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fix fdotr and update the force-styles unittest

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This commit is contained in:
exapde
2024-05-22 23:56:16 -04:00
parent 86abf4f680
commit 2fbfa623cd
28 changed files with 832 additions and 1327 deletions
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96
examples/PACKAGES/pod/Ta/Ta_coeff.pod
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@ -1,63 +1,33 @@
model_coefficients: 62 0 0
-3.495092
-59.702301
30.663465
10.791500
0.840322
0.730233
0.910588
-67.197190
-179.980716
524.692031
670.830056
-259.034640
3.823282
52.396979
-63.764340
-120.409556
39.425007
1.642041
-10.592947
0.363512
16.231934
-2.165453
0.014335
0.691299
1.208040
-1.186298
-0.656703
0.011029
-0.044294
-0.042611
0.025913
-0.035474
-5.168418
428.615879
-16.436190
126.897483
-410.022376
-953.258765
-18.282630
1.006650
-22.930080
-0.913472
-4.986589
29.072094
31.347224
0.721552
0.249755
-1.438459
-0.632951
0.148047
2.642466
-0.405122
0.104219
0.107115
-0.020907
-0.498791
0.247485
0.093056
-0.271639
0.355044
1.479539
-0.216955
model_coefficients: 32 0 0
-4.45745
29.40034
-13.69439
-0.32907
-0.14786
-1.35221
-0.59315
-26.30409
-33.37233
162.42473
144.67248
-149.50021
1.78603
2.49026
-11.04768
-11.14333
12.40537
0.48284
0.39345
-2.25812
-1.38908
1.31551
0.02974
-0.05094
-0.21177
0.12127
0.23170
0.02426
-0.15305
-0.10803
0.25628
0.01291

96
examples/PACKAGES/pod/Ta/Ta_coefficients.pod
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@ -1,63 +1,33 @@
model_coefficients: 62 0 0
-3.495092
-59.702301
30.663465
10.791500
0.840322
0.730233
0.910588
-67.197190
-179.980716
524.692031
670.830056
-259.034640
3.823282
52.396979
-63.764340
-120.409556
39.425007
1.642041
-10.592947
0.363512
16.231934
-2.165453
0.014335
0.691299
1.208040
-1.186298
-0.656703
0.011029
-0.044294
-0.042611
0.025913
-0.035474
-5.168418
428.615879
-16.436190
126.897483
-410.022376
-953.258765
-18.282630
1.006650
-22.930080
-0.913472
-4.986589
29.072094
31.347224
0.721552
0.249755
-1.438459
-0.632951
0.148047
2.642466
-0.405122
0.104219
0.107115
-0.020907
-0.498791
0.247485
0.093056
-0.271639
0.355044
1.479539
-0.216955
model_coefficients: 32 0 0
-4.45745
29.40032
-13.69439
-0.32907
-0.14786
-1.35220
-0.59315
-26.30410
-33.37232
162.42475
144.67248
-149.50021
1.78604
2.49026
-11.04768
-11.14333
12.40537
0.48284
0.39345
-2.25812
-1.38908
1.31551
0.02974
-0.05094
-0.21177
0.12127
0.23170
0.02426
-0.15305
-0.10803
0.25628
0.01291

2
examples/PACKAGES/pod/Ta/Ta_data.pod
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@ -16,5 +16,5 @@ error_analysis_for_test_data_set 0
basename_for_output_files Ta
# number of digits after the decimal point for pod coefficients
precision_for_pod_coefficients 6
precision_for_pod_coefficients 5

10
examples/PACKAGES/pod/Ta/Ta_param.pod
View File

@ -17,8 +17,8 @@ number_of_environment_clusters 1
number_of_principal_components 2
# polynomial degrees for radial basis functions
bessel_polynomial_degree 4
inverse_polynomial_degree 8
bessel_polynomial_degree 3
inverse_polynomial_degree 6
# two-body linear POD potential
twobody_number_radial_basis_functions 6
@ -28,11 +28,11 @@ threebody_number_radial_basis_functions 5
threebody_angular_degree 4
# four-body linear POD potential
fourbody_number_radial_basis_functions 4
fourbody_angular_degree 3
fourbody_number_radial_basis_functions 0
fourbody_angular_degree 0
# five-body linear POD potential
fivebody_number_radial_basis_functions 2
fivebody_number_radial_basis_functions 0
fivebody_angular_degree 0
# six-body linear POD potential

726
examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
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@ -1,387 +1,387 @@
# Displaced_A15.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
1 64 1191.016129 -754.2397656 -754.220443 0.0003019162109 7.114876401 8.398670477 0.1695551671
2 64 1191.016129 -753.748147 -753.865255 0.001829812752 8.386711581 9.134430545 0.1759882337
3 64 1191.016129 -754.1045834 -754.0221 0.001288803613 7.745899298 9.017261102 0.153504591
4 64 1191.016129 -754.3352478 -754.279613 0.0008692941345 7.141398255 8.381725092 0.1470268434
5 64 1191.016129 -753.7390466 -753.777209 0.0005962881977 8.559866206 9.478314477 0.1599730259
6 64 1191.016129 -754.1350584 -754.048643 0.001350241245 7.125978347 8.465317938 0.1492132373
7 64 1191.016129 -754.3192913 -754.317603 2.637930836e-05 7.146739834 8.127690491 0.129342387
8 64 1191.016129 -754.0300816 -753.969161 0.000951884558 8.306788612 9.425464952 0.1447265722
9 64 1191.016129 -754.1789439 -754.141988 0.0005774365826 7.589153887 8.821346913 0.1562245793
1 64 1191.016129 -753.1698421 -754.220443 0.01641563886 7.402950217 8.398670477 0.1439759059
2 64 1191.016129 -752.7395784 -753.865255 0.0175886968 8.280515475 9.134430545 0.1607787445
3 64 1191.016129 -753.08785 -754.0221 0.01459765621 7.697535272 9.017261102 0.1420603193
4 64 1191.016129 -753.3517401 -754.279613 0.0144980134 7.132364745 8.381725092 0.1340575828
5 64 1191.016129 -752.7757043 -753.777209 0.01564851163 8.360253591 9.478314477 0.1513006244
6 64 1191.016129 -753.0381763 -754.048643 0.01578854277 7.591838765 8.465317938 0.1285134069
7 64 1191.016129 -753.3574797 -754.317603 0.01500192653 7.08201028 8.127690491 0.1223953178
8 64 1191.016129 -753.1004299 -753.969161 0.01357392286 7.903578164 9.425464952 0.1365521291
9 64 1191.016129 -753.1947122 -754.141988 0.01480118454 7.51662269 8.821346913 0.1457127117
# Displaced_BCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
10 54 988.0479474 -630.9511261 -631.019667 0.001269276034 16.45090713 16.625876 0.2011388281
11 54 988.0479474 -631.641588 -631.719595 0.001444574941 15.52808613 15.58666626 0.2008906391
12 54 988.0479474 -631.1690748 -631.386255 0.004021855057 16.0542988 15.92378883 0.1885049544
13 54 988.0479474 -632.5637117 -632.575826 0.0002243395026 14.58340738 14.55977162 0.1840868116
14 54 988.0479474 -630.1287203 -630.450212 0.0059535492 17.41355771 16.96340726 0.2004264556
15 54 988.0479474 -631.5496743 -631.669379 0.00221675308 15.93054994 16.05757315 0.1985385249
16 54 988.0479474 -632.2011601 -632.431277 0.004261423789 15.15844111 14.69810718 0.1930251239
17 54 988.0479474 -630.8938569 -630.960068 0.001226132075 16.03733469 15.99073148 0.1838780138
18 54 988.0479474 -623.6354728 -623.378198 0.004764347947 24.04431721 24.67640432 0.2554142506
10 54 988.0479474 -631.5404328 -631.019667 0.009643811173 15.64136863 16.625876 0.2725503795
11 54 988.0479474 -632.1993856 -631.719595 0.008885010996 14.51345044 15.58666626 0.2369927034
12 54 988.0479474 -631.7954038 -631.386255 0.007576830124 15.20757604 15.92378883 0.2310810815
13 54 988.0479474 -633.0131535 -632.575826 0.008098656542 13.46782396 14.55977162 0.2185066369
14 54 988.0479474 -630.6309513 -630.450212 0.003347023934 17.00218417 16.96340726 0.2580441716
15 54 988.0479474 -631.9637643 -631.669379 0.005451579603 15.32548018 16.05757315 0.2336752723
16 54 988.0479474 -632.6507521 -632.431277 0.004064354186 14.35795156 14.69810718 0.2158813047
17 54 988.0479474 -631.5521868 -630.960068 0.01096516281 14.75319252 15.99073148 0.2285673123
18 54 988.0479474 -624.854495 -623.378198 0.02733883315 23.58927715 24.67640432 0.3545479071
# Displaced_FCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
19 48 889.0559462 -555.9736421 -555.899463 0.001545398294 5.381675728 6.084617063 0.07848404605
20 48 889.0559462 -555.9807188 -555.922478 0.001213349709 5.492413853 6.297071211 0.09272601944
21 48 889.0559462 -555.836213 -555.800269 0.0007488324191 5.538978887 6.021098636 0.08165922907
22 48 889.0559462 -556.2218582 -556.196151 0.0005355671902 4.650604248 5.127955094 0.06983864474
23 48 889.0559462 -555.5903622 -555.488929 0.002113191361 6.316251166 7.050223459 0.09863914436
24 48 889.0559462 -556.0545299 -556.027926 0.0005542488903 5.144377449 5.611881174 0.07532829079
25 48 889.0559462 -556.0429677 -555.968399 0.001553514764 5.256481083 5.979217189 0.0901877504
26 48 889.0559462 -556.0476215 -556.047132 1.019871101e-05 5.022268768 5.544452585 0.08281227892
27 48 889.0559462 -555.7888725 -555.747848 0.0008546766621 5.875154209 6.47892568 0.0918800737
19 48 889.0559462 -555.8989975 -555.899463 9.697613917e-06 6.387988926 6.084617063 0.0780590438
20 48 889.0559462 -555.8789297 -555.922478 0.000907256473 6.632232643 6.297071211 0.1040918577
21 48 889.0559462 -555.7628778 -555.800269 0.0007789837796 6.450578251 6.021098636 0.09471101722
22 48 889.0559462 -556.2253041 -556.196151 0.0006073562769 5.301350143 5.127955094 0.09123175475
23 48 889.0559462 -555.5406596 -555.488929 0.001077721139 7.195160678 7.050223459 0.08747135506
24 48 889.0559462 -556.0330633 -556.027926 0.0001070271085 6.00910365 5.611881174 0.08935441544
25 48 889.0559462 -555.9945281 -555.968399 0.0005443554061 6.212902154 5.979217189 0.08124426951
26 48 889.0559462 -555.9554151 -556.047132 0.001910769142 6.012019197 5.544452585 0.09545132441
27 48 889.0559462 -555.7366233 -555.747848 0.0002338484028 6.764939193 6.47892568 0.1011665161
# Elastic_BCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
28 2 36.40799882 -23.68982109 -23.689367 0.0002270452993 0.0006173158802 0.0006222748589 3.412727734e-06
29 2 36.47727251 -23.68983849 -23.689888 2.475513559e-05 0.0006122770598 0.0006166052222 2.590858461e-06
30 2 36.47184897 -23.68986594 -23.689996 6.502766776e-05 0.0008746379172 0.0008810425642 3.663633668e-06
31 2 36.62078348 -23.68949556 -23.690957 0.0007307211124 9.939440467e-07 0 3.979603704e-07
32 2 36.71197042 -23.68851036 -23.690521 0.001005321597 0.0005927168699 0.0005982273815 2.567135089e-06
33 2 36.77593928 -23.68767046 -23.69038 0.001354770119 0.0005881584179 0.0005925723585 2.074286875e-06
34 2 36.36547558 -23.69007984 -23.689202 0.000438921832 0.0006209504668 0.0006279363025 3.498430822e-06
35 2 36.55974375 -23.6893557 -23.690482 0.0005631477446 0.0008538427608 0.0008640138888 4.527390089e-06
36 2 36.46414346 -23.68988712 -23.689902 7.439928606e-06 0.0006119044068 0.0006152154094 2.513477408e-06
37 2 36.63368821 -23.68919081 -23.690563 0.0006860958985 0.0005988493185 0.0006038725031 1.535139148e-06
38 2 36.45345189 -23.69010694 -23.690207 5.00299988e-05 0.001061291854 0.00107369735 5.065390367e-06
39 2 36.38484847 -23.68957174 -23.689285 0.0001433709104 0.0008814796217 0.000890013483 3.239283078e-06
40 2 36.43347895 -23.69002648 -23.689768 0.0001292388775 0.001070808568 0.001080249045 3.8717412e-06
41 2 36.50220719 -23.68945912 -23.68968 0.0001104407207 0.0008614667308 0.0008680034562 2.221102274e-06
42 2 36.50719109 -23.69010486 -23.690074 1.542781836e-05 0.001350140656 0.001373818765 1.14327725e-05
43 2 36.28428565 -23.68987701 -23.688108 0.0008845055232 0.0006287351502 0.0006336134468 3.327595276e-06
44 2 36.3642236 -23.68978771 -23.689241 0.0002733564815 0.0008826654177 0.0008880101351 1.857781948e-06
45 2 36.40397469 -23.69027118 -23.68952 0.0003755893452 0.000881931427 0.0008860011287 1.360603975e-06
46 2 36.15958616 -23.68916609 -23.686278 0.001444045375 0.0006386363881 0.0006406777661 2.82241612e-06
47 2 36.85012426 -23.68683466 -23.690097 0.001631172479 0.0008336960828 0.0008410160522 2.498167338e-06
48 2 36.76983294 -23.68825449 -23.690811 0.001278255357 0.0008379341582 0.0008500070588 5.057221377e-06
49 2 36.6630398 -23.68853269 -23.690266 0.0008666557629 0.001023710931 0.001044322747 8.430106501e-06
50 2 36.55357619 -23.6899612 -23.690597 0.0003178975626 0.001025968529 0.001050833003 1.015060901e-05
51 2 36.65271066 -23.6894166 -23.690673 0.0006281996224 0.0005979608736 0.0006038907186 3.127344339e-06
52 2 36.56222224 -23.68973915 -23.690551 0.0004059255931 0.0008407340638 0.0008590064028 6.290446869e-06
53 2 36.56679849 -23.68989374 -23.690693 0.0003996284571 0.0008422883199 0.0008590110593 6.333438683e-06
54 2 36.59811665 -23.68914709 -23.69021 0.0005314565537 0.0008647507078 0.0008730051546 3.307345991e-06
55 2 36.34900278 -23.69007911 -23.688943 0.000568052776 0.0008666239395 0.0008800306813 5.953964641e-06
56 2 36.74034826 -23.687958 -23.690136 0.001088998168 0.0005907687786 0.000593996633 1.944321518e-06
57 2 36.23610366 -23.68963553 -23.687444 0.001095764653 0.0009013720355 0.000903059245 2.714243395e-06
58 2 36.42259639 -23.69011148 -23.689801 0.0001552403771 0.0008616820143 0.0008740011442 4.417209346e-06
59 2 36.58194 -23.68962542 -23.690408 0.0003912914995 8.183437702e-07 0 3.052047089e-07
60 2 36.59950783 -23.68950464 -23.690362 0.0004286788156 0.0006021523109 0.0006067503605 3.453449156e-06
61 2 37.02589653 -23.68476756 -23.688881 0.002056720162 0.0008110540502 0.0008250054545 5.5958497e-06
62 2 36.71189602 -23.68839354 -23.690515 0.00106072795 0.001462829888 0.001475779794 5.735697599e-06
63 2 36.78962367 -23.68800936 -23.690551 0.001270819695 0.000587881995 0.0005996599036 4.322910641e-06
64 2 36.42642467 -23.68946785 -23.689487 9.575570509e-06 0.0006155198483 0.0006194384554 2.471797359e-06
65 2 36.4423543 -23.69013636 -23.68986 0.0001381823141 0.0008827256685 0.0008860124153 1.742177894e-06
66 2 36.39164409 -23.68994444 -23.689288 0.0003282213758 0.001391935777 0.001396479144 1.511902819e-06
67 2 36.83059874 -23.68751455 -23.690457 0.001471223786 0.0005838784492 0.0005939831647 4.000118713e-06
68 2 36.8936692 -23.68679933 -23.689792 0.001496333849 0.0008138411554 0.0008340587509 9.24795367e-06
69 2 36.88495742 -23.6870374 -23.690006 0.001484300932 0.0005799614079 0.0005897694465 4.668195862e-06
70 2 36.7928657 -23.68783289 -23.690571 0.001369054197 0.0005864449494 0.0005939781141 3.119271499e-06
71 2 36.50844234 -23.69025388 -23.690213 2.043781977e-05 0.00108700997 0.001084315452 1.096378417e-06
72 2 36.74419477 -23.68837263 -23.690617 0.001122186992 0.0005904480896 0.0006024682564 3.852092946e-06
73 2 36.49448266 -23.68936823 -23.689761 0.0001963870835 0.0008741824997 0.0008790688255 3.754690341e-06
74 2 36.83933705 -23.68732648 -23.69027 0.001471759777 6.853578862e-07 0 2.049428609e-07
75 2 36.5709148 -23.68949725 -23.690599 0.0005508725659 0.0006042099038 0.0006137752031 2.806761331e-06
76 2 36.67683082 -23.68905345 -23.69061 0.0007782738739 9.039586461e-07 0 3.689276393e-07
77 2 36.66115635 -23.6888191 -23.690603 0.0008919515963 0.0008443861786 0.0008590331775 5.776871513e-06
78 2 36.25583797 -23.68966163 -23.687908 0.0008768159977 0.0009027138709 0.0009010105438 1.520026907e-06
79 2 36.69315685 -23.6884904 -23.690688 0.00109879973 0.0008336563471 0.0008470064935 5.213340053e-06
80 2 36.46769977 -23.6902592 -23.689988 0.0001355990502 0.0006132997721 0.0006194465272 3.498843403e-06
81 2 36.44434113 -23.68998505 -23.689613 0.0001860246785 0.000864736624 0.0008740732235 5.784633772e-06
82 2 36.57453003 -23.68991497 -23.690678 0.0003815137832 0.0006042933274 0.0006123757017 3.579391974e-06
83 2 36.54218785 -23.68969209 -23.69017 0.0002389526975 0.0008646213816 0.0008750051428 3.584304313e-06
84 2 36.26350252 -23.68977899 -23.687892 0.0009434960918 0.001117215799 0.001112070142 2.099570806e-06
85 2 36.49725495 -23.69000302 -23.690132 6.448935551e-05 0.000848312132 0.000868018433 7.609293687e-06
86 2 36.66468316 -23.68895566 -23.690843 0.0009436702065 0.0005962670189 0.0006081134763 3.602933525e-06
87 2 36.69098146 -23.68863332 -23.690598 0.0009823414382 0.001190611721 0.001217674833 1.003378532e-05
88 2 36.7498524 -23.68848668 -23.690656 0.001084658895 0.0005906602407 0.0006024765556 4.413059545e-06
89 2 36.72620595 -23.68835653 -23.690254 0.0009487329348 0.001027915974 0.001043496047 6.729765279e-06
90 2 36.7046344 -23.68905651 -23.690694 0.0008187472736 0.0005936133477 0.0006010740387 3.384788947e-06
91 2 36.53215524 -23.68956016 -23.690097 0.0002684184124 0.0008698244171 0.0008730234819 2.17136251e-06
92 2 36.28988463 -23.68992828 -23.688402 0.0007631384698 0.0006274194068 0.000632180354 2.595167723e-06
93 2 36.330155 -23.68975051 -23.688669 0.0005407565174 0.001086305962 0.001092474256 2.705626249e-06
94 2 36.65451876 -23.68888484 -23.690538 0.0008265785841 0.000846891191 0.0008610145179 4.729354993e-06
95 2 36.46623662 -23.68985977 -23.689722 6.888426729e-05 0.0006144580845 0.0006251287867 4.353968594e-06
96 2 36.73431174 -23.68861477 -23.690581 0.0009831125559 7.042876594e-07 0 2.230379484e-07
97 2 36.34544239 -23.68974642 -23.688755 0.0004957093422 0.0006216318258 0.0006251143895 2.669261963e-06
98 2 36.9736935 -23.68573067 -23.689312 0.001790666627 0.0008166048055 0.0008290597083 6.258238489e-06
99 2 36.24487417 -23.68982788 -23.687388 0.00121994135 0.001134227905 0.001120237475 5.712833522e-06
100 2 36.57555586 -23.68980457 -23.690664 0.0004297137004 0.0006037018931 0.0006109402589 1.751662938e-06
101 2 36.94151938 -23.686392 -23.68941 0.001508999884 0.0005769937143 0.0005883553348 5.341556531e-06
102 2 36.45547212 -23.68995115 -23.690035 4.192373289e-05 0.0008734660897 0.0008810062429 2.735024749e-06
103 2 36.88496132 -23.68704122 -23.690015 0.001486888924 0.0008364978123 0.0008450195264 4.240529079e-06
104 2 36.76103389 -23.68848604 -23.690752 0.001132979204 0.0005899806736 0.0005996415596 3.598844352e-06
105 2 36.45404349 -23.68958625 -23.689825 0.0001193737946 0.0008697497974 0.0008800215906 3.799037847e-06
106 2 36.74654739 -23.68860785 -23.690562 0.0009770739717 0.000845479109 0.0008560011682 3.733189013e-06
107 2 36.74084732 -23.68835546 -23.690622 0.00113327162 0.000820987689 0.0008390017878 6.250899881e-06
108 2 36.33025646 -23.68986237 -23.688764 0.0005491853469 0.0008888934158 0.0008910185183 2.173072722e-06
109 2 36.44122368 -23.68996667 -23.690011 2.216417916e-05 0.0006144992641 0.0006194287691 1.534113774e-06
110 2 36.25348342 -23.68951811 -23.687696 0.0009110542045 0.001069483089 0.001087589996 7.391492952e-06
111 2 36.69693588 -23.68894311 -23.691019 0.001037944115 0.0008428260679 0.0008540035129 4.290165691e-06
112 2 36.3425194 -23.6901084 -23.689025 0.0005417013042 6.44140738e-07 0 2.5429771e-07
113 2 36.51656499 -23.68938381 -23.689952 0.000284095055 6.950158278e-07 0 2.72791348e-07
114 2 36.71447816 -23.68887269 -23.69061 0.0008686532809 0.0008467950921 0.0008580011655 4.1758523e-06
115 2 36.62519495 -23.68972206 -23.690595 0.0004364694647 0.0008643057932 0.0008680069124 1.566772283e-06
116 2 36.80154127 -23.68768352 -23.690231 0.001273738105 0.0005856462931 0.0005925892338 3.064822782e-06
117 2 36.77742539 -23.68818518 -23.690469 0.001141911429 0.0008426160012 0.0008500294113 3.854232399e-06
118 2 36.50183296 -23.69003769 -23.690482 0.0002221571341 0.00086652946 0.0008740102974 3.157220449e-06
119 2 36.93568763 -23.68590485 -23.689613 0.001854076824 0.0008101555003 0.0008320192305 8.354451123e-06
120 2 36.23289183 -23.68971906 -23.687426 0.001146529123 0.001080257131 0.00109577735 6.359631497e-06
121 2 36.44295904 -23.68957779 -23.689562 7.893027814e-06 0.0006153258576 0.0006265237426 3.929932717e-06
122 2 36.59751671 -23.68979901 -23.6904 0.0003004934568 3.820893957e-07 0 1.551083114e-07
123 2 36.76766724 -23.68854201 -23.690561 0.00100949424 0.0005892644358 0.0005982273815 3.926831901e-06
124 2 37.00025894 -23.68511901 -23.689107 0.001993993911 0.0007962792904 0.0008180073349 7.883360379e-06
125 2 36.58722353 -23.68944636 -23.690145 0.000349318232 0.0008715138165 0.0008740766557 3.795954855e-06
126 2 36.79405605 -23.68800403 -23.690482 0.001238985486 0.0005874156599 0.0005939983165 2.77203557e-06
127 2 36.45320348 -23.68995366 -23.689864 4.482948312e-05 0.0008821705514 0.0008860124153 2.264499306e-06
28 2 36.40799882 -23.68590704 -23.689367 0.00172998215 0.0005857469368 0.0006222748589 9.806537259e-06
29 2 36.47727251 -23.68481169 -23.689888 0.00253815748 0.0005821264538 0.0006166052222 8.79731916e-06
30 2 36.47184897 -23.68494784 -23.689996 0.002524079261 0.0008240616648 0.0008810425642 2.03742847e-05
31 2 36.62078348 -23.68225087 -23.690957 0.004353066251 9.422546454e-07 0 3.770200691e-07
32 2 36.71197042 -23.67989944 -23.690521 0.005310779897 0.0005669504778 0.0005982273815 8.158760457e-06
33 2 36.77593928 -23.67819051 -23.69038 0.006094744726 0.0005635032271 0.0005925723585 7.849373754e-06
34 2 36.36547558 -23.68676383 -23.689202 0.001219083907 0.0005885128317 0.0006279363025 1.053580552e-05
35 2 36.55974375 -23.68319963 -23.690482 0.003641183767 0.0008154648836 0.0008640138888 1.662920457e-05
36 2 36.46414346 -23.68507116 -23.689902 0.002415420446 0.0005812774046 0.0006152154094 9.669301885e-06
37 2 36.63368821 -23.6817672 -23.690563 0.004397900764 0.0005717456258 0.0006038725031 8.311567333e-06
38 2 36.45345189 -23.68547117 -23.690207 0.002367914685 0.001009744332 0.00107369735 2.610693761e-05
39 2 36.38484847 -23.68616091 -23.689285 0.001562044857 0.0008322058885 0.000890013483 1.991679731e-05
40 2 36.43347895 -23.68567207 -23.689768 0.00204796728 0.001012061034 0.001080249045 2.782864047e-05
41 2 36.50220719 -23.68411383 -23.68968 0.00278308616 0.0008199315614 0.0008680034562 1.637343483e-05
42 2 36.50719109 -23.68445604 -23.690074 0.002808981706 0.001296718436 0.001373818765 2.641479743e-05
43 2 36.28428565 -23.68777598 -23.688108 0.0001660088807 0.0005942219444 0.0006336134468 1.099939523e-05
44 2 36.3642236 -23.68663754 -23.689241 0.001301728023 0.0008329159622 0.0008880101351 1.87459351e-05
45 2 36.40397469 -23.68626116 -23.68952 0.001629420369 0.0008297070698 0.0008860011287 1.917842761e-05
46 2 36.15958616 -23.68901859 -23.686278 0.00137029292 0.0006010646615 0.0006406777661 1.138305668e-05
47 2 36.85012426 -23.6762264 -23.690097 0.006935298578 0.0007925625473 0.0008410160522 1.64399889e-05
48 2 36.76983294 -23.67871264 -23.690811 0.006049182364 0.0007984019485 0.0008500070588 1.765059232e-05
49 2 36.6630398 -23.68078335 -23.690266 0.004741323677 0.0009871892372 0.001044322747 2.331514603e-05
50 2 36.55357619 -23.68366573 -23.690597 0.003465633835 0.0009975988325 0.001050833003 2.173211018e-05
51 2 36.65271066 -23.68154759 -23.690673 0.00456270493 0.0005710871671 0.0006038907186 8.900573795e-06
52 2 36.56222224 -23.68337216 -23.690551 0.00358941935 0.0008144210937 0.0008590064028 1.523928998e-05
53 2 36.56679849 -23.68340668 -23.690693 0.003643158713 0.000813797429 0.0008590110593 1.595698281e-05
54 2 36.59811665 -23.6823077 -23.69021 0.003951152242 0.0008145831596 0.0008730051546 2.003359235e-05
55 2 36.34900278 -23.68697807 -23.688943 0.0009824647708 0.0008322110625 0.0008800306813 1.744870524e-05
56 2 36.74034826 -23.67898787 -23.690136 0.005574066952 0.0005652133001 0.000593996633 7.925878102e-06
57 2 36.23610366 -23.68828866 -23.687444 0.0004223290506 0.0008436278773 0.000903059245 2.177751294e-05
58 2 36.42259639 -23.68591698 -23.689801 0.001942008622 0.0008265155769 0.0008740011442 1.602155172e-05
59 2 36.58194 -23.68291534 -23.690408 0.003746329495 7.853116351e-07 0 2.932806602e-07
60 2 36.59950783 -23.68250113 -23.690362 0.003930433875 0.0005739954419 0.0006067503605 1.009250374e-05
61 2 37.02589653 -23.67131383 -23.688881 0.008783582645 0.0007776878272 0.0008250054545 1.619372939e-05
62 2 36.71189602 -23.67982686 -23.690515 0.005344069627 0.001390387168 0.001475779794 3.436613116e-05
63 2 36.78962367 -23.67814275 -23.690551 0.006204124217 0.0005637977549 0.0005996599036 1.001095758e-05
64 2 36.42642467 -23.68541088 -23.689487 0.002038057993 0.0005844344045 0.0006194384554 9.105178537e-06
65 2 36.4423543 -23.68559418 -23.68986 0.002132908676 0.000826668219 0.0008860124153 2.074533258e-05
66 2 36.39164409 -23.68624726 -23.689288 0.001520372299 0.001312283721 0.001396479144 2.724122645e-05
67 2 36.83059874 -23.67704953 -23.690457 0.006703737144 0.0005605067943 0.0005939831647 8.903854927e-06
68 2 36.8936692 -23.67527599 -23.689792 0.007258003031 0.0007876582358 0.0008340587509 1.727027859e-05
69 2 36.88495742 -23.67562381 -23.690006 0.007191094674 0.0005570824135 0.0005897694465 9.526351529e-06
70 2 36.7928657 -23.67798232 -23.690571 0.006294341914 0.0005623157724 0.0005939781141 8.388723761e-06
71 2 36.50844234 -23.6845524 -23.690213 0.002830300583 0.001007417857 0.001084315452 3.139012416e-05
72 2 36.74419477 -23.67922697 -23.690617 0.005695016183 0.0005656413793 0.0006024682564 9.800558521e-06
73 2 36.49448266 -23.68420852 -23.689761 0.002776240031 0.0008225588855 0.0008790688255 2.057348452e-05
74 2 36.83933705 -23.67673911 -23.69027 0.006765443122 6.519844753e-07 0 1.932645328e-07
75 2 36.5709148 -23.68309624 -23.690599 0.003751378456 0.0005763054745 0.0006137752031 9.64053194e-06
76 2 36.67683082 -23.68088394 -23.69061 0.004863030895 8.763722154e-07 0 3.577227735e-07
77 2 36.66115635 -23.68104805 -23.690603 0.004777473243 0.0008071491026 0.0008590331775 1.853779451e-05
78 2 36.25583797 -23.68810086 -23.687908 9.643140297e-05 0.0008433322083 0.0009010105438 2.010525639e-05
79 2 36.69315685 -23.68027964 -23.690688 0.005204179188 0.0008040458508 0.0008470064935 1.442630309e-05
80 2 36.46769977 -23.68522986 -23.689988 0.002379072105 0.000582797643 0.0006194465272 9.763877991e-06
81 2 36.44434113 -23.68541392 -23.689613 0.002099538974 0.0008243238024 0.0008740732235 1.862099134e-05
82 2 36.57453003 -23.68327227 -23.690678 0.003702863932 0.0005762034705 0.0006123757017 9.833686395e-06
83 2 36.54218785 -23.68361157 -23.69017 0.003279215982 0.0008176791024 0.0008750051428 1.921467334e-05
84 2 36.26350252 -23.68802292 -23.687892 6.545959421e-05 0.001032253375 0.001112070142 3.258468693e-05
85 2 36.49725495 -23.68460293 -23.690132 0.002764534796 0.0008196684205 0.000868018433 1.737365961e-05
86 2 36.66468316 -23.68110857 -23.690843 0.004867214562 0.0005702307401 0.0006081134763 9.414220354e-06
87 2 36.69098146 -23.68038294 -23.690598 0.005107529765 0.001139059341 0.001217674833 2.065664244e-05
88 2 36.7498524 -23.67919254 -23.690656 0.005731732304 0.0005658199142 0.0006024765556 1.01282457e-05
89 2 36.72620595 -23.67950047 -23.690254 0.005376762673 0.000982228163 0.001043496047 2.500732503e-05
90 2 36.7046344 -23.68037755 -23.690694 0.005158225462 0.0005678245814 0.0006010740387 9.481624858e-06
91 2 36.53215524 -23.68371939 -23.690097 0.003188802837 0.0008183268207 0.0008730234819 1.936710725e-05
92 2 36.28988463 -23.68778953 -23.688402 0.0003062337034 0.0005932101291 0.000632180354 1.068318332e-05
93 2 36.330155 -23.68704981 -23.688669 0.0008095960722 0.001023514966 0.001092474256 2.815195471e-05
94 2 36.65451876 -23.68118381 -23.690538 0.00467709413 0.0008073441424 0.0008610145179 1.797964329e-05
95 2 36.46623662 -23.68497164 -23.689722 0.002375181304 0.0005838510952 0.0006251287867 1.162407204e-05
96 2 36.73431174 -23.67954699 -23.690581 0.005517005697 6.747207817e-07 0 2.132659505e-07
97 2 36.34544239 -23.68680631 -23.688755 0.0009743458736 0.0005885973273 0.0006251143895 1.022234547e-05
98 2 36.9736935 -23.67299367 -23.689312 0.008159163152 0.0007819742462 0.0008290597083 1.760694069e-05
99 2 36.24487417 -23.68822174 -23.687388 0.0004168683363 0.001036416473 0.001120237475 3.421810799e-05
100 2 36.57555586 -23.68319244 -23.690664 0.003735779425 0.0005756998981 0.0006109402589 8.460885338e-06
101 2 36.94151938 -23.67402837 -23.68941 0.007690816419 0.0005547944902 0.0005883553348 9.667605439e-06
102 2 36.45547212 -23.68530561 -23.690035 0.002364693363 0.0008249402476 0.0008810062429 1.906781732e-05
103 2 36.88496132 -23.67563423 -23.690015 0.007190382809 0.0007901725196 0.0008450195264 1.940915728e-05
104 2 36.76103389 -23.67899294 -23.690752 0.005879530275 0.0005653529749 0.0005996415596 9.06138085e-06
105 2 36.45404349 -23.68506744 -23.689825 0.002378780018 0.000825185441 0.0008800215906 1.852267125e-05
106 2 36.74654739 -23.67929574 -23.690562 0.005633127695 0.0008017631076 0.0008560011682 1.842443213e-05
107 2 36.74084732 -23.67927675 -23.690622 0.005672626855 0.0007986783073 0.0008390017878 1.383930463e-05
108 2 36.33025646 -23.68714468 -23.688764 0.0008096599911 0.0008354959986 0.0008910185183 1.950545086e-05
109 2 36.44122368 -23.68556667 -23.690011 0.00222216729 0.0005839138323 0.0006194287691 9.095263314e-06
110 2 36.25348342 -23.68799518 -23.687696 0.0001495913818 0.001029561916 0.001087589996 2.368346966e-05
111 2 36.69693588 -23.68052902 -23.691019 0.005244991181 0.0008045111687 0.0008540035129 1.660792232e-05
112 2 36.3425194 -23.68713615 -23.689025 0.0009444245728 6.048393361e-07 0 2.3918647e-07
113 2 36.51656499 -23.68385666 -23.689952 0.003047670036 6.637963373e-07 0 2.603475876e-07
114 2 36.71447816 -23.68006157 -23.69061 0.005274216636 0.0008035446127 0.0008580011655 1.851139758e-05
115 2 36.62519495 -23.68220128 -23.690595 0.004196860813 0.0008113491549 0.0008680069124 1.944419944e-05
116 2 36.80154127 -23.67766382 -23.690231 0.006283591172 0.0005612910418 0.0005925892338 9.23512219e-06
117 2 36.77742539 -23.67845523 -23.690469 0.006006885092 0.0007980880242 0.0008500294113 1.880028262e-05
118 2 36.50183296 -23.68462479 -23.690482 0.002928604643 0.0008206653143 0.0008740102974 1.862862485e-05
119 2 36.93568763 -23.67391526 -23.689613 0.007848868449 0.0007836859569 0.0008320192305 1.723468517e-05
120 2 36.23289183 -23.68838681 -23.687426 0.0004804044944 0.001032041794 0.00109577735 2.600453986e-05
121 2 36.44295904 -23.68519521 -23.689562 0.002183395559 0.0005844757151 0.0006265237426 1.128889677e-05
122 2 36.59751671 -23.68271637 -23.6904 0.003841815909 3.610825148e-07 0 1.466586793e-07
123 2 36.76766724 -23.67885647 -23.690561 0.005852265419 0.0005645533899 0.0005982273815 8.625051768e-06
124 2 37.00025894 -23.67207453 -23.689107 0.0085162343 0.0007781106619 0.0008180073349 1.390580378e-05
125 2 36.58722353 -23.68265657 -23.690145 0.003744216713 0.000815913767 0.0008740766557 2.136045634e-05
126 2 36.79405605 -23.67803714 -23.690482 0.006222430739 0.000563070202 0.0005939983165 8.853542565e-06
127 2 36.45320348 -23.68530353 -23.689864 0.002280236753 0.0008267100983 0.0008860124153 2.061923928e-05
# Elastic_FCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
128 4 74.14589882 -46.43773689 -46.437936 4.977777772e-05 0.0007580062919 0.001265949446 0.0001549130008
129 4 74.26852111 -46.44163804 -46.438504 0.0007835093466 0.0007928704138 0.001492549497 0.0001864512424
130 4 74.05957274 -46.4350456 -46.436378 0.0003331000629 0.000501045122 0.000810592376 0.0001083761555
131 4 74.30647158 -46.44214696 -46.441551 0.0001489890131 0.0009248081405 0.001283675193 0.0001072340337
132 4 73.40902276 -46.41147984 -46.416957 0.001369290658 0.0008053997592 0.001186145859 0.00010805291
133 4 74.1804881 -46.43910949 -46.440495 0.000346377798 0.0008002026566 0.001212440514 9.528590247e-05
134 4 74.17596744 -46.43848913 -46.437972 0.0001292833847 0.001183921884 0.002358226452 0.0002970860066
135 4 74.73528136 -46.45170361 -46.44586 0.001460903385 0.001133139777 0.002033949852 0.0002537828814
136 4 74.0787509 -46.43566767 -46.435744 1.908313726e-05 0.0008616113593 0.001690849491 0.0002669026715
137 4 74.24609528 -46.44080156 -46.438209 0.0006481400478 0.0007503717979 0.001160049999 9.912563445e-05
138 4 73.73005434 -46.42419116 -46.42629 0.0005247105691 0.0004976402642 0.0005297018029 1.258359709e-05
139 4 74.33993289 -46.44322432 -46.443301 1.917100383e-05 0.0009242720079 0.001818421568 0.0002230028975
140 4 74.20715045 -46.43973495 -46.439002 0.0001832366414 0.001024144871 0.001416973535 0.0001023494159
141 4 73.89686848 -46.43019548 -46.432438 0.0005606290131 0.0009638851957 0.001010469198 5.947391544e-05
142 4 73.27773838 -46.40573759 -46.412654 0.001729102505 0.001208977045 0.001801959766 0.0001722771521
143 4 74.40027968 -46.44461578 -46.443231 0.0003461945846 0.0007381685163 0.001691590967 0.000203952546
144 4 73.86123747 -46.42927593 -46.431513 0.0005592673238 0.001235982264 0.001680544852 0.0001101441056
145 4 73.96908649 -46.43260512 -46.435608 0.00075071992 0.0007552771558 0.0009593039143 4.8360346e-05
146 4 74.18717232 -46.43958279 -46.437689 0.0004734476282 0.0007940403628 0.001217708504 0.0001255353934
147 4 73.76897316 -46.42538037 -46.428447 0.0007666567748 0.0009193516438 0.002060081552 0.0002986539508
148 4 73.9161373 -46.43089812 -46.432255 0.0003392206286 0.0005851688476 0.0006274201144 5.2269038e-05
149 4 74.36502962 -46.44349609 -46.442315 0.0002952728767 0.0009310955601 0.002424436842 0.0003920459666
150 4 74.11860796 -46.43739757 -46.436613 0.000196142977 0.000500599652 0.0005321240457 3.638443329e-05
151 4 73.86741001 -46.42888891 -46.430825 0.0004840235444 0.0008314322693 0.001399987143 0.0001492928826
152 4 73.94132612 -46.43138243 -46.43312 0.0004343916658 0.000497190216 0.0007272771136 6.162416996e-05
153 4 73.9811119 -46.43319832 -46.434347 0.0002871694162 0.0007640293471 0.001284451634 0.0001467135868
154 4 73.82698041 -46.42754584 -46.430573 0.0007567894836 0.0007803196447 0.001315746176 0.000130450336
155 4 74.70690467 -46.45123291 -46.445665 0.001391976789 0.0009128197805 0.00180789159 0.0002496723251
156 4 74.08446722 -46.43563009 -46.435898 6.697704207e-05 0.0007591988888 0.001869300939 0.0002563052659
157 4 74.25274774 -46.44120365 -46.442107 0.0002258380937 0.0005574034148 0.0006020930161 2.324961995e-05
158 4 74.05043726 -46.4350098 -46.434432 0.000144451142 0.0008611268258 0.001092982159 9.017555815e-05
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221 4 73.21819832 -46.41838059 -46.409824 0.002139146493 0.000869266422 0.001759573812 0.0002125030798
222 4 74.35772636 -46.45658501 -46.440329 0.004064003571 0.0006179175895 0.0009534044263 8.737056687e-05
223 4 74.17615527 -46.45177345 -46.43773 0.003510863227 0.0007631782432 0.000926180328 6.446678544e-05
224 4 73.43860935 -46.42775851 -46.416525 0.002808376504 0.0006623120602 0.0007573664899 4.251238593e-05
225 4 74.31356506 -46.45553467 -46.440293 0.003810417423 0.0008201865047 0.0007725386722 1.244768931e-05
226 4 74.25452523 -46.45450407 -46.43839 0.004028516496 0.0006244313724 0.0005612022808 1.898089464e-05
227 4 74.27331932 -46.45546024 -46.438916 0.004136061164 0.0008098610529 0.001650878554 0.0001889274542
# GSF_110.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
228 24 828.0362386 -278.8565431 -279.068761 0.00884241053 1.256467488 1.756353161 0.05147748088
229 24 828.0362386 -279.8906755 -279.784296 0.004432481137 0.9837376748 0.9057668891 0.04530617567
230 24 828.0362386 -279.9855689 -279.901657 0.003496329946 0.5437520363 0.001565946359 0.02630584952
231 24 828.0362386 -279.6358341 -279.584238 0.002149836895 1.366345904 1.035572248 0.05866362655
232 24 828.0362386 -279.8906788 -279.784283 0.004433158764 0.9837304986 0.9056396189 0.04530264792
233 24 828.0362386 -279.2626857 -279.302158 0.001644679061 1.823229154 1.771965137 0.06079521213
234 24 828.0362386 -279.6168583 -279.55564 0.002550761293 1.59474416 1.405626506 0.05621460711
235 24 828.0362386 -279.0247621 -279.246939 0.009257370765 1.056637844 0.4813964151 0.05829919761
236 24 828.0362386 -279.2626907 -279.302157 0.001644429805 1.823236869 1.771953347 0.06079389345
237 24 828.0362386 -279.0246102 -279.246935 0.009263534933 1.057239919 0.4809484798 0.05825124616
238 24 828.0362386 -279.9855178 -279.896025 0.003728864801 0.5432891464 0.01060549839 0.02624925791
239 24 828.0362386 -279.6357451 -279.584237 0.002146171098 1.367397194 1.035836121 0.05866158171
240 24 828.0362386 -278.9679742 -279.124427 0.006518865028 1.537792854 1.809545887 0.06158995045
241 24 828.0362386 -279.3090023 -279.379366 0.002931819836 1.425872718 0.8982692706 0.05974280483
242 24 828.0362386 -279.308967 -279.37937 0.002933459274 1.426108897 0.898081355 0.05974851115
243 24 828.0362386 -278.9679713 -279.124427 0.006518985491 1.537782059 1.809523374 0.06159009503
244 24 828.0362386 -279.9855689 -279.901657 0.003496329946 0.5437520374 0.001570374478 0.02630362414
245 24 828.0362386 -279.8927779 -279.79264 0.004172411542 0.9365672266 0.8392614852 0.04790551261
246 24 828.0362386 -279.9855178 -279.896025 0.003728864801 0.5432891453 0.01060243293 0.02624942801
247 24 828.0362386 -278.9127235 -279.206496 0.01224052222 0.6560211144 0.005326518563 0.04091291383
248 24 828.0362386 -279.6168634 -279.55564 0.00255097697 1.594743654 1.4056319 0.05621531428
249 24 828.0362386 -279.8927868 -279.79264 0.004172783713 0.9364926305 0.8392625708 0.04790471101
228 24 828.0362386 -278.841059 -279.068761 0.009487584525 2.72614833 1.756353161 0.06344242408
229 24 828.0362386 -280.0438878 -279.784296 0.01081632666 1.025836721 0.9057668891 0.03431923951
230 24 828.0362386 -280.1389453 -279.901657 0.009887012289 0.3820871277 0.001565946359 0.02063932785
231 24 828.0362386 -279.7578636 -279.584238 0.007234401488 1.64648385 1.035572248 0.0631725447
232 24 828.0362386 -280.0438906 -279.784283 0.01081698239 1.025825727 0.9056396189 0.03433378444
233 24 828.0362386 -279.2779929 -279.302158 0.001006878324 2.597392679 1.771965137 0.07498220005
234 24 828.0362386 -279.7119341 -279.55564 0.006512253793 2.085996291 1.405626506 0.06414554104
235 24 828.0362386 -279.1342145 -279.246939 0.0046968562 1.71457265 0.4813964151 0.09091187564
236 24 828.0362386 -279.2779974 -279.302157 0.001006648695 2.597391427 1.771953347 0.07498197786
237 24 828.0362386 -279.1342234 -279.246935 0.004696314982 1.714140478 0.4809484798 0.09087970171
238 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173916 0.01060549839 0.02057247804
239 24 828.0362386 -279.7581378 -279.584237 0.007245867803 1.645952076 1.035836121 0.06318595996
240 24 828.0362386 -278.9562357 -279.124427 0.007007970806 2.699607312 1.809545887 0.07438805388
241 24 828.0362386 -279.4052861 -279.379366 0.001080005822 1.874556379 0.8982692706 0.08646597374
242 24 828.0362386 -279.4051598 -279.37937 0.001074576375 1.874858015 0.898081355 0.08649972049
243 24 828.0362386 -278.9562335 -279.124427 0.007008064278 2.69960878 1.809523374 0.07438948099
244 24 828.0362386 -280.1389453 -279.901657 0.009887012288 0.3820871302 0.001570374478 0.02063719036
245 24 828.0362386 -280.0482206 -279.79264 0.01064919009 0.9069086412 0.8392614852 0.03243660465
246 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173892 0.01060243293 0.02057250605
247 24 828.0362386 -279.0366629 -279.206496 0.007076380652 1.638514504 0.005326518563 0.08048169608
248 24 828.0362386 -279.7119391 -279.55564 0.006512462147 2.085987982 1.4056319 0.06414587415
249 24 828.0362386 -280.0482407 -279.79264 0.0106500307 0.9067923341 0.8392625708 0.03242814737
# GSF_112.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
250 30 1075.650827 -344.9649936 -345.175835 0.007028045401 1.824277067 1.057395322 0.06767088379
251 30 1075.650827 -346.6372643 -346.361714 0.009185008801 1.212447793 1.220284939 0.0518228667
252 30 1075.650827 -346.0996806 -345.795524 0.01013855364 2.074559425 2.112860875 0.05606480427
253 30 1075.650827 -344.7280048 -345.164602 0.01455323871 2.055944476 1.765832199 0.05453853965
254 30 1075.650827 -346.8075702 -346.593523 0.007134907583 0.7292885354 0.01148867129 0.05478892337
255 30 1075.650827 -346.6119066 -346.396186 0.007190686192 1.417586653 0.9954683928 0.06448697912
256 30 1075.650827 -344.9278501 -345.319406 0.01305186302 2.486024454 1.772040852 0.0604078804
257 30 1075.650827 -345.4538275 -345.594794 0.004698882831 2.654360962 1.516014157 0.07318802801
258 30 1075.650827 -346.0897545 -345.98566 0.00346981812 2.222056549 1.406252265 0.07377719261
259 30 1075.650827 -345.5371748 -345.383994 0.005106027107 1.94279858 0.963574308 0.06626681948
260 30 1075.650827 -346.8076152 -346.582564 0.007501706217 0.7295008894 0.0126740587 0.05485193126
261 30 1075.650827 -345.3513957 -345.452139 0.003358110458 3.516505089 2.787719406 0.0833138344
262 30 1075.650827 -346.8075728 -346.593523 0.007134993308 0.7292713747 0.01148834 0.05478814795
263 30 1075.650827 -345.4031291 -345.281949 0.004039338109 2.350924882 1.873142686 0.06504604962
264 30 1075.650827 -346.0710525 -345.928661 0.004746382876 2.71395353 2.100874472 0.07900720207
265 30 1075.650827 -344.7648319 -345.111657 0.01156083551 3.420290291 3.358068319 0.07195517952
266 30 1075.650827 -346.6271168 -346.367123 0.008666459828 1.309083618 1.335797131 0.05280244013
267 30 1075.650827 -346.8076239 -346.582565 0.007501963803 0.7290674311 0.01254743735 0.0548415869
268 30 1075.650827 -344.558886 -344.91356 0.01182246624 2.831191281 3.441834403 0.07248927525
269 30 1075.650827 -346.1710422 -345.836703 0.01114463898 1.766439383 1.608769148 0.05038575671
270 30 1075.650827 -344.8031917 -344.984307 0.006037177924 2.373757277 2.542628782 0.0689962124
271 30 1075.650827 -346.619144 -346.393931 0.007507101293 1.53744705 1.211680725 0.0666772296
250 30 1075.650827 -344.9605862 -345.175835 0.007174959837 2.758670887 1.057395322 0.1516335514
251 30 1075.650827 -346.7372372 -346.361714 0.01251743884 1.674795443 1.220284939 0.09596890025
252 30 1075.650827 -346.1686185 -345.795524 0.0124364846 2.551456269 2.112860875 0.10755288
253 30 1075.650827 -344.7305027 -345.164602 0.01446997792 3.364761799 1.765832199 0.1653996186
254 30 1075.650827 -346.8954513 -346.593523 0.01006427501 1.339499116 0.01148867129 0.08728300098
255 30 1075.650827 -346.7069529 -346.396186 0.01035889573 1.846653973 0.9954683928 0.0997929511
256 30 1075.650827 -344.9126927 -345.319406 0.01355711079 3.783666896 1.772040852 0.183536504
257 30 1075.650827 -345.4584504 -345.594794 0.004544785997 3.694055476 1.516014157 0.1747792949
258 30 1075.650827 -346.1486771 -345.98566 0.005433902737 2.934925448 1.406252265 0.1397537989
259 30 1075.650827 -345.5181007 -345.383994 0.004470222189 2.558293533 0.963574308 0.1353120364
260 30 1075.650827 -346.895074 -346.582564 0.0104170008 1.340303189 0.0126740587 0.08735504366
261 30 1075.650827 -345.1232455 -345.452139 0.01096311785 4.843836486 2.787719406 0.1587318223
262 30 1075.650827 -346.8954616 -346.593523 0.01006462081 1.339471698 0.01148834 0.08728175903
263 30 1075.650827 -345.3878123 -345.281949 0.00352877514 3.043883494 1.873142686 0.1266226476
264 30 1075.650827 -346.0211337 -345.928661 0.003082421722 3.704012513 2.100874472 0.1385926707
265 30 1075.650827 -344.4666474 -345.111657 0.021500321 5.06094108 3.358068319 0.1556709809
266 30 1075.650827 -346.7313839 -346.367123 0.01214203028 1.743704873 1.335797131 0.09640035849
267 30 1075.650827 -346.8950084 -346.582565 0.01041477963 1.340257775 0.01254743735 0.08735401526
268 30 1075.650827 -344.3283906 -344.91356 0.01950564676 4.516603813 3.441834403 0.1385132972
269 30 1075.650827 -346.2085632 -345.836703 0.01239534037 2.265804505 1.608769148 0.1081261351
270 30 1075.650827 -344.700705 -344.984307 0.00945340055 3.625655523 2.542628782 0.1276641401
271 30 1075.650827 -346.7005544 -346.393931 0.01022078085 2.065166533 1.211680725 0.1018842139
# Liquid.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
272 100 2002.996789 -1105.231809 -1105.601723 0.003699138194 31.93361219 31.39853886 0.3605924612
273 100 2002.996789 -1100.048286 -1099.673012 0.003752740408 34.04382223 32.03167218 0.3801389343
274 100 2002.996789 -1122.950971 -1121.31506 0.01635910776 20.51802979 20.81076453 0.3053007331
272 100 2002.996789 -1105.503318 -1105.601723 0.0009840494819 33.67286931 31.39853886 0.5196524452
273 100 2002.996789 -1100.916702 -1099.673012 0.01243690338 34.89744975 32.03167218 0.5697884714
274 100 2002.996789 -1125.248108 -1121.31506 0.0393304842 23.10428082 20.81076453 0.4236223838
# Surface.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
275 24 828.0362197 -279.9855174 -279.911828 0.00307039097 0.543288937 0.002753093533 0.02662369048
276 48 1756.536679 -553.720609 -555.359452 0.0341425618 1.32792499 0.003020630398 0.05062733253
277 40 1394.433693 -459.4032432 -459.216162 0.004677029808 5.707232519 5.0461364 0.06575417121
278 40 1394.433693 -460.9406827 -461.144076 0.005084831715 1.226813498 0.005582740008 0.05122491857
279 24 828.0362197 -279.8655605 -279.635146 0.009600605095 1.408377316 1.288799837 0.01913613462
280 30 1075.65076 -346.8075697 -346.592525 0.007168155546 0.7292894102 0.008446203407 0.05455582493
281 30 1075.65076 -346.0293205 -345.744506 0.009493817024 3.606285447 3.124961367 0.05701335452
275 24 828.0362197 -280.1388649 -279.911828 0.009459871579 0.3833166854 0.002753093533 0.02099588504
276 48 1756.536679 -551.9765069 -555.359452 0.07047802342 5.695770456 0.003020630398 0.1710474837
277 40 1394.433693 -457.8965908 -459.216162 0.03298928103 6.476050258 5.0461364 0.1141155334
278 40 1394.433693 -459.4317425 -461.144076 0.04280833672 2.948762274 0.005582740008 0.1122771175
279 24 828.0362197 -279.9357878 -279.635146 0.01252674305 2.282528657 1.288799837 0.04892859515
280 30 1075.65076 -346.8954518 -346.592525 0.01009755978 1.339498644 0.008446203407 0.08713648041
281 30 1075.65076 -345.7511061 -345.744506 0.0002200020602 4.894457811 3.124961367 0.1246204548
# Volume_A15.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
282 8 300.763 -67.00211072 -66.990732 0.001422340526 2.651635999e-14 0 4.496299415e-15
283 8 97.336 -72.96680397 -72.957807 0.00112462123 4.138151186e-13 0 6.631061533e-14
284 8 140.608 -94.17243561 -94.145745 0.003336326154 1.673692449e-13 0 2.404187472e-14
285 8 148.877 -94.5247675 -94.554682 0.003739312923 1.177295187e-13 0 1.964763325e-14
286 8 103.823 -79.40278453 -79.438363 0.004447308954 3.694816886e-13 0 6.439453841e-14
287 8 287.496 -69.64880149 -69.627817 0.002623060816 2.224194614e-14 0 3.564010735e-15
288 8 226.981 -82.58574187 -82.604907 0.002395640945 2.457311331e-14 0 3.26903369e-15
289 8 64 14.91754976 14.89048 0.003383720235 1.617184826e-12 0 2.671720383e-13
290 8 157.464 -94.2925378 -94.367599 0.009382649855 6.644959591e-14 0 1.107198171e-14
291 8 195.112 -89.21981891 -89.248227 0.003551011564 4.812363832e-14 0 7.213657893e-15
292 8 205.379 -87.19055643 -87.211997 0.002680071448 5.441242046e-14 0 9.816384952e-15
293 8 166.375 -93.58572611 -93.66897 0.01040548664 6.884833673e-14 0 1.177896312e-14
294 8 68.921 -8.066154085 -7.989166 0.009623510566 1.649852842e-12 0 2.642371793e-13
295 8 216 -84.963451 -84.982834 0.002422875025 2.491328031e-14 0 3.749941648e-15
296 8 175.616 -92.47115424 -92.536373 0.008152344748 7.201502359e-14 0 1.123793958e-14
297 8 74.088 -26.75167854 -26.77612 0.003055181999 1.193084873e-12 0 1.92865237e-13
298 8 250.047 -77.53664632 -77.544107 0.0009325849132 2.307666185e-14 0 3.635711645e-15
299 8 238.328 -80.09858767 -80.114217 0.001953666808 4.462620321e-14 0 6.223366295e-15
300 8 79.507 -42.08958939 -42.143041 0.006681451198 9.257392066e-13 0 1.61989823e-13
301 8 185.193 -90.99870998 -91.040671 0.005245127037 5.425124507e-14 0 8.470682662e-15
302 8 110.592 -84.43239362 -84.499231 0.008354672769 2.922476594e-13 0 4.951739741e-14
303 8 328.509 -61.71305818 -61.825173 0.01401435208 1.975787159e-14 0 2.944967659e-15
304 8 125 -91.17544063 -91.156873 0.002320953406 1.373431141e-13 0 2.120726391e-14
305 8 85.184 -54.66314991 -54.658744 0.0005507393391 6.498019988e-13 0 1.03139951e-13
306 8 274.625 -72.29366725 -72.277255 0.002051530782 2.719756268e-14 0 4.215441288e-15
307 8 262.144 -74.92789985 -74.923334 0.0005707312568 2.09774975e-14 0 3.177043718e-15
308 8 91.125 -64.83470334 -64.798066 0.00457966782 5.72434976e-13 0 8.216595723e-14
309 8 132.651 -93.09990078 -93.048342 0.006444846928 2.069825319e-13 0 3.182927816e-14
310 8 314.432 -64.35708568 -64.38702 0.003741790297 3.663453064e-14 0 5.697289325e-15
311 8 117.649 -88.30639533 -88.352871 0.005809459346 2.91835844e-13 0 4.497446889e-14
282 8 300.763 -66.50302875 -66.990732 0.06096290654 2.070805005e-14 0 3.631153386e-15
283 8 97.336 -72.7500097 -72.957807 0.0259746619 1.511672159e-13 0 2.34376219e-14
284 8 140.608 -94.15533159 -94.145745 0.001198324285 4.305382145e-14 0 7.202015931e-15
285 8 148.877 -94.40707976 -94.554682 0.01845027963 6.136765249e-14 0 9.639893091e-15
286 8 103.823 -79.45083183 -79.438363 0.001558603801 1.609809698e-13 0 2.60299852e-14
287 8 287.496 -69.43914663 -69.627817 0.02358379567 1.679738342e-14 0 2.405958061e-15
288 8 226.981 -83.07759075 -82.604907 0.05908546842 1.915338855e-14 0 3.19969428e-15
289 8 64 14.38834338 14.89048 0.06276707694 2.845182834e-13 0 4.143528619e-14
290 8 157.464 -94.12106502 -94.367599 0.03081674698 5.687176521e-14 0 8.093288733e-15
291 8 195.112 -89.39236137 -89.248227 0.01801679589 1.96773723e-14 0 2.981507011e-15
292 8 205.379 -87.50415026 -87.211997 0.03651915708 1.790014153e-14 0 2.869444878e-15
293 8 166.375 -93.42125042 -93.66897 0.03096494702 3.451919285e-14 0 5.078779068e-15
294 8 68.921 -8.019333013 -7.989166 0.00377087664 3.170493305e-13 0 5.512970871e-14
295 8 216 -85.39060669 -84.982834 0.05097158636 1.480632601e-14 0 2.551713885e-15
296 8 175.616 -92.37850184 -92.536373 0.0197338953 4.210923433e-14 0 7.366403503e-15
297 8 74.088 -26.52314908 -26.77612 0.03162136555 2.834024822e-13 0 4.449131336e-14
298 8 250.047 -77.95455872 -77.544107 0.05130646502 1.025536434e-14 0 1.6376226e-15
299 8 238.328 -80.59031989 -80.114217 0.05951286173 2.062607247e-14 0 3.232026083e-15
300 8 79.507 -41.81723351 -42.143041 0.04072593647 1.873388141e-13 0 3.220411762e-14
301 8 185.193 -91.02736747 -91.040671 0.001662941488 2.121249823e-14 0 3.546388897e-15
302 8 110.592 -84.779921 -84.499231 0.0350862494 6.310661738e-14 0 1.028675525e-14
303 8 328.509 -60.69292471 -61.825173 0.1415310366 2.084564541e-14 0 3.412598138e-15
304 8 125 -91.53133046 -91.156873 0.04680718267 4.773938494e-14 0 7.628169861e-15
305 8 85.184 -54.31160005 -54.658744 0.04339299433 2.310159953e-13 0 3.878047002e-14
306 8 274.625 -72.3485476 -72.277255 0.008911575333 4.228157489e-15 0 7.178394468e-16
307 8 262.144 -75.1975391 -74.923334 0.03427563809 6.697991002e-15 0 1.186384096e-15
308 8 91.125 -64.47776052 -64.798066 0.04003818449 1.200414571e-13 0 2.078500884e-14
309 8 132.651 -93.23477035 -93.048342 0.02330354336 5.474054227e-14 0 9.286802922e-15
310 8 314.432 -63.57553771 -64.38702 0.1014352867 4.52512488e-15 0 7.37955468e-16
311 8 117.649 -88.79067691 -88.352871 0.05472573815 7.294269496e-14 0 1.208396102e-14
# Volume_BCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
312 2 74.088 -16.68511674 -16.763625 0.03925413136 2.264419547e-15 0 7.401486831e-16
313 2 13.824 16.36897512 16.314145 0.02741506046 1.276566703e-12 0 4.09746311e-13
314 2 27 -21.21187309 -21.209071 0.001401043567 5.024293136e-14 0 1.657932212e-14
315 2 21.952 -15.77028666 -15.780524 0.005118671171 3.088780127e-13 0 1.196080272e-13
316 2 24.389 -19.01259482 -19.002205 0.005194909925 5.762720599e-14 0 1.881828027e-14
317 2 29.791 -22.64604984 -22.620568 0.01274091911 3.657742603e-14 0 1.065814104e-14
318 2 15.625 4.054805397 4.096885 0.02103980173 1.189273226e-12 0 3.611925573e-13
319 2 10.648 56.26548696 56.26276 0.001363481826 4.717097082e-12 0 1.573778145e-12
320 2 46.656 -22.58541626 -22.585113 0.0001516282628 5.19489476e-14 0 2.10202226e-14
321 2 50.653 -21.79073862 -21.795501 0.002381191888 5.958081968e-15 0 2.072416313e-15
322 2 12.167 33.08450329 33.110078 0.01278735434 8.874675925e-14 0 3.3158661e-14
323 2 54.872 -20.87707002 -20.885998 0.004463988191 1.053235412e-14 0 3.950543596e-15
324 2 39.304 -23.5812516 -23.601336 0.01004220206 4.49386684e-14 0 1.421085472e-14
325 2 42.875 -23.20441324 -23.207313 0.001449878075 1.421085472e-14 0 4.736951572e-15
326 2 59.319 -19.88594934 -19.898089 0.006069829158 3.244411908e-14 0 1.261028319e-14
327 2 32.768 -23.42516447 -23.405474 0.009845236296 5.364480014e-14 0 2.131628207e-14
328 2 17.576 -4.79574662 -4.781324 0.007211310011 1.842793647e-13 0 6.217248938e-14
329 2 64 -18.84572718 -18.864936 0.009604411802 2.962444526e-15 0 9.62193288e-16
330 2 68.921 -17.77479849 -17.813086 0.01914375282 2.264419547e-15 0 7.401486831e-16
331 2 19.683 -11.16052541 -11.197201 0.0183377973 1.664570528e-13 0 6.75015599e-14
332 2 35.937 -23.68631826 -23.696705 0.005193369583 3.09718398e-14 0 1.184237893e-14
312 2 74.088 -16.41904747 -16.763625 0.1722887642 6.280369835e-16 0 1.480297366e-16
313 2 13.824 16.22924421 16.314145 0.04245039628 5.418579475e-13 0 1.921425981e-13
314 2 27 -21.21097711 -21.209071 0.0009530541749 1.406385731e-20 0 4.926438324e-21
315 2 21.952 -15.82599793 -15.780524 0.02273696417 1.519568058e-13 0 5.939693182e-14
316 2 24.389 -19.01309058 -19.002205 0.005442788415 1.715070279e-14 0 7.001343949e-15
317 2 29.791 -22.67048777 -22.620568 0.0249598862 1.447213082e-14 0 5.773159728e-15
318 2 15.625 4.09580239 4.096885 0.000541304822 7.09075162e-14 0 2.460069185e-14
319 2 10.648 56.21520102 56.26276 0.0237794897 5.714115892e-13 0 1.989103326e-13
320 2 46.656 -22.54194178 -22.585113 0.02158560863 5.178925639e-15 0 2.072416313e-15
321 2 50.653 -21.73865047 -21.795501 0.02842526716 1.776356839e-15 0 5.921189465e-16
322 2 12.167 33.26085584 33.110078 0.07538892226 1.853008459e-13 0 4.618527782e-14
323 2 54.872 -20.80030781 -20.885998 0.04284509578 4.945168153e-15 0 1.776356839e-15
324 2 39.304 -23.54386901 -23.601336 0.0287334932 4.615110447e-15 0 1.480297366e-15
325 2 42.875 -23.16144783 -23.207313 0.0229325837 1.256073967e-15 0 2.960594732e-16
326 2 59.319 -19.76694673 -19.898089 0.06557113644 3.38994561e-14 0 1.376676551e-14
327 2 32.768 -23.46365392 -23.405474 0.02908995949 1.404684427e-14 0 5.69914486e-15
328 2 17.576 -4.670020201 -4.781324 0.05565189926 7.497614828e-14 0 2.324066865e-14
329 2 64 -18.67254284 -18.864936 0.0961965785 8.881784197e-16 0 2.960594732e-16
330 2 68.921 -17.54726712 -17.813086 0.132909438 1.986027323e-15 0 5.921189465e-16
331 2 19.683 -11.12327166 -11.197201 0.03696466895 2.353149064e-14 0 8.474702421e-15
332 2 35.937 -23.68985458 -23.696705 0.003425209136 1.008776768e-14 0 2.664535259e-15
# Volume_FCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error
333 4 39.304 -19.0530601 -19.075994 0.00573347424 4.870371327e-13 0 1.158494597e-13
334 4 140.608 -34.89181988 -34.873619 0.004550220471 3.571521848e-16 0 6.145437519e-17
335 4 97.336 -44.0023309 -43.950003 0.01308197621 1.258804826e-14 0 3.086324954e-15
336 4 54.872 -41.09543083 -40.991909 0.02588045765 7.511529054e-14 0 1.643072252e-14
337 4 59.319 -43.50775917 -43.453929 0.01345754157 1.48328674e-13 0 3.591347416e-14
338 4 103.823 -42.71001295 -42.686077 0.005983988388 1.158954979e-14 0 2.702058254e-15
339 4 148.877 -33.23623206 -33.224653 0.002894765836 3.760274875e-15 0 8.828209033e-16
340 4 42.875 -26.80205389 -26.862709 0.01516377827 1.89090911e-13 0 4.283726152e-14
341 4 195.112 -25.58225506 -25.519883 0.01559301548 9.021076414e-17 0 1.300620875e-17
342 4 32.768 3.439113073 3.463071 0.005989481831 5.149794242e-13 0 1.212085987e-13
343 4 157.464 -31.61362058 -31.59595 0.004417644795 1.924210302e-15 0 4.524687152e-16
344 4 64 -45.07795443 -45.100466 0.005627893676 8.514576411e-14 0 2.04250796e-14
345 4 68.921 -46.02881398 -46.052258 0.005861004125 3.112390759e-14 0 6.640644387e-15
346 4 166.375 -30.036061 -30.001189 0.008718001183 2.021500767e-15 0 4.889815791e-16
347 4 216 -22.76239204 -22.8504 0.02200199108 1.362634334e-17 0 1.605879963e-18
348 4 35.937 -9.171320375 -9.164691 0.001657343655 9.474410518e-13 0 2.141435177e-13
349 4 205.379 -24.16544409 -24.150343 0.003775271327 7.126159632e-17 0 9.892077977e-18
350 4 74.088 -46.43582521 -46.426795 0.002257552775 2.937909011e-14 0 6.608476981e-15
351 4 175.616 -28.50766632 -28.451145 0.01413033122 1.241622685e-14 0 3.379996616e-15
352 4 27 40.3876743 40.341566 0.01152707469 9.429935267e-13 0 2.463954797e-13
353 4 29.791 19.56248847 19.617912 0.01385588305 1.979869349e-12 0 5.348169824e-13
354 4 185.193 -27.02575652 -26.954384 0.01784312891 7.327716062e-17 0 1.026317441e-17
355 4 79.507 -46.37114198 -46.323696 0.01186149579 3.510812338e-14 0 9.471312029e-15
356 4 85.184 -45.90296 -45.828947 0.01850324956 8.279161442e-14 0 2.294426778e-14
357 4 125 -38.2088675 -38.16029 0.01214437563 1.094273598e-14 0 3.093989755e-15
358 4 46.656 -32.88896973 -32.919741 0.007692818206 3.722873472e-13 0 9.33252318e-14
359 4 110.592 -41.29854704 -41.272675 0.006468010849 3.124001447e-14 0 8.656937841e-15
360 4 117.649 -39.8007555 -39.753322 0.01185837394 6.979305395e-15 0 1.480935345e-15
361 4 50.653 -37.59507535 -37.547435 0.01191008722 1.626035248e-13 0 4.03236472e-14
362 4 132.651 -36.55944776 -36.52595 0.008374440174 3.586800027e-15 0 8.642625101e-16
363 4 91.125 -45.09230638 -45.016087 0.01905484377 1.010713419e-14 0 2.218133085e-15
333 4 39.304 -19.04121552 -19.075994 0.008694620252 6.149369336e-14 0 1.428891727e-14
334 4 140.608 -35.2532829 -34.873619 0.09491597585 7.957989219e-17 0 1.134599802e-17
335 4 97.336 -43.9090385 -43.950003 0.01024112443 7.574797037e-15 0 1.788016838e-15
336 4 54.872 -41.05446227 -40.991909 0.01563831745 1.796862215e-14 0 4.435977049e-15
337 4 59.319 -43.40999789 -43.453929 0.01098277722 1.046405685e-13 0 2.961707847e-14
338 4 103.823 -42.63532355 -42.686077 0.01268836179 3.517805391e-15 0 6.656576249e-16
339 4 148.877 -33.58964547 -33.224653 0.09124811866 2.796922432e-17 0 3.296204697e-18
340 4 42.875 -26.84997559 -26.862709 0.003183352242 4.993644842e-14 0 1.246283169e-14
341 4 195.112 -25.57828561 -25.519883 0.01460065321 6.262788848e-18 0 7.380767439e-19
342 4 32.768 3.274215362 3.463071 0.04721390959 9.948372023e-14 0 2.374605142e-14
343 4 157.464 -31.91218765 -31.59595 0.07905941145 3.590442174e-17 0 4.231376681e-18
344 4 64 -45.05473725 -45.100466 0.01143218814 7.562525825e-15 0 1.666864843e-15
345 4 68.921 -46.04331303 -46.052258 0.00223624348 6.855212567e-15 0 1.378349022e-15
346 4 166.375 -30.24680982 -30.001189 0.06140520551 2.79275228e-16 0 5.521613788e-17
347 4 216 -22.95485573 -22.8504 0.0261139317 8.601683942e-17 0 1.387778781e-17
348 4 35.937 -9.215415972 -9.164691 0.01268124304 4.969532234e-14 0 1.263413564e-14
349 4 205.379 -24.20645976 -24.150343 0.01402919094 2.781506571e-18 0 3.27803693e-19
350 4 74.088 -46.44951294 -46.426795 0.005679485175 2.85713622e-15 0 6.197108218e-16
351 4 175.616 -28.6196086 -28.451145 0.04211589966 1.86333623e-14 0 5.371024787e-15
352 4 27 40.45415394 40.341566 0.02814698381 1.551476694e-13 0 3.460228053e-14
353 4 29.791 19.42166569 19.617912 0.04906157638 1.634591539e-13 0 3.962354174e-14
354 4 185.193 -27.05578107 -26.954384 0.02534926785 2.245157412e-16 0 3.780164124e-17
355 4 79.507 -46.36425383 -46.323696 0.01013945845 2.859655697e-15 0 5.273443409e-16
356 4 85.184 -45.86352273 -45.828947 0.008643931747 2.873384493e-14 0 8.068879454e-15
357 4 125 -38.44027502 -38.16029 0.06999625451 1.884407822e-15 0 4.441941036e-16
358 4 46.656 -32.9716863 -32.919741 0.01298632582 9.519985681e-14 0 2.466053981e-14
359 4 110.592 -41.29864314 -41.272675 0.006492034437 5.006706748e-14 0 1.431785829e-14
360 4 117.649 -39.91686354 -39.753322 0.04088538616 6.682640242e-15 0 1.556171529e-15
361 4 50.653 -37.65718146 -37.547435 0.02743661618 1.888595639e-14 0 4.827446313e-15
362 4 132.651 -36.87810682 -36.52595 0.08803920495 3.379801177e-17 0 3.983133886e-18
363 4 91.125 -45.01844386 -45.016087 0.0005892156793 6.396592464e-15 0 1.477601422e-15

26
examples/PACKAGES/pod/Ta/Ta_training_errors.pod
View File

@ -2,19 +2,19 @@
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173
Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028
Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084617 0.106168
Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005
Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194
GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895
GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550
Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447820
Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693
Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000
Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000
Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000
Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797
Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375
Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585
Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020
Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178
GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638
GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553
Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300
Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034
Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000
Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.003373 0.006207 0.096395 0.176283
All files 363 4224 0.012618 0.024806 0.125879 0.247229
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************

9
examples/PACKAGES/pod/Ta/in.pod
View File

@ -1,13 +1,13 @@
# Demonstrate POD potential for InP
# Demonstrate POD Ta potential
# Initialize simulation
variable nsteps index 100
variable nrep equal 4
variable a equal 3.816
variable a equal 3.316
units metal
# generate the box and atom positions using a FCC lattice
# generate the box and atom positions using a BCC lattice
variable nx equal ${nrep}
variable ny equal ${nrep}
@ -22,9 +22,10 @@ create_atoms 1 box
mass 1 180.88
# POD potential
pair_style pod
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
# Setup output

50
examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified)
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
fitpod Ta_param.pod Ta_data.pod
@ -9,15 +9,15 @@ number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 4
inverse polynomial degree: 8
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 4
four-body angular degree: 3
five-body radial basis functions: 2
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
@ -26,12 +26,12 @@ seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 28
number of local descriptors per element for five-body potential: 2
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 62
number of global descriptors: 62
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Data File ****************
@ -82,8 +82,8 @@ maximum number of atoms: 100
maximum number of atoms in periodic domain: 100
maximum number of atoms in extended domain: 2700
maximum number of neighbors in extended domain: 270000
size of double memory: 449748
size of descriptor matrix: 62 x 62
size of double memory: 232128
size of descriptor matrix: 32 x 32
**************** End of Memory Allocation ****************
**************** Begin of Least-Squares Fitting ****************
Configuration: # 1
@ -100,20 +100,20 @@ Configuration: # 301
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173
Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028
Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084618 0.106169
Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005
Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194
GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895
GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550
Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447819
Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693
Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000
Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000
Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000
Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797
Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375
Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585
Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020
Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178
GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638
GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553
Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300
Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034
Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000
Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.003373 0.006207 0.096395 0.176283
All files 363 4224 0.012618 0.024806 0.125879 0.247229
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:00

50
examples/PACKAGES/pod/Ta/log.22May24.fitpod.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified)
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
fitpod Ta_param.pod Ta_data.pod
@ -9,15 +9,15 @@ number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 4
inverse polynomial degree: 8
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 4
four-body angular degree: 3
five-body radial basis functions: 2
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
@ -26,12 +26,12 @@ seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 28
number of local descriptors per element for five-body potential: 2
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 62
number of global descriptors: 62
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Data File ****************
@ -82,8 +82,8 @@ maximum number of atoms: 100
maximum number of atoms in periodic domain: 100
maximum number of atoms in extended domain: 2700
maximum number of neighbors in extended domain: 270000
size of double memory: 449748
size of descriptor matrix: 62 x 62
size of double memory: 232128
size of descriptor matrix: 32 x 32
**************** End of Memory Allocation ****************
**************** Begin of Least-Squares Fitting ****************
Configuration: # 1
@ -100,20 +100,20 @@ Configuration: # 301
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173
Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028
Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084617 0.106168
Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005
Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194
GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895
GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550
Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447820
Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693
Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000
Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000
Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000
Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797
Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375
Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585
Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020
Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178
GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638
GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553
Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300
Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034
Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000
Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.003373 0.006207 0.096395 0.176283
All files 363 4224 0.012618 0.024806 0.125879 0.247229
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:00

94
examples/PACKAGES/pod/Ta/log.22May24.pod.compute.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified)
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Demonstrate bispectrum computes
@ -35,7 +35,7 @@ Created orthogonal box = (0 0 0) to (4 4 4)
create_atoms 2 box
Created 16 atoms
using lattice units in orthogonal box = (0 0 0) to (4 4 4)
create_atoms CPU = 0.002 seconds
create_atoms CPU = 0.001 seconds
mass * 180.88
@ -58,15 +58,15 @@ number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 4
inverse polynomial degree: 8
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 4
four-body angular degree: 3
five-body radial basis functions: 2
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
@ -75,16 +75,16 @@ seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 28
number of local descriptors per element for five-body potential: 2
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 62
number of global descriptors: 62
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 62
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
@ -97,15 +97,15 @@ number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 4
inverse polynomial degree: 8
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 4
four-body angular degree: 3
five-body radial basis functions: 2
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
@ -114,16 +114,16 @@ seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 28
number of local descriptors per element for five-body potential: 2
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 62
number of global descriptors: 62
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 62
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
@ -139,15 +139,15 @@ number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 4
inverse polynomial degree: 8
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 4
four-body angular degree: 3
five-body radial basis functions: 2
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
@ -156,16 +156,16 @@ seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 28
number of local descriptors per element for five-body potential: 2
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 62
number of global descriptors: 62
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 62
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
@ -180,15 +180,15 @@ number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 4
inverse polynomial degree: 8
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 4
four-body angular degree: 3
five-body radial basis functions: 2
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
@ -197,16 +197,16 @@ seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 28
number of local descriptors per element for five-body potential: 2
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 62
number of global descriptors: 62
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 62
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
@ -217,7 +217,7 @@ total number of elements for PCA centroids: 0
#dump mydump_dd all custom 1000 dump_dd id c_dd[*]
variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor
fix ldprint all print 1 "${sample_ld1}" file sample_ld.txt
fix ldprint all print 1 "${sample_ld1}"
run ${nsteps}
run 0
@ -259,13 +259,13 @@ Neighbor list info ...
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
0.265074145878138
0.344594831165384
Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 0 0 0 0
Loop time of 3.232e-06 on 1 procs for 0 steps with 16 atoms
Loop time of 1.207e-06 on 1 procs for 0 steps with 16 atoms
154.7% CPU use with 1 MPI tasks x 1 OpenMP threads
165.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@ -275,7 +275,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.232e-06 | | |100.00
Other | | 1.207e-06 | | |100.00
Nlocal: 16 ave 16 max 16 min
Histogram: 1 0 0 0 0 0 0 0 0 0

87
examples/PACKAGES/pod/Ta/log.22May24.pod.g++.1
View File

@ -1,16 +1,16 @@
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified)
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Demonstrate POD potential for InP
# Demonstrate POD Ta potential
# Initialize simulation
variable nsteps index 100
variable nrep equal 4
variable a equal 3.816
variable a equal 3.316
units metal
# generate the box and atom positions using a FCC lattice
# generate the box and atom positions using a BCC lattice
variable nx equal ${nrep}
variable nx equal 4
@ -22,25 +22,26 @@ variable nz equal 4
boundary p p p
lattice bcc $a
lattice bcc 3.816
Lattice spacing in x,y,z = 3.816 3.816 3.816
lattice bcc 3.316
Lattice spacing in x,y,z = 3.316 3.316 3.316
region box block 0 ${nx} 0 ${ny} 0 ${nz}
region box block 0 4 0 ${ny} 0 ${nz}
region box block 0 4 0 4 0 ${nz}
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (15.264 15.264 15.264)
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 128 atoms
using lattice units in orthogonal box = (0 0 0) to (15.264 15.264 15.264)
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
create_atoms CPU = 0.001 seconds
mass 1 180.88
# POD potential
pair_style pod
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
@ -48,15 +49,15 @@ number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 4
inverse polynomial degree: 8
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 4
four-body angular degree: 3
five-body radial basis functions: 2
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
@ -65,16 +66,16 @@ seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 28
number of local descriptors per element for five-body potential: 2
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 62
number of global descriptors: 62
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 62
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
@ -102,40 +103,40 @@ Neighbor list info ...
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 6 6 6
binsize = 3, bins = 5 5 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair pod, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.208 | 3.208 | 3.208 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.207 | 3.207 | 3.207 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -10.361449 0 -10.322974 -354249.12
10 300.08332 -10.361459 0 -10.322974 -354201.89
20 300.33492 -10.361492 0 -10.322974 -354060.15
30 300.76425 -10.361547 0 -10.322974 -353823.72
40 301.39008 -10.361627 0 -10.322974 -353492.3
50 302.24056 -10.361736 0 -10.322974 -353065.43
60 303.35321 -10.361879 0 -10.322974 -352542.47
70 304.77506 -10.362061 0 -10.322974 -351922.54
80 306.56275 -10.36229 0 -10.322974 -351204.53
90 308.78281 -10.362575 0 -10.322974 -350386.99
100 311.51191 -10.362925 0 -10.322974 -349468.1
Loop time of 0.262752 on 1 procs for 100 steps with 128 atoms
0 300 -11.842971 0 -11.804496 -24843.054
10 296.87227 -11.84257 0 -11.804496 -24609.859
20 287.65971 -11.841388 0 -11.804496 -23926.722
30 272.87511 -11.839492 0 -11.804496 -22841.672
40 253.34724 -11.836988 0 -11.804496 -21429.268
50 230.17169 -11.834015 0 -11.804496 -19782.77
60 204.64408 -11.830741 0 -11.804496 -18004.755
70 178.17888 -11.827347 0 -11.804495 -16197.482
80 152.21769 -11.824017 0 -11.804495 -14454.425
90 128.13189 -11.820928 0 -11.804495 -12854.075
100 107.12666 -11.818234 0 -11.804495 -11456.437
Loop time of 0.394952 on 1 procs for 100 steps with 128 atoms
Performance: 16.441 ns/day, 1.460 hours/ns, 380.587 timesteps/s, 48.715 katom-step/s
97.5% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 10.938 ns/day, 2.194 hours/ns, 253.196 timesteps/s, 32.409 katom-step/s
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.26055 | 0.26055 | 0.26055 | 0.0 | 99.16
Pair | 0.39249 | 0.39249 | 0.39249 | 0.0 | 99.38
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0007928 | 0.0007928 | 0.0007928 | 0.0 | 0.30
Output | 0.00029978 | 0.00029978 | 0.00029978 | 0.0 | 0.11
Modify | 0.00047709 | 0.00047709 | 0.00047709 | 0.0 | 0.18
Other | | 0.0006355 | | | 0.24
Comm | 0.00087496 | 0.00087496 | 0.00087496 | 0.0 | 0.22
Output | 0.00030885 | 0.00030885 | 0.00030885 | 0.0 | 0.08
Modify | 0.00053218 | 0.00053218 | 0.00053218 | 0.0 | 0.13
Other | | 0.0007481 | | | 0.19
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -143,11 +144,11 @@ Nghost: 727 ave 727 max 727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 3328 ave 3328 max 3328 min
FullNghs: 7424 ave 7424 max 7424 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3328
Ave neighs/atom = 26
Total # of neighbors = 7424
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0

89
examples/PACKAGES/pod/Ta/log.22May24.pod.g++.4
View File

@ -1,16 +1,16 @@
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified)
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Demonstrate POD potential for InP
# Demonstrate POD Ta potential
# Initialize simulation
variable nsteps index 100
variable nrep equal 4
variable a equal 3.816
variable a equal 3.316
units metal
# generate the box and atom positions using a FCC lattice
# generate the box and atom positions using a BCC lattice
variable nx equal ${nrep}
variable nx equal 4
@ -22,25 +22,26 @@ variable nz equal 4
boundary p p p
lattice bcc $a
lattice bcc 3.816
Lattice spacing in x,y,z = 3.816 3.816 3.816
lattice bcc 3.316
Lattice spacing in x,y,z = 3.316 3.316 3.316
region box block 0 ${nx} 0 ${ny} 0 ${nz}
region box block 0 4 0 ${ny} 0 ${nz}
region box block 0 4 0 4 0 ${nz}
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (15.264 15.264 15.264)
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
using lattice units in orthogonal box = (0 0 0) to (15.264 15.264 15.264)
create_atoms CPU = 0.002 seconds
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
create_atoms CPU = 0.001 seconds
mass 1 180.88
# POD potential
pair_style pod
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
@ -48,15 +49,15 @@ number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 4
inverse polynomial degree: 8
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 4
four-body angular degree: 3
five-body radial basis functions: 2
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
@ -65,16 +66,16 @@ seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 28
number of local descriptors per element for five-body potential: 2
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 62
number of global descriptors: 62
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 62
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
@ -102,40 +103,40 @@ Neighbor list info ...
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 6 6 6
binsize = 3, bins = 5 5 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair pod, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.188 | 3.188 | 3.188 Mbytes
Per MPI rank memory allocation (min/avg/max) = 3.187 | 3.187 | 3.187 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -10.361449 0 -10.322974 -354249.12
10 300.08332 -10.361459 0 -10.322974 -354201.89
20 300.33492 -10.361492 0 -10.322974 -354060.15
30 300.76425 -10.361547 0 -10.322974 -353823.72
40 301.39008 -10.361627 0 -10.322974 -353492.3
50 302.24056 -10.361736 0 -10.322974 -353065.43
60 303.35321 -10.361879 0 -10.322974 -352542.47
70 304.77506 -10.362061 0 -10.322974 -351922.54
80 306.56275 -10.36229 0 -10.322974 -351204.53
90 308.78281 -10.362575 0 -10.322974 -350386.99
100 311.51191 -10.362925 0 -10.322974 -349468.1
Loop time of 0.134056 on 4 procs for 100 steps with 128 atoms
0 300 -11.842971 0 -11.804496 -24843.054
10 296.87227 -11.84257 0 -11.804496 -24609.859
20 287.65971 -11.841388 0 -11.804496 -23926.722
30 272.87511 -11.839492 0 -11.804496 -22841.672
40 253.34724 -11.836988 0 -11.804496 -21429.268
50 230.17169 -11.834015 0 -11.804496 -19782.77
60 204.64408 -11.830741 0 -11.804496 -18004.755
70 178.17888 -11.827347 0 -11.804495 -16197.482
80 152.21769 -11.824017 0 -11.804495 -14454.425
90 128.13189 -11.820928 0 -11.804495 -12854.075
100 107.12666 -11.818234 0 -11.804495 -11456.437
Loop time of 0.153961 on 4 procs for 100 steps with 128 atoms
Performance: 32.225 ns/day, 0.745 hours/ns, 745.959 timesteps/s, 95.483 katom-step/s
90.7% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 28.059 ns/day, 0.855 hours/ns, 649.516 timesteps/s, 83.138 katom-step/s
96.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.10115 | 0.10421 | 0.10541 | 0.5 | 77.74
Pair | 0.1281 | 0.12977 | 0.1312 | 0.3 | 84.29
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.024822 | 0.026183 | 0.029671 | 1.3 | 19.53
Output | 0.00057395 | 0.00094904 | 0.0011461 | 0.0 | 0.71
Modify | 0.00037802 | 0.00041906 | 0.00046194 | 0.0 | 0.31
Other | | 0.002294 | | | 1.71
Comm | 0.01967 | 0.021169 | 0.022796 | 0.8 | 13.75
Output | 0.00045049 | 0.00053796 | 0.00078459 | 0.0 | 0.35
Modify | 0.00039544 | 0.0004393 | 0.00048043 | 0.0 | 0.29
Other | | 0.002049 | | | 1.33
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -143,11 +144,11 @@ Nghost: 431 ave 431 max 431 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: 832 ave 832 max 832 min
FullNghs: 1856 ave 1856 max 1856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3328
Ave neighs/atom = 26
Total # of neighbors = 7424
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0

63
examples/PACKAGES/pod/test/Ta_coeff.pod
View File

@ -1,63 +0,0 @@
model_coefficients: 62 0 0
-3.495093
-59.701906
30.663456
10.791538
0.840297
0.730228
0.910582
-67.196938
-179.985939
524.691284
670.837805
-259.035435
3.823252
52.397945
-63.764311
-120.411099
39.425094
1.642051
-10.593072
0.363492
16.232118
-2.165456
0.014326
0.691317
1.208074
-1.186301
-0.656701
0.011029
-0.044294
-0.042611
0.025912
-0.035474
-5.179647
428.614009
-16.386364
126.893554
-410.027777
-953.238514
-18.330799
1.006988
-22.929962
-0.914978
-4.986332
29.072433
31.345932
0.723031
0.249736
-1.438448
-0.632864
0.148064
2.642487
-0.405224
0.104130
0.107113
-0.020909
-0.498780
0.247484
0.093056
-0.271642
0.355028
1.479538
-0.216955

63
examples/PACKAGES/pod/test/Ta_coefficients.pod
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@ -1,63 +0,0 @@
model_coefficients: 62 0 0
-3.495093
-59.701906
30.663456
10.791538
0.840297
0.730228
0.910582
-67.196938
-179.985939
524.691284
670.837805
-259.035435
3.823252
52.397945
-63.764311
-120.411099
39.425094
1.642051
-10.593072
0.363492
16.232118
-2.165456
0.014326
0.691317
1.208074
-1.186301
-0.656701
0.011029
-0.044294
-0.042611
0.025912
-0.035474
-5.179647
428.614009
-16.386364
126.893554
-410.027777
-953.238514
-18.330799
1.006988
-22.929962
-0.914978
-4.986332
29.072433
31.345932
0.723031
0.249736
-1.438448
-0.632864
0.148064
2.642487
-0.405224
0.104130
0.107113
-0.020909
-0.498780
0.247484
0.093056
-0.271642
0.355028
1.479538
-0.216955

45
examples/PACKAGES/pod/test/Ta_mdrun.pod
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@ -1,45 +0,0 @@
# Demonstrate POD potential for InP
# Initialize simulation
variable nsteps index 100
variable nrep equal 4
variable a equal 3.816
units metal
# generate the box and atom positions using a FCC lattice
variable nx equal ${nrep}
variable ny equal ${nrep}
variable nz equal ${nrep}
boundary p p p
lattice bcc $a
region box block 0 ${nx} 0 ${ny} 0 ${nz}
create_box 1 box
create_atoms 1 box
mass 1 180.88
# POD potential
pair_style pod
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
# Setup output
thermo 10
thermo_modify norm yes
# Set up NVE run
timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes
# Run MD
velocity all create 300.0 4928459 loop geom
fix 1 all nve
run ${nsteps}

46
examples/PACKAGES/pod/test/Ta_param.pod
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@ -1,46 +0,0 @@
# chemical element symbols
species Ta
# periodic boundary conditions
pbc 1 1 1
# inner cut-off radius
rin 1.0
# outer cut-off radius
rcut 5.0
# use only for enviroment-adaptive potentials
number_of_environment_clusters 1
# principal_components of local descriptors
number_of_principal_components 2
# polynomial degrees for radial basis functions
bessel_polynomial_degree 4
inverse_polynomial_degree 8
# two-body linear POD potential
twobody_number_radial_basis_functions 6
# three-body linear POD potential
threebody_number_radial_basis_functions 5
threebody_angular_degree 4
# four-body linear POD potential
fourbody_number_radial_basis_functions 4
fourbody_angular_degree 3
# five-body linear POD potential
fivebody_number_radial_basis_functions 2
fivebody_angular_degree 0
# six-body linear POD potential
sixbody_number_radial_basis_functions 0
sixbody_angular_degree 0
# seven-body linear POD potential
sevenbody_number_radial_basis_functions 0
sevenbody_angular_degree 0

164
examples/PACKAGES/pod/test/data.manybody
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@ -1,164 +0,0 @@
LAMMPS data file via write_data, version 5 May 2020, timestep = 0
64 atoms
8 atom types
0.0000000000000000e+00 1.0862000000000000e+01 xlo xhi
0.0000000000000000e+00 1.0862000000000000e+01 ylo yhi
0.0000000000000000e+00 1.0862000000000000e+01 zlo zhi
Masses
1 28.06
2 28.06
3 28.06
4 28.06
5 28.06
6 28.06
7 28.06
8 28.06
Pair Coeffs # zero
1
2
3
4
5
6
7
8
Atoms # atomic
1 1 1.0821582679234250e+01 1.0768089890052606e+01 5.2782114154092112e-02 -1 -1 0
2 2 1.2644623589070805e-01 2.6973866151300663e+00 2.6838404910230733e+00 0 0 0
3 3 2.6886015615971299e+00 1.0779945762964871e+01 2.8299381505970089e+00 0 -1 0
4 4 2.8329007005604918e+00 2.6690743201866627e+00 1.2359937723893642e-01 0 0 0
5 5 1.5213921972716424e+00 1.2921595444932625e+00 1.3789642982618950e+00 0 0 0
6 6 1.4860425041058531e+00 3.8853665070739183e+00 3.9153843913498028e+00 0 0 0
7 7 4.1419871594220101e+00 1.4231884057342254e+00 3.8965351751257127e+00 0 0 0
8 8 4.0916002382684269e+00 4.0857045774480580e+00 1.4818331695143521e+00 0 0 0
9 1 5.4332483929070872e+00 1.8873958941024710e-01 1.4627921802284161e-01 0 0 0
10 2 5.4368414340977749e+00 2.8924828813043342e+00 2.8667860819470539e+00 0 0 0
11 3 8.1119493800203539e+00 1.0773000209952240e-01 2.5336452866728161e+00 0 0 0
12 4 8.2955426243976884e+00 2.8748882519562673e+00 3.8350628986186623e-02 0 0 0
13 5 6.7320798601505025e+00 1.3027095494870840e+00 1.4928982294197886e+00 0 0 0
14 6 6.8742317689794499e+00 3.9653412376102484e+00 4.0506805154464347e+00 0 0 0
15 7 9.6779045786138891e+00 1.1702527636124300e+00 4.0071980341104547e+00 0 0 0
16 8 9.4540589455765716e+00 4.1121983054349887e+00 1.1619194458593471e+00 0 0 0
17 1 1.0803705461284940e+01 5.2746878159845654e+00 6.1123252595366578e-02 -1 0 0
18 2 1.4726683047938480e-01 8.0601198670201093e+00 2.5246050069821555e+00 0 0 0
19 3 2.7558004708887545e+00 5.5610142272980951e+00 2.6646181990826121e+00 0 0 0
20 4 2.9144739608014811e+00 8.3018591904953851e+00 1.0783914655958263e+01 0 0 -1
21 5 1.2910071356246513e+00 6.6414284435159896e+00 1.3243501732305625e+00 0 0 0
22 6 1.4393274075135483e+00 9.3757380802070216e+00 4.1734140393865129e+00 0 0 0
23 7 3.8748234996653967e+00 6.6345588763271506e+00 4.1830344304096814e+00 0 0 0
24 8 4.0077815606028455e+00 9.5761890520229667e+00 1.2373973499758391e+00 0 0 0
25 1 5.3669071758277278e+00 5.4229041366278681e+00 1.0794824304575485e+01 0 0 -1
26 2 5.4196958007648099e+00 8.1568234541650497e+00 2.6217941520038499e+00 0 0 0
27 3 8.1026284023132771e+00 5.2810576792517949e+00 2.6349151849110681e+00 0 0 0
28 4 8.1262346520143254e+00 7.9467964047716446e+00 1.0843674997034331e+01 0 0 -1
29 5 6.9361807905637809e+00 6.6580470054546828e+00 1.4325206768451122e+00 0 0 0
30 6 6.9233840741657815e+00 9.4991345042823276e+00 4.0971134730800349e+00 0 0 0
31 7 9.6892812976096909e+00 6.6097689260640271e+00 3.9383403581013390e+00 0 0 0
32 8 9.6562735184356683e+00 9.3635243482716728e+00 1.3817214020043478e+00 0 0 0
33 1 1.0700092384318864e+01 1.8703247149802406e-02 5.3764748467288328e+00 -1 0 0
34 2 1.0698092821152924e+01 2.7275451171938538e+00 8.1887846771042252e+00 -1 0 0
35 3 2.5595904516932046e+00 2.8221607687054950e-02 8.0670603963325540e+00 0 0 0
36 4 2.8214419517898661e+00 2.8818837322808726e+00 5.4423884446264195e+00 0 0 0
37 5 1.3722461913183779e+00 1.3952374879780634e+00 6.8409604473096373e+00 0 0 0
38 6 1.4876249878676027e+00 4.0821710907970186e+00 9.4410230254944292e+00 0 0 0
39 7 3.9110806914297074e+00 1.3781808590946862e+00 9.6856988043922243e+00 0 0 0
40 8 3.9440249581294013e+00 4.1879712808554626e+00 6.9093173377591039e+00 0 0 0
41 1 5.5141663269005559e+00 1.7645621764308600e-01 5.5306499273458725e+00 0 0 0
42 2 5.5985780491752450e+00 2.7997724883389998e+00 8.1142115135675805e+00 0 0 0
43 3 8.0688992871690530e+00 1.6481945028752995e-01 8.2670009825157464e+00 0 0 0
44 4 8.0871061461850093e+00 2.8829989314598494e+00 5.3855410456855504e+00 0 0 0
45 5 6.9864811057959368e+00 1.4244451123004291e+00 6.9335024333115447e+00 0 0 0
46 6 6.7189272164787059e+00 4.1617273576112819e+00 9.3431993728237934e+00 0 0 0
47 7 9.3396936544866520e+00 1.2592509571339474e+00 9.6308365502537168e+00 0 0 0
48 8 9.3844506274835222e+00 4.2051961155365900e+00 6.8071138234708295e+00 0 0 0
49 1 1.7248042280435583e-01 5.5094660728082365e+00 5.4102856880367201e+00 0 0 0
50 2 3.7450733705167986e-02 7.9809813827585803e+00 8.2751000234673722e+00 0 0 0
51 3 2.7655331604154934e+00 5.5383271031991237e+00 7.9931234676757006e+00 0 0 0
52 4 2.5155467702746610e+00 8.3325680062258929e+00 5.4759806385883039e+00 0 0 0
53 5 1.1807952451962258e+00 6.7101860129653650e+00 6.7638199088792641e+00 0 0 0
54 6 1.1959471910773762e+00 9.6844404374641329e+00 9.5649324596695067e+00 0 0 0
55 7 4.1090326500366361e+00 6.9877491657431232e+00 9.6832286446741698e+00 0 0 0
56 8 4.0458419253065214e+00 9.6567386267038486e+00 6.8650990115647899e+00 0 0 0
57 1 5.4797685959081948e+00 5.4847914290343374e+00 5.5035477801042365e+00 0 0 0
58 2 5.2795203845652381e+00 8.2286033879565554e+00 8.0581413858307709e+00 0 0 0
59 3 8.0498475764577027e+00 5.3937175246191762e+00 8.3399362744881937e+00 0 0 0
60 4 8.3304289868175641e+00 8.2409814428195727e+00 5.3806094685744537e+00 0 0 0
61 5 6.9330690971130133e+00 6.7598151784069209e+00 6.8812034851184363e+00 0 0 0
62 6 6.9458643451878403e+00 9.3250495720304549e+00 9.6826571158517201e+00 0 0 0
63 7 9.3283809458502258e+00 6.9575569047261068e+00 9.4418977316662893e+00 0 0 0
64 8 9.4282304328065276e+00 9.4433841793067455e+00 6.6169016084578596e+00 0 0 0
Velocities
1 -7.6695811444905315e-01 8.8776500375415912e-01 -4.6748679865524317e-01
2 -4.2174334498042004e-01 2.6596349461961127e-01 -1.1334804338647457e+00
3 3.1092663150899669e+00 -3.2607896569135373e+00 -4.5472992935642453e-01
4 -1.0033967676892164e+00 -4.0701495139485546e+00 3.0519108521711837e+00
5 2.1876978647560312e+00 -1.8528542484907762e+00 5.5868611584263783e-01
6 -5.8915345282488856e+00 -1.2670766284310366e+00 -1.4548236578657073e-01
7 -7.4671607451840827e-01 -2.3224748454458921e+00 2.9040191974877243e+00
8 8.8344717384787486e-01 2.1131388234004187e+00 -2.6319923612777498e+00
9 -1.4945940737308610e+00 2.4036759792415352e+00 2.9873898113274451e+00
10 -2.3062527275180000e-02 6.3069649849804210e-01 -4.6199114681815372e+00
11 3.8719801571165269e-01 -2.6757201256087666e+00 -2.8351493398548979e+00
12 3.1622414879535530e+00 1.1788951785955282e-01 -1.6811026088924106e+00
13 -4.9777200700829107e+00 1.0067220620999075e-01 -1.1749631996478570e-01
14 1.6098573779552736e+00 -1.4257777445753939e+00 9.3729752744584949e-01
15 -1.9671428383911080e-01 -1.1467725283686230e+00 -7.1090487650568090e-01
16 2.4293095169865944e+00 -2.2853507053089284e+00 3.6552591604907518e+00
17 2.1486682069514684e-01 6.5398679889262946e-03 -7.8674906209013318e-01
18 -5.9695750825985816e-01 -3.8903164843963536e+00 7.0106707544958913e-01
19 1.8513305622305032e+00 2.7457421924307135e+00 -2.6843196517815027e-01
20 4.6472920038025278e-02 3.3363247063995392e+00 -7.5654131995610463e-01
21 2.0461345318527768e+00 6.5187960424485167e+00 2.2781592760522332e-01
22 -3.2896669679401891e-01 -4.6935568644796639e+00 2.6343294291762615e-01
23 -2.0431037382403300e-01 -1.1908279321425959e+00 -2.1024589473753172e+00
24 -6.1675703823018013e+00 3.7268908602022122e+00 2.2946207883205223e+00
25 9.8131185739798532e-01 1.0773612880108889e-01 1.7659001559413789e+00
26 2.5123700267960087e+00 -9.7029098941340775e-01 -3.7611190518657027e+00
27 -2.8065233782242118e+00 2.7735023884863090e+00 -5.7440441416815013e-01
28 -2.8351435666922815e+00 -2.4736491871242201e+00 -2.7770228999188280e+00
29 -6.1233333948487512e-01 -1.4612515482031314e+00 -2.1246997373192005e+00
30 -1.6587500360685015e+00 1.2439126820981170e+00 4.6333319512528819e+00
31 -1.6739126871847136e+00 -4.0135139175283019e+00 2.4388454178990426e+00
32 -1.1634332347436640e+00 -7.7629078403429219e-01 1.2067789175483656e+00
33 2.8857524470408986e+00 -1.7030276362003458e+00 -2.0845880086526334e+00
34 3.6831626165197040e+00 -3.5993774010234549e-02 -8.0961124509532045e-01
35 -2.8770388338755111e+00 3.9112196797609061e-01 -2.6842134469568530e+00
36 2.3476192919341012e+00 -1.4869539504293825e+00 2.6805229608818411e+00
37 -1.9857985903088504e+00 3.6532965667626152e+00 7.6783019003634334e-01
38 -8.6498749460025504e-05 -1.2786473611543103e+00 -2.5574004902042100e+00
39 3.2183147762059252e+00 2.1412145724457892e+00 -1.3379757716793121e+00
40 -3.3194222393529000e+00 8.6217442393646981e-01 -9.7775722554209368e-02
41 -2.4363036081885721e+00 -2.5050089095178842e+00 -1.7152684549177144e+00
42 -1.8123025300125442e+00 4.1040607170758863e+00 1.8113434768789887e+00
43 8.2116299357978972e-01 -1.4091949665194181e+00 1.5546533259848685e+00
44 -1.5106466229056412e+00 -3.7176405569288479e-01 2.9687407194461857e+00
45 2.0036640890479163e+00 3.4558719013661352e+00 2.4761488653104236e+00
46 1.1557532358053453e-05 6.8233360706012713e-02 -8.1988351060085085e-01
47 2.0610372874209806e+00 2.9250619947397714e+00 -4.6246198532284426e+00
48 3.7769045376898491e+00 -6.2124369701718694e+00 6.5274567582735055e-01
49 4.6074991208714851e+00 8.2503257645594730e-01 8.5565348020904775e-01
50 8.5045797019446467e-01 1.5642419476572114e+00 3.4414259937041352e+00
51 3.0951672150001852e+00 6.4364948036249203e-01 -2.5200572359688507e+00
52 -3.4329134343428513e-01 -3.5864072102511093e+00 -1.3092330149470974e+00
53 -4.3836593017980983e+00 -3.3032188251492345e-01 -4.2201800726103427e+00
54 1.0067907201962536e+00 3.3833856103070516e+00 -4.2244492140600592e-01
55 1.3872579123070348e+00 8.7826766277411539e-01 -9.4887528280134281e-01
56 6.9357081915378493e-01 3.8110270186753179e+00 1.4629354931293179e-01
57 6.6962746178223931e-01 6.6943282268523383e+00 9.9362589535207779e-01
58 -1.7296381154890770e+00 -5.5052794989092768e-01 2.7151993562471821e+00
59 1.1683811118902456e+00 -5.6097747254105945e+00 -1.3465121907588353e+00
60 4.2289642990542493e+00 -5.3831728480380980e-01 3.0410178504652357e+00
61 8.1393552020156468e-01 -8.8749030091659420e-01 2.4504472860529236e+00
62 -2.4947166250287984e+00 2.8424666276480779e+00 1.1665977930274425e+00
63 -8.7979164195267434e-01 2.3389132899677176e+00 3.8359678050967816e-01
64 -3.3977492794459896e+00 -1.2790636562498856e+00 -2.8439591835333616e-01

39
examples/PACKAGES/pod/test/in.test
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@ -1,39 +0,0 @@
variable newton_pair index on
variable newton_bond index on
variable units index metal
variable input_dir index .
variable data_file index ${input_dir}/data.manybody
variable pair_style index 'zero 8.0'
atom_style atomic
atom_modify map array
neigh_modify delay 2 every 2 check no
units ${units}
timestep 0.0001
newton ${newton_pair} ${newton_bond}
pair_style ${pair_style}
read_data ${data_file}
mass 1 180.88
pair_style pod
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta Ta Ta Ta Ta Ta Ta Ta
# Setup output
thermo 1
thermo_modify norm yes
# Set up NVE run
timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes
# Run MD
velocity all create 300.0 4928459 loop geom
fix 1 all nve
run 10