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more tests for coreshell

This commit is contained in:
Axel Kohlmeyer 2020-08-06 15:50:31 -04:00
parent ad9483343c
commit 0d677321d8
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GPG Key ID: D9B44E93BF0C375A
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98
unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml Normal file
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---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 6 15:40:58 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair born/coul/dsf/cs
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: born/coul/dsf/cs 0.25 8.0
pair_coeff: ! |
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! ""
natoms: 29
init_vdwl: 225.01325775005
init_coul: -116.262182085427
init_stress: ! |2-
4.6548476353031594e+02 4.5051121181207020e+02 7.8830780607527242e+02 -1.0070292272125850e+02 3.7932502866866969e+01 1.0553864562325985e+02
init_forces: ! |2
1 -4.4641074718374796e+00 6.5654664922425383e+01 8.4289201975265982e+01
2 4.0311842353028624e+01 3.0257535401299727e+01 -4.9096930370239420e+01
3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01
4 -5.4326075691646452e+00 1.4750070332641836e+00 -4.1453377417337594e+00
5 -2.1840552105120996e+00 -2.0820945236498694e+00 7.8504362907775436e+00
6 -1.3458475468447563e+02 1.4573608496561206e+02 1.3350063946264041e+02
7 3.1172252284802044e+00 -4.3128967618489632e+01 -2.4355183830544655e+02
8 7.7977506904524754e+00 -8.5382231680036949e+00 6.6109004772120187e+01
9 1.9941491302607346e+01 1.3989277582182677e+01 8.2015176223230995e+01
10 9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01
11 -2.4897126629767046e+00 -2.8321358843182951e+00 -7.0356961622427345e+00
12 1.4309767269332680e+01 5.0245809380075501e+00 -3.2735260664726580e+00
13 5.5540753662653000e+00 -2.2023993732628737e+00 -3.0618787941595627e-01
14 -3.4645291929560251e+00 9.0208906948568557e-01 -6.1598725549849496e+00
15 1.6497973196839805e-01 5.7610138437210674e+00 1.0388423002469940e+00
16 7.5198550890136460e+01 -5.8250369682046070e+01 -1.7473483250665458e+02
17 -7.2047911016472369e+01 5.3986247830551847e+01 1.8071845329505265e+02
18 5.4865434693949500e-01 5.4795093909080101e+00 -8.4742180617754297e+00
19 1.9220633751034331e+00 -1.0885665726844067e+00 5.9236082764536580e+00
20 -2.9954564482234325e+00 -4.2803216032204601e+00 4.4747365104553127e+00
21 -1.6525887219216475e+01 -1.6791180321860896e+01 5.2088959037553678e+01
22 -2.7794558712527092e+01 -7.9035624631990213e+00 -4.0215539211939507e+01
23 4.3840858038837126e+01 2.5199748035048120e+01 -1.1304867969464665e+01
24 9.7024935924746742e+00 -4.6652912712429462e+01 2.5828050400755373e+01
25 -3.8034229076586556e+01 3.3184478584168566e+00 -3.1022383460045887e+01
26 2.7759257897664870e+01 4.3090577628647004e+01 4.5508599095678770e+00
27 9.4540809516248068e+00 -5.0442863407123852e+01 1.9202978230103980e+01
28 -4.2634181882990454e+01 1.5556514661238053e+01 -2.8124333709589369e+01
29 3.3595845049033741e+01 3.4856379135410293e+01 8.9087361003241199e+00
run_vdwl: 158.434782247931
run_coul: -114.493744545081
run_stress: ! |2-
3.6457599858106323e+02 3.5447775569312563e+02 5.1484466370895007e+02 -9.2184537777848647e+01 3.3327026119667003e+01 7.7318576297238295e+01
run_forces: ! |2
1 3.3128565928816736e+00 5.4462232338907675e+01 5.7819825620081382e+01
2 2.4741711089801676e+01 1.7215897652018715e+01 -3.0619730806082021e+01
3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01
4 -5.2186950995461077e+00 1.5388493910159622e+00 -4.0518642704153489e+00
5 -1.9740472219907386e+00 -1.6710869413430212e+00 7.2060846542775732e+00
6 -9.7531884089785336e+01 9.9793556580413593e+01 5.2098481038771901e+01
7 4.1240901037470978e+00 -2.6627630139738919e+01 -1.3429437375227437e+02
8 4.0961464557336393e+00 -1.6859216412227742e+00 5.7786048678057334e+01
9 1.3898962563226151e+01 6.1784815300352385e+00 5.3698406201380600e+01
10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382065e+01
11 -2.6886774410153995e+00 -2.5516346181388614e+00 -6.9603326359120121e+00
12 1.3657116374147838e+01 5.0998174536259011e+00 -3.8311422196898803e+00
13 5.2106464538019850e+00 -1.9694276886777915e+00 -3.1806000271177143e-01
14 -3.2502839177058052e+00 7.6870953022794242e-01 -5.2552653229769204e+00
15 2.5381417765419339e-03 5.5670489097503530e+00 1.0731442832077982e+00
16 4.7451100017037810e+01 -4.0685593584410093e+01 -9.5760224948203970e+01
17 -4.3207417432057618e+01 3.4918390165235508e+01 1.0330298136883876e+02
18 -7.8633626956610705e-02 5.1621863754062458e+00 -7.8408453675787255e+00
19 2.3491071350704815e+00 -8.8427683425379833e-01 5.9940920406682379e+00
20 -2.9045058075719248e+00 -4.1696098186895840e+00 3.9210010976007874e+00
21 -1.1670443819074521e+01 -1.0138720509131051e+01 3.5558210752504820e+01
22 -1.9698153723974421e+01 -6.0607216096940499e+00 -2.7508478755382473e+01
23 3.0835222734122727e+01 1.6748088264051564e+01 -7.4052523774694459e+00
24 9.4619363908432437e+00 -3.3810430721396280e+01 2.0200434023345363e+01
25 -3.0551295230862227e+01 1.9603242823861462e+00 -2.4994048576690659e+01
26 2.0444751175621061e+01 3.1599870621201820e+01 4.0782746097595677e+00
27 6.0377133407499386e+00 -3.4167133913114682e+01 1.2057831650379896e+01
28 -2.9188933983003132e+01 1.0118794842901607e+01 -1.8843451954617606e+01
29 2.3619323491389739e+01 2.4015398350159305e+01 6.7599228374505618e+00
...

98
unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml Normal file
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@ -0,0 +1,98 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 6 15:40:59 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair born/coul/wolf/cs
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: born/coul/wolf/cs 0.25 8.0
pair_coeff: ! |
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! ""
natoms: 29
init_vdwl: 225.01325775005
init_coul: -115.714526063965
init_stress: ! |2-
4.6548476353031594e+02 4.5051121181207009e+02 7.8830780607527231e+02 -1.0070292272125855e+02 3.7932502866866884e+01 1.0553864562325978e+02
init_forces: ! |2
1 -4.4641074718374725e+00 6.5654664922425383e+01 8.4289201975265982e+01
2 4.0311842353028624e+01 3.0257535401299727e+01 -4.9096930370239420e+01
3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01
4 -5.4326075691646443e+00 1.4750070332641836e+00 -4.1453377417337585e+00
5 -2.1840552105120996e+00 -2.0820945236498698e+00 7.8504362907775436e+00
6 -1.3458475468447566e+02 1.4573608496561206e+02 1.3350063946264041e+02
7 3.1172252284802022e+00 -4.3128967618489632e+01 -2.4355183830544655e+02
8 7.7977506904524736e+00 -8.5382231680036966e+00 6.6109004772120187e+01
9 1.9941491302607346e+01 1.3989277582182680e+01 8.2015176223230981e+01
10 9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01
11 -2.4897126629767046e+00 -2.8321358843182929e+00 -7.0356961622427328e+00
12 1.4309767269332687e+01 5.0245809380075501e+00 -3.2735260664726580e+00
13 5.5540753662652991e+00 -2.2023993732628724e+00 -3.0618787941595521e-01
14 -3.4645291929560260e+00 9.0208906948568457e-01 -6.1598725549849505e+00
15 1.6497973196839777e-01 5.7610138437210665e+00 1.0388423002469944e+00
16 7.5198550890136474e+01 -5.8250369682046085e+01 -1.7473483250665461e+02
17 -7.2047911016472383e+01 5.3986247830551854e+01 1.8071845329505268e+02
18 5.4865434693948656e-01 5.4795093909080022e+00 -8.4742180617754261e+00
19 1.9220633751034335e+00 -1.0885665726844072e+00 5.9236082764536597e+00
20 -2.9954564482234232e+00 -4.2803216032204512e+00 4.4747365104553065e+00
21 -1.6525887219216497e+01 -1.6791180321860907e+01 5.2088959037553686e+01
22 -2.7794558712527092e+01 -7.9035624631990222e+00 -4.0215539211939507e+01
23 4.3840858038837148e+01 2.5199748035048131e+01 -1.1304867969464670e+01
24 9.7024935924746885e+00 -4.6652912712429405e+01 2.5828050400755362e+01
25 -3.8034229076586527e+01 3.3184478584168597e+00 -3.1022383460045873e+01
26 2.7759257897664831e+01 4.3090577628646948e+01 4.5508599095678681e+00
27 9.4540809516247997e+00 -5.0442863407123895e+01 1.9202978230103980e+01
28 -4.2634181882990461e+01 1.5556514661238062e+01 -2.8124333709589376e+01
29 3.3595845049033763e+01 3.4856379135410322e+01 8.9087361003241234e+00
run_vdwl: 158.434782247931
run_coul: -113.929272955805
run_stress: ! |2-
3.6457599858106312e+02 3.5447775569312569e+02 5.1484466370894995e+02 -9.2184537777848661e+01 3.3327026119666925e+01 7.7318576297238266e+01
run_forces: ! |2
1 3.3128565928816638e+00 5.4462232338907683e+01 5.7819825620081396e+01
2 2.4741711089801687e+01 1.7215897652018725e+01 -3.0619730806082039e+01
3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01
4 -5.2186950995461068e+00 1.5388493910159624e+00 -4.0518642704153480e+00
5 -1.9740472219907381e+00 -1.6710869413430212e+00 7.2060846542775732e+00
6 -9.7531884089785322e+01 9.9793556580413565e+01 5.2098481038771915e+01
7 4.1240901037471023e+00 -2.6627630139738915e+01 -1.3429437375227437e+02
8 4.0961464557336216e+00 -1.6859216412227556e+00 5.7786048678057305e+01
9 1.3898962563226153e+01 6.1784815300352367e+00 5.3698406201380600e+01
10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382061e+01
11 -2.6886774410154004e+00 -2.5516346181388623e+00 -6.9603326359120139e+00
12 1.3657116374147842e+01 5.0998174536259002e+00 -3.8311422196898794e+00
13 5.2106464538019868e+00 -1.9694276886777924e+00 -3.1806000271177137e-01
14 -3.2502839177058052e+00 7.6870953022794231e-01 -5.2552653229769231e+00
15 2.5381417765425567e-03 5.5670489097503548e+00 1.0731442832077982e+00
16 4.7451100017037810e+01 -4.0685593584410100e+01 -9.5760224948203970e+01
17 -4.3207417432057625e+01 3.4918390165235508e+01 1.0330298136883876e+02
18 -7.8633626956618755e-02 5.1621863754062369e+00 -7.8408453675787166e+00
19 2.3491071350704882e+00 -8.8427683425379233e-01 5.9940920406682432e+00
20 -2.9045058075719221e+00 -4.1696098186895822e+00 3.9210010976007812e+00
21 -1.1670443819074549e+01 -1.0138720509131064e+01 3.5558210752504799e+01
22 -1.9698153723974411e+01 -6.0607216096940473e+00 -2.7508478755382452e+01
23 3.0835222734122745e+01 1.6748088264051574e+01 -7.4052523774694468e+00
24 9.4619363908432472e+00 -3.3810430721396251e+01 2.0200434023345355e+01
25 -3.0551295230862216e+01 1.9603242823861455e+00 -2.4994048576690645e+01
26 2.0444751175621047e+01 3.1599870621201791e+01 4.0782746097595632e+00
27 6.0377133407499599e+00 -3.4167133913114647e+01 1.2057831650379899e+01
28 -2.9188933983003132e+01 1.0118794842901602e+01 -1.8843451954617603e+01
29 2.3619323491389721e+01 2.4015398350159277e+01 6.7599228374505573e+00
...

103
unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml Normal file
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@ -0,0 +1,103 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 6 15:41:17 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair buck/coul/long/cs
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: buck/coul/long/cs 8.0
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! ""
natoms: 29
init_vdwl: 143.749538808183
init_coul: 225.821984927182
init_stress: ! |2-
2.6268462974492968e+02 2.4453040393552541e+02 4.2238514060239214e+02 -4.9838161454365292e+01 2.3794926056854369e+01 5.6299162695298399e+01
init_forces: ! |2
1 -1.4474100521931734e+00 3.7999179450014772e+01 4.9063406557889500e+01
2 2.3385022495157987e+01 1.6548235144847698e+01 -2.9130926039474712e+01
3 -1.9509489550735033e+01 -5.0839327648435770e+01 -2.0151992745211167e+01
4 -4.2902698972297442e+00 1.1246088489731383e+00 -3.2386592624453137e+00
5 -1.8673394141543302e+00 -1.5566611881491335e+00 6.0081950212154283e+00
6 -6.9623881283005630e+01 7.3169304364979581e+01 6.3504463501478554e+01
7 2.4975435761884730e-02 -2.0564775327035175e+01 -1.2606742324039315e+02
8 1.1999191074770632e+00 -1.8702577279588799e+00 3.7422567833947625e+01
9 1.2011011222165862e+01 5.3887637616050990e+00 4.7397757726024381e+01
10 4.8240765501162777e+01 -6.2509801594788435e+01 -1.8154762950889072e+01
11 -2.0864928065846824e+00 -1.9911619911750849e+00 -5.4829373375012489e+00
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run_stress: ! |2-
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...