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enforce only newton pair on with smatb pair styles. add unit tests

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This commit is contained in:
Axel Kohlmeyer
2022-04-27 18:08:05 -04:00
parent 2d45e3340f
commit b76594e551
9 changed files with 319 additions and 55 deletions
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95
unittest/force-styles/tests/atomic-pair-smatb.yaml Normal file
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---
lammps_version: 24 Mar 2022
date_generated: Wed Apr 27 17:35:13 2022
epsilon: 6e-12
skip_tests: single
prerequisites: ! |
pair smatb
pre_commands: ! |
variable units index metal
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.metal
pair_style: smatb
pair_coeff: ! |
1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
1 2 2.725 10.70 2.805 0.0977 1.2275 4.08707719 4.4340500673763259
2 2 2.56 10.55 2.43 0.0894 1.2799 3.62038672 4.4340500673763259
extract: ! ""
natoms: 32
init_vdwl: -60.168389119061764
init_coul: 0
init_stress: ! |2-
3.0379713999046641e+02 2.8481689618050700e+02 2.7487901025801546e+02 1.2210883607368261e+01 -4.6310157292178644e+00 4.6132589248268313e-01
init_forces: ! |2
1 1.7537039354439259e+00 7.0360956531760914e+00 -8.4184005958845576e-01
2 -9.6588965012743466e-01 -4.2968327220274549e+00 9.9999262128352517e-01
3 -2.2460353121901719e+00 1.0242304966158118e+01 -1.8443560888714017e+00
4 9.9448733303045811e-01 7.5230397435187024e-01 -6.0766236587933242e-01
5 3.2183954634823486e+00 1.5733656263362944e+01 4.7039945398761146e-01
6 2.8052970436237228e+00 4.8969292026494609e+00 2.9489788602236294e-01
7 -5.7345085273481313e+00 8.6530112130150911e+00 7.7447706601282529e-01
8 -2.7028241379012670e+00 -1.2472144397235256e+00 3.5063865351057539e+00
9 -2.2386799966388922e+00 -5.1178927074297116e+00 -3.6574951500303547e+00
10 -4.0842175514437216e+00 -9.2805347046989155e+00 -9.5216421574104011e+00
11 -3.0158013348581383e+00 -9.8825164063184836e+00 4.7066807600425307e+00
12 2.9355737505075075e-01 -9.1277559819075993e+00 1.7503554943451509e+00
13 6.5442807463873454e-01 3.5771666022763327e-01 -2.9268279206132601e+00
14 2.9546102292027019e+00 -2.1076657421595297e+00 2.4027353745102911e+00
15 -1.4362459620281001e+00 -1.4469338088460937e-01 1.2638040704141933e+00
16 1.1853600123947110e+01 -8.2217359454928722e+00 3.5602820971226925e+00
17 2.9760114434025717e+00 9.1510881878371890e+00 2.6527712778949613e+00
18 -3.8448816734858200e+00 -3.8596834411195530e-01 -1.5363106241864222e+00
19 -5.4287609604186988e+00 8.3639132891808646e-02 1.2597633537120057e+00
20 1.8993344143373079e+00 1.7539397493690578e+00 -2.3674883662900768e+00
21 9.3202877569111724e+00 1.0161906623748195e+01 2.5117245084501487e+00
22 -5.4286006790341602e-02 -4.1235834232008373e-01 -1.6165289278166828e-01
23 5.1618239402933046e+00 7.8084801332958875e+00 -7.8617666396584083e+00
24 2.1573958095505019e+00 3.3064758348776766e+00 1.0356666170852131e+00
25 2.7317865068673508e-01 -6.7983594715200391e-01 -8.4962145425034485e-01
26 -6.1973411118185515e+00 -9.9363067654978252e+00 1.1125063212404200e+01
27 8.8836361676639608e-01 -2.5101152574520498e+00 -1.5693011315761736e+00
28 -1.5415779635281726e+00 3.0301797542504927e-01 1.5248141023284689e+00
29 2.7349816106722007e+00 8.8545204263186583e-01 -8.5526109552538948e-02
30 -1.0720483420459732e+00 -4.4498068532010109e+00 -2.2225391974890889e+00
31 1.1773042862086689e+00 -3.7757672138358065e+00 2.8670718827673392e-01
32 -1.0553662576625207e+01 -9.5490168588044995e+00 -4.0724914608207419e+00
run_vdwl: -60.20669005164827
run_coul: 0
run_stress: ! |2-
3.0366990231859160e+02 2.8472030171897950e+02 2.7473728347285567e+02 1.2172424459197687e+01 -4.6332954461814584e+00 4.7608342060898434e-01
run_forces: ! |2
1 1.7287621761096983e+00 7.0355573735520842e+00 -8.4682174175985714e-01
2 -9.6697895447504500e-01 -4.2958415607798441e+00 1.0015306640771833e+00
3 -2.2449153785930140e+00 1.0220034215661133e+01 -1.8504820220633480e+00
4 9.9601791340276336e-01 7.5369431710262291e-01 -6.0681572641646842e-01
5 3.2060009999484147e+00 1.5701015711784372e+01 4.8372081899056063e-01
6 2.8080670120413069e+00 4.8912991510058559e+00 2.8963381062351951e-01
7 -5.7324770842913582e+00 8.6591358821788482e+00 7.6431887086981398e-01
8 -2.7059540524354420e+00 -1.2467200304482609e+00 3.5070033937113965e+00
9 -2.2338690489351816e+00 -5.1254178402905834e+00 -3.6627325643998292e+00
10 -4.0440304555481070e+00 -9.2663471307481604e+00 -9.4950789175699022e+00
11 -3.0095603324750355e+00 -9.8809272965546722e+00 4.6968379350949254e+00
12 2.9955821111103709e-01 -9.1186689644052663e+00 1.7487225514885398e+00
13 6.4891903429679598e-01 3.5328774712317623e-01 -2.9200027226328809e+00
14 2.9573134095573934e+00 -2.0910918248790211e+00 2.3937660891560109e+00
15 -1.4362727166791407e+00 -1.4487584341495263e-01 1.2659041092021559e+00
16 1.1811093106525520e+01 -8.2096829056411114e+00 3.5467098338575100e+00
17 2.9812217984029723e+00 9.1459474011872697e+00 2.6544874139680337e+00
18 -3.8455925628350474e+00 -3.8293266140015725e-01 -1.5378864958810305e+00
19 -5.4246332382008848e+00 8.2734848602692174e-02 1.2542661008733695e+00
20 1.8971229950794164e+00 1.7555326782428182e+00 -2.3672155825569949e+00
21 9.3028027186473548e+00 1.0133810518512346e+01 2.5079668062515421e+00
22 -5.2108622808623904e-02 -4.0963871892230036e-01 -1.5978127490210359e-01
23 5.1748427747828964e+00 7.8093248331208418e+00 -7.8361064692451841e+00
24 2.1561221337678749e+00 3.3060392424596703e+00 1.0375590296124864e+00
25 2.7439938289817345e-01 -6.7913212538661649e-01 -8.4934088300559951e-01
26 -6.1703634942784520e+00 -9.9078856414327738e+00 1.1113100533969693e+01
27 8.8899668170198953e-01 -2.5084240247927481e+00 -1.5752281408111217e+00
28 -1.5419740545035272e+00 3.0574247513776465e-01 1.5244579333305823e+00
29 2.7318838331391233e+00 8.8556581077732033e-01 -8.1366934099631305e-02
30 -1.0707952569409716e+00 -4.4481845742260617e+00 -2.2189658111567914e+00
31 1.1734335189797629e+00 -3.7753076875705340e+00 2.8648052295520054e-01
32 -1.0557032447392665e+01 -9.5476433755557508e+00 -4.0686411315317814e+00
...

93
unittest/force-styles/tests/atomic-pair-smatb_same.yaml Normal file
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@ -0,0 +1,93 @@
---
lammps_version: 24 Mar 2022
date_generated: Wed Apr 27 17:51:25 2022
epsilon: 6e-12
skip_tests: single
prerequisites: ! |
pair smatb
pre_commands: ! |
variable units index metal
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.metal
pair_style: smatb
pair_coeff: ! |
* * 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
extract: ! ""
natoms: 32
init_vdwl: 15.546009002462199
init_coul: 0
init_stress: ! |2-
7.0981045919895291e+02 6.9464048009855617e+02 6.8185854046738905e+02 1.8940099448628423e+01 -2.3190641785495831e+00 -7.6126579722972734e+00
init_forces: ! |2
1 1.8383788817685609e+00 7.3043414500016803e+00 1.2928059118046571e+00
2 -2.6848648395616506e+00 -7.8218002510265290e+00 5.1835989139783809e+00
3 -4.1262133070389613e+00 2.0356333849891929e+01 -5.0300134853162675e+00
4 2.1640213680130582e+00 -8.2080827254125310e-01 -5.7189855300172958e+00
5 5.1336080958834502e+00 1.4999943174537506e+01 4.1898025714112999e+00
6 4.5017623545159724e+00 3.6176208409156039e+00 -4.4379897612576352e-01
7 -6.2917785937694219e+00 9.6471529013643753e+00 -1.0169471822201503e+00
8 -6.9079266006711242e+00 -6.2411913330296631e+00 4.0631933657348354e+00
9 1.4448974765969274e+00 -6.3335992210787921e+00 -2.7877666693063965e+00
10 -3.2369455571053383e+00 -1.4726480521388170e+01 -1.2343244613879385e+01
11 -4.4279873426372749e+00 -5.8875813372324703e+00 4.2645243184789097e+00
12 2.7168432086644443e+00 -9.2808529346155240e+00 -4.2510938219210220e-01
13 -2.0372275262801081e+00 2.2026130441803748e+00 -4.7893800758259584e+00
14 6.1358565129828193e+00 -2.4215787035807863e+00 7.4237482521334002e+00
15 -3.2151583983209826e+00 2.8722155568519296e+00 -3.1022228268650602e+00
16 1.1834167029249446e+01 -9.9960409045212177e+00 4.0046914221724927e+00
17 4.4438667082387253e+00 1.4015434663357324e+01 1.1980157677253445e-01
18 -1.5049446792950388e+01 -2.9866974100159291e+00 -7.3487669643132998e+00
19 -1.5962776779061105e+01 -7.7159633670829013e+00 4.0578908190472625e+00
20 2.6368639403789449e+00 2.1948034299735144e+00 -3.2117143706849434e+00
21 1.6938751336137905e+01 5.3405439576559601e+00 3.9965661174944200e-01
22 4.6915262682186748e-01 -8.7314686216914801e+00 -1.2388516494108810e+00
23 4.7426470160406025e+00 1.2927761843820045e+01 -8.4044784783918658e+00
24 1.2732138070191686e+01 9.8600435340252197e+00 8.6676713483852375e+00
25 7.4659209593593703e+00 1.1048037573717906e-01 -5.0287486768790597e+00
26 -5.0656394516203669e+00 -1.5673717710206070e+01 1.3291597641889949e+01
27 4.4816496229054108e+00 -4.8760375214009000e-01 3.1769655817027243e-01
28 1.7501136457128652e+00 5.5544282266261300e+00 7.7052630849006061e+00
29 4.4375276260835363e+00 1.0588320818463746e+01 -5.0996447319488158e-01
30 -4.6722349677858155e+00 -3.1632380030448481e+00 -8.9559874574015321e+00
31 -2.1137799706905263e+00 -1.2576277946084598e+01 7.8183097013203859e+00
32 -2.0076186352052531e+01 -6.7271373781221957e+00 -2.4442712859248417e+00
run_vdwl: 15.467597736353799
run_coul: 0
run_stress: ! |2-
7.0958747804689210e+02 6.9441827563947470e+02 6.8163127749154512e+02 1.8878502566994296e+01 -2.3370443631780007e+00 -7.6034095912045760e+00
run_forces: ! |2
1 1.8060069687912315e+00 7.2937921411443272e+00 1.2874043790398257e+00
2 -2.6860686380065211e+00 -7.8171831729036949e+00 5.1804211817416146e+00
3 -4.1171784798928526e+00 2.0287394801872782e+01 -5.0380109293520263e+00
4 2.1656515555309701e+00 -8.1400307560916696e-01 -5.7145340820348807e+00
5 5.1215865715331210e+00 1.4962842274862354e+01 4.1990209437793720e+00
6 4.5053950543110819e+00 3.6131448405817745e+00 -4.5093219067517526e-01
7 -6.2879800842830242e+00 9.6521438182158885e+00 -1.0299290710899491e+00
8 -6.9178598166543104e+00 -6.2386160865726810e+00 4.0623272209295660e+00
9 1.4558477052948295e+00 -6.3449931159549564e+00 -2.7980116422532566e+00
10 -3.1947087252955644e+00 -1.4694132852113814e+01 -1.2296068939837111e+01
11 -4.4213006161890327e+00 -5.8917488565993494e+00 4.2536421369191544e+00
12 2.7297061846000523e+00 -9.2628857408236485e+00 -4.2352406239391233e-01
13 -2.0463406900814625e+00 2.1917055360874724e+00 -4.7773710542900174e+00
14 6.1383962160687062e+00 -2.3802746888087309e+00 7.3930657535424977e+00
15 -3.2106271078248252e+00 2.8691911150262972e+00 -3.0935315047336651e+00
16 1.1775118023237834e+01 -9.9744044265688689e+00 3.9903927678211364e+00
17 4.4470872747424268e+00 1.3995945810173936e+01 1.2365235440776301e-01
18 -1.5026673304996480e+01 -2.9750422082331016e+00 -7.3424362144564483e+00
19 -1.5930045931183475e+01 -7.7015474120118768e+00 4.0406518181177002e+00
20 2.6298049917805058e+00 2.2000986429230047e+00 -3.2110928815587529e+00
21 1.6909713615092866e+01 5.3101658559139251e+00 4.0868602173987068e-01
22 4.7983382632912780e-01 -8.7146552778884860e+00 -1.2319261458206390e+00
23 4.7543321502399483e+00 1.2910146662851659e+01 -8.3714393526052007e+00
24 1.2703010580857182e+01 9.8446813695739301e+00 8.6611807480415717e+00
25 7.4606294163504421e+00 1.1676144511890918e-01 -5.0227835859998491e+00
26 -5.0389376565333173e+00 -1.5622579837196479e+01 1.3265181089097052e+01
27 4.4802107201737105e+00 -4.8768004812534205e-01 3.0515995799100715e-01
28 1.7426613249450380e+00 5.5559456274721297e+00 7.6944148346751184e+00
29 4.4190985096740434e+00 1.0572340858974512e+01 -4.9630774662960464e-01
30 -4.6643835948427661e+00 -3.1602285684767137e+00 -8.9347962499921074e+00
31 -2.1238163435419626e+00 -1.2568441864236553e+01 7.8082109733945497e+00
32 -2.0058169700227520e+01 -6.7278835686694558e+00 -2.4407165275151792e+00
...

93
unittest/force-styles/tests/atomic-pair-smatb_single.yaml Normal file
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@ -0,0 +1,93 @@
---
lammps_version: 24 Mar 2022
date_generated: Wed Apr 27 17:43:01 2022
epsilon: 6e-12
skip_tests: single
prerequisites: ! |
pair smatb/single
pre_commands: ! |
variable units index metal
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.metal
pair_style: smatb/single
pair_coeff: ! |
* * 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
extract: ! ""
natoms: 32
init_vdwl: 15.546009002462199
init_coul: 0
init_stress: ! |2-
7.0981045919895291e+02 6.9464048009855617e+02 6.8185854046738905e+02 1.8940099448628423e+01 -2.3190641785495831e+00 -7.6126579722972734e+00
init_forces: ! |2
1 1.8383788817685609e+00 7.3043414500016803e+00 1.2928059118046571e+00
2 -2.6848648395616506e+00 -7.8218002510265290e+00 5.1835989139783809e+00
3 -4.1262133070389613e+00 2.0356333849891929e+01 -5.0300134853162675e+00
4 2.1640213680130582e+00 -8.2080827254125310e-01 -5.7189855300172958e+00
5 5.1336080958834502e+00 1.4999943174537506e+01 4.1898025714112999e+00
6 4.5017623545159724e+00 3.6176208409156039e+00 -4.4379897612576352e-01
7 -6.2917785937694219e+00 9.6471529013643753e+00 -1.0169471822201503e+00
8 -6.9079266006711242e+00 -6.2411913330296631e+00 4.0631933657348354e+00
9 1.4448974765969274e+00 -6.3335992210787921e+00 -2.7877666693063965e+00
10 -3.2369455571053383e+00 -1.4726480521388170e+01 -1.2343244613879385e+01
11 -4.4279873426372749e+00 -5.8875813372324703e+00 4.2645243184789097e+00
12 2.7168432086644443e+00 -9.2808529346155240e+00 -4.2510938219210220e-01
13 -2.0372275262801081e+00 2.2026130441803744e+00 -4.7893800758259584e+00
14 6.1358565129828193e+00 -2.4215787035807863e+00 7.4237482521334002e+00
15 -3.2151583983209826e+00 2.8722155568519296e+00 -3.1022228268650602e+00
16 1.1834167029249446e+01 -9.9960409045212177e+00 4.0046914221724927e+00
17 4.4438667082387253e+00 1.4015434663357324e+01 1.1980157677253445e-01
18 -1.5049446792950388e+01 -2.9866974100159291e+00 -7.3487669643132998e+00
19 -1.5962776779061105e+01 -7.7159633670829013e+00 4.0578908190472625e+00
20 2.6368639403789449e+00 2.1948034299735144e+00 -3.2117143706849434e+00
21 1.6938751336137905e+01 5.3405439576559601e+00 3.9965661174944195e-01
22 4.6915262682186748e-01 -8.7314686216914801e+00 -1.2388516494108810e+00
23 4.7426470160406025e+00 1.2927761843820045e+01 -8.4044784783918658e+00
24 1.2732138070191686e+01 9.8600435340252197e+00 8.6676713483852375e+00
25 7.4659209593593703e+00 1.1048037573717906e-01 -5.0287486768790597e+00
26 -5.0656394516203669e+00 -1.5673717710206070e+01 1.3291597641889949e+01
27 4.4816496229054108e+00 -4.8760375214009000e-01 3.1769655817027243e-01
28 1.7501136457128652e+00 5.5544282266261300e+00 7.7052630849006061e+00
29 4.4375276260835363e+00 1.0588320818463746e+01 -5.0996447319488158e-01
30 -4.6722349677858155e+00 -3.1632380030448481e+00 -8.9559874574015321e+00
31 -2.1137799706905263e+00 -1.2576277946084598e+01 7.8183097013203859e+00
32 -2.0076186352052531e+01 -6.7271373781221957e+00 -2.4442712859248417e+00
run_vdwl: 15.467597736353799
run_coul: 0
run_stress: ! |2-
7.0958747804689210e+02 6.9441827563947470e+02 6.8163127749154512e+02 1.8878502566994296e+01 -2.3370443631780007e+00 -7.6034095912045760e+00
run_forces: ! |2
1 1.8060069687912315e+00 7.2937921411443272e+00 1.2874043790398257e+00
2 -2.6860686380065211e+00 -7.8171831729036949e+00 5.1804211817416146e+00
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...