rename old log and add logs for second example
This commit is contained in:
Axel Kohlmeyer
@ -1,137 +1,137 @@
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POD_coefficients: 182
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||||
-4.35181
|
||||
3.57826
|
||||
-2.25502
|
||||
3.57833
|
||||
-2.25499
|
||||
-4.84612
|
||||
2.06318
|
||||
2.06319
|
||||
-1.17070
|
||||
0.23842
|
||||
9.17167
|
||||
36.02514
|
||||
16.65252
|
||||
-141.18333
|
||||
37.17591
|
||||
0.46027
|
||||
-9.76162
|
||||
-0.03670
|
||||
15.64513
|
||||
2.29803
|
||||
0.02144
|
||||
2.69735
|
||||
-0.35336
|
||||
0.51109
|
||||
9.17159
|
||||
36.02380
|
||||
16.65293
|
||||
-141.18389
|
||||
37.17631
|
||||
0.46029
|
||||
-9.76145
|
||||
-0.03678
|
||||
15.64520
|
||||
2.29801
|
||||
0.02143
|
||||
2.69734
|
||||
-0.35337
|
||||
0.51108
|
||||
-2.36290
|
||||
0.18617
|
||||
-0.13080
|
||||
1.02666
|
||||
0.21513
|
||||
-0.13079
|
||||
1.02665
|
||||
0.21514
|
||||
0.08076
|
||||
-0.28347
|
||||
-0.45059
|
||||
-0.24762
|
||||
-1.13671
|
||||
-0.30577
|
||||
0.60501
|
||||
-0.31283
|
||||
0.10639
|
||||
0.06960
|
||||
0.21960
|
||||
0.10427
|
||||
0.80195
|
||||
11.41453
|
||||
10.26075
|
||||
0.03928
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||||
-18.86130
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||||
4.47407
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||||
-1.76876
|
||||
0.92501
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||||
-0.42646
|
||||
-0.35843
|
||||
0.56612
|
||||
0.79352
|
||||
5.65273
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||||
-8.75267
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||||
6.22282
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||||
4.34612
|
||||
10.19999
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||||
-6.53339
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||||
7.16666
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||||
-2.19251
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||||
-5.90802
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||||
-3.52149
|
||||
0.60504
|
||||
-0.31285
|
||||
0.10638
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||||
0.06958
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||||
0.21962
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||||
0.10426
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||||
0.80241
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||||
11.41434
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||||
10.26118
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||||
0.03871
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||||
-18.86071
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||||
4.47376
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||||
-1.76865
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||||
0.92507
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||||
-0.42650
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||||
-0.35847
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||||
0.56613
|
||||
0.79353
|
||||
5.65244
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||||
-8.75326
|
||||
6.22216
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||||
4.34659
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||||
10.19995
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||||
-6.53345
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||||
7.16628
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||||
-2.19246
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||||
-5.90780
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||||
-3.52168
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||||
7.97278
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||||
-0.21106
|
||||
-0.01015
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||||
-0.21108
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||||
-0.01016
|
||||
-0.01023
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||||
-0.03088
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||||
-0.10222
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||||
0.05365
|
||||
0.05366
|
||||
0.08037
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||||
-3.17585
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||||
3.45679
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||||
0.79285
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||||
2.38321
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||||
-0.69794
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||||
1.44777
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||||
-0.03352
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||||
-3.17607
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||||
3.45670
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||||
0.79279
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||||
2.38325
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||||
-0.69796
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||||
1.44779
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||||
-0.03351
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||||
0.05645
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||||
-0.01901
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||||
0.01922
|
||||
0.01923
|
||||
0.05401
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||||
0.02095
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||||
1.45626
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||||
-1.58812
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||||
-1.41182
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-2.18127
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||||
3.04907
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||||
-1.09300
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||||
3.03774
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||||
-1.07252
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||||
-0.50263
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||||
-0.81150
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||||
0.35992
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||||
-0.64600
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||||
1.45657
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||||
-1.58808
|
||||
-1.41187
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||||
-2.18121
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||||
3.04892
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||||
-1.09293
|
||||
3.03780
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||||
-1.07247
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||||
-0.50261
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||||
-0.81151
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||||
0.35996
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||||
-0.64601
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||||
-0.04245
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||||
-0.00112
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||||
0.02894
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||||
-0.04382
|
||||
-0.06556
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||||
-0.00052
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||||
4.67530
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||||
-0.11815
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||||
-1.52427
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||||
0.17073
|
||||
0.20233
|
||||
-0.36858
|
||||
0.61744
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||||
4.67527
|
||||
-0.11816
|
||||
-1.52428
|
||||
0.17075
|
||||
0.20231
|
||||
-0.36857
|
||||
0.61745
|
||||
-0.20190
|
||||
0.00816
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||||
-0.16194
|
||||
-0.12948
|
||||
0.02136
|
||||
-2.19279
|
||||
-0.62514
|
||||
-0.20031
|
||||
0.27622
|
||||
-0.58118
|
||||
0.21792
|
||||
-1.82293
|
||||
0.32167
|
||||
-2.19267
|
||||
-0.62508
|
||||
-0.20029
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||||
0.27620
|
||||
-0.58116
|
||||
0.21791
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||||
-1.82301
|
||||
0.32164
|
||||
0.64550
|
||||
0.11580
|
||||
-0.02438
|
||||
0.08057
|
||||
0.19538
|
||||
0.08056
|
||||
0.19537
|
||||
-0.04119
|
||||
-0.00323
|
||||
-0.06530
|
||||
-0.02547
|
||||
0.01404
|
||||
0.22352
|
||||
0.48197
|
||||
0.10716
|
||||
0.22333
|
||||
0.48190
|
||||
0.10715
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||||
0.25684
|
||||
-0.65068
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||||
-0.65069
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||||
0.31428
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||||
-0.06946
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||||
-0.11924
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@ -139,42 +139,42 @@ POD_coefficients: 182
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||||
-0.12105
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||||
-0.03980
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||||
0.00295
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||||
-2.14418
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||||
-0.82348
|
||||
-0.23085
|
||||
0.24927
|
||||
-0.36680
|
||||
-2.14415
|
||||
-0.82347
|
||||
-0.23084
|
||||
0.24926
|
||||
-0.36679
|
||||
0.16710
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||||
1.20412
|
||||
0.47758
|
||||
0.11105
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||||
-0.09588
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||||
1.20411
|
||||
0.47757
|
||||
0.11104
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||||
-0.09587
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||||
0.03722
|
||||
-0.00309
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||||
-0.29879
|
||||
0.06462
|
||||
0.06463
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||||
0.10236
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||||
0.02276
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||||
-0.06012
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||||
0.02985
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||||
12.06883
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||||
3.39997
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||||
-0.85591
|
||||
0.77482
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||||
12.06878
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||||
3.39996
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||||
-0.85590
|
||||
0.77481
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||||
-1.13392
|
||||
0.40511
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||||
-0.08007
|
||||
-0.08006
|
||||
0.07161
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||||
0.05978
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||||
0.02408
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||||
-0.06032
|
||||
0.02407
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||||
-0.06031
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||||
0.02307
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||||
-10.24099
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||||
-2.49351
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1.14055
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-0.70456
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0.99991
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-0.33864
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||||
-10.24102
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||||
-2.49354
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||||
1.14053
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||||
-0.70454
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0.99990
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-0.33863
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2.43470
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1.16557
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0.23708
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@ -1,387 +1,387 @@
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# Displaced_A15.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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1 64 -754.2481472 -754.220443 0.000432878647 8.011515834 8.398670477 0.06376622696
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2 64 -753.8045632 -753.865255 0.0009483097131 9.036675774 9.134430545 0.07283332162
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3 64 -754.1013217 -754.0221 0.001237838955 8.637025552 9.017261102 0.06364801845
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4 64 -754.2847418 -754.279613 8.013718275e-05 8.107731849 8.381725092 0.06510174989
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5 64 -753.8382047 -753.777209 0.0009530575679 9.104259968 9.478314477 0.07200165786
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6 64 -754.0793452 -754.048643 0.0004797226244 8.15219943 8.465317938 0.06707941457
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7 64 -754.3310533 -754.317603 0.0002101611983 7.944092743 8.127690491 0.0598717421
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8 64 -754.0070861 -753.969161 0.0005925790606 9.179445145 9.425464952 0.0669531693
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||||
9 64 -754.1450608 -754.141988 4.801265115e-05 8.574171761 8.821346913 0.0662850685
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||||
1 64 -754.2481469 -754.220443 0.0004328736542 8.011514932 8.398670477 0.06376626471
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||||
2 64 -753.8045627 -753.865255 0.0009483170919 9.036675474 9.134430545 0.07283331622
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||||
3 64 -754.1013213 -754.0221 0.001237833587 8.637024563 9.017261102 0.06364803016
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||||
4 64 -754.2847415 -754.279613 8.013259279e-05 8.107730847 8.381725092 0.0651017527
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||||
5 64 -753.8382044 -753.777209 0.0009530524751 9.104259346 9.478314477 0.07200166218
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||||
6 64 -754.0793448 -754.048643 0.0004797149516 8.152199121 8.465317938 0.06707944664
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||||
7 64 -754.3310528 -754.317603 0.0002101527451 7.944092757 8.127690491 0.05987173847
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||||
8 64 -754.0070856 -753.969161 0.0005925723559 9.179444115 9.425464952 0.06695321977
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||||
9 64 -754.1450603 -754.141988 4.800421744e-05 8.574171053 8.821346913 0.06628509806
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||||
# Displaced_BCC.xyz
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config # atoms energy DFT energy energy error force DFT force force error
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||||
10 54 -630.8081938 -631.019667 0.003916170342 15.97497551 16.625876 0.1021118916
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||||
11 54 -631.4580138 -631.719595 0.004844095768 15.24068929 15.58666626 0.1043856979
|
||||
12 54 -631.1667566 -631.386255 0.004064784452 15.46091769 15.92378883 0.1062824096
|
||||
13 54 -632.3004949 -632.575826 0.005098723389 14.42619872 14.55977162 0.09839146563
|
||||
14 54 -630.0894754 -630.450212 0.006680307355 16.78432621 16.96340726 0.1085102112
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||||
15 54 -631.3402508 -631.669379 0.006094966574 15.82894227 16.05757315 0.1000888353
|
||||
16 54 -632.0447351 -632.431277 0.007158183519 14.73098499 14.69810718 0.09621572626
|
||||
17 54 -630.7186535 -630.960068 0.004470638037 15.62236563 15.99073148 0.1063789635
|
||||
18 54 -623.3884971 -623.378198 0.0001907245745 23.9739314 24.67640432 0.151910464
|
||||
10 54 -630.8081936 -631.019667 0.003916173668 15.97497492 16.625876 0.1021118884
|
||||
11 54 -631.4580137 -631.719595 0.004844098796 15.24068909 15.58666626 0.1043856899
|
||||
12 54 -631.1667565 -631.386255 0.004064786135 15.46091763 15.92378883 0.1062824237
|
||||
13 54 -632.3004944 -632.575826 0.005098733889 14.42619736 14.55977162 0.09839143245
|
||||
14 54 -630.0894752 -630.450212 0.006680311898 16.78432817 16.96340726 0.108510231
|
||||
15 54 -631.3402507 -631.669379 0.006094968579 15.82894198 16.05757315 0.1000888506
|
||||
16 54 -632.0447348 -632.431277 0.007158188469 14.73098392 14.69810718 0.09621570623
|
||||
17 54 -630.7186534 -630.960068 0.004470640569 15.62236513 15.99073148 0.1063789504
|
||||
18 54 -623.3884972 -623.378198 0.0001907256206 23.97393076 24.67640432 0.1519105242
|
||||
# Displaced_FCC.xyz
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||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
19 48 -556.0112403 -555.899463 0.002328694428 5.300795502 6.084617063 0.07215974899
|
||||
20 48 -555.9884374 -555.922478 0.001374153876 5.509768181 6.297071211 0.08438722956
|
||||
21 48 -555.8765555 -555.800269 0.001589302588 5.420813071 6.021098636 0.0740441058
|
||||
22 48 -556.2511474 -556.196151 0.001145757436 4.541855801 5.127955094 0.06609446776
|
||||
23 48 -555.6590667 -555.488929 0.003544534571 6.087062882 7.050223459 0.09107538803
|
||||
24 48 -556.1020652 -556.027926 0.001544566317 5.048524332 5.611881174 0.06751576417
|
||||
25 48 -556.0607472 -555.968399 0.001923919948 5.209757393 5.979217189 0.08024044371
|
||||
26 48 -556.0598014 -556.047132 0.0002639450117 4.995520585 5.544452585 0.07745355873
|
||||
27 48 -555.8256421 -555.747848 0.001620709666 5.762703213 6.47892568 0.08480569623
|
||||
19 48 -556.0112402 -555.899463 0.002328692595 5.300795182 6.084617063 0.07215984282
|
||||
20 48 -555.9884375 -555.922478 0.001374155755 5.509767105 6.297071211 0.08438733778
|
||||
21 48 -555.8765557 -555.800269 0.001589305952 5.420812181 6.021098636 0.07404420713
|
||||
22 48 -556.2511473 -556.196151 0.00114575707 4.54185517 5.127955094 0.06609457327
|
||||
23 48 -555.6590667 -555.488929 0.003544534966 6.087062872 7.050223459 0.09107544933
|
||||
24 48 -556.1020654 -556.027926 0.001544570012 5.048523316 5.611881174 0.06751585758
|
||||
25 48 -556.0607473 -555.968399 0.001923922354 5.20975666 5.979217189 0.08024051191
|
||||
26 48 -556.0598013 -556.047132 0.0002639447837 4.995519809 5.544452585 0.07745365182
|
||||
27 48 -555.8256423 -555.747848 0.001620713741 5.762702449 6.47892568 0.08480579641
|
||||
# Elastic_BCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
28 2 -23.69025375 -23.689367 0.0004433771826 0.0006229112105 0.0006222748589 9.850666201e-07
|
||||
29 2 -23.690768 -23.689888 0.0004400008661 0.0006181833558 0.0006166052222 1.005091086e-06
|
||||
30 2 -23.69082186 -23.689996 0.0004129302446 0.000879807843 0.0008810425642 1.74843268e-06
|
||||
31 2 -23.69166748 -23.690957 0.0003552381854 1.000599923e-06 0 4.011215926e-07
|
||||
32 2 -23.69137648 -23.690521 0.0004277387755 0.0005992887601 0.0005982273815 7.22012005e-07
|
||||
33 2 -23.69120607 -23.69038 0.0004130337762 0.0005947958079 0.0005925723585 9.950632905e-07
|
||||
34 2 -23.6900782 -23.689202 0.000438102374 0.0006263336299 0.0006279363025 1.111465785e-06
|
||||
35 2 -23.69121642 -23.690482 0.0003672084653 0.0008635091895 0.0008640138888 1.400553383e-06
|
||||
36 2 -23.69074792 -23.689902 0.0004229613467 0.0006176590395 0.0006152154094 9.895258004e-07
|
||||
37 2 -23.6914111 -23.690563 0.00042405046 0.0006052371055 0.0006038725031 4.149304652e-07
|
||||
38 2 -23.69095105 -23.690207 0.0003720261793 0.001071999564 0.00107369735 7.194859679e-07
|
||||
39 2 -23.69007857 -23.689285 0.0003967825483 0.0008875291554 0.000890013483 1.187801261e-06
|
||||
40 2 -23.69061639 -23.689768 0.0004241955744 0.001078745 0.001080249045 1.098485455e-06
|
||||
41 2 -23.69064479 -23.68968 0.0004823969332 0.0008702116457 0.0008680034562 8.483346826e-07
|
||||
42 2 -23.6910243 -23.690074 0.000475150641 0.001368926918 0.001373818765 2.35172708e-06
|
||||
43 2 -23.68910108 -23.688108 0.0004965378586 0.0006334704398 0.0006336134468 5.990173254e-07
|
||||
44 2 -23.69003986 -23.689241 0.0003994308009 0.0008886654892 0.0008880101351 1.319384495e-06
|
||||
45 2 -23.69042994 -23.68952 0.0004549699041 0.000886888981 0.0008860011287 4.688873953e-07
|
||||
46 2 -23.68738488 -23.686278 0.0005534380978 0.0006426679875 0.0006406777661 9.718610317e-07
|
||||
47 2 -23.69095088 -23.690097 0.0004269423855 0.000840907119 0.0008410160522 1.33115606e-06
|
||||
48 2 -23.6915816 -23.690811 0.0003853000787 0.0008464485459 0.0008500070588 1.611727033e-06
|
||||
49 2 -23.69114597 -23.690266 0.0004399826852 0.001039355088 0.001044322747 3.354701458e-06
|
||||
50 2 -23.6914223 -23.690597 0.0004126524357 0.001045529341 0.001050833003 2.164759143e-06
|
||||
51 2 -23.69157044 -23.690673 0.0004487223495 0.0006045422282 0.0006038907186 7.138688436e-07
|
||||
52 2 -23.69135377 -23.690551 0.0004013836541 0.0008554944684 0.0008590064028 1.199728881e-06
|
||||
53 2 -23.6914855 -23.690693 0.0003962478388 0.0008561043537 0.0008590110593 1.06221803e-06
|
||||
54 2 -23.69110782 -23.69021 0.0004489098474 0.0008699579019 0.0008730051546 1.100824488e-06
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||||
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110 2 -23.68867102 -23.687696 0.000487511551 0.00108606805 0.001087589996 1.326985668e-06
|
||||
111 2 -23.69172933 -23.691019 0.0003551640965 0.000852012982 0.0008540035129 9.847228238e-07
|
||||
112 2 -23.68991099 -23.689025 0.0004429972401 6.462272267e-07 0 2.557212251e-07
|
||||
113 2 -23.69080506 -23.689952 0.0004265320817 7.01277621e-07 0 2.758977153e-07
|
||||
114 2 -23.69152793 -23.69061 0.0004589649051 0.0008542964546 0.0008580011655 1.338538453e-06
|
||||
115 2 -23.69153556 -23.690595 0.0004702784057 0.0008679746125 0.0008680069124 6.687400365e-07
|
||||
116 2 -23.69117399 -23.690231 0.0004714925881 0.0005924022792 0.0005925892338 1.259966552e-07
|
||||
117 2 -23.69139497 -23.690469 0.0004629847699 0.0008486905112 0.0008500294113 6.345373178e-07
|
||||
118 2 -23.69122801 -23.690482 0.0003730074478 0.0008734799561 0.0008740102974 2.172848871e-07
|
||||
119 2 -23.69055118 -23.689613 0.0004690900383 0.0008237357642 0.0008320192305 2.927979209e-06
|
||||
120 2 -23.68847553 -23.687426 0.0005247674818 0.00109373942 0.00109577735 8.309003636e-07
|
||||
121 2 -23.69041353 -23.689562 0.0004257635066 0.0006210722843 0.0006265237426 1.574787587e-06
|
||||
122 2 -23.69137916 -23.6904 0.0004895816263 3.712921572e-07 0 1.509058152e-07
|
||||
123 2 -23.69152028 -23.690561 0.0004796420104 0.0005964910689 0.0005982273815 1.201534101e-06
|
||||
124 2 -23.69012376 -23.689107 0.0005083815771 0.0008124995056 0.0008180073349 1.978492784e-06
|
||||
125 2 -23.69112303 -23.690145 0.0004890142327 0.0008742243294 0.0008740766557 1.981009549e-06
|
||||
126 2 -23.6913827 -23.690482 0.0004503495661 0.0005944562314 0.0005939983165 2.226897955e-07
|
||||
127 2 -23.69071568 -23.689864 0.0004258395345 0.0008855409145 0.0008860124153 7.974979118e-07
|
||||
# Elastic_FCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
128 4 -46.43709856 -46.437936 0.0002093607862 0.0008950069639 0.001265949446 0.00014645288
|
||||
129 4 -46.4407039 -46.438504 0.0005499762008 0.0009975962519 0.001492549497 0.0001384059152
|
||||
130 4 -46.43497365 -46.436378 0.0003510864247 0.0005521287676 0.000810592376 9.989133618e-05
|
||||
131 4 -46.44077416 -46.441551 0.0001942104681 0.001132199596 0.001283675193 6.296936629e-05
|
||||
132 4 -46.41517162 -46.416957 0.0004463448378 0.0009179900553 0.001186145859 8.226326944e-05
|
||||
133 4 -46.43849879 -46.440495 0.0004990517992 0.001000781417 0.001212440514 6.935588372e-05
|
||||
134 4 -46.43777706 -46.437972 4.873490256e-05 0.00138927134 0.002358226452 0.0002414823489
|
||||
135 4 -46.44772063 -46.44586 0.000465157386 0.00136379596 0.002033949852 0.0001874002421
|
||||
136 4 -46.43566097 -46.435744 2.075827735e-05 0.0009531684674 0.001690849491 0.0002499302879
|
||||
137 4 -46.43971511 -46.438209 0.000376526457 0.0008871623301 0.001160049999 6.827964949e-05
|
||||
138 4 -46.42609454 -46.42629 4.886538837e-05 0.0005556353284 0.0005297018029 1.216519404e-05
|
||||
139 4 -46.44149052 -46.443301 0.0004526200811 0.001132512463 0.001818421568 0.000173440937
|
||||
140 4 -46.43896894 -46.439002 8.266155383e-06 0.001179880657 0.001416973535 6.937452079e-05
|
||||
141 4 -46.43123555 -46.432438 0.0003006121016 0.001147767675 0.001010469198 6.00855647e-05
|
||||
142 4 -46.41017483 -46.412654 0.0006197933404 0.001371500809 0.001801959766 0.0001610013996
|
||||
143 4 -46.44246775 -46.443231 0.0001908117854 0.0008879102362 0.001691590967 0.0001867981406
|
||||
144 4 -46.43057134 -46.431513 0.0002354138237 0.001455116625 0.001680544852 7.970575684e-05
|
||||
145 4 -46.43314849 -46.435608 0.0006148768667 0.000895665876 0.0009593039143 1.661549997e-05
|
||||
146 4 -46.43895751 -46.437689 0.0003171283787 0.00100164626 0.001217708504 8.864729618e-05
|
||||
147 4 -46.4271122 -46.428447 0.000333700836 0.001053853134 0.002060081552 0.0002791877503
|
||||
148 4 -46.43182739 -46.432255 0.0001069034255 0.0007125262079 0.0006274201144 7.371637711e-05
|
||||
149 4 -46.44177162 -46.442315 0.0001358440131 0.001140465627 0.002424436842 0.0003371033714
|
||||
150 4 -46.43717254 -46.436613 0.00013988503 0.0005515475841 0.0005321240457 4.259816518e-05
|
||||
151 4 -46.43004027 -46.430825 0.0001961834429 0.001008903702 0.001399987143 0.0001075253971
|
||||
152 4 -46.43208405 -46.43312 0.0002589887322 0.0005518532332 0.0007272771136 5.274195959e-05
|
||||
153 4 -46.43371444 -46.434347 0.0001581403392 0.0008969177378 0.001284451634 0.0001164511417
|
||||
154 4 -46.42879982 -46.430573 0.0004432960729 0.000906977082 0.001315746176 0.000101426495
|
||||
155 4 -46.44729801 -46.445665 0.0004082532009 0.001210140468 0.00180789159 0.0001638458025
|
||||
156 4 -46.43544342 -46.435898 0.0001136443964 0.0008978241157 0.001869300939 0.0002335503126
|
||||
157 4 -46.44021164 -46.442107 0.0004738408061 0.0007064281147 0.0006020930161 3.471672872e-05
|
||||
158 4 -46.43498956 -46.434432 0.0001393899494 0.0009533490681 0.001092982159 7.242837806e-05
|
||||
159 4 -46.43803609 -46.436308 0.0004320221423 0.00126366073 0.001839150891 0.0001727457783
|
||||
160 4 -46.42268733 -46.423938 0.0003126669888 0.00101441306 0.001463463016 0.0001717552241
|
||||
161 4 -46.4266292 -46.428115 0.0003714501571 0.000713621051 0.0008584497656 6.405718129e-05
|
||||
162 4 -46.42531433 -46.4269 0.0003964181357 0.001206355828 0.001845719914 0.0002046485003
|
||||
163 4 -46.42224821 -46.421142 0.0002765524583 0.001156356627 0.001309150106 4.994077722e-05
|
||||
164 4 -46.4302643 -46.432233 0.0004921754603 0.0007882970956 0.0007253109678 2.466489314e-05
|
||||
165 4 -46.43017473 -46.429408 0.0001916824322 0.0008990225148 0.001068327665 6.208645722e-05
|
||||
166 4 -46.44541888 -46.445145 6.847025251e-05 0.001028606295 0.001776038288 0.0001975505647
|
||||
167 4 -46.43410132 -46.435868 0.0004416697823 0.001266297643 0.002376074704 0.0003279005562
|
||||
168 4 -46.43919494 -46.439663 0.0001170145226 0.0005441679468 0.001119403413 0.0001039536726
|
||||
169 4 -46.425841 -46.428287 0.0006114989194 0.001286555364 0.001277000392 3.606398939e-05
|
||||
170 4 -46.42254992 -46.424584 0.0005085199994 0.0007166930305 0.0008032957114 3.058243606e-05
|
||||
171 4 -46.41053524 -46.413045 0.0006274394366 0.001077488371 0.001248322074 4.395079712e-05
|
||||
172 4 -46.43440112 -46.436994 0.0006482190988 0.0009567640085 0.001331939188 0.0001491132982
|
||||
173 4 -46.44377745 -46.443604 4.336214744e-05 0.0009956191012 0.001177046303 8.761435593e-05
|
||||
174 4 -46.44028269 -46.439718 0.0001411735103 9.067058107e-07 0 2.475508509e-07
|
||||
175 4 -46.43723549 -46.435527 0.0004271214273 0.001133621746 0.0009338393866 8.014342232e-05
|
||||
176 4 -46.43396161 -46.434787 0.000206346793 0.001150112413 0.00117329195 4.934568198e-05
|
||||
177 4 -46.43612253 -46.434929 0.0002983827897 0.00126752837 0.001349491756 5.093520889e-05
|
||||
178 4 -46.4263849 -46.426499 2.852438472e-05 0.00116486029 0.001248937949 4.347942916e-05
|
||||
179 4 -46.43717201 -46.437025 3.675328179e-05 0.0007725505405 0.000938418883 6.831038299e-05
|
||||
180 4 -46.42818949 -46.428937 0.0001868772576 0.001151244674 0.001286352984 4.994267648e-05
|
||||
181 4 -46.44116365 -46.442516 0.0003380871836 0.0007032397851 0.00094855469 0.000108860247
|
||||
182 4 -46.42978257 -46.428736 0.0002616428724 0.001009630674 0.001424321593 0.0001089613873
|
||||
183 4 -46.4330555 -46.433359 7.587404587e-05 0.001156683893 0.001276381604 4.128745079e-05
|
||||
184 4 -46.44006476 -46.438799 0.0003164399131 0.00077530058 0.0008186940821 3.548757014e-05
|
||||
185 4 -46.44169053 -46.441993 7.56163384e-05 0.00089709826 0.001887735151 0.0002223394804
|
||||
186 4 -46.43727222 -46.439033 0.0004401946016 0.0007708729818 0.000821568013 4.106996789e-05
|
||||
187 4 -46.43632517 -46.436967 0.0001604566896 0.001052391477 0.001482323514 0.0001388089565
|
||||
188 4 -46.42718258 -46.427245 1.560532419e-05 0.001072420277 0.001293885621 7.709426663e-05
|
||||
189 4 -46.43874842 -46.438046 0.0001756037963 0.001260672867 0.001627288542 0.0001002071221
|
||||
190 4 -46.41877428 -46.420083 0.0003271802701 0.001421603279 0.002395244873 0.0003233098152
|
||||
191 4 -46.44621446 -46.445247 0.0002418657003 0.0009904394241 0.001219330964 5.687282586e-05
|
||||
192 4 -46.44511465 -46.446044 0.0002323375027 0.0008790854328 0.001305329077 0.0001107509732
|
||||
193 4 -46.43564394 -46.434472 0.0002929854468 0.000890379659 0.0008323340675 4.74367442e-05
|
||||
194 4 -46.44317176 -46.44458 0.0003520591962 0.0007034026736 0.0009744208536 5.171995768e-05
|
||||
195 4 -46.44087096 -46.441776 0.0002262602938 0.001139224838 0.001339231869 8.76503438e-05
|
||||
196 4 -46.43719327 -46.436389 0.0002010667423 0.001277510445 0.001786741168 0.0001303764991
|
||||
197 4 -46.44563998 -46.446416 0.0001940059254 0.000700740104 0.0006588778339 5.645509829e-05
|
||||
198 4 -46.44980867 -46.449806 6.668270682e-07 0.001232829551 0.002135055034 0.0002384852123
|
||||
199 4 -46.42466673 -46.427189 0.0006305678352 0.001011828638 0.001050788276 2.797042143e-05
|
||||
200 4 -46.42588993 -46.427857 0.0004917683925 0.001010915952 0.001487666629 0.000139846231
|
||||
201 4 -46.44273694 -46.44004 0.0006742342567 0.0007050806848 0.000757202747 2.506438753e-05
|
||||
202 4 -46.43659247 -46.437214 0.0001553824576 0.0008924055345 0.001505586265 0.0001475569787
|
||||
203 4 -46.42189525 -46.422628 0.0001831862741 0.0009120251272 0.001601713458 0.0002207349602
|
||||
204 4 -46.44387015 -46.443535 8.378738368e-05 0.001253189658 0.001590304373 0.0001006142972
|
||||
205 4 -46.4386991 -46.439922 0.0003057240413 0.001138309845 0.001530493385 0.0001018465648
|
||||
206 4 -46.4373267 -46.437675 8.707544081e-05 0.001448338153 0.002440246094 0.0003149338046
|
||||
207 4 -46.44459349 -46.445558 0.0002411269773 0.0008716909659 0.00113392416 7.561306893e-05
|
||||
208 4 -46.43888137 -46.439106 5.615764032e-05 0.00125980286 0.001830731002 0.0001709218352
|
||||
209 4 -46.44452219 -46.443073 0.0003622978552 0.0005355242845 0.0005766870902 1.791302689e-05
|
||||
210 4 -46.4407283 -46.4397 0.0002570746895 0.0008912607081 0.001204174406 7.190919394e-05
|
||||
211 4 -46.43632905 -46.436374 1.12364917e-05 0.001004542642 0.001461656594 0.0001640756794
|
||||
212 4 -46.42622448 -46.426557 8.313014801e-05 0.0009090512398 0.001359624213 9.618639594e-05
|
||||
213 4 -46.43334095 -46.434009 0.0001670120188 0.001064728061 0.001391131194 0.0001118378765
|
||||
214 4 -46.43528491 -46.436262 0.0002442731371 0.001381672642 0.002503347159 0.0002862584618
|
||||
215 4 -46.43302208 -46.434505 0.0003707291725 0.001050896636 0.001041637173 1.894962725e-05
|
||||
216 4 -46.43866543 -46.438768 2.564235608e-05 0.001038219926 0.001098285027 4.514324818e-05
|
||||
217 4 -46.43867092 -46.440254 0.0003957698516 0.0005510968113 0.0006069892915 4.78369475e-05
|
||||
218 4 -46.42481602 -46.42286 0.0004890061896 0.0005673663294 0.0007365242698 6.506182867e-05
|
||||
219 4 -46.4170721 -46.418078 0.0002514755099 0.001292943249 0.002028412187 0.0002017017451
|
||||
220 4 -46.44058129 -46.440513 1.707152767e-05 0.000891717533 0.001158189967 9.459253717e-05
|
||||
221 4 -46.40786733 -46.409824 0.0004891671106 0.0009159951751 0.001759573812 0.000202740132
|
||||
222 4 -46.44176166 -46.440329 0.0003581638548 0.0007050795634 0.0009534044263 7.330926422e-05
|
||||
223 4 -46.43764613 -46.43773 2.096659003e-05 0.0007747189407 0.000926180328 6.358609944e-05
|
||||
224 4 -46.41646674 -46.416525 1.456470228e-05 0.0007183861402 0.0007573664899 3.367542372e-05
|
||||
225 4 -46.44086815 -46.440293 0.0001437863411 0.0008909038159 0.0007725386722 2.803815795e-05
|
||||
226 4 -46.44027214 -46.43839 0.0004705354103 0.0007078630658 0.0005612022808 3.305838607e-05
|
||||
227 4 -46.44117429 -46.438916 0.0005645725036 0.0008843770876 0.001650878554 0.0001728223411
|
||||
128 4 -46.43709855 -46.437936 0.0002093612883 0.0008950060736 0.001265949446 0.000146452977
|
||||
129 4 -46.4407039 -46.438504 0.0005499748573 0.000997595139 0.001492549497 0.0001384061782
|
||||
130 4 -46.43497365 -46.436378 0.0003510862834 0.0005521282519 0.000810592376 9.989142068e-05
|
||||
131 4 -46.44077415 -46.441551 0.0001942119059 0.001132198228 0.001283675193 6.296962032e-05
|
||||
132 4 -46.41517164 -46.416957 0.0004463405792 0.0009179900208 0.001186145859 8.226328068e-05
|
||||
133 4 -46.43849879 -46.440495 0.0004990525813 0.001000780392 0.001212440514 6.935589607e-05
|
||||
134 4 -46.43777706 -46.437972 4.873549652e-05 0.001389269894 0.002358226452 0.0002414826841
|
||||
135 4 -46.44772061 -46.44586 0.0004651531137 0.001363793596 0.002033949852 0.0001874007898
|
||||
136 4 -46.43566097 -46.435744 2.075817254e-05 0.000953167535 0.001690849491 0.0002499304679
|
||||
137 4 -46.4397151 -46.438209 0.00037652527 0.0008871613375 0.001160049999 6.827988406e-05
|
||||
138 4 -46.42609455 -46.42629 4.886318637e-05 0.0005556350354 0.0005297018029 1.216514421e-05
|
||||
139 4 -46.44149051 -46.443301 0.000452621879 0.001132511065 0.001818421568 0.0001734412183
|
||||
140 4 -46.43896893 -46.439002 8.267057767e-06 0.00117987933 0.001416973535 6.937475084e-05
|
||||
141 4 -46.43123556 -46.432438 0.0003006109725 0.001147766863 0.001010469198 6.008541597e-05
|
||||
142 4 -46.41017485 -46.412654 0.0006197881873 0.001371501038 0.001801959766 0.0001610014005
|
||||
143 4 -46.44246774 -46.443231 0.0001908139315 0.0008879090598 0.001691590967 0.0001867981606
|
||||
144 4 -46.43057135 -46.431513 0.0002354125917 0.001455115673 0.001680544852 7.970584941e-05
|
||||
145 4 -46.43314849 -46.435608 0.0006148762889 0.000895665118 0.0009593039143 1.661567686e-05
|
||||
146 4 -46.43895751 -46.437689 0.0003171274211 0.001001645194 0.001217708504 8.864742137e-05
|
||||
147 4 -46.42711221 -46.428447 0.0003336986888 0.001053852558 0.002060081552 0.0002791878112
|
||||
148 4 -46.43182739 -46.432255 0.0001069024683 0.0007125257042 0.0006274201144 7.371629444e-05
|
||||
149 4 -46.44177162 -46.442315 0.0001358457811 0.001140464208 0.002424436842 0.0003371036569
|
||||
150 4 -46.43717254 -46.436613 0.0001398846117 0.0005515470177 0.0005321240457 4.259807028e-05
|
||||
151 4 -46.43004027 -46.430825 0.0001961820031 0.001008903044 0.001399987143 0.0001075255526
|
||||
152 4 -46.43208405 -46.43312 0.0002589878074 0.0005518527942 0.0007272771136 5.274203403e-05
|
||||
153 4 -46.43371444 -46.434347 0.0001581399218 0.0008969170063 0.001284451634 0.0001164513128
|
||||
154 4 -46.42879982 -46.430573 0.0004432945175 0.0009069765603 0.001315746176 0.0001014266169
|
||||
155 4 -46.447298 -46.445665 0.0004082491075 0.001210138531 0.00180789159 0.0001638463617
|
||||
156 4 -46.43544342 -46.435898 0.0001136443164 0.0008978232764 0.001869300939 0.0002335504189
|
||||
157 4 -46.44021163 -46.442107 0.0004738420888 0.0007064273171 0.0006020930161 3.471659428e-05
|
||||
158 4 -46.43498956 -46.434432 0.0001393900254 0.0009533481634 0.001092982159 7.242855195e-05
|
||||
159 4 -46.43803609 -46.436308 0.0004320214507 0.001263659401 0.001839150891 0.0001727461182
|
||||
160 4 -46.42268734 -46.423938 0.0003126639814 0.001014412723 0.001463463016 0.0001717552705
|
||||
161 4 -46.42662921 -46.428115 0.0003714479779 0.0007136207343 0.0008584497656 6.405723356e-05
|
||||
162 4 -46.42531434 -46.4269 0.0003964157023 0.001206355291 0.001845719914 0.0002046485935
|
||||
163 4 -46.42224822 -46.421142 0.0002765553485 0.001156356337 0.001309150106 4.994080216e-05
|
||||
164 4 -46.4302643 -46.432233 0.0004921740977 0.0007882965793 0.0007253109678 2.466489667e-05
|
||||
165 4 -46.43017474 -46.429408 0.0001916838665 0.0008990219519 0.001068327665 6.20865224e-05
|
||||
166 4 -46.44541887 -46.445145 6.846696931e-05 0.001028604655 0.001776038288 0.0001975508878
|
||||
167 4 -46.43410132 -46.435868 0.0004416694333 0.00126629656 0.002376074704 0.000327900749
|
||||
168 4 -46.43919494 -46.439663 0.000117015505 0.0005441673063 0.001119403413 0.0001039537782
|
||||
169 4 -46.42584101 -46.428287 0.0006114965752 0.001286554786 0.001277000392 3.606394767e-05
|
||||
170 4 -46.42254993 -46.424584 0.0005085169742 0.0007166928162 0.0008032957114 3.058247108e-05
|
||||
171 4 -46.41053526 -46.413045 0.0006274343113 0.001077488513 0.001248322074 4.395077903e-05
|
||||
172 4 -46.43440112 -46.436994 0.0006482188049 0.0009567631791 0.001331939188 0.0001491134555
|
||||
173 4 -46.44377744 -46.443604 4.335960636e-05 0.0009956177543 0.001177046303 8.761451233e-05
|
||||
174 4 -46.44028269 -46.439718 0.0001411721588 9.067047531e-07 0 2.475505668e-07
|
||||
175 4 -46.43723548 -46.435527 0.0004271210489 0.001133620592 0.0009338393866 8.014318869e-05
|
||||
176 4 -46.43396161 -46.434787 0.0002063463028 0.001150111497 0.00117329195 4.934566521e-05
|
||||
177 4 -46.43612253 -46.434929 0.0002983827305 0.001267527163 0.001349491756 5.093505267e-05
|
||||
178 4 -46.42638491 -46.426499 2.852212041e-05 0.001164859731 0.001248937949 4.347948673e-05
|
||||
179 4 -46.43717201 -46.437025 3.675291261e-05 0.0007725497049 0.000938418883 6.831038145e-05
|
||||
180 4 -46.4281895 -46.428937 0.0001868753733 0.001151244017 0.001286352984 4.994280583e-05
|
||||
181 4 -46.44116364 -46.442516 0.0003380888012 0.0007032389703 0.00094855469 0.000108860383
|
||||
182 4 -46.42978258 -46.428736 0.000261644323 0.001009630039 0.001424321593 0.0001089615374
|
||||
183 4 -46.43305551 -46.433359 7.587324757e-05 0.001156683005 0.001276381604 4.128762871e-05
|
||||
184 4 -46.44006475 -46.438799 0.0003164387002 0.0007752996484 0.0008186940821 3.548756759e-05
|
||||
185 4 -46.44169053 -46.441993 7.561811334e-05 0.0008970971352 0.001887735151 0.000222339744
|
||||
186 4 -46.43727222 -46.439033 0.0004401950631 0.0007708721421 0.000821568013 4.107006528e-05
|
||||
187 4 -46.43632517 -46.436967 0.0001604569693 0.001052390429 0.001482323514 0.0001388091175
|
||||
188 4 -46.42718259 -46.427245 1.560321473e-05 0.001072419719 0.001293885621 7.709436807e-05
|
||||
189 4 -46.43874841 -46.438046 0.0001756028841 0.001260671466 0.001627288542 0.0001002073731
|
||||
190 4 -46.41877429 -46.420083 0.0003271766028 0.001421603027 0.002395244873 0.0003233098337
|
||||
191 4 -46.44621445 -46.445247 0.0002418621169 0.0009904379233 0.001219330964 5.687300364e-05
|
||||
192 4 -46.44511464 -46.446044 0.0002323405647 0.0008790841215 0.001305329077 0.0001107509546
|
||||
193 4 -46.43564394 -46.434472 0.0002929855068 0.0008903788205 0.0008323340675 4.743676385e-05
|
||||
194 4 -46.44317175 -46.44458 0.0003520614781 0.0007034017538 0.0009744208536 5.172011109e-05
|
||||
195 4 -46.44087095 -46.441776 0.0002262619087 0.001139223456 0.001339231869 8.765048343e-05
|
||||
196 4 -46.43719327 -46.436389 0.0002010663787 0.001277509155 0.001786741168 0.0001303767139
|
||||
197 4 -46.44563996 -46.446416 0.0001940092562 0.000700739078 0.0006588778339 5.645492682e-05
|
||||
198 4 -46.44980864 -46.449806 6.612381167e-07 0.001232827144 0.002135055034 0.000238485636
|
||||
199 4 -46.42466674 -46.427189 0.000630565232 0.001011828268 0.001050788276 2.797047063e-05
|
||||
200 4 -46.42588994 -46.427857 0.0004917661001 0.00101091552 0.001487666629 0.0001398462851
|
||||
201 4 -46.44273693 -46.44004 0.0006742322248 0.0007050797939 0.000757202747 2.506453736e-05
|
||||
202 4 -46.43659247 -46.437214 0.0001553826468 0.0008924047139 0.001505586265 0.0001475570783
|
||||
203 4 -46.42189527 -46.422628 0.0001831832406 0.0009120248401 0.001601713458 0.000220735026
|
||||
204 4 -46.44387014 -46.443535 8.378488419e-05 0.001253187877 0.001590304373 0.0001006146179
|
||||
205 4 -46.4386991 -46.439922 0.0003057250066 0.001138308596 0.001530493385 0.0001018467448
|
||||
206 4 -46.4373267 -46.437675 8.707593122e-05 0.001448336679 0.002440246094 0.0003149340449
|
||||
207 4 -46.44459348 -46.445558 0.0002411298298 0.0008716896548 0.00113392416 7.56133778e-05
|
||||
208 4 -46.43888137 -46.439106 5.615857123e-05 0.001259801506 0.001830731002 0.0001709221809
|
||||
209 4 -46.44452218 -46.443073 0.0003622950507 0.0005355234286 0.0005766870902 1.79131694e-05
|
||||
210 4 -46.44072829 -46.4397 0.0002570731957 0.0008912596243 0.001204174406 7.190944969e-05
|
||||
211 4 -46.43632905 -46.436374 1.123662554e-05 0.001004541694 0.001461656594 0.0001640759015
|
||||
212 4 -46.42622449 -46.426557 8.312803221e-05 0.0009090508284 0.001359624213 9.61864457e-05
|
||||
213 4 -46.43334095 -46.434009 0.0001670113496 0.001064727188 0.001391131194 0.0001118380498
|
||||
214 4 -46.43528491 -46.436262 0.0002442731151 0.001381671346 0.002503347159 0.0002862586044
|
||||
215 4 -46.43302209 -46.434505 0.0003707284248 0.001050895839 0.001041637173 1.89496147e-05
|
||||
216 4 -46.43866543 -46.438768 2.564310569e-05 0.001038218766 0.001098285027 4.514347826e-05
|
||||
217 4 -46.43867092 -46.440254 0.0003957707004 0.0005510961941 0.0006069892915 4.783704875e-05
|
||||
218 4 -46.42481604 -46.42286 0.0004890088296 0.0005673661233 0.0007365242698 6.506186378e-05
|
||||
219 4 -46.41707211 -46.418078 0.0002514713405 0.001292943112 0.002028412187 0.0002017017778
|
||||
220 4 -46.44058128 -46.440513 1.707010597e-05 0.0008917164568 0.001158189967 9.459267259e-05
|
||||
221 4 -46.40786735 -46.409824 0.0004891615343 0.0009159953828 0.001759573812 0.0002027400844
|
||||
222 4 -46.44176165 -46.440329 0.0003581620037 0.0007050786772 0.0009534044263 7.330941275e-05
|
||||
223 4 -46.43764613 -46.43773 2.096713934e-05 0.0007747180798 0.000926180328 6.358620118e-05
|
||||
224 4 -46.41646676 -46.416525 1.456051792e-05 0.0007183861299 0.0007573664899 3.367542767e-05
|
||||
225 4 -46.44086814 -46.440293 0.0001437847792 0.0008909027165 0.0007725386722 2.803789995e-05
|
||||
226 4 -46.44027214 -46.43839 0.0004705341364 0.000707862255 0.0005612022808 3.305825174e-05
|
||||
227 4 -46.44117428 -46.438916 0.0005645709574 0.0008843760681 0.001650878554 0.0001728225821
|
||||
# GSF_110.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
228 24 -278.9717069 -279.068761 0.00404391926 1.716819424 1.756353161 0.02195802218
|
||||
229 24 -279.8354386 -279.784296 0.002130942461 0.8360145728 0.9057668891 0.02306494628
|
||||
230 24 -279.9209209 -279.901657 0.0008026609487 0.2958422804 0.001565946359 0.01411643638
|
||||
231 24 -279.6113308 -279.584238 0.001128866679 1.136927043 1.035572248 0.02681092445
|
||||
232 24 -279.8354403 -279.784283 0.002131552239 0.8360109726 0.9056396189 0.02305364116
|
||||
233 24 -279.3024349 -279.302158 1.15389183e-05 1.736731497 1.771965137 0.03376123991
|
||||
234 24 -279.5958842 -279.55564 0.001676840548 1.457718116 1.405626506 0.02601748315
|
||||
235 24 -279.1575826 -279.246939 0.003723184595 0.770179548 0.4813964151 0.04047316554
|
||||
236 24 -279.3024375 -279.302157 1.16864783e-05 1.736734784 1.771953347 0.03376033333
|
||||
237 24 -279.1575946 -279.246935 0.003722515487 0.7692669953 0.4809484798 0.04044513385
|
||||
238 24 -279.9208867 -279.896025 0.001035902694 0.2963181355 0.01060549839 0.01410248897
|
||||
239 24 -279.6115694 -279.584237 0.001138849003 1.137705295 1.035836121 0.02686759635
|
||||
240 24 -279.064529 -279.124427 0.002495751338 1.763755321 1.809545887 0.03536476171
|
||||
241 24 -279.3562359 -279.379366 0.0009637554492 1.070359138 0.8982692706 0.0358635993
|
||||
242 24 -279.3561337 -279.37937 0.0009681786643 1.070186245 0.898081355 0.0358232872
|
||||
243 24 -279.0645273 -279.124427 0.002495819274 1.763751787 1.809523374 0.03536501513
|
||||
244 24 -279.9209209 -279.901657 0.0008026609487 0.2958422817 0.001570374478 0.01411414527
|
||||
245 24 -279.8353689 -279.79264 0.00178037159 0.7694167822 0.8392614852 0.0236558205
|
||||
246 24 -279.9208867 -279.896025 0.001035902694 0.2963181342 0.01060243293 0.01410272475
|
||||
247 24 -279.0819586 -279.206496 0.005189058427 0.5487873888 0.005326518563 0.03225756879
|
||||
248 24 -279.5958868 -279.55564 0.001676951748 1.457718296 1.4056319 0.02601845694
|
||||
249 24 -279.8353873 -279.79264 0.00178113682 0.7694020155 0.8392625708 0.02365755133
|
||||
228 24 -278.9717069 -279.068761 0.00404392159 1.716820058 1.756353161 0.02195806777
|
||||
229 24 -279.8354387 -279.784296 0.002130947259 0.8360146768 0.9057668891 0.02306494032
|
||||
230 24 -279.920921 -279.901657 0.0008026665456 0.2958425102 0.001565946359 0.01411644012
|
||||
231 24 -279.6113309 -279.584238 0.001128868858 1.136927341 1.035572248 0.02681094686
|
||||
232 24 -279.8354404 -279.784283 0.002131557037 0.8360110766 0.9056396189 0.0230536352
|
||||
233 24 -279.3024349 -279.302158 1.153693867e-05 1.736732164 1.771965137 0.0337612822
|
||||
234 24 -279.5958842 -279.55564 0.001676842348 1.457718728 1.405626506 0.02601747541
|
||||
235 24 -279.1575825 -279.246939 0.003723188855 0.7701800349 0.4813964151 0.04047321686
|
||||
236 24 -279.3024374 -279.302157 1.168449864e-05 1.736735452 1.771953347 0.03376037562
|
||||
237 24 -279.1575945 -279.246935 0.003722519724 0.7692674812 0.4809484798 0.04044518496
|
||||
238 24 -279.9208868 -279.896025 0.001035908286 0.2963183655 0.01060549839 0.01410249268
|
||||
239 24 -279.6115694 -279.584237 0.001138851225 1.137705592 1.035836121 0.02686761868
|
||||
240 24 -279.0645289 -279.124427 0.002495753535 1.763755884 1.809545887 0.03536481445
|
||||
241 24 -279.3562358 -279.379366 0.0009637580399 1.070359709 0.8982692706 0.03586364626
|
||||
242 24 -279.3561336 -279.37937 0.0009681812755 1.070186817 0.898081355 0.03582333417
|
||||
243 24 -279.0645273 -279.124427 0.002495821471 1.76375235 1.809523374 0.03536506787
|
||||
244 24 -279.920921 -279.901657 0.0008026665457 0.2958425115 0.001570374478 0.01411414901
|
||||
245 24 -279.835369 -279.79264 0.001780376458 0.7694167211 0.8392614852 0.02365582641
|
||||
246 24 -279.9208868 -279.896025 0.001035908286 0.2963183642 0.01060243293 0.01410272845
|
||||
247 24 -279.0819585 -279.206496 0.005189062307 0.5487881184 0.005326518563 0.03225762846
|
||||
248 24 -279.5958869 -279.55564 0.001676953548 1.457718908 1.4056319 0.0260184492
|
||||
249 24 -279.8353874 -279.79264 0.00178114169 0.7694019544 0.8392625708 0.02365755724
|
||||
# GSF_112.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
250 30 -345.1958146 -345.175835 0.0006659864584 1.417829445 1.057395322 0.04924273748
|
||||
251 30 -346.4091654 -346.361714 0.001581711979 1.014644572 1.220284939 0.04659092434
|
||||
252 30 -345.9623041 -345.795524 0.005559336936 1.678459666 2.112860875 0.06265047424
|
||||
253 30 -345.1047772 -345.164602 0.001994160927 1.817584783 1.765832199 0.05258063058
|
||||
254 30 -346.5687925 -346.593523 0.0008243504234 0.526615619 0.01148867129 0.03755500926
|
||||
255 30 -346.4165137 -346.396186 0.0006775891747 1.101956426 0.9954683928 0.04399108539
|
||||
256 30 -345.2521555 -345.319406 0.002241683809 2.024013343 1.772040852 0.05936129699
|
||||
257 30 -345.589853 -345.594794 0.0001646985577 2.048145282 1.516014157 0.06040129131
|
||||
258 30 -346.0297766 -345.98566 0.001470552436 1.767328084 1.406252265 0.05243706594
|
||||
259 30 -345.5053827 -345.383994 0.004046290074 1.336428926 0.963574308 0.05104902827
|
||||
260 30 -346.5686342 -346.582564 0.0004643270312 0.526421098 0.0126740587 0.03760967886
|
||||
261 30 -345.4208877 -345.452139 0.001041710894 3.011664848 2.787719406 0.06345658148
|
||||
262 30 -346.5687922 -346.593523 0.0008243599182 0.5266289326 0.01148834 0.03755656502
|
||||
263 30 -345.430312 -345.281949 0.004945434525 1.947208765 1.873142686 0.053370679
|
||||
264 30 -345.9593202 -345.928661 0.001021972534 2.362723666 2.100874472 0.05002110354
|
||||
265 30 -345.0137681 -345.111657 0.003262961904 3.19378194 3.358068319 0.06536435322
|
||||
266 30 -346.4078756 -346.367123 0.001358420396 1.085590777 1.335797131 0.0463923468
|
||||
267 30 -346.5685864 -346.582565 0.0004659541923 0.526487562 0.01254743735 0.03760886314
|
||||
268 30 -344.8663405 -344.91356 0.001573981775 2.930409375 3.441834403 0.06927000066
|
||||
269 30 -345.9709086 -345.836703 0.004473518532 1.391835048 1.608769148 0.05570544383
|
||||
270 30 -345.0229889 -344.984307 0.001289397716 2.372018184 2.542628782 0.05571761863
|
||||
271 30 -346.4089445 -346.393931 0.0005004510892 1.297845768 1.211680725 0.04319346136
|
||||
250 30 -345.1958147 -345.175835 0.0006659891847 1.417828523 1.057395322 0.04924265533
|
||||
251 30 -346.4091655 -346.361714 0.00158171544 1.014644749 1.220284939 0.04659092137
|
||||
252 30 -345.9623041 -345.795524 0.00555933642 1.67846042 2.112860875 0.06265038152
|
||||
253 30 -345.1047773 -345.164602 0.001994155137 1.81758407 1.765832199 0.05258058282
|
||||
254 30 -346.5687926 -346.593523 0.0008243469243 0.5266157132 0.01148867129 0.03755503081
|
||||
255 30 -346.4165138 -346.396186 0.000677592277 1.101956155 0.9954683928 0.04399110273
|
||||
256 30 -345.2521555 -345.319406 0.002241683384 2.024012114 1.772040852 0.05936121329
|
||||
257 30 -345.5898529 -345.594794 0.0001647017128 2.048144748 1.516014157 0.06040124074
|
||||
258 30 -346.0297766 -345.98566 0.001470553801 1.767327567 1.406252265 0.0524370388
|
||||
259 30 -345.5053827 -345.383994 0.004046291647 1.336428827 0.963574308 0.05104898331
|
||||
260 30 -346.5686343 -346.582564 0.0004643235194 0.5264211967 0.0126740587 0.03760970063
|
||||
261 30 -345.4208874 -345.452139 0.001041721437 3.011664984 2.787719406 0.06345649604
|
||||
262 30 -346.5687923 -346.593523 0.0008243564189 0.5266290267 0.01148834 0.03755658657
|
||||
263 30 -345.4303119 -345.281949 0.004945431293 1.947208693 1.873142686 0.05337068276
|
||||
264 30 -345.9593201 -345.928661 0.001021971125 2.36272379 2.100874472 0.0500210761
|
||||
265 30 -345.0137679 -345.111657 0.003262969466 3.193781636 3.358068319 0.0653642582
|
||||
266 30 -346.4078757 -346.367123 0.00135842305 1.085591177 1.335797131 0.04639233515
|
||||
267 30 -346.5685865 -346.582565 0.000465950677 0.5264876602 0.01254743735 0.03760888491
|
||||
268 30 -344.8663405 -344.91356 0.00157398253 2.930409434 3.441834403 0.06926997464
|
||||
269 30 -345.9709087 -345.836703 0.00447352268 1.391835322 1.608769148 0.05570538969
|
||||
270 30 -345.0229889 -344.984307 0.001289396737 2.372017585 2.542628782 0.05571754983
|
||||
271 30 -346.4089446 -346.393931 0.0005004538568 1.297845709 1.211680725 0.04319349627
|
||||
# Liquid.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
272 100 -1105.559727 -1105.601723 0.0004199621562 30.70196159 31.39853886 0.2273901761
|
||||
273 100 -1099.629534 -1099.673012 0.0004347785817 31.98646994 32.03167218 0.2226202016
|
||||
274 100 -1121.431679 -1121.31506 0.00116618843 21.23863162 20.81076453 0.2037539128
|
||||
272 100 -1105.559726 -1105.601723 0.0004199685213 30.70196318 31.39853886 0.2273901981
|
||||
273 100 -1099.629534 -1099.673012 0.0004347839505 31.9864667 32.03167218 0.2226202822
|
||||
274 100 -1121.431681 -1121.31506 0.001166208152 21.23863487 20.81076453 0.2037539182
|
||||
# Surface.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
275 24 -279.920887 -279.911828 0.0003774582877 0.296318976 0.002753093533 0.01433130935
|
||||
276 48 -554.2414783 -555.359452 0.02329111953 1.363107902 0.003020630398 0.05738245019
|
||||
277 40 -459.5808403 -459.216162 0.009116956759 3.331496434 5.0461364 0.07877996941
|
||||
278 40 -460.5932469 -461.144076 0.01377072696 0.8854449659 0.005582740008 0.038133369
|
||||
279 24 -279.8214986 -279.635146 0.007764690787 0.9820124065 1.288799837 0.01857538165
|
||||
280 30 -346.5687933 -346.592525 0.0007910579571 0.5266150861 0.008446203407 0.0372663318
|
||||
281 30 -346.0051974 -345.744506 0.008689713287 2.266737978 3.124961367 0.06591071604
|
||||
275 24 -279.9208871 -279.911828 0.0003774638802 0.296319206 0.002753093533 0.01433131366
|
||||
276 48 -554.2414777 -555.359452 0.02329113138 1.363109763 0.003020630398 0.05738251122
|
||||
277 40 -459.5808396 -459.216162 0.009116939427 3.331498127 5.0461364 0.07877996732
|
||||
278 40 -460.5932468 -461.144076 0.01377073069 0.885446861 0.005582740008 0.03813346389
|
||||
279 24 -279.8214987 -279.635146 0.007764695863 0.9820115882 1.288799837 0.01857542284
|
||||
280 30 -346.5687934 -346.592525 0.000791054458 0.5266151802 0.008446203407 0.03726635334
|
||||
281 30 -346.0051972 -345.744506 0.008689705343 2.2667395 3.124961367 0.06591070418
|
||||
# Volume_A15.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
282 8 -67.00264021 -66.990732 0.001488526609 8.433430035e-15 0 1.336965839e-15
|
||||
283 8 -72.95775647 -72.957807 6.315792708e-06 7.088626003e-14 0 1.005062642e-14
|
||||
284 8 -94.15079086 -94.145745 0.0006307320023 2.170402335e-14 0 2.708210899e-15
|
||||
285 8 -94.55576983 -94.554682 0.0001359786018 1.474084452e-14 0 1.937237964e-15
|
||||
286 8 -79.41650977 -79.438363 0.002731654212 4.302362058e-14 0 6.723860473e-15
|
||||
287 8 -69.63190553 -69.627817 0.0005110666829 3.590070062e-15 0 6.247172918e-16
|
||||
288 8 -82.61402432 -82.604907 0.001139664905 9.096009272e-15 0 1.352072389e-15
|
||||
289 8 14.88715334 14.89048 0.000415832519 3.320038954e-13 0 5.493357866e-14
|
||||
290 8 -94.35602702 -94.367599 0.001446498011 1.908238335e-14 0 2.545843969e-15
|
||||
291 8 -89.24943612 -89.248227 0.0001511402674 7.54841953e-15 0 1.151856388e-15
|
||||
292 8 -87.22359372 -87.211997 0.001449590334 7.232075279e-15 0 1.256228917e-15
|
||||
293 8 -93.64917611 -93.66897 0.002474235724 2.562826486e-15 0 4.045871452e-16
|
||||
294 8 -7.97497105 -7.989166 0.001774368715 5.698724164e-13 0 8.465276413e-14
|
||||
295 8 -84.99735716 -84.982834 0.001815394965 1.485442001e-15 0 2.388135985e-16
|
||||
296 8 -92.51696416 -92.536373 0.002426104852 4.224677842e-14 0 7.148795445e-15
|
||||
297 8 -26.79883499 -26.77612 0.002839373384 3.772762505e-13 0 5.060034838e-14
|
||||
298 8 -77.53738459 -77.544107 0.0008403016067 4.809154091e-15 0 8.572425177e-16
|
||||
299 8 -80.11476755 -80.114217 6.88189531e-05 5.306221667e-15 0 9.179578394e-16
|
||||
300 8 -42.12903277 -42.143041 0.00175102934 1.938016048e-13 0 3.12814158e-14
|
||||
301 8 -91.02990932 -91.040671 0.001345209538 7.38098726e-15 0 1.350193105e-15
|
||||
302 8 -84.50933136 -84.499231 0.001262545442 4.180300391e-14 0 7.729855529e-15
|
||||
303 8 -61.79844784 -61.825173 0.003340645524 1.168414611e-14 0 1.646613979e-15
|
||||
304 8 -91.13057617 -91.156873 0.003287104192 3.607579674e-15 0 5.989900777e-16
|
||||
305 8 -54.64916677 -54.658744 0.00119715387 1.601497784e-13 0 2.444645261e-14
|
||||
306 8 -72.27319243 -72.277255 0.0005078214583 1.039035647e-15 0 1.511377828e-16
|
||||
307 8 -74.91471811 -74.923334 0.001076985865 5.563241689e-15 0 9.461470959e-16
|
||||
308 8 -64.81833246 -64.798066 0.002533307275 2.99850218e-14 0 4.936878452e-15
|
||||
309 8 -93.03489705 -93.048342 0.001680619317 2.573747088e-14 0 3.514162457e-15
|
||||
310 8 -64.39098034 -64.38702 0.0004950423838 2.536631397e-15 0 3.976130767e-16
|
||||
311 8 -88.36401144 -88.352871 0.001392555055 1.89240372e-14 0 2.968102832e-15
|
||||
282 8 -67.00264006 -66.990732 0.001488507429 1.215939804e-14 0 2.243358855e-15
|
||||
283 8 -72.95775649 -72.957807 6.314313802e-06 8.336427488e-14 0 1.123457519e-14
|
||||
284 8 -94.15079086 -94.145745 0.0006307320297 1.643238761e-14 0 2.292400473e-15
|
||||
285 8 -94.55576973 -94.554682 0.0001359665592 8.781810015e-15 0 1.347934763e-15
|
||||
286 8 -79.41651001 -79.438363 0.002731624081 2.791146139e-14 0 4.283068402e-15
|
||||
287 8 -69.63190551 -69.627817 0.0005110639107 2.797159709e-15 0 4.945407509e-16
|
||||
288 8 -82.61402421 -82.604907 0.001139651578 5.50518588e-15 0 8.533393899e-16
|
||||
289 8 14.88715331 14.89048 0.0004158363277 2.277623074e-13 0 3.606918366e-14
|
||||
290 8 -94.356027 -94.367599 0.001446500568 1.370656518e-14 0 1.897531383e-15
|
||||
291 8 -89.24943611 -89.248227 0.0001511386032 1.664774127e-14 0 2.375992921e-15
|
||||
292 8 -87.22359359 -87.211997 0.001449574005 7.983033839e-15 0 1.375635716e-15
|
||||
293 8 -93.64917628 -93.66897 0.002474215442 2.161830962e-15 0 3.67529118e-16
|
||||
294 8 -7.974970933 -7.989166 0.001774383436 5.099416125e-13 0 6.946546112e-14
|
||||
295 8 -84.99735699 -84.982834 0.001815374179 2.170443421e-15 0 3.781697178e-16
|
||||
296 8 -92.51696438 -92.536373 0.002426077641 3.718860295e-14 0 5.973231169e-15
|
||||
297 8 -26.79883513 -26.77612 0.002839390901 2.233715834e-13 0 3.517493235e-14
|
||||
298 8 -77.53738471 -77.544107 0.0008402860664 4.491324709e-15 0 6.054184931e-16
|
||||
299 8 -80.11476756 -80.114217 6.882047834e-05 5.913998758e-15 0 9.669637776e-16
|
||||
300 8 -42.12903277 -42.143041 0.00175102843 2.422750345e-13 0 3.585193613e-14
|
||||
301 8 -91.02990945 -91.040671 0.001345193709 6.975614512e-15 0 1.271552308e-15
|
||||
302 8 -84.50933128 -84.499231 0.001262535287 7.403156156e-14 0 1.406889651e-14
|
||||
303 8 -61.79844785 -61.825173 0.00334064406 6.607450367e-15 0 1.159662644e-15
|
||||
304 8 -91.13057634 -91.156873 0.003287081921 4.951266629e-15 0 8.926959288e-16
|
||||
305 8 -54.64916673 -54.658744 0.001197159343 1.762087937e-13 0 2.65881147e-14
|
||||
306 8 -72.27319254 -72.277255 0.000507807722 1.012753197e-15 0 1.548963504e-16
|
||||
307 8 -74.91471828 -74.923334 0.001076965039 5.031158658e-15 0 8.218252467e-16
|
||||
308 8 -64.81833234 -64.798066 0.002533292377 2.413198886e-14 0 3.886792508e-15
|
||||
309 8 -93.03489737 -93.048342 0.001680578381 1.933770811e-14 0 2.823007783e-15
|
||||
310 8 -64.39098016 -64.38702 0.0004950203573 5.491439235e-15 0 7.035387897e-16
|
||||
311 8 -88.36401111 -88.352871 0.001392513469 2.448818319e-14 0 4.111150078e-15
|
||||
# Volume_BCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
312 2 -16.76594323 -16.763625 0.00115911362 4.012577019e-16 0 1.272130549e-16
|
||||
313 2 16.313727 16.314145 0.0002090020287 8.522977532e-13 0 2.912843577e-13
|
||||
314 2 -21.21034402 -21.209071 0.0006365111695 6.872120685e-15 0 2.12792534e-15
|
||||
315 2 -15.78459678 -15.780524 0.002036390743 5.336147029e-14 0 2.036655711e-14
|
||||
316 2 -18.99841039 -19.002205 0.001897304912 2.239169155e-14 0 7.374370624e-15
|
||||
317 2 -22.62451926 -22.620568 0.001975631086 1.859463356e-15 0 6.41269445e-16
|
||||
318 2 4.098164524 4.096885 0.0006397617698 8.146391975e-14 0 2.873974207e-14
|
||||
319 2 56.26275599 56.26276 2.005214956e-06 2.100111166e-12 0 7.880312523e-13
|
||||
320 2 -22.58944013 -22.585113 0.002163562914 2.325595939e-15 0 9.205599246e-16
|
||||
321 2 -21.79724013 -21.795501 0.0008695671552 1.041481514e-15 0 3.330669074e-16
|
||||
322 2 33.11015633 33.110078 3.916334681e-05 1.075694196e-12 0 3.365178506e-13
|
||||
323 2 -20.88315873 -20.885998 0.001419634749 1.267065587e-15 0 4.718447855e-16
|
||||
324 2 -23.59568895 -23.601336 0.002823522575 5.608429792e-16 0 2.026949843e-16
|
||||
325 2 -23.20858075 -23.207313 0.0006338753062 1.066968569e-15 0 3.531490757e-16
|
||||
326 2 -19.89310508 -19.898089 0.00249195957 4.46325978e-15 0 1.79139111e-15
|
||||
327 2 -23.40543387 -23.405474 2.006613724e-05 1.336732763e-15 0 4.332471881e-16
|
||||
328 2 -4.783890308 -4.781324 0.00128315381 4.858288506e-14 0 1.599530693e-14
|
||||
329 2 -18.86311292 -18.864936 0.000911541058 7.981839547e-16 0 2.821816854e-16
|
||||
330 2 -17.81642586 -17.813086 0.001669930954 5.796780374e-16 0 1.700029006e-16
|
||||
331 2 -11.19369733 -11.197201 0.001751837462 3.311244624e-14 0 1.066912762e-14
|
||||
332 2 -23.68308621 -23.696705 0.006809392594 1.693791366e-15 0 6.36788076e-16
|
||||
312 2 -16.76594324 -16.763625 0.001159120926 6.976263305e-16 0 2.428612866e-16
|
||||
313 2 16.313727 16.314145 0.0002090019872 8.554299543e-13 0 3.258747439e-13
|
||||
314 2 -21.21034404 -21.209071 0.0006365184639 6.640073969e-15 0 2.236638531e-15
|
||||
315 2 -15.78459679 -15.780524 0.002036394156 5.203101774e-14 0 1.833927975e-14
|
||||
316 2 -18.99841037 -19.002205 0.001897313323 1.54524867e-14 0 5.273488075e-15
|
||||
317 2 -22.62451928 -22.620568 0.001975641435 2.616505909e-15 0 8.627358087e-16
|
||||
318 2 4.098164524 4.096885 0.0006397621932 1.343238339e-13 0 4.308474873e-14
|
||||
319 2 56.26275599 56.26276 2.005140033e-06 4.519068948e-12 0 1.619606237e-12
|
||||
320 2 -22.58944013 -22.585113 0.002163564374 5.342497709e-16 0 1.665334537e-16
|
||||
321 2 -21.79724015 -21.795501 0.0008695727187 1.356336346e-15 0 5.088522196e-16
|
||||
322 2 33.11015633 33.110078 3.916319966e-05 9.447550921e-13 0 3.146094496e-13
|
||||
323 2 -20.88315873 -20.885998 0.001419633105 7.79136136e-16 0 2.683038976e-16
|
||||
324 2 -23.59568896 -23.601336 0.002823519876 1.786193989e-15 0 4.786425072e-16
|
||||
325 2 -23.20858072 -23.207313 0.0006338593044 1.587616402e-15 0 5.168500994e-16
|
||||
326 2 -19.89310508 -19.898089 0.002491959911 5.484204741e-15 0 2.212350673e-15
|
||||
327 2 -23.40543383 -23.405474 2.008348612e-05 1.53358588e-15 0 5.31475905e-16
|
||||
328 2 -4.78389031 -4.781324 0.001283154883 1.032154003e-13 0 2.824014171e-14
|
||||
329 2 -18.86311291 -18.864936 0.0009115426575 7.879846534e-16 0 3.053113318e-16
|
||||
330 2 -17.81642586 -17.813086 0.001669928234 3.605555037e-16 0 9.945747929e-17
|
||||
331 2 -11.19369732 -11.197201 0.001751838472 4.930421981e-14 0 1.82568081e-14
|
||||
332 2 -23.68308621 -23.696705 0.00680939721 1.854348399e-15 0 6.493648212e-16
|
||||
# Volume_FCC.xyz
|
||||
config # atoms energy DFT energy energy error force DFT force force error
|
||||
333 4 -19.07363596 -19.075994 0.0005895101293 4.744184646e-14 0 1.121839347e-14
|
||||
334 4 -34.87911157 -34.873619 0.001373141693 4.002966042e-16 0 9.251858539e-17
|
||||
335 4 -43.95312198 -43.950003 0.0007797443801 1.487847762e-15 0 3.765795546e-16
|
||||
336 4 -40.99484537 -40.991909 0.0007340918731 1.024027935e-14 0 2.497098304e-15
|
||||
337 4 -43.44688586 -43.453929 0.001760783937 2.080760694e-14 0 5.916112349e-15
|
||||
338 4 -42.69057262 -42.686077 0.00112390432 1.998733218e-15 0 4.943600506e-16
|
||||
339 4 -33.22567661 -33.224653 0.0002559021662 4.260079648e-16 0 1.055290115e-16
|
||||
340 4 -26.86518981 -26.862709 0.000620202298 3.30154489e-14 0 8.689119658e-15
|
||||
341 4 -25.52095377 -25.519883 0.0002676914907 2.917844077e-16 0 6.909981846e-17
|
||||
342 4 3.462101341 3.463071 0.000242414808 1.321700604e-13 0 2.977725127e-14
|
||||
343 4 -31.59322684 -31.59595 0.0006807907753 4.683657011e-16 0 9.150666336e-17
|
||||
344 4 -45.10086836 -45.100466 0.0001005902169 3.741584228e-15 0 7.967661255e-16
|
||||
345 4 -46.05341338 -46.052258 0.0002888450905 1.018058058e-15 0 2.094678597e-16
|
||||
346 4 -29.99832748 -30.001189 0.0007153788568 3.4163484e-16 0 8.745897525e-17
|
||||
347 4 -22.85257324 -22.8504 0.0005433091987 3.959731956e-16 0 9.945747929e-17
|
||||
348 4 -9.165925325 -9.164691 0.0003085812783 8.013605855e-14 0 2.041068414e-14
|
||||
349 4 -24.14844551 -24.150343 0.0004743736101 4.96955133e-16 0 1.089984584e-16
|
||||
350 4 -46.43546878 -46.426795 0.002168446192 2.711261249e-15 0 7.569176767e-16
|
||||
351 4 -28.45126718 -28.451145 3.054605655e-05 2.111630941e-15 0 5.944319111e-16
|
||||
352 4 40.34134283 40.341566 5.579175618e-05 3.840031105e-13 0 9.119107921e-14
|
||||
353 4 19.618876 19.617912 0.0002410012157 2.106620358e-13 0 5.32965743e-14
|
||||
354 4 -26.95747281 -26.954384 0.0007722034486 3.954560803e-16 0 9.36750677e-17
|
||||
355 4 -46.33491992 -46.323696 0.002805981158 1.837536497e-15 0 4.186465989e-16
|
||||
356 4 -45.83316796 -45.828947 0.001055241196 4.737632476e-15 0 1.163348931e-15
|
||||
357 4 -38.1605867 -38.16029 7.417568812e-05 5.172153026e-16 0 1.306825019e-16
|
||||
358 4 -32.91257357 -32.919741 0.001791856518 8.893846158e-14 0 2.52645127e-14
|
||||
359 4 -41.2675263 -41.272675 0.001287175541 1.617292819e-15 0 4.076848632e-16
|
||||
360 4 -39.74460495 -39.753322 0.00217926144 9.335257346e-16 0 2.214144389e-16
|
||||
361 4 -37.55548159 -37.547435 0.002011648542 1.092190914e-14 0 2.878701328e-15
|
||||
362 4 -36.53186903 -36.52595 0.001479758697 3.465281115e-16 0 8.789265612e-17
|
||||
363 4 -45.01550144 -45.016087 0.0001463897866 2.17774065e-15 0 5.874930172e-16
|
||||
333 4 -19.07363593 -19.075994 0.0005895165228 4.539228243e-14 0 9.571047658e-15
|
||||
334 4 -34.87911159 -34.873619 0.001373146366 4.198460887e-16 0 9.425330886e-17
|
||||
335 4 -43.95312211 -43.950003 0.0007797776247 2.024630393e-15 0 4.763261544e-16
|
||||
336 4 -40.99484531 -40.991909 0.0007340787492 7.390350347e-15 0 1.496325488e-15
|
||||
337 4 -43.44688588 -43.453929 0.001760780713 4.008514517e-15 0 1.003087756e-15
|
||||
338 4 -42.69057262 -42.686077 0.00112390473 2.201304978e-15 0 5.507566336e-16
|
||||
339 4 -33.2256766 -33.224653 0.0002559009775 2.053725049e-16 0 5.088522196e-17
|
||||
340 4 -26.86518979 -26.862709 0.0006201985978 3.140235603e-14 0 7.073764388e-15
|
||||
341 4 -25.52095379 -25.519883 0.000267698747 6.385007894e-16 0 1.350193105e-16
|
||||
342 4 3.462101351 3.463071 0.0002424122902 9.859120235e-14 0 2.313607928e-14
|
||||
343 4 -31.59322682 -31.59595 0.0006807955537 2.683163594e-16 0 6.85215773e-17
|
||||
344 4 -45.10086835 -45.100466 0.0001005869681 1.851345213e-15 0 4.233676619e-16
|
||||
345 4 -46.05341345 -46.052258 0.0002888617397 5.706396539e-16 0 1.230208065e-16
|
||||
346 4 -29.99832747 -30.001189 0.000715381888 4.217055326e-16 0 9.772275581e-17
|
||||
347 4 -22.85257323 -22.8504 0.0005433065144 5.289057803e-16 0 1.249000903e-16
|
||||
348 4 -9.165925355 -9.164691 0.0003085886251 6.994099953e-14 0 1.740903428e-14
|
||||
349 4 -24.14844551 -24.150343 0.0004743734227 3.331030455e-16 0 7.459310947e-17
|
||||
350 4 -46.43546878 -46.426795 0.002168446119 3.110946892e-15 0 8.45388574e-16
|
||||
351 4 -28.4512672 -28.451145 3.054899355e-05 7.027034849e-15 0 2.024133176e-15
|
||||
352 4 40.34134283 40.341566 5.579222461e-05 4.132267104e-13 0 1.032726433e-13
|
||||
353 4 19.61887601 19.617912 0.0002410019119 1.957059783e-13 0 4.973561211e-14
|
||||
354 4 -26.95747285 -26.954384 0.0007722115981 4.151755412e-16 0 1.006139616e-16
|
||||
355 4 -46.33491981 -46.323696 0.002805952031 2.472781231e-15 0 6.375108774e-16
|
||||
356 4 -45.83316789 -45.828947 0.001055221357 1.149213664e-14 0 3.283108739e-15
|
||||
357 4 -38.16058672 -38.16029 7.417901943e-05 5.394515869e-16 0 1.214306433e-16
|
||||
358 4 -32.91257361 -32.919741 0.001791847013 3.667266479e-14 0 9.583190722e-15
|
||||
359 4 -41.2675262 -41.272675 0.001287200608 1.447869656e-14 0 4.164533482e-15
|
||||
360 4 -39.74460491 -39.753322 0.002179272067 5.980937198e-16 0 1.292283933e-16
|
||||
361 4 -37.55548161 -37.547435 0.002011651484 1.56813803e-14 0 3.793478841e-15
|
||||
362 4 -36.53186907 -36.52595 0.00147976637 2.125160163e-16 0 4.741577501e-17
|
||||
363 4 -45.01550152 -45.016087 0.0001463706371 1.97327102e-15 0 4.891920202e-16
|
||||
|
||||
114
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.1
Normal file
114
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.1
Normal file
@ -0,0 +1,114 @@
|
||||
LAMMPS (3 Nov 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Demonstrate fitpod for POD potential
|
||||
|
||||
units metal
|
||||
fitpod Ta_param.pod Ta_data.pod
|
||||
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 1
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 150
|
||||
total number of descriptors for all potentials: 182
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
**************** Begin of Data File ****************
|
||||
file format: extxyz
|
||||
file extension: xyz
|
||||
path to training data set: ../Ta/XYZ
|
||||
path to test data set: ../Ta/XYZ
|
||||
training fraction: 1
|
||||
test fraction: 1
|
||||
randomize training data set: 1
|
||||
randomize test data set: 1
|
||||
error analysis for training data set: 1
|
||||
error analysis for test data set: 0
|
||||
energy/force calculation for training data set: 0
|
||||
energy/force calculation for test data set: 0
|
||||
fitting weight for energy: 100
|
||||
fitting weight for force: 1
|
||||
fitting weight for stress: 0
|
||||
**************** End of Data File ****************
|
||||
**************** Begin of Training Data Set ****************
|
||||
---------------------------------------------------------------
|
||||
data file | number of configurations | number of atoms
|
||||
---------------------------------------------------------------
|
||||
Displaced_A15.xyz | 9 | 576
|
||||
Displaced_BCC.xyz | 9 | 486
|
||||
Displaced_FCC.xyz | 9 | 432
|
||||
Elastic_BCC.xyz | 100 | 200
|
||||
Elastic_FCC.xyz | 100 | 400
|
||||
GSF_110.xyz | 22 | 528
|
||||
GSF_112.xyz | 22 | 660
|
||||
Liquid.xyz | 3 | 300
|
||||
Surface.xyz | 7 | 236
|
||||
Volume_A15.xyz | 30 | 240
|
||||
Volume_BCC.xyz | 21 | 42
|
||||
Volume_FCC.xyz | 31 | 124
|
||||
---------------------------------------------------------------
|
||||
number of files: 12
|
||||
number of configurations in all files: 363
|
||||
number of atoms in all files: 4224
|
||||
minimum number of atoms: 2
|
||||
maximum number of atoms: 100
|
||||
**************** End of Training Data Set ****************
|
||||
**************** Begin of Memory Allocation ****************
|
||||
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: 223201
|
||||
size of int memory: 14709
|
||||
size of descriptor matrix: 182 x 182
|
||||
**************** End of Memory Allocation ****************
|
||||
**************** Begin of Least-Squares Fitting ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Least-Squares Fitting ****************
|
||||
**************** Begin of Error Calculation ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Error Calculation ****************
|
||||
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||
---------------------------------------------------------------------------------------------------
|
||||
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||
---------------------------------------------------------------------------------------------------
|
||||
Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014
|
||||
Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461
|
||||
Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471
|
||||
Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002
|
||||
Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163
|
||||
GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765
|
||||
GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350
|
||||
Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109
|
||||
Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123
|
||||
Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000
|
||||
Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000
|
||||
Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000
|
||||
---------------------------------------------------------------------------------------------------
|
||||
All files 363 4224 0.001053 0.002171 0.059051 0.106960
|
||||
---------------------------------------------------------------------------------------------------
|
||||
**************** End of Error Analysis for the Training Data Set ****************
|
||||
|
||||
Total wall time: 0:00:01
|
||||
114
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.4
Normal file
114
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.4
Normal file
@ -0,0 +1,114 @@
|
||||
LAMMPS (3 Nov 2022)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Demonstrate fitpod for POD potential
|
||||
|
||||
units metal
|
||||
fitpod Ta_param.pod Ta_data.pod
|
||||
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 1
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 150
|
||||
total number of descriptors for all potentials: 182
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
**************** Begin of Data File ****************
|
||||
file format: extxyz
|
||||
file extension: xyz
|
||||
path to training data set: ../Ta/XYZ
|
||||
path to test data set: ../Ta/XYZ
|
||||
training fraction: 1
|
||||
test fraction: 1
|
||||
randomize training data set: 1
|
||||
randomize test data set: 1
|
||||
error analysis for training data set: 1
|
||||
error analysis for test data set: 0
|
||||
energy/force calculation for training data set: 0
|
||||
energy/force calculation for test data set: 0
|
||||
fitting weight for energy: 100
|
||||
fitting weight for force: 1
|
||||
fitting weight for stress: 0
|
||||
**************** End of Data File ****************
|
||||
**************** Begin of Training Data Set ****************
|
||||
---------------------------------------------------------------
|
||||
data file | number of configurations | number of atoms
|
||||
---------------------------------------------------------------
|
||||
Displaced_A15.xyz | 9 | 576
|
||||
Displaced_BCC.xyz | 9 | 486
|
||||
Displaced_FCC.xyz | 9 | 432
|
||||
Elastic_BCC.xyz | 100 | 200
|
||||
Elastic_FCC.xyz | 100 | 400
|
||||
GSF_110.xyz | 22 | 528
|
||||
GSF_112.xyz | 22 | 660
|
||||
Liquid.xyz | 3 | 300
|
||||
Surface.xyz | 7 | 236
|
||||
Volume_A15.xyz | 30 | 240
|
||||
Volume_BCC.xyz | 21 | 42
|
||||
Volume_FCC.xyz | 31 | 124
|
||||
---------------------------------------------------------------
|
||||
number of files: 12
|
||||
number of configurations in all files: 363
|
||||
number of atoms in all files: 4224
|
||||
minimum number of atoms: 2
|
||||
maximum number of atoms: 100
|
||||
**************** End of Training Data Set ****************
|
||||
**************** Begin of Memory Allocation ****************
|
||||
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: 223201
|
||||
size of int memory: 14709
|
||||
size of descriptor matrix: 182 x 182
|
||||
**************** End of Memory Allocation ****************
|
||||
**************** Begin of Least-Squares Fitting ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Least-Squares Fitting ****************
|
||||
**************** Begin of Error Calculation ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Error Calculation ****************
|
||||
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||
---------------------------------------------------------------------------------------------------
|
||||
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
||||
---------------------------------------------------------------------------------------------------
|
||||
Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014
|
||||
Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461
|
||||
Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471
|
||||
Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002
|
||||
Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163
|
||||
GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765
|
||||
GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350
|
||||
Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109
|
||||
Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123
|
||||
Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000
|
||||
Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000
|
||||
Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000
|
||||
---------------------------------------------------------------------------------------------------
|
||||
All files 363 4224 0.001053 0.002171 0.059051 0.106960
|
||||
---------------------------------------------------------------------------------------------------
|
||||
**************** End of Error Analysis for the Training Data Set ****************
|
||||
|
||||
Total wall time: 0:00:00
|
||||
143
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.1
Normal file
143
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.1
Normal file
@ -0,0 +1,143 @@
|
||||
LAMMPS (3 Nov 2022)
|
||||
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 Ta potential
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.316
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
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 (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 (13.264 13.264 13.264)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
mass 1 180.88
|
||||
|
||||
|
||||
# POD potential
|
||||
pair_style pod
|
||||
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
|
||||
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 1
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 150
|
||||
total number of descriptors for all potentials: 182
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
|
||||
# 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}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6
|
||||
ghost atom cutoff = 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) = 3.082 | 3.082 | 3.082 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -11.84932 0 -11.810845 12965.331
|
||||
10 296.47479 -11.848868 0 -11.810845 12992.863
|
||||
20 286.0912 -11.847536 0 -11.810845 13077.505
|
||||
30 269.42142 -11.845399 0 -11.810845 13223.909
|
||||
40 247.39188 -11.842573 0 -11.810845 13436.937
|
||||
50 221.23616 -11.839219 0 -11.810845 13718.879
|
||||
60 192.42749 -11.835524 0 -11.810845 14066.912
|
||||
70 162.5922 -11.831697 0 -11.810845 14471.57
|
||||
80 133.40727 -11.827954 0 -11.810845 14916.653
|
||||
90 106.48844 -11.824502 0 -11.810844 15380.602
|
||||
100 83.277725 -11.821525 0 -11.810844 15838.941
|
||||
Loop time of 2.21094 on 1 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 1.954 ns/day, 12.283 hours/ns, 45.230 timesteps/s, 5.789 katom-step/s
|
||||
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.21 | 2.21 | 2.21 | 0.0 | 99.96
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.00036776 | 0.00036776 | 0.00036776 | 0.0 | 0.02
|
||||
Output | 0.00019486 | 0.00019486 | 0.00019486 | 0.0 | 0.01
|
||||
Modify | 0.00016419 | 0.00016419 | 0.00016419 | 0.0 | 0.01
|
||||
Other | | 0.0002416 | | | 0.01
|
||||
|
||||
Nlocal: 128 ave 128 max 128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
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: 7424 ave 7424 max 7424 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7424
|
||||
Ave neighs/atom = 58
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
|
||||
Total wall time: 0:00:02
|
||||
143
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.4
Normal file
143
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.4
Normal file
@ -0,0 +1,143 @@
|
||||
LAMMPS (3 Nov 2022)
|
||||
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 Ta potential
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.316
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
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 (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 (13.264 13.264 13.264)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
mass 1 180.88
|
||||
|
||||
|
||||
# POD potential
|
||||
pair_style pod
|
||||
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
|
||||
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 1
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 150
|
||||
total number of descriptors for all potentials: 182
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
|
||||
# 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}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6
|
||||
ghost atom cutoff = 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) = 3.062 | 3.062 | 3.062 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -11.84932 0 -11.810845 12965.331
|
||||
10 296.47479 -11.848868 0 -11.810845 12992.863
|
||||
20 286.0912 -11.847536 0 -11.810845 13077.505
|
||||
30 269.42142 -11.845399 0 -11.810845 13223.909
|
||||
40 247.39188 -11.842573 0 -11.810845 13436.937
|
||||
50 221.23616 -11.839219 0 -11.810845 13718.879
|
||||
60 192.42749 -11.835524 0 -11.810845 14066.912
|
||||
70 162.5922 -11.831697 0 -11.810845 14471.57
|
||||
80 133.40727 -11.827954 0 -11.810845 14916.653
|
||||
90 106.48844 -11.824502 0 -11.810844 15380.602
|
||||
100 83.277725 -11.821525 0 -11.810844 15838.941
|
||||
Loop time of 0.680827 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 6.345 ns/day, 3.782 hours/ns, 146.880 timesteps/s, 18.801 katom-step/s
|
||||
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.66292 | 0.66527 | 0.66845 | 0.3 | 97.72
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.011041 | 0.014313 | 0.01666 | 1.9 | 2.10
|
||||
Output | 0.00023806 | 0.00027584 | 0.00038453 | 0.0 | 0.04
|
||||
Modify | 0.00015182 | 0.00015927 | 0.00016433 | 0.0 | 0.02
|
||||
Other | | 0.0008078 | | | 0.12
|
||||
|
||||
Nlocal: 32 ave 32 max 32 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
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: 1856 ave 1856 max 1856 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7424
|
||||
Ave neighs/atom = 58
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
|
||||
Total wall time: 0:00:00
|
||||
Reference in New Issue
Block a user