ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge pull request #3587 from akohlmey/collected-fixes

Browse Source 
Collected fixes subset of pull request #3574
This commit is contained in:
Axel Kohlmeyer
2023-01-06 12:57:19 -05:00
committed by GitHub
parent 3bf527d070 e460c3b6d5
commit 3878cfa9b0
49 changed files with 1357 additions and 844 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
doc/src/dump.rst
View File

@ -242,6 +242,14 @@ all the processors or multiple smaller files.
data for a single snapshot is collected from multiple processors,
each of which owns a subset of the atoms.
.. warning::
Without either including atom IDs or using the :doc:`dump_modify sort
<dump_modify>` option, it is impossible for visualization programs
(e.g. OVITO or VMD) or analysis tools to assign data in different
frames consistently to the same atom. This can lead to incorrect
visualizations or results. LAMMPS will print a warning in such cases.
For the *atom*, *custom*, *cfg*, *grid*, and *local* styles, sorting
is off by default. For the *dcd*, *grid/vtk*, *xtc*, *xyz*, and
*molfile* styles, sorting by atom ID or grid ID is on by default. See

2
doc/src/fix_adapt.rst
View File

@ -120,7 +120,7 @@ The *pstyle* argument is the name of the pair style. If
:doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used,
*pstyle* should be a sub-style name. If there are multiple
sub-styles using the same pair style, then *pstyle* should be specified
as "style:N", where :math:`N` is which instance of the pair style you wish to
as "style:N", where *N* is which instance of the pair style you wish to
adapt (e.g., the first or second). For example, *pstyle* could be
specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2". The
*pparam* argument is the name of the parameter to change. This is the

8
examples/PACKAGES/pod/Ta/Ta_coefficients.pod
View File

@ -1,11 +1,11 @@
POD_coefficients: 32
-4.44242
4.10219
-2.36987
-3.92184
0.83796
2.36987
3.92184
-0.83796
-0.79457
0.26230
-0.26230
-21.24294
-15.38460
-38.44056

298
examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
View File

@ -3,20 +3,20 @@
1 64 -753.4412087 -754.220443 0.01217553565 7.734608752 8.398670477 0.1147177501
2 64 -752.99206 -753.865255 0.01364367179 8.845831302 9.134430545 0.128875643
3 64 -753.3230789 -754.0221 0.01092220404 8.320493902 9.017261102 0.1155421197
4 64 -753.5972757 -754.279613 0.01066151964 7.709417685 8.381725092 0.1058659753
4 64 -753.5972757 -754.279613 0.01066151964 7.709417684 8.381725092 0.1058659753
5 64 -753.0554721 -753.777209 0.01127713895 8.89827564 9.478314477 0.1191609049
6 64 -753.3515905 -754.048643 0.01089144564 7.808950564 8.465317938 0.1128142237
7 64 -753.6515992 -754.317603 0.01040630929 7.441773668 8.127690491 0.1024025645
8 64 -753.3305668 -753.969161 0.009978033993 8.524333384 9.425464952 0.1066300011
9 64 -753.3982699 -754.141988 0.01162059587 8.165654685 8.821346913 0.1141641875
9 64 -753.3982699 -754.141988 0.01162059588 8.165654685 8.821346913 0.1141641875
# Displaced_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
10 54 -631.72742 -631.019667 0.01310653789 15.42892812 16.625876 0.264811012
11 54 -632.2725892 -631.719595 0.01024063328 14.51788198 15.58666626 0.2236637006
12 54 -631.9431698 -631.386255 0.01031323642 15.21539049 15.92378883 0.2259171686
13 54 -633.0728554 -632.575826 0.009204247811 13.38472946 14.55977162 0.2050161952
13 54 -633.0728554 -632.575826 0.00920424781 13.38472946 14.55977162 0.2050161952
14 54 -630.8933737 -630.450212 0.008206698429 16.5539163 16.96340726 0.2366453149
15 54 -632.0739208 -631.669379 0.007491515673 15.23887638 16.05757315 0.2280333831
15 54 -632.0739208 -631.669379 0.007491515672 15.23887638 16.05757315 0.2280333831
16 54 -632.8030856 -632.431277 0.006885343815 14.21127984 14.69810718 0.2026063598
17 54 -631.6814096 -630.960068 0.01335817778 14.70924474 15.99073148 0.2283605143
18 54 -625.0410285 -623.378198 0.03079315656 23.39224423 24.67640432 0.3504654115
@ -24,11 +24,11 @@
config # atoms energy DFT energy energy error force DFT force force error
19 48 -555.9696753 -555.899463 0.001462755232 6.079460735 6.084617063 0.07083484607
20 48 -555.9506355 -555.922478 0.0005866147697 6.28112122 6.297071211 0.09285822038
21 48 -555.8344979 -555.800269 0.0007131011841 6.153574445 6.021098636 0.08137696888
22 48 -556.2639568 -556.196151 0.001412620461 5.066504178 5.127955094 0.08649299664
23 48 -555.6269121 -555.488929 0.002874647697 6.848109842 7.050223459 0.08116202322
24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916327
25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196866
21 48 -555.8344979 -555.800269 0.000713101184 6.153574445 6.021098636 0.08137696888
22 48 -556.2639568 -556.196151 0.00141262046 5.066504178 5.127955094 0.08649299664
23 48 -555.6269121 -555.488929 0.002874647697 6.848109843 7.050223459 0.08116202322
24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916326
25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196865
26 48 -556.0083267 -556.047132 0.0008084440258 5.752828608 5.544452585 0.08224848502
27 48 -555.82441 -555.747848 0.001595040721 6.367423657 6.47892568 0.09497869851
# Elastic_BCC.xyz
@ -36,10 +36,10 @@
28 2 -23.68353253 -23.689367 0.002917237243 0.0006486347527 0.0006222748589 7.696560647e-06
29 2 -23.68281295 -23.689888 0.003537526523 0.0006442481331 0.0006166052222 7.353613433e-06
30 2 -23.68293438 -23.689996 0.00353080996 0.0009115876426 0.0008810425642 1.183334558e-05
31 2 -23.68108003 -23.690957 0.004938485589 1.044193546e-06 0 4.166083011e-07
31 2 -23.68108003 -23.690957 0.004938485589 1.044193543e-06 0 4.166082999e-07
32 2 -23.67919793 -23.690521 0.005661535829 0.0006261455712 0.0005982273815 7.573309962e-06
33 2 -23.67785535 -23.69038 0.006262326378 0.0006219476538 0.0005925723585 8.098703345e-06
34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171198e-06
34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171197e-06
35 2 -23.68169552 -23.690482 0.004393238412 0.0009021557258 0.0008640138888 1.329061297e-05
36 2 -23.68301023 -23.689902 0.003445886213 0.0006432418939 0.0006152154094 8.589463686e-06
37 2 -23.68063814 -23.690563 0.004962429905 0.0006318669831 0.0006038725031 7.463726891e-06
@ -48,88 +48,88 @@
40 2 -23.68344234 -23.689768 0.003162828655 0.001120158205 0.001080249045 1.630224161e-05
41 2 -23.68224173 -23.68968 0.003719136062 0.0009070521506 0.0008680034562 1.339908745e-05
42 2 -23.68259685 -23.690074 0.003738573623 0.00143649564 0.001373818765 2.432187597e-05
43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733886e-06
43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733888e-06
44 2 -23.68405177 -23.689241 0.002594615211 0.0009223784492 0.0008880101351 1.189350098e-05
45 2 -23.68384626 -23.68952 0.002836868987 0.0009181252225 0.0008860011287 1.116431522e-05
46 2 -23.68524763 -23.686278 0.0005151850612 0.0006668258323 0.0006406777661 8.585622872e-06
46 2 -23.68524763 -23.686278 0.0005151850613 0.0006668258323 0.0006406777661 8.58562287e-06
47 2 -23.67629396 -23.690097 0.006901518594 0.0008737523828 0.0008410160522 1.125104926e-05
48 2 -23.67835169 -23.690811 0.006229654604 0.0008814028122 0.0008500070588 1.103963422e-05
49 2 -23.67981574 -23.690266 0.005225130991 0.001091936388 0.001044322747 1.944706281e-05
50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828166e-05
50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828165e-05
51 2 -23.68050418 -23.690673 0.005084408246 0.000631172526 0.0006038907186 7.85857762e-06
52 2 -23.68185505 -23.690551 0.00434797299 0.0009022813915 0.0008590064028 1.486707593e-05
53 2 -23.68191508 -23.690693 0.004388958442 0.0009013677777 0.0008590110593 1.516503239e-05
54 2 -23.68097184 -23.69021 0.004619081961 0.0009000307855 0.0008730051546 9.670733045e-06
55 2 -23.68426495 -23.688943 0.002339025274 0.0009232115961 0.0008800306813 1.619629586e-05
56 2 -23.67842316 -23.690136 0.00585641942 0.0006239138245 0.000593996633 8.394193459e-06
56 2 -23.67842316 -23.690136 0.005856419419 0.0006239138245 0.000593996633 8.394193459e-06
57 2 -23.6849427 -23.687444 0.001250651312 0.0009347957747 0.000903059245 1.290489522e-05
58 2 -23.6836322 -23.689801 0.003084401813 0.0009160470298 0.0008740011442 1.424271291e-05
59 2 -23.6814842 -23.690408 0.00446190038 8.690218922e-07 0 3.245696982e-07
60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221837e-06
59 2 -23.6814842 -23.690408 0.00446190038 8.690218902e-07 0 3.245696976e-07
60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221838e-06
61 2 -23.67229452 -23.688881 0.008293240443 0.0008566684404 0.0008250054545 1.108928728e-05
62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.12469595e-05
62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.124695951e-05
63 2 -23.67786743 -23.690551 0.006341785918 0.0006228264143 0.0005996599036 7.295416678e-06
64 2 -23.68316372 -23.689487 0.003161641446 0.0006469755816 0.0006194384554 7.530154689e-06
65 2 -23.6834063 -23.68986 0.003226849907 0.0009142334935 0.0008860124153 1.052672488e-05
66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.7028268e-05
67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762894e-06
66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.702826801e-05
67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762895e-06
68 2 -23.67552804 -23.689792 0.007131981721 0.0008698720997 0.0008340587509 1.418233126e-05
69 2 -23.67583966 -23.690006 0.007083167889 0.0006146073806 0.0005897694465 8.070657469e-06
69 2 -23.67583966 -23.690006 0.007083167888 0.0006146073806 0.0005897694465 8.07065747e-06
70 2 -23.6777397 -23.690571 0.006415648131 0.0006207500925 0.0005939781141 7.401996527e-06
71 2 -23.68270064 -23.690213 0.003756180649 0.001112284016 0.001084315452 1.142137177e-05
72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275773e-06
72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275772e-06
73 2 -23.68231586 -23.689761 0.00372256923 0.0009095463313 0.0008790688255 1.222939687e-05
74 2 -23.67673328 -23.69027 0.006768359835 7.188704984e-07 0 2.129270719e-07
74 2 -23.67673328 -23.69027 0.006768359835 7.188704983e-07 0 2.129270726e-07
75 2 -23.68164707 -23.690599 0.004475963334 0.0006376044826 0.0006137752031 6.574310078e-06
76 2 -23.67997815 -23.69061 0.00531592353 9.698202065e-07 0 3.958704534e-07
76 2 -23.67997815 -23.69061 0.00531592353 9.698202031e-07 0 3.95870452e-07
77 2 -23.68008634 -23.690603 0.005258328411 0.0008923489326 0.0008590331775 1.256831367e-05
78 2 -23.68488966 -23.687908 0.001509170978 0.0009340324028 0.0009010105438 1.204104822e-05
79 2 -23.6795094 -23.690688 0.005589299031 0.0008890828456 0.0008470064935 1.419626566e-05
80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528504e-06
80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528505e-06
81 2 -23.68321956 -23.689613 0.003196718897 0.000912899593 0.0008740732235 1.539555522e-05
82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253264e-06
83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119735e-06
82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253265e-06
83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119736e-06
84 2 -23.68483517 -23.687892 0.001528413806 0.001142179928 0.001112070142 1.229243027e-05
85 2 -23.68271169 -23.690132 0.003710155487 0.0009085291666 0.000868018433 1.49999647e-05
86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.908815719e-06
86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.90881572e-06
87 2 -23.67957976 -23.690598 0.005509118787 0.001259431767 0.001217674833 1.243374729e-05
88 2 -23.67869549 -23.690656 0.005980257091 0.0006251939788 0.0006024765556 7.130239281e-06
88 2 -23.67869549 -23.690656 0.005980257091 0.0006251939788 0.0006024765556 7.13023928e-06
89 2 -23.67884961 -23.690254 0.005702197143 0.001084797449 0.001043496047 1.68662339e-05
90 2 -23.67961701 -23.690694 0.005538492834 0.0006273834422 0.0006010740387 8.134278748e-06
91 2 -23.68202458 -23.690097 0.004036211359 0.0009041492449 0.0008730234819 1.169617364e-05
92 2 -23.68476212 -23.688402 0.001819942156 0.0006575509652 0.000632180354 7.746949898e-06
92 2 -23.68476212 -23.688402 0.001819942156 0.0006575509652 0.000632180354 7.7469499e-06
93 2 -23.68425036 -23.688669 0.002209320265 0.001133553123 0.001092474256 1.677033392e-05
94 2 -23.68017683 -23.690538 0.005180583191 0.0008923392716 0.0008610145179 1.053989885e-05
95 2 -23.68290142 -23.689722 0.003410287964 0.0006465597037 0.0006251287867 7.275875005e-06
96 2 -23.6789537 -23.690581 0.005813649829 7.452601434e-07 0 2.355432866e-07
97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.250788079e-06
95 2 -23.68290142 -23.689722 0.003410287964 0.0006465597037 0.0006251287867 7.275875006e-06
96 2 -23.6789537 -23.690581 0.005813649829 7.452601432e-07 0 2.355432868e-07
97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.25078808e-06
98 2 -23.67367881 -23.689312 0.007816596299 0.0008618264365 0.0008290597083 1.323477647e-05
99 2 -23.68489152 -23.687388 0.001248238956 0.001145929445 0.001120237475 1.049029355e-05
100 2 -23.68174648 -23.690664 0.004458761579 0.0006367386055 0.0006109402589 6.270984334e-06
101 2 -23.67450636 -23.68941 0.007451817634 0.0006119997091 0.0005883553348 7.715800123e-06
100 2 -23.68174648 -23.690664 0.004458761579 0.0006367386055 0.0006109402589 6.270984336e-06
101 2 -23.67450636 -23.68941 0.007451817634 0.0006119997091 0.0005883553348 7.715800125e-06
102 2 -23.68321442 -23.690035 0.003410290658 0.0009128748923 0.0008810062429 1.106310227e-05
103 2 -23.67584952 -23.690015 0.007082738579 0.0008706222251 0.0008450195264 9.898495893e-06
104 2 -23.67856154 -23.690752 0.006095232174 0.0006245583967 0.0005996415596 7.0338752e-06
104 2 -23.67856154 -23.690752 0.006095232174 0.0006245583967 0.0005996415596 7.033875201e-06
105 2 -23.68297614 -23.689825 0.00342442945 0.0009134966073 0.0008800215906 1.147892484e-05
106 2 -23.67876135 -23.690562 0.00590032283 0.0008849512172 0.0008560011682 1.005528708e-05
107 2 -23.67874342 -23.690622 0.005939288687 0.0008835043772 0.0008390017878 1.530603189e-05
108 2 -23.6843441 -23.688764 0.002209950671 0.0009250850126 0.0008910185183 1.254407066e-05
108 2 -23.6843441 -23.688764 0.002209950672 0.0009250850126 0.0008910185183 1.254407066e-05
109 2 -23.68340608 -23.690011 0.003302460748 0.0006464901241 0.0006194287691 7.216590251e-06
110 2 -23.68476306 -23.687696 0.001466471271 0.001143422035 0.001087589996 2.279977174e-05
111 2 -23.67977853 -23.691019 0.005620235289 0.000888876189 0.0008540035129 1.1779733e-05
112 2 -23.68440001 -23.689025 0.002312496017 6.723949117e-07 0 2.64867667e-07
113 2 -23.68208689 -23.689952 0.003932553163 7.386834034e-07 0 2.881506548e-07
114 2 -23.67935439 -23.69061 0.005627806505 0.0008872685213 0.0008580011655 1.019979918e-05
115 2 -23.68099138 -23.690595 0.004801812376 0.0008956193373 0.0008680069124 9.843191999e-06
112 2 -23.68440001 -23.689025 0.002312496017 6.723949094e-07 0 2.648676661e-07
113 2 -23.68208689 -23.689952 0.003932553163 7.386833996e-07 0 2.88150653e-07
114 2 -23.67935439 -23.69061 0.005627806504 0.0008872685213 0.0008580011655 1.019979918e-05
115 2 -23.68099138 -23.690595 0.004801812376 0.0008956193373 0.0008680069124 9.843191998e-06
116 2 -23.67743565 -23.690231 0.006397673953 0.0006194343635 0.0005925892338 8.542917156e-06
117 2 -23.67809541 -23.690469 0.006186797078 0.0008802359765 0.0008500294113 1.182654414e-05
117 2 -23.67809541 -23.690469 0.006186797077 0.0008802359765 0.0008500294113 1.182654414e-05
118 2 -23.68279142 -23.690482 0.003845288647 0.0009078436148 0.0008740102974 1.225600095e-05
119 2 -23.67443144 -23.689613 0.007590778784 0.0008650318724 0.0008320192305 1.23538989e-05
120 2 -23.68501591 -23.687426 0.001205043668 0.001145633567 0.00109577735 2.03694619e-05
121 2 -23.68302307 -23.689562 0.003269464306 0.0006474095532 0.0006265237426 6.532536014e-06
122 2 -23.68134549 -23.6904 0.004527256823 4.272990719e-07 0 1.732352794e-07
119 2 -23.67443144 -23.689613 0.007590778783 0.0008650318724 0.0008320192305 1.23538989e-05
120 2 -23.68501591 -23.687426 0.001205043669 0.001145633567 0.00109577735 2.03694619e-05
121 2 -23.68302307 -23.689562 0.003269464306 0.0006474095532 0.0006265237426 6.532536015e-06
122 2 -23.68134549 -23.6904 0.004527256823 4.272990756e-07 0 1.732352808e-07
123 2 -23.67843015 -23.690561 0.006065426647 0.0006235069318 0.0005982273815 6.816496585e-06
124 2 -23.67292129 -23.689107 0.008092853971 0.0008589766346 0.0008180073349 1.439377155e-05
124 2 -23.67292129 -23.689107 0.00809285397 0.0008589766346 0.0008180073349 1.439377155e-05
125 2 -23.68123551 -23.690145 0.004454742608 0.0009009679944 0.0008740766557 1.132072203e-05
126 2 -23.67777646 -23.690482 0.006352769316 0.0006215821083 0.0005939983165 8.362048689e-06
127 2 -23.68318209 -23.689864 0.003340952886 0.0009142894487 0.0008860124153 1.044271435e-05
@ -142,7 +142,7 @@
132 4 -46.42409677 -46.416957 0.001784942313 0.0007481922079 0.001186145859 0.0001205918882
133 4 -46.45078882 -46.440495 0.002573455911 0.0007289008721 0.001212440514 0.0001119490174
134 4 -46.4501363 -46.437972 0.003041076136 0.001116532125 0.002358226452 0.0003166808771
135 4 -46.46241981 -46.44586 0.004139951293 0.001077737689 0.002033949852 0.0002702964015
135 4 -46.46241981 -46.44586 0.004139951294 0.001077737689 0.002033949852 0.0002702964015
136 4 -46.44743429 -46.435744 0.002922571394 0.0008383971706 0.001690849491 0.0002711013554
137 4 -46.45237555 -46.438209 0.003541637787 0.0007039962535 0.001160049999 0.0001096430557
138 4 -46.43645451 -46.42629 0.002541127472 0.0004839683449 0.0005297018029 1.480491546e-05
@ -151,8 +151,8 @@
141 4 -46.44224357 -46.432438 0.00245139227 0.0008958100898 0.001010469198 5.862303988e-05
142 4 -46.41846428 -46.412654 0.001452568802 0.001104791425 0.001801959766 0.0001900084105
143 4 -46.45594552 -46.443231 0.003178629143 0.0006959928784 0.001691590967 0.0002104366356
144 4 -46.44141177 -46.431513 0.00247469212 0.001149659372 0.001680544852 0.0001329997122
145 4 -46.44458344 -46.435608 0.00224385943 0.0007110215089 0.0009593039143 5.831382606e-05
144 4 -46.44141177 -46.431513 0.00247469212 0.001149659372 0.001680544852 0.0001329997121
145 4 -46.44458344 -46.435608 0.00224385943 0.000711021509 0.0009593039143 5.831382606e-05
146 4 -46.45129649 -46.437689 0.003401871689 0.0007271142738 0.001217708504 0.0001414871092
147 4 -46.43755262 -46.428447 0.002276404472 0.0008708378565 0.002060081552 0.0003082033743
148 4 -46.44295113 -46.432255 0.00267403188 0.0005315813764 0.0006274201144 5.596270268e-05
@ -164,13 +164,13 @@
154 4 -46.43969219 -46.430573 0.002279798333 0.00072875179 0.001315746176 0.000142372977
155 4 -46.46201856 -46.445665 0.004088390852 0.0008369246217 0.00180789159 0.0002715757049
156 4 -46.44738266 -46.435898 0.002871166201 0.0007118215897 0.001869300939 0.0002650888178
157 4 -46.45279209 -46.442107 0.00267127163 0.0005099355574 0.0006020930161 3.155335447e-05
157 4 -46.45279209 -46.442107 0.002671271631 0.0005099355574 0.0006020930161 3.155335447e-05
158 4 -46.44687446 -46.434432 0.003110615714 0.0008364031703 0.001092982159 9.484366005e-05
159 4 -46.45033825 -46.436308 0.003507562522 0.000995428139 0.001839150891 0.0002479613631
159 4 -46.45033825 -46.436308 0.003507562522 0.0009954281391 0.001839150891 0.0002479613631
160 4 -46.43248168 -46.423938 0.002135919949 0.0007772193879 0.001463463016 0.0001986681069
161 4 -46.43702199 -46.428115 0.002226747981 0.0005418219957 0.0008584497656 9.283863381e-05
162 4 -46.43553597 -46.4269 0.002158992752 0.001008467413 0.001845719914 0.00024455962
163 4 -46.43191737 -46.421142 0.002693841371 0.0009169914298 0.001309150106 9.335100097e-05
163 4 -46.43191737 -46.421142 0.00269384137 0.0009169914298 0.001309150106 9.335100097e-05
164 4 -46.44107961 -46.432233 0.002211651338 0.0006944670911 0.0007253109678 2.446203898e-05
165 4 -46.44097784 -46.429408 0.002892459649 0.0007189999753 0.001068327665 9.331287519e-05
166 4 -46.45970672 -46.445145 0.003640430606 0.0008323398895 0.001776038288 0.000241778013
@ -181,11 +181,11 @@
171 4 -46.41884421 -46.413045 0.001449803236 0.0009011718881 0.001248322074 7.333380516e-05
172 4 -46.44596985 -46.436994 0.002243961387 0.0008480487041 0.001331939188 0.0001689650386
173 4 -46.45736434 -46.443604 0.003440085706 0.0007046835731 0.001177046303 0.000122309487
174 4 -46.4531541 -46.439718 0.003359024693 6.718665553e-07 0 1.784212673e-07
174 4 -46.4531541 -46.439718 0.003359024693 6.718665563e-07 0 1.784212677e-07
175 4 -46.44922127 -46.435527 0.003423566396 0.0008698447035 0.0009338393866 5.635428662e-05
176 4 -46.44518705 -46.434787 0.002600012526 0.0008890985417 0.00117329195 6.906839261e-05
177 4 -46.44789017 -46.434929 0.00324029173 0.001006522874 0.001349491756 8.807224523e-05
178 4 -46.43673847 -46.426499 0.002559868692 0.0009134543991 0.001248937949 9.133606536e-05
178 4 -46.43673847 -46.426499 0.002559868692 0.0009134543992 0.001248937949 9.133606536e-05
179 4 -46.44932495 -46.437025 0.003074986544 0.0006805240432 0.000938418883 7.446008431e-05
180 4 -46.43885209 -46.428937 0.002478772296 0.0009031344997 0.001286352984 0.0001081690229
181 4 -46.45413306 -46.442516 0.002904263993 0.000506604563 0.00094855469 0.0001414866709
@ -196,7 +196,7 @@
186 4 -46.44949137 -46.439033 0.002614591408 0.0006795560995 0.000821568013 5.214373405e-05
187 4 -46.44856954 -46.436967 0.002900635979 0.000860448627 0.001482323514 0.0001802503616
188 4 -46.43759968 -46.427245 0.00258867094 0.0008795521813 0.001293885621 0.0001012099865
189 4 -46.45133388 -46.438046 0.003321969731 0.0009940752633 0.001627288542 0.0001741528671
189 4 -46.45133388 -46.438046 0.003321969731 0.0009940752633 0.001627288542 0.000174152867
190 4 -46.42813695 -46.420083 0.002013486722 0.001161998446 0.002395244873 0.0003650969018
191 4 -46.46060362 -46.445247 0.003839154837 0.0006909751141 0.001219330964 0.0001271217748
192 4 -46.45903895 -46.446044 0.003248736964 0.0006847065621 0.001305329077 0.0001398957152
@ -232,15 +232,15 @@
222 4 -46.45494987 -46.440329 0.003655216631 0.0005034620022 0.0009534044263 0.0001064495091
223 4 -46.45000759 -46.43773 0.003069396495 0.0006831478015 0.000926180328 7.390298375e-05
224 4 -46.42538863 -46.416525 0.002215907169 0.0005605993692 0.0007573664899 5.946405938e-05
225 4 -46.45386072 -46.440293 0.003391930454 0.0006980795454 0.0007725386722 1.864508071e-05
225 4 -46.45386072 -46.440293 0.003391930454 0.0006980795454 0.0007725386722 1.86450807e-05
226 4 -46.4527969 -46.43839 0.003601726069 0.0005103417187 0.0005612022808 1.656002337e-05
227 4 -46.45374294 -46.438916 0.00370673382 0.0006956794369 0.001650878554 0.0002154167998
# GSF_110.xyz
config # atoms energy DFT energy energy error force DFT force force error
228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.04745635589
229 24 -279.902595 -279.784296 0.004929123883 0.9479314831 0.9057668891 0.02403120774
228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.0474563559
229 24 -279.902595 -279.784296 0.004929123882 0.9479314831 0.9057668891 0.02403120774
230 24 -279.9942014 -279.901657 0.003856015841 0.2795933118 0.001565946359 0.01120665859
231 24 -279.6335344 -279.584238 0.002054016532 1.573004204 1.035572248 0.05514377891
231 24 -279.6335344 -279.584238 0.002054016531 1.573004204 1.035572248 0.05514377891
232 24 -279.9025974 -279.784283 0.004929767703 0.947921084 0.9056396189 0.02406018404
233 24 -279.1817177 -279.302158 0.005018345952 2.388096516 1.771965137 0.06275542538
234 24 -279.5900705 -279.55564 0.001434605813 1.950503627 1.405626506 0.05370441115
@ -264,11 +264,11 @@
250 30 -345.1428414 -345.175835 0.001099787279 2.717783384 1.057395322 0.1393371019
251 30 -346.8213325 -346.361714 0.01532061701 1.6320981 1.220284939 0.1010819808
252 30 -346.3061373 -345.795524 0.01702044399 2.435031121 2.112860875 0.1171529224
253 30 -344.8834516 -345.164602 0.009371679669 3.314987489 1.765832199 0.1576958872
253 30 -344.8834516 -345.164602 0.009371679668 3.314987489 1.765832199 0.1576958872
254 30 -346.9668291 -346.593523 0.01244353764 1.327935537 0.01148867129 0.08670065177
255 30 -346.7938009 -346.396186 0.01325383111 1.743989434 0.9954683928 0.09783463277
256 30 -345.0939055 -345.319406 0.007516682785 3.756566851 1.772040852 0.1806000978
257 30 -345.6468551 -345.594794 0.00173536844 3.432645857 1.516014157 0.1670589876
256 30 -345.0939055 -345.319406 0.007516682784 3.756566851 1.772040852 0.1806000978
257 30 -345.6468551 -345.594794 0.001735368441 3.432645857 1.516014157 0.1670589876
258 30 -346.2843474 -345.98566 0.00995624537 2.709563559 1.406252265 0.1356658489
259 30 -345.7058793 -345.383994 0.01072951129 2.464665654 0.963574308 0.13389942
260 30 -346.9664564 -346.582564 0.01279641284 1.32870642 0.0126740587 0.08670344939
@ -276,12 +276,12 @@
262 30 -346.966836 -346.593523 0.01244376534 1.327919807 0.01148834 0.08669988209
263 30 -345.5935851 -345.281949 0.01038786965 2.922665543 1.873142686 0.1300383724
264 30 -346.157169 -345.928661 0.007616932828 3.42803556 2.100874472 0.1330089569
265 30 -344.6836135 -345.111657 0.01426811685 4.87813643 3.358068319 0.1517605655
265 30 -344.6836135 -345.111657 0.01426811685 4.87813643 3.358068319 0.1517605656
266 30 -346.8140968 -346.367123 0.01489912587 1.700448289 1.335797131 0.1014030448
267 30 -346.9664062 -346.582565 0.0127947081 1.328695393 0.01254743735 0.08670444025
268 30 -344.5284456 -344.91356 0.012837147 4.30679737 3.441834403 0.1293440404
269 30 -346.3471173 -345.836703 0.01701381162 2.177883948 1.608769148 0.1178087924
270 30 -344.9135302 -344.984307 0.002359225817 3.517317775 2.542628782 0.122092966
270 30 -344.9135302 -344.984307 0.002359225816 3.517317775 2.542628782 0.122092966
271 30 -346.7846048 -346.393931 0.01302245877 1.941770224 1.211680725 0.09898842713
# Liquid.xyz
config # atoms energy DFT energy energy error force DFT force force error
@ -290,98 +290,98 @@
274 100 -1123.744375 -1121.31506 0.0242931528 23.69463257 20.81076453 0.4843518851
# Surface.xyz
config # atoms energy DFT energy energy error force DFT force force error
275 24 -279.9941674 -279.911828 0.003430809358 0.2809230273 0.002753093533 0.01155715982
275 24 -279.9941674 -279.911828 0.003430809358 0.2809230274 0.002753093533 0.01155715982
276 48 -551.0953781 -555.359452 0.08883487284 6.541312712 0.003020630398 0.1949601982
277 40 -458.209131 -459.216162 0.02517577443 5.605061426 5.0461364 0.1098503638
278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.08174930001
278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.0817493
279 24 -279.8970746 -279.635146 0.01091369091 1.238573481 1.288799837 0.008644383713
280 30 -346.9668295 -346.592525 0.01247681774 1.32793475 0.008446203407 0.08664452133
281 30 -345.8871537 -345.744506 0.004754921864 3.992236552 3.124961367 0.08594721633
# Volume_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
282 8 -66.46788051 -66.990732 0.06535643627 9.752469663e-15 0 1.665479097e-15
283 8 -72.67646146 -72.957807 0.03516819273 2.586146435e-14 0 4.592824963e-15
284 8 -94.20621366 -94.145745 0.00755858243 1.888003685e-14 0 2.536262854e-15
285 8 -94.43981933 -94.554682 0.01435783313 5.386472433e-15 0 7.930900378e-16
286 8 -79.39814886 -79.438363 0.005026767697 2.732255702e-14 0 4.777139332e-15
287 8 -69.38946962 -69.627817 0.02979342197 4.097415198e-15 0 6.093939011e-16
288 8 -83.05531805 -82.604907 0.05630138147 5.707505975e-15 0 9.444123724e-16
289 8 14.36690687 14.89048 0.0654466408 4.4225873e-14 0 6.966360359e-15
290 8 -94.13472519 -94.367599 0.02910922586 1.366361161e-14 0 1.887762444e-15
291 8 -89.38757156 -89.248227 0.01741807051 7.77370779e-15 0 1.130389185e-15
292 8 -87.49741165 -87.211997 0.03567683079 6.822093797e-15 0 9.11308066e-16
293 8 -93.42285179 -93.66897 0.03076477666 2.411445427e-15 0 4.058488494e-16
294 8 -8.05187323 -7.989166 0.007838403786 7.012640574e-14 0 1.102472786e-14
295 8 -85.3779751 -84.982834 0.04939263793 2.716993442e-15 0 4.647613313e-16
296 8 -92.37490481 -92.536373 0.0201835236 1.315958485e-14 0 1.882608652e-15
297 8 -26.56925158 -26.77612 0.02585855302 5.079538464e-14 0 8.697279448e-15
298 8 -77.90929192 -77.544107 0.04564811452 4.172342826e-15 0 7.131159089e-16
299 8 -80.55632181 -80.114217 0.05526310126 7.985686614e-15 0 1.195874996e-15
300 8 -41.83202596 -42.143041 0.03887688062 4.657987766e-14 0 8.540891409e-15
301 8 -91.02235339 -91.040671 0.002289700674 5.29233855e-15 0 8.086702604e-16
302 8 -84.76781055 -84.499231 0.03357244376 3.520461367e-14 0 6.70250169e-15
303 8 -60.71236154 -61.825173 0.1391014324 7.011275997e-15 0 1.104512893e-15
304 8 -91.5794594 -91.156873 0.05282330009 3.722647197e-15 0 6.096739866e-16
305 8 -54.28408457 -54.658744 0.04683242815 1.027218023e-13 0 1.699815447e-14
306 8 -72.29317827 -72.277255 0.00199040924 2.147214247e-15 0 3.631173776e-16
307 8 -75.14428628 -74.923334 0.02761903549 4.875315485e-15 0 8.058016421e-16
308 8 -64.41647714 -64.798066 0.04769860741 8.515566542e-15 0 1.300175245e-15
309 8 -93.29905733 -93.048342 0.03133941583 1.392455458e-14 0 1.75636545e-15
310 8 -63.56375833 -64.38702 0.1029077093 3.169925692e-15 0 4.425351867e-16
311 8 -88.81067445 -88.352871 0.05722543104 1.824573667e-14 0 3.223116218e-15
282 8 -66.46788051 -66.990732 0.06535643627 8.928342366e-15 0 1.501728429e-15
283 8 -72.67646146 -72.957807 0.03516819273 3.04869178e-14 0 5.1001593e-15
284 8 -94.20621366 -94.145745 0.00755858243 1.880283026e-14 0 2.444387059e-15
285 8 -94.43981933 -94.554682 0.01435783313 5.684495802e-15 0 8.992080697e-16
286 8 -79.39814886 -79.438363 0.005026767696 1.186991025e-14 0 1.998979685e-15
287 8 -69.38946962 -69.627817 0.02979342197 5.582708452e-15 0 9.058870552e-16
288 8 -83.05531805 -82.604907 0.05630138147 5.067400154e-15 0 8.060681752e-16
289 8 14.36690687 14.89048 0.0654466408 7.096605716e-14 0 9.778491674e-15
290 8 -94.13472519 -94.367599 0.02910922586 1.767991013e-14 0 2.1395518e-15
291 8 -89.38757156 -89.248227 0.01741807051 8.884610804e-15 0 1.30769238e-15
292 8 -87.49741165 -87.211997 0.03567683079 8.006170389e-15 0 1.152290069e-15
293 8 -93.42285179 -93.66897 0.03076477666 2.280172604e-15 0 3.891032311e-16
294 8 -8.05187323 -7.989166 0.007838403785 7.482512497e-14 0 1.195728177e-14
295 8 -85.3779751 -84.982834 0.04939263793 3.220622406e-15 0 4.863008144e-16
296 8 -92.37490481 -92.536373 0.0201835236 1.673164165e-14 0 2.290124109e-15
297 8 -26.56925158 -26.77612 0.02585855302 4.751528484e-14 0 7.423756449e-15
298 8 -77.90929192 -77.544107 0.04564811452 4.617032687e-15 0 7.294873617e-16
299 8 -80.55632181 -80.114217 0.05526310126 8.324980615e-15 0 1.201946528e-15
300 8 -41.83202596 -42.143041 0.03887688062 3.384606082e-14 0 5.356279237e-15
301 8 -91.02235339 -91.040671 0.002289700675 3.337550263e-15 0 5.490399801e-16
302 8 -84.76781055 -84.499231 0.03357244376 3.246108052e-14 0 5.927694678e-15
303 8 -60.71236154 -61.825173 0.1391014324 7.918599116e-15 0 1.30776466e-15
304 8 -91.5794594 -91.156873 0.05282330009 3.642169681e-15 0 5.988997276e-16
305 8 -54.28408457 -54.658744 0.04683242815 8.878350559e-14 0 1.511496461e-14
306 8 -72.29317827 -72.277255 0.00199040924 2.467731222e-15 0 3.339523392e-16
307 8 -75.14428628 -74.923334 0.02761903549 3.575872549e-15 0 5.510457542e-16
308 8 -64.41647714 -64.798066 0.04769860741 1.525236831e-14 0 2.48556962e-15
309 8 -93.29905733 -93.048342 0.03133941583 1.463792794e-14 0 2.408158856e-15
310 8 -63.56375833 -64.38702 0.1029077093 2.897725758e-15 0 5.108399236e-16
311 8 -88.81067445 -88.352871 0.05722543104 1.077500255e-14 0 1.707889472e-15
# Volume_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
312 2 -16.38936242 -16.763625 0.1871312901 8.438105833e-16 0 3.261280135e-16
313 2 16.19675433 16.314145 0.05869533665 6.012211515e-14 0 2.140301825e-14
314 2 -21.24238574 -21.209071 0.01665736942 3.105315998e-15 0 1.031580172e-15
315 2 -15.80560502 -15.780524 0.01254051028 3.075772419e-14 0 1.04682611e-14
316 2 -19.05526774 -19.002205 0.02653137193 5.049484454e-15 0 1.840167643e-15
317 2 -22.67434567 -22.620568 0.02688883674 8.42211374e-16 0 2.844946501e-16
318 2 4.04311049 4.096885 0.02688725502 1.697721462e-14 0 5.111651843e-15
319 2 56.2105911 56.26276 0.02608445186 2.167345189e-13 0 8.162180947e-14
320 2 -22.55797904 -22.585113 0.01356697915 1.62710774e-15 0 5.666763355e-16
321 2 -21.75972417 -21.795501 0.0178884163 1.403784713e-15 0 3.978299172e-16
322 2 33.30678917 33.110078 0.09835558332 4.389819223e-14 0 1.229051583e-14
323 2 -20.82125169 -20.885998 0.0323731563 1.078546098e-15 0 2.960594732e-16
324 2 -23.55239721 -23.601336 0.02446939304 1.098352585e-15 0 3.53350523e-16
325 2 -23.17147126 -23.207313 0.01792086946 1.690886327e-15 0 6.164070796e-16
326 2 -19.78146338 -19.898089 0.05831281177 3.071791199e-15 0 1.188863822e-15
327 2 -23.45038238 -23.405474 0.02245418985 1.35097431e-15 0 4.949744318e-16
328 2 -4.653232293 -4.781324 0.06404585371 8.217105136e-15 0 2.951342874e-15
329 2 -18.67517238 -18.864936 0.09488180756 5.14040454e-16 0 1.896631e-16
330 2 -17.53439276 -17.813086 0.1393466189 6.912475817e-16 0 2.521131452e-16
331 2 -11.04889659 -11.197201 0.07415220345 1.082601284e-14 0 4.046820749e-15
332 2 -23.68489671 -23.696705 0.00590414498 1.843452652e-15 0 5.315481851e-16
312 2 -16.38936242 -16.763625 0.1871312901 5.164700352e-16 0 1.827242061e-16
313 2 16.19675433 16.314145 0.05869533666 6.530646709e-14 0 1.921032777e-14
314 2 -21.24238574 -21.209071 0.01665736942 1.908874745e-15 0 7.170229344e-16
315 2 -15.80560502 -15.780524 0.01254051029 3.122816732e-14 0 1.231252513e-14
316 2 -19.05526774 -19.002205 0.02653137194 7.555287577e-15 0 2.037557095e-15
317 2 -22.67434567 -22.620568 0.02688883674 1.349360652e-15 0 4.857225733e-16
318 2 4.04311049 4.096885 0.02688725502 1.772872048e-14 0 6.601201067e-15
319 2 56.2105911 56.26276 0.02608445186 1.377801077e-13 0 4.795418557e-14
320 2 -22.55797904 -22.585113 0.01356697915 3.380715703e-15 0 1.276756478e-15
321 2 -21.75972417 -21.795501 0.0178884163 1.168374574e-15 0 4.533410684e-16
322 2 33.30678917 33.110078 0.09835558332 3.387360342e-14 0 9.173217741e-15
323 2 -20.82125169 -20.885998 0.0323731563 9.918492908e-16 0 3.654484123e-16
324 2 -23.55239721 -23.601336 0.02446939304 2.356479148e-15 0 7.090682208e-16
325 2 -23.17147126 -23.207313 0.01792086946 1.448170847e-15 0 4.901445524e-16
326 2 -19.78146338 -19.898089 0.05831281177 7.349099448e-15 0 2.984880861e-15
327 2 -23.45038238 -23.405474 0.02245418985 2.124472575e-15 0 7.6356745e-16
328 2 -4.653232293 -4.781324 0.06404585371 1.121589994e-14 0 3.980033895e-15
329 2 -18.67517238 -18.864936 0.09488180756 4.972820174e-16 0 1.896631e-16
330 2 -17.53439276 -17.813086 0.1393466189 8.350923499e-16 0 3.215020842e-16
331 2 -11.04889659 -11.197201 0.07415220345 1.822150476e-14 0 6.092637968e-15
332 2 -23.68489671 -23.696705 0.00590414498 1.240124986e-15 0 4.153217122e-16
# Volume_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
333 4 -19.13390887 -19.075994 0.01447871809 1.517335469e-14 0 3.900232098e-15
334 4 -35.26038882 -34.873619 0.0966924543 3.754176171e-16 0 8.829019691e-17
335 4 -43.93272346 -43.950003 0.004319884817 1.957527644e-15 0 4.836987292e-16
336 4 -41.03733831 -40.991909 0.01135732773 2.229474894e-15 0 5.093220406e-16
337 4 -43.4228254 -43.453929 0.00777589967 2.787997321e-14 0 8.011425939e-15
338 4 -42.67289278 -42.686077 0.003296054 9.84568285e-16 0 2.229119667e-16
339 4 -33.58842759 -33.224653 0.09094364633 5.773580884e-16 0 1.303933813e-16
340 4 -27.01189372 -26.862709 0.03729618105 5.151726288e-15 0 1.109453787e-15
341 4 -25.59030438 -25.519883 0.01760534598 2.863765244e-16 0 7.531591092e-17
342 4 3.441093749 3.463071 0.005494312716 2.696629063e-14 0 6.828072631e-15
343 4 -31.9073245 -31.59595 0.07784362479 8.890859753e-16 0 1.682681772e-16
344 4 -45.06068744 -45.100466 0.009944641012 1.71159984e-15 0 3.996665291e-16
345 4 -46.03981427 -46.052258 0.0031109323 1.705627547e-15 0 4.273202162e-16
346 4 -30.24326213 -30.001189 0.06051828302 8.403226845e-16 0 2.104797818e-16
347 4 -22.957351 -22.8504 0.02673775024 6.125121657e-16 0 1.416690839e-16
348 4 -9.130654755 -9.164691 0.008509061334 1.894766019e-14 0 4.742914684e-15
349 4 -24.21746226 -24.150343 0.01677981454 1.777054657e-16 0 4.452456922e-17
350 4 -46.44761241 -46.426795 0.005204351765 2.043289244e-15 0 5.31981866e-16
351 4 -28.62111495 -28.451145 0.04249248833 8.802221276e-15 0 2.537755885e-15
352 4 40.31615798 40.341566 0.006352005141 2.120221165e-14 0 5.59689556e-15
353 4 19.51151427 19.617912 0.02659943252 6.461385682e-14 0 1.647388493e-14
354 4 -27.06356399 -26.954384 0.02729499736 3.089999778e-16 0 7.849623729e-17
355 4 -46.3678929 -46.323696 0.01104922394 2.195905041e-15 0 5.105869431e-16
356 4 -45.87221055 -45.828947 0.01081588677 1.843344298e-15 0 4.174901166e-16
357 4 -38.47076405 -38.16029 0.0776185126 2.683812325e-15 0 6.998163623e-16
358 4 -33.06813795 -32.919741 0.03709923634 1.577584492e-14 0 4.412991963e-15
359 4 -41.34431995 -41.272675 0.01791123821 2.234618078e-15 0 5.98499928e-16
360 4 -39.95757678 -39.753322 0.05106369446 1.172665551e-15 0 2.900618248e-16
361 4 -37.66252943 -37.547435 0.02877360828 6.430065721e-15 0 1.652468671e-15
362 4 -36.89659259 -36.52595 0.09266064636 3.213653781e-15 0 8.769027171e-16
363 4 -45.03250721 -45.016087 0.004105053074 1.112789617e-15 0 2.434395278e-16
333 4 -19.13390887 -19.075994 0.01447871809 1.022152812e-14 0 2.293587909e-15
334 4 -35.26038882 -34.873619 0.0966924543 1.299038035e-15 0 3.09937261e-16
335 4 -43.93272346 -43.950003 0.004319884816 1.839067075e-15 0 3.483902981e-16
336 4 -41.03733831 -40.991909 0.01135732773 4.481141716e-15 0 9.930207698e-16
337 4 -43.4228254 -43.453929 0.007775899668 3.563251054e-14 0 1.025252039e-14
338 4 -42.67289278 -42.686077 0.003296053998 3.08362874e-15 0 8.245357522e-16
339 4 -33.58842759 -33.224653 0.09094364633 7.806891681e-16 0 2.054201716e-16
340 4 -27.01189372 -26.862709 0.03729618105 6.429823751e-15 0 1.469359846e-15
341 4 -25.59030438 -25.519883 0.01760534598 1.262126674e-15 0 3.031429274e-16
342 4 3.441093749 3.463071 0.005494312714 2.222300041e-14 0 5.686075706e-15
343 4 -31.9073245 -31.59595 0.07784362479 8.772505365e-16 0 2.178523565e-16
344 4 -45.06068744 -45.100466 0.009944641012 2.844345405e-15 0 6.141228113e-16
345 4 -46.03981427 -46.052258 0.0031109323 3.085311895e-15 0 7.534482297e-16
346 4 -30.24326213 -30.001189 0.06051828302 1.033301257e-15 0 2.648344507e-16
347 4 -22.957351 -22.8504 0.02673775024 1.649470508e-15 0 4.625206468e-16
348 4 -9.130654755 -9.164691 0.008509061334 1.441769296e-14 0 2.967949237e-15
349 4 -24.21746226 -24.150343 0.01677981454 9.080179666e-16 0 2.344767898e-16
350 4 -46.44761241 -46.426795 0.005204351765 1.356833237e-15 0 3.249715312e-16
351 4 -28.62111495 -28.451145 0.04249248833 8.73448718e-15 0 2.511662753e-15
352 4 40.31615798 40.341566 0.006352005142 4.072809775e-14 0 8.11641299e-15
353 4 19.51151427 19.617912 0.02659943252 2.395447746e-14 0 5.536534686e-15
354 4 -27.06356399 -26.954384 0.02729499736 7.989451601e-16 0 1.662443331e-16
355 4 -46.3678929 -46.323696 0.01104922394 3.225354336e-15 0 8.604228441e-16
356 4 -45.87221055 -45.828947 0.01081588677 3.654195723e-15 0 9.691321819e-16
357 4 -38.47076405 -38.16029 0.0776185126 1.743572283e-15 0 4.628820475e-16
358 4 -33.06813795 -32.919741 0.03709923634 1.476523661e-14 0 4.182418301e-15
359 4 -41.34431995 -41.272675 0.01791123821 3.354385367e-15 0 9.014870014e-16
360 4 -39.95757678 -39.753322 0.05106369446 1.803308855e-15 0 4.257287097e-16
361 4 -37.66252943 -37.547435 0.02877360828 4.901403086e-15 0 1.0480621e-15
362 4 -36.89659259 -36.52595 0.09266064636 2.659569984e-15 0 6.744460314e-16
363 4 -45.03250721 -45.016087 0.004105053075 1.580168365e-15 0 3.385601984e-16

4
examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.1 → examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1
View File

@ -1,5 +1,4 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
LAMMPS (22 Dec 2022)
using 1 OpenMP thread(s) per MPI task
# Demonstrate fitpod for POD potential
@ -46,6 +45,7 @@ energy/force calculation for test data set: 0
fitting weight for energy: 100
fitting weight for force: 1
fitting weight for stress: 0
fitting regularization parameter: 1e-10
**************** End of Data File ****************
**************** Begin of Training Data Set ****************
---------------------------------------------------------------

4
examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.4 → examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4
View File

@ -1,5 +1,4 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
LAMMPS (22 Dec 2022)
using 1 OpenMP thread(s) per MPI task
# Demonstrate fitpod for POD potential
@ -46,6 +45,7 @@ energy/force calculation for test data set: 0
fitting weight for energy: 100
fitting weight for force: 1
fitting weight for stress: 0
fitting regularization parameter: 1e-10
**************** End of Data File ****************
**************** Begin of Training Data Set ****************
---------------------------------------------------------------

19
examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.1 → examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1
View File

@ -1,5 +1,4 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
LAMMPS (22 Dec 2022)
using 1 OpenMP thread(s) per MPI task
# Demonstrate POD Ta potential
@ -110,20 +109,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
80 154.02711 -11.822791 0 -11.803037 -4892.7805
90 130.17821 -11.819732 0 -11.803036 -3108.1226
100 109.36842 -11.817063 0 -11.803036 -1510.9592
Loop time of 2.21355 on 1 procs for 100 steps with 128 atoms
Loop time of 1.51641 on 1 procs for 100 steps with 128 atoms
Performance: 1.952 ns/day, 12.298 hours/ns, 45.176 timesteps/s, 5.783 katom-step/s
Performance: 2.849 ns/day, 8.425 hours/ns, 65.945 timesteps/s, 8.441 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 | 2.2126 | 2.2126 | 2.2126 | 0.0 | 99.96
Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 99.96
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00039011 | 0.00039011 | 0.00039011 | 0.0 | 0.02
Output | 0.00018205 | 0.00018205 | 0.00018205 | 0.0 | 0.01
Modify | 0.00014707 | 0.00014707 | 0.00014707 | 0.0 | 0.01
Other | | 0.0002439 | | | 0.01
Comm | 0.00023616 | 0.00023616 | 0.00023616 | 0.0 | 0.02
Output | 0.00010779 | 0.00010779 | 0.00010779 | 0.0 | 0.01
Modify | 9.7284e-05 | 9.7284e-05 | 9.7284e-05 | 0.0 | 0.01
Other | | 0.0001254 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -140,4 +139,4 @@ Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:02
Total wall time: 0:00:01

19
examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.4 → examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4
View File

@ -1,5 +1,4 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
LAMMPS (22 Dec 2022)
using 1 OpenMP thread(s) per MPI task
# Demonstrate POD Ta potential
@ -110,20 +109,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
80 154.02711 -11.822791 0 -11.803037 -4892.7805
90 130.17821 -11.819732 0 -11.803036 -3108.1226
100 109.36842 -11.817063 0 -11.803036 -1510.9592
Loop time of 0.638221 on 4 procs for 100 steps with 128 atoms
Loop time of 0.437423 on 4 procs for 100 steps with 128 atoms
Performance: 6.769 ns/day, 3.546 hours/ns, 156.686 timesteps/s, 20.056 katom-step/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 9.876 ns/day, 2.430 hours/ns, 228.612 timesteps/s, 29.262 katom-step/s
98.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.59009 | 0.60345 | 0.61657 | 1.3 | 94.55
Pair | 0.41133 | 0.41882 | 0.42464 | 0.7 | 95.75
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.020708 | 0.033858 | 0.047324 | 5.5 | 5.31
Output | 0.00021209 | 0.00022669 | 0.00026379 | 0.0 | 0.04
Modify | 0.00012321 | 0.00012709 | 0.00013646 | 0.0 | 0.02
Other | | 0.00056 | | | 0.09
Comm | 0.011279 | 0.017302 | 0.024975 | 3.7 | 3.96
Output | 0.00012956 | 0.00029493 | 0.00077991 | 0.0 | 0.07
Modify | 4.2093e-05 | 4.7838e-05 | 5.3039e-05 | 0.0 | 0.01
Other | | 0.0009598 | | | 0.22
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

298
examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod
View File

@ -1,183 +1,183 @@
POD_coefficients: 182
-4.35181
3.57833
-2.25499
-4.84612
2.06319
-4.35182
3.57837
2.25497
4.84612
-2.06319
-1.17070
0.23842
9.17159
36.02380
16.65293
-141.18389
37.17631
0.46029
-9.76145
-0.03678
-0.23842
9.17160
36.02366
16.65304
-141.18403
37.17722
0.46028
-9.76148
-0.03681
15.64520
2.29801
2.29791
0.02143
2.69734
-0.35337
2.69735
-0.35336
0.51108
-2.36290
0.18617
-0.13079
1.02665
1.02666
0.21514
0.08076
0.08075
-0.28347
-0.45059
-0.24762
-1.13671
-0.30577
0.60504
-0.31285
0.10638
0.06958
0.21962
0.10426
0.80241
11.41434
10.26118
0.03871
0.31285
-0.10639
-0.06957
0.21961
-0.10426
0.80318
-11.41460
-10.26102
-0.03887
-18.86071
4.47376
-1.76865
0.92507
-0.42650
-0.35847
0.56613
0.79353
5.65244
-8.75326
6.22216
4.34659
10.19995
-6.53345
7.16628
-2.19246
-5.90780
-3.52168
7.97278
-0.21108
-0.01016
-0.01023
-0.03088
-0.10222
-4.47372
-1.76858
-0.92503
0.42654
0.35849
0.56611
-0.79354
5.65136
8.75283
-6.22283
-4.34623
10.20031
6.53360
7.16688
2.19236
5.90789
3.52173
7.97264
0.21104
-0.01015
0.01023
0.03088
0.10222
0.05366
0.08037
-3.17607
3.45670
0.79279
2.38325
-0.69796
1.44779
-0.08037
-3.17612
-3.45669
-0.79282
-2.38323
-0.69797
-1.44780
-0.03351
0.05645
-0.01901
0.01923
-0.05645
0.01901
-0.01923
0.05401
0.02095
1.45657
-1.58808
-1.41187
-2.18121
3.04892
-1.09293
3.03780
-1.07247
-0.50261
-0.81151
0.35996
-0.64601
-0.02095
1.45651
1.58812
1.41188
2.18122
3.04893
1.09294
3.03781
1.07249
0.50262
0.81150
0.35997
0.64602
-0.04245
-0.00112
0.02894
-0.04382
0.00113
-0.02894
0.04382
-0.06556
-0.00052
4.67527
-0.11816
-1.52428
0.17075
0.00052
4.67541
0.11812
1.52428
-0.17075
0.20231
-0.36857
0.61745
-0.20190
0.00816
-0.16194
0.36857
0.61744
0.20190
-0.00816
0.16194
-0.12948
0.02136
-2.19267
-0.62508
-0.20029
0.27620
-0.02136
-2.19271
0.62510
0.20030
-0.27621
-0.58116
0.21791
-1.82301
0.32164
0.64550
0.11580
-0.21792
-1.82295
-0.32166
-0.64550
-0.11580
-0.02438
0.08056
0.19537
-0.04119
-0.00323
-0.06530
-0.08057
0.19538
0.04119
0.00323
0.06530
-0.02547
0.01404
0.22333
0.48190
0.10715
0.25684
-0.01404
0.22336
-0.48191
-0.10715
-0.25685
-0.65069
0.31428
-0.06946
-0.11924
-0.05467
-0.12105
-0.31428
-0.06947
0.11924
0.05467
0.12105
-0.03980
0.00295
-2.14415
-0.82347
-0.23084
0.24926
-0.36679
0.16710
1.20411
0.47757
0.11104
-0.09587
-0.00295
-2.14413
0.82345
0.23083
-0.24925
-0.36678
-0.16709
1.20410
-0.47756
-0.11104
0.09587
0.03722
-0.00309
0.00309
-0.29879
0.06463
0.10236
0.02276
-0.06463
-0.10236
-0.02276
-0.06012
0.02985
12.06878
3.39996
-0.85590
0.77481
-0.02985
12.06876
-3.39995
0.85590
-0.77481
-1.13392
0.40511
-0.08006
0.07161
0.05978
0.02407
-0.40511
-0.08005
-0.07162
-0.05978
-0.02407
-0.06031
0.02307
-10.24102
-2.49354
1.14053
-0.70454
0.99990
-0.33863
2.43470
1.16557
0.23708
-0.03482
-0.02307
-10.24105
2.49356
-1.14052
0.70453
0.99988
0.33862
2.43469
-1.16557
-0.23708
0.03482
-0.05280
0.02735
-0.02735

726
examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod
View File

@ -1,387 +1,387 @@
# Displaced_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
1 64 -754.2481469 -754.220443 0.0004328736542 8.011514932 8.398670477 0.06376626471
2 64 -753.8045627 -753.865255 0.0009483170919 9.036675474 9.134430545 0.07283331622
3 64 -754.1013213 -754.0221 0.001237833587 8.637024563 9.017261102 0.06364803016
4 64 -754.2847415 -754.279613 8.013259279e-05 8.107730847 8.381725092 0.0651017527
5 64 -753.8382044 -753.777209 0.0009530524751 9.104259346 9.478314477 0.07200166218
6 64 -754.0793448 -754.048643 0.0004797149516 8.152199121 8.465317938 0.06707944664
7 64 -754.3310528 -754.317603 0.0002101527451 7.944092757 8.127690491 0.05987173847
8 64 -754.0070856 -753.969161 0.0005925723559 9.179444115 9.425464952 0.06695321977
9 64 -754.1450603 -754.141988 4.800421744e-05 8.574171053 8.821346913 0.06628509806
1 64 -754.2481469 -754.220443 0.0004328739544 8.011514562 8.398670477 0.06376624845
2 64 -753.8045629 -753.865255 0.0009483144042 9.036674821 9.134430545 0.07283326238
3 64 -754.1013214 -754.0221 0.001237834258 8.637024088 9.017261102 0.06364800593
4 64 -754.2847414 -754.279613 8.013173542e-05 8.107730622 8.381725092 0.06510174353
5 64 -753.8382044 -753.777209 0.0009530527364 9.104258904 9.478314477 0.07200164536
6 64 -754.0793448 -754.048643 0.0004797149286 8.152198894 8.465317938 0.06707941365
7 64 -754.3310528 -754.317603 0.0002101531052 7.9440922 8.127690491 0.05987172107
8 64 -754.0070856 -753.969161 0.0005925720361 9.179443805 9.425464952 0.06695320222
9 64 -754.1450602 -754.141988 4.800358611e-05 8.574170786 8.821346913 0.06628506232
# Displaced_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
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
10 54 -630.8081935 -631.019667 0.003916175555 15.97497534 16.625876 0.1021118679
11 54 -631.4580134 -631.719595 0.004844103559 15.24068949 15.58666626 0.1043856792
12 54 -631.1667566 -631.386255 0.004064785931 15.46091788 15.92378883 0.1062824093
13 54 -632.3004944 -632.575826 0.005098733346 14.4261974 14.55977162 0.0983914465
14 54 -630.089475 -630.450212 0.006680315456 16.78432947 16.96340726 0.1085102316
15 54 -631.3402507 -631.669379 0.006094968558 15.8289421 16.05757315 0.1000888617
16 54 -632.0447348 -632.431277 0.007158189539 14.73098416 14.69810718 0.09621569386
17 54 -630.7186536 -630.960068 0.004470636457 15.62236511 15.99073148 0.1063789621
18 54 -623.3884977 -623.378198 0.0001907343232 23.9739298 24.67640432 0.1519105596
# Displaced_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
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
19 48 -556.0112403 -555.899463 0.002328692864 5.300795546 6.084617063 0.07215982294
20 48 -555.9884377 -555.922478 0.001374159425 5.509767245 6.297071211 0.08438730171
21 48 -555.8765558 -555.800269 0.001589309295 5.420812146 6.021098636 0.07404418561
22 48 -556.2511475 -556.196151 0.001145760427 4.541854917 5.127955094 0.06609455537
23 48 -555.6590668 -555.488929 0.003544536845 6.087063152 7.050223459 0.09107542897
24 48 -556.1020655 -556.027926 0.001544573067 5.048523277 5.611881174 0.06751584111
25 48 -556.0607474 -555.968399 0.001923924855 5.209756732 5.979217189 0.08024047849
26 48 -556.0598015 -556.047132 0.0002639485133 4.995519804 5.544452585 0.07745361595
27 48 -555.8256424 -555.747848 0.00162071731 5.762702675 6.47892568 0.08480576837
# Elastic_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
28 2 -23.69025375 -23.689367 0.0004433760298 0.0006229109944 0.0006222748589 9.850145246e-07
29 2 -23.690768 -23.689888 0.000440000226 0.000618183093 0.0006166052222 1.005028422e-06
30 2 -23.69082186 -23.689996 0.0004129297806 0.0008798074771 0.0008810425642 1.74843114e-06
31 2 -23.69166748 -23.690957 0.0003552393384 1.000599337e-06 0 4.011213572e-07
32 2 -23.69137648 -23.690521 0.0004277400529 0.0005992883433 0.0005982273815 7.219128625e-07
33 2 -23.69120607 -23.69038 0.0004130356748 0.0005947953498 0.0005925723585 9.949545518e-07
34 2 -23.6900782 -23.689202 0.0004381010976 0.000626333442 0.0006279363025 1.11150918e-06
35 2 -23.69121642 -23.690482 0.0003672088756 0.0008635087452 0.0008640138888 1.400552377e-06
36 2 -23.69074792 -23.689902 0.0004229607524 0.0006176587851 0.0006152154094 9.894653378e-07
37 2 -23.6914111 -23.690563 0.0004240511901 0.00060523674 0.0006038725031 4.148446495e-07
38 2 -23.69095105 -23.690207 0.0003720260028 0.001071999141 0.00107369735 7.195432847e-07
39 2 -23.69007856 -23.689285 0.0003967815187 0.0008875288751 0.000890013483 1.187800698e-06
40 2 -23.69061639 -23.689768 0.0004241948328 0.001078744596 0.001080249045 1.098539288e-06
41 2 -23.69064479 -23.68968 0.0004823961198 0.0008702112502 0.0008680034562 8.482029159e-07
42 2 -23.6910243 -23.690074 0.0004751500988 0.00136892629 0.001373818765 2.351923075e-06
43 2 -23.68910107 -23.688108 0.0004965356565 0.0006334703054 0.0006336134468 5.99047899e-07
44 2 -23.69003986 -23.689241 0.0003994297476 0.0008886652258 0.0008880101351 1.319383612e-06
45 2 -23.69042994 -23.68952 0.0004549687915 0.0008868886746 0.0008860011287 4.687853177e-07
46 2 -23.68738487 -23.686278 0.0005534349406 0.0006426679338 0.0006406777661 9.71847259e-07
47 2 -23.69095089 -23.690097 0.000426944902 0.0008409063968 0.0008410160522 1.331156612e-06
48 2 -23.6915816 -23.690811 0.0003853023262 0.0008464479016 0.0008500070588 1.611941107e-06
49 2 -23.69114597 -23.690266 0.0004399833623 0.001039354426 0.001044322747 3.354790597e-06
50 2 -23.69142231 -23.690597 0.0004126527557 0.001045528808 0.001050833003 2.164976718e-06
51 2 -23.69157045 -23.690673 0.0004487231875 0.000604541849 0.0006038907186 7.137781043e-07
52 2 -23.69135377 -23.690551 0.0004013839772 0.0008554940241 0.0008590064028 1.199877126e-06
53 2 -23.6914855 -23.690693 0.0003962483174 0.0008561039044 0.0008590110593 1.062367199e-06
54 2 -23.69110782 -23.69021 0.0004489099543 0.0008699574153 0.0008730051546 1.100986285e-06
55 2 -23.68987142 -23.688943 0.0004642118095 0.0008789739049 0.0008800306813 8.920178193e-07
56 2 -23.69108099 -23.690136 0.0004724929669 0.000597100569 0.000593996633 9.80915639e-07
57 2 -23.6884849 -23.687444 0.0005204507995 0.0009046496679 0.000903059245 1.159810957e-06
58 2 -23.69061659 -23.689801 0.0004077972116 0.0008734820883 0.0008740011442 2.826546206e-07
59 2 -23.69129673 -23.690408 0.0004443660476 8.294236971e-07 0 3.094976021e-07
60 2 -23.69128183 -23.690362 0.0004599146498 0.0006083805154 0.0006067503605 7.610258412e-07
61 2 -23.68992957 -23.688881 0.0005242861565 0.0008210298141 0.0008250054545 1.716902102e-06
62 2 -23.6913441 -23.690515 0.0004145511761 0.001475621115 0.001475779794 2.846782756e-06
63 2 -23.69141171 -23.690551 0.0004303554398 0.0005957864934 0.0005996599036 1.205169041e-06
64 2 -23.69029628 -23.689487 0.0004046409478 0.0006212224483 0.0006194384554 9.873569794e-07
65 2 -23.69072139 -23.68986 0.0004306953753 0.0008858826742 0.0008860124153 5.860307089e-07
66 2 -23.69018379 -23.689288 0.0004478958682 0.001400962673 0.001396479144 1.244220213e-06
67 2 -23.69129611 -23.690457 0.0004195533333 0.0005914018694 0.0005939831647 1.147206273e-06
68 2 -23.6908455 -23.689792 0.0005267514192 0.0008274901181 0.0008340587509 2.92351135e-06
69 2 -23.69101454 -23.690006 0.000504270969 0.0005874525941 0.0005897694465 1.183929198e-06
70 2 -23.69137638 -23.690571 0.0004026908865 0.000593505398 0.0005939781141 8.885138938e-07
71 2 -23.69114123 -23.690213 0.0004641149057 0.001085936923 0.001084315452 6.622719884e-07
72 2 -23.69146017 -23.690617 0.0004215861743 0.0005980164348 0.0006024682564 1.268431385e-06
73 2 -23.69063494 -23.689761 0.000436969988 0.0008787869884 0.0008790688255 2.274049903e-06
74 2 -23.69116059 -23.69027 0.0004452945331 6.913231892e-07 0 2.06028124e-07
75 2 -23.69134793 -23.690599 0.0003744660856 0.0006108389518 0.0006137752031 6.965603905e-07
76 2 -23.69149586 -23.69061 0.0004429280005 9.198411365e-07 0 3.754400665e-07
77 2 -23.69139951 -23.690603 0.000398256099 0.0008543318552 0.0008590331775 1.578689348e-06
78 2 -23.68884519 -23.687908 0.0004685950581 0.0009053954566 0.0009010105438 1.65775018e-06
79 2 -23.6914255 -23.690688 0.0003687521098 0.0008461958108 0.0008470064935 1.24650271e-06
80 2 -23.69088798 -23.689988 0.0004499890418 0.0006191456007 0.0006194465272 7.975009516e-07
81 2 -23.69054504 -23.689613 0.000466018941 0.0008740606753 0.0008740732235 7.595178952e-07
82 2 -23.69150291 -23.690678 0.0004124549265 0.000610815433 0.0006123757017 8.072128622e-07
83 2 -23.69107508 -23.69017 0.0004525408662 0.0008712162343 0.0008750051428 1.392028307e-06
84 2 -23.68888775 -23.687892 0.0004978736601 0.001115255007 0.001112070142 1.300142654e-06
85 2 -23.69100617 -23.690132 0.0004370859053 0.0008623538074 0.000868018433 1.989858339e-06
86 2 -23.6915696 -23.690843 0.0003633021835 0.0006034842936 0.0006081134763 1.367591325e-06
87 2 -23.6914135 -23.690598 0.0004077489269 0.001205622222 0.001217674833 4.139631643e-06
88 2 -23.69152569 -23.690656 0.0004348445802 0.00059822098 0.0006024765556 1.339932217e-06
89 2 -23.69122964 -23.690254 0.0004878211992 0.001039614315 0.001043496047 2.818924297e-06
90 2 -23.69160573 -23.690694 0.0004558637161 0.0006005236901 0.0006010740387 4.468420123e-07
91 2 -23.69097667 -23.690097 0.0004398330703 0.0008742194238 0.0008730234819 9.401050256e-07
92 2 -23.68931979 -23.688402 0.0004588927364 0.0006323490707 0.000632180354 2.788475676e-07
93 2 -23.68957637 -23.688669 0.0004536826549 0.00109306805 0.001092474256 1.597364093e-06
94 2 -23.69136079 -23.690538 0.0004113947461 0.0008559690445 0.0008610145179 1.717539372e-06
95 2 -23.69064046 -23.689722 0.0004592303219 0.0006203234131 0.0006251287867 1.466461168e-06
96 2 -23.69148676 -23.690581 0.0004528821164 7.127209296e-07 0 2.255862749e-07
97 2 -23.68967251 -23.688755 0.0004587573049 0.0006269090495 0.0006251143895 8.455647387e-07
98 2 -23.69038245 -23.689312 0.0005352239912 0.000826073741 0.0008290597083 1.434612139e-06
99 2 -23.6885155 -23.687388 0.0005637521677 0.001127067737 0.001120237475 2.789972117e-06
100 2 -23.69147138 -23.690664 0.0004036885172 0.0006101342417 0.0006109402589 2.333615197e-07
101 2 -23.69059185 -23.68941 0.0005909249423 0.0005851627123 0.0005883553348 1.578374866e-06
102 2 -23.69082355 -23.690035 0.0003942736357 0.0008795917739 0.0008810062429 8.322936553e-07
103 2 -23.69101815 -23.690015 0.0005015752118 0.0008420115266 0.0008450195264 1.339974338e-06
104 2 -23.6915919 -23.690752 0.0004199489474 0.0005974769534 0.0005996415596 9.70832204e-07
105 2 -23.69060481 -23.689825 0.0003899071047 0.0008774615458 0.0008800215906 1.681763497e-06
106 2 -23.69149833 -23.690562 0.0004681669348 0.0008527073264 0.0008560011682 1.112325585e-06
107 2 -23.69145561 -23.690622 0.0004168042562 0.0008363622912 0.0008390017878 8.931080404e-07
108 2 -23.68965306 -23.688764 0.0004445309599 0.0008936261428 0.0008910185183 1.309260409e-06
109 2 -23.69077552 -23.690011 0.0003822599475 0.000620379228 0.0006194287691 3.13320397e-07
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
28 2 -23.69025375 -23.689367 0.0004433751768 0.0006229111456 0.0006222748589 9.850534294e-07
29 2 -23.690768 -23.689888 0.0004399996606 0.0006181832344 0.0006166052222 1.005063831e-06
30 2 -23.69082186 -23.689996 0.0004129292199 0.0008798076914 0.0008810425642 1.748431771e-06
31 2 -23.69166748 -23.690957 0.0003552395228 1.000599546e-06 0 4.011214433e-07
32 2 -23.69137648 -23.690521 0.0004277406839 0.0005992884516 0.0005982273815 7.219402767e-07
33 2 -23.69120607 -23.69038 0.000413036746 0.000594795449 0.0005925723585 9.949794864e-07
34 2 -23.6900782 -23.689202 0.000438099978 0.0006263336007 0.0006279363025 1.111474332e-06
35 2 -23.69121642 -23.690482 0.0003672088475 0.00086350893 0.0008640138888 1.400551425e-06
36 2 -23.69074792 -23.689902 0.0004229601404 0.0006176589245 0.0006152154094 9.894995842e-07
37 2 -23.6914111 -23.690563 0.0004240514006 0.0006052368582 0.0006038725031 4.148713688e-07
38 2 -23.69095105 -23.690207 0.0003720253444 0.001071999394 0.00107369735 7.195087511e-07
39 2 -23.69007856 -23.689285 0.0003967806815 0.0008875291033 0.000890013483 1.187797446e-06
40 2 -23.69061639 -23.689768 0.0004241940528 0.00107874486 0.001080249045 1.09850755e-06
41 2 -23.69064479 -23.68968 0.0004823957182 0.0008702114429 0.0008680034562 8.482668094e-07
42 2 -23.6910243 -23.690074 0.0004751495365 0.001368926593 0.001373818765 2.351835771e-06
43 2 -23.68910107 -23.688108 0.0004965341502 0.0006334704764 0.0006336134468 5.990110163e-07
44 2 -23.69003986 -23.689241 0.0003994287496 0.0008886654529 0.0008880101351 1.319380731e-06
45 2 -23.69042994 -23.68952 0.0004549677771 0.0008868888968 0.0008860011287 4.688590432e-07
46 2 -23.68738487 -23.686278 0.0005534329248 0.0006426681164 0.0006406777661 9.718938063e-07
47 2 -23.69095089 -23.690097 0.0004269463837 0.0008409065407 0.0008410160522 1.331153983e-06
48 2 -23.69158161 -23.690811 0.0003853032969 0.0008464480591 0.0008500070588 1.611890257e-06
49 2 -23.69114597 -23.690266 0.0004399838162 0.001039354626 0.001044322747 3.354760892e-06
50 2 -23.6914223 -23.690597 0.0004126524984 0.001045529019 0.001050833003 2.164890519e-06
51 2 -23.69157045 -23.690673 0.000448723371 0.0006045419676 0.0006038907186 7.138092253e-07
52 2 -23.69135377 -23.690551 0.0004013838132 0.0008554941993 0.0008590064028 1.199818147e-06
53 2 -23.6914855 -23.690693 0.0003962481391 0.0008561040807 0.0008590110593 1.062310127e-06
54 2 -23.69110782 -23.69021 0.0004489100066 0.0008699576152 0.0008730051546 1.100920756e-06
55 2 -23.68987142 -23.688943 0.0004642105928 0.0008789741194 0.0008800306813 8.92018913e-07
56 2 -23.69108099 -23.690136 0.0004724937378 0.0005971006713 0.000593996633 9.809423198e-07
57 2 -23.6884849 -23.687444 0.0005204491042 0.000904649919 0.000903059245 1.159812589e-06
58 2 -23.69061659 -23.689801 0.0004077963743 0.0008734822906 0.0008740011442 2.825876968e-07
59 2 -23.69129673 -23.690408 0.0004443659273 8.294238722e-07 0 3.094976672e-07
60 2 -23.69128183 -23.690362 0.0004599146039 0.0006083806397 0.0006067503605 7.610598464e-07
61 2 -23.68992958 -23.688881 0.0005242884644 0.000821029922 0.0008250054545 1.71686782e-06
62 2 -23.6913441 -23.690515 0.0004145518648 0.001475621399 0.001475779794 2.84677577e-06
63 2 -23.69141171 -23.690551 0.0004303564504 0.0005957866015 0.0005996599036 1.20514709e-06
64 2 -23.69029628 -23.689487 0.0004046403158 0.0006212225944 0.0006194384554 9.873937532e-07
65 2 -23.69072139 -23.68986 0.0004306945962 0.0008858828979 0.0008860124153 5.860284088e-07
66 2 -23.69018379 -23.689288 0.0004478949008 0.001400963016 0.001396479144 1.244329984e-06
67 2 -23.69129611 -23.690457 0.0004195546182 0.0005914019669 0.0005939831647 1.147186262e-06
68 2 -23.69084551 -23.689792 0.0005267528672 0.0008274902414 0.0008340587509 2.923475453e-06
69 2 -23.69101454 -23.690006 0.0005042723904 0.0005874526839 0.0005897694465 1.183912924e-06
70 2 -23.69137638 -23.690571 0.000402691994 0.0005935054979 0.0005939781141 8.884918862e-07
71 2 -23.69114123 -23.690213 0.0004641143201 0.001085937193 0.001084315452 6.623820068e-07
72 2 -23.69146017 -23.690617 0.0004215869658 0.0005980165481 0.0006024682564 1.268404944e-06
73 2 -23.69063494 -23.689761 0.0004369696294 0.0008787872001 0.0008790688255 2.274049375e-06
74 2 -23.69116059 -23.69027 0.0004452958397 6.913233052e-07 0 2.060281613e-07
75 2 -23.69134793 -23.690599 0.0003744660576 0.0006108390866 0.0006137752031 6.96527736e-07
76 2 -23.69149586 -23.69061 0.0004429283645 9.198413091e-07 0 3.754401369e-07
77 2 -23.69139951 -23.690603 0.0003982565418 0.0008543320292 0.0008590331775 1.578633627e-06
78 2 -23.68884519 -23.687908 0.0004685934904 0.0009053957054 0.0009010105438 1.657834627e-06
79 2 -23.69142551 -23.690688 0.0003687527847 0.0008461959647 0.0008470064935 1.246502358e-06
80 2 -23.69088798 -23.689988 0.0004499883039 0.0006191457459 0.0006194465272 7.974697206e-07
81 2 -23.69054504 -23.689613 0.0004660181693 0.0008740608763 0.0008740732235 7.595219281e-07
82 2 -23.69150291 -23.690678 0.0004124547512 0.000610815565 0.0006123757017 8.071847352e-07
83 2 -23.69107508 -23.69017 0.0004525405781 0.0008712164372 0.0008750051428 1.391960695e-06
84 2 -23.68888774 -23.687892 0.0004978720826 0.001115255323 0.001112070142 1.300271383e-06
85 2 -23.69100617 -23.690132 0.0004370853773 0.0008623539978 0.000868018433 1.989797184e-06
86 2 -23.69156961 -23.690843 0.0003633026522 0.0006034844173 0.0006081134763 1.367563513e-06
87 2 -23.6914135 -23.690598 0.0004077495027 0.001205622469 0.001217674833 4.139579599e-06
88 2 -23.69152569 -23.690656 0.0004348453461 0.0005982210923 0.0006024765556 1.339909066e-06
89 2 -23.69122964 -23.690254 0.00048782182 0.001039614512 0.001043496047 2.818899799e-06
90 2 -23.69160573 -23.690694 0.0004558641588 0.0006005238032 0.0006010740387 4.468144277e-07
91 2 -23.69097667 -23.690097 0.0004398327929 0.0008742196236 0.0008730234819 9.401054078e-07
92 2 -23.68931978 -23.688402 0.000458891277 0.0006323492378 0.000632180354 2.788895255e-07
93 2 -23.68957636 -23.688669 0.0004536814608 0.001093068336 0.001092474256 1.597403354e-06
94 2 -23.69136079 -23.690538 0.0004113951269 0.0008559692215 0.0008610145179 1.717480332e-06
95 2 -23.69064046 -23.689722 0.0004592296819 0.0006203235661 0.0006251287867 1.466428815e-06
96 2 -23.69148677 -23.690581 0.0004528827615 7.127210559e-07 0 2.255863159e-07
97 2 -23.68967251 -23.688755 0.0004587561741 0.0006269092047 0.0006251143895 8.456044924e-07
98 2 -23.69038245 -23.689312 0.0005352258985 0.0008260738577 0.0008290597083 1.434578094e-06
99 2 -23.6885155 -23.687388 0.000563750435 0.001127068066 0.001120237475 2.790106364e-06
100 2 -23.69147138 -23.690664 0.0004036883861 0.0006101343713 0.0006109402589 2.333308226e-07
101 2 -23.69059185 -23.68941 0.0005909264985 0.0005851627979 0.0005883553348 1.578359791e-06
102 2 -23.69082355 -23.690035 0.0003942730081 0.0008795919888 0.0008810062429 8.322915827e-07
103 2 -23.69101815 -23.690015 0.0005015766298 0.0008420116739 0.0008450195264 1.339928081e-06
104 2 -23.6915919 -23.690752 0.0004199497676 0.0005974770628 0.0005996415596 9.70808844e-07
105 2 -23.69060481 -23.689825 0.0003899065755 0.0008774617579 0.0008800215906 1.681761199e-06
106 2 -23.69149834 -23.690562 0.0004681676 0.0008527074936 0.0008560011682 1.11226924e-06
107 2 -23.69145561 -23.690622 0.0004168050595 0.0008363624298 0.0008390017878 8.930611273e-07
108 2 -23.68965306 -23.688764 0.0004445297309 0.0008936263738 0.0008910185183 1.309339573e-06
109 2 -23.69077552 -23.690011 0.0003822592712 0.0006203793746 0.0006194287691 3.133550229e-07
110 2 -23.68867102 -23.687696 0.0004875100015 0.001086068328 0.001087589996 1.327020171e-06
111 2 -23.69172933 -23.691019 0.0003551646935 0.000852013148 0.0008540035129 9.847230007e-07
112 2 -23.68991099 -23.689025 0.000442996005 6.46227386e-07 0 2.557212911e-07
113 2 -23.69080506 -23.689952 0.0004265318142 7.012777671e-07 0 2.758977769e-07
114 2 -23.69152793 -23.69061 0.0004589654148 0.0008542966264 0.0008580011655 1.338482046e-06
115 2 -23.69153556 -23.690595 0.0004702783823 0.000867974804 0.0008680069124 6.687384672e-07
116 2 -23.69117399 -23.690231 0.000471493636 0.0005924023762 0.0005925892338 1.259776007e-07
117 2 -23.69139497 -23.690469 0.0004629856458 0.0008486906688 0.0008500294113 6.344879116e-07
118 2 -23.69122801 -23.690482 0.0003730070077 0.0008734801582 0.0008740102974 2.172190141e-07
119 2 -23.69055118 -23.689613 0.0004690919274 0.0008237358825 0.0008320192305 2.927942421e-06
120 2 -23.68847553 -23.687426 0.0005247657372 0.001093739709 0.00109577735 8.307823424e-07
121 2 -23.69041353 -23.689562 0.000425762889 0.0006210724415 0.0006265237426 1.574752432e-06
122 2 -23.69137916 -23.6904 0.0004895814578 3.712921801e-07 0 1.509058252e-07
123 2 -23.69152029 -23.690561 0.0004796427403 0.0005964911748 0.0005982273815 1.201511775e-06
124 2 -23.69012377 -23.689107 0.0005083837539 0.0008124995989 0.0008180073349 1.97846325e-06
125 2 -23.69112303 -23.690145 0.000489014125 0.0008742245309 0.0008740766557 1.981010569e-06
126 2 -23.6913827 -23.690482 0.00045035056 0.0005944563316 0.0005939983165 2.227151791e-07
127 2 -23.69071568 -23.689864 0.0004258388591 0.0008855411376 0.0008860124153 7.974985004e-07
# Elastic_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
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
128 4 -46.43709855 -46.437936 0.0002093617328 0.0008950059332 0.001265949446 0.0001464529791
129 4 -46.4407039 -46.438504 0.0005499744469 0.0009975948265 0.001492549497 0.0001384062515
130 4 -46.43497365 -46.436378 0.0003510867184 0.0005521282525 0.000810592376 9.989141969e-05
131 4 -46.44077415 -46.441551 0.0001942123898 0.001132197907 0.001283675193 6.296966657e-05
132 4 -46.41517164 -46.416957 0.0004463408133 0.000917990147 0.001186145859 8.226324971e-05
133 4 -46.43849879 -46.440495 0.0004990529713 0.001000780113 0.001212440514 6.935590465e-05
134 4 -46.43777706 -46.437972 4.873595839e-05 0.001389269665 0.002358226452 0.0002414827518
135 4 -46.44772061 -46.44586 0.0004651524929 0.00136379307 0.002033949852 0.0001874009366
136 4 -46.43566097 -46.435744 2.075858871e-05 0.0009531675039 0.001690849491 0.0002499304712
137 4 -46.4397151 -46.438209 0.0003765248409 0.0008871611703 0.001160049999 6.827992039e-05
138 4 -46.42609455 -46.42629 4.886349894e-05 0.0005556350766 0.0005297018029 1.21651498e-05
139 4 -46.44149051 -46.443301 0.0004526223375 0.001132510738 0.001818421568 0.0001734412988
140 4 -46.43896893 -46.439002 8.267473937e-06 0.001179879164 0.001416973535 6.937478941e-05
141 4 -46.43123555 -46.432438 0.0003006112875 0.001147766739 0.001010469198 6.008540236e-05
142 4 -46.41017485 -46.412654 0.0006197883649 0.001371501311 0.001801959766 0.0001610014112
143 4 -46.44246774 -46.443231 0.0001908144167 0.0008879088126 0.001691590967 0.0001867981938
144 4 -46.43057135 -46.431513 0.0002354128564 0.001455115574 0.001680544852 7.970584502e-05
145 4 -46.43314849 -46.435608 0.0006148766383 0.000895665005 0.0009593039143 1.661569891e-05
146 4 -46.43895751 -46.437689 0.0003171270659 0.001001644887 0.001217708504 8.864745791e-05
147 4 -46.4271122 -46.428447 0.0003336990143 0.001053852574 0.002060081552 0.0002791878204
148 4 -46.43182739 -46.432255 0.000106902789 0.0007125255966 0.0006274201144 7.371627608e-05
149 4 -46.44177161 -46.442315 0.0001358463057 0.001140463867 0.002424436842 0.0003371037421
150 4 -46.43717254 -46.436613 0.000139884251 0.0005515470124 0.0005321240457 4.25980675e-05
151 4 -46.43004027 -46.430825 0.0001961823592 0.001008902912 0.001399987143 0.0001075255834
152 4 -46.43208405 -46.43312 0.0002589881882 0.0005518528033 0.0007272771136 5.274203147e-05
153 4 -46.43371444 -46.434347 0.000158140244 0.0008969169177 0.001284451634 0.000116451331
154 4 -46.42879982 -46.430573 0.0004432948912 0.0009069765322 0.001315746176 0.0001014266222
155 4 -46.44729799 -46.445665 0.0004082485341 0.001210137892 0.00180789159 0.0001638465464
156 4 -46.43544342 -46.435898 0.0001136447769 0.0008978231434 0.001869300939 0.0002335504461
157 4 -46.44021163 -46.442107 0.0004738424917 0.0007064270827 0.0006020930161 3.471655618e-05
158 4 -46.43498956 -46.434432 0.0001393896227 0.0009533481605 0.001092982159 7.242855265e-05
159 4 -46.43803608 -46.436308 0.0004320210529 0.001263659168 0.001839150891 0.0001727461868
160 4 -46.42268734 -46.423938 0.0003126642441 0.001014412719 0.001463463016 0.0001717552709
161 4 -46.42662921 -46.428115 0.0003714482928 0.0007136207063 0.0008584497656 6.405723837e-05
162 4 -46.42531434 -46.4269 0.0003964160099 0.001206355349 0.001845719914 0.0002046485876
163 4 -46.42224822 -46.421142 0.00027655517 0.001156356408 0.001309150106 4.994079618e-05
164 4 -46.4302643 -46.432233 0.0004921743842 0.0007882966199 0.0007253109678 2.466489974e-05
165 4 -46.43017473 -46.429408 0.0001916835518 0.000899021915 0.001068327665 6.208651635e-05
166 4 -46.44541887 -46.445145 6.846642975e-05 0.001028604344 0.001776038288 0.0001975509563
167 4 -46.43410132 -46.435868 0.0004416698523 0.00126629641 0.002376074704 0.0003279007933
168 4 -46.43919494 -46.439663 0.0001170158831 0.0005441672792 0.001119403413 0.0001039537827
169 4 -46.42584101 -46.428287 0.0006114968909 0.001286554794 0.001277000392 3.606396056e-05
170 4 -46.42254993 -46.424584 0.000508517271 0.0007166928246 0.0008032957114 3.058246984e-05
171 4 -46.41053526 -46.413045 0.0006274344802 0.001077488731 0.001248322074 4.395073797e-05
172 4 -46.43440112 -46.436994 0.0006482191497 0.0009567631962 0.001331939188 0.0001491134491
173 4 -46.44377744 -46.443604 4.335911262e-05 0.0009956173287 0.001177046303 8.761456142e-05
174 4 -46.44028269 -46.439718 0.0001411716593 9.067044161e-07 0 2.475504855e-07
175 4 -46.43723548 -46.435527 0.0004271206705 0.001133620344 0.0009338393866 8.014312499e-05
176 4 -46.43396161 -46.434787 0.0002063465503 0.001150111339 0.00117329195 4.934565354e-05
177 4 -46.43612253 -46.434929 0.0002983823621 0.001267526966 0.001349491756 5.093502218e-05
178 4 -46.42638491 -46.426499 2.852244117e-05 0.001164859691 0.001248937949 4.347949244e-05
179 4 -46.43717201 -46.437025 3.675245971e-05 0.0007725496777 0.000938418883 6.831038049e-05
180 4 -46.4281895 -46.428937 0.0001868757356 0.001151243959 0.001286352984 4.994282406e-05
181 4 -46.44116364 -46.442516 0.0003380892793 0.0007032387465 0.00094855469 0.0001088604201
182 4 -46.42978258 -46.428736 0.0002616440103 0.001009629916 0.001424321593 0.0001089615662
183 4 -46.43305551 -46.433359 7.587361447e-05 0.001156682853 0.001276381604 4.128766832e-05
184 4 -46.44006475 -46.438799 0.0003164382753 0.0007752996065 0.0008186940821 3.548756745e-05
185 4 -46.44169053 -46.441993 7.561864672e-05 0.0008970969052 0.001887735151 0.0002223397932
186 4 -46.43727222 -46.439033 0.0004401954936 0.0007708721088 0.000821568013 4.107007018e-05
187 4 -46.43632517 -46.436967 0.0001604574289 0.001052390296 0.001482323514 0.0001388091482
188 4 -46.42718259 -46.427245 1.560352526e-05 0.001072419721 0.001293885621 7.709435507e-05
189 4 -46.43874841 -46.438046 0.0001756024201 0.001260671216 0.001627288542 0.0001002074435
190 4 -46.41877429 -46.420083 0.0003271768634 0.00142160315 0.002395244873 0.0003233098312
191 4 -46.44621445 -46.445247 0.0002418615665 0.0009904374428 0.001219330964 5.687306262e-05
192 4 -46.44511464 -46.446044 0.0002323410927 0.0008790838348 0.001305329077 0.0001107509197
193 4 -46.43564394 -46.434472 0.0002929851777 0.000890378693 0.0008323340675 4.743679034e-05
194 4 -46.44317175 -46.44458 0.0003520619573 0.0007034014662 0.0009744208536 5.172015881e-05
195 4 -46.44087095 -46.441776 0.0002262624122 0.00113922313 0.001339231869 8.765052415e-05
196 4 -46.43719326 -46.436389 0.0002010659177 0.001277508928 0.001786741168 0.0001303767454
197 4 -46.44563996 -46.446416 0.0001940097871 0.0007007387602 0.0006588778339 5.645487424e-05
198 4 -46.44980864 -46.449806 6.606823266e-07 0.001232826529 0.002135055034 0.0002384857832
199 4 -46.42466674 -46.427189 0.0006305654832 0.001011828255 0.001050788276 2.797047454e-05
200 4 -46.42588993 -46.427857 0.000491766418 0.001010915484 0.001487666629 0.0001398462887
201 4 -46.44273693 -46.44004 0.0006742317456 0.0007050795233 0.000757202747 2.506458135e-05
202 4 -46.43659247 -46.437214 0.0001553829854 0.0008924045914 0.001505586265 0.0001475571029
203 4 -46.42189527 -46.422628 0.0001831835233 0.0009120248848 0.001601713458 0.0002207350143
204 4 -46.44387014 -46.443535 8.378431277e-05 0.001253187495 0.001590304373 0.0001006147174
205 4 -46.4386991 -46.439922 0.0003057254875 0.001138308324 0.001530493385 0.0001018467819
206 4 -46.43732669 -46.437675 8.707637653e-05 0.00144833639 0.002440246094 0.0003149341193
207 4 -46.44459348 -46.445558 0.0002411303465 0.0008716893522 0.00113392416 7.56134454e-05
208 4 -46.43888136 -46.439106 5.615896373e-05 0.001259801268 0.001830731002 0.0001709222499
209 4 -46.44452218 -46.443073 0.000362294488 0.0005355233492 0.0005766870902 1.79131844e-05
210 4 -46.44072829 -46.4397 0.0002570727366 0.0008912594074 0.001204174406 7.190949652e-05
211 4 -46.43632905 -46.436374 1.123701302e-05 0.00100454144 0.001461656594 0.0001640759619
212 4 -46.42622449 -46.426557 8.312836801e-05 0.0009090508417 0.001359624213 9.618645017e-05
213 4 -46.43334095 -46.434009 0.0001670117853 0.001064727099 0.001391131194 0.0001118380718
214 4 -46.43528491 -46.436262 0.0002442735765 0.001381671175 0.002503347159 0.0002862586192
215 4 -46.43302209 -46.434505 0.0003707286996 0.001050895795 0.001041637173 1.894959196e-05
216 4 -46.43866543 -46.438768 2.564354619e-05 0.001038218613 0.001098285027 4.514351427e-05
217 4 -46.43867092 -46.440254 0.000395771139 0.0005510961745 0.0006069892915 4.783705107e-05
218 4 -46.42481603 -46.42286 0.0004890086715 0.0005673661918 0.0007365242698 6.506184883e-05
219 4 -46.41707211 -46.418078 0.0002514715464 0.001292943265 0.002028412187 0.0002017017408
220 4 -46.44058128 -46.440513 1.706961588e-05 0.0008917162415 0.001158189967 9.459271337e-05
221 4 -46.40786735 -46.409824 0.000489161666 0.000915995593 0.001759573812 0.0002027400318
222 4 -46.44176165 -46.440329 0.0003581615225 0.0007050784001 0.0009534044263 7.330945846e-05
223 4 -46.43764613 -46.43773 2.096761683e-05 0.000774718051 0.000926180328 6.358620287e-05
224 4 -46.41646676 -46.416525 1.456068592e-05 0.0007183862165 0.0007573664899 3.367541267e-05
225 4 -46.44086814 -46.440293 0.0001437843048 0.0008909024924 0.0007725386722 2.803785114e-05
226 4 -46.44027213 -46.43839 0.0004705337314 0.000707862011 0.0005612022808 3.305821092e-05
227 4 -46.44117428 -46.438916 0.0005645706045 0.0008843758872 0.001650878554 0.0001728226219
# GSF_110.xyz
config # atoms energy DFT energy energy error force DFT force force error
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
228 24 -278.9717069 -279.068761 0.004043919984 1.716820818 1.756353161 0.02195804808
229 24 -279.8354387 -279.784296 0.002130947227 0.8360148085 0.9057668891 0.02306494198
230 24 -279.920921 -279.901657 0.0008026661363 0.2958425997 0.001565946359 0.01411644584
231 24 -279.6113309 -279.584238 0.001128870276 1.136927478 1.035572248 0.0268109436
232 24 -279.8354404 -279.784283 0.002131557004 0.8360112083 0.9056396189 0.02305363685
233 24 -279.302435 -279.302158 1.154096848e-05 1.736732738 1.771965137 0.03376130194
234 24 -279.5958843 -279.55564 0.001676844981 1.457718936 1.405626506 0.02601748107
235 24 -279.1575825 -279.246939 0.003723187357 0.7701803397 0.4813964151 0.04047323625
236 24 -279.3024375 -279.302157 1.168852836e-05 1.736736025 1.771953347 0.03376039536
237 24 -279.1575946 -279.246935 0.003722518226 0.7692677843 0.4809484798 0.04044520421
238 24 -279.9208868 -279.896025 0.001035907873 0.2963184571 0.01060549839 0.01410249844
239 24 -279.6115695 -279.584237 0.001138852664 1.13770573 1.035836121 0.02686761528
240 24 -279.064529 -279.124427 0.002495750967 1.76375665 1.809545887 0.03536482035
241 24 -279.3562359 -279.379366 0.000963755899 1.070359933 0.8982692706 0.03586365384
242 24 -279.3561337 -279.37937 0.0009681791432 1.070187041 0.898081355 0.03582334182
243 24 -279.0645273 -279.124427 0.002495818902 1.763753116 1.809523374 0.03536507377
244 24 -279.920921 -279.901657 0.0008026661364 0.295842601 0.001570374478 0.01411415473
245 24 -279.835369 -279.79264 0.001780376182 0.7694168746 0.8392614852 0.02365583077
246 24 -279.9208868 -279.896025 0.001035907873 0.2963184557 0.01060243293 0.01410273421
247 24 -279.0819585 -279.206496 0.005189061107 0.548788431 0.005326518563 0.03225764062
248 24 -279.5958869 -279.55564 0.001676956181 1.457719116 1.4056319 0.02601845486
249 24 -279.8353874 -279.79264 0.001781141415 0.7694021079 0.8392625708 0.0236575616
# GSF_112.xyz
config # atoms energy DFT energy energy error force DFT force force error
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
250 30 -345.1958147 -345.175835 0.0006659888828 1.417827685 1.057395322 0.04924259711
251 30 -346.4091654 -346.361714 0.001581712645 1.014644886 1.220284939 0.04659093523
252 30 -345.9623042 -345.795524 0.005559340233 1.678459906 2.112860875 0.06265040874
253 30 -345.1047773 -345.164602 0.001994157897 1.817583015 1.765832199 0.05258058387
254 30 -346.5687925 -346.593523 0.0008243492414 0.5266160053 0.01148867129 0.03755504848
255 30 -346.4165137 -346.396186 0.0006775885975 1.101956458 0.9954683928 0.04399110332
256 30 -345.2521553 -345.319406 0.00224168982 2.024011434 1.772040852 0.05936118376
257 30 -345.5898528 -345.594794 0.0001647082757 2.048144835 1.516014157 0.06040121307
258 30 -346.0297765 -345.98566 0.001470549283 1.767327791 1.406252265 0.05243702855
259 30 -345.5053828 -345.383994 0.004046292585 1.336428571 0.963574308 0.05104895348
260 30 -346.5686342 -346.582564 0.0004643258311 0.5264214865 0.0126740587 0.03760971825
261 30 -345.4208872 -345.452139 0.001041727499 3.011665478 2.787719406 0.06345649484
262 30 -346.5687922 -346.593523 0.000824358736 0.5266293188 0.01148834 0.03755660424
263 30 -345.4303122 -345.281949 0.004945440141 1.947208063 1.873142686 0.05337069289
264 30 -345.95932 -345.928661 0.001021967701 2.362723976 2.100874472 0.05002108374
265 30 -345.0137677 -345.111657 0.003262976998 3.19378163 3.358068319 0.06536423133
266 30 -346.4078756 -346.367123 0.001358420679 1.085591236 1.335797131 0.04639235845
267 30 -346.5685864 -346.582565 0.0004659529893 0.5264879505 0.01254743735 0.03760890253
268 30 -344.8663405 -344.91356 0.001573984549 2.930408919 3.441834403 0.06926998065
269 30 -345.9709087 -345.836703 0.004473521714 1.391835251 1.608769148 0.0557054003
270 30 -345.0229891 -344.984307 0.001289401895 2.372016819 2.542628782 0.05571749983
271 30 -346.4089445 -346.393931 0.0005004501598 1.297845976 1.211680725 0.04319349672
# Liquid.xyz
config # atoms energy DFT energy energy error force DFT force force error
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
272 100 -1105.559726 -1105.601723 0.0004199683753 30.70196346 31.39853886 0.2273901869
273 100 -1099.629534 -1099.673012 0.0004347802829 31.98646736 32.03167218 0.2226202775
274 100 -1121.43168 -1121.31506 0.001166195007 21.23863202 20.81076453 0.2037539309
# Surface.xyz
config # atoms energy DFT energy energy error force DFT force force error
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
275 24 -279.9208871 -279.911828 0.0003774634676 0.2963192975 0.002753093533 0.01433131958
276 48 -554.241479 -555.359452 0.02329110353 1.363109446 0.003020630398 0.0573825018
277 40 -459.5808398 -459.216162 0.009116945293 3.33149843 5.0461364 0.07877996461
278 40 -460.5932467 -461.144076 0.01377073163 0.8854479197 0.005582740008 0.03813349763
279 24 -279.8214986 -279.635146 0.007764693427 0.982012045 1.288799837 0.01857540863
280 30 -346.5687933 -346.592525 0.000791056775 0.5266154723 0.008446203407 0.03726637101
281 30 -346.0051971 -345.744506 0.008689702509 2.266739618 3.124961367 0.06591070739
# Volume_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
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
282 8 -67.00264003 -66.990732 0.001488503243 8.978495355e-15 0 1.554167674e-15
283 8 -72.95775645 -72.957807 6.318335608e-06 6.173563626e-14 0 9.086337007e-15
284 8 -94.15079079 -94.145745 0.0006307242955 1.257001279e-14 0 1.651353601e-15
285 8 -94.55576971 -94.554682 0.0001359640227 7.864226848e-15 0 1.351609702e-15
286 8 -79.41650989 -79.438363 0.002731638712 2.922311383e-14 0 4.6112564e-15
287 8 -69.6319055 -69.627817 0.0005110626381 3.131450246e-15 0 5.512083845e-16
288 8 -82.6140242 -82.604907 0.001139650038 1.015341342e-14 0 1.573105072e-15
289 8 14.8871533 14.89048 0.0004158371788 2.179622647e-13 0 3.718594804e-14
290 8 -94.35602701 -94.367599 0.001446498413 1.681327296e-14 0 2.430951383e-15
291 8 -89.2494361 -89.248227 0.0001511372198 1.602695388e-14 0 2.27566808e-15
292 8 -87.22359357 -87.211997 0.001449571359 5.891018761e-15 0 1.023486851e-15
293 8 -93.64917633 -93.66897 0.002474209194 1.737070481e-15 0 2.726891929e-16
294 8 -7.974970896 -7.989166 0.001774387948 5.346466786e-13 0 7.317740119e-14
295 8 -84.99735697 -84.982834 0.001815371577 1.628985705e-15 0 2.68014777e-16
296 8 -92.51696442 -92.536373 0.002426072159 3.702813287e-14 0 5.965135793e-15
297 8 -26.79883523 -26.77612 0.002839403163 2.314654929e-13 0 3.768467838e-14
298 8 -77.53738473 -77.544107 0.0008402842141 2.975839122e-15 0 5.1405639e-16
299 8 -80.11476757 -80.114217 6.882064461e-05 9.414427891e-15 0 1.325473296e-15
300 8 -42.12903262 -42.143041 0.001751047533 2.610061598e-13 0 3.565304919e-14
301 8 -91.02990946 -91.040671 0.001345192241 8.368513177e-15 0 1.310872707e-15
302 8 -84.50933121 -84.499231 0.001262526145 5.714110441e-14 0 1.066782658e-14
303 8 -61.79844789 -61.825173 0.003340638518 6.62953849e-15 0 1.015391475e-15
304 8 -91.13057644 -91.156873 0.003287069749 4.719369293e-15 0 6.76336609e-16
305 8 -54.64916677 -54.658744 0.001197153514 1.464956394e-13 0 2.113576767e-14
306 8 -72.27319255 -72.277255 0.0005078062019 8.658199332e-16 0 1.410908427e-16
307 8 -74.9147183 -74.923334 0.001076962465 4.434219242e-15 0 6.615078855e-16
308 8 -64.81833247 -64.798066 0.002533308735 3.748412002e-14 0 5.576268614e-15
309 8 -93.03489726 -93.048342 0.001680592822 1.857310674e-14 0 2.604235054e-15
310 8 -64.39098013 -64.38702 0.0004950167019 5.001001166e-15 0 5.722057666e-16
311 8 -88.36401125 -88.352871 0.001392531574 1.47982807e-14 0 2.645507511e-15
# Volume_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
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
312 2 -16.76594323 -16.763625 0.0011591154 3.058627912e-16 0 7.979727989e-17
313 2 16.31372699 16.314145 0.0002090027274 8.186542193e-13 0 2.624717573e-13
314 2 -21.21034402 -21.209071 0.000636508568 6.029606478e-15 0 1.688464572e-15
315 2 -15.7845968 -15.780524 0.002036397536 5.051396178e-14 0 1.863971217e-14
316 2 -18.99841038 -19.002205 0.001897311189 3.70201696e-14 0 1.247006253e-14
317 2 -22.6245193 -22.620568 0.001975650815 3.866866338e-15 0 1.424786215e-15
318 2 4.098164527 4.096885 0.0006397634862 6.334293648e-14 0 2.151519703e-14
319 2 56.26275599 56.26276 2.005221472e-06 2.247995559e-12 0 7.580021273e-13
320 2 -22.58944012 -22.585113 0.002163562406 1.113168148e-15 0 3.747002708e-16
321 2 -21.79724015 -21.795501 0.0008695760695 1.09344287e-15 0 3.700743415e-16
322 2 33.11015633 33.110078 3.916354612e-05 4.904232742e-13 0 1.492139745e-13
323 2 -20.88315873 -20.885998 0.001419634185 1.859416424e-15 0 7.401486831e-16
324 2 -23.59568898 -23.601336 0.002823509954 1.486164289e-15 0 4.916167932e-16
325 2 -23.20858071 -23.207313 0.0006338528204 8.900302643e-16 0 3.147520853e-16
326 2 -19.89310507 -19.898089 0.002491965758 8.784897284e-16 0 3.064678141e-16
327 2 -23.40543384 -23.405474 2.007854096e-05 9.04864091e-16 0 2.55004351e-16
328 2 -4.783890314 -4.781324 0.00128315718 1.026901322e-13 0 2.670433319e-14
329 2 -18.86311291 -18.864936 0.0009115426716 2.305551267e-16 0 7.864079758e-17
330 2 -17.81642588 -17.813086 0.001669937839 1.716587549e-16 0 6.245004514e-17
331 2 -11.19369732 -11.197201 0.001751842379 6.247077482e-14 0 2.245483891e-14
332 2 -23.6830862 -23.696705 0.006809399945 1.843658888e-15 0 7.087971703e-16
# Volume_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
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
333 4 -19.07363592 -19.075994 0.0005895202867 4.838977351e-14 0 1.162785146e-14
334 4 -34.87911157 -34.873619 0.001373142448 2.834773835e-16 0 5.955883934e-17
335 4 -43.95312208 -43.950003 0.0007797711561 2.246784353e-15 0 4.928060275e-16
336 4 -40.99484531 -40.991909 0.0007340763059 8.408019466e-15 0 2.017013582e-15
337 4 -43.44688587 -43.453929 0.001760782795 1.105978561e-14 0 2.960654589e-15
338 4 -42.69057259 -42.686077 0.001123896575 2.15077979e-15 0 5.053466326e-16
339 4 -33.22567657 -33.224653 0.0002558935333 6.71927174e-16 0 1.601728009e-16
340 4 -26.86518979 -26.862709 0.0006201969912 3.31529179e-14 0 7.652202346e-15
341 4 -25.52095377 -25.519883 0.0002676922193 3.655453829e-16 0 7.199102425e-17
342 4 3.462101367 3.463071 0.0002424081278 1.816025861e-13 0 4.023864575e-14
343 4 -31.5932268 -31.59595 0.0006807997919 3.628185658e-16 0 8.557969148e-17
344 4 -45.10086835 -45.100466 0.0001005873411 2.465692424e-15 0 5.323999453e-16
345 4 -46.05341345 -46.052258 0.0002888629271 8.511696107e-16 0 1.9963776e-16
346 4 -29.99832749 -30.001189 0.0007153784531 3.847020655e-16 0 1.014813233e-16
347 4 -22.85257327 -22.8504 0.0005433170403 7.603433695e-16 0 2.026735261e-16
348 4 -9.165925377 -9.164691 0.0003085942037 6.355991568e-14 0 1.496321874e-14
349 4 -24.14844545 -24.150343 0.0004743875843 4.762376771e-16 0 9.887923813e-17
350 4 -46.43546878 -46.426795 0.002168445654 2.389854689e-15 0 6.508104241e-16
351 4 -28.45126723 -28.451145 3.055783253e-05 7.811231556e-15 0 2.246466901e-15
352 4 40.34134283 40.341566 5.579164045e-05 4.392900751e-13 0 1.047052708e-13
353 4 19.618876 19.617912 0.0002409995917 2.653013854e-13 0 4.82657932e-14
354 4 -26.95747287 -26.954384 0.0007722170381 5.063966549e-16 0 1.225871256e-16
355 4 -46.33491981 -46.323696 0.002805953551 3.211950954e-15 0 8.731441496e-16
356 4 -45.83316791 -45.828947 0.001055227438 1.228572267e-14 0 3.512236798e-15
357 4 -38.16058675 -38.16029 7.418651586e-05 1.457184241e-15 0 3.625572065e-16
358 4 -32.91257363 -32.919741 0.001791843199 5.73065335e-14 0 1.529158744e-14
359 4 -41.2675262 -41.272675 0.001287199354 7.138843467e-15 0 2.027950471e-15
360 4 -39.74460494 -39.753322 0.002179265661 7.861049173e-16 0 1.651275908e-16
361 4 -37.55548161 -37.547435 0.002011652753 1.155947671e-14 0 2.497062164e-15
362 4 -36.53186908 -36.52595 0.001479769423 3.660718685e-16 0 9.51206706e-17
363 4 -45.01550153 -45.016087 0.0001463673621 1.766214736e-15 0 4.760370339e-16

2
examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod
View File

@ -7,7 +7,7 @@ Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108
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_110.xyz 22 528 0.001852 0.002260 0.027303 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

6
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.1 → examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1
View File

@ -1,5 +1,4 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
LAMMPS (22 Dec 2022)
using 1 OpenMP thread(s) per MPI task
# Demonstrate fitpod for POD potential
@ -46,6 +45,7 @@ energy/force calculation for test data set: 0
fitting weight for energy: 100
fitting weight for force: 1
fitting weight for stress: 0
fitting regularization parameter: 1e-10
**************** End of Data File ****************
**************** Begin of Training Data Set ****************
---------------------------------------------------------------
@ -99,7 +99,7 @@ Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108
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_110.xyz 22 528 0.001852 0.002260 0.027303 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

4
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.4 → examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4
View File

@ -1,5 +1,4 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
LAMMPS (22 Dec 2022)
using 1 OpenMP thread(s) per MPI task
# Demonstrate fitpod for POD potential
@ -46,6 +45,7 @@ energy/force calculation for test data set: 0
fitting weight for energy: 100
fitting weight for force: 1
fitting weight for stress: 0
fitting regularization parameter: 1e-10
**************** End of Data File ****************
**************** Begin of Training Data Set ****************
---------------------------------------------------------------

43
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.1 → examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1
View File

@ -1,5 +1,4 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
LAMMPS (22 Dec 2022)
using 1 OpenMP thread(s) per MPI task
# Demonstrate POD Ta potential
@ -99,31 +98,31 @@ Neighbor list info ...
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
0 300 -11.847697 0 -11.809222 13502.169
10 296.47494 -11.847245 0 -11.809222 13529.584
20 286.0918 -11.845913 0 -11.809222 13613.884
30 269.42275 -11.843776 0 -11.809222 13759.746
40 247.39423 -11.84095 0 -11.809222 13972.073
50 221.23976 -11.837596 0 -11.809222 14253.202
60 192.43252 -11.833901 0 -11.809222 14600.367
70 162.59874 -11.830075 0 -11.809221 15004.156
80 133.41531 -11.826332 0 -11.809221 15448.418
90 106.49785 -11.82288 0 -11.809221 15911.638
100 83.288219 -11.819903 0 -11.809221 16369.373
Loop time of 1.51781 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
Performance: 2.846 ns/day, 8.432 hours/ns, 65.884 timesteps/s, 8.433 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.21 | 2.21 | 2.21 | 0.0 | 99.96
Pair | 1.5172 | 1.5172 | 1.5172 | 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
Comm | 0.0002542 | 0.0002542 | 0.0002542 | 0.0 | 0.02
Output | 0.00013308 | 0.00013308 | 0.00013308 | 0.0 | 0.01
Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01
Other | | 0.0001446 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -140,4 +139,4 @@ Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:02
Total wall time: 0:00:01

41
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.4 → examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4
View File

@ -1,5 +1,4 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
LAMMPS (22 Dec 2022)
using 1 OpenMP thread(s) per MPI task
# Demonstrate POD Ta potential
@ -99,31 +98,31 @@ Neighbor list info ...
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
0 300 -11.847697 0 -11.809222 13502.169
10 296.47494 -11.847245 0 -11.809222 13529.584
20 286.0918 -11.845913 0 -11.809222 13613.884
30 269.42275 -11.843776 0 -11.809222 13759.746
40 247.39423 -11.84095 0 -11.809222 13972.073
50 221.23976 -11.837596 0 -11.809222 14253.202
60 192.43252 -11.833901 0 -11.809222 14600.367
70 162.59874 -11.830075 0 -11.809221 15004.156
80 133.41531 -11.826332 0 -11.809221 15448.418
90 106.49785 -11.82288 0 -11.809221 15911.638
100 83.288219 -11.819903 0 -11.809221 16369.373
Loop time of 0.427448 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
Performance: 10.106 ns/day, 2.375 hours/ns, 233.947 timesteps/s, 29.945 katom-step/s
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.66292 | 0.66527 | 0.66845 | 0.3 | 97.72
Pair | 0.40622 | 0.40946 | 0.419 | 0.9 | 95.79
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
Comm | 0.0071192 | 0.016995 | 0.020439 | 4.4 | 3.98
Output | 0.00012904 | 0.0002071 | 0.00043132 | 0.0 | 0.05
Modify | 3.905e-05 | 4.8089e-05 | 5.5714e-05 | 0.0 | 0.01
Other | | 0.0007341 | | | 0.17
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

8
potentials/Ta_coeff.pod
View File

@ -1,11 +1,11 @@
POD_coefficients: 32
-4.44242
4.10219
-2.36987
-3.92184
0.83796
2.36987
3.92184
-0.83796
-0.79457
0.26230
-0.26230
-21.24294
-15.38460
-38.44056

17
src/FEP/compute_fep.cpp
View File

@ -201,23 +201,18 @@ void ComputeFEP::init()
pairflag = 1;
Pair *pair = nullptr;
if (lmp->suffix_enable) {
if (lmp->suffix) {
auto pstyle = fmt::format("{}/{}", pert->pstyle, lmp->suffix);
pair = force->pair_match(pstyle, 1);
}
if ((pair == nullptr) && lmp->suffix2) {
auto pstyle = fmt::format("{}/{}", pert->pstyle, lmp->suffix2);
pair = force->pair_match(pstyle, 1);
}
if (lmp->suffix)
pair = force->pair_match(fmt::format("{}/{}", pert->pstyle, lmp->suffix), 1);
if ((pair == nullptr) && lmp->suffix2)
pair = force->pair_match(fmt::format("{}/{}", pert->pstyle, lmp->suffix2), 1);
}
if (pair == nullptr) pair = force->pair_match(pert->pstyle, 1);
if (pair == nullptr)
error->all(FLERR, "compute fep pair style {} does not exist", pert->pstyle);
if (pair == nullptr) error->all(FLERR, "Compute fep pair style {} not found", pert->pstyle);
void *ptr = pair->extract(pert->pparam, pert->pdim);
if (ptr == nullptr)
error->all(FLERR, "compute fep pair style param {} not supported", pert->pparam);
error->all(FLERR, "Compute fep pair style param {} not supported", pert->pparam);
pert->array = (double **) ptr;

9
src/ML-POD/mlpod.cpp
View File

@ -242,6 +242,15 @@ void MLPOD::podeigenvaluedecomposition(double *Phi, double *Lambda, double *bess
Phi[i + ns*m] = Phi[i + ns*m]/sqrt(area);
}
// enforce consistent signs for the eigenvectors
for (int m=0; m<ns; m++) {
if (Phi[m + ns*m] < 0.0) {
for (int i=0; i<ns; i++)
Phi[i + ns*m] = -Phi[i + ns*m];
}
}
memory->destroy(xij);
memory->destroy(S);
memory->destroy(A);

2
src/MOLECULE/angle_table.cpp
View File

@ -389,7 +389,7 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword)
char *line = reader.find_section_start(keyword);
if (!line) { error->one(FLERR, "Did not find keyword in table file"); }
if (!line) error->one(FLERR, "Did not find keyword {} in table file", keyword);
// read args on 2nd line of section
// allocate table arrays for file values

2
src/MOLECULE/bond_table.cpp
View File

@ -312,7 +312,7 @@ void BondTable::read_table(Table *tb, char *file, char *keyword)
char *line = reader.find_section_start(keyword);
if (!line) { error->one(FLERR, "Did not find keyword in table file"); }
if (!line) error->one(FLERR, "Did not find keyword {} in table file", keyword);
// read args on 2nd line of section
// allocate table arrays for file values

9
src/MOLECULE/dihedral_table.cpp
View File

@ -13,7 +13,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Andrew Jewett (jewett.aij g m ail)
Contributing author: Andrew Jewett (jewett.aij at gmail)
The cyclic tridiagonal matrix solver was borrowed from
the "tridiag.c" written by Gerard Jungman for GSL
------------------------------------------------------------------------- */
@ -375,7 +375,7 @@ static double cyc_splintD(double const *xa, double const *ya, double const *y2a,
// --------------------------------------------
// ------- Calculate the dihedral angle -------
// --------------------------------------------
static const int g_dim=3;
static constexpr int g_dim=3;
static double Phi(double const *x1, //array holding x,y,z coords atom 1
double const *x2, // : : : : 2
@ -692,10 +692,9 @@ void DihedralTable::compute(int eflag, int vflag)
}
if (evflag)
ev_tally(i1,i2,i3,i4,
nlocal,newton_bond,edihedral,
ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,
f1,f3,f4,
vb12[0],vb12[1],vb12[2],
-vb12[0],-vb12[1],-vb12[2],
vb23[0],vb23[1],vb23[2],
vb34[0],vb34[1],vb34[2]);
}

2
src/Make.sh
View File

@ -12,8 +12,6 @@ LC_ALL=C
export LC_ALL GREP_OPTIONS
# function to create one style_*.h file
# must whack *.d files that depend on style_*.h file,
# else Make will not recreate them
style () {
list=`grep -sl $1 $2*.h`

21
src/OPENMP/Install.sh
View File

@ -57,17 +57,11 @@ if (test $mode = 1) then
sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_OPENMP |' ../Makefile.package
fi
# need to delete a bunch of dependency files because they
# indirectly depend on user_cuda.h
for f in finish.d modify_cuda.d
do \
rm -f ../Obj_*/$f
done
# force rebuild of files with LMP_OPENMP switch
touch ../accelerator_omp.h
touch ../info.cpp
touch ../finish.cpp
elif (test $mode = 0) then
@ -75,16 +69,9 @@ elif (test $mode = 0) then
sed -i -e 's/[^ \t]*OPENMP[^ \t]* //' ../Makefile.package
fi
# need to delete a bunch of dependency files because they
# indirectly depend on user_cuda.h
for f in finish.d modify_cuda.d
do \
rm -f ../Obj_*/$f
done
# force rebuild of files with LMP_OPENMP switch
touch ../accelerator_omp.h
touch ../info.cpp
touch ../finish.cpp
fi

10
src/OPENMP/dihedral_table_omp.cpp
View File

@ -16,20 +16,20 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "omp_compat.h"
#include "dihedral_table_omp.h"
#include <cmath>
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "neighbor.h"
#include "force.h"
#include "math_const.h"
#include "math_extra.h"
#include "suffix.h"
#include <cmath>
#include "omp_compat.h"
using namespace LAMMPS_NS;
using namespace MathConst;
using namespace MathExtra;
@ -380,7 +380,7 @@ void DihedralTableOMP::eval(int nfrom, int nto, ThrData * const thr)
if (EVFLAG)
ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4,
vb12[0],vb12[1],vb12[2],vb23[0],vb23[1],vb23[2],vb34[0],
-vb12[0],-vb12[1],-vb12[2],vb23[0],vb23[1],vb23[2],vb34[0],
vb34[1],vb34[2],thr);
}
}

1
src/angle_write.cpp
View File

@ -66,6 +66,7 @@ void AngleWrite::command(int narg, char **arg)
int n = utils::inumeric(FLERR, arg[1], false, lmp);
std::string table_file = arg[2];
std::string keyword = arg[3];
if (n < 2) error->all(FLERR, "Must have at least 2 table values");
// make sure system is initialized before calling any functions

13
src/bond.cpp
View File

@ -349,17 +349,20 @@ void Bond::write_file(int narg, char **arg)
if (narg == 8) {
itype = utils::inumeric(FLERR, arg[6], false, lmp);
jtype = utils::inumeric(FLERR, arg[7], false, lmp);
if (itype < 1 || itype > atom->ntypes || jtype < 1 || jtype > atom->ntypes)
error->all(FLERR, "Invalid atom types in bond_write command");
if ((itype < 1) || (itype > atom->ntypes))
error->all(FLERR, "Invalid atom type {} in bond_write command", itype);
if ((jtype < 1) || (jtype > atom->ntypes))
error->all(FLERR, "Invalid atom type {} in bond_write command", jtype);
}
int btype = utils::inumeric(FLERR, arg[0], false, lmp);
int n = utils::inumeric(FLERR, arg[1], false, lmp);
double inner = utils::numeric(FLERR, arg[2], false, lmp);
double outer = utils::numeric(FLERR, arg[3], false, lmp);
if (inner <= 0.0 || inner >= outer)
error->all(FLERR, "Invalid rlo/rhi values in bond_write command");
if ((inner <= 0.0) || (inner >= outer))
error->all(FLERR, "Invalid rlo={} / rhi={} values in bond_write command.", inner, outer);
if (n < 2) error->all(FLERR, "Must have at least 2 table values");
double r0 = equilibrium_distance(btype);
// open file in append mode if exists
@ -418,7 +421,7 @@ void Bond::write_file(int narg, char **arg)
for (int i = 0; i < n; i++) {
r = inner + dr * static_cast<double>(i);
e = single(btype, r * r, itype, jtype, f);
fprintf(fp, "%d %.15g %.15g %.15g\n", i + 1, r, e, f * r);
fprintf(fp, "%8d %- 22.15g %- 22.15g %- 22.15g\n", i + 1, r, e, f * r);
}
fclose(fp);
}

1
src/dihedral_write.cpp
View File

@ -69,6 +69,7 @@ void DihedralWrite::command(int narg, char **arg)
int n = utils::inumeric(FLERR, arg[1], false, lmp);
std::string table_file = arg[2];
std::string keyword = arg[3];
if (n < 2) error->all(FLERR, "Must have at least 2 table values");
// make sure system is initialized before calling any functions

4
src/domain.cpp
View File

@ -982,7 +982,7 @@ void Domain::subbox_too_small_check(double thresh)
static constexpr double MAXIMGCOUNT = 16;
void Domain::minimum_image(double &dx, double &dy, double &dz)
void Domain::minimum_image(double &dx, double &dy, double &dz) const
{
if (triclinic == 0) {
if (xperiodic) {
@ -1058,7 +1058,7 @@ void Domain::minimum_image(double &dx, double &dy, double &dz)
this should not be used if multiple box shifts are required
------------------------------------------------------------------------- */
void Domain::minimum_image_once(double *delta)
void Domain::minimum_image_once(double *delta) const
{
if (triclinic == 0) {
if (xperiodic) {

6
src/domain.h
View File

@ -117,9 +117,9 @@ class Domain : protected Pointers {
void image_check();
void box_too_small_check();
void subbox_too_small_check(double);
void minimum_image(double &, double &, double &);
void minimum_image(double *delta) { minimum_image(delta[0], delta[1], delta[2]); }
void minimum_image_once(double *);
void minimum_image(double &, double &, double &) const;
void minimum_image(double *delta) const { minimum_image(delta[0], delta[1], delta[2]); }
void minimum_image_once(double *) const;
int closest_image(int, int);
int closest_image(const double *const, int);
void closest_image(const double *const, const double *const, double *const);

11
src/dump.cpp
View File

@ -89,6 +89,7 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
unit_count = 0;
delay_flag = 0;
write_header_flag = 1;
has_id = 1;
skipflag = 0;
skipvar = nullptr;
@ -231,16 +232,22 @@ void Dump::init()
ids = idsort = nullptr;
index = proclist = nullptr;
irregular = nullptr;
if ((has_id == 0) && (me == 0))
error->warning(FLERR,"Dump {} includes no atom IDs and is not sorted by ID. This may complicate "
"post-processing tasks or visualization", id);
}
if (sort_flag) {
if (multiproc > 1)
error->all(FLERR,
"Cannot dump sort when 'nfile' or 'fileper' keywords are set to non-default values");
"Cannot sort dump when 'nfile' or 'fileper' keywords are set to non-default values");
if (sortcol == 0 && atom->tag_enable == 0)
error->all(FLERR,"Cannot dump sort on atom IDs with no atom IDs defined");
error->all(FLERR,"Cannot sort dump on atom IDs with no atom IDs defined");
if (sortcol && sortcol > size_one)
error->all(FLERR,"Dump sort column is invalid");
if ((sortcol != 0) && (has_id == 0) && (me == 0))
error->warning(FLERR,"Dump {} includes no atom IDs and is not sorted by ID. This may complicate "
"post-processing tasks or visualization", id);
if (nprocs > 1 && irregular == nullptr)
irregular = new Irregular(lmp);

1
src/dump.h
View File

@ -90,6 +90,7 @@ class Dump : protected Pointers {
int unit_count; // # of times the unit information was written
int delay_flag; // 1 if delay output until delaystep
int write_header_flag; // 1 if write header, 0 if not
int has_id; // 1 if output contains Atom-IDs
bigint delaystep;

3
src/dump_custom.cpp
View File

@ -1245,11 +1245,14 @@ int DumpCustom::parse_fields(int narg, char **arg)
{
// customize by adding to if statement
has_id = 0;
for (int iarg = 0; iarg < narg; iarg++) {
if (strcmp(arg[iarg],"id") == 0) {
pack_choice[iarg] = &DumpCustom::pack_id;
if (sizeof(tagint) == sizeof(smallint)) vtype[iarg] = Dump::INT;
else vtype[iarg] = Dump::BIGINT;
has_id = 1;
} else if (strcmp(arg[iarg],"mol") == 0) {
if (!atom->molecule_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");

42
src/fix_adapt.cpp
View File

@ -225,29 +225,29 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
FixAdapt::~FixAdapt()
{
for (int m = 0; m < nadapt; m++) {
delete [] adapt[m].var;
delete[] adapt[m].var;
if (adapt[m].which == PAIR) {
delete [] adapt[m].pstyle;
delete [] adapt[m].pparam;
delete[] adapt[m].pstyle;
delete[] adapt[m].pparam;
memory->destroy(adapt[m].array_orig);
} else if (adapt[m].which == BOND) {
delete [] adapt[m].bstyle;
delete [] adapt[m].bparam;
delete[] adapt[m].bstyle;
delete[] adapt[m].bparam;
memory->destroy(adapt[m].vector_orig);
} else if (adapt[m].which == ANGLE) {
delete [] adapt[m].astyle;
delete [] adapt[m].aparam;
delete[] adapt[m].astyle;
delete[] adapt[m].aparam;
memory->destroy(adapt[m].vector_orig);
}
}
delete [] adapt;
delete[] adapt;
// check nfix in case all fixes have already been deleted
if (id_fix_diam && modify->nfix) modify->delete_fix(id_fix_diam);
if (id_fix_chg && modify->nfix) modify->delete_fix(id_fix_chg);
delete [] id_fix_diam;
delete [] id_fix_chg;
delete[] id_fix_diam;
delete[] id_fix_chg;
}
/* ---------------------------------------------------------------------- */
@ -357,12 +357,14 @@ void FixAdapt::init()
nsub = utils::inumeric(FLERR,cptr+1,false,lmp);
}
if (lmp->suffix_enable)
ad->pair = force->pair_match(fmt::format("{}/{}",pstyle,lmp->suffix),1,nsub);
if (lmp->suffix_enable) {
if (lmp->suffix)
ad->pair = force->pair_match(fmt::format("{}/{}",pstyle,lmp->suffix),1,nsub);
if ((ad->pair == nullptr) && lmp->suffix2)
ad->pair = force->pair_match(fmt::format("{}/{}",pstyle,lmp->suffix2),1,nsub);
}
if (ad->pair == nullptr) ad->pair = force->pair_match(pstyle,1,nsub);
if (ad->pair == nullptr)
error->all(FLERR,"Fix adapt pair style does not exist");
if (ad->pair == nullptr) error->all(FLERR,"Fix adapt pair style {} not found", pstyle);
void *ptr = ad->pair->extract(ad->pparam,ad->pdim);
if (ptr == nullptr)
@ -384,11 +386,11 @@ void FixAdapt::init()
for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
if (!pair->check_ijtype(i,j,pstyle))
error->all(FLERR,"Fix adapt type pair range is not valid for "
"pair hybrid sub-style");
error->all(FLERR,"Fix adapt type pair range is not valid "
"for pair hybrid sub-style {}", pstyle);
}
delete [] pstyle;
delete[] pstyle;
} else if (ad->which == BOND) {
ad->bond = nullptr;
@ -414,7 +416,7 @@ void FixAdapt::init()
if (utils::strmatch(force->bond_style,"^hybrid"))
error->all(FLERR,"Fix adapt does not support bond_style hybrid");
delete [] bstyle;
delete[] bstyle;
} else if (ad->which == ANGLE) {
ad->angle = nullptr;
@ -440,7 +442,7 @@ void FixAdapt::init()
if (utils::strmatch(force->angle_style,"^hybrid"))
error->all(FLERR,"Fix adapt does not support angle_style hybrid");
delete [] astyle;
delete[] astyle;
} else if (ad->which == KSPACE) {
if (force->kspace == nullptr)

8
src/output.cpp
View File

@ -545,11 +545,9 @@ void Output::calculate_next_dump(int which, int idump, bigint ntimestep)
// if delta is too small to reach next timestep, use multiple of delta
if (nextdump == ntimestep) {
double tnext = update->atime +
(ntimestep+1 - update->atimestep) * update->dt;
int multiple = static_cast<int>
((tnext - nexttime) / every_time_dump[idump]);
nexttime = nexttime + (multiple+1)*every_time_dump[idump];
double tnext = update->atime + (ntimestep + 1 - update->atimestep) * update->dt;
int multiple = static_cast<int>((tnext - nexttime) / every_time_dump[idump]);
nexttime = nexttime + (multiple + 1) * every_time_dump[idump];
nextdump = ntimestep +
static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
}

4
src/pair.cpp
View File

@ -1806,6 +1806,8 @@ void Pair::write_file(int narg, char **arg)
else if (strcmp(arg[3],"bitmap") == 0) style = BMP;
else error->all(FLERR,"Invalid style in pair_write command");
if (n < 2) error->all(FLERR, "Must have at least 2 table values");
double inner = utils::numeric(FLERR,arg[4],false,lmp);
double outer = utils::numeric(FLERR,arg[5],false,lmp);
if (inner <= 0.0 || inner >= outer)
@ -1921,7 +1923,7 @@ void Pair::write_file(int narg, char **arg)
e = single(0,1,itype,jtype,rsq,1.0,1.0,f);
f *= r;
} else e = f = 0.0;
if (comm->me == 0) fprintf(fp,"%d %.15g %.15g %.15g\n",i+1,r,e,f);
if (comm->me == 0) fprintf(fp,"%8d %- 22.15g %- 22.15g %- 22.15g\n",i+1,r,e,f);
}
// restore original vecs that were swapped in for

8
src/pair_table.cpp
View File

@ -202,7 +202,7 @@ void PairTable::allocate()
void PairTable::settings(int narg, char **arg)
{
if (narg < 2) error->all(FLERR, "Illegal pair_style command");
if (narg < 2) utils::missing_cmd_args(FLERR, "pair_style table", error);
// new settings
@ -218,7 +218,7 @@ void PairTable::settings(int narg, char **arg)
error->all(FLERR, "Unknown table style in pair_style command: {}", arg[0]);
tablength = utils::inumeric(FLERR, arg[1], false, lmp);
if (tablength < 2) error->all(FLERR, "Illegal number of pair table entries");
if (tablength < 2) error->all(FLERR, "Illegal number of pair table entries: {}", tablength);
// optional keywords
// assert the tabulation is compatible with a specific long-range solver
@ -236,7 +236,7 @@ void PairTable::settings(int narg, char **arg)
else if (strcmp(arg[iarg], "tip4p") == 0)
tip4pflag = 1;
else
error->all(FLERR, "Illegal pair_style command");
error->all(FLERR, "Unknown pair_style table keyword: {}", arg[iarg]);
iarg++;
}
@ -365,7 +365,7 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert);
char *line = reader.find_section_start(keyword);
if (!line) { error->one(FLERR, "Did not find keyword in table file"); }
if (!line) error->one(FLERR, "Did not find keyword {} in table file", keyword);
// read args on 2nd line of section
// allocate table arrays for file values

2
src/region_ellipsoid.cpp
View File

@ -414,7 +414,7 @@ void RegEllipsoid::variable_check()
bvar = input->variable->find(bstr);
if (bvar < 0) error->all(FLERR, "Variable name {} for region ellipsoid does not exist", bstr);
if (!input->variable->equalstyle(bvar))
error->all(FLERR, "Variable {} for region ellipsoid is invalid style", cstr);
error->all(FLERR, "Variable {} for region ellipsoid is invalid style", bstr);
}
if (cstyle == VARIABLE) {

77
src/rerun.cpp
View File

@ -17,17 +17,20 @@
#include "domain.h"
#include "error.h"
#include "finish.h"
#include "input.h"
#include "integrate.h"
#include "modify.h"
#include "output.h"
#include "read_dump.h"
#include "timer.h"
#include "update.h"
#include "variable.h"
#include <cstring>
using namespace LAMMPS_NS;
#define EPSDT 1.0e-6
/* ---------------------------------------------------------------------- */
Rerun::Rerun(LAMMPS *lmp) : Command(lmp) {}
@ -165,6 +168,78 @@ void Rerun::command(int narg, char **arg)
modify->init();
update->integrate->setup_minimal(1);
modify->end_of_step();
// fix up the "next_dump" settings for dumps if the sequence differs from what is read in
for (int idump = 0; idump < output->ndump; ++idump) {
// dumps triggered by timestep
if (output->mode_dump[idump] == 0) {
// rerun has advanced the timestep faster than the dump expected so we need to catch it up
if (output->next_dump[idump] < ntimestep) {
// equidistant dumps
if (output->every_dump[idump]) {
// if current step compatible with dump frequency, adjust next_dump setting for dump
if (ntimestep % output->every_dump[idump] == 0) output->next_dump[idump] = ntimestep;
} else {
// next dump is determined by variable.
// advance next timestep computation from variable until it is equal or larger
// than the current dump timestep; trigger dump only if equal.
bigint savedstep = update->ntimestep;
update->ntimestep = output->next_dump[idump];
bigint nextdump;
do {
nextdump = (bigint) input->variable->compute_equal(output->ivar_dump[idump]);
update->ntimestep = nextdump;
} while (nextdump < ntimestep);
output->next_dump[idump] = nextdump;
update->ntimestep = savedstep;
}
}
} else {
// dumps triggered by time
double tcurrent = update->atime + (ntimestep - update->atimestep) * update->dt;
// rerun time has moved beyond expected time for dump so we need to catch it up
if (output->next_time_dump[idump] < tcurrent) {
// equidistant dumps in time
if (output->every_time_dump[idump] > 0.0) {
// trigger dump if current time is within +/- half a timestep of the every interval
double every = output->every_time_dump[idump];
double rest = fabs(tcurrent/every - round(tcurrent/every)) * every/update->dt;
if (rest < 0.5) {
output->next_dump[idump] = ntimestep;
output->next_time_dump[idump] = tcurrent;
} else {
double nexttime = (floor(tcurrent/every) + 1.0) * every;
output->next_dump[idump] = update->ntimestep
+ (bigint) ((nexttime - (update->atime + (update->ntimestep - update->atimestep) *
update->dt) - EPSDT*update->dt) / update->dt) + 1;
output->next_time_dump[idump] = nexttime;
}
} else {
// next dump time is determined by variable.
// advance next time computation from variable until is is equal or larger
// than the current time/timestep
bigint savedstep = update->ntimestep;
update->ntimestep = output->next_dump[idump];
double nexttime = output->next_time_dump[idump];
bigint nextstep = output->next_dump[idump];
while (nextstep < ntimestep) {
nexttime = input->variable->compute_equal(output->ivar_dump[idump]);
nextstep = update->ntimestep
+ (bigint) ((nexttime - (update->atime + (update->ntimestep - update->atimestep) *
update->dt) - EPSDT*update->dt) / update->dt) + 1;
update->ntimestep = nextstep;
};
if (ntimestep > 0) {
output->next_time_dump[idump] = nexttime;
output->next_dump[idump] = nextstep;
}
update->ntimestep = savedstep;
}
}
}
}
output->next_dump_any = ntimestep;
if (firstflag) output->setup();
else if (output->next) output->write(ntimestep);
@ -172,7 +247,7 @@ void Rerun::command(int narg, char **arg)
firstflag = 0;
ntimestep = rd->next(ntimestep,last,nevery,nskip);
if (stopflag && ntimestep > stop)
error->all(FLERR,"Read rerun dump file timestep > specified stop");
error->all(FLERR,"Read rerun dump file timestep {} > specified stop {}", ntimestep, stop);
if (ntimestep < 0) break;
}

13
tools/tabulate/angle_harmonic_tabulate.py
View File

@ -5,8 +5,17 @@ from tabulate import AngleTabulate
################################################################################
import math
def harmonic_force(theta):
k = 50.0
thetazero = 120.0
# the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians
deg2rad = math.pi / 180.0
t = (theta - thetazero) * deg2rad
f = -2.0 * k * t * deg2rad
return f
def harmonic_energy(theta):
k = 100.0
k = 50.0
thetazero = 120.0
# the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians
deg2rad = math.pi / 180.0
@ -17,5 +26,5 @@ def harmonic_energy(theta):
################################################################################
if __name__ == "__main__":
atable = AngleTabulate(harmonic_energy, units='real')
atable = AngleTabulate(harmonic_energy, harmonic_force, units='real')
atable.run('HARM')

4
tools/tabulate/dihedral_harmonic_tabulate.py
View File

@ -5,11 +5,11 @@ from tabulate import DihedralTabulate
################################################################################
import math
def harmonic_energy(theta):
def harmonic_energy(phi):
k = 100.0
# the force constant in LAMMPS is in energy per radians^2 so convert from degrees to radians
deg2rad = math.pi / 180.0
f = k * (1 - math.cos(2.0 * deg2rad * theta))
f = k * (1 - math.cos(2.0 * deg2rad * phi))
return f
################################################################################

41
unittest/force-styles/test_angle_style.cpp
View File

@ -667,3 +667,44 @@ TEST(AngleStyle, single)
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
}
TEST(AngleStyle, extract)
{
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
for (auto prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
GTEST_SKIP();
}
auto angle = lmp->force->angle;
void *ptr = nullptr;
int dim = 0;
for (auto extract : test_config.extract) {
ptr = angle->extract(extract.first.c_str(), dim);
EXPECT_NE(ptr, nullptr);
EXPECT_EQ(dim, extract.second);
}
ptr = angle->extract("does_not_exist", dim);
EXPECT_EQ(ptr, nullptr);
for (int i = 1; i <= lmp->atom->nangletypes; ++i)
EXPECT_GE(angle->equilibrium_angle(i), 0.0);
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
}

4
unittest/force-styles/tests/angle-amoeba.yaml
View File

@ -20,9 +20,7 @@ angle_coeff: ! |
* ub 0.0 0.0
4 ub -7.6 1.5537
equilibrium: 4 1.9320794819577227 1.9687313962496038 2.1676989309769574 1.8936822384138474
extract: ! |
k 1
theta0 1
extract: ! ""
natoms: 29
init_energy: 22.644137017730763
init_stress: ! |2-

8
unittest/force-styles/tests/dihedral-table_linear.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
lammps_version: 22 Dec 2022
tags: unstable
date_generated: Fri Mar 18 22:18:02 2022
date_generated: Mon Dec 26 16:49:31 2022
epsilon: 7.5e-14
skip_tests:
prerequisites: ! |
@ -21,7 +21,7 @@ extract: ! ""
natoms: 29
init_energy: 789.1842567835844
init_stress: ! |-
-1.6165501104216639e+02 -7.4114380315441565e+01 2.3576939135760787e+02 -2.3488521541598647e+02 3.4341737187983938e+02 -1.5959461001900144e+02
-6.2033369862263093e+01 1.2713175529707168e+02 -6.5098385434808534e+01 2.6651487390923656e+01 1.3493565160088829e+02 1.6234368393105845e+02
init_forces: ! |2
1 -2.1498835469576278e+01 4.0242705861631180e+01 -9.0007821437717382e+01
2 -8.2018888113291979e+00 4.2353656629457461e+00 -4.0073270940910781e+00
@ -54,7 +54,7 @@ init_forces: ! |2
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 786.1991037355119
run_stress: ! |-
-1.5979555001643004e+02 -7.4781079673606996e+01 2.3457662969003690e+02 -2.3349637150864024e+02 3.4159374485946643e+02 -1.5956254217954015e+02
-6.1892189860947845e+01 1.2738071454706946e+02 -6.5488524686121650e+01 2.6191060168800341e+01 1.3472565850695165e+02 1.6142546007899742e+02
run_forces: ! |2
1 -2.2291107377203105e+01 4.0666970718627333e+01 -9.0497211256380396e+01
2 -7.6875363073287559e+00 3.9737486142840055e+00 -3.7620801734312614e+00

8
unittest/force-styles/tests/dihedral-table_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
lammps_version: 22 Dec 2022
date_generated: Mon Dec 26 16:49:37 2022
epsilon: 1e-13
skip_tests:
prerequisites: ! |
@ -20,7 +20,7 @@ extract: ! ""
natoms: 29
init_energy: 789.17395865366
init_stress: ! |-
-1.6167160198618581e+02 -7.4120077515581954e+01 2.3579167950176785e+02 -2.3490764576822448e+02 3.4342184840668585e+02 -1.5962456212434762e+02
-6.2042484205709712e+01 1.2714037705616660e+02 -6.5097892850456944e+01 2.6648135511007453e+01 1.3495574880996676e+02 1.6236422243268495e+02
init_forces: ! |2
1 -2.1511698354927645e+01 4.0249060385771472e+01 -9.0013321064696271e+01
2 -8.1931699818042816e+00 4.2308633547530370e+00 -4.0030671970615401e+00
@ -53,7 +53,7 @@ init_forces: ! |2
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 786.1866360547726
run_stress: ! |-
-1.5982910389343505e+02 -7.4774149450379937e+01 2.3460325334381506e+02 -2.3353349487854388e+02 3.4161194489304893e+02 -1.5958869300328692e+02
-6.1891690207185455e+01 1.2738938473138730e+02 -6.5497694524201904e+01 2.6197221468020043e+01 1.3475397008087896e+02 1.6145289585470724e+02
run_forces: ! |2
1 -2.2302877568136338e+01 4.0672550148970281e+01 -9.0501596555606994e+01
2 -7.6795596366469354e+00 3.9696255711631245e+00 -3.7581781934774909e+00

75
unittest/force-styles/tests/fix-timestep-deform.yaml Normal file
View File

@ -0,0 +1,75 @@
---
lammps_version: 22 Dec 2022
date_generated: Sun Jan 1 12:04:04 2023
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
fix deform
pre_commands: ! ""
post_commands: ! |
fix all solute nve
fix test solute deform 1 x scale 1.2
input_file: in.fourmol
natoms: 29
run_pos: ! |2
1 -6.2069113287567035e-01 2.4906363317942262e+00 -1.6803453267935708e-01
2 7.3488831428433876e-02 2.9590199970001017e+00 -8.5208032651288867e-01
3 -1.1385275058720676e+00 1.2313725663780666e+00 -6.2807828800937848e-01
4 -2.1881336589634461e+00 1.4834336427810406e+00 -1.2527085973937897e+00
5 -1.3811119138831556e+00 9.2667286783066416e-01 3.9948216268748737e-01
6 1.6163714806991081e-02 2.7585141955254944e-01 -1.2251117328740824e+00
7 1.1455390548498112e-01 -2.2621942906571491e-02 -2.5289271745426412e+00
8 1.1113216106172334e+00 -4.8834317791840487e-01 -6.4517393837230763e-01
9 1.3603005010045486e+00 -2.5275363799934158e-01 2.8268052240701458e-01
10 2.1572415955431978e+00 -1.4527714148444693e+00 -9.8111123964186131e-01
11 1.8514097009605326e+00 -1.9921180831768197e+00 -1.8887560456684032e+00
12 3.3121617557975203e+00 -4.9090264470080491e-01 -1.6227073083770884e+00
13 4.5601889080941032e+00 -8.9103564777257382e-01 -1.6403595780655529e+00
14 2.8337721439364731e+00 -4.1797947772432842e-01 -2.6630041567065668e+00
15 3.2685771546815090e+00 5.5425670255459636e-01 -1.2343314633093190e+00
16 2.9101633236678772e+00 -2.4109106119231392e+00 -1.9890729229757653e-02
17 2.3659944157922599e+00 -2.0906566409416101e+00 1.1934891731433979e+00
18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00
25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00
26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00
27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
1 8.2892758351676647e-03 1.5648340333594867e-02 3.0364425376365896e-03
2 1.1732425780906161e-03 1.4749663787109765e-03 2.8672874828568709e-03
3 -7.7898383994484469e-03 -1.1766332177225924e-02 -4.6862217083000887e-03
4 3.7178231242505624e-03 -7.0846540370287179e-03 8.2562896278029940e-04
5 -9.1725917540760853e-03 -9.6140165568861444e-03 -2.9450572768565525e-03
6 -2.9644897997830121e-02 3.6671846006985635e-02 4.5861145675974588e-02
7 9.7494116011674820e-04 -1.0063577497023407e-02 -5.0994235682019905e-02
8 6.1549623221868735e-03 -3.1974740009388064e-03 2.4271477283706676e-02
9 7.6208389732577726e-04 3.6664708072909852e-03 1.3310023699352150e-02
10 2.2552205120080153e-02 -1.8126296809030072e-02 -1.1869236670551014e-02
11 -3.9334919944350186e-03 -3.5828847055208168e-03 -1.7754055422131087e-03
12 2.3287086061557546e-03 -1.6121574313952784e-03 -2.2794935820727126e-03
13 -6.9755031626812219e-03 7.4518469536807861e-03 -1.3893288199078411e-03
14 5.5927839562707176e-03 -5.9496501908214575e-03 -3.2674197562298809e-03
15 -2.2415149299117205e-03 -5.8120609981646872e-03 6.0769160226254613e-03
16 1.6223381724391674e-02 -1.1025156135868507e-02 -4.0975674188549152e-02
17 -1.1863726129394545e-02 8.5597086023803236e-03 3.3495593870740650e-02
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
...

75
unittest/force-styles/tests/fix-timestep-deform_noremap.yaml Normal file
View File

@ -0,0 +1,75 @@
---
lammps_version: 22 Dec 2022
date_generated: Sun Jan 1 12:28:26 2023
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
fix deform
pre_commands: ! ""
post_commands: ! |
fix all solute nve
fix test solute deform 1 x scale 1.2 remap none
input_file: in.fourmol
natoms: 29
run_pos: ! |2
1 -2.7045559764772636e-01 2.4912159908661540e+00 -1.6695851750890134e-01
2 3.1004029572800829e-01 2.9612354631162883e+00 -8.5466363035055182e-01
3 -7.0398551409567367e-01 1.2305509955796761e+00 -6.2777526927691529e-01
4 -1.5818159336524433e+00 1.4837407818931854e+00 -1.2538710836034257e+00
5 -9.0719763673143938e-01 9.2652103885754256e-01 3.9954210488744507e-01
6 2.4831720509137747e-01 2.8313021474851946e-01 -1.2314233328432578e+00
7 3.4143527679197477e-01 -2.2646550369995716e-02 -2.5292291416062129e+00
8 1.1743552228749641e+00 -4.8863228576130058e-01 -6.3783432890943681e-01
9 1.3800524229486879e+00 -2.5274721030864977e-01 2.8353985887494298e-01
10 2.0510765219972789e+00 -1.4604063739897442e+00 -9.8323745066910395e-01
11 1.7878031944038735e+00 -1.9921863272595286e+00 -1.8890602447323932e+00
12 3.0063007040474412e+00 -4.9013350497870395e-01 -1.6231898104999232e+00
13 4.0515402959329752e+00 -8.9202011603544384e-01 -1.6400005529743578e+00
14 2.6066963345551839e+00 -4.1789253964855821e-01 -2.6634003608660097e+00
15 2.9695287185765005e+00 5.5422613164855661e-01 -1.2342022021736101e+00
16 2.6747029694779090e+00 -2.4124119054031508e+00 -2.3435746001955464e-02
17 2.2153577785226939e+00 -2.0897985186816044e+00 1.1963150794967707e+00
18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00
25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00
26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00
27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
1 8.1705745750215355e-03 1.6516406624177568e-02 4.7902269490513816e-03
2 5.4501493264497653e-03 5.1791699524041859e-03 -1.4372931188098724e-03
3 -8.2298293869533471e-03 -1.2926551603583568e-02 -4.0984178763235103e-03
4 -3.7699042632974764e-03 -6.5722892095586034e-03 -1.1184640307556133e-03
5 -1.1021961013432616e-02 -9.8906780949598733e-03 -2.8410737767347836e-03
6 -3.9676663388061570e-02 4.6817061143308802e-02 3.7148492456495326e-02
7 9.1034010711748495e-04 -1.0128523385947431e-02 -5.1568251957150528e-02
8 7.9064711492041403e-03 -3.3507255912560130e-03 3.4557098774889522e-02
9 1.5644176103896980e-03 3.7365546026078196e-03 1.5047408831488810e-02
10 2.9201446724707314e-02 -2.9249578666046938e-02 -1.5018077196173917e-02
11 -4.7835962161678980e-03 -3.7481384556453390e-03 -2.3464103658842415e-03
12 2.2696453478564947e-03 -3.4774151000032500e-04 -3.0640766808544074e-03
13 2.7531740679274967e-03 5.8171062119749019e-03 -7.9467451203004726e-04
14 3.5246182394862522e-03 -5.7939995493321130e-03 -3.9478430939281980e-03
15 -1.8547943547235332e-03 -5.8554729996935298e-03 6.2938485237843487e-03
16 1.8681499891767241e-02 -1.3262466107722061e-02 -4.5638651214503466e-02
17 -1.2896270000483427e-02 9.7527665388161214e-03 3.7296535433762990e-02
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
...

76
unittest/force-styles/tests/fix-timestep-deform_tri.yaml Normal file
View File

@ -0,0 +1,76 @@
---
lammps_version: 22 Dec 2022
date_generated: Sun Jan 1 12:06:17 2023
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
fix deform
pre_commands: ! ""
post_commands: ! |
change_box all triclinic
fix all solute nve
fix test solute deform 1 xy final 2.0
input_file: in.fourmol
natoms: 29
run_pos: ! |2
1 1.0855368682068018e+00 2.4892078513864018e+00 -1.6807866292105267e-01
2 1.7284960732585422e+00 2.9597056244404456e+00 -8.5346353425054122e-01
3 4.8746568364520826e-01 1.2336833631667599e+00 -6.2642944072489115e-01
4 -3.5822782793953856e-01 1.4847616828476138e+00 -1.2540757780447933e+00
5 2.4294798469851475e-01 9.2692198077970822e-01 3.9934566745512079e-01
6 1.3025556042136017e+00 2.8859354339448284e-01 -1.2361650908297239e+00
7 1.3648904541183047e+00 -2.2716420200693754e-02 -2.5295560770208336e+00
8 2.1354415823894710e+00 -4.8692787050501796e-01 -6.3135974062156741e-01
9 2.3719216077837642e+00 -2.5274835048472788e-01 2.8318253889625211e-01
10 2.8904834662818120e+00 -1.4675020651840374e+00 -9.8647130619098711e-01
11 2.5485271209105163e+00 -1.9918005802908807e+00 -1.8887268902774004e+00
12 3.9661921464724736e+00 -4.9047374513997610e-01 -1.6227423202955951e+00
13 4.9587129175146236e+00 -8.9348661030304299e-01 -1.6401990895541623e+00
14 3.5772277646918544e+00 -4.1741525422918357e-01 -2.6634350302145497e+00
15 4.0684318619130364e+00 5.5429805356365591e-01 -1.2344906917788459e+00
16 3.3807187267261591e+00 -2.4135020179186251e+00 -2.4935349972384557e-02
17 2.9612173336108496e+00 -2.0893547104123549e+00 1.1976577073735122e+00
18 2.1384791188033825e+00 3.0177261773770194e+00 -3.5160827596876221e+00
19 1.5349125211132959e+00 2.6315969880333707e+00 -4.2472859440220656e+00
20 2.7641167828863145e+00 3.6833419064000221e+00 -3.9380850623312638e+00
21 4.9064454390208310e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
22 4.3687453488627481e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
23 5.7374928154769540e+00 -3.5763355905184966e+00 -3.8820297194230733e+00
24 2.0684115301173955e+00 3.1518221747664388e+00 3.1554242678474580e+00
25 1.2998381073113032e+00 3.2755513587518106e+00 2.5092990173114842e+00
26 2.5807438597688117e+00 4.0120175892854135e+00 3.2133398379059095e+00
27 -1.9613581876744357e+00 -4.3556300596085160e+00 2.1101467673534788e+00
28 -2.7406520384725961e+00 -4.0207251278130975e+00 1.5828689861678509e+00
29 -1.3108232656499101e+00 -3.5992986322410765e+00 2.2680459788743512e+00
run_vel: ! |2
1 7.5323890416874985e-03 1.3407317314745711e-02 3.0113882626870629e-03
2 2.9555738575384651e-03 2.5905831361034103e-03 5.7148776167878772e-04
3 -7.5865786003347715e-03 -7.8325295736008209e-03 -1.8760972175995024e-03
4 -4.7330045720770384e-03 -4.8059025612351477e-03 -1.4637839909702518e-03
5 -1.0808587252899132e-02 -9.1907103353762506e-03 -3.1733158450951687e-03
6 -4.7364353081457367e-02 5.4959003133353571e-02 3.0003162861727474e-02
7 6.3678522146685794e-04 -1.0260138471344160e-02 -5.2151062176725028e-02
8 7.8749812427712628e-03 -4.5223182662682628e-04 4.4514106525954347e-02
9 1.7137665841696734e-03 3.7800881250628117e-03 1.4638719197565580e-02
10 3.8725311919954666e-02 -4.0235110279574042e-02 -2.0338267944706539e-02
11 -4.3075890766096758e-03 -3.1009516927184783e-03 -1.7920683870146505e-03
12 1.4154765081876419e-03 -9.2140564020474222e-04 -2.3123286457819216e-03
13 4.5280214842109510e-03 3.2986327816497611e-03 -1.1403870204354570e-03
14 3.3578577709277167e-03 -4.9793399807287683e-03 -4.0073479749501515e-03
15 -4.0919209103083866e-03 -5.7497585946301080e-03 5.8048232403886367e-03
16 1.9859422038622211e-02 -1.5014605554109300e-02 -4.7497331281512713e-02
17 -1.3327405304179271e-02 1.0382850727893996e-02 3.9094199371326389e-02
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
...

77
unittest/force-styles/tests/fix-timestep-nvt_drag.yaml Normal file
View File

@ -0,0 +1,77 @@
---
lammps_version: 22 Dec 2022
date_generated: Sun Jan 1 11:58:39 2023
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
fix nvt
pre_commands: ! ""
post_commands: ! |
fix test solute nvt temp 50.0 ${t_target} 1.0 drag 0.2
input_file: in.fourmol
natoms: 29
global_scalar: 111.2046698225231
global_vector: ! |-
12 2.4056140953820746 6.977654827095916 32.45111419115623 1.4269870497777009 3.212180974397901 26.482999276782667 22.946171750196946 1.3866042422692344 6.448707154313073 9.71167964521972 1.0252105295622382 69.6862965009619
run_pos: ! |2
1 -2.7516664420145653e-01 2.4820178757950564e+00 -1.6945846319062605e-01
2 3.0600065206942084e-01 2.9563855744063976e+00 -8.5575578322743084e-01
3 -6.9916756266814006e-01 1.2371619078434786e+00 -6.2512740870084160e-01
4 -1.5794843286889135e+00 1.4876437075263258e+00 -1.2513040750668487e+00
5 -9.0108865121625659e-01 9.3111744289233900e-01 4.0091997818234898e-01
6 2.7084618069633787e-01 2.5565429449274107e-01 -1.2569621664563595e+00
7 3.4085473310110082e-01 -1.6055469785107700e-02 -2.4970757531553884e+00
8 1.1693736615312733e+00 -4.8624779382434768e-01 -6.5697889630011208e-01
9 1.3788606949032338e+00 -2.5323448425718653e-01 2.7602396415255737e-01
10 2.0349608960149834e+00 -1.4445805185030933e+00 -9.7530458574370538e-01
11 1.7903936621470935e+00 -1.9896353560064453e+00 -1.8865564948229827e+00
12 3.0046574761420666e+00 -4.8967541500234696e-01 -1.6210236683815595e+00
13 4.0481477604708367e+00 -8.9666841813899612e-01 -1.6392237625545751e+00
14 2.6049958715334385e+00 -4.1291593287758094e-01 -2.6594431078248837e+00
15 2.9725728029885099e+00 5.5877214524805408e-01 -1.2389718141365496e+00
16 2.6634831152382556e+00 -2.4042317441750551e+00 4.0132220644834909e-03
17 2.2229771584205635e+00 -2.0959040608929658e+00 1.1732866648900857e+00
18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00
25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00
26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00
27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
1 2.4531845817215804e-03 5.1792648107482301e-03 1.5905695770156349e-03
2 1.1262869275352545e-03 6.0065469577795202e-04 -1.2874207150595925e-03
3 -2.3382855651785366e-03 -4.5544642076665925e-03 -1.2543942437315695e-03
4 -1.0002706905869862e-03 -1.8281723571298128e-03 5.8847848393281843e-04
5 -3.2688609070381674e-03 -3.3607448267228908e-03 -9.2600808796257589e-04
6 -1.2681861923835001e-02 1.4622526097028387e-02 1.0920303261852473e-02
7 3.3518909856052249e-04 -2.9861649832239874e-03 -1.5714869939861827e-02
8 2.4251937476121371e-03 -8.6911234132103330e-04 1.1043106367610056e-02
9 2.0125907110554397e-04 1.8106890324755176e-03 4.5432116769495608e-03
10 9.2778730125699840e-03 -9.5103786378010272e-03 -4.7758736518367486e-03
11 -1.4571730499787594e-03 -8.5730779823815328e-04 -8.8498369329332476e-05
12 4.7856868971058760e-04 4.4214175219239021e-05 -6.8368868976815742e-04
13 -5.1216577130638878e-05 1.0601734978638619e-03 -7.5753989648286610e-05
14 1.1616076367460199e-03 -9.3396552542424722e-04 -3.7382697000911671e-04
15 4.0690308458704534e-04 -1.1556827177284571e-03 1.2936176125792574e-03
16 5.8336381532683836e-03 -4.0097754541532525e-03 -1.4516503207915265e-02
17 -4.1549928870718228e-03 2.9512869137600425e-03 1.1417046069050403e-02
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
...

77
unittest/force-styles/tests/fix-timestep-nvt_mtk.yaml Normal file
View File

@ -0,0 +1,77 @@
---
lammps_version: 22 Dec 2022
date_generated: Sun Jan 1 11:56:52 2023
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
fix nvt
pre_commands: ! ""
post_commands: ! |
fix test solute nvt temp 50.0 ${t_target} 1.0
input_file: in.fourmol
natoms: 29
global_scalar: 179.04457404980133
global_vector: ! |-
12 2.6078478664321323 6.6637863198036085 40.18997747326029 1.5710404554535708 2.608163698906253 36.50529847474164 24.87519721322226 1.3242320822082072 7.986579250771192 11.771424504546436 0.6759004554293375 132.41124054362388
run_pos: ! |2
1 -2.7533706550557452e-01 2.4816765056530432e+00 -1.6955488715674966e-01
2 3.0587429802439370e-01 2.9562473812129353e+00 -8.5576169644815669e-01
3 -6.9899802604006089e-01 1.2374267349968160e+00 -6.2503109223349906e-01
4 -1.5794050556091421e+00 1.4877793443357135e+00 -1.2512474023529847e+00
5 -9.0086884050680227e-01 9.3129920701506963e-01 4.0097284244641557e-01
6 2.7169065953530697e-01 2.5463791319325813e-01 -1.2578815327727202e+00
7 3.4083174052567905e-01 -1.5818874114381182e-02 -2.4958992368026638e+00
8 1.1691914710024363e+00 -4.8616676509739082e-01 -6.5769784931181707e-01
9 1.3788276689117878e+00 -2.5327930422644596e-01 2.7574959850777531e-01
10 2.0343577205529053e+00 -1.4439793624338155e+00 -9.7500686448077312e-01
11 1.7904882524537262e+00 -1.9895535057086842e+00 -1.8864900440618644e+00
12 3.0046058738997079e+00 -4.8966451307440667e-01 -1.6209544128676834e+00
13 4.0480593934940616e+00 -8.9680991126610443e-01 -1.6392020283809987e+00
14 2.6049301292089839e+00 -4.1276747357827598e-01 -2.6593318550912826e+00
15 2.9726453384138738e+00 5.5891304096235317e-01 -1.2391210206060070e+00
16 2.6630669022449776e+00 -2.4039335554136221e+00 5.0416130313600069e-03
17 2.2232648974009139e+00 -2.0961265948667585e+00 1.1724421348698968e+00
18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00
25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00
26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00
27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
1 2.2445245892340209e-03 4.7487128057862333e-03 1.4619837116168545e-03
2 1.0084343669975043e-03 5.0910517593348364e-04 -1.2130640873815983e-03
3 -2.1332993620688623e-03 -4.1976038598038005e-03 -1.1500640424157160e-03
4 -9.0914140305485937e-04 -1.6657262973604424e-03 5.7706442665964768e-04
5 -2.9876609372791146e-03 -3.0898426011784805e-03 -8.4983278561836725e-04
6 -1.1642521019219840e-02 1.3413525639904585e-02 1.0012151348346461e-02
7 3.1005543214680976e-04 -2.7346169654281932e-03 -1.4413122485370886e-02
8 2.2245228374731451e-03 -7.9091096104313583e-04 1.0135858951800634e-02
9 1.7189590480927016e-04 1.6845245782079782e-03 4.1534191670077811e-03
10 8.5121745566863766e-03 -8.7346855078607299e-03 -4.3800984803573969e-03
11 -1.3335051232305493e-03 -7.7237515380443127e-04 -5.4565216746953329e-05
12 4.2899626839791848e-04 4.6841613980802033e-05 -6.1525975022844518e-04
13 -8.3680907320042122e-05 9.4072078037905644e-04 -6.2407932088722138e-05
14 1.0666205750832992e-03 -8.2058579946006887e-04 -3.0797564752046703e-04
15 4.1266996231999350e-04 -1.0317748843708570e-03 1.1581398427390126e-03
16 5.3543911842249799e-03 -3.6749380283757137e-03 -1.3337362875836556e-02
17 -3.8194156813072598e-03 2.7053464452988559e-03 1.0470720353395311e-02
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
...