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Remove unused parameters, change command name, and update documentation and examples..

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exapde
2024-06-24 22:32:35 -04:00
parent 353121c942
commit e195f1759f
24 changed files with 858 additions and 446 deletions
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4
doc/src/Commands_compute.rst
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@ -110,8 +110,8 @@ KOKKOS, o = OPENMP, t = OPT.
* :doc:`plasticity/atom <compute_plasticity_atom>` * :doc:`plasticity/atom <compute_plasticity_atom>`
* :doc:`pod/atom <compute_pod_atom>` * :doc:`pod/atom <compute_pod_atom>`
* :doc:`podd/atom <compute_pod_atom>` * :doc:`podd/atom <compute_pod_atom>`
* :doc:`pod/ldd <compute_pod_atom>` * :doc:`pod/local <compute_pod_atom>`
* :doc:`pod/gdd <compute_pod_atom>` * :doc:`pod/global <compute_pod_atom>`
* :doc:`pressure <compute_pressure>` * :doc:`pressure <compute_pressure>`
* :doc:`pressure/alchemy <compute_pressure_alchemy>` * :doc:`pressure/alchemy <compute_pressure_alchemy>`
* :doc:`pressure/uef <compute_pressure_uef>` * :doc:`pressure/uef <compute_pressure_uef>`

4
doc/src/compute.rst
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@ -274,8 +274,8 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
* :doc:`plasticity/atom <compute_plasticity_atom>` - Peridynamic plasticity for each atom * :doc:`plasticity/atom <compute_plasticity_atom>` - Peridynamic plasticity for each atom
* :doc:`pod/atom <compute_pod_atom>` - POD descriptors for each atom * :doc:`pod/atom <compute_pod_atom>` - POD descriptors for each atom
* :doc:`podd/atom <compute_pod_atom>` - derivative of POD descriptors for each atom * :doc:`podd/atom <compute_pod_atom>` - derivative of POD descriptors for each atom
* :doc:`pod/ldd <compute_pod_atom>` - local POD descriptors and their derivatives * :doc:`pod/local <compute_pod_atom>` - local POD descriptors and their derivatives
* :doc:`pod/gdd <compute_pod_atom>` - global POD descriptors and their derivatives * :doc:`pod/global <compute_pod_atom>` - global POD descriptors and their derivatives
* :doc:`pressure <compute_pressure>` - total pressure and pressure tensor * :doc:`pressure <compute_pressure>` - total pressure and pressure tensor
* :doc:`pressure/alchemy <compute_pressure_alchemy>` - mixed system total pressure and pressure tensor for :doc:`fix alchemy <fix_alchemy>` runs * :doc:`pressure/alchemy <compute_pressure_alchemy>` - mixed system total pressure and pressure tensor for :doc:`fix alchemy <fix_alchemy>` runs
* :doc:`pressure/uef <compute_pressure_uef>` - pressure tensor in the reference frame of an applied flow field * :doc:`pressure/uef <compute_pressure_uef>` - pressure tensor in the reference frame of an applied flow field

28
doc/src/compute_pod_atom.rst
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@ -1,7 +1,7 @@
.. index:: compute pod/atom .. index:: compute pod/atom
.. index:: compute podd/atom .. index:: compute podd/atom
.. index:: compute pod/ldd .. index:: compute pod/local
.. index:: compute pod/gdd .. index:: compute pod/global
compute pod/atom command compute pod/atom command
======================== ========================
@ -9,10 +9,10 @@ compute pod/atom command
compute podd/atom command compute podd/atom command
========================= =========================
compute pod/ldd command compute pod/local command
======================= =======================
compute pod/gdd command compute pod/global command
======================= =======================
Syntax Syntax
@ -22,8 +22,8 @@ Syntax
compute ID group-ID pod/atom param.pod coefficients.pod compute ID group-ID pod/atom param.pod coefficients.pod
compute ID group-ID podd/atom param.pod coefficients.pod compute ID group-ID podd/atom param.pod coefficients.pod
compute ID group-ID pod/ldd param.pod coefficients.pod compute ID group-ID pod/local param.pod coefficients.pod
compute ID group-ID pod/gdd param.pod coefficients.pod compute ID group-ID pod/global param.pod coefficients.pod
* ID, group-ID are documented in :doc:`compute <compute>` command * ID, group-ID are documented in :doc:`compute <compute>` command
* pod/atom = style name of this compute command * pod/atom = style name of this compute command
@ -37,12 +37,12 @@ Examples
compute d all pod/atom Ta_param.pod compute d all pod/atom Ta_param.pod
compute dd all podd/atom Ta_param.pod compute dd all podd/atom Ta_param.pod
compute ldd all pod/ldd Ta_param.pod compute ldd all pod/local Ta_param.pod
compute gdd all podd/gdd Ta_param.pod compute gdd all podd/global Ta_param.pod
compute d all pod/atom Ta_param.pod Ta_coefficients.pod compute d all pod/atom Ta_param.pod Ta_coefficients.pod
compute dd all podd/atom Ta_param.pod Ta_coefficients.pod compute dd all podd/atom Ta_param.pod Ta_coefficients.pod
compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod compute ldd all pod/local Ta_param.pod Ta_coefficients.pod
compute gdd all podd/gdd Ta_param.pod Ta_coefficients.pod compute gdd all podd/global Ta_param.pod Ta_coefficients.pod
Description Description
""""""""""" """""""""""
@ -61,9 +61,9 @@ Compute *pod/atom* calculates the per-atom POD descriptors.
Compute *podd/atom* calculates derivatives of the per-atom POD descriptors with respect to atom positions. Compute *podd/atom* calculates derivatives of the per-atom POD descriptors with respect to atom positions.
Compute *pod/ldd* calculates the per-atom POD descriptors and their derivatives with respect to atom positions. Compute *pod/local* calculates the per-atom POD descriptors and their derivatives with respect to atom positions.
Compute *pod/gdd* calculates the global POD descriptors and their derivatives with respect to atom positions. Compute *pod/global* calculates the global POD descriptors and their derivatives with respect to atom positions.
Examples how to use Compute POD commands are found in the directory lammps/examples/PACKAGES/pod. Examples how to use Compute POD commands are found in the directory lammps/examples/PACKAGES/pod.
@ -78,11 +78,11 @@ and :math:`M` is the number of descriptors. Each column corresponds to a particu
Compute *podd/atom* produces an 2D array of size :math:`N \times (M * 3 N)`. Each column Compute *podd/atom* produces an 2D array of size :math:`N \times (M * 3 N)`. Each column
corresponds to a particular derivative of a POD descriptor. corresponds to a particular derivative of a POD descriptor.
Compute *pod/ldd* produces an 2D array of size :math:`(1 + 3N) \times (M * N)`. Compute *pod/local* produces an 2D array of size :math:`(1 + 3N) \times (M * N)`.
The first row contains the per-atom descriptors, and the last 3N rows contain the derivatives The first row contains the per-atom descriptors, and the last 3N rows contain the derivatives
of the per-atom descriptors with respect to atom positions. of the per-atom descriptors with respect to atom positions.
Compute *pod/gdd* produces an 2D array of size :math:`(1 + 3N) \times (M)`. Compute *pod/global* produces an 2D array of size :math:`(1 + 3N) \times (M)`.
The first row contains the global descriptors, and the last 3N rows contain the derivatives The first row contains the global descriptors, and the last 3N rows contain the derivatives
of the global descriptors with respect to atom positions. of the global descriptors with respect to atom positions.

4
doc/src/fitpod_command.rst
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@ -343,8 +343,8 @@ Related commands
:doc:`pair_style pod <pair_pod>`, :doc:`pair_style pod <pair_pod>`,
:doc:`compute pod/atom <compute_pod_atom>`, :doc:`compute pod/atom <compute_pod_atom>`,
:doc:`compute podd/atom <compute_pod_atom>`, :doc:`compute podd/atom <compute_pod_atom>`,
:doc:`compute pod/ldd <compute_pod_atom>`, :doc:`compute pod/local <compute_pod_atom>`,
:doc:`compute pod/gdd <compute_pod_atom>` :doc:`compute pod/global <compute_pod_atom>`
Default Default
""""""" """""""

4
doc/src/pair_pod.rst
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@ -114,8 +114,8 @@ Related commands
:doc:`fitpod <fitpod_command>`, :doc:`fitpod <fitpod_command>`,
:doc:`compute pod/atom <compute_pod_atom>`, :doc:`compute pod/atom <compute_pod_atom>`,
:doc:`compute podd/atom <compute_pod_atom>`, :doc:`compute podd/atom <compute_pod_atom>`,
:doc:`compute pod/ldd <compute_pod_atom>`, :doc:`compute pod/local <compute_pod_atom>`,
:doc:`compute pod/gdd <compute_pod_atom>` :doc:`compute pod/global <compute_pod_atom>`
Default Default
""""""" """""""

12
examples/PACKAGES/pod/Ta/Ta_coefficients.pod
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@ -1,17 +1,17 @@
model_coefficients: 32 0 0 model_coefficients: 32 0 0
-4.45745 -4.45745
29.40032 29.40034
-13.69439 -13.69439
-0.32907 -0.32907
-0.14786 -0.14786
-1.35220 -1.35221
-0.59315 -0.59315
-26.30410 -26.30409
-33.37232 -33.37233
162.42475 162.42473
144.67248 144.67248
-149.50021 -149.50021
1.78604 1.78603
2.49026 2.49026
-11.04768 -11.04768
-11.14333 -11.14333

726
examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
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@ -1,387 +1,387 @@
# Displaced_A15.xyz # Displaced_A15.xyz
config # atoms volume energy DFT energy energy error force DFT force force error config # atoms volume energy DFT energy energy error force DFT force force error
1 64 1191.016129 -753.1698421 -754.220443 0.01641563886 7.402950217 8.398670477 0.1439759059 1 64 1191.016129 -753.1698421 -754.220443 0.01641563835 7.40295037 8.398670477 0.1439758999
2 64 1191.016129 -752.7395784 -753.865255 0.0175886968 8.280515475 9.134430545 0.1607787445 2 64 1191.016129 -752.7395784 -753.865255 0.01758869658 8.280515739 9.134430545 0.1607787343
3 64 1191.016129 -753.08785 -754.0221 0.01459765621 7.697535272 9.017261102 0.1420603193 3 64 1191.016129 -753.08785 -754.0221 0.01459765574 7.697535492 9.017261102 0.1420603113
4 64 1191.016129 -753.3517401 -754.279613 0.0144980134 7.132364745 8.381725092 0.1340575828 4 64 1191.016129 -753.3517402 -754.279613 0.01449801277 7.132364917 8.381725092 0.1340575727
5 64 1191.016129 -752.7757043 -753.777209 0.01564851163 8.360253591 9.478314477 0.1513006244 5 64 1191.016129 -752.7757043 -753.777209 0.01564851147 8.360253864 9.478314477 0.1513006151
6 64 1191.016129 -753.0381763 -754.048643 0.01578854277 7.591838765 8.465317938 0.1285134069 6 64 1191.016129 -753.0381763 -754.048643 0.01578854208 7.591838888 8.465317938 0.1285134018
7 64 1191.016129 -753.3574797 -754.317603 0.01500192653 7.08201028 8.127690491 0.1223953178 7 64 1191.016129 -753.3574797 -754.317603 0.01500192578 7.082010429 8.127690491 0.1223953112
8 64 1191.016129 -753.1004299 -753.969161 0.01357392286 7.903578164 9.425464952 0.1365521291 8 64 1191.016129 -753.1004299 -753.969161 0.01357392266 7.903578432 9.425464952 0.1365521197
9 64 1191.016129 -753.1947122 -754.141988 0.01480118454 7.51662269 8.821346913 0.1457127117 9 64 1191.016129 -753.1947122 -754.141988 0.01480118465 7.516622986 8.821346913 0.1457127007
# Displaced_BCC.xyz # Displaced_BCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error config # atoms volume energy DFT energy energy error force DFT force force error
10 54 988.0479474 -631.5404328 -631.019667 0.009643811173 15.64136863 16.625876 0.2725503795 10 54 988.0479474 -631.5404329 -631.019667 0.009643812587 15.64136862 16.625876 0.2725503749
11 54 988.0479474 -632.1993856 -631.719595 0.008885010996 14.51345044 15.58666626 0.2369927034 11 54 988.0479474 -632.1993857 -631.719595 0.008885012437 14.51345042 15.58666626 0.2369926956
12 54 988.0479474 -631.7954038 -631.386255 0.007576830124 15.20757604 15.92378883 0.2310810815 12 54 988.0479474 -631.7954039 -631.386255 0.007576831115 15.20757603 15.92378883 0.2310810758
13 54 988.0479474 -633.0131535 -632.575826 0.008098656542 13.46782396 14.55977162 0.2185066369 13 54 988.0479474 -633.0131535 -632.575826 0.00809865759 13.46782392 14.55977162 0.2185066317
14 54 988.0479474 -630.6309513 -630.450212 0.003347023934 17.00218417 16.96340726 0.2580441716 14 54 988.0479474 -630.6309514 -630.450212 0.003347025529 17.00218411 16.96340726 0.2580441627
15 54 988.0479474 -631.9637643 -631.669379 0.005451579603 15.32548018 16.05757315 0.2336752723 15 54 988.0479474 -631.9637644 -631.669379 0.00545158078 15.32548025 16.05757315 0.2336752679
16 54 988.0479474 -632.6507521 -632.431277 0.004064354186 14.35795156 14.69810718 0.2158813047 16 54 988.0479474 -632.6507522 -632.431277 0.004064355464 14.35795151 14.69810718 0.2158812969
17 54 988.0479474 -631.5521868 -630.960068 0.01096516281 14.75319252 15.99073148 0.2285673123 17 54 988.0479474 -631.5521869 -630.960068 0.0109651643 14.75319251 15.99073148 0.2285673047
18 54 988.0479474 -624.854495 -623.378198 0.02733883315 23.58927715 24.67640432 0.3545479071 18 54 988.0479474 -624.854495 -623.378198 0.02733883252 23.58927768 24.67640432 0.3545478911
# Displaced_FCC.xyz # Displaced_FCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error config # atoms volume energy DFT energy energy error force DFT force force error
19 48 889.0559462 -555.8989975 -555.899463 9.697613917e-06 6.387988926 6.084617063 0.0780590438 19 48 889.0559462 -555.8989975 -555.899463 9.69792269e-06 6.387988875 6.084617063 0.07805905013
20 48 889.0559462 -555.8789297 -555.922478 0.000907256473 6.632232643 6.297071211 0.1040918577 20 48 889.0559462 -555.8789297 -555.922478 0.000907256654 6.632232564 6.297071211 0.1040918647
21 48 889.0559462 -555.7628778 -555.800269 0.0007789837796 6.450578251 6.021098636 0.09471101722 21 48 889.0559462 -555.7628778 -555.800269 0.0007789836645 6.45057814 6.021098636 0.09471102034
22 48 889.0559462 -556.2253041 -556.196151 0.0006073562769 5.301350143 5.127955094 0.09123175475 22 48 889.0559462 -556.2253041 -556.196151 0.0006073561042 5.301350042 5.127955094 0.09123176401
23 48 889.0559462 -555.5406596 -555.488929 0.001077721139 7.195160678 7.050223459 0.08747135506 23 48 889.0559462 -555.5406596 -555.488929 0.001077721414 7.195160551 7.050223459 0.08747135986
24 48 889.0559462 -556.0330633 -556.027926 0.0001070271085 6.00910365 5.611881174 0.08935441544 24 48 889.0559462 -556.0330633 -556.027926 0.0001070272218 6.009103539 5.611881174 0.08935441647
25 48 889.0559462 -555.9945281 -555.968399 0.0005443554061 6.212902154 5.979217189 0.08124426951 25 48 889.0559462 -555.9945281 -555.968399 0.0005443553218 6.212902066 5.979217189 0.081244274
26 48 889.0559462 -555.9554151 -556.047132 0.001910769142 6.012019197 5.544452585 0.09545132441 26 48 889.0559462 -555.9554151 -556.047132 0.001910769529 6.012019145 5.544452585 0.09545132709
27 48 889.0559462 -555.7366233 -555.747848 0.0002338484028 6.764939193 6.47892568 0.1011665161 27 48 889.0559462 -555.7366233 -555.747848 0.0002338482448 6.764939057 6.47892568 0.1011665243
# Elastic_BCC.xyz # Elastic_BCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error config # atoms volume energy DFT energy energy error force DFT force force error
28 2 36.40799882 -23.68590704 -23.689367 0.00172998215 0.0005857469368 0.0006222748589 9.806537259e-06 28 2 36.40799882 -23.68590704 -23.689367 0.001729981765 0.0005857469375 0.0006222748589 9.806537327e-06
29 2 36.47727251 -23.68481169 -23.689888 0.00253815748 0.0005821264538 0.0006166052222 8.79731916e-06 29 2 36.47727251 -23.68481169 -23.689888 0.00253815708 0.0005821264542 0.0006166052222 8.797319207e-06
30 2 36.47184897 -23.68494784 -23.689996 0.002524079261 0.0008240616648 0.0008810425642 2.03742847e-05 30 2 36.47184897 -23.68494784 -23.689996 0.002524078869 0.0008240616654 0.0008810425642 2.037428468e-05
31 2 36.62078348 -23.68225087 -23.690957 0.004353066251 9.422546454e-07 0 3.770200691e-07 31 2 36.62078348 -23.68225087 -23.690957 0.004353065844 9.422546395e-07 0 3.770200667e-07
32 2 36.71197042 -23.67989944 -23.690521 0.005310779897 0.0005669504778 0.0005982273815 8.158760457e-06 32 2 36.71197042 -23.67989944 -23.690521 0.005310779451 0.000566950477 0.0005982273815 8.158760804e-06
33 2 36.77593928 -23.67819051 -23.69038 0.006094744726 0.0005635032271 0.0005925723585 7.849373754e-06 33 2 36.77593928 -23.67819051 -23.69038 0.00609474427 0.0005635032259 0.0005925723585 7.849374173e-06
34 2 36.36547558 -23.68676383 -23.689202 0.001219083907 0.0005885128317 0.0006279363025 1.053580552e-05 34 2 36.36547558 -23.68676383 -23.689202 0.001219083545 0.0005885128327 0.0006279363025 1.053580541e-05
35 2 36.55974375 -23.68319963 -23.690482 0.003641183767 0.0008154648836 0.0008640138888 1.662920457e-05 35 2 36.55974375 -23.68319963 -23.690482 0.003641183354 0.000815464884 0.0008640138888 1.662920456e-05
36 2 36.46414346 -23.68507116 -23.689902 0.002415420446 0.0005812774046 0.0006152154094 9.669301885e-06 36 2 36.46414346 -23.68507116 -23.689902 0.002415420054 0.0005812774047 0.0006152154094 9.669302107e-06
37 2 36.63368821 -23.6817672 -23.690563 0.004397900764 0.0005717456258 0.0006038725031 8.311567333e-06 37 2 36.63368821 -23.6817672 -23.690563 0.004397900334 0.0005717456253 0.0006038725031 8.311567538e-06
38 2 36.45345189 -23.68547117 -23.690207 0.002367914685 0.001009744332 0.00107369735 2.610693761e-05 38 2 36.45345189 -23.68547117 -23.690207 0.002367914312 0.001009744333 0.00107369735 2.610693709e-05
39 2 36.38484847 -23.68616091 -23.689285 0.001562044857 0.0008322058885 0.000890013483 1.991679731e-05 39 2 36.38484847 -23.68616091 -23.689285 0.001562044483 0.0008322058899 0.000890013483 1.991679691e-05
40 2 36.43347895 -23.68567207 -23.689768 0.00204796728 0.001012061034 0.001080249045 2.782864047e-05 40 2 36.43347895 -23.68567207 -23.689768 0.002047966899 0.001012061035 0.001080249045 2.782864008e-05
41 2 36.50220719 -23.68411383 -23.68968 0.00278308616 0.0008199315614 0.0008680034562 1.637343483e-05 41 2 36.50220719 -23.68411383 -23.68968 0.002783085738 0.0008199315614 0.0008680034562 1.637343483e-05
42 2 36.50719109 -23.68445604 -23.690074 0.002808981706 0.001296718436 0.001373818765 2.641479743e-05 42 2 36.50719109 -23.68445604 -23.690074 0.002808981302 0.001296718439 0.001373818765 2.64147971e-05
43 2 36.28428565 -23.68777598 -23.688108 0.0001660088807 0.0005942219444 0.0006336134468 1.099939523e-05 43 2 36.28428565 -23.68777598 -23.688108 0.0001660085343 0.000594221946 0.0006336134468 1.099939509e-05
44 2 36.3642236 -23.68663754 -23.689241 0.001301728023 0.0008329159622 0.0008880101351 1.87459351e-05 44 2 36.3642236 -23.68663754 -23.689241 0.001301727662 0.0008329159633 0.0008880101351 1.874593476e-05
45 2 36.40397469 -23.68626116 -23.68952 0.001629420369 0.0008297070698 0.0008860011287 1.917842761e-05 45 2 36.40397469 -23.68626116 -23.68952 0.001629419996 0.0008297070704 0.0008860011287 1.917842744e-05
46 2 36.15958616 -23.68901859 -23.686278 0.00137029292 0.0006010646615 0.0006406777661 1.138305668e-05 46 2 36.15958616 -23.68901859 -23.686278 0.001370293226 0.0006010646632 0.0006406777661 1.138305654e-05
47 2 36.85012426 -23.6762264 -23.690097 0.006935298578 0.0007925625473 0.0008410160522 1.64399889e-05 47 2 36.85012426 -23.6762264 -23.690097 0.006935298115 0.0007925625457 0.0008410160522 1.643998947e-05
48 2 36.76983294 -23.67871264 -23.690811 0.006049182364 0.0007984019485 0.0008500070588 1.765059232e-05 48 2 36.76983294 -23.67871264 -23.690811 0.006049181932 0.0007984019479 0.0008500070588 1.765059262e-05
49 2 36.6630398 -23.68078335 -23.690266 0.004741323677 0.0009871892372 0.001044322747 2.331514603e-05 49 2 36.6630398 -23.68078335 -23.690266 0.004741323226 0.0009871892379 0.001044322747 2.331514572e-05
50 2 36.55357619 -23.68366573 -23.690597 0.003465633835 0.0009975988325 0.001050833003 2.173211018e-05 50 2 36.55357619 -23.68366573 -23.690597 0.003465633435 0.0009975988347 0.001050833003 2.173210926e-05
51 2 36.65271066 -23.68154759 -23.690673 0.00456270493 0.0005710871671 0.0006038907186 8.900573795e-06 51 2 36.65271066 -23.68154759 -23.690673 0.004562704504 0.0005710871669 0.0006038907186 8.900574077e-06
52 2 36.56222224 -23.68337216 -23.690551 0.00358941935 0.0008144210937 0.0008590064028 1.523928998e-05 52 2 36.56222224 -23.68337216 -23.690551 0.003589418943 0.0008144210952 0.0008590064028 1.523928952e-05
53 2 36.56679849 -23.68340668 -23.690693 0.003643158713 0.000813797429 0.0008590110593 1.595698281e-05 53 2 36.56679849 -23.68340668 -23.690693 0.003643158311 0.0008137974304 0.0008590110593 1.595698248e-05
54 2 36.59811665 -23.6823077 -23.69021 0.003951152242 0.0008145831596 0.0008730051546 2.003359235e-05 54 2 36.59811665 -23.6823077 -23.69021 0.003951151804 0.0008145831598 0.0008730051546 2.003359235e-05
55 2 36.34900278 -23.68697807 -23.688943 0.0009824647708 0.0008322110625 0.0008800306813 1.744870524e-05 55 2 36.34900278 -23.68697807 -23.688943 0.0009824644101 0.0008322110648 0.0008800306813 1.744870469e-05
56 2 36.74034826 -23.67898787 -23.690136 0.005574066952 0.0005652133001 0.000593996633 7.925878102e-06 56 2 36.74034826 -23.67898787 -23.690136 0.005574066484 0.0005652132989 0.000593996633 7.92587851e-06
57 2 36.23610366 -23.68828866 -23.687444 0.0004223290506 0.0008436278773 0.000903059245 2.177751294e-05 57 2 36.23610366 -23.68828866 -23.687444 0.0004223293819 0.0008436278789 0.000903059245 2.177751265e-05
58 2 36.42259639 -23.68591698 -23.689801 0.001942008622 0.0008265155769 0.0008740011442 1.602155172e-05 58 2 36.42259639 -23.68591698 -23.689801 0.001942008249 0.0008265155784 0.0008740011442 1.602155127e-05
59 2 36.58194 -23.68291534 -23.690408 0.003746329495 7.853116351e-07 0 2.932806602e-07 59 2 36.58194 -23.68291534 -23.690408 0.003746329075 7.853116414e-07 0 2.932806621e-07
60 2 36.59950783 -23.68250113 -23.690362 0.003930433875 0.0005739954419 0.0006067503605 1.009250374e-05 60 2 36.59950783 -23.68250113 -23.690362 0.003930433448 0.0005739954417 0.0006067503605 1.009250412e-05
61 2 37.02589653 -23.67131383 -23.688881 0.008783582645 0.0007776878272 0.0008250054545 1.619372939e-05 61 2 37.02589653 -23.67131384 -23.688881 0.008783582181 0.0007776878254 0.0008250054545 1.619373008e-05
62 2 36.71189602 -23.67982686 -23.690515 0.005344069627 0.001390387168 0.001475779794 3.436613116e-05 62 2 36.71189602 -23.67982686 -23.690515 0.005344069182 0.001390387166 0.001475779794 3.436613175e-05
63 2 36.78962367 -23.67814275 -23.690551 0.006204124217 0.0005637977549 0.0005996599036 1.001095758e-05 63 2 36.78962367 -23.67814275 -23.690551 0.006204123773 0.0005637977551 0.0005996599036 1.001095778e-05
64 2 36.42642467 -23.68541088 -23.689487 0.002038057993 0.0005844344045 0.0006194384554 9.105178537e-06 64 2 36.42642467 -23.68541088 -23.689487 0.002038057601 0.0005844344049 0.0006194384554 9.105178613e-06
65 2 36.4423543 -23.68559418 -23.68986 0.002132908676 0.000826668219 0.0008860124153 2.074533258e-05 65 2 36.4423543 -23.68559418 -23.68986 0.002132908295 0.0008266682194 0.0008860124153 2.074533254e-05
66 2 36.39164409 -23.68624726 -23.689288 0.001520372299 0.001312283721 0.001396479144 2.724122645e-05 66 2 36.39164409 -23.68624726 -23.689288 0.001520371922 0.001312283722 0.001396479144 2.724122629e-05
67 2 36.83059874 -23.67704953 -23.690457 0.006703737144 0.0005605067943 0.0005939831647 8.903854927e-06 67 2 36.83059874 -23.67704953 -23.690457 0.006703736699 0.0005605067938 0.0005939831647 8.903855256e-06
68 2 36.8936692 -23.67527599 -23.689792 0.007258003031 0.0007876582358 0.0008340587509 1.727027859e-05 68 2 36.8936692 -23.67527599 -23.689792 0.007258002565 0.000787658236 0.0008340587509 1.727027889e-05
69 2 36.88495742 -23.67562381 -23.690006 0.007191094674 0.0005570824135 0.0005897694465 9.526351529e-06 69 2 36.88495742 -23.67562381 -23.690006 0.007191094218 0.0005570824127 0.0005897694465 9.526352044e-06
70 2 36.7928657 -23.67798232 -23.690571 0.006294341914 0.0005623157724 0.0005939781141 8.388723761e-06 70 2 36.7928657 -23.67798232 -23.690571 0.00629434147 0.0005623157716 0.0005939781141 8.388724073e-06
71 2 36.50844234 -23.6845524 -23.690213 0.002830300583 0.001007417857 0.001084315452 3.139012416e-05 71 2 36.50844234 -23.6845524 -23.690213 0.002830300186 0.001007417856 0.001084315452 3.13901245e-05
72 2 36.74419477 -23.67922697 -23.690617 0.005695016183 0.0005656413793 0.0006024682564 9.800558521e-06 72 2 36.74419477 -23.67922697 -23.690617 0.005695015742 0.0005656413796 0.0006024682564 9.800558604e-06
73 2 36.49448266 -23.68420852 -23.689761 0.002776240031 0.0008225588855 0.0008790688255 2.057348452e-05 73 2 36.49448266 -23.68420852 -23.689761 0.002776239615 0.0008225588858 0.0008790688255 2.057348461e-05
74 2 36.83933705 -23.67673911 -23.69027 0.006765443122 6.519844753e-07 0 1.932645328e-07 74 2 36.83933705 -23.67673911 -23.69027 0.006765442668 6.51984476e-07 0 1.932645324e-07
75 2 36.5709148 -23.68309624 -23.690599 0.003751378456 0.0005763054745 0.0006137752031 9.64053194e-06 75 2 36.5709148 -23.68309624 -23.690599 0.003751378046 0.0005763054751 0.0006137752031 9.640531893e-06
76 2 36.67683082 -23.68088394 -23.69061 0.004863030895 8.763722154e-07 0 3.577227735e-07 76 2 36.67683082 -23.68088394 -23.69061 0.004863030461 8.763722169e-07 0 3.577227741e-07
77 2 36.66115635 -23.68104805 -23.690603 0.004777473243 0.0008071491026 0.0008590331775 1.853779451e-05 77 2 36.66115635 -23.68104805 -23.690603 0.004777472809 0.0008071491031 0.0008590331775 1.853779451e-05
78 2 36.25583797 -23.68810086 -23.687908 9.643140297e-05 0.0008433322083 0.0009010105438 2.010525639e-05 78 2 36.25583797 -23.68810086 -23.687908 9.643173451e-05 0.0008433322094 0.0009010105438 2.010525612e-05
79 2 36.69315685 -23.68027964 -23.690688 0.005204179188 0.0008040458508 0.0008470064935 1.442630309e-05 79 2 36.69315685 -23.68027964 -23.690688 0.005204178753 0.0008040458508 0.0008470064935 1.442630316e-05
80 2 36.46769977 -23.68522986 -23.689988 0.002379072105 0.000582797643 0.0006194465272 9.763877991e-06 80 2 36.46769977 -23.68522986 -23.689988 0.002379071717 0.0005827976437 0.0006194465272 9.763878015e-06
81 2 36.44434113 -23.68541392 -23.689613 0.002099538974 0.0008243238024 0.0008740732235 1.862099134e-05 81 2 36.44434113 -23.68541392 -23.689613 0.00209953858 0.0008243238033 0.0008740732235 1.862099135e-05
82 2 36.57453003 -23.68327227 -23.690678 0.003702863932 0.0005762034705 0.0006123757017 9.833686395e-06 82 2 36.57453003 -23.68327227 -23.690678 0.003702863528 0.0005762034709 0.0006123757017 9.833686501e-06
83 2 36.54218785 -23.68361157 -23.69017 0.003279215982 0.0008176791024 0.0008750051428 1.921467334e-05 83 2 36.54218785 -23.68361157 -23.69017 0.003279215566 0.0008176791029 0.0008750051428 1.921467316e-05
84 2 36.26350252 -23.68802292 -23.687892 6.545959421e-05 0.001032253375 0.001112070142 3.258468693e-05 84 2 36.26350252 -23.68802292 -23.687892 6.545993121e-05 0.001032253376 0.001112070142 3.258468659e-05
85 2 36.49725495 -23.68460293 -23.690132 0.002764534796 0.0008196684205 0.000868018433 1.737365961e-05 85 2 36.49725495 -23.68460293 -23.690132 0.002764534398 0.0008196684225 0.000868018433 1.73736591e-05
86 2 36.66468316 -23.68110857 -23.690843 0.004867214562 0.0005702307401 0.0006081134763 9.414220354e-06 86 2 36.66468316 -23.68110857 -23.690843 0.004867214139 0.0005702307406 0.0006081134763 9.414220345e-06
87 2 36.69098146 -23.68038294 -23.690598 0.005107529765 0.001139059341 0.001217674833 2.065664244e-05 87 2 36.69098146 -23.68038294 -23.690598 0.005107529327 0.001139059342 0.001217674833 2.06566425e-05
88 2 36.7498524 -23.67919254 -23.690656 0.005731732304 0.0005658199142 0.0006024765556 1.01282457e-05 88 2 36.7498524 -23.67919254 -23.690656 0.005731731866 0.0005658199144 0.0006024765556 1.012824587e-05
89 2 36.72620595 -23.67950047 -23.690254 0.005376762673 0.000982228163 0.001043496047 2.500732503e-05 89 2 36.72620595 -23.67950048 -23.690254 0.005376762214 0.0009822281627 0.001043496047 2.500732518e-05
90 2 36.7046344 -23.68037755 -23.690694 0.005158225462 0.0005678245814 0.0006010740387 9.481624858e-06 90 2 36.7046344 -23.68037755 -23.690694 0.00515822503 0.0005678245812 0.0006010740387 9.481625137e-06
91 2 36.53215524 -23.68371939 -23.690097 0.003188802837 0.0008183268207 0.0008730234819 1.936710725e-05 91 2 36.53215524 -23.6837194 -23.690097 0.00318880242 0.0008183268201 0.0008730234819 1.936710758e-05
92 2 36.28988463 -23.68778953 -23.688402 0.0003062337034 0.0005932101291 0.000632180354 1.068318332e-05 92 2 36.28988463 -23.68778953 -23.688402 0.000306233365 0.0005932101303 0.000632180354 1.068318322e-05
93 2 36.330155 -23.68704981 -23.688669 0.0008095960722 0.001023514966 0.001092474256 2.815195471e-05 93 2 36.330155 -23.68704981 -23.688669 0.0008095957127 0.001023514967 0.001092474256 2.815195409e-05
94 2 36.65451876 -23.68118381 -23.690538 0.00467709413 0.0008073441424 0.0008610145179 1.797964329e-05 94 2 36.65451876 -23.68118381 -23.690538 0.004677093696 0.0008073441427 0.0008610145179 1.797964322e-05
95 2 36.46623662 -23.68497164 -23.689722 0.002375181304 0.0005838510952 0.0006251287867 1.162407204e-05 95 2 36.46623662 -23.68497164 -23.689722 0.002375180903 0.0005838510966 0.0006251287867 1.162407198e-05
96 2 36.73431174 -23.67954699 -23.690581 0.005517005697 6.747207817e-07 0 2.132659505e-07 96 2 36.73431174 -23.67954699 -23.690581 0.005517005254 6.747207861e-07 0 2.132659501e-07
97 2 36.34544239 -23.68680631 -23.688755 0.0009743458736 0.0005885973273 0.0006251143895 1.022234547e-05 97 2 36.34544239 -23.68680631 -23.688755 0.0009743455055 0.0005885973278 0.0006251143895 1.022234556e-05
98 2 36.9736935 -23.67299367 -23.689312 0.008159163152 0.0007819742462 0.0008290597083 1.760694069e-05 98 2 36.9736935 -23.67299367 -23.689312 0.008159162687 0.0007819742447 0.0008290597083 1.76069415e-05
99 2 36.24487417 -23.68822174 -23.687388 0.0004168683363 0.001036416473 0.001120237475 3.421810799e-05 99 2 36.24487417 -23.68822174 -23.687388 0.0004168686754 0.001036416473 0.001120237475 3.421810783e-05
100 2 36.57555586 -23.68319244 -23.690664 0.003735779425 0.0005756998981 0.0006109402589 8.460885338e-06 100 2 36.57555586 -23.68319244 -23.690664 0.003735779019 0.0005756998982 0.0006109402589 8.460885317e-06
101 2 36.94151938 -23.67402837 -23.68941 0.007690816419 0.0005547944902 0.0005883553348 9.667605439e-06 101 2 36.94151938 -23.67402837 -23.68941 0.00769081595 0.0005547944898 0.0005883553348 9.667605875e-06
102 2 36.45547212 -23.68530561 -23.690035 0.002364693363 0.0008249402476 0.0008810062429 1.906781732e-05 102 2 36.45547212 -23.68530561 -23.690035 0.002364692981 0.0008249402484 0.0008810062429 1.906781709e-05
103 2 36.88496132 -23.67563423 -23.690015 0.007190382809 0.0007901725196 0.0008450195264 1.940915728e-05 103 2 36.88496132 -23.67563424 -23.690015 0.007190382353 0.000790172518 0.0008450195264 1.940915801e-05
104 2 36.76103389 -23.67899294 -23.690752 0.005879530275 0.0005653529749 0.0005996415596 9.06138085e-06 104 2 36.76103389 -23.67899294 -23.690752 0.005879529841 0.0005653529749 0.0005996415596 9.061380987e-06
105 2 36.45404349 -23.68506744 -23.689825 0.002378780018 0.000825185441 0.0008800215906 1.852267125e-05 105 2 36.45404349 -23.68506744 -23.689825 0.002378779626 0.0008251854421 0.0008800215906 1.852267093e-05
106 2 36.74654739 -23.67929574 -23.690562 0.005633127695 0.0008017631076 0.0008560011682 1.842443213e-05 106 2 36.74654739 -23.67929575 -23.690562 0.005633127253 0.000801763107 0.0008560011682 1.842443236e-05
107 2 36.74084732 -23.67927675 -23.690622 0.005672626855 0.0007986783073 0.0008390017878 1.383930463e-05 107 2 36.74084732 -23.67927675 -23.690622 0.005672626415 0.0007986783077 0.0008390017878 1.383930455e-05
108 2 36.33025646 -23.68714468 -23.688764 0.0008096599911 0.0008354959986 0.0008910185183 1.950545086e-05 108 2 36.33025646 -23.68714468 -23.688764 0.0008096596348 0.0008354959994 0.0008910185183 1.950545073e-05
109 2 36.44122368 -23.68556667 -23.690011 0.00222216729 0.0005839138323 0.0006194287691 9.095263314e-06 109 2 36.44122368 -23.68556667 -23.690011 0.002222166915 0.0005839138329 0.0006194287691 9.095263256e-06
110 2 36.25348342 -23.68799518 -23.687696 0.0001495913818 0.001029561916 0.001087589996 2.368346966e-05 110 2 36.25348342 -23.68799518 -23.687696 0.0001495917205 0.001029561919 0.001087589996 2.368346819e-05
111 2 36.69693588 -23.68052902 -23.691019 0.005244991181 0.0008045111687 0.0008540035129 1.660792232e-05 111 2 36.69693588 -23.68052902 -23.691019 0.005244990763 0.0008045111684 0.0008540035129 1.660792245e-05
112 2 36.3425194 -23.68713615 -23.689025 0.0009444245728 6.048393361e-07 0 2.3918647e-07 112 2 36.3425194 -23.68713615 -23.689025 0.0009444242204 6.048393422e-07 0 2.391864739e-07
113 2 36.51656499 -23.68385666 -23.689952 0.003047670036 6.637963373e-07 0 2.603475876e-07 113 2 36.51656499 -23.68385666 -23.689952 0.003047669619 6.637963301e-07 0 2.603475835e-07
114 2 36.71447816 -23.68006157 -23.69061 0.005274216636 0.0008035446127 0.0008580011655 1.851139758e-05 114 2 36.71447816 -23.68006157 -23.69061 0.005274216197 0.0008035446124 0.0008580011655 1.851139775e-05
115 2 36.62519495 -23.68220128 -23.690595 0.004196860813 0.0008113491549 0.0008680069124 1.944419944e-05 115 2 36.62519495 -23.68220128 -23.690595 0.004196860391 0.0008113491541 0.0008680069124 1.944419979e-05
116 2 36.80154127 -23.67766382 -23.690231 0.006283591172 0.0005612910418 0.0005925892338 9.23512219e-06 116 2 36.80154127 -23.67766382 -23.690231 0.006283590712 0.0005612910408 0.0005925892338 9.235122707e-06
117 2 36.77742539 -23.67845523 -23.690469 0.006006885092 0.0007980880242 0.0008500294113 1.880028262e-05 117 2 36.77742539 -23.67845523 -23.690469 0.006006884644 0.0007980880228 0.0008500294113 1.88002833e-05
118 2 36.50183296 -23.68462479 -23.690482 0.002928604643 0.0008206653143 0.0008740102974 1.862862485e-05 118 2 36.50183296 -23.68462479 -23.690482 0.002928604258 0.0008206653147 0.0008740102974 1.862862483e-05
119 2 36.93568763 -23.67391526 -23.689613 0.007848868449 0.0007836859569 0.0008320192305 1.723468517e-05 119 2 36.93568763 -23.67391526 -23.689613 0.007848867984 0.0007836859568 0.0008320192305 1.723468539e-05
120 2 36.23289183 -23.68838681 -23.687426 0.0004804044944 0.001032041794 0.00109577735 2.600453986e-05 120 2 36.23289183 -23.68838681 -23.687426 0.0004804048231 0.001032041797 0.00109577735 2.600453853e-05
121 2 36.44295904 -23.68519521 -23.689562 0.002183395559 0.0005844757151 0.0006265237426 1.128889677e-05 121 2 36.44295904 -23.68519521 -23.689562 0.002183395162 0.0005844757167 0.0006265237426 1.128889659e-05
122 2 36.59751671 -23.68271637 -23.6904 0.003841815909 3.610825148e-07 0 1.466586793e-07 122 2 36.59751671 -23.68271637 -23.6904 0.003841815485 3.610825174e-07 0 1.4665868e-07
123 2 36.76766724 -23.67885647 -23.690561 0.005852265419 0.0005645533899 0.0005982273815 8.625051768e-06 123 2 36.76766724 -23.67885647 -23.690561 0.005852264977 0.0005645533896 0.0005982273815 8.625051998e-06
124 2 37.00025894 -23.67207453 -23.689107 0.0085162343 0.0007781106619 0.0008180073349 1.390580378e-05 124 2 37.00025894 -23.67207453 -23.689107 0.008516233835 0.0007781106616 0.0008180073349 1.390580399e-05
125 2 36.58722353 -23.68265657 -23.690145 0.003744216713 0.000815913767 0.0008740766557 2.136045634e-05 125 2 36.58722353 -23.68265657 -23.690145 0.00374421628 0.0008159137665 0.0008740766557 2.136045675e-05
126 2 36.79405605 -23.67803714 -23.690482 0.006222430739 0.000563070202 0.0005939983165 8.853542565e-06 126 2 36.79405605 -23.67803714 -23.690482 0.006222430293 0.0005630702013 0.0005939983165 8.85354297e-06
127 2 36.45320348 -23.68530353 -23.689864 0.002280236753 0.0008267100983 0.0008860124153 2.061923928e-05 127 2 36.45320348 -23.68530353 -23.689864 0.002280236365 0.0008267100988 0.0008860124153 2.061923922e-05
# Elastic_FCC.xyz # Elastic_FCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error config # atoms volume energy DFT energy energy error force DFT force force error
128 4 74.14589882 -46.45131085 -46.437936 0.003343712064 0.0008256457199 0.001265949446 0.0001479290109 128 4 74.14589882 -46.45131085 -46.437936 0.003343711499 0.0008256456522 0.001265949446 0.0001479290162
129 4 74.26852111 -46.45483689 -46.438504 0.004083223321 0.0008748834584 0.001492549497 0.00016699606 129 4 74.26852111 -46.45483689 -46.438504 0.00408322283 0.0008748833702 0.001492549497 0.0001669960806
130 4 74.05957274 -46.44875622 -46.436378 0.00309455541 0.0005424812049 0.000810592376 0.000101580849 130 4 74.05957274 -46.44875622 -46.436378 0.00309455485 0.0005424811735 0.000810592376 0.0001015808542
131 4 74.30647158 -46.45520792 -46.441551 0.003414228955 0.001024641091 0.001283675193 8.610019891e-05 131 4 74.30647158 -46.45520791 -46.441551 0.003414228451 0.001024641 0.001283675193 8.610021967e-05
132 4 73.40902276 -46.4265266 -46.416957 0.002392400689 0.0008639838485 0.001186145859 9.385947194e-05 132 4 73.40902276 -46.4265266 -46.416957 0.002392400067 0.0008639837782 0.001186145859 9.385948781e-05
133 4 74.1804881 -46.45258342 -46.440495 0.003022105394 0.0008837693943 0.001212440514 7.547051692e-05 133 4 74.1804881 -46.45258342 -46.440495 0.003022104862 0.0008837693055 0.001212440514 7.54705377e-05
134 4 74.17596744 -46.45191353 -46.437972 0.003485383709 0.001290912736 0.002358226452 0.0002715207183 134 4 74.17596744 -46.45191353 -46.437972 0.00348538317 0.001290912634 0.002358226452 0.0002715207448
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216 4 74.2021224 -46.45267242 -46.438768 0.003476106066 0.0009790326203 0.001098285027 5.900682531e-05 216 4 74.2021224 -46.45267242 -46.438768 0.003476105557 0.0009790325482 0.001098285027 5.900684038e-05
217 4 74.20389194 -46.45287405 -46.440254 0.003155011558 0.000544022295 0.0006069892915 4.917760279e-05 217 4 74.20389194 -46.45287404 -46.440254 0.003155011025 0.0005440222637 0.0006069892915 4.917760806e-05
218 4 73.66782167 -46.43682196 -46.42286 0.003490490768 0.0005521691626 0.0007365242698 6.657586229e-05 218 4 73.66782167 -46.43682196 -46.42286 0.003490490208 0.0005521691303 0.0007365242698 6.657586723e-05
219 4 73.46349993 -46.42843317 -46.418078 0.002588793565 0.001215695581 0.002028412187 0.0002117690018 219 4 73.46349993 -46.42843317 -46.418078 0.002588792975 0.001215695483 0.002028412187 0.0002117690174
220 4 74.30307454 -46.4550988 -46.440513 0.003646449145 0.0008205758242 0.001158189967 0.0001100363351 220 4 74.30307454 -46.45509879 -46.440513 0.003646448628 0.0008205757569 0.001158189967 0.000110036346
221 4 73.21819832 -46.41838059 -46.409824 0.002139146493 0.000869266422 0.001759573812 0.0002125030798 221 4 73.21819832 -46.41838058 -46.409824 0.002139145869 0.000869266353 0.001759573812 0.0002125030952
222 4 74.35772636 -46.45658501 -46.440329 0.004064003571 0.0006179175895 0.0009534044263 8.737056687e-05 222 4 74.35772636 -46.45658501 -46.440329 0.004064003047 0.0006179175264 0.0009534044263 8.737057714e-05
223 4 74.17615527 -46.45177345 -46.43773 0.003510863227 0.0007631782432 0.000926180328 6.446678544e-05 223 4 74.17615527 -46.45177345 -46.43773 0.003510862689 0.0007631781991 0.000926180328 6.446679043e-05
224 4 73.43860935 -46.42775851 -46.416525 0.002808376504 0.0006623120602 0.0007573664899 4.251238593e-05 224 4 73.43860935 -46.4277585 -46.416525 0.002808375906 0.0006623119965 0.0007573664899 4.251239635e-05
225 4 74.31356506 -46.45553467 -46.440293 0.003810417423 0.0008201865047 0.0007725386722 1.244768931e-05 225 4 74.31356506 -46.45553467 -46.440293 0.003810416894 0.0008201864367 0.0007725386722 1.244767351e-05
226 4 74.25452523 -46.45450407 -46.43839 0.004028516496 0.0006244313724 0.0005612022808 1.898089464e-05 226 4 74.25452523 -46.45450406 -46.43839 0.004028515986 0.000624431309 0.0005612022808 1.898088401e-05
227 4 74.27331932 -46.45546024 -46.438916 0.004136061164 0.0008098610529 0.001650878554 0.0001889274542 227 4 74.27331932 -46.45546024 -46.438916 0.004136060657 0.0008098609869 0.001650878554 0.0001889274693
# GSF_110.xyz # GSF_110.xyz
config # atoms volume energy DFT energy energy error force DFT force force error config # atoms volume energy DFT energy energy error force DFT force force error
228 24 828.0362386 -278.841059 -279.068761 0.009487584525 2.72614833 1.756353161 0.06344242408 228 24 828.0362386 -278.8410589 -279.068761 0.009487586046 2.726148177 1.756353161 0.06344241374
229 24 828.0362386 -280.0438878 -279.784296 0.01081632666 1.025836721 0.9057668891 0.03431923951 229 24 828.0362386 -280.0438878 -279.784296 0.01081632552 1.025836691 0.9057668891 0.03431923408
230 24 828.0362386 -280.1389453 -279.901657 0.009887012289 0.3820871277 0.001565946359 0.02063932785 230 24 828.0362386 -280.1389453 -279.901657 0.009887011104 0.3820870056 0.001565946359 0.02063932212
231 24 828.0362386 -279.7578636 -279.584238 0.007234401488 1.64648385 1.035572248 0.0631725447 231 24 828.0362386 -279.7578636 -279.584238 0.007234400289 1.646483877 1.035572248 0.06317254006
232 24 828.0362386 -280.0438906 -279.784283 0.01081698239 1.025825727 0.9056396189 0.03433378444 232 24 828.0362386 -280.0438905 -279.784283 0.01081698125 1.025825697 0.9056396189 0.03433377902
233 24 828.0362386 -279.2779929 -279.302158 0.001006878324 2.597392679 1.771965137 0.07498220005 233 24 828.0362386 -279.2779929 -279.302158 0.001006879708 2.597392642 1.771965137 0.07498219236
234 24 828.0362386 -279.7119341 -279.55564 0.006512253793 2.085996291 1.405626506 0.06414554104 234 24 828.0362386 -279.7119341 -279.55564 0.006512252548 2.085996302 1.405626506 0.06414553539
235 24 828.0362386 -279.1342145 -279.246939 0.0046968562 1.71457265 0.4813964151 0.09091187564 235 24 828.0362386 -279.1342144 -279.246939 0.004696857796 1.7145726 0.4813964151 0.09091186796
236 24 828.0362386 -279.2779974 -279.302157 0.001006648695 2.597391427 1.771953347 0.07498197786 236 24 828.0362386 -279.2779974 -279.302157 0.001006650079 2.59739139 1.771953347 0.07498197018
237 24 828.0362386 -279.1342234 -279.246935 0.004696314982 1.714140478 0.4809484798 0.09087970171 237 24 828.0362386 -279.1342234 -279.246935 0.004696316576 1.714140427 0.4809484798 0.09087969403
238 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173916 0.01060549839 0.02057247804 238 24 828.0362386 -280.1388645 -279.896025 0.01011831143 0.3833172699 0.01060549839 0.0205724723
239 24 828.0362386 -279.7581378 -279.584237 0.007245867803 1.645952076 1.035836121 0.06318595996 239 24 828.0362386 -279.7581378 -279.584237 0.007245866604 1.645952103 1.035836121 0.06318595533
240 24 828.0362386 -278.9562357 -279.124427 0.007007970806 2.699607312 1.809545887 0.07438805388 240 24 828.0362386 -278.9562357 -279.124427 0.007007972259 2.699607205 1.809545887 0.07438804482
241 24 828.0362386 -279.4052861 -279.379366 0.001080005822 1.874556379 0.8982692706 0.08646597374 241 24 828.0362386 -279.4052861 -279.379366 0.00108000439 1.874556392 0.8982692706 0.08646596743
242 24 828.0362386 -279.4051598 -279.37937 0.001074576375 1.874858015 0.898081355 0.08649972049 242 24 828.0362386 -279.4051598 -279.37937 0.001074574944 1.874858028 0.898081355 0.08649971418
243 24 828.0362386 -278.9562335 -279.124427 0.007008064278 2.69960878 1.809523374 0.07438948099 243 24 828.0362386 -278.9562334 -279.124427 0.007008065732 2.699608673 1.809523374 0.07438947193
244 24 828.0362386 -280.1389453 -279.901657 0.009887012288 0.3820871302 0.001570374478 0.02063719036 244 24 828.0362386 -280.1389453 -279.901657 0.009887011104 0.382087008 0.001570374478 0.02063718463
245 24 828.0362386 -280.0482206 -279.79264 0.01064919009 0.9069086412 0.8392614852 0.03243660465 245 24 828.0362386 -280.0482205 -279.79264 0.01064918897 0.9069086057 0.8392614852 0.03243659951
246 24 828.0362386 -280.1388645 -279.896025 0.01011831262 0.3833173892 0.01060243293 0.02057250605 246 24 828.0362386 -280.1388645 -279.896025 0.01011831143 0.3833172675 0.01060243293 0.02057250032
247 24 828.0362386 -279.0366629 -279.206496 0.007076380652 1.638514504 0.005326518563 0.08048169608 247 24 828.0362386 -279.0366628 -279.206496 0.007076382361 1.638514407 0.005326518563 0.08048168704
248 24 828.0362386 -279.7119391 -279.55564 0.006512462147 2.085987982 1.4056319 0.06414587415 248 24 828.0362386 -279.7119391 -279.55564 0.006512460902 2.085987992 1.4056319 0.06414586851
249 24 828.0362386 -280.0482407 -279.79264 0.0106500307 0.9067923341 0.8392625708 0.03242814737 249 24 828.0362386 -280.0482407 -279.79264 0.01065002958 0.9067922986 0.8392625708 0.03242814224
# GSF_112.xyz # GSF_112.xyz
config # atoms volume energy DFT energy energy error force DFT force force error config # atoms volume energy DFT energy energy error force DFT force force error
250 30 1075.650827 -344.9605862 -345.175835 0.007174959837 2.758670887 1.057395322 0.1516335514 250 30 1075.650827 -344.9605863 -345.175835 0.007174958242 2.758670703 1.057395322 0.1516335449
251 30 1075.650827 -346.7372372 -346.361714 0.01251743884 1.674795443 1.220284939 0.09596890025 251 30 1075.650827 -346.7372372 -346.361714 0.01251744041 1.674795336 1.220284939 0.09596889278
252 30 1075.650827 -346.1686185 -345.795524 0.0124364846 2.551456269 2.112860875 0.10755288 252 30 1075.650827 -346.1686186 -345.795524 0.0124364868 2.551456187 2.112860875 0.1075528655
253 30 1075.650827 -344.7305027 -345.164602 0.01446997792 3.364761799 1.765832199 0.1653996186 253 30 1075.650827 -344.7305027 -345.164602 0.01446997708 3.364761651 1.765832199 0.1653996104
254 30 1075.650827 -346.8954513 -346.593523 0.01006427501 1.339499116 0.01148867129 0.08728300098 254 30 1075.650827 -346.8954513 -346.593523 0.01006427628 1.339499001 0.01148867129 0.08728299447
255 30 1075.650827 -346.7069529 -346.396186 0.01035889573 1.846653973 0.9954683928 0.0997929511 255 30 1075.650827 -346.7069529 -346.396186 0.01035889705 1.846653887 0.9954683928 0.09979294451
256 30 1075.650827 -344.9126927 -345.319406 0.01355711079 3.783666896 1.772040852 0.183536504 256 30 1075.650827 -344.9126927 -345.319406 0.01355711006 3.783666815 1.772040852 0.1835364962
257 30 1075.650827 -345.4584504 -345.594794 0.004544785997 3.694055476 1.516014157 0.1747792949 257 30 1075.650827 -345.4584504 -345.594794 0.004544785139 3.694055398 1.516014157 0.1747792869
258 30 1075.650827 -346.1486771 -345.98566 0.005433902737 2.934925448 1.406252265 0.1397537989 258 30 1075.650827 -346.1486771 -345.98566 0.005433903845 2.934925394 1.406252265 0.1397537934
259 30 1075.650827 -345.5181007 -345.383994 0.004470222189 2.558293533 0.963574308 0.1353120364 259 30 1075.650827 -345.5181007 -345.383994 0.00447022439 2.558293398 0.963574308 0.1353120293
260 30 1075.650827 -346.895074 -346.582564 0.0104170008 1.340303189 0.0126740587 0.08735504366 260 30 1075.650827 -346.8950741 -346.582564 0.01041700207 1.340303074 0.0126740587 0.08735503715
261 30 1075.650827 -345.1232455 -345.452139 0.01096311785 4.843836486 2.787719406 0.1587318223 261 30 1075.650827 -345.1232455 -345.452139 0.01096311715 4.843836394 2.787719406 0.158731815
262 30 1075.650827 -346.8954616 -346.593523 0.01006462081 1.339471698 0.01148834 0.08728175903 262 30 1075.650827 -346.8954617 -346.593523 0.01006462208 1.339471584 0.01148834 0.08728175252
263 30 1075.650827 -345.3878123 -345.281949 0.00352877514 3.043883494 1.873142686 0.1266226476 263 30 1075.650827 -345.3878123 -345.281949 0.003528777779 3.04388336 1.873142686 0.1266226401
264 30 1075.650827 -346.0211337 -345.928661 0.003082421722 3.704012513 2.100874472 0.1385926707 264 30 1075.650827 -346.0211337 -345.928661 0.003082422836 3.704012447 2.100874472 0.1385926656
265 30 1075.650827 -344.4666474 -345.111657 0.021500321 5.06094108 3.358068319 0.1556709809 265 30 1075.650827 -344.4666474 -345.111657 0.0215003205 5.060940978 3.358068319 0.1556709723
266 30 1075.650827 -346.7313839 -346.367123 0.01214203028 1.743704873 1.335797131 0.09640035849 266 30 1075.650827 -346.731384 -346.367123 0.01214203185 1.743704774 1.335797131 0.0964003512
267 30 1075.650827 -346.8950084 -346.582565 0.01041477963 1.340257775 0.01254743735 0.08735401526 267 30 1075.650827 -346.8950084 -346.582565 0.0104147809 1.34025766 0.01254743735 0.08735400875
268 30 1075.650827 -344.3283906 -344.91356 0.01950564676 4.516603813 3.441834403 0.1385132972 268 30 1075.650827 -344.3283906 -344.91356 0.01950564575 4.516603649 3.441834403 0.1385132929
269 30 1075.650827 -346.2085632 -345.836703 0.01239534037 2.265804505 1.608769148 0.1081261351 269 30 1075.650827 -346.2085633 -345.836703 0.01239534254 2.265804409 1.608769148 0.108126121
270 30 1075.650827 -344.700705 -344.984307 0.00945340055 3.625655523 2.542628782 0.1276641401 270 30 1075.650827 -344.700705 -344.984307 0.009453398382 3.625655349 2.542628782 0.1276641348
271 30 1075.650827 -346.7005544 -346.393931 0.01022078085 2.065166533 1.211680725 0.1018842139 271 30 1075.650827 -346.7005545 -346.393931 0.01022078221 2.065166442 1.211680725 0.1018842071
# Liquid.xyz # Liquid.xyz
config # atoms volume energy DFT energy energy error force DFT force force error config # atoms volume energy DFT energy energy error force DFT force force error
272 100 2002.996789 -1105.503318 -1105.601723 0.0009840494819 33.67286931 31.39853886 0.5196524452 272 100 2002.996789 -1105.503318 -1105.601723 0.0009840495195 33.67286942 31.39853886 0.5196524511
273 100 2002.996789 -1100.916702 -1099.673012 0.01243690338 34.89744975 32.03167218 0.5697884714 273 100 2002.996789 -1100.916702 -1099.673012 0.01243689799 34.89745034 32.03167218 0.569788481
274 100 2002.996789 -1125.248108 -1121.31506 0.0393304842 23.10428082 20.81076453 0.4236223838 274 100 2002.996789 -1125.248108 -1121.31506 0.03933048075 23.1042808 20.81076453 0.4236223924
# Surface.xyz # Surface.xyz
config # atoms volume energy DFT energy energy error force DFT force force error config # atoms volume energy DFT energy energy error force DFT force force error
275 24 828.0362197 -280.1388649 -279.911828 0.009459871579 0.3833166854 0.002753093533 0.02099588504 275 24 828.0362197 -280.1388649 -279.911828 0.009459870394 0.3833165637 0.002753093533 0.0209958793
276 48 1756.536679 -551.9765069 -555.359452 0.07047802342 5.695770456 0.003020630398 0.1710474837 276 48 1756.536679 -551.9765065 -555.359452 0.07047803038 5.695770431 0.003020630398 0.1710474815
277 40 1394.433693 -457.8965908 -459.216162 0.03298928103 6.476050258 5.0461364 0.1141155334 277 40 1394.433693 -457.8965908 -459.216162 0.03298927919 6.47605009 5.0461364 0.1141155284
278 40 1394.433693 -459.4317425 -461.144076 0.04280833672 2.948762274 0.005582740008 0.1122771175 278 40 1394.433693 -459.4317427 -461.144076 0.04280833158 2.948762022 0.005582740008 0.1122771088
279 24 828.0362197 -279.9357878 -279.635146 0.01252674305 2.282528657 1.288799837 0.04892859515 279 24 828.0362197 -279.9357878 -279.635146 0.01252674323 2.282528363 1.288799837 0.0489285834
280 30 1075.65076 -346.8954518 -346.592525 0.01009755978 1.339498644 0.008446203407 0.08713648041 280 30 1075.65076 -346.8954518 -346.592525 0.01009756105 1.339498529 0.008446203407 0.08713647389
281 30 1075.65076 -345.7511061 -345.744506 0.0002200020602 4.894457811 3.124961367 0.1246204548 281 30 1075.65076 -345.7511061 -345.744506 0.0002200037964 4.894457614 3.124961367 0.1246204459
# Volume_A15.xyz # Volume_A15.xyz
config # atoms volume energy DFT energy energy error force DFT force force error config # atoms volume energy DFT energy energy error force DFT force force error
282 8 300.763 -66.50302875 -66.990732 0.06096290654 2.070805005e-14 0 3.631153386e-15 282 8 300.763 -66.50302875 -66.990732 0.06096290674 1.941277332e-14 0 3.37325783e-15
283 8 97.336 -72.7500097 -72.957807 0.0259746619 1.511672159e-13 0 2.34376219e-14 283 8 97.336 -72.75000964 -72.957807 0.0259746695 1.351006698e-13 0 2.177344384e-14
284 8 140.608 -94.15533159 -94.145745 0.001198324285 4.305382145e-14 0 7.202015931e-15 284 8 140.608 -94.15533163 -94.145745 0.001198328985 4.044529328e-14 0 6.693247629e-15
285 8 148.877 -94.40707976 -94.554682 0.01845027963 6.136765249e-14 0 9.639893091e-15 285 8 148.877 -94.40707977 -94.554682 0.01845027858 6.513916874e-14 0 1.052717644e-14
286 8 103.823 -79.45083183 -79.438363 0.001558603801 1.609809698e-13 0 2.60299852e-14 286 8 103.823 -79.45083178 -79.438363 0.001558598047 1.722214314e-13 0 2.77785865e-14
287 8 287.496 -69.43914663 -69.627817 0.02358379567 1.679738342e-14 0 2.405958061e-15 287 8 287.496 -69.43914664 -69.627817 0.02358379473 1.869801108e-14 0 2.486725909e-15
288 8 226.981 -83.07759075 -82.604907 0.05908546842 1.915338855e-14 0 3.19969428e-15 288 8 226.981 -83.07759076 -82.604907 0.05908546939 1.580586786e-14 0 2.506150792e-15
289 8 64 14.38834338 14.89048 0.06276707694 2.845182834e-13 0 4.143528619e-14 289 8 64 14.38834339 14.89048 0.06276707625 3.142551462e-13 0 4.611672661e-14
290 8 157.464 -94.12106502 -94.367599 0.03081674698 5.687176521e-14 0 8.093288733e-15 290 8 157.464 -94.121065 -94.367599 0.03081674996 4.627906691e-14 0 7.060581015e-15
291 8 195.112 -89.39236137 -89.248227 0.01801679589 1.96773723e-14 0 2.981507011e-15 291 8 195.112 -89.39236133 -89.248227 0.01801679107 2.992297744e-14 0 4.401789389e-15
292 8 205.379 -87.50415026 -87.211997 0.03651915708 1.790014153e-14 0 2.869444878e-15 292 8 205.379 -87.50415023 -87.211997 0.03651915426 2.29993221e-14 0 3.752044138e-15
293 8 166.375 -93.42125042 -93.66897 0.03096494702 3.451919285e-14 0 5.078779068e-15 293 8 166.375 -93.42125038 -93.66897 0.03096495278 2.907694533e-14 0 4.724788551e-15
294 8 68.921 -8.019333013 -7.989166 0.00377087664 3.170493305e-13 0 5.512970871e-14 294 8 68.921 -8.019333034 -7.989166 0.003770879216 3.356694228e-13 0 6.09434176e-14
295 8 216 -85.39060669 -84.982834 0.05097158636 1.480632601e-14 0 2.551713885e-15 295 8 216 -85.39060668 -84.982834 0.0509715856 9.263122354e-15 0 1.424782104e-15
296 8 175.616 -92.37850184 -92.536373 0.0197338953 4.210923433e-14 0 7.366403503e-15 296 8 175.616 -92.37850178 -92.536373 0.01973390211 3.567976799e-14 0 6.038472675e-15
297 8 74.088 -26.52314908 -26.77612 0.03162136555 2.834024822e-13 0 4.449131336e-14 297 8 74.088 -26.52314912 -26.77612 0.03162135966 2.830510779e-13 0 4.116147259e-14
298 8 250.047 -77.95455872 -77.544107 0.05130646502 1.025536434e-14 0 1.6376226e-15 298 8 250.047 -77.95455874 -77.544107 0.05130646772 1.722828231e-14 0 2.531351199e-15
299 8 238.328 -80.59031989 -80.114217 0.05951286173 2.062607247e-14 0 3.232026083e-15 299 8 238.328 -80.59031991 -80.114217 0.05951286389 1.790178605e-14 0 2.961270842e-15
300 8 79.507 -41.81723351 -42.143041 0.04072593647 1.873388141e-13 0 3.220411762e-14 300 8 79.507 -41.81723354 -42.143041 0.04072593188 2.017987815e-13 0 3.254206583e-14
301 8 185.193 -91.02736747 -91.040671 0.001662941488 2.121249823e-14 0 3.546388897e-15 301 8 185.193 -91.02736742 -91.040671 0.001662947812 2.413722535e-14 0 4.098218376e-15
302 8 110.592 -84.779921 -84.499231 0.0350862494 6.310661738e-14 0 1.028675525e-14 302 8 110.592 -84.77992099 -84.499231 0.035086249 6.257383276e-14 0 9.730565054e-15
303 8 328.509 -60.69292471 -61.825173 0.1415310366 2.084564541e-14 0 3.412598138e-15 303 8 328.509 -60.69292469 -61.825173 0.1415310384 2.336487667e-14 0 4.192320181e-15
304 8 125 -91.53133046 -91.156873 0.04680718267 4.773938494e-14 0 7.628169861e-15 304 8 125 -91.53133052 -91.156873 0.04680718995 4.580314378e-14 0 7.417918736e-15
305 8 85.184 -54.31160005 -54.658744 0.04339299433 2.310159953e-13 0 3.878047002e-14 305 8 85.184 -54.31160005 -54.658744 0.04339299436 2.081820808e-13 0 3.494754179e-14
306 8 274.625 -72.3485476 -72.277255 0.008911575333 4.228157489e-15 0 7.178394468e-16 306 8 274.625 -72.34854762 -72.277255 0.008911577286 3.722472678e-15 0 6.21411631e-16
307 8 262.144 -75.1975391 -74.923334 0.03427563809 6.697991002e-15 0 1.186384096e-15 307 8 262.144 -75.19753913 -74.923334 0.03427564069 1.368884593e-14 0 2.258168709e-15
308 8 91.125 -64.47776052 -64.798066 0.04003818449 1.200414571e-13 0 2.078500884e-14 308 8 91.125 -64.47776048 -64.798066 0.04003818964 1.208370656e-13 0 1.995060684e-14
309 8 132.651 -93.23477035 -93.048342 0.02330354336 5.474054227e-14 0 9.286802922e-15 309 8 132.651 -93.2347704 -93.048342 0.02330355033 5.798970328e-14 0 9.670321353e-15
310 8 314.432 -63.57553771 -64.38702 0.1014352867 4.52512488e-15 0 7.37955468e-16 310 8 314.432 -63.5755377 -64.38702 0.1014352879 7.556804155e-15 0 1.29652209e-15
311 8 117.649 -88.79067691 -88.352871 0.05472573815 7.294269496e-14 0 1.208396102e-14 311 8 117.649 -88.79067694 -88.352871 0.05472574302 7.470145864e-14 0 1.29226998e-14
# Volume_BCC.xyz # Volume_BCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error config # atoms volume energy DFT energy energy error force DFT force force error
312 2 74.088 -16.41904747 -16.763625 0.1722887642 6.280369835e-16 0 1.480297366e-16 312 2 74.088 -16.41904746 -16.763625 0.172288768 8.881784197e-16 0 2.960594732e-16
313 2 13.824 16.22924421 16.314145 0.04245039628 5.418579475e-13 0 1.921425981e-13 313 2 13.824 16.2292442 16.314145 0.04245040205 6.132313711e-13 0 2.290852693e-13
314 2 27 -21.21097711 -21.209071 0.0009530541749 1.406385731e-20 0 4.926438324e-21 314 2 27 -21.2109771 -21.209071 0.0009530502432 1.123466673e-14 0 3.552712694e-15
315 2 21.952 -15.82599793 -15.780524 0.02273696417 1.519568058e-13 0 5.939693182e-14 315 2 21.952 -15.82599793 -15.780524 0.02273696393 2.538428743e-13 0 1.020665034e-13
316 2 24.389 -19.01309058 -19.002205 0.005442788415 1.715070279e-14 0 7.001343949e-15 316 2 24.389 -19.01309058 -19.002205 0.005442789013 7.306210466e-15 0 2.50031477e-15
317 2 29.791 -22.67048777 -22.620568 0.0249598862 1.447213082e-14 0 5.773159728e-15 317 2 29.791 -22.67048776 -22.620568 0.02495988117 2.031435111e-14 0 8.215650382e-15
318 2 15.625 4.09580239 4.096885 0.000541304822 7.09075162e-14 0 2.460069185e-14 318 2 15.625 4.095802366 4.096885 0.0005413171271 6.359497134e-14 0 2.069640755e-14
319 2 10.648 56.21520102 56.26276 0.0237794897 5.714115892e-13 0 1.989103326e-13 319 2 10.648 56.21520101 56.26276 0.0237794968 6.137452342e-13 0 2.262703913e-13
320 2 46.656 -22.54194178 -22.585113 0.02158560863 5.178925639e-15 0 2.072416313e-15 320 2 46.656 -22.54194179 -22.585113 0.02158560454 1.006819876e-14 0 3.996802889e-15
321 2 50.653 -21.73865047 -21.795501 0.02842526716 1.776356839e-15 0 5.921189465e-16 321 2 50.653 -21.73865048 -21.795501 0.0284252602 1.776356839e-15 0 5.921189465e-16
322 2 12.167 33.26085584 33.110078 0.07538892226 1.853008459e-13 0 4.618527782e-14 322 2 12.167 33.26085588 33.110078 0.0753889407 1.720476052e-13 0 4.707345624e-14
323 2 54.872 -20.80030781 -20.885998 0.04284509578 4.945168153e-15 0 1.776356839e-15 323 2 54.872 -20.80030783 -20.885998 0.04284508708 1.538370149e-15 0 5.921189465e-16
324 2 39.304 -23.54386901 -23.601336 0.0287334932 4.615110447e-15 0 1.480297366e-15 324 2 39.304 -23.54386901 -23.601336 0.02873349282 4.528839094e-15 0 1.480297366e-15
325 2 42.875 -23.16144783 -23.207313 0.0229325837 1.256073967e-15 0 2.960594732e-16 325 2 42.875 -23.16144784 -23.207313 0.02293258231 2.082963029e-15 0 7.401486831e-16
326 2 59.319 -19.76694673 -19.898089 0.06557113644 3.38994561e-14 0 1.376676551e-14 326 2 59.319 -19.76694674 -19.898089 0.06557112796 4.389974022e-14 0 1.776356839e-14
327 2 32.768 -23.46365392 -23.405474 0.02908995949 1.404684427e-14 0 5.69914486e-15 327 2 32.768 -23.46365391 -23.405474 0.0290899572 1.331156944e-14 0 5.403085387e-15
328 2 17.576 -4.670020201 -4.781324 0.05565189926 7.497614828e-14 0 2.324066865e-14 328 2 17.576 -4.6700202 -4.781324 0.05565189983 4.987657631e-14 0 1.465494393e-14
329 2 64 -18.67254284 -18.864936 0.0961965785 8.881784197e-16 0 2.960594732e-16 329 2 64 -18.67254286 -18.864936 0.09619657243 8.881784197e-16 0 2.960594732e-16
330 2 68.921 -17.54726712 -17.813086 0.132909438 1.986027323e-15 0 5.921189465e-16 330 2 68.921 -17.54726713 -17.813086 0.1329094363 1.371024298e-15 0 4.440892099e-16
331 2 19.683 -11.12327166 -11.197201 0.03696466895 2.353149064e-14 0 8.474702421e-15 331 2 19.683 -11.12327165 -11.197201 0.03696467615 4.343228798e-14 0 1.539509261e-14
332 2 35.937 -23.68985458 -23.696705 0.003425209136 1.008776768e-14 0 2.664535259e-15 332 2 35.937 -23.68985458 -23.696705 0.003425208911 8.588276581e-15 0 2.812564996e-15
# Volume_FCC.xyz # Volume_FCC.xyz
config # atoms volume energy DFT energy energy error force DFT force force error config # atoms volume energy DFT energy energy error force DFT force force error
333 4 39.304 -19.04121552 -19.075994 0.008694620252 6.149369336e-14 0 1.428891727e-14 333 4 39.304 -19.04121551 -19.075994 0.008694621404 9.324046941e-14 0 2.550216982e-14
334 4 140.608 -35.2532829 -34.873619 0.09491597585 7.957989219e-17 0 1.134599802e-17 334 4 140.608 -35.2532829 -34.873619 0.09491597439 7.957989483e-17 0 1.134599845e-17
335 4 97.336 -43.9090385 -43.950003 0.01024112443 7.574797037e-15 0 1.788016838e-15 335 4 97.336 -43.90903851 -43.950003 0.01024112333 9.677895068e-15 0 2.24135791e-15
336 4 54.872 -41.05446227 -40.991909 0.01563831745 1.796862215e-14 0 4.435977049e-15 336 4 54.872 -41.05446227 -40.991909 0.01563831765 1.98280496e-14 0 4.875440329e-15
337 4 59.319 -43.40999789 -43.453929 0.01098277722 1.046405685e-13 0 2.961707847e-14 337 4 59.319 -43.40999789 -43.453929 0.01098277702 9.570074295e-14 0 2.719164593e-14
338 4 103.823 -42.63532355 -42.686077 0.01268836179 3.517805391e-15 0 6.656576249e-16 338 4 103.823 -42.63532355 -42.686077 0.01268836179 2.539930576e-15 0 4.806204543e-16
339 4 148.877 -33.58964547 -33.224653 0.09124811866 2.796922432e-17 0 3.296204697e-18 339 4 148.877 -33.58964546 -33.224653 0.09124811554 2.796923066e-17 0 3.296205444e-18
340 4 42.875 -26.84997559 -26.862709 0.003183352242 4.993644842e-14 0 1.246283169e-14 340 4 42.875 -26.8499756 -26.862709 0.003183350784 4.824942051e-14 0 1.148213469e-14
341 4 195.112 -25.57828561 -25.519883 0.01460065321 6.262788848e-18 0 7.380767439e-19 341 4 195.112 -25.5782856 -25.519883 0.01460065124 2.683808864e-16 0 5.477307421e-17
342 4 32.768 3.274215362 3.463071 0.04721390959 9.948372023e-14 0 2.374605142e-14 342 4 32.768 3.274215348 3.463071 0.04721391298 1.751484723e-13 0 4.608697683e-14
343 4 157.464 -31.91218765 -31.59595 0.07905941145 3.590442174e-17 0 4.231376681e-18 343 4 157.464 -31.91218763 -31.59595 0.07905940659 3.590442267e-17 0 4.231376791e-18
344 4 64 -45.05473725 -45.100466 0.01143218814 7.562525825e-15 0 1.666864843e-15 344 4 64 -45.05473725 -45.100466 0.01143218825 7.235555613e-15 0 1.620123306e-15
345 4 68.921 -46.04331303 -46.052258 0.00223624348 6.855212567e-15 0 1.378349022e-15 345 4 68.921 -46.04331302 -46.052258 0.002236244179 5.893206675e-15 0 1.299708229e-15
346 4 166.375 -30.24680982 -30.001189 0.06140520551 2.79275228e-16 0 5.521613788e-17 346 4 166.375 -30.2468098 -30.001189 0.06140519937 2.820758891e-16 0 5.580616674e-17
347 4 216 -22.95485573 -22.8504 0.0261139317 8.601683942e-17 0 1.387778781e-17 347 4 216 -22.95485577 -22.8504 0.02611394167 1.164554524e-16 0 2.312964635e-17
348 4 35.937 -9.215415972 -9.164691 0.01268124304 4.969532234e-14 0 1.263413564e-14 348 4 35.937 -9.215415964 -9.164691 0.01268124103 4.893101434e-14 0 1.156092005e-14
349 4 205.379 -24.20645976 -24.150343 0.01402919094 2.781506571e-18 0 3.27803693e-19 349 4 205.379 -24.20645978 -24.150343 0.01402919404 2.781506505e-18 0 3.278036852e-19
350 4 74.088 -46.44951294 -46.426795 0.005679485175 2.85713622e-15 0 6.197108218e-16 350 4 74.088 -46.44951294 -46.426795 0.005679484598 2.411816735e-15 0 4.763070257e-16
351 4 175.616 -28.6196086 -28.451145 0.04211589966 1.86333623e-14 0 5.371024787e-15 351 4 175.616 -28.61960857 -28.451145 0.04211589328 1.078338842e-14 0 3.09506759e-15
352 4 27 40.45415394 40.341566 0.02814698381 1.551476694e-13 0 3.460228053e-14 352 4 27 40.45415396 40.341566 0.02814698887 1.556900619e-13 0 3.789568123e-14
353 4 29.791 19.42166569 19.617912 0.04906157638 1.634591539e-13 0 3.962354174e-14 353 4 29.791 19.42166568 19.617912 0.04906157941 1.398773649e-13 0 3.335786504e-14
354 4 185.193 -27.05578107 -26.954384 0.02534926785 2.245157412e-16 0 3.780164124e-17 354 4 185.193 -27.05578105 -26.954384 0.02534926276 2.758936733e-16 0 5.630535877e-17
355 4 79.507 -46.36425383 -46.323696 0.01013945845 2.859655697e-15 0 5.273443409e-16 355 4 79.507 -46.36425384 -46.323696 0.01013945879 2.152124725e-15 0 4.437884935e-16
356 4 85.184 -45.86352273 -45.828947 0.008643931747 2.873384493e-14 0 8.068879454e-15 356 4 85.184 -45.86352273 -45.828947 0.008643933117 3.448840532e-14 0 9.539924949e-15
357 4 125 -38.44027502 -38.16029 0.06999625451 1.884407822e-15 0 4.441941036e-16 357 4 125 -38.44027502 -38.16029 0.06999625463 1.884407826e-15 0 4.44194105e-16
358 4 46.656 -32.9716863 -32.919741 0.01298632582 9.519985681e-14 0 2.466053981e-14 358 4 46.656 -32.97168631 -32.919741 0.01298632653 1.142146022e-13 0 2.894877625e-14
359 4 110.592 -41.29864314 -41.272675 0.006492034437 5.006706748e-14 0 1.431785829e-14 359 4 110.592 -41.29864314 -41.272675 0.006492033936 3.342024128e-14 0 9.358862094e-15
360 4 117.649 -39.91686354 -39.753322 0.04088538616 6.682640242e-15 0 1.556171529e-15 360 4 117.649 -39.91686354 -39.753322 0.04088538603 7.303704341e-15 0 1.704201263e-15
361 4 50.653 -37.65718146 -37.547435 0.02743661618 1.888595639e-14 0 4.827446313e-15 361 4 50.653 -37.65718147 -37.547435 0.02743661628 2.105764443e-14 0 5.292352205e-15
362 4 132.651 -36.87810682 -36.52595 0.08803920495 3.379801177e-17 0 3.983133886e-18 362 4 132.651 -36.87810682 -36.52595 0.08803920465 3.379802923e-17 0 3.983135944e-18
363 4 91.125 -45.01844386 -45.016087 0.0005892156793 6.396592464e-15 0 1.477601422e-15 363 4 91.125 -45.01844387 -45.016087 0.0005892174087 1.081458604e-14 0 2.513809578e-15

4
examples/PACKAGES/pod/Ta/in.pod.compute
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@ -37,10 +37,10 @@ compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta
# set up compute snap generating global array # set up compute snap generating global array
compute gdd all pod/gdd Ta_param.pod Ta_coefficients.pod Ta Ta compute gdd all pod/global Ta_param.pod Ta_coefficients.pod Ta Ta
#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector #fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector
compute ldd all pod/ldd Ta_param.pod Ta_coefficients.pod Ta Ta compute ldd all pod/local Ta_param.pod Ta_coefficients.pod Ta Ta
#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector #fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector
#dump mydump_ld all custom 1000 dump_ld id c_ld[*] #dump mydump_ld all custom 1000 dump_ld id c_ld[*]

119
examples/PACKAGES/pod/Ta/log.24June24.fitpod.g++.1 Normal file
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@ -0,0 +1,119 @@
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-179-g353121c942-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
fitpod Ta_param.pod Ta_data.pod
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Data File ****************
file format: extxyz
file extension: xyz
path to training data set: XYZ
path to test data set: XYZ
path to environment configuration set: XYZ
basename for output files: Ta
training fraction: 1
test fraction: 1
randomize training data set: 1
randomize test data set: 1
error analysis for training data set: 1
error analysis for test data set: 0
energy/force calculation for training data set: 0
energy/force calculation for test data set: 0
fitting weight for energy: 100
fitting weight for force: 1
fitting weight for stress: 0
save pod descriptors: 0
compute pod descriptors: 0
**************** End of Data File ****************
**************** Begin of Training Data Set ****************
---------------------------------------------------------------
data file | number of configurations | number of atoms
---------------------------------------------------------------
Displaced_A15.xyz | 9 | 576
Displaced_BCC.xyz | 9 | 486
Displaced_FCC.xyz | 9 | 432
Elastic_BCC.xyz | 100 | 200
Elastic_FCC.xyz | 100 | 400
GSF_110.xyz | 22 | 528
GSF_112.xyz | 22 | 660
Liquid.xyz | 3 | 300
Surface.xyz | 7 | 236
Volume_A15.xyz | 30 | 240
Volume_BCC.xyz | 21 | 42
Volume_FCC.xyz | 31 | 124
---------------------------------------------------------------
number of files: 12
number of configurations in all files: 363
number of atoms in all files: 4224
minimum number of atoms: 2
maximum number of atoms: 100
**************** End of Training Data Set ****************
**************** Begin of Memory Allocation ****************
maximum number of atoms in periodic domain: 100
maximum number of atoms in extended domain: 2700
maximum number of neighbors in extended domain: 270000
size of double memory: 232128
size of descriptor matrix: 32 x 32
**************** End of Memory Allocation ****************
**************** Begin of Least-Squares Fitting ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** Begin of Error Calculation ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set ****************
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797
Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375
Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585
Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020
Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178
GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638
GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553
Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300
Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034
Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000
Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012618 0.024806 0.125879 0.247229
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:00

293
examples/PACKAGES/pod/Ta/log.24June24.pod.compute.g++.1 Normal file
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@ -0,0 +1,293 @@
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-179-g353121c942-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Demonstrate bispectrum computes
# initialize simulation
variable nsteps index 0
variable nrep equal 2
variable a equal 2.0
units metal
# generate the box and atom positions using a BCC lattice
variable nx equal ${nrep}
variable nx equal 2
variable ny equal ${nrep}
variable ny equal 2
variable nz equal ${nrep}
variable nz equal 2
boundary p p p
atom_modify map hash
lattice bcc $a
lattice bcc 2
Lattice spacing in x,y,z = 2 2 2
region box block 0 ${nx} 0 ${ny} 0 ${nz}
region box block 0 2 0 ${ny} 0 ${nz}
region box block 0 2 0 2 0 ${nz}
region box block 0 2 0 2 0 2
create_box 2 box
Created orthogonal box = (0 0 0) to (4 4 4)
1 by 1 by 1 MPI processor grid
create_atoms 2 box
Created 16 atoms
using lattice units in orthogonal box = (0 0 0) to (4 4 4)
create_atoms CPU = 0.001 seconds
mass * 180.88
displace_atoms all random 0.1 0.1 0.1 123456
Displacing atoms ...
# set up dummy potential to satisfy cutoff
variable rcutfac equal 6.0
pair_style zero ${rcutfac}
pair_style zero 6
pair_coeff * *
# set up per-atom computes
compute ld all pod/atom Ta_param.pod Ta_coefficients.pod Ta Ta
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
compute dd all podd/atom Ta_param.pod Ta_coefficients.pod Ta Ta
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
# set up compute snap generating global array
compute gdd all pod/global Ta_param.pod Ta_coefficients.pod Ta Ta
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
#fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector
compute ldd all pod/local Ta_param.pod Ta_coefficients.pod Ta Ta
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************
**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************
#fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector
#dump mydump_ld all custom 1000 dump_ld id c_ld[*]
#dump mydump_dd all custom 1000 dump_dd id c_dd[*]
variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor
fix ldprint all print 1 "${sample_ld1}"
run ${nsteps}
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
WARNING: More than one compute pod (src/ML-POD/compute_pod_atom.cpp:87)
WARNING: More than one compute pod (src/ML-POD/compute_podd_atom.cpp:87)
WARNING: More than one compute pod (src/ML-POD/compute_pod_global.cpp:87)
WARNING: More than one compute pod (src/ML-POD/compute_pod_local.cpp:89)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8
ghost atom cutoff = 8
binsize = 4, bins = 1 1 1
5 neighbor lists, perpetual/occasional/extra = 1 4 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute pod/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(3) compute podd/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(4) compute pod/global, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(5) compute pod/local, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
0.344594831165384
Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 0 0 0 0
Loop time of 1.23e-06 on 1 procs for 0 steps with 16 atoms
243.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.23e-06 | | |100.00
Nlocal: 16 ave 16 max 16 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1984 ave 1984 max 1984 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4311 ave 4311 max 4311 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 8623 ave 8623 max 8623 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 8623
Ave neighs/atom = 538.9375
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

12
src/KOKKOS/pair_pod_kokkos.cpp
View File

@ -644,7 +644,7 @@ void PairPODKokkos<DeviceType>::NeighborList(t_pod_1d l_rij, t_pod_1i l_numij,
template<class DeviceType> template<class DeviceType>
void PairPODKokkos<DeviceType>::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, void PairPODKokkos<DeviceType>::radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz,
t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, t_pod_1d l_rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree,
int l_inversedegree, int l_nbesselpars, int l_ns, int Nij) int l_inversedegree, int l_nbesselpars, int Nij)
{ {
Kokkos::parallel_for("ComputeRadialBasis", Nij, KOKKOS_LAMBDA(int n) { Kokkos::parallel_for("ComputeRadialBasis", Nij, KOKKOS_LAMBDA(int n) {
double xij1 = l_rij(0+3*n); double xij1 = l_rij(0+3*n);
@ -1111,7 +1111,7 @@ void PairPODKokkos<DeviceType>::fourbodydesc(t_pod_1d d4, t_pod_1d l_sumU, t_po
template<class DeviceType> template<class DeviceType>
void PairPODKokkos<DeviceType>::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, void PairPODKokkos<DeviceType>::fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx,
t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz,
t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, t_pod_1d l_sumU, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4,
int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij) int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij)
{ {
int totalIterations = l_nrbf4 * Nij; int totalIterations = l_nrbf4 * Nij;
@ -1332,7 +1332,7 @@ void PairPODKokkos<DeviceType>::fourbody_forcecoeff(t_pod_1d fb4, t_pod_1d cb4,
template<class DeviceType> template<class DeviceType>
void PairPODKokkos<DeviceType>::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, void PairPODKokkos<DeviceType>::allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx,
t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz,
t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij) t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_K3, int Nij)
{ {
int totalIterations = l_nrbf3 * Nij; int totalIterations = l_nrbf3 * Nij;
Kokkos::parallel_for("allbody_forces", totalIterations, KOKKOS_LAMBDA(int idx) { Kokkos::parallel_for("allbody_forces", totalIterations, KOKKOS_LAMBDA(int idx) {
@ -1419,7 +1419,7 @@ void PairPODKokkos<DeviceType>::blockatom_base_descriptors(t_pod_1d bd, int Ni,
begin = std::chrono::high_resolution_clock::now(); begin = std::chrono::high_resolution_clock::now();
radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax, radialbasis(abf, abfx, abfy, abfz, rij, besselparams, rin, rmax,
besseldegree, inversedegree, nbesselpars, ns, Nij); besseldegree, inversedegree, nbesselpars, Nij);
Kokkos::fence(); Kokkos::fence();
end = std::chrono::high_resolution_clock::now(); end = std::chrono::high_resolution_clock::now();
comptime[10] += std::chrono::duration_cast<std::chrono::nanoseconds>(end-begin).count()/1e6; comptime[10] += std::chrono::duration_cast<std::chrono::nanoseconds>(end-begin).count()/1e6;
@ -1687,7 +1687,7 @@ void PairPODKokkos<DeviceType>::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_
if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU, if ((nl4 > 0) && (Nij>2)) fourbody_forcecoeff(forcecoeff, cb4, sumU,
pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni); pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni);
if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, if ((nl3 > 0) && (Nij>1)) allbody_forces(l_fij, forcecoeff, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz,
idxi, tj, nelements, nrbf3, nabf3, K3, Nij); idxi, tj, nelements, nrbf3, K3, Nij);
// begin = std::chrono::high_resolution_clock::now(); // begin = std::chrono::high_resolution_clock::now();
// if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, // if ((nl3 > 0) && (Nij>1)) threebody_forces(l_fij, cb3, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU,
@ -1698,7 +1698,7 @@ void PairPODKokkos<DeviceType>::blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_
// //
// begin = std::chrono::high_resolution_clock::now(); // begin = std::chrono::high_resolution_clock::now();
// if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj, // if ((nl4 > 0) && (Nij>2)) fourbody_forces(l_fij, cb4, rbf, rbfx, rbfy, rbfz, abf, abfx, abfy, abfz, sumU, idxi, tj,
// pa4, pb4, pc4, elemindex, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij); // pa4, pb4, pc4, nelements, nrbf3, nrbf4, nabf4, K3, Q4, Ni, Nij);
// Kokkos::fence(); // Kokkos::fence();
// end = std::chrono::high_resolution_clock::now(); // end = std::chrono::high_resolution_clock::now();
// comptime[9] += std::chrono::duration_cast<std::chrono::nanoseconds>(end-begin).count()/1e6; // comptime[9] += std::chrono::duration_cast<std::chrono::nanoseconds>(end-begin).count()/1e6;

6
src/KOKKOS/pair_pod_kokkos.h
View File

@ -168,7 +168,7 @@ class PairPODKokkos : public PairPOD {
void radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz, void radialbasis(t_pod_1d rbft, t_pod_1d rbftx, t_pod_1d rbfty, t_pod_1d rbftz,
t_pod_1d rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree, t_pod_1d rij, t_pod_1d l_besselparams, double l_rin, double l_rmax, int l_besseldegree,
int l_inversedegree, int l_nbesselpars, int l_ns, int Nij); int l_inversedegree, int l_nbesselpars, int Nij);
void matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2); void matrixMultiply(t_pod_1d a, t_pod_1d b, t_pod_1d c, int r1, int c1, int c2);
@ -202,7 +202,7 @@ class PairPODKokkos : public PairPOD {
int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij); int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Ni, int Nij);
void fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy, void fourbody_forces(t_pod_1d fij, t_pod_1d cb4, t_pod_1d l_rbf, t_pod_1d l_rbfx, t_pod_1d l_rbfy,
t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_sumU,
t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4, t_pod_1i l_elemindex, t_pod_1i l_idxi, t_pod_1i l_tj, t_pod_1i l_pa4, t_pod_1i l_pb4, t_pod_1i l_pc4,
int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij); int l_nelements, int l_nrbf3, int l_nrbf4, int l_nabf4, int l_K3, int l_Q4, int Ni, int Nij);
void threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, t_pod_1d l_sumU, t_pod_1i l_pc3, void threebody_forcecoeff(t_pod_1d fb3, t_pod_1d cb3, t_pod_1d l_sumU, t_pod_1i l_pc3,
@ -213,7 +213,7 @@ class PairPODKokkos : public PairPOD {
void allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx, void allbody_forces(t_pod_1d fij, t_pod_1d l_forcecoeff, t_pod_1d l_rbf, t_pod_1d l_rbfx,
t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz, t_pod_1d l_rbfy, t_pod_1d l_rbfz, t_pod_1d l_abf, t_pod_1d l_abfx, t_pod_1d l_abfy, t_pod_1d l_abfz,
t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_nabf3, int l_K3, int Nij); t_pod_1i l_idxi, t_pod_1i l_tj, int l_nelements, int l_nrbf3, int l_K3, int Nij);
void blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij); void blockatom_energyforce(t_pod_1d l_ei, t_pod_1d l_fij, int Ni, int Nij);
void tallyenergy(t_pod_1d l_ei, int istart, int Ni); void tallyenergy(t_pod_1d l_ei, int istart, int Ni);

2
src/ML-POD/compute_pod_atom.cpp
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@ -155,7 +155,7 @@ void ComputePODAtom::compute_peratom()
// peratom base descriptors // peratom base descriptors
double *bd = &podptr->bd[0]; double *bd = &podptr->bd[0];
double *bdd = &podptr->bdd[0]; double *bdd = &podptr->bdd[0];
podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij);
if (nClusters>1) { if (nClusters>1) {
// peratom env descriptors // peratom env descriptors

2
src/ML-POD/compute_pod_global.cpp
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@ -153,7 +153,7 @@ void ComputePODGlobal::compute_array()
// peratom base descriptors // peratom base descriptors
double *bd = &podptr->bd[0]; double *bd = &podptr->bd[0];
double *bdd = &podptr->bdd[0]; double *bdd = &podptr->bdd[0];
podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij);
pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor pod[0][nCoeffPerElement*(ti[0]-1)] += 1.0; // one-body descriptor

2
src/ML-POD/compute_pod_global.h
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@ -13,7 +13,7 @@
#ifdef COMPUTE_CLASS #ifdef COMPUTE_CLASS
// clang-format off // clang-format off
ComputeStyle(pod/gdd,ComputePODGlobal); ComputeStyle(pod/global,ComputePODGlobal);
// clang-format on // clang-format on
#else #else

2
src/ML-POD/compute_pod_local.cpp
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@ -154,7 +154,7 @@ void ComputePODLocal::compute_array()
// peratom base descriptors // peratom base descriptors
double *bd = &podptr->bd[0]; double *bd = &podptr->bd[0];
double *bdd = &podptr->bdd[0]; double *bdd = &podptr->bdd[0];
podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij);
if (nClusters>1) { if (nClusters>1) {
// peratom env descriptors // peratom env descriptors

2
src/ML-POD/compute_pod_local.h
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@ -13,7 +13,7 @@
#ifdef COMPUTE_CLASS #ifdef COMPUTE_CLASS
// clang-format off // clang-format off
ComputeStyle(pod/ldd,ComputePODLocal); ComputeStyle(pod/local,ComputePODLocal);
// clang-format on // clang-format on
#else #else

2
src/ML-POD/compute_podd_atom.cpp
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@ -155,7 +155,7 @@ void ComputePODDAtom::compute_peratom()
// peratom base descriptors // peratom base descriptors
double *bd = &podptr->bd[0]; double *bd = &podptr->bd[0];
double *bdd = &podptr->bdd[0]; double *bdd = &podptr->bdd[0];
podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, ti, tj, nij); podptr->peratombase_descriptors(bd, bdd, rij, tmpmem, tj, nij);
if (nClusters>1) { if (nClusters>1) {
// peratom env descriptors // peratom env descriptors

16
src/ML-POD/eapod.cpp
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@ -852,7 +852,7 @@ int EAPOD::read_centroids(std::string centroids_file)
void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, double *temp, void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, double *temp,
int *ti, int *tj, int Nj) int *tj, int Nj)
{ {
for (int i=0; i<Mdesc; i++) bd1[i] = 0.0; for (int i=0; i<Mdesc; i++) bd1[i] = 0.0;
for (int i=0; i<3*Nj*Mdesc; i++) bdd1[i] = 0.0; for (int i=0; i<3*Nj*Mdesc; i++) bdd1[i] = 0.0;
@ -920,7 +920,7 @@ void EAPOD::peratombase_descriptors(double *bd1, double *bdd1, double *rij, doub
angularbasis(abf, abfx, abfy, abfz, rij, tm, pq3, Nj, K3); angularbasis(abf, abfx, abfy, abfz, rij, tm, pq3, Nj, K3);
radialangularbasis(sumU, U, Ux, Uy, Uz, rbf, rbfx, rbfy, rbfz, radialangularbasis(sumU, U, Ux, Uy, Uz, rbf, rbfx, rbfy, rbfz,
abf, abfx, abfy, abfz, tm, tj, Nj, K3, nrbf3, nelements); abf, abfx, abfy, abfz, tj, Nj, K3, nrbf3, nelements);
threebodydesc(d3, sumU); threebodydesc(d3, sumU);
threebodydescderiv(dd3, sumU, Ux, Uy, Uz, tj, Nj); threebodydescderiv(dd3, sumU, Ux, Uy, Uz, tj, Nj);
@ -1306,7 +1306,7 @@ double EAPOD::peratomenergyforce2(double *fij, double *rij, double *temp,
angularbasis(abf, abfx, abfy, abfz, rij, tm, pq3, Nj, K3); angularbasis(abf, abfx, abfy, abfz, rij, tm, pq3, Nj, K3);
radialangularbasis(sumU, U, Ux, Uy, Uz, rbf, rbfx, rbfy, rbfz, radialangularbasis(sumU, U, Ux, Uy, Uz, rbf, rbfx, rbfy, rbfz,
abf, abfx, abfy, abfz, tm, tj, Nj, K3, nrbf3, nelements); abf, abfx, abfy, abfz, tj, Nj, K3, nrbf3, nelements);
threebodydesc(d3, sumU); threebodydesc(d3, sumU);
@ -1388,7 +1388,7 @@ double EAPOD::peratomenergyforce(double *fij, double *rij, double *temp,
double e = coeff1[0]; double e = coeff1[0];
// calculate base descriptors and their derivatives with respect to atom coordinates // calculate base descriptors and their derivatives with respect to atom coordinates
peratombase_descriptors(bd, bdd, rij, temp, ti, tj, Nj); peratombase_descriptors(bd, bdd, rij, temp, tj, Nj);
if (nClusters > 1) { // multi-environment descriptors if (nClusters > 1) { // multi-environment descriptors
// calculate multi-environment descriptors and their derivatives with respect to atom coordinates // calculate multi-environment descriptors and their derivatives with respect to atom coordinates
@ -1491,7 +1491,7 @@ void EAPOD::base_descriptors(double *basedesc, double *x,
myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i);
// many-body descriptors // many-body descriptors
peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], ti, tj, Nj); peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], tj, Nj);
for (int m=0; m<Mdesc; m++) { for (int m=0; m<Mdesc; m++) {
basedesc[i + natom*(m)] = bd[m]; basedesc[i + natom*(m)] = bd[m];
@ -1534,7 +1534,7 @@ void EAPOD::descriptors(double *gd, double *gdd, double *basedesc, double *x,
myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i);
// many-body descriptors // many-body descriptors
peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], ti, tj, Nj); peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], tj, Nj);
for (int m=0; m<Mdesc; m++) { for (int m=0; m<Mdesc; m++) {
basedesc[i + natom*(m)] = bd[m]; basedesc[i + natom*(m)] = bd[m];
@ -1591,7 +1591,7 @@ void EAPOD::descriptors(double *gd, double *gdd, double *basedesc, double *probd
myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i); myneighbors(rij, x, ai, aj, ti, tj, jlist, pairnumsum, atomtype, alist, i);
// many-body descriptors // many-body descriptors
peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], ti, tj, Nj); peratombase_descriptors(bd, bdd, rij, &tmpmem[3*Nj], tj, Nj);
// calculate multi-environment descriptors and their derivatives with respect to atom coordinates // calculate multi-environment descriptors and their derivatives with respect to atom coordinates
peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, Nj); peratomenvironment_descriptors(pd, pdd, bd, bdd, tmpmem, ti[0] - 1, Nj);
@ -2250,7 +2250,7 @@ void EAPOD::angularbasis(double *abf, double *abfx, double *abfy, double *abfz,
void EAPOD::radialangularbasis(double *sumU, double *U, double *Ux, double *Uy, double *Uz, void EAPOD::radialangularbasis(double *sumU, double *U, double *Ux, double *Uy, double *Uz,
double *rbf, double *rbfx, double *rbfy, double *rbfz, double *rbf, double *rbfx, double *rbfy, double *rbfz,
double *abf, double *abfx, double *abfy, double *abfz, double *abf, double *abfx, double *abfy, double *abfz,
double *tm, int *atomtype, int N, int K, int M, int Ne) int *atomtype, int N, int K, int M, int Ne)
{ {
// Initialize sumU to zero // Initialize sumU to zero
std::fill(sumU, sumU + Ne * K * M, 0.0); std::fill(sumU, sumU + Ne * K * M, 0.0);

4
src/ML-POD/eapod.h
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@ -70,7 +70,7 @@ private:
void radialangularbasis(double *sumU, double *U, double *Ux, double *Uy, double *Uz, void radialangularbasis(double *sumU, double *U, double *Ux, double *Uy, double *Uz,
double *rbf, double *rbfx, double *rbfy, double *rbfz, double *abf, double *rbf, double *rbfx, double *rbfy, double *rbfz, double *abf,
double *abfx, double *abfy, double *abfz, double *tm, int *atomtype, int N, int K, int M, int Ne); double *abfx, double *abfy, double *abfz, int *atomtype, int N, int K, int M, int Ne);
void MatMul(double *c, double *a, double *b, int r1, int c1, int c2); void MatMul(double *c, double *a, double *b, int r1, int c1, int c2);
@ -202,7 +202,7 @@ public:
int *jlist, int *pairnumsum, int natom); int *jlist, int *pairnumsum, int natom);
void peratombase_descriptors(double *bd, double *bdd, double *rij, double *temp, void peratombase_descriptors(double *bd, double *bdd, double *rij, double *temp,
int *ti, int *tj, int Nj); int *tj, int Nj);
double peratombase_coefficients(double *cb, double *bd, int *ti); double peratombase_coefficients(double *cb, double *bd, int *ti);
double peratom_environment_descriptors(double *cb, double *bd, double *tm, int *ti); double peratom_environment_descriptors(double *cb, double *bd, double *tm, int *ti);

10
src/ML-POD/fitpod_command.cpp
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@ -85,7 +85,7 @@ void FitPOD::command(int narg, char **arg)
memory->destroy(envdata.we); memory->destroy(envdata.we);
memory->destroy(envdata.wf); memory->destroy(envdata.wf);
} }
if (compute_descriptors==0) { if (compute_descriptors==0) {
// compute POD coefficients using least-squares method // compute POD coefficients using least-squares method
@ -127,7 +127,7 @@ void FitPOD::command(int narg, char **arg)
// calculate energy and force for the training data set // calculate energy and force for the training data set
if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) ) if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) )
energyforce_calculation(traindata, desc.c); energyforce_calculation(traindata);
if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && (traindata.fraction == 1.0))) if (!((testdata.data_path == traindata.data_path) && (testdata.fraction == 1.0) && (traindata.fraction == 1.0)))
{ {
@ -140,7 +140,7 @@ void FitPOD::command(int narg, char **arg)
// calculate energy and force for the test data set // calculate energy and force for the test data set
if ((testdata.test_analysis) && (testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) ) if ((testdata.test_analysis) && (testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.fraction > 0) )
energyforce_calculation(testdata, desc.c); energyforce_calculation(testdata);
// deallocate testing data // deallocate testing data
@ -380,7 +380,7 @@ void FitPOD::get_exyz_files(std::vector<std::string>& files, std::vector<std::st
if (utils::strmatch(fname, fmt::format(".*\\.{}$", extension))) if (utils::strmatch(fname, fmt::format(".*\\.{}$", extension)))
files.push_back(datapath + platform::filepathsep + fname); files.push_back(datapath + platform::filepathsep + fname);
int start_pos_erase = fname.find(extension) - 1; int start_pos_erase = fname.find(extension) - 1;
int ext_size = extension.size() + 1; //int ext_size = extension.size() + 1;
//std::string substr = fname.erase(start_pos_erase, ext_size); //std::string substr = fname.erase(start_pos_erase, ext_size);
std::string substr = fname.substr(0, start_pos_erase); std::string substr = fname.substr(0, start_pos_erase);
group_names.push_back(substr); group_names.push_back(substr);
@ -1885,7 +1885,7 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff)
} }
} }
void FitPOD::energyforce_calculation(const datastruct &data, double *coeff) void FitPOD::energyforce_calculation(const datastruct &data)
{ {
int dim = 3; int dim = 3;
double energy; double energy;

2
src/ML-POD/fitpod_command.h
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@ -206,7 +206,7 @@ private:
void print_analysis(const datastruct &data, double *outarray, double *errors); void print_analysis(const datastruct &data, double *outarray, double *errors);
void error_analysis(const datastruct &data, double *coeff); void error_analysis(const datastruct &data, double *coeff);
double energyforce_calculation_fastpod(double *force, const datastruct &data, int ci); double energyforce_calculation_fastpod(double *force, const datastruct &data, int ci);
void energyforce_calculation(const datastruct &data, double *coeff); void energyforce_calculation(const datastruct &data);
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

32
src/ML-POD/pair_pod.cpp
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@ -240,12 +240,12 @@ void PairPOD::compute(int eflag, int vflag)
int gi2 = atomBlocks[block+1]-1; int gi2 = atomBlocks[block+1]-1;
ni = gi2 - gi1; // total number of atoms in the current atom block ni = gi2 - gi1; // total number of atoms in the current atom block
NeighborCount(x, firstneigh, ilist, numneigh, rcutsq, gi1, gi2); NeighborCount(x, firstneigh, ilist, numneigh, rcutsq, gi1);
nij = numberOfNeighbors(); // total number of pairs (i,j) in the current atom block nij = numberOfNeighbors(); // total number of pairs (i,j) in the current atom block
grow_pairs(nij); // reallocate memory only if necessary grow_pairs(nij); // reallocate memory only if necessary
// get neighbor list for atoms i in the current atom block // get neighbor list for atoms i in the current atom block
NeighborList(x, firstneigh, type, map, ilist, numneigh, rcutsq, gi1, gi2); NeighborList(x, firstneigh, type, map, ilist, numneigh, rcutsq, gi1);
// compute atomic energy and force for the current atom block // compute atomic energy and force for the current atom block
blockatomenergyforce(ei, fij, ni, nij); blockatomenergyforce(ei, fij, ni, nij);
@ -381,7 +381,7 @@ void PairPOD::lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int
} }
} }
void PairPOD::NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int gi1, int gi2) void PairPOD::NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int gi1)
{ {
for (int i=0; i<ni; i++) { for (int i=0; i<ni; i++) {
int gi = ilist[gi1 + i]; int gi = ilist[gi1 + i];
@ -413,7 +413,7 @@ int PairPOD::numberOfNeighbors()
} }
void PairPOD::NeighborList(double **x, int **firstneigh, int *atomtypes, int *map, void PairPOD::NeighborList(double **x, int **firstneigh, int *atomtypes, int *map,
int *ilist, int *numneigh, double rcutsq, int gi1, int gi2) int *ilist, int *numneigh, double rcutsq, int gi1)
{ {
for (int i=0; i<ni; i++) { for (int i=0; i<ni; i++) {
int gi = ilist[gi1 + i]; int gi = ilist[gi1 + i];
@ -959,7 +959,7 @@ void PairPOD::radialangularsum(int Ni, int Nij)
} }
} }
void PairPOD::radialangularsum2(int Ni, int Nij) void PairPOD::radialangularsum2(int Ni)
{ {
// Initialize sumU to zero // Initialize sumU to zero
std::fill(sumU, sumU + Ni * nelements * K3 * nrbf3, 0.0); std::fill(sumU, sumU + Ni * nelements * K3 * nrbf3, 0.0);
@ -999,7 +999,7 @@ void PairPOD::twobodydesc(double *d2, int Ni, int Nij)
} }
} }
void PairPOD::twobodydescderiv(double *dd2, int Ni, int Nij) void PairPOD::twobodydescderiv(double *dd2, int Nij)
{ {
// Calculate the two-body descriptors and their derivatives // Calculate the two-body descriptors and their derivatives
int totalIterations = nrbf2 * Nij; int totalIterations = nrbf2 * Nij;
@ -1073,7 +1073,7 @@ void PairPOD::threebodydesc(double *d3, int Ni)
} }
} }
void PairPOD::threebodydescderiv(double *dd3, int Ni, int Nij) void PairPOD::threebodydescderiv(double *dd3, int Nij)
{ {
int totalIterations = nrbf3 * Nij; int totalIterations = nrbf3 * Nij;
if (nelements==1) { if (nelements==1) {
@ -1322,7 +1322,7 @@ void PairPOD::fourbodydesc(double *d4, int Ni)
} }
} }
void PairPOD::fourbodydescderiv(double *dd4, int Ni, int Nij) void PairPOD::fourbodydescderiv(double *dd4, int Nij)
{ {
if (nelements==1) { if (nelements==1) {
for (int idx = 0; idx < Nij * nrbf4; ++idx) { for (int idx = 0; idx < Nij * nrbf4; ++idx) {
@ -1793,7 +1793,7 @@ void PairPOD::blockatom_base_descriptors(double *bd1, int Ni, int Nij)
if ((nl3 > 0) && (Nij>1)) { if ((nl3 > 0) && (Nij>1)) {
angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij); angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij);
radialangularsum2(Ni, Nij); radialangularsum2(Ni);
threebodydesc(d3, Ni); threebodydesc(d3, Ni);
if ((nl33>0) && (Nij>3)) { if ((nl33>0) && (Nij>3)) {
@ -1843,10 +1843,10 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N
if ((nl3 > 0) && (Nij>1)) { if ((nl3 > 0) && (Nij>1)) {
angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij); angularbasis(abftm, &abftm[K3], &abftm[2*K3], &abftm[3*K3], Nij);
radialangularsum2(Ni, Nij); radialangularsum2(Ni);
threebodydesc(d3, Ni); threebodydesc(d3, Ni);
threebodydescderiv(dd3, Ni, Nij); threebodydescderiv(dd3, Nij);
if ((nl33>0) && (Nij>3)) { if ((nl33>0) && (Nij>3)) {
crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni); crossdesc(d33, d3, d3, ind33l, ind33r, nl33, Ni);
@ -1856,7 +1856,7 @@ void PairPOD::blockatombase_descriptors(double *bd1, double *bdd1, int Ni, int N
if ((nl4 > 0) && (Nij>2)) { if ((nl4 > 0) && (Nij>2)) {
if (K4 < K3) { if (K4 < K3) {
fourbodydesc(d4, Ni); fourbodydesc(d4, Ni);
fourbodydescderiv(dd4, Ni, Nij); fourbodydescderiv(dd4, Nij);
} }
if ((nl34>0) && (Nij>4)) { if ((nl34>0) && (Nij>4)) {
@ -2026,13 +2026,13 @@ void PairPOD::blockatom_forces(double *fij, int Ni, int Nij)
// double *dd34 = &bdd[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34 // double *dd34 = &bdd[3*Nij*(nl2+nl3+nl4+nl33)]; // 3*Nj*nl34
// double *dd44 = &bdd[3*Nij*(nl2+nl3+nl4+nl33+nl34)]; // 3*Nj*nl44 // double *dd44 = &bdd[3*Nij*(nl2+nl3+nl4+nl33+nl34)]; // 3*Nj*nl44
if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Ni, Nij); if ((nl2 > 0) && (Nij>0)) twobodydescderiv(dd2, Nij);
if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Ni, Nij); if ((nl3 > 0) && (Nij>1)) threebodydescderiv(dd3, Nij);
if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Ni, Nij); if ((nl4 > 0) && (Nij>2)) fourbodydescderiv(dd4, Nij);
double *d3 = &bd[Ni*nl2]; // nl3 double *d3 = &bd[Ni*nl2]; // nl3
double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4 double *d4 = &bd[Ni*(nl2 + nl3)]; // nl4
double *cb2 = &cb[0]; // nl3 //double *cb2 = &cb[0]; // nl2
double *cb3 = &cb[Ni*nl2]; // nl3 double *cb3 = &cb[Ni*nl2]; // nl3
double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4 double *cb4 = &cb[Ni*(nl2 + nl3)]; // nl4
double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33 double *cb33 = &cb[Ni*(nl2 + nl3 + nl4)]; // nl33

12
src/ML-POD/pair_pod.h
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@ -38,9 +38,9 @@ public:
void lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, double **x, int **firstneigh, int *atomtype, int *map, int *numneigh, void lammpsNeighborList(double *rij1, int *ai1, int *aj1, int *ti1, int *tj1, double **x, int **firstneigh, int *atomtype, int *map, int *numneigh,
double rcutsq, int i); double rcutsq, int i);
void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int i1, int i2); void NeighborCount(double **x, int **firstneigh, int *ilist, int *numneigh, double rcutsq, int i1);
void NeighborList(double **x, int **firstneigh, int *atomtype, int *map, int *ilist, int *numneigh, void NeighborList(double **x, int **firstneigh, int *atomtype, int *map, int *ilist, int *numneigh,
double rcutsq, int i1, int i2); double rcutsq, int i1);
void tallyenergy(double *ei, int istart, int Ni); void tallyenergy(double *ei, int istart, int Ni);
void tallystress(double *fij, double *rij, int *ai, int *aj, int nlocal, int N); void tallystress(double *fij, double *rij, int *ai, int *aj, int nlocal, int N);
void tallyforce(double **force, double *fij, int *ai, int *aj, int N); void tallyforce(double **force, double *fij, int *ai, int *aj, int N);
@ -53,15 +53,15 @@ public:
void orthogonalradialbasis(int Nij); void orthogonalradialbasis(int Nij);
void angularbasis(double *tm, double *tmu, double *tmv, double *tmw, int N); void angularbasis(double *tm, double *tmu, double *tmv, double *tmw, int N);
void radialangularsum(int Ni, int Nij); void radialangularsum(int Ni, int Nij);
void radialangularsum2(int Ni, int Nij); void radialangularsum2(int Ni);
void twobodydesc(double *d2, int Ni, int Nij); void twobodydesc(double *d2, int Ni, int Nij);
void twobodydescderiv(double *dd2, int Ni, int Nij); void twobodydescderiv(double *dd2, int Nij);
void twobodydescderiv(double *d2, double *dd2, int Ni, int Nij); void twobodydescderiv(double *d2, double *dd2, int Ni, int Nij);
void threebodydesc(double *d3, int Ni); void threebodydesc(double *d3, int Ni);
void threebodydescderiv(double *dd3, int Ni, int Nij); void threebodydescderiv(double *dd3, int Nij);
void extractsumU(int Ni); void extractsumU(int Ni);
void fourbodydesc(double *d4, int Ni); void fourbodydesc(double *d4, int Ni);
void fourbodydescderiv(double *dd4, int Ni, int Nij); void fourbodydescderiv(double *dd4, int Nij);
void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12, int Ni); void crossdesc(double *d12, double *d1, double *d2, int *ind1, int *ind2, int n12, int Ni);
void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2, void crossdescderiv(double *dd12, double *d1, double *d2, double *dd1, double *dd2,
int *ind1, int *ind2, int *idxi, int n12, int Ni, int Nij); int *ind1, int *ind2, int *idxi, int n12, int Ni, int Nij);