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update hybrid tests, enable test for hybrid with CPU neigh list and no multiples of the same style

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This commit is contained in:
Axel Kohlmeyer
2021-04-19 01:14:25 -04:00
parent 9469cba081
commit f3eb577b3b
3 changed files with 175 additions and 77 deletions
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1
unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml
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@ -2,7 +2,6 @@
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:45 2021
epsilon: 5e-14
skip_tests: gpu
prerequisites: ! |
atom full
pair lj/cut

152
unittest/force-styles/tests/mol-pair-hybrid.yaml
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@ -1,99 +1,99 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:45 2021
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 01:11:57 2021
epsilon: 5e-14
skip_tests: gpu
prerequisites: ! |
atom full
pair lj/cut
pair lj96/cut
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: hybrid lj/cut 8.0 lj/cut 8.0
pair_style: hybrid lj/cut 8.0 lj96/cut 8.0
pair_coeff: ! |
1 1 lj/cut 1 0.02 2.5 8
1 2 lj/cut 1 0.01 1.75 8
1 3 lj/cut 1 0.02 2.85 8
1 4 lj/cut 1 0.0173205 2.8 8
1 5 lj/cut 1 0.0173205 2.8 8
2 2 lj/cut 1 0.005 1 8
2 3 lj/cut 1 0.01 2.1 8
2 4 lj/cut 2 0.005 0.5 8
2 5 lj/cut 2 0.00866025 2.05 8
3 3 lj/cut 2 0.02 3.2 8
3 4 lj/cut 2 0.0173205 3.15 8
3 5 lj/cut 2 0.0173205 3.15 8
4 4 lj/cut 2 0.015 3.1 8
4 5 lj/cut 2 0.015 3.1 8
5 5 lj/cut 2 0.015 3.1 8
1 1 lj/cut 0.02 2.5 8
1 2 lj/cut 0.01 1.75 8
1 3 lj/cut 0.02 2.85 8
1 4 lj/cut 0.0173205 2.8 8
1 5 lj/cut 0.0173205 2.8 8
2 2 lj/cut 0.005 1 8
2 3 lj/cut 0.01 2.1 8
2 4 lj96/cut 0.005 0.5 8
2 5 lj96/cut 0.00866025 2.05 8
3 3 lj96/cut 0.02 3.2 8
3 4 lj96/cut 0.0173205 3.15 8
3 5 lj96/cut 0.0173205 3.15 8
4 4 lj96/cut 0.015 3.1 8
4 5 lj96/cut 0.015 3.1 8
5 5 lj96/cut 0.015 3.1 8
extract: ! ""
natoms: 29
init_vdwl: 749.237031537357
init_vdwl: 652.4184565002801
init_coul: 0
init_stress: ! |2-
2.1793853434038251e+03 2.1988955172192786e+03 4.6653977523326275e+03 -7.5956547636050641e+02 2.4751536734034119e+01 6.6652028436400667e+02
1.6199109282483769e+03 1.8651693243367095e+03 4.3554637539217792e+03 -9.5632074111864961e+02 -2.2843566340523523e+02 6.9979931660192312e+02
init_forces: ! |2
1 -2.3333390280895383e+01 2.6994567613322732e+02 3.3272827850356794e+02
2 1.5828554630414868e+02 1.3025008843535846e+02 -1.8629682358935690e+02
1 -2.3333467289742931e+01 2.6993142283476851e+02 3.3272495963292283e+02
2 1.5828552013445056e+02 1.3025008546972211e+02 -1.8629688302475225e+02
3 -1.3528903738169089e+02 -3.8704313358320059e+02 -1.4568978437133126e+02
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4 -7.8711116846129050e+00 2.1350517679284451e+00 -5.5954561911890046e+00
5 -2.5177006460693390e+00 -4.0521653208614632e+00 1.2152678277353530e+01
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8 1.4451392284291583e+02 -1.0927475861089046e+02 3.9990593492420493e+02
9 7.9156945283097571e+01 8.5273009783986680e+01 3.5032175698445252e+02
7 6.4962361232321371e+01 -3.3998931142273761e+02 -1.7032944435177421e+03
8 1.3800067755917669e+02 -1.0575764259058835e+02 3.8568183849544192e+02
9 7.9156940582018805e+01 8.5272978047670051e+01 3.5032172427046436e+02
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20 -9.9760831209706009e-04 -1.0209184826753088e-03 3.6910972636601454e-04
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22 -1.0808835729977487e+02 -2.6193787235943859e+01 -1.6957904943161384e+02
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24 3.6591406576585001e+01 -2.1181587621785556e+02 1.1218301872572404e+02
25 -1.4851489147738829e+02 2.3907118122949107e+01 -1.2485634873166315e+02
26 1.1191129453598201e+02 1.8789774664223359e+02 1.2650137204319886e+01
27 5.1810388677546058e+01 -2.2705458321213791e+02 9.0849111082069683e+01
28 -1.8041307121444072e+02 7.7534042932772934e+01 -1.2206956760706599e+02
29 1.2861057254925004e+02 1.4952711274394565e+02 3.1216025556267869e+01
run_vdwl: 719.443281677466
17 -4.5359750947639009e+02 3.1593101129176102e+02 1.2054041942174727e+03
18 -1.2247799307716830e-02 -2.5549356154280022e-02 2.3426146878445887e-02
19 3.0439100375925543e-04 -2.4779478988349023e-04 1.7258398467618651e-03
20 -9.8045055969651082e-04 -1.0028949153285463e-03 3.5715001758946177e-04
21 -5.7259654105550446e+00 -6.6261603981115007e+00 1.8662334963157239e+01
22 -8.9567671655515344e+00 -2.1701845330290590e+00 -1.4052631842883260e+01
23 1.4673371058172327e+01 8.8071981142288021e+00 -4.5994772330864269e+00
24 3.2754323123828888e+00 -1.7320890380029486e+01 9.3837561146006259e+00
25 -1.2406052232816045e+01 1.9955673026898786e+00 -1.0432202322872895e+01
26 9.1216838958879958e+00 1.5316110435596807e+01 1.0304939537049307e+00
27 3.8505279402678756e+00 -1.8674981408870256e+01 7.2374473540380091e+00
28 -1.4536949587460585e+01 6.2480560831561052e+00 -9.8361741655762192e+00
29 1.0692946253413785e+01 1.2432540782763471e+01 2.5948100184389560e+00
run_vdwl: 624.0931724812624
run_coul: 0
run_stress: ! |2-
2.1330153957371017e+03 2.1547728168285512e+03 4.3976497417710170e+03 -7.3873328448298525e+02 4.1743821105367225e+01 6.2788012209191243e+02
1.5810614921207168e+03 1.8259496400572398e+03 4.0927586908511830e+03 -9.3274460917940576e+02 -2.0867274108457650e+02 6.5972860402326364e+02
run_forces: ! |2
1 -2.0299419751359796e+01 2.6686193378822901e+02 3.2358785870694004e+02
2 1.5298617928491248e+02 1.2596516341409225e+02 -1.7961292655338647e+02
3 -1.3353630652439793e+02 -3.7923748696131213e+02 -1.4291839793625775e+02
4 -7.8374717836161771e+00 2.1276610789823414e+00 -5.5845014473820624e+00
5 -2.5014258630866699e+00 -4.0250131424704385e+00 1.2103512372025625e+01
6 -8.0681462887292412e+02 9.2165637136761688e+02 1.0270795806932804e+03
7 5.5780279349903594e+01 -3.1117530951561696e+02 -1.5746991292869038e+03
8 1.3452983055534955e+02 -1.0064659350255846e+02 3.8851791558207583e+02
9 7.6746213883426122e+01 8.2501469877402286e+01 3.3944351200617950e+02
10 5.2128033527695618e+02 -5.9920098848285909e+02 -1.8126029815043356e+02
11 -2.3573118090915246e+00 -5.8616944550888350e+00 -9.6049808811326240e+00
12 1.7503975847822890e+01 1.0626930310560827e+01 -8.0603160272054950e+00
13 8.0530313322973104e+00 -3.1756495170399104e+00 -1.4618315664740525e-01
14 -3.3416065168069760e+00 6.6492606336082127e-01 -8.6345131440469647e+00
15 -2.2253843262374870e-01 8.5025661635348619e+00 3.0369735873081569e+00
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17 -4.2469846140777202e+02 2.9615411776780638e+02 1.1302573488400678e+03
18 -1.8849981672825901e-02 -3.3371636477421286e-02 3.0986293443778724e-02
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20 -9.8648131277150768e-04 -1.0112587134526944e-03 3.6932948773965422e-04
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23 1.7686797710735050e+02 1.0571018898885526e+02 -5.5243337084099444e+01
24 3.8206017656281247e+01 -2.1022820141992992e+02 1.1260711266189016e+02
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27 5.0800844984832011e+01 -2.2296588090685447e+02 8.8607367716323097e+01
28 -1.7694190504288861e+02 7.6029945485181912e+01 -1.1950518150242056e+02
29 1.2614894925528131e+02 1.4694250820033537e+02 3.0893386672863009e+01
1 -2.0299541691313117e+01 2.6684808661567672e+02 3.2358468742419683e+02
2 1.5298613011067428e+02 1.2596515037057534e+02 -1.7961295709437377e+02
3 -1.3353640466567978e+02 -3.7923755350333602e+02 -1.4291841089088308e+02
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27 3.9148625428118144e+00 -1.8756087716965553e+01 7.2481567158739484e+00
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29 1.0722676474855227e+01 1.2481600078747476e+01 2.6278850741448676e+00
...

99
unittest/force-styles/tests/mol-pair-hybrid_multiple.yaml Normal file
View File

@ -0,0 +1,99 @@
---
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 01:10:13 2021
epsilon: 5e-14
skip_tests: gpu
prerequisites: ! |
atom full
pair lj/cut
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: hybrid lj/cut 8.0 lj/cut 8.0
pair_coeff: ! |
1 1 lj/cut 1 0.02 2.5 8
1 2 lj/cut 1 0.01 1.75 8
1 3 lj/cut 1 0.02 2.85 8
1 4 lj/cut 1 0.0173205 2.8 8
1 5 lj/cut 1 0.0173205 2.8 8
2 2 lj/cut 1 0.005 1 8
2 3 lj/cut 1 0.01 2.1 8
2 4 lj/cut 2 0.005 0.5 8
2 5 lj/cut 2 0.00866025 2.05 8
3 3 lj/cut 2 0.02 3.2 8
3 4 lj/cut 2 0.0173205 3.15 8
3 5 lj/cut 2 0.0173205 3.15 8
4 4 lj/cut 2 0.015 3.1 8
4 5 lj/cut 2 0.015 3.1 8
5 5 lj/cut 2 0.015 3.1 8
extract: ! ""
natoms: 29
init_vdwl: 749.2370315373572
init_coul: 0
init_stress: ! |2-
2.1793853434038251e+03 2.1988955172192786e+03 4.6653977523326275e+03 -7.5956547636050641e+02 2.4751536734034119e+01 6.6652028436400667e+02
init_forces: ! |2
1 -2.3333390280895383e+01 2.6994567613322732e+02 3.3272827850356794e+02
2 1.5828554630414868e+02 1.3025008843535846e+02 -1.8629682358935690e+02
3 -1.3528903738169089e+02 -3.8704313358320059e+02 -1.4568978437133126e+02
4 -7.8711096705893420e+00 2.1350518625373542e+00 -5.5954532185548151e+00
5 -2.5176757268228527e+00 -4.0521510681020221e+00 1.2152704057877008e+01
6 -8.3190662465252262e+02 9.6394149462625705e+02 1.1509093566509250e+03
7 5.8203388932513640e+01 -3.3608997951626816e+02 -1.7179617996573054e+03
8 1.4451392284291583e+02 -1.0927475861089046e+02 3.9990593492420493e+02
9 7.9156945283097571e+01 8.5273009783986680e+01 3.5032175698445252e+02
10 5.3118875219105416e+02 -6.1040990859419469e+02 -1.8355872642619312e+02
11 -2.3530157267965532e+00 -5.9077640073819744e+00 -9.6590723955414326e+00
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27 5.1810388677546058e+01 -2.2705458321213791e+02 9.0849111082069683e+01
28 -1.8041307121444072e+02 7.7534042932772934e+01 -1.2206956760706599e+02
29 1.2861057254925004e+02 1.4952711274394565e+02 3.1216025556267869e+01
run_vdwl: 719.4432816774656
run_coul: 0
run_stress: ! |2-
2.1330153957371017e+03 2.1547728168285512e+03 4.3976497417710170e+03 -7.3873328448298525e+02 4.1743821105367225e+01 6.2788012209191243e+02
run_forces: ! |2
1 -2.0299419751359796e+01 2.6686193378822901e+02 3.2358785870694004e+02
2 1.5298617928491248e+02 1.2596516341409225e+02 -1.7961292655338647e+02
3 -1.3353630652439793e+02 -3.7923748696131213e+02 -1.4291839793625775e+02
4 -7.8374717836161771e+00 2.1276610789823414e+00 -5.5845014473820624e+00
5 -2.5014258630866699e+00 -4.0250131424704385e+00 1.2103512372025625e+01
6 -8.0681462887292412e+02 9.2165637136761688e+02 1.0270795806932804e+03
7 5.5780279349903594e+01 -3.1117530951561696e+02 -1.5746991292869038e+03
8 1.3452983055534955e+02 -1.0064659350255846e+02 3.8851791558207583e+02
9 7.6746213883426122e+01 8.2501469877402286e+01 3.3944351200617950e+02
10 5.2128033527695618e+02 -5.9920098848285909e+02 -1.8126029815043356e+02
11 -2.3573118090915246e+00 -5.8616944550888350e+00 -9.6049808811326240e+00
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...