198 Mbytes
|
||||
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
|
||||
0 0 59.94586 20 1.7847722 21.567177
|
||||
20 0.51286197 59.95972 20.00454 1.770575 21.52456
|
||||
40 3.5349412 59.97247 20.008795 1.7578608 21.370605
|
||||
60 5.626349 59.983888 20.012606 1.7464745 21.232182
|
||||
80 5.8213 59.994113 20.016019 1.7362775 21.108216
|
||||
100 6.004406 60.00327 20.019076 1.7271457 20.997198
|
||||
120 6.1875122 60.01147 20.021814 1.7189676 20.897776
|
||||
140 6.3812881 60.018815 20.024266 1.7116438 20.808739
|
||||
160 7.63975 60.025391 20.026462 1.7050849 20.729002
|
||||
180 8.937978 60.031281 20.028429 1.6992111 20.657594
|
||||
200 9.1152291 60.036556 20.030191 1.6939509 20.593644
|
||||
220 9.2659261 60.04128 20.031768 1.6892401 20.536374
|
||||
240 9.351284 60.045511 20.033181 1.6850213 20.485086
|
||||
260 9.5723131 60.049299 20.034447 1.6812432 20.439154
|
||||
280 9.656342 60.052692 20.035581 1.6778597 20.398021
|
||||
300 9.7407582 60.05573 20.036596 1.6748297 20.361184
|
||||
320 9.8237951 60.058451 20.037506 1.6721161 20.328194
|
||||
340 9.9057951 60.060888 20.03832 1.6696859 20.298651
|
||||
360 9.9871891 60.063071 20.03905 1.6675096 20.272193
|
||||
380 10.070899 60.065025 20.039703 1.6655606 20.248499
|
||||
400 10.151502 60.066775 20.040289 1.6638152 20.227279
|
||||
Loop time of 10.1472 on 4 procs for 400 steps with 0 atoms
|
||||
|
||||
Pair time (%) = 0 (0)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000468552 (0.00461755)
|
||||
Outpt time (%) = 0.038277 (0.377217)
|
||||
Other time (%) = 10.1085 (99.6182)
|
||||
|
||||
Nlocal: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 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: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
# heating
|
||||
fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF
|
||||
ATC: created nodeset lbc with 1 nodes
|
||||
fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF
|
||||
ATC: created nodeset rbc with 1 nodes
|
||||
fix_modify AtC fix electron_temperature lbc 20.
|
||||
fix_modify AtC fix electron_temperature rbc 20.
|
||||
#fix_modify AtC extrinsic exchange off
|
||||
#fix_modify AtC fix temperature lbc 20.
|
||||
#fix_modify AtC fix temperature rbc 20.
|
||||
#fix_modify AtC extrinsic electron_integration lockstep
|
||||
#fix_modify AtC source electron_temperature all 1000.0
|
||||
fix_modify AtC source electron_temperature all 0.521981
|
||||
run 400
|
||||
Setting up run ...
|
||||
Memory usage per processor = 0.432198 Mbytes
|
||||
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
|
||||
400 0 60.066775 20.040289 1.6638152 20.227279
|
||||
420 0.09581995 60.074057 20.042563 1.7526734 21.206964
|
||||
440 0.19161606 60.08642 20.046435 1.7697616 21.398727
|
||||
460 0.28751802 60.099602 20.050578 1.7726213 21.43082
|
||||
480 0.38343 60.112889 20.054768 1.7731138 21.436346
|
||||
500 0.4793241 60.126162 20.058968 1.7732124 21.437452
|
||||
520 0.57561994 60.139402 20.063168 1.7732452 21.437821
|
||||
540 0.67192292 60.152606 20.067367 1.773267 21.438066
|
||||
560 0.76804209 60.165773 20.071564 1.7732869 21.438289
|
||||
580 0.86413407 60.178904 20.075757 1.7733063 21.438507
|
||||
600 0.96042204 60.191997 20.079946 1.7733256 21.438723
|
||||
620 1.0565081 60.205055 20.084131 1.7733447 21.438937
|
||||
640 1.152534 60.218075 20.08831 1.7733637 21.43915
|
||||
660 1.248451 60.23106 20.092484 1.7733825 21.439362
|
||||
680 1.34378 60.244008 20.096653 1.7734013 21.439572
|
||||
700 1.439183 60.256919 20.100815 1.7734199 21.439781
|
||||
720 1.533103 60.269795 20.10497 1.7734384 21.439989
|
||||
740 1.6269159 60.282635 20.109119 1.7734568 21.440195
|
||||
760 1.720458 60.295439 20.11326 1.7734751 21.4404
|
||||
780 1.8143139 60.308207 20.117395 1.7734932 21.440604
|
||||
800 1.9079239 60.320939 20.121522 1.7735113 21.440807
|
||||
Loop time of 1.90864 on 4 procs for 400 steps with 0 atoms
|
||||
|
||||
Pair time (%) = 0 (0)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000290334 (0.0152116)
|
||||
Outpt time (%) = 0.0181738 (0.952187)
|
||||
Other time (%) = 1.89018 (99.0326)
|
||||
|
||||
Nlocal: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 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: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
# relaxation
|
||||
fix_modify AtC remove_source electron_temperature all
|
||||
run 400
|
||||
Setting up run ...
|
||||
Memory usage per processor = 0.432198 Mbytes
|
||||
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
|
||||
800 0 60.320939 20.121522 1.7735113 21.440807
|
||||
820 0.094663858 60.326208 20.123317 1.6666305 20.24139
|
||||
840 0.19028497 60.326191 20.123452 1.6491438 20.045155
|
||||
860 0.28605103 60.325301 20.123302 1.6462322 20.012481
|
||||
880 0.38183498 60.324267 20.123096 1.6457454 20.007018
|
||||
900 0.47761798 60.323212 20.122873 1.6456621 20.006083
|
||||
920 0.57323003 60.322156 20.122641 1.6456459 20.005902
|
||||
940 0.66837287 60.321102 20.122402 1.645641 20.005846
|
||||
960 0.76329494 60.320051 20.122158 1.645638 20.005813
|
||||
980 0.85846591 60.319003 20.121908 1.6456354 20.005783
|
||||
1000 0.95354199 60.317957 20.121654 1.6456328 20.005754
|
||||
1020 1.0488029 60.316914 20.121396 1.6456303 20.005726
|
||||
1040 1.144012 60.315874 20.121135 1.6456279 20.005699
|
||||
1060 1.2391 60.314837 20.120871 1.6456255 20.005672
|
||||
1080 1.3342969 60.313803 20.120603 1.6456231 20.005645
|
||||
1100 1.429821 60.312771 20.120334 1.6456208 20.005619
|
||||
1120 1.525784 60.311742 20.120061 1.6456185 20.005593
|
||||
1140 1.6198239 60.310716 20.119787 1.6456162 20.005568
|
||||
1160 1.713886 60.309693 20.119511 1.645614 20.005543
|
||||
1180 1.8080029 60.308673 20.119234 1.6456118 20.005519
|
||||
1200 1.9020278 60.307655 20.118954 1.6456097 20.005495
|
||||
Loop time of 1.90272 on 4 procs for 400 steps with 0 atoms
|
||||
|
||||
Pair time (%) = 0 (0)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000293195 (0.0154092)
|
||||
Outpt time (%) = 0.0181384 (0.953286)
|
||||
Other time (%) = 1.88429 (99.0313)
|
||||
|
||||
Nlocal: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 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: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
158
examples/USER/atc/two_temperature/restart.screen
Normal file
158
examples/USER/atc/two_temperature/restart.screen
Normal file
@ -0,0 +1,158 @@
|
||||
LAMMPS (14 Aug 2013)
|
||||
Reading data file ...
|
||||
orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
3456 atoms
|
||||
3456 velocities
|
||||
Lattice spacing in x,y,z = 5.405 5.405 5.405
|
||||
2880 atoms in group internal
|
||||
576 atoms in group ghost
|
||||
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
ATC: 2 materials defined from Ar_ttm.mat
|
||||
ATC: creating two_temperature extrinsic model
|
||||
ATC: 2 materials defined from Ar_ttm.mat
|
||||
ATC: created uniform mesh with 60 nodes, 15 unique nodes, and 14 elements
|
||||
Setting up run ...
|
||||
Memory usage per processor = 97.9907 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 16.671491 -6505.7593 0 -6334.0647 -1236.2423
|
||||
100 16.671491 -6501.3833 0 -6329.6886 -1223.1536
|
||||
200 16.671491 -6500.6894 0 -6328.9948 -1219.3362
|
||||
300 16.671491 -6503.1069 0 -6331.4122 -1227.3602
|
||||
400 16.671491 -6500.6574 0 -6328.9628 -1220.86
|
||||
500 16.671491 -6502.4882 0 -6330.7935 -1225.3148
|
||||
600 16.671491 -6505.0003 0 -6333.3057 -1232.9704
|
||||
700 16.671491 -6501.3022 0 -6329.6075 -1221.089
|
||||
800 16.671491 -6503.8814 0 -6332.1868 -1228.9533
|
||||
900 16.671491 -6505.846 0 -6334.1514 -1235.4657
|
||||
1000 16.671491 -6504.4261 0 -6332.7314 -1231.2716
|
||||
Loop time of 37.7773 on 4 procs for 1000 steps with 3456 atoms
|
||||
|
||||
Pair time (%) = 10.8992 (28.8511)
|
||||
Neigh time (%) = 4.99517 (13.2227)
|
||||
Comm time (%) = 6.46988 (17.1264)
|
||||
Outpt time (%) = 0.0506067 (0.13396)
|
||||
Other time (%) = 15.3625 (40.6659)
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6741 ave 7924 max 5558 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 273177 ave 289116 max 257307 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 546354 ave 576160 max 516664 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2185418
|
||||
Ave neighs/atom = 632.355
|
||||
Neighbor list builds = 100
|
||||
Dangerous builds = 0
|
||||
ATC: created faceset bndy with 2 faces
|
||||
ATC: created nodeset lbc with 1 nodes
|
||||
ATC: created nodeset rbc with 1 nodes
|
||||
Setting up run ...
|
||||
Memory usage per processor = 102.974 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 16.671491 -6504.4261 0 -6332.7314 -1231.2716
|
||||
100 16.530548 -6502.2979 0 -6332.0547 -1225.9982
|
||||
200 16.768382 -6503.3792 0 -6330.6867 -1227.3237
|
||||
300 16.645261 -6500.2867 0 -6328.8622 -1218.8568
|
||||
400 16.895022 -6499.7419 0 -6325.7451 -1218.3147
|
||||
500 17.025324 -6497.5028 0 -6322.1641 -1209.3964
|
||||
600 17.357415 -6496.5551 0 -6317.7963 -1206.7087
|
||||
700 17.318832 -6491.6971 0 -6313.3357 -1193.3844
|
||||
800 17.899936 -6492.264 0 -6307.9179 -1191.1732
|
||||
900 18.450923 -6492.0033 0 -6301.9828 -1190.2234
|
||||
1000 18.293629 -6484.9144 0 -6296.5138 -1169.3319
|
||||
1100 18.566253 -6481.8954 0 -6290.6872 -1161.7547
|
||||
1200 18.884588 -6479.22 0 -6284.7334 -1152.6827
|
||||
1300 19.428205 -6477.9973 0 -6277.9121 -1147.8183
|
||||
1400 19.653142 -6473.9811 0 -6271.5793 -1136.5497
|
||||
1500 19.9352 -6470.4382 0 -6265.1316 -1122.9541
|
||||
1600 20.587115 -6470.6124 0 -6258.5919 -1122.3456
|
||||
1700 20.433936 -6462.792 0 -6252.349 -1100.3298
|
||||
1800 21.314998 -6465.4549 0 -6245.9382 -1104.9574
|
||||
1900 21.353208 -6458.9075 0 -6238.9973 -1085.5335
|
||||
2000 21.394021 -6453.327 0 -6232.9964 -1069.954
|
||||
Loop time of 235.783 on 4 procs for 2000 steps with 3456 atoms
|
||||
|
||||
Pair time (%) = 26.6899 (11.3197)
|
||||
Neigh time (%) = 13.9674 (5.92386)
|
||||
Comm time (%) = 42.2094 (17.9018)
|
||||
Outpt time (%) = 0.572407 (0.242769)
|
||||
Other time (%) = 152.344 (64.6118)
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6741 ave 7924 max 5558 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 272686 ave 287488 max 257348 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 545372 ave 575305 max 514897 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2181486
|
||||
Ave neighs/atom = 631.217
|
||||
Neighbor list builds = 200
|
||||
Dangerous builds = 0
|
||||
System init for write_restart ...
|
||||
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
ATC: 2 materials defined from Ar_ttm.mat
|
||||
ATC: creating two_temperature extrinsic model
|
||||
ATC: 2 materials defined from Ar_ttm.mat
|
||||
ATC: created uniform mesh with 60 nodes, 15 unique nodes, and 14 elements
|
||||
ATC: created faceset bndy with 2 faces
|
||||
ATC: created nodeset lbc with 1 nodes
|
||||
ATC: created nodeset rbc with 1 nodes
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
Setting up run ...
|
||||
ATC: P0, found 3456 atoms in reference file
|
||||
ATC: P0, read 3456 reference positions
|
||||
Memory usage per processor = 102.974 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 21.394021 -6453.327 0 -6232.9964 -1069.954
|
||||
100 21.611528 -6449.5788 0 -6227.0081 -1058.3224
|
||||
200 21.976031 -6447.3787 0 -6221.0542 -1050.4447
|
||||
300 22.453535 -6446.5516 0 -6215.3094 -1047.2794
|
||||
400 23.061538 -6447.4669 0 -6209.9631 -1048.3359
|
||||
500 23.0435 -6441.8867 0 -6204.5687 -1031.0775
|
||||
600 23.434674 -6439.8253 0 -6198.4787 -1023.8681
|
||||
700 23.661242 -6436.051 0 -6192.371 -1012.9536
|
||||
800 23.855535 -6432.3914 0 -6186.7104 -1002.6094
|
||||
900 24.57972 -6434.1846 0 -6181.0454 -1005.6096
|
||||
1000 24.591901 -6427.6437 0 -6174.3791 -986.79755
|
||||
1100 24.564542 -6420.9496 0 -6167.9668 -967.60512
|
||||
1200 25.124526 -6420.7193 0 -6161.9694 -965.13516
|
||||
1300 25.451194 -6418.1572 0 -6156.043 -957.51898
|
||||
1400 25.392119 -6411.6404 0 -6150.1346 -940.17651
|
||||
1500 25.941448 -6411.8573 0 -6144.6941 -937.00901
|
||||
1600 26.068719 -6407.9609 0 -6139.4871 -925.02968
|
||||
1700 26.556302 -6407.3907 0 -6133.8954 -921.78016
|
||||
1800 27.343301 -6410.2665 0 -6128.6661 -928.15556
|
||||
1900 27.586019 -6407.6536 0 -6123.5535 -917.44798
|
||||
2000 27.450662 -6401.9839 0 -6119.2778 -903.28749
|
||||
Loop time of 65.9952 on 4 procs for 2000 steps with 3456 atoms
|
||||
|
||||
Pair time (%) = 19.756 (29.9355)
|
||||
Neigh time (%) = 8.36309 (12.6723)
|
||||
Comm time (%) = 7.43406 (11.2645)
|
||||
Outpt time (%) = 0.0658885 (0.0998383)
|
||||
Other time (%) = 30.3762 (46.0278)
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6741 ave 7924 max 5558 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 272377 ave 288250 max 256633 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 544754 ave 574451 max 514186 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2179016
|
||||
Ave neighs/atom = 630.502
|
||||
Neighbor list builds = 200
|
||||
Dangerous builds = 0
|
||||
617
examples/USER/atc/two_temperature/uniform_exchange.screen
Normal file
617
examples/USER/atc/two_temperature/uniform_exchange.screen
Normal file
@ -0,0 +1,617 @@
|
||||
LAMMPS (14 Aug 2013)
|
||||
Lattice spacing in x,y,z = 5.405 5.405 5.405
|
||||
Reading data file ...
|
||||
orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
3456 atoms
|
||||
3456 velocities
|
||||
3456 atoms in group internal
|
||||
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
ATC: 2 materials defined from Ar_ttm.mat
|
||||
ATC: creating two_temperature extrinsic model
|
||||
ATC: 2 materials defined from Ar_ttm.mat
|
||||
ATC: created uniform mesh with 20 nodes, 4 unique nodes, and 4 elements
|
||||
Setting up run ...
|
||||
Memory usage per processor = 55.3317 Mbytes
|
||||
Step PotEng Temp AtC[2] AtC[4]
|
||||
0 -6783.1469 40 20 30
|
||||
10 -6735.22 35.347373 20 30
|
||||
20 -6638.0676 13.590854 20 30
|
||||
30 -6546.9613 16.073857 20 30
|
||||
40 -6490.431 19.681958 20 30
|
||||
50 -6479.6344 18.576331 20 30
|
||||
60 -6478.1607 19.820313 20 30
|
||||
70 -6466.4024 19.347063 20 30
|
||||
80 -6460.4965 20.043544 20 30
|
||||
90 -6475.7847 21.525054 20 30
|
||||
100 -6506.4571 22.734929 20 30
|
||||
110 -6537.5028 21.72233 20 30
|
||||
120 -6560.5557 20.545507 20 30
|
||||
130 -6574.1125 20.005789 20 30
|
||||
140 -6580.4816 20.638888 20 30
|
||||
150 -6583.1325 20.170952 20 30
|
||||
160 -6585.5219 20.117764 20 30
|
||||
170 -6590.0974 20.060397 20 30
|
||||
180 -6596.3875 20.679965 20 30
|
||||
190 -6600.9942 20.347234 20 30
|
||||
200 -6601.4311 19.975895 20 30
|
||||
210 -6598.8067 19.945866 20 30
|
||||
220 -6595.9852 19.679031 20 30
|
||||
230 -6595.1077 19.944269 20 30
|
||||
240 -6595.9943 20.070388 20 30
|
||||
250 -6596.6556 20.011201 20 30
|
||||
260 -6595.7678 20.005789 20 30
|
||||
270 -6593.2664 19.759981 20 30
|
||||
280 -6589.8904 19.770089 20 30
|
||||
290 -6586.5561 19.876762 20 30
|
||||
300 -6583.355 19.976674 20 30
|
||||
310 -6580.8402 19.728887 20 30
|
||||
320 -6579.781 19.931828 20 30
|
||||
330 -6579.6954 20.004298 20 30
|
||||
340 -6579.3344 19.991891 20 30
|
||||
350 -6577.9943 19.863213 20 30
|
||||
360 -6576.2366 19.850666 20 30
|
||||
370 -6575.6064 19.992817 20 30
|
||||
380 -6577.2176 20.076185 20 30
|
||||
390 -6580.379 20.005789 20 30
|
||||
400 -6584.1107 20.372789 20 30
|
||||
410 -6587.9805 20.271504 20 30
|
||||
420 -6590.8266 20.093685 20 30
|
||||
430 -6591.9592 20.011482 20 30
|
||||
440 -6592.611 20.077122 20 30
|
||||
450 -6593.5045 20.07691 20 30
|
||||
460 -6593.8748 20.010686 20 30
|
||||
470 -6593.217 19.98456 20 30
|
||||
480 -6591.7933 19.843386 20 30
|
||||
490 -6589.9573 19.837677 20 30
|
||||
500 -6587.2689 19.832888 20 30
|
||||
Loop time of 15.8836 on 4 procs for 500 steps with 3456 atoms
|
||||
|
||||
Pair time (%) = 6.08595 (38.316)
|
||||
Neigh time (%) = 2.65869 (16.7386)
|
||||
Comm time (%) = 1.88057 (11.8397)
|
||||
Outpt time (%) = 0.146439 (0.921951)
|
||||
Other time (%) = 5.11194 (32.1838)
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7924 ave 7924 max 7924 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 287824 ave 289277 max 286558 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
FullNghs: 575647 ave 575980 max 575238 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 2302588
|
||||
Ave neighs/atom = 666.258
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
Setting up run ...
|
||||
Memory usage per processor = 57.6419 Mbytes
|
||||
Step PotEng Temp AtC[2] AtC[4]
|
||||
500 -6587.2689 19.832888 20 30
|
||||
510 -6583.6679 19.63388 19.99067 29.921403
|
||||
520 -6580.4044 19.465899 19.964127 29.843272
|
||||
530 -6578.0632 19.385556 19.929008 29.765503
|
||||
540 -6576.7688 19.408521 19.894578 29.688066
|
||||
550 -6577.5441 19.634385 19.875757 29.611022
|
||||
560 -6580.0311 20.033796 19.890374 29.53457
|
||||
570 -6582.692 20.453288 19.943612 29.459004
|
||||
580 -6584.4988 20.792548 20.027892 29.384591
|
||||
590 -6584.8106 20.986315 20.129173 29.311509
|
||||
600 -6583.0642 20.973002 20.22873 29.239803
|
||||
610 -6579.3187 20.764597 20.306625 29.16936
|
||||
620 -6575.2098 20.510314 20.35374 29.099949
|
||||
630 -6571.8246 20.325665 20.375584 29.031339
|
||||
640 -6569.5494 20.242631 20.383183 28.96337
|
||||
650 -6568.5339 20.279067 20.388292 28.895976
|
||||
660 -6569.1807 20.481136 20.404722 28.82919
|
||||
670 -6571.8804 20.888192 20.449466 28.763169
|
||||
680 -6575.8853 21.427509 20.536803 28.698198
|
||||
690 -6578.9633 21.878187 20.664173 28.634605
|
||||
700 -6578.9118 22.022487 20.807267 28.572603
|
||||
710 -6575.3783 21.818746 20.931312 28.51215
|
||||
720 -6570.6353 21.492478 21.01549 28.452979
|
||||
730 -6567.3963 21.301194 21.066664 28.39478
|
||||
740 -6566.2643 21.309502 21.105617 28.337373
|
||||
750 -6566.5396 21.457095 21.149722 28.280738
|
||||
760 -6567.3538 21.656065 21.206898 28.224948
|
||||
770 -6568.3366 21.872174 21.278393 28.170108
|
||||
780 -6569.7079 22.12702 21.365289 28.116326
|
||||
790 -6571.8911 22.460621 21.472163 28.063731
|
||||
800 -6573.915 22.778466 21.601239 28.012488
|
||||
810 -6573.25 22.833553 21.736319 27.962706
|
||||
820 -6568.3888 22.472517 21.841823 27.914274
|
||||
830 -6561.7616 21.926654 21.890086 27.866811
|
||||
840 -6557.7119 21.62264 21.892222 27.81988
|
||||
850 -6557.6645 21.705712 21.886316 27.773274
|
||||
860 -6559.1067 21.93811 21.89967 27.727064
|
||||
870 -6558.3139 21.958481 21.924594 27.681388
|
||||
880 -6555.286 21.75308 21.935246 27.636218
|
||||
890 -6553.5069 21.670604 21.929199 27.591405
|
||||
900 -6554.6754 21.87395 21.931289 27.546912
|
||||
910 -6557.3535 22.227867 21.961833 27.502902
|
||||
920 -6559.804 22.562978 22.023052 27.459614
|
||||
930 -6561.1035 22.790271 22.104812 27.417244
|
||||
940 -6561.0754 22.886975 22.193563 27.375888
|
||||
950 -6559.6583 22.843875 22.275637 27.335535
|
||||
960 -6557.4925 22.726412 22.340854 27.296074
|
||||
970 -6556.6435 22.73524 22.393663 27.257372
|
||||
980 -6558.3713 22.994522 22.455738 27.219413
|
||||
990 -6560.8396 23.32597 22.542517 27.182345
|
||||
1000 -6561.3932 23.466887 22.643975 27.146328
|
||||
1010 -6558.92 23.310436 22.733471 27.111357
|
||||
1020 -6554.7313 22.978867 22.788548 27.077224
|
||||
1030 -6551.9728 22.778202 22.811405 27.043641
|
||||
1040 -6552.7121 22.918293 22.830752 27.010464
|
||||
1050 -6555.4108 23.255183 22.874224 26.977793
|
||||
1060 -6557.2332 23.507032 22.942583 26.945836
|
||||
1070 -6557.3475 23.592787 23.019287 26.914715
|
||||
1080 -6556.597 23.589642 23.091387 26.884426
|
||||
1090 -6555.4951 23.5485 23.154448 26.854904
|
||||
1100 -6553.7313 23.441062 23.204214 26.826055
|
||||
1110 -6551.9517 23.328444 23.237874 26.797754
|
||||
1120 -6551.0782 23.301201 23.26207 26.769892
|
||||
1130 -6550.2773 23.281685 23.282808 26.742424
|
||||
1140 -6549.0221 23.216408 23.297021 26.715309
|
||||
1150 -6547.9388 23.165836 23.304078 26.688486
|
||||
1160 -6547.5388 23.179809 23.308483 26.661913
|
||||
1170 -6549.0771 23.386391 23.322795 26.635614
|
||||
1180 -6552.9501 23.822462 23.368331 26.609757
|
||||
1190 -6556.3527 24.216022 23.451529 26.584629
|
||||
1200 -6556.0233 24.248397 23.546626 26.56043
|
||||
1210 -6551.6739 23.885281 23.613811 26.53707
|
||||
1220 -6546.3396 23.413344 23.631352 26.51421
|
||||
1230 -6543.8694 23.21436 23.6148 26.491499
|
||||
1240 -6545.2248 23.388954 23.60111 26.468824
|
||||
1250 -6548.9978 23.804747 23.619657 26.446347
|
||||
1260 -6552.0331 24.153533 23.675151 26.42436
|
||||
1270 -6551.2447 24.13061 23.740189 26.403048
|
||||
1280 -6546.9418 23.761463 23.77674 26.382311
|
||||
1290 -6543.2503 23.442361 23.773669 26.361846
|
||||
1300 -6544.0697 23.560895 23.762296 26.341452
|
||||
1310 -6548.1889 24.004974 23.783494 26.321251
|
||||
1320 -6550.8691 24.316798 23.840927 26.301545
|
||||
1330 -6550.16 24.296092 23.904741 26.282495
|
||||
1340 -6547.5804 24.091394 23.948994 26.264021
|
||||
1350 -6545.5875 23.937077 23.970706 26.245937
|
||||
1360 -6545.7935 23.992777 23.986104 26.228124
|
||||
1370 -6547.9636 24.244838 24.016755 26.210627
|
||||
1380 -6550.0271 24.487952 24.069589 26.193606
|
||||
1390 -6550.748 24.602182 24.133807 26.177193
|
||||
1400 -6549.5567 24.526749 24.193782 26.161407
|
||||
1410 -6545.7348 24.189057 24.226461 26.146114
|
||||
1420 -6541.8049 23.835114 24.220739 26.131029
|
||||
1430 -6539.7085 23.656301 24.190819 26.115899
|
||||
1440 -6539.9558 23.705239 24.158333 26.100628
|
||||
1450 -6542.6224 23.996104 24.146799 26.085297
|
||||
1460 -6546.255 24.38639 24.170746 26.070146
|
||||
1470 -6548.5015 24.643848 24.224187 26.055442
|
||||
1480 -6547.7415 24.610745 24.281882 26.04131
|
||||
1490 -6545.2911 24.406157 24.319952 26.027667
|
||||
1500 -6544.0033 24.311017 24.33879 26.014338
|
||||
1510 -6545.1817 24.454182 24.359724 26.001255
|
||||
1520 -6546.9716 24.656691 24.397463 25.988511
|
||||
1530 -6547.337 24.722104 24.444177 25.976212
|
||||
1540 -6546.4396 24.665666 24.485712 25.964361
|
||||
1550 -6544.6031 24.515493 24.513107 25.952873
|
||||
1560 -6542.0417 24.28654 24.519007 25.941602
|
||||
1570 -6539.924 24.098546 24.503746 25.93037
|
||||
1580 -6539.2427 24.051084 24.479094 25.919055
|
||||
1590 -6540.47 24.188562 24.461792 25.907656
|
||||
1600 -6543.5268 24.510003 24.469289 25.896308
|
||||
1610 -6546.3182 24.810248 24.508235 25.885248
|
||||
1620 -6544.9543 24.707466 24.552878 25.874633
|
||||
1630 -6539.6863 24.21364 24.560345 25.864314
|
||||
1640 -6535.4885 23.822158 24.521524 25.853923
|
||||
1650 -6535.6525 23.850914 24.471295 25.84323
|
||||
1660 -6537.9999 24.099212 24.442786 25.83231
|
||||
1670 -6540.151 24.332666 24.440284 25.821366
|
||||
1680 -6542.4466 24.5848 24.460451 25.810587
|
||||
1690 -6544.8542 24.849339 24.503996 25.800154
|
||||
1700 -6546.292 25.021301 24.564184 25.790224
|
||||
1710 -6546.4347 25.065676 24.628133 25.780869
|
||||
1720 -6545.9648 25.0447 24.685966 25.772068
|
||||
1730 -6545.5871 25.030592 24.73665 25.763758
|
||||
1740 -6544.4505 24.941939 24.77843 25.755877
|
||||
1750 -6541.6712 24.688734 24.79902 25.748305
|
||||
1760 -6539.0289 24.443447 24.7918 25.74083
|
||||
1770 -6539.3176 24.483551 24.775654 25.733299
|
||||
1780 -6542.0848 24.765192 24.779816 25.725774
|
||||
1790 -6543.1928 24.886648 24.805159 25.718447
|
||||
1800 -6540.1609 24.605258 24.818216 25.711348
|
||||
1810 -6535.7937 24.18687 24.792665 25.704246
|
||||
1820 -6534.2421 24.039417 24.741879 25.696869
|
||||
1830 -6536.6369 24.282841 24.703222 25.689179
|
||||
1840 -6539.9801 24.624828 24.700101 25.681396
|
||||
1850 -6540.2477 24.668842 24.715536 25.673753
|
||||
1860 -6538.3668 24.504142 24.720045 25.666255
|
||||
1870 -6537.6209 24.445694 24.712456 25.65879
|
||||
1880 -6538.6438 24.561108 24.709858 25.651336
|
||||
1890 -6539.466 24.660386 24.719505 25.643975
|
||||
1900 -6538.9182 24.624177 24.730114 25.636761
|
||||
1910 -6538.628 24.614153 24.735921 25.629663
|
||||
1920 -6540.1221 24.775355 24.749034 25.622688
|
||||
1930 -6542.452 25.023855 24.78218 25.615953
|
||||
1940 -6543.3433 25.134239 24.830292 25.609607
|
||||
1950 -6541.5193 24.976984 24.869936 25.603669
|
||||
1960 -6539.1628 24.760978 24.885117 25.597985
|
||||
1970 -6539.2823 24.783511 24.889791 25.592402
|
||||
1980 -6540.7963 24.942945 24.905989 25.586942
|
||||
1990 -6540.3741 24.914612 24.927471 25.581689
|
||||
2000 -6538.1889 24.712385 24.933358 25.576588
|
||||
2010 -6536.9679 24.602662 24.922546 25.571493
|
||||
2020 -6537.5036 24.661499 24.912017 25.566344
|
||||
2030 -6538.3282 24.752622 24.910662 25.561191
|
||||
2040 -6539.0384 24.830602 24.917314 25.556104
|
||||
2050 -6539.3726 24.877447 24.92958 25.551136
|
||||
2060 -6538.5177 24.805175 24.939349 25.546301
|
||||
2070 -6536.9777 24.663063 24.936466 25.541529
|
||||
2080 -6536.0953 24.583461 24.923169 25.536721
|
||||
2090 -6535.7139 24.554377 24.906814 25.531831
|
||||
2100 -6535.4232 24.532482 24.889551 25.526846
|
||||
2110 -6535.7906 24.576113 24.874652 25.52177
|
||||
2120 -6537.4405 24.750455 24.871846 25.516662
|
||||
2130 -6540.6254 25.071775 24.893787 25.51167
|
||||
2140 -6543.8757 25.408103 24.946696 25.507027
|
||||
2150 -6544.8455 25.519156 25.016043 25.502922
|
||||
2160 -6542.465 25.303874 25.07216 25.499358
|
||||
2170 -6538.0696 24.88173 25.089735 25.496107
|
||||
2180 -6534.4995 24.537123 25.067709 25.492839
|
||||
2190 -6533.6382 24.451522 25.028139 25.48933
|
||||
2200 -6535.3208 24.61732 24.998296 25.485564
|
||||
2210 -6537.6097 24.846565 24.99231 25.481694
|
||||
2220 -6538.0545 24.899869 25.000682 25.477883
|
||||
2230 -6536.3515 24.74022 25.00117 25.474147
|
||||
2240 -6534.7208 24.587265 24.984641 25.470368
|
||||
2250 -6535.237 24.647544 24.965847 25.466464
|
||||
2260 -6537.1641 24.843314 24.96326 25.462507
|
||||
2270 -6538.6558 24.998814 24.978116 25.45864
|
||||
2280 -6539.5707 25.09882 25.003003 25.454967
|
||||
2290 -6540.1337 25.165771 25.033386 25.451545
|
||||
2300 -6539.6374 25.128311 25.06263 25.448391
|
||||
2310 -6537.488 24.929214 25.076593 25.445435
|
||||
2320 -6535.5588 24.74455 25.069274 25.442517
|
||||
2330 -6535.6453 24.756558 25.054734 25.439519
|
||||
2340 -6537.6865 24.962281 25.053928 25.436478
|
||||
2350 -6539.5064 25.147713 25.073602 25.433547
|
||||
2360 -6538.9785 25.104766 25.097982 25.43083
|
||||
2370 -6535.9938 24.819539 25.10214 25.428252
|
||||
2380 -6533.2945 24.560338 25.077546 25.425598
|
||||
2390 -6533.587 24.593173 25.045104 25.422718
|
||||
2400 -6536.8933 24.921556 25.035318 25.419686
|
||||
2410 -6541.0746 25.338335 25.064543 25.416767
|
||||
2420 -6542.5816 25.499515 25.119582 25.414232
|
||||
2430 -6540.063 25.264981 25.162836 25.412124
|
||||
2440 -6536.9576 24.968217 25.172898 25.410228
|
||||
2450 -6536.951 24.969343 25.168211 25.408342
|
||||
2460 -6539.4419 25.214923 25.179043 25.406486
|
||||
2470 -6541.1807 25.392519 25.210842 25.404828
|
||||
2480 -6540.4123 25.32466 25.243707 25.403453
|
||||
2490 -6538.0804 25.101895 25.257566 25.402274
|
||||
2500 -6535.6554 24.86715 25.247508 25.401108
|
||||
2510 -6534.4717 24.745229 25.221069 25.399792
|
||||
2520 -6535.4275 24.836527 25.196548 25.398274
|
||||
2530 -6538.0484 25.091529 25.192681 25.396655
|
||||
2540 -6539.9593 25.283762 25.212446 25.395127
|
||||
2550 -6538.2499 25.119891 25.23125 25.393786
|
||||
2560 -6533.5145 24.658365 25.214545 25.392466
|
||||
2570 -6530.2956 24.339781 25.159637 25.390847
|
||||
2580 -6531.6565 24.468596 25.102612 25.38877
|
||||
2590 -6536.4187 24.93345 25.083292 25.386406
|
||||
2600 -6540.3305 25.323648 25.109487 25.384115
|
||||
2610 -6539.7078 25.278655 25.14862 25.382134
|
||||
2620 -6535.3812 24.864241 25.15787 25.380367
|
||||
2630 -6531.6571 24.503499 25.126242 25.378503
|
||||
2640 -6532.1378 24.548058 25.083351 25.376328
|
||||
2650 -6536.513 24.978715 25.07096 25.373943
|
||||
2660 -6541.0671 25.432836 25.105063 25.371683
|
||||
2670 -6542.5346 25.593369 25.164579 25.369841
|
||||
2680 -6541.3054 25.487925 25.21836 25.368472
|
||||
2690 -6539.0338 25.274681 25.250359 25.367447
|
||||
2700 -6536.9319 25.0701 25.258694 25.366576
|
||||
2710 -6536.337 25.014183 25.253661 25.36571
|
||||
2720 -6537.5684 25.134736 25.25396 25.364822
|
||||
2730 -6538.7522 25.254802 25.267149 25.364002
|
||||
2740 -6538.738 25.257132 25.284427 25.363317
|
||||
2750 -6538.1195 25.200203 25.296109 25.362752
|
||||
2760 -6538.4498 25.232578 25.305124 25.362266
|
||||
2770 -6539.4183 25.327907 25.320942 25.36188
|
||||
2780 -6539.5018 25.338484 25.340332 25.361643
|
||||
2790 -6539.179 25.307552 25.355837 25.361546
|
||||
2800 -6538.7423 25.263216 25.36689 25.361552
|
||||
2810 -6536.8563 25.077085 25.366095 25.361603
|
||||
2820 -6533.8446 24.780919 25.340443 25.361545
|
||||
2830 -6532.5021 24.643626 25.295434 25.36119
|
||||
2840 -6533.9932 24.78317 25.25683 25.360494
|
||||
2850 -6536.148 24.990659 25.241027 25.359597
|
||||
2860 -6536.449 25.019863 25.237977 25.358651
|
||||
2870 -6535.2997 24.910209 25.22919 25.357671
|
||||
2880 -6534.3565 24.818337 25.211284 25.356589
|
||||
2890 -6533.5577 24.737242 25.187117 25.355346
|
||||
2900 -6533.454 24.730052 25.160421 25.353908
|
||||
2910 -6535.0653 24.887774 25.144195 25.352305
|
||||
2920 -6537.6792 25.14913 25.150698 25.350682
|
||||
2930 -6540.0654 25.391997 25.18162 25.349231
|
||||
2940 -6540.3661 25.434011 25.223084 25.348094
|
||||
2950 -6539.3637 25.343504 25.255387 25.34726
|
||||
2960 -6539.8616 25.396876 25.28256 25.346653
|
||||
2970 -6540.7425 25.489457 25.316563 25.346293
|
||||
2980 -6539.5572 25.379368 25.346386 25.346198
|
||||
2990 -6536.6805 25.103906 25.352834 25.346246
|
||||
3000 -6534.4652 24.884147 25.333822 25.346228
|
||||
3010 -6534.1671 24.849993 25.3055 25.346008
|
||||
3020 -6534.8623 24.914858 25.283047 25.345587
|
||||
3030 -6535.6612 24.993226 25.26938 25.34503
|
||||
3040 -6537.6493 25.186591 25.269652 25.344424
|
||||
3050 -6539.9926 25.420642 25.292463 25.343922
|
||||
3060 -6539.7826 25.40483 25.323614 25.343656
|
||||
3070 -6537.5109 25.184226 25.337515 25.343575
|
||||
3080 -6535.6456 24.998435 25.329887 25.343505
|
||||
3090 -6534.5985 24.892707 25.309812 25.343317
|
||||
3100 -6534.1433 24.842633 25.284758 25.342946
|
||||
3110 -6533.9749 24.823895 25.259178 25.342378
|
||||
3120 -6534.0254 24.82424 25.235123 25.341619
|
||||
3130 -6535.3169 24.949858 25.218497 25.3407
|
||||
3140 -6538.8237 25.296997 25.227751 25.339758
|
||||
3150 -6541.5395 25.569609 25.268148 25.339038
|
||||
3160 -6541.2883 25.553388 25.315141 25.338689
|
||||
3170 -6539.7281 25.407029 25.347478 25.338656
|
||||
3180 -6538.5967 25.297385 25.364213 25.338806
|
||||
3190 -6537.7426 25.212902 25.371095 25.339041
|
||||
3200 -6535.9467 25.035126 25.365116 25.339278
|
||||
3210 -6533.3 24.773081 25.337727 25.339378
|
||||
3220 -6530.6338 24.504814 25.287305 25.339161
|
||||
3230 -6529.1331 24.349644 25.220879 25.338472
|
||||
3240 -6530.1991 24.446531 25.158679 25.337267
|
||||
3250 -6534.3024 24.844155 25.127479 25.335701
|
||||
3260 -6539.5426 25.358508 25.145934 25.334112
|
||||
3270 -6541.5921 25.569561 25.198132 25.332851
|
||||
3280 -6539.6223 25.390844 25.243113 25.332003
|
||||
3290 -6537.2113 25.163678 25.261615 25.3314
|
||||
3300 -6536.1615 25.065081 25.263657 25.330866
|
||||
3310 -6535.8385 25.034668 25.260387 25.330326
|
||||
3320 -6535.6703 25.021271 25.255639 25.329756
|
||||
3330 -6535.8094 25.033268 25.251101 25.329153
|
||||
3340 -6536.2748 25.082315 25.250385 25.328534
|
||||
3350 -6536.6 25.112789 25.253728 25.327932
|
||||
3360 -6536.7488 25.130726 25.258572 25.327369
|
||||
3370 -6537.3855 25.194718 25.2668 25.326861
|
||||
3380 -6538.1563 25.270292 25.281642 25.326449
|
||||
3390 -6538.3249 25.290402 25.299512 25.326175
|
||||
3400 -6537.5034 25.213495 25.313082 25.32603
|
||||
3410 -6535.2381 24.994259 25.310262 25.32593
|
||||
3420 -6533.2319 24.794826 25.286114 25.325714
|
||||
3430 -6533.3393 24.798836 25.255413 25.325267
|
||||
3440 -6535.442 25.00355 25.239243 25.324633
|
||||
3450 -6537.9943 25.254933 25.248171 25.323985
|
||||
3460 -6538.7605 25.331473 25.272125 25.323491
|
||||
3470 -6537.7503 25.233914 25.290465 25.323174
|
||||
3480 -6537.0843 25.169626 25.298438 25.322956
|
||||
3490 -6537.1112 25.170227 25.303272 25.322785
|
||||
3500 -6537.7614 25.234727 25.310985 25.322661
|
||||
3510 -6538.2408 25.283021 25.324602 25.322626
|
||||
3520 -6536.8595 25.147215 25.332622 25.322686
|
||||
3530 -6533.7188 24.836621 25.316807 25.322715
|
||||
3540 -6530.7734 24.540789 25.272189 25.322492
|
||||
3550 -6529.7444 24.433841 25.212795 25.321842
|
||||
3560 -6531.3469 24.584516 25.162556 25.320754
|
||||
3570 -6534.0578 24.848326 25.13945 25.319392
|
||||
3580 -6535.2758 24.97031 25.13723 25.317962
|
||||
3590 -6535.1081 24.963417 25.138825 25.316549
|
||||
3600 -6534.7802 24.935721 25.138272 25.315152
|
||||
3610 -6534.3909 24.903612 25.134511 25.313748
|
||||
3620 -6535.3477 25.002896 25.133519 25.312329
|
||||
3630 -6538.679 25.334466 25.154688 25.310995
|
||||
3640 -6541.4791 25.616481 25.20632 25.309976
|
||||
3650 -6539.778 25.460699 25.258053 25.3094
|
||||
3660 -6535.1377 25.010002 25.271212 25.309084
|
||||
3670 -6532.6338 24.765367 25.247769 25.308698
|
||||
3680 -6534.3079 24.929931 25.225525 25.30811
|
||||
3690 -6537.9993 25.29482 25.233912 25.307474
|
||||
3700 -6540.3433 25.529582 25.271624 25.307047
|
||||
3710 -6539.9411 25.49804 25.313231 25.306954
|
||||
3720 -6539.2002 25.430004 25.34382 25.307142
|
||||
3730 -6539.2664 25.43645 25.369625 25.307543
|
||||
3740 -6538.5567 25.365853 25.39078 25.308129
|
||||
3750 -6536.2916 25.143206 25.395047 25.308812
|
||||
3760 -6533.7851 24.8915 25.374724 25.309416
|
||||
3770 -6532.7643 24.783965 25.339286 25.30978
|
||||
3780 -6533.4489 24.842154 25.306126 25.309862
|
||||
3790 -6535.0135 24.99142 25.287313 25.30974
|
||||
3800 -6535.4923 25.037887 25.280918 25.309533
|
||||
3810 -6533.585 24.848268 25.266669 25.309259
|
||||
3820 -6531.8583 24.678118 25.233692 25.30879
|
||||
3830 -6533.6312 24.850015 25.204527 25.30806
|
||||
3840 -6538.33 25.310765 25.211531 25.307247
|
||||
3850 -6542.574 25.736733 25.262559 25.306692
|
||||
3860 -6542.5857 25.74801 25.329936 25.306642
|
||||
3870 -6537.0829 25.215821 25.361756 25.307001
|
||||
3880 -6532.1817 24.735661 25.336047 25.307348
|
||||
3890 -6534.4809 24.953452 25.302545 25.307409
|
||||
3900 -6540.4701 25.539895 25.318157 25.307401
|
||||
3910 -6542.9599 25.792478 25.374045 25.307717
|
||||
3920 -6540.5413 25.561212 25.421678 25.308463
|
||||
3930 -6536.3122 25.147313 25.430381 25.309418
|
||||
3940 -6533.6224 24.879511 25.404882 25.310273
|
||||
3950 -6533.3474 24.842026 25.369272 25.310862
|
||||
3960 -6533.7666 24.874339 25.338585 25.311184
|
||||
3970 -6533.6879 24.86308 25.311849 25.311283
|
||||
3980 -6533.244 24.816282 25.284336 25.311169
|
||||
3990 -6533.259 24.815345 25.256556 25.310836
|
||||
4000 -6534.5517 24.939521 25.237775 25.310319
|
||||
4010 -6536.0792 25.09199 25.235683 25.30973
|
||||
4020 -6535.8844 25.078142 25.240132 25.309169
|
||||
4030 -6535.3555 25.027311 25.238438 25.308623
|
||||
4040 -6537.1013 25.197763 25.243021 25.308079
|
||||
4050 -6539.6199 25.449007 25.270042 25.307671
|
||||
4060 -6540.3986 25.53177 25.310327 25.307547
|
||||
4070 -6539.5084 25.451783 25.34529 25.307728
|
||||
4080 -6538.1577 25.324203 25.365895 25.308122
|
||||
4090 -6537.5593 25.267094 25.37547 25.308621
|
||||
4100 -6537.8475 25.293 25.383723 25.309181
|
||||
4110 -6537.8872 25.295677 25.393196 25.309808
|
||||
4120 -6537.2625 25.231837 25.398449 25.310491
|
||||
4130 -6536.0501 25.111081 25.394152 25.311171
|
||||
4140 -6534.4893 24.954587 25.376477 25.311756
|
||||
4150 -6533.6538 24.868584 25.348298 25.312146
|
||||
4160 -6534.5523 24.956354 25.323523 25.312315
|
||||
4170 -6536.6395 25.1572 25.316528 25.312359
|
||||
4180 -6538.3119 25.32003 25.328083 25.312432
|
||||
4190 -6538.8911 25.377 25.348712 25.312642
|
||||
4200 -6537.9572 25.290203 25.365223 25.313004
|
||||
4210 -6536.7708 25.173773 25.368577 25.313437
|
||||
4220 -6537.2691 25.220267 25.368688 25.313867
|
||||
4230 -6538.2886 25.321537 25.377852 25.314331
|
||||
4240 -6537.9494 25.287647 25.389529 25.314884
|
||||
4250 -6536.1194 25.109126 25.388466 25.315478
|
||||
4260 -6534.3985 24.937076 25.3697 25.31598
|
||||
4270 -6533.652 24.858539 25.341305 25.316282
|
||||
4280 -6533.8805 24.875389 25.312936 25.316353
|
||||
4290 -6535.9378 25.072133 25.297538 25.316245
|
||||
4300 -6539.6662 25.437264 25.312419 25.316139
|
||||
4310 -6541.739 25.643243 25.355427 25.316286
|
||||
4320 -6539.0241 25.382743 25.389952 25.316764
|
||||
4330 -6533.5044 24.842686 25.378465 25.317324
|
||||
4340 -6529.9373 24.486833 25.323471 25.317585
|
||||
4350 -6530.4701 24.528733 25.260972 25.317353
|
||||
4360 -6533.7894 24.84545 25.224513 25.316728
|
||||
4370 -6537.5181 25.209532 25.225722 25.315986
|
||||
4380 -6539.6413 25.425422 25.254686 25.31539
|
||||
4390 -6539.0509 25.374162 25.287811 25.315063
|
||||
4400 -6536.1206 25.091172 25.299323 25.314919
|
||||
4410 -6533.9566 24.879579 25.28389 25.314741
|
||||
4420 -6534.7144 24.951511 25.264894 25.31441
|
||||
4430 -6536.2656 25.104853 25.261386 25.313996
|
||||
4440 -6536.1346 25.092335 25.264813 25.313599
|
||||
4450 -6534.8926 24.974096 25.259499 25.3132
|
||||
4460 -6535.0571 24.9926 25.249055 25.31273
|
||||
4470 -6537.3839 25.220725 25.253034 25.312232
|
||||
4480 -6540.2277 25.503927 25.282587 25.311879
|
||||
4490 -6541.8456 25.66927 25.331216 25.311852
|
||||
4500 -6541.0909 25.601422 25.378769 25.312218
|
||||
4510 -6538.9712 25.396235 25.406706 25.312877
|
||||
4520 -6537.3013 25.233011 25.413671 25.313655
|
||||
4530 -6536.8398 25.183692 25.410637 25.31443
|
||||
4540 -6536.3537 25.132273 25.404732 25.315164
|
||||
4550 -6534.3097 24.929695 25.386714 25.315802
|
||||
4560 -6531.8407 24.683304 25.347451 25.316203
|
||||
4570 -6530.9144 24.583404 25.294813 25.316223
|
||||
4580 -6532.7912 24.75696 25.252108 25.315855
|
||||
4590 -6535.7514 25.045268 25.238033 25.315274
|
||||
4600 -6537.6363 25.22973 25.248103 25.314699
|
||||
4610 -6537.792 25.251127 25.266171 25.314255
|
||||
4620 -6536.3985 25.117622 25.276006 25.313929
|
||||
4630 -6534.5672 24.939852 25.268776 25.313611
|
||||
4640 -6533.4329 24.828261 25.24834 25.313176
|
||||
4650 -6533.8105 24.863909 25.226376 25.312567
|
||||
4660 -6536.1182 25.089609 25.219959 25.311847
|
||||
4670 -6539.7173 25.446331 25.243392 25.311204
|
||||
4680 -6542.3279 25.710054 25.29585 25.310885
|
||||
4690 -6541.4186 25.631482 25.351201 25.311017
|
||||
4700 -6537.8826 25.288875 25.377927 25.311472
|
||||
4710 -6534.4499 24.950976 25.368311 25.311974
|
||||
4720 -6532.1279 24.71549 25.333007 25.312276
|
||||
4730 -6530.8909 24.581773 25.283964 25.312232
|
||||
4740 -6531.2701 24.611996 25.234939 25.311792
|
||||
4750 -6533.3482 24.810094 25.202985 25.311035
|
||||
4760 -6535.5975 25.031025 25.195284 25.310138
|
||||
4770 -6536.9532 25.166891 25.204968 25.30927
|
||||
4780 -6537.7181 25.248618 25.223326 25.308526
|
||||
4790 -6537.6447 25.247517 25.244094 25.307948
|
||||
4800 -6536.6574 25.153277 25.256842 25.307508
|
||||
4810 -6536.8034 25.168744 25.263785 25.307139
|
||||
4820 -6538.3174 25.317178 25.279721 25.306859
|
||||
4830 -6538.956 25.381125 25.305443 25.306755
|
||||
4840 -6537.7898 25.268155 25.325142 25.306839
|
||||
4850 -6535.7991 25.075016 25.327061 25.307004
|
||||
4860 -6534.1303 24.911138 25.311503 25.307103
|
||||
4870 -6532.9987 24.800682 25.284748 25.307027
|
||||
4880 -6532.8016 24.778235 25.254157 25.306719
|
||||
4890 -6533.9124 24.885928 25.231314 25.306198
|
||||
4900 -6535.7463 25.064523 25.225147 25.305571
|
||||
4910 -6537.8798 25.273809 25.238247 25.304983
|
||||
4920 -6539.1951 25.406752 25.267582 25.30458
|
||||
4930 -6537.4521 25.240196 25.291973 25.304408
|
||||
4940 -6533.9081 24.894587 25.285943 25.304306
|
||||
4950 -6532.7343 24.778072 25.25729 25.304043
|
||||
4960 -6534.5235 24.952736 25.23735 25.303576
|
||||
4970 -6536.2977 25.126321 25.237849 25.303047
|
||||
4980 -6536.9581 25.194674 25.248843 25.302579
|
||||
4990 -6537.1579 25.217259 25.262555 25.302215
|
||||
5000 -6536.8376 25.187789 25.274576 25.301959
|
||||
5010 -6536.1979 25.125231 25.280363 25.301773
|
||||
5020 -6535.9038 25.097065 25.281287 25.30161
|
||||
5030 -6535.5094 25.058248 25.27963 25.301446
|
||||
5040 -6534.6382 24.970892 25.27155 25.301245
|
||||
5050 -6534.2083 24.930276 25.257572 25.300953
|
||||
5060 -6534.8053 24.988155 25.246426 25.300559
|
||||
5070 -6535.6238 25.068132 25.243857 25.300117
|
||||
5080 -6535.8714 25.09307 25.246351 25.299685
|
||||
5090 -6535.9432 25.10127 25.249453 25.299279
|
||||
5100 -6536.3657 25.142361 25.254857 25.298908
|
||||
5110 -6536.449 25.153813 25.262674 25.298596
|
||||
5120 -6536.2916 25.142927 25.268875 25.298342
|
||||
5130 -6537.05 25.216596 25.277481 25.298143
|
||||
5140 -6537.9504 25.307292 25.294483 25.298049
|
||||
5150 -6537.5767 25.271715 25.31233 25.298102
|
||||
5160 -6536.3151 25.151468 25.319554 25.298254
|
||||
5170 -6535.9253 25.114159 25.317924 25.298416
|
||||
5180 -6536.4798 25.167001 25.318871 25.29857
|
||||
5190 -6536.1179 25.13136 25.321013 25.298741
|
||||
5200 -6534.9204 25.015115 25.314484 25.298895
|
||||
5210 -6534.1763 24.937377 25.298689 25.298953
|
||||
5220 -6534.5267 24.971824 25.282929 25.298879
|
||||
5230 -6535.3186 25.047097 25.274949 25.298714
|
||||
5240 -6535.931 25.108109 25.273956 25.298519
|
||||
5250 -6536.915 25.207033 25.280379 25.298348
|
||||
5260 -6538.452 25.359021 25.298594 25.298277
|
||||
5270 -6539.799 25.494657 25.329406 25.298406
|
||||
5280 -6539.8899 25.507179 25.364409 25.298803
|
||||
5290 -6538.0806 25.333634 25.38759 25.299432
|
||||
5300 -6535.0967 25.042437 25.384622 25.300131
|
||||
5310 -6533.6581 24.896657 25.359623 25.300693
|
||||
5320 -6535.3135 25.05354 25.339645 25.301057
|
||||
5330 -6537.5649 25.272889 25.342371 25.301359
|
||||
5340 -6537.8096 25.296808 25.356372 25.301742
|
||||
5350 -6535.8768 25.106661 25.35918 25.302196
|
||||
5360 -6533.9006 24.911221 25.341369 25.302578
|
||||
5370 -6533.6914 24.885198 25.31523 25.302769
|
||||
5380 -6535.164 25.024726 25.298244 25.302783
|
||||
5390 -6536.8589 25.192828 25.299421 25.302741
|
||||
5400 -6536.3929 25.145908 25.306382 25.30275
|
||||
5410 -6534.017 24.912722 25.29671 25.302751
|
||||
5420 -6532.4608 24.759447 25.268065 25.302588
|
||||
5430 -6533.6554 24.873379 25.240968 25.302189
|
||||
5440 -6537.273 25.22677 25.241143 25.301685
|
||||
5450 -6540.5201 25.548408 25.275716 25.301341
|
||||
5460 -6540.799 25.581769 25.32313 25.301347
|
||||
5470 -6538.9726 25.411274 25.35642 25.301676
|
||||
5480 -6538.0259 25.322264 25.372916 25.302183
|
||||
5490 -6538.1544 25.3361 25.386454 25.302798
|
||||
5500 -6536.8742 25.212636 25.393996 25.303497
|
||||
Loop time of 325.113 on 4 procs for 5000 steps with 3456 atoms
|
||||
|
||||
Pair time (%) = 60.4693 (18.5995)
|
||||
Neigh time (%) = 30.21 (9.29214)
|
||||
Comm time (%) = 53.3399 (16.4066)
|
||||
Outpt time (%) = 1.67016 (0.513718)
|
||||
Other time (%) = 179.424 (55.1881)
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7924 ave 7924 max 7924 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 287658 ave 288864 max 286341 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
FullNghs: 575316 ave 576116 max 574315 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
|
||||
Total # of neighbors = 2301264
|
||||
Ave neighs/atom = 665.875
|
||||
Neighbor list builds = 500
|
||||
Dangerous builds = 0
|
||||
133
examples/USER/atc/two_temperature/uniform_heating.screen
Normal file
133
examples/USER/atc/two_temperature/uniform_heating.screen
Normal file
@ -0,0 +1,133 @@
|
||||
LAMMPS (14 Aug 2013)
|
||||
units real
|
||||
atom_style atomic
|
||||
boundary f p p
|
||||
# create domain
|
||||
#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70)
|
||||
pair_style lj/cut 13.5
|
||||
read_data uniform_heating_init.data
|
||||
Reading data file ...
|
||||
orthogonal box = (-43.24 -16.215 -16.215) to (43.24 16.215 16.215)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
2304 atoms
|
||||
2304 velocities
|
||||
lattice fcc 5.405 origin 0.25 0.25 0.25
|
||||
Lattice spacing in x,y,z = 5.405 5.405 5.405
|
||||
region mdRegion block -8 8 -3 3 -3 3
|
||||
region mdInternal block -6 6 -3 3 -3 3
|
||||
group internal region mdInternal
|
||||
1728 atoms in group internal
|
||||
neighbor 5. bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc two_temperature Ar_ttm.mat
|
||||
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
|
||||
ATC: peratom PE compute created with ID: 3
|
||||
ATC: 2 materials defined from Ar_ttm.mat
|
||||
ATC: creating two_temperature extrinsic model
|
||||
ATC: 2 materials defined from Ar_ttm.mat
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC mesh create 6 1 1 mdInternal f p p
|
||||
ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements
|
||||
fix_modify AtC internal_quadrature on
|
||||
# fix a temperature
|
||||
fix_modify AtC initial temperature all 20.
|
||||
fix_modify AtC fix temperature all 20.
|
||||
fix_modify AtC initial electron_temperature all 20.
|
||||
fix_modify AtC fix electron_temperature all 20.
|
||||
# turn on thermostat
|
||||
fix_modify AtC control thermal rescale 10
|
||||
# output
|
||||
thermo_style custom step cpu pe etotal temp f_AtC[1] f_AtC[2]
|
||||
thermo 100
|
||||
log uniform_heating.log
|
||||
# make thermo output the correct temperature by removing ghost dof
|
||||
# variable xdof equal 3*count(ghost)
|
||||
# compute_modify thermo_temp extra ${xdof}
|
||||
# equilibrate MD field
|
||||
timestep 5
|
||||
run 400
|
||||
Setting up run ...
|
||||
Memory usage per processor = 52.5067 Mbytes
|
||||
Step CPU PotEng TotEng Temp AtC[1] AtC[2]
|
||||
0 0 -4406.6687 -4200.7544 29.995658 206.60693 20
|
||||
100 7.4800179 -4258.7421 -4155.7253 15.006513 206.60693 20
|
||||
200 10.47899 -4317.7651 -4214.7483 15.006513 206.60693 20
|
||||
300 12.109694 -4308.7092 -4205.6924 15.006513 206.60693 20
|
||||
400 13.610023 -4305.0489 -4202.0322 15.006513 206.60693 20
|
||||
Loop time of 13.6154 on 4 procs for 400 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 2.90979 (21.3713)
|
||||
Neigh time (%) = 1.344 (9.87119)
|
||||
Comm time (%) = 2.62009 (19.2435)
|
||||
Outpt time (%) = 0.0412001 (0.302599)
|
||||
Other time (%) = 6.70033 (49.2114)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5677 ave 6860 max 4494 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 177099 ave 193893 max 161681 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
FullNghs: 354198 ave 384150 max 324339 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 1416792
|
||||
Ave neighs/atom = 614.927
|
||||
Neighbor list builds = 40
|
||||
Dangerous builds = 0
|
||||
# change thermostat
|
||||
fix_modify AtC output uniform_heatingFE 100 text
|
||||
ATC: Warning : text output can create _LARGE_ files
|
||||
ATC: output custom names:
|
||||
|
||||
fix_modify AtC unfix temperature all
|
||||
fix_modify AtC control thermal flux
|
||||
# fix boundary
|
||||
fix_modify AtC mesh create_nodeset lbc -6.1 -5.9 -INF INF -INF INF
|
||||
ATC: created nodeset lbc with 1 nodes
|
||||
fix_modify AtC fix temperature lbc 20.
|
||||
fix_modify AtC mesh create_nodeset rbc 5.9 6.1 -INF INF -INF INF
|
||||
ATC: created nodeset rbc with 1 nodes
|
||||
fix_modify AtC fix temperature rbc 20.
|
||||
# add source
|
||||
#fix_modify AtC source temperature all 0.01
|
||||
fix_modify AtC source temperature all 6.3363e-10
|
||||
# run with FE
|
||||
reset_timestep 0
|
||||
run 1000
|
||||
Setting up run ...
|
||||
Memory usage per processor = 54.7588 Mbytes
|
||||
Step CPU PotEng TotEng Temp AtC[1] AtC[2]
|
||||
0 0 -4305.0489 -4202.0322 15.006513 206.60693 20
|
||||
100 1.581583 -4284.0298 -4161.843 17.799025 245.0222 23.187441
|
||||
200 3.199868 -4271.7421 -4126.3033 21.186144 291.62707 27.054401
|
||||
300 4.951031 -4252.1549 -4092.7431 23.221609 319.6337 29.378203
|
||||
400 6.5261829 -4243.1541 -4066.5034 25.732803 354.18694 32.245198
|
||||
500 8.1686139 -4220.6621 -4038.0194 26.605675 366.20291 33.242203
|
||||
600 9.6777399 -4216.5541 -4017.5256 28.992598 399.04557 35.967267
|
||||
700 12.2501 -4214.2511 -3996.8158 31.673922 435.9421 39.028693
|
||||
800 14.206697 -4198.8979 -3978.4057 32.119215 442.05328 39.535758
|
||||
900 15.72 -4186.3755 -3963.2872 32.4974 447.23922 39.966052
|
||||
1000 24.377633 -4182.9374 -3949.4046 34.018855 468.17471 41.703139
|
||||
Loop time of 24.3779 on 4 procs for 1000 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 6.42443 (26.3535)
|
||||
Neigh time (%) = 2.68509 (11.0145)
|
||||
Comm time (%) = 2.88995 (11.8548)
|
||||
Outpt time (%) = 0.00563473 (0.0231141)
|
||||
Other time (%) = 12.3728 (50.7541)
|
||||
|
||||
Nlocal: 576 ave 576 max 576 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5677 ave 6860 max 4494 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 175875 ave 189472 max 162330 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
FullNghs: 351750 ave 379061 max 324517 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 1407002
|
||||
Ave neighs/atom = 610.678
|
||||
Neighbor list builds = 100
|
||||
Dangerous builds = 0
|
||||
Reference in New Issue
Block a user