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add tests for tabulated msm coulomb

This commit is contained in:
Axel Kohlmeyer 2020-08-22 22:08:08 -04:00
parent e78100bdba
commit c8f2634b44
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GPG Key ID: D9B44E93BF0C375A
6 changed files with 618 additions and 0 deletions
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105
unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml Normal file
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@ -0,0 +1,105 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:05:53 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair born/coul/msm
kspace msm
pre_commands: ! ""
post_commands: ! |
pair_modify table 16
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: born/coul/msm 12.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n"
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 225.009623463391
init_coul: 114.131380823567
init_stress: ! |2-
4.6462918813446385e+02 4.4899642853749270e+02 7.8631555812755107e+02 -1.0022375678502866e+02 3.8087783960336296e+01 1.0611933533009946e+02
init_forces: ! |2
1 -4.6723261224668660e+00 6.5701645962102603e+01 8.4412589327695187e+01
2 4.0395442422812486e+01 3.0141607924568596e+01 -4.9169071035813957e+01
3 -3.3567064784907856e+01 -9.0458717556272944e+01 -3.5275914745939566e+01
4 -5.3726052314941528e+00 1.4856907007116891e+00 -4.1900444408514659e+00
5 -2.1184692270616057e+00 -2.0517294329937981e+00 7.8248404545307251e+00
6 -1.3434686887227471e+02 1.4589993143586958e+02 1.3317608911480906e+02
7 2.9902207817226154e+00 -4.3285726954722698e+01 -2.4334239817321239e+02
8 7.6989933369348558e+00 -8.7777446495507263e+00 6.6292540139546105e+01
9 2.0040115867204552e+01 1.4119828793975080e+01 8.2000389230951342e+01
10 9.2973009747760003e+01 -1.1559552055771047e+02 -3.3780566435417931e+01
11 -2.5148533173464114e+00 -2.7774621859037905e+00 -7.0583062947297206e+00
12 1.4462787741182396e+01 4.8670746269266143e+00 -3.2507550523105726e+00
13 5.4977481909545070e+00 -2.1597762048992268e+00 -2.9867089215469472e-01
14 -3.5242869843273863e+00 9.5162834714696631e-01 -6.1560476392546875e+00
15 1.1914633616965276e-01 5.7895660512190057e+00 1.0301278141889270e+00
16 7.5124810371904985e+01 -5.8101592336106691e+01 -1.7456046391106855e+02
17 -7.2053759563535166e+01 5.3840306817213474e+01 1.8041339619504487e+02
18 7.8956558407798627e-01 6.1014275840242931e+00 -8.9970202163964288e+00
19 1.8456876917207437e+00 -1.3991078906125181e+00 6.2358620148659005e+00
20 -3.1293946770382166e+00 -4.5663074955207463e+00 4.7514600744934903e+00
21 -1.6406749515304256e+01 -1.6501420409899136e+01 5.1644386660251392e+01
22 -2.7850617363250315e+01 -7.9941476236414841e+00 -3.9964370968810492e+01
23 4.3750260684569071e+01 2.5045875846617850e+01 -1.1097655938205337e+01
24 9.6389348571380502e+00 -4.5960755334976632e+01 2.5705344553332495e+01
25 -3.7946729268568383e+01 3.0655306989902984e+00 -3.0929646313763389e+01
26 2.7688882325387258e+01 4.2709307251291918e+01 4.5814320636962496e+00
27 9.2127777588853803e+00 -4.9743145817451357e+01 1.8793705897680244e+01
28 -4.2446746701351501e+01 1.5146990306640154e+01 -2.7893182357714910e+01
29 3.3722087930502333e+01 3.4506742102964189e+01 9.1019508745580708e+00
run_vdwl: 158.517821228768
run_coul: 115.962240913696
run_stress: ! |2-
3.6387648397931588e+02 3.5301003752982047e+02 5.1307556406547917e+02 -9.1562321417279833e+01 3.3594654109187168e+01 7.7956883465375853e+01
run_forces: ! |2
1 3.1145970722922813e+00 5.4525990307381853e+01 5.7918976793358901e+01
2 2.4809254082586381e+01 1.7077500801694065e+01 -3.0676642389207348e+01
3 -3.0681041713774849e+01 -6.2343477316464032e+01 -2.4087070040233044e+01
4 -5.1593256652650918e+00 1.5471587511193317e+00 -4.1007486840186926e+00
5 -1.9072339462680974e+00 -1.6445169266698272e+00 7.1844780492534994e+00
6 -9.7227061060233538e+01 9.9934898952367107e+01 5.1846594365018234e+01
7 3.9872822224787048e+00 -2.6783719185441875e+01 -1.3414790026540734e+02
8 3.9254286479685390e+00 -1.8806812769936683e+00 5.7983856261910056e+01
9 1.4010216424977763e+01 6.2974294391086145e+00 5.3689010717585475e+01
10 6.9394114287350163e+01 -8.8353236590403000e+01 -2.9800578882665189e+01
11 -2.7156479275017289e+00 -2.4963131920388135e+00 -6.9853574089021198e+00
12 1.3808226882219833e+01 4.9563009446178379e+00 -3.8000668589540143e+00
13 5.1568629281476310e+00 -1.9299562668444334e+00 -3.1250556113418748e-01
14 -3.3113070014742112e+00 8.1572283230231080e-01 -5.2530150667850624e+00
15 -4.2234869535507903e-02 5.5876265612171423e+00 1.0603082430152573e+00
16 4.7392602397085675e+01 -4.0554132567343352e+01 -9.5667482600039818e+01
17 -4.3240644435896243e+01 3.4796459526178062e+01 1.0306838335312038e+02
18 1.7035976233006297e-01 5.8315308908160244e+00 -8.3008273079895538e+00
19 2.2737281999154466e+00 -1.2136493217418693e+00 6.2706215245225865e+00
20 -3.0498375670139026e+00 -4.4804073660705370e+00 4.1711099502749791e+00
21 -1.1564346721782504e+01 -9.8933258271453663e+00 3.5174887378978461e+01
22 -1.9796455445188602e+01 -6.1471247339727784e+00 -2.7299108457038624e+01
23 3.0799852418096041e+01 1.6634666356950142e+01 -7.2149017818155388e+00
24 9.3653371836176404e+00 -3.3214622489949974e+01 2.0067072450130503e+01
25 -3.0504095515309999e+01 1.7046500588910687e+00 -2.4914216393450818e+01
26 2.0444518202980291e+01 3.1326578284999453e+01 4.1342439375362732e+00
27 5.8450920562190083e+00 -3.3514776371852228e+01 1.1710721520060646e+01
28 -2.9102697260303724e+01 9.7310403863154153e+00 -1.8687137784921696e+01
29 2.3804456361282547e+01 2.3682385338973308e+01 6.9672949377977824e+00
...

105
unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml Normal file
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@ -0,0 +1,105 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:05:53 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair buck/coul/msm
kspace msm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: buck/coul/msm 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: 143.749538808172
init_coul: 226.465163473713
init_stress: ! |2-
2.6217223817480522e+02 2.4398322761761119e+02 4.2145301245028469e+02 -4.9520774663735487e+01 2.4077558427717523e+01 5.6176686601157868e+01
init_forces: ! |2
1 -1.3612342552978220e+00 3.7909060286159267e+01 4.9085082764621667e+01
2 2.3384237617804189e+01 1.6578021556655582e+01 -2.9200205053508675e+01
3 -1.9508282117948774e+01 -5.0839662734296446e+01 -2.0148561655103677e+01
4 -4.2930801564872265e+00 1.1255473254979382e+00 -3.2382742736470407e+00
5 -1.8877720380059577e+00 -1.5461570903475677e+00 6.0118689548541830e+00
6 -6.9589084749026085e+01 7.3118756927051336e+01 6.3231771334210471e+01
7 -4.3724871335865292e-02 -2.0532324533041741e+01 -1.2592639037046813e+02
8 1.2648881771246683e+00 -1.8786992646127081e+00 3.7593093258171066e+01
9 1.2005271628774135e+01 5.3525296254412540e+00 4.7408988016202606e+01
10 4.8222747575363414e+01 -6.2496088450414845e+01 -1.8169669037695034e+01
11 -2.1105378066035065e+00 -1.9658359658074545e+00 -5.5150469163105340e+00
12 1.1661458001278147e+01 3.4698278379554428e+00 -2.1478928080178994e+00
13 4.3695170389235267e+00 -1.7548352635670732e+00 -2.8776610558846555e-01
14 -2.9000866600077493e+00 7.5292541582614581e-01 -4.8122502463774639e+00
15 2.3866544210097013e-01 4.4342895397381499e+00 5.7974073697843775e-01
16 4.0260804920218717e+01 -3.2786734505684542e+01 -8.8162851681529972e+01
17 -3.8501159131475156e+01 3.0778512895587767e+01 9.1944594492016193e+01
18 3.0801880440615237e-01 4.9132078056488648e+00 -8.1683038515224116e+00
19 2.0372330247567172e+00 -7.8344722174261450e-01 5.7300336837057255e+00
20 -2.9205040066053636e+00 -4.0408507047551110e+00 4.2766322240054420e+00
21 -8.8758130576947298e+00 -8.1407343529264882e+00 2.7233741565175436e+01
22 -1.5713544083150392e+01 -4.9120837817353022e+00 -2.1424487689922053e+01
23 2.4121976082940886e+01 1.3519097827294384e+01 -5.2358829438607426e+00
24 5.3286664511158159e+00 -2.4073959159127980e+01 1.3330235366046221e+01
25 -2.1443057901243794e+01 9.2275387140334386e-01 -1.7061835525979092e+01
26 1.5531992012034367e+01 2.2886553694303810e+01 3.0943152624172980e+00
27 4.5726620680707963e+00 -2.6041323711122949e+01 9.8983244066517280e+00
28 -2.3279647768186493e+01 7.5396562185096743e+00 -1.5121646456861377e+01
29 1.9119389758156409e+01 1.8491995912109910e+01 5.2026425513360959e+00
run_vdwl: 121.764878699463
run_coul: 227.174468571459
run_stress: ! |2-
2.3542362350854432e+02 2.1732857470978792e+02 3.4472872871544200e+02 -4.8097476436750938e+01 2.2369545314645602e+01 5.0594671233200948e+01
run_forces: ! |2
1 1.6703129529188125e+00 3.4615582607988060e+01 4.0156155487042973e+01
2 1.8087345537075151e+01 1.2247204990680453e+01 -2.2665758471508582e+01
3 -1.8969092698810176e+01 -4.2052594493213547e+01 -1.6679347422023483e+01
4 -4.0762667520270668e+00 1.1088205577625916e+00 -3.1416367224964117e+00
5 -1.7678353724119078e+00 -1.3301897054473499e+00 5.6330370956881159e+00
6 -5.9319268507752213e+01 6.0841537480092008e+01 4.0526115553361379e+01
7 8.8197849278017915e-01 -1.6601884583255984e+01 -9.4662430990127262e+01
8 -9.0664542798844002e-03 8.3849196112176427e-01 3.6094764212959127e+01
9 1.0122083928370071e+01 2.3532006764935063e+00 3.8098586062348510e+01
10 4.2012980601056533e+01 -5.5259625245129641e+01 -1.7635039095700673e+01
11 -2.1198968586681946e+00 -1.6662336986889545e+00 -5.1830106293186446e+00
12 1.1303967282261448e+01 3.4217489934165921e+00 -2.5868228383514604e+00
13 4.1464470139290048e+00 -1.5944726495865951e+00 -2.8930972653980136e-01
14 -2.7453263746156091e+00 6.5881424768576058e-01 -4.2024319297101744e+00
15 1.2798850726417882e-01 4.3346698713149454e+00 6.2227752479031195e-01
16 3.2800909379922267e+01 -2.8372092411729398e+01 -6.7005163968173846e+01
17 -3.0833546436884490e+01 2.6162284883577250e+01 7.1085692250425879e+01
18 -2.6243189073280659e-01 4.4893832376191423e+00 -7.7149617889642652e+00
19 2.4655330016857104e+00 -4.9990485216883768e-01 5.8662127723815907e+00
20 -2.8386657032986222e+00 -3.9057484936458429e+00 3.7658352426302830e+00
21 -7.8025665187305808e+00 -6.1434141193403526e+00 2.2713506699381345e+01
22 -1.3535975224784096e+01 -4.4827843399063267e+00 -1.7867515969273331e+01
23 2.0843097978764426e+01 1.1110852346733548e+01 -4.2354694728748186e+00
24 6.0068797217371701e+00 -2.1571306718840283e+01 1.2644273378870498e+01
25 -2.0661723875999876e+01 5.7300982588680638e-01 -1.6538850991387701e+01
26 1.4038902406895604e+01 2.0734396551962067e+01 3.2302015846198913e+00
27 4.0044507075362379e+00 -2.1705500021459482e+01 7.8803384605089679e+00
28 -1.9812970429932285e+01 6.1603163670174572e+00 -1.2629825517655037e+01
29 1.6241755586731013e+01 1.5535436733060664e+01 4.7205792090965915e+00
...

92
unittest/force-styles/tests/mol-pair-coul_msm_table.yaml Normal file
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@ -0,0 +1,92 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:05:54 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair coul/msm
kspace msm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: coul/msm 12.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: 114.131383580102
init_stress: ! |-
-2.4267791676000897e+01 -4.5756714657540712e+01 -4.2967563337009388e+01 5.5703418947052219e+00 -6.0923254743244728e+00 1.1018049168817702e+01
init_forces: ! |2
1 2.3169325100317013e+00 -3.2800480739253385e-01 6.5603422816590351e-01
2 -5.6424554047622089e-02 -3.1396306035355757e+00 -1.5595008030179369e+00
3 -1.2700262031204916e-02 -9.2560426588892381e-02 4.0737784936038683e-02
4 3.4781275998342576e-02 4.0994829004894588e-02 -3.4239925440003510e-01
5 -4.2395915161477971e-01 7.3603819252737801e-01 -1.2739657485555148e-01
6 1.9757076027592493e+00 -3.4960933327797803e+00 -3.4201640458971170e+00
7 -3.7518522247763547e-01 5.3993395276598177e-01 4.3601447564521854e+00
8 -1.7266850997494634e+00 3.9708659451301056e+00 2.8915126735539340e+00
9 1.8258602901011922e+00 -5.5141844061531726e+00 1.3724847938529174e+00
10 -2.7392541645951002e-01 4.4765428046829320e-01 -2.8146989358605301e-01
11 -9.5966471539752174e-01 1.1528003795466106e+00 -6.4309478458295954e-01
12 3.1819854039328130e+00 -8.6335309803608784e-01 1.5901475324063978e+00
13 -1.7042167132415392e-01 8.8783726727787074e-02 -1.9529590434809427e-01
14 -1.1856852388425367e+00 4.7789671882553947e-01 -1.1934088465639706e-01
15 2.5833476465361460e-01 -1.1906750618178201e-01 -1.0660303258853581e+00
16 -8.5770008777767304e-01 -2.3622089562426579e-01 2.2531357894722248e+00
17 -2.4521445214821540e+00 5.8973227888201434e+00 -7.3263768033004615e+00
18 8.0719126492359361e-01 6.1331715862786673e+00 -9.0265273923160407e+00
19 1.8459668272905374e+00 -1.3980305234975205e+00 6.2336430423356131e+00
20 -3.1288247722403573e+00 -4.5655215458408431e+00 4.7507320914323099e+00
21 2.0306484245543475e+00 5.1315180023614095e+00 -9.8207018498313996e+00
22 1.7292843033088272e+00 -8.2619025539429258e-01 6.4426324079548163e+00
23 -4.2559874654145267e+00 -3.7674932717836032e+00 3.9486661748207328e+00
24 -1.7163476483970905e+00 1.0716417346012644e+01 -5.5167626336597309e+00
25 3.2240507209146498e+00 -3.5600869457826900e+00 3.6846059450737161e+00
26 -2.1144772398874316e+00 -7.3303757329350745e+00 1.2129063148913726e+00
27 -2.5417586170969213e+00 1.1648838819071136e+01 -4.5036470766211476e+00
28 4.6868036569188680e+00 -5.1092487641625155e+00 3.9981377912030145e+00
29 -1.6656553611471538e+00 -6.6361744518519572e+00 5.1318690040709902e-01
run_vdwl: 0
run_coul: 113.058278557077
run_stress: ! |-
-2.5695957966588988e+01 -4.5981169313887513e+01 -4.2433702988798949e+01 4.9052466337291829e+00 -7.1301483187493266e+00 1.0197238660774085e+01
run_forces: ! |2
1 2.3257705447467725e+00 -3.0941342747436373e-01 6.5880016059557889e-01
2 -1.3947454543444543e-01 -3.1637609203207386e+00 -1.5506784401654559e+00
3 -1.3501468089142533e-02 -9.4693297871044219e-02 3.9215391415630213e-02
4 4.4390369968501979e-02 3.7461281743725233e-02 -3.4679110740559621e-01
5 -4.1240515231104102e-01 7.3495006173040534e-01 -1.3401795642039521e-01
6 1.9229817470285877e+00 -3.4765249742743793e+00 -3.3275985038787672e+00
7 -3.2865465377006303e-01 5.2742951123680060e-01 4.2528727749433388e+00
8 -1.6241606992068600e+00 3.9340613353418044e+00 2.8844871680749176e+00
9 1.7990485715469549e+00 -5.5959890430769823e+00 1.4618558883071644e+00
10 -2.7761093745666804e-01 4.4114683002656824e-01 -2.9059112554914118e-01
11 -9.6058018626142461e-01 1.1580599432799330e+00 -6.2754026009395514e-01
12 3.1741794086629773e+00 -8.4292239402730706e-01 1.6107421415442400e+00
13 -1.8014382636779289e-01 7.9043389696342142e-02 -1.9737478903795086e-01
14 -1.1875091158199436e+00 4.8600216681926522e-01 -1.1399770942841514e-01
15 2.7386113048081051e-01 -1.4253751708511392e-01 -1.0907260540827179e+00
16 -8.7550768068249074e-01 -2.3897348755219194e-01 2.2704719703311018e+00
17 -2.4705763748799603e+00 6.0345390897601661e+00 -7.4206364034699179e+00
18 3.7629574650683789e-01 5.6654728131047181e+00 -8.7189931352643928e+00
19 2.2635603864135616e+00 -1.0437750539445705e+00 6.3986649377434608e+00
20 -3.1041980586399185e+00 -4.4566395693871916e+00 4.2630597894210052e+00
21 2.1685843975388770e+00 4.8958239601552114e+00 -9.8875399885346518e+00
22 2.0543356817887046e+00 -5.7288055423943229e-01 6.5771296114913929e+00
23 -4.7062446099170252e+00 -3.8094489766104949e+00 3.8689546597030233e+00
24 -1.9486309348760944e+00 1.1028753107789740e+01 -5.7541887048587794e+00
25 3.7178614197912321e+00 -3.4866928057490392e+00 4.1071469026299114e+00
26 -2.3505729309823300e+00 -7.6942423581408788e+00 1.0642772360399546e+00
27 -2.7656630156568407e+00 1.1908437194961415e+01 -4.3968861734940354e+00
28 5.0074553961332953e+00 -5.2000175890681524e+00 4.0672946896522948e+00
29 -1.7828906102550728e+00 -6.8026687168242104e+00 3.3258702979115212e-01
...

102
unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml Normal file
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@ -0,0 +1,102 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:05:54 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair lj/charmm/coul/msm
kspace msm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: lj/charmm/coul/msm 10.0 12.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
lj14_1 2
lj14_2 2
lj14_3 2
lj14_4 2
implicit 0
cut_coul 0
natoms: 29
init_vdwl: 749.235242989762
init_coul: 114.131383580102
init_stress: ! |2-
2.1551140289603964e+03 2.1531297597181838e+03 4.6224268583061594e+03 -7.5399507416514484e+02 1.8659551442944785e+01 6.7753821086444407e+02
init_forces: ! |2
1 -2.1016380354948158e+01 2.6961785557664524e+02 3.3338429823109425e+02
2 1.5822912231522645e+02 1.2711045773465023e+02 -1.8785632356758191e+02
3 -1.3530170284827557e+02 -3.8713572095630821e+02 -1.4564908156260313e+02
4 -7.8363281359506205e+00 2.1760453823536059e+00 -5.9378543319326811e+00
5 -2.9416336815195878e+00 -3.3161143331731791e+00 1.2025305271714011e+01
6 -8.2993095821214786e+02 9.6044557870079154e+02 1.1474899697646276e+03
7 5.7828212898947214e+01 -3.3555019956065917e+02 -1.7136025103150396e+03
8 1.4278724057098458e+02 -1.0530389653126699e+02 4.0279744716730005e+02
9 8.0982805377311450e+01 7.9758825988698021e+01 3.5169424193064100e+02
10 5.3091482798676179e+02 -6.0996230942128796e+02 -1.8384019719823837e+02
11 -3.3126808633877260e+00 -4.7549665706658537e+00 -1.0302167471844491e+01
12 2.0709158396969688e+01 9.7697682816250477e+00 -6.3353098769230556e+00
13 7.9282234480363947e+00 -3.1210246531914776e+00 -3.4426007406958159e-01
14 -4.5709573859095318e+00 1.1642596874970981e+00 -8.8700617863544640e+00
15 5.3785764937894137e-02 8.3655513176221206e+00 1.9471296006627532e+00
16 4.6240562753242131e+02 -3.3111360939022404e+02 -1.1870498727021129e+03
17 -4.5579534058865829e+02 3.2144019198467834e+02 1.1985160111733887e+03
18 7.8833406562650621e-01 6.0999554252435724e+00 -8.9955874963728615e+00
19 1.8462849171260798e+00 -1.3982659648562021e+00 6.2353855703795755e+00
20 -3.1298223595149097e+00 -4.5665456163268878e+00 4.7511037952582154e+00
21 -6.9535719808298694e+01 -7.6484212441331081e+01 2.1607515770563893e+02
22 -1.0635913159992312e+02 -2.7019987848622574e+01 -1.6313649128816729e+02
23 1.7538864954346764e+02 1.0405353910214299e+02 -5.2357140315307298e+01
24 3.4875008778634452e+01 -2.0109952801221368e+02 1.0666644920377433e+02
25 -1.4529091353043674e+02 2.0347045547091323e+01 -1.2117180395146300e+02
26 1.0979686558409357e+02 1.8056746593108005e+02 1.3863047172801807e+01
27 4.9268790999233929e+01 -2.1540598666832003e+02 8.6345383063447272e+01
28 -1.7572634968463726e+02 7.2424826918876605e+01 -1.1807149075889181e+02
29 1.2694498087382951e+02 1.4289100038945139e+02 3.1729223046173637e+01
run_vdwl: 147.043776338633
run_coul: 120.800133817676
run_stress: ! |2-
6.0714663311745971e+02 6.2725634708136886e+02 4.5374173242579457e+02 -3.0771637405213085e+02 -2.8793287826109200e+01 1.3172686086977939e+02
run_forces: ! |2
1 1.4901689535860479e+01 7.9362943315789622e+01 6.1758299937921862e+01
2 1.9582049051333076e+01 1.2033717565360126e+01 -2.5527893317457991e+01
3 -2.4595995282925898e+02 1.0320599122943503e+02 8.5016527877222359e+01
4 -8.7666850483451171e+00 3.3307143270895119e+00 -6.5800981487831054e+00
5 -2.2550238252519654e+00 -1.8189558325611479e+00 1.0381639706668242e+01
6 1.1566144809091207e+02 -9.8961452523049076e+01 -1.4206288484204066e+02
7 4.0310097102795677e+00 -1.0796608303994823e+01 -4.1053737720803127e+01
8 -2.0278669408347216e+01 2.2416739338834109e+01 5.7007588075069044e+01
9 1.3831275616847163e+01 6.3233093276437895e+00 5.3125632370161163e+01
10 6.4034493496778907e+01 -7.5459379922332801e+01 -7.5613081848628468e+01
11 -7.3900442377866602e+00 -6.7494604284263069e+00 -1.7185400236387881e+01
12 1.7678277469830054e+01 1.1269091649304952e+01 -6.5110753072794152e+00
13 7.2168896794944652e+00 -2.6444828686963686e+00 -4.2612463395781347e-01
14 -4.3479906531649180e+00 9.4719526295738032e-01 -7.1776577441146348e+00
15 -3.2415894349659252e-01 7.8105564183168070e+00 1.9327777783774476e+00
16 5.2553220358744781e+01 -6.8222989829586311e+01 1.4027040949009853e+01
17 -1.8352933977506851e+01 1.7361842537843906e+01 3.6403387920358220e+01
18 -2.7788368930208829e-01 6.3931125373835611e+00 -7.3568514904287898e+00
19 2.2961493263766268e+00 -1.7083534014704733e+00 5.9508358805826278e+00
20 -2.9296182765742396e+00 -4.5612267825102339e+00 3.9549263809911017e+00
21 -9.6780978167157254e+00 -8.5051106959227312e+00 3.4792566153070915e+01
22 -1.8186664029647432e+01 -5.4051690417593203e+00 -2.6632304585921133e+01
23 2.7110232217737764e+01 1.4702213683923395e+01 -7.2378947376832157e+00
24 1.1387747767279770e+01 -3.0705432107706503e+01 2.0564397900216544e+01
25 -2.9706818761609675e+01 2.8110985578415022e+00 -2.4644099885398674e+01
26 1.7395573900768980e+01 2.7712408960708544e+01 3.1227837959301090e+00
27 1.6512707537981939e+00 -3.2507870938781259e+01 9.2893135681090975e+00
28 -2.3920412291442325e+01 8.5646513166516911e+00 -1.5561037446647953e+01
29 2.3043626812407886e+01 2.3800906647713308e+01 6.2424236518441303e+00
...

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

@ -0,0 +1,99 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:05:54 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair lj/cut/coul/msm
kspace msm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: lj/cut/coul/msm 12.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 749.234609413223
init_coul: 114.131383580102
init_stress: ! |2-
2.1551147134940634e+03 2.1531310043019439e+03 4.6224274905057619e+03 -7.5399489040253616e+02 1.8659601917152798e+01 6.7753815264542743e+02
init_forces: ! |2
1 -2.1016398613902432e+01 2.6961779624733612e+02 3.3338430266934483e+02
2 1.5822912217103132e+02 1.2711045735801059e+02 -1.8785632296895872e+02
3 -1.3530169474253765e+02 -3.8713571710725029e+02 -1.4564908007934187e+02
4 -7.8363271298941575e+00 2.1760460115294813e+00 -5.9378537512323213e+00
5 -2.9416332391210940e+00 -3.3161141337674049e+00 1.2025305475901273e+01
6 -8.2993095351386967e+02 9.6044557435048569e+02 1.1474899755372073e+03
7 5.7828224243858998e+01 -3.3555018633851938e+02 -1.7136025039914462e+03
8 1.4278724016527929e+02 -1.0530389425667126e+02 4.0279744396738505e+02
9 8.0982805438763322e+01 7.9758825468674118e+01 3.5169424198884144e+02
10 5.3091483100762991e+02 -6.0996228497863081e+02 -1.8384019943386130e+02
11 -3.3126807717484699e+00 -4.7549652275666920e+00 -1.0302167711930355e+01
12 2.0709153033166174e+01 9.7697672523470089e+00 -6.3353019731541398e+00
13 7.9282218135476130e+00 -3.1210248953367650e+00 -3.4425991897618957e-01
14 -4.5709573285079044e+00 1.1642595497841777e+00 -8.8700619757017858e+00
15 5.3785979101786764e-02 8.3655504435943691e+00 1.9471305801234779e+00
16 4.6240562060257622e+02 -3.3111358855132767e+02 -1.1870498719446668e+03
17 -4.5579535313967983e+02 3.2144023226543231e+02 1.1985160014499788e+03
18 7.8834015726373985e-01 6.0999277042620061e+00 -8.9956148397839950e+00
19 1.8462853741375946e+00 -1.3982669968851122e+00 6.2353852312560640e+00
20 -3.1298217011514065e+00 -4.5665466358399378e+00 4.7511026917118233e+00
21 -6.9535713582295315e+01 -7.6484217222184697e+01 2.1607515198697774e+02
22 -1.0635913033712905e+02 -2.7019987046677663e+01 -1.6313649104476522e+02
23 1.7538864888155865e+02 1.0405353808910958e+02 -5.2357141196585268e+01
24 3.4874995649520713e+01 -2.0109952696022702e+02 1.0666645814253336e+02
25 -1.4529091403440106e+02 2.0347045058129897e+01 -1.2117180305854629e+02
26 1.0979686532462689e+02 1.8056746518909861e+02 1.3863047317934335e+01
27 4.9268806410294808e+01 -2.1540599247253076e+02 8.6345394352289631e+01
28 -1.7572634941651745e+02 7.2424827092422973e+01 -1.1807149055311780e+02
29 1.2694498129839906e+02 1.4289100074319830e+02 3.1729223050582846e+01
run_vdwl: 147.043158278144
run_coul: 120.800133551438
run_stress: ! |2-
6.0714735740280275e+02 6.2725763883474872e+02 4.5374246399858856e+02 -3.0771618191338013e+02 -2.8793231854467404e+01 1.3172684870552641e+02
run_forces: ! |2
1 1.4901675583492649e+01 7.9362893485607074e+01 6.1758303801776677e+01
2 1.9582047650794976e+01 1.2033716239720336e+01 -2.5527891030087925e+01
3 -2.4595994786662976e+02 1.0320598812414032e+02 8.5016525942643483e+01
4 -8.7666839250043687e+00 3.3307149120245305e+00 -6.5800974835544821e+00
5 -2.2550233650943934e+00 -1.8189556399495419e+00 1.0381639864492326e+01
6 1.1566145240868445e+02 -9.8961460261867614e+01 -1.4206288203855189e+02
7 4.0310209390432030e+00 -1.0796588511368931e+01 -4.1053720801867243e+01
8 -2.0278670881257984e+01 2.2416742936565260e+01 5.7007585559173336e+01
9 1.3831275694806225e+01 6.3233085873332664e+00 5.3125632363022113e+01
10 6.4034498149769362e+01 -7.5459355479744090e+01 -7.5613086008100510e+01
11 -7.3900439809383522e+00 -6.7494589952608370e+00 -1.7185399937194173e+01
12 1.7678272792401259e+01 1.1269091176034271e+01 -6.5110679865879675e+00
13 7.2168880154879682e+00 -2.6444827040094014e+00 -4.2612454283250001e-01
14 -4.3479905468099984e+00 9.4719512701402819e-01 -7.1776577863788580e+00
15 -3.2415863415535051e-01 7.8105555959089106e+00 1.9327787931880600e+00
16 5.2553213679928191e+01 -6.8222972952036258e+01 1.4027042589531810e+01
17 -1.8352944498401982e+01 1.7361878444285995e+01 3.6403366162658173e+01
18 -2.7787692318779877e-01 6.3930914662408584e+00 -7.3568722694957902e+00
19 2.2961498690818205e+00 -1.7083544552471590e+00 5.9508357697061820e+00
20 -2.9296176821651323e+00 -4.5612277581705190e+00 3.9549254419787103e+00
21 -9.6780943328486053e+00 -8.5051158809872085e+00 3.4792558330370234e+01
22 -1.8186663082382136e+01 -5.4051681950087875e+00 -2.6632304851060997e+01
23 2.7110231716026480e+01 1.4702212722177208e+01 -7.2378957033999054e+00
24 1.1387734320341307e+01 -3.0705433946606558e+01 2.0564412882298658e+01
25 -2.9706819424206476e+01 2.8110979147921533e+00 -2.4644099136588650e+01
26 1.7395573642934945e+01 2.7712407773302992e+01 3.1227839975096043e+00
27 1.6512843306132134e+00 -3.2507878288627197e+01 9.2893210007872344e+00
28 -2.3920410938056225e+01 8.5646511943612946e+00 -1.5561036552169440e+01
29 2.3043627287732598e+01 2.3800907369375526e+01 6.2424236287337598e+00
...

115
unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml Normal file
View File

@ -0,0 +1,115 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:05:54 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/sdk/coul/long
kspace ewald
pre_commands: ! |
variable write_data_pair index ij
post_commands: ! |
pair_modify table 16
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: lj/sdk/coul/msm 12.0
pair_coeff: ! |
1 1 lj9_6 0.02 2.5
1 2 lj9_6 0.01 1.58114
1 3 lj9_6 0.02 2.82843
1 4 lj9_6 0.0173205 2.78388
1 5 lj9_6 0.0173205 2.78388
2 2 lj12_4 0.005 1.0
2 3 lj12_4 0.01 1.78885
2 4 lj12_4 0.005 0.5
2 5 lj12_4 0.00866025 1.76068
3 3 lj12_6 0.02 3.2
3 4 lj12_6 0.0173205 3.1496
3 5 lj12_6 0.0173205 3.1496
4 4 lj9_6 0.015 3.1
4 5 lj9_6 0.015 3.1
5 5 lj9_6 0.015 3.1
extract: ! |
cut_coul 0
epsilon 2
sigma 2
lj_type 2
lj1 2
lj2 2
lj3 2
lj4 2
rminsq 2
emin 2
natoms: 29
init_vdwl: 96.7010777193035
init_coul: 114.131383580102
init_stress: ! |2-
2.1426829544057128e+02 1.9935971136506137e+02 4.3556533091279061e+02 -7.4617042670646882e+01 1.2498073409815488e+01 6.6416969682910434e+01
init_forces: ! |2
1 3.8063540038860815e+00 3.6504334556230098e+01 3.6401036653794819e+01
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...