jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

using hybrid/overaly to add soft repulsion to purely coulombic pair-styles

This commit is contained in:
abhishandy 2020-08-10 16:52:32 -04:00
parent a7fee0a96f
commit 33c97618be
3 changed files with 290 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

93
unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml Normal file
View File

@ -0,0 +1,93 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 10 16:44:46 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair hybrid/overlay
pair lj/cut
pair coul/cut/soft
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: hybrid/overlay coul/cut/soft 4.0 6.0 8.0 lj/cut 8.0
pair_coeff: ! |
1 1 lj/cut 0.02 2.5
2 2 lj/cut 0.005 1.0
2 4 lj/cut 0.005 0.5
3 3 lj/cut 0.02 3.2
4 4 lj/cut 0.015 3.1
5 5 lj/cut 0.015 3.1
* * coul/cut/soft 0.52
extract: ! ""
natoms: 29
init_vdwl: 8.07036960332133
init_coul: -6.57579763044586
init_stress: ! |2-
3.3056188525495266e+01 3.8943881243005563e+01 2.4713892609892472e+01 -2.9521605433522784e+00 -9.1087143159719162e+00 -1.7962027131120834e+01
init_forces: ! |2
1 1.5973817166587370e-02 -2.5849512574275112e-02 1.4349314975720284e-01
2 1.1661437893992524e-01 -5.4827445223305071e-02 -2.2601116019690834e-01
3 -1.0366797632080360e+01 1.0665290898811616e+01 6.9491956291296209e+00
4 6.3668415940203442e-04 -3.6245394302267886e-03 -2.0911289827080709e-02
5 -2.1975344883455643e-02 2.3185299135022673e-02 -3.9078433083915834e-03
6 1.0364219999013660e+01 -1.0737274883671912e+01 -6.9613703537185270e+00
7 1.4935880192974396e-03 1.0034674876492126e-02 8.1574702977769628e-02
8 -6.8663737105209011e-02 1.2722093437625731e-01 -1.6920023406097086e-02
9 1.0434703890749855e-01 -2.2197873426860887e-01 2.0819759336877833e-01
10 -2.6597352192025340e+01 -2.4907913480145822e+00 -3.1219562057993855e+00
11 -4.5648865767222380e-02 5.3888880600796309e-02 -2.2052443200595209e-02
12 1.7560373424840733e+01 1.6574415387592097e+01 -1.1455159766324989e+01
13 -1.3229481903479206e-02 -1.1272770895154941e-02 4.2931512148414591e-03
14 -5.8406838873095564e-02 1.8967139103433089e-02 -1.3020272870953819e-02
15 1.1532655490635991e-02 3.4979119379107081e-03 -4.3221729398660910e-02
16 9.2425099727407893e+00 -1.4221175369996539e+01 1.4640083796682012e+01
17 -1.7714181591327197e-01 3.4464928098370146e-01 -2.7542575243750161e-01
18 5.6848282728599160e-02 2.5572164911305872e-01 -8.9039631561204702e-02
19 -8.2805254180793278e-02 -1.9332226615499687e-01 2.9263577064588209e-02
20 -5.2300216374039869e-03 6.0834484118361530e-02 2.7379117917867110e-02
21 8.3403038342075228e-03 -1.2911896142827550e-01 -1.1278197160549872e-01
22 -5.6177026598133825e-02 7.4085260538110084e-02 5.5566396710162412e-02
23 1.8305992017088525e-02 -4.0514138001213541e-02 8.7071688124334870e-02
24 -4.1612848296087690e-02 1.1220011175255142e-01 1.6712385355709913e-01
25 -3.6533415983949220e-02 -6.5585589910651665e-02 -1.5441633500064449e-03
26 2.4752386500144913e-02 -1.0320418186961813e-01 -7.1603926797876874e-02
27 -9.9836895788385449e-02 1.4297838277829034e-01 -8.3166582485281443e-02
28 1.9219157401333040e-02 -1.2519846747100560e-01 4.0097586180285402e-02
29 1.2624368927628452e-01 -4.3232086807339080e-02 8.4752873604395568e-02
run_vdwl: 7.26269331801932
run_coul: -6.97644456126866
run_stress: ! |2-
3.0127651057118101e+01 3.4453839719562993e+01 2.1931283076276625e+01 -2.8900662879329531e+00 -8.5061591823548035e+00 -1.5709082735595215e+01
run_forces: ! |2
1 1.6556394726179854e-02 -2.7823379429844208e-02 1.4399677662288241e-01
2 9.4728034633916783e-02 -9.6607229539929881e-02 -2.1057064241428827e-01
3 -9.5252899376491769e+00 9.7744730287893145e+00 6.3175856254776654e+00
4 1.3655766591042394e-03 -3.5997743625432767e-03 -2.1349661918632211e-02
5 -2.1731377938146137e-02 2.3431645306487836e-02 -4.6654114471729909e-03
6 9.5191836369739669e+00 -9.8414923421708664e+00 -6.3311607800906744e+00
7 2.3517013080299586e-03 6.4887395872065962e-03 8.0968146370040933e-02
8 -6.5838979183396623e-02 1.2723201485976468e-01 -1.4419462918936282e-02
9 1.0313127627543547e-01 -2.2472548628113920e-01 2.0855309453153736e-01
10 -2.3739961682275993e+01 -2.4021039351345070e+00 -2.5419544715889462e+00
11 -4.5692627637436159e-02 5.4310758581633464e-02 -2.1901108463684524e-02
12 1.5826336404623913e+01 1.4709948043443138e+01 -1.0255550569951657e+01
13 -1.3818470838464466e-02 -1.1232611873072887e-02 3.7144773555590370e-03
14 -5.8490465389199123e-02 1.9301559724291283e-02 -1.2702918464188331e-02
15 1.2275528798406529e-02 2.7004032851716945e-03 -4.4613261269571644e-02
16 8.1200565933619018e+00 -1.2447066846418169e+01 1.2859636395191094e+01
17 -1.7638808312729590e-01 3.4818610512262499e-01 -2.7525242695298618e-01
18 5.6517864566760591e-02 2.5743689521073448e-01 -8.2783753163049645e-02
19 -7.7792613266639957e-02 -1.9170617577268992e-01 3.1577861474679558e-02
20 -8.8034975891165858e-03 5.8710275590654226e-02 2.0464803602355808e-02
21 8.6237157627901892e-03 -1.3793322582438144e-01 -1.0801683428494860e-01
22 -5.2927593667993142e-02 7.9773787719114295e-02 5.4085134651948211e-02
23 1.4941691289898021e-02 -3.8796926532710010e-02 8.3574667474682035e-02
24 -4.2502706797988267e-02 1.0996091704567368e-01 1.6694289564006998e-01
25 -3.4188441462138668e-02 -6.3799095585925017e-02 3.7273979200262057e-04
26 2.4230764689621518e-02 -1.0154509989638259e-01 -7.2645178020573520e-02
27 -1.0128872753518126e-01 1.4355720870604366e-01 -7.8397657663983225e-02
28 3.8620989756577413e-02 -8.3428605295058175e-02 2.2781457173507890e-02
29 1.2579503093166530e-01 -4.3650648854632823e-02 8.1730063255268340e-02
...

100
unittest/force-styles/tests/mol-pair-coul_long_soft.yaml Normal file
View File

@ -0,0 +1,100 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 10 16:47:40 202
epsilon: 3e-13
prerequisites: ! |
atom full
pair hybrid/overlay
pair coul/long/soft
pair lj/cut
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: hybrid/overlay coul/long/soft 4.0 6.0 8.0 lj/cut 8.0
pair_coeff: ! |
1 1 lj/cut 0.02 2.5
2 2 lj/cut 0.005 1.0
2 4 lj/cut 0.005 0.5
3 3 lj/cut 0.02 3.2
4 4 lj/cut 0.015 3.1
5 5 lj/cut 0.015 3.1
* * coul/long/soft 0.23
extract: ! |
lambda 2
scale 2
natoms: 29
init_vdwl: 8.07036960332133
init_coul: 0.250616636637181
init_stress: ! |2-
3.3318331341780379e+01 4.0258582287659699e+01 2.6723566043088852e+01 -3.2839183131153762e+00 -8.9320581791877558e+00 -1.7911132107077634e+01
init_forces: ! |2
1 -1.2664775714938474e-02 2.6532332250218386e-02 8.8675235967460402e-03
2 2.2881614624250101e-03 -3.4718325274176861e-03 -5.6923674871682400e-03
3 -1.0366459654154854e+01 1.0666349339503686e+01 6.9464292526455500e+00
4 -5.9689442718514789e-06 -2.7564986122111640e-05 -2.0090962250850290e-04
5 -7.8024804119438665e-04 6.4214274105036176e-04 -4.1327552517583506e-04
6 1.0314488630148473e+01 -1.0616776978871707e+01 -6.9580626725994152e+00
7 7.0613584193556572e-03 5.8490065623709271e-03 4.8384847696894906e-03
8 1.1781716921971410e-02 -2.4449721450384689e-02 -5.0095864748099283e-03
9 2.3382357298030276e-03 -4.9795743974983360e-03 4.7253558082075466e-03
10 -2.6590360258707150e+01 -2.4970276351674769e+00 -3.1129601743694533e+00
11 -7.3134792923597173e-04 1.9032215032672836e-03 -9.3256681902429458e-04
12 1.7392504041553195e+01 1.6614500294616306e+01 -1.1525610409038258e+01
13 -4.4725111516160211e-04 6.6683414109912768e-05 -3.9496633116822952e-04
14 -9.2661730373943922e-04 1.0140352410632476e-04 3.6534949992148079e-04
15 2.9024791889284857e-04 -6.6951656531770280e-04 -1.6089489608169978e-03
16 9.2550930968778164e+00 -1.4172764303211066e+01 1.4650722766335498e+01
17 -7.1372956122013505e-03 1.1866425429197226e-02 -1.0987945058536855e-02
18 -4.6110042616733940e-03 -3.6918674054879285e-03 3.9200722210762330e-03
19 -8.3531902264878861e-04 -3.4187691542251252e-03 1.1970472261388270e-03
20 4.8722089844996472e-05 -9.0967451046265909e-04 5.8029083649897167e-04
21 -1.1990806097734185e-03 2.6709175185908756e-03 -3.6321508238329304e-05
22 5.3880228206077779e-05 -9.1632610286722675e-04 4.5622118470204064e-04
23 3.2985381911583767e-04 -9.5991952060535976e-04 5.6180196557683779e-04
24 5.6668048368229014e-04 2.3650235314503863e-03 -8.5981331877763186e-04
25 -1.2694754165569323e-03 -1.2688103177448281e-03 -4.7551120820740658e-04
26 -7.2960242884551047e-05 -1.4230179247312527e-03 5.6686642501669303e-04
27 -1.4965727761262813e-03 2.5382973054268645e-03 -1.1621717469704692e-03
28 5.3244608348053033e-04 -1.5238550051417405e-03 6.4940813491634836e-04
29 1.6207581161454922e-03 -1.1057207815271884e-03 5.2719941898918515e-04
run_vdwl: 7.26365406475285
run_coul: 0.248568703723301
run_stress: ! |2-
3.0455458551527069e+01 3.6060658785946110e+01 2.3963060954014825e+01 -3.0917610764641701e+00 -8.3692413122878833e+00 -1.5762259681730853e+01
run_forces: ! |2
1 -1.2241448393434258e-02 2.5678835346021285e-02 8.6551025659508465e-03
2 2.2141682262831661e-03 -3.4548192779372483e-03 -5.6358894590200119e-03
3 -9.5274258203311106e+00 9.7780244611750256e+00 6.3165209597242820e+00
4 -3.2811588830172249e-06 -2.6819228515587412e-05 -2.1518475973500507e-04
5 -7.7415759108086647e-04 6.4407102146438666e-04 -4.0525139680045488e-04
6 9.4737117718410655e+00 -9.7260810517073768e+00 -6.3285042083939871e+00
7 7.0425307253221521e-03 5.7709245539115696e-03 4.7653372189467146e-03
8 1.1398612415401431e-02 -2.3627301955902472e-02 -4.8618995958358531e-03
9 2.3359916535966785e-03 -5.0329472804706947e-03 4.7522391301401462e-03
10 -2.3734753080885344e+01 -2.4097202312244441e+00 -2.5316780905568450e+00
11 -7.2829817664630018e-04 1.9125242121991804e-03 -9.2494743303999445e-04
12 1.5659329657060242e+01 1.4751610959352956e+01 -1.0328793684751705e+01
13 -4.4580690123627005e-04 4.5558037008791715e-05 -3.8438956158700824e-04
14 -9.5984490482516126e-04 7.9693734429197576e-05 3.5395752765417639e-04
15 3.1625630081963450e-04 -6.6553770631136617e-04 -1.5826845213627427e-03
16 8.1343632186169703e+00 -1.2399514212841058e+01 1.2873016002623592e+01
17 -7.1074247952365261e-03 1.1926215502945592e-02 -1.1009929932674739e-02
18 -4.5970055016503111e-03 -3.6143197105911154e-03 3.9584488744033308e-03
19 -8.3200916550028306e-04 -3.4741972394973001e-03 1.2266616877061479e-03
20 7.4081426229622829e-05 -8.7350906552230933e-04 4.9764218126009034e-04
21 -1.1906009089604943e-03 2.5756563144885654e-03 -4.2302404729008136e-07
22 8.1412767645127314e-05 -8.7201669043244362e-04 4.3407541600694560e-04
23 3.0266704925954112e-04 -9.3347119735523009e-04 5.3885441015159310e-04
24 5.4003503505448407e-04 2.3414457884219351e-03 -8.7864315011120843e-04
25 -1.1998517807961144e-03 -1.2195798451887995e-03 -3.9268574712746714e-04
26 -9.4397579697665411e-05 -1.4188935351813869e-03 5.4472747495768327e-04
27 -1.5112178836960491e-03 2.5509163238533351e-03 -1.1115968431743000e-03
28 5.6209546531181933e-04 -1.5103589786084138e-03 6.2212850427396894e-04
29 1.5917473748970931e-03 -1.1219938783333908e-03 4.9337178773007230e-04
...

97
unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml Normal file
View File

@ -0,0 +1,97 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:20 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair tip4p/long/soft
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style pppm/tip4p 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: tip4p/long/soft 5 2 5 1 0.15 10.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 0
init_coul: 220.904555359383
init_stress: ! |-
-3.1383522071804158e+01 -4.1960152113677644e+01 -3.8477634382983439e+01 1.2128496669147679e-01 -1.1198183080297536e+01 6.5268065842458656e+00
init_forces: ! |2
1 2.6118798121573339e+00 -5.1644240368157168e-01 1.8001437196967410e-01
2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00
3 1.3516729385656326e-02 -8.3981675119811638e-02 1.3800938031093543e-02
4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01
5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02
6 1.4667908736646822e+00 -3.8991837337279565e+00 -2.5411858592494596e+00
7 -6.7512752271559159e-02 8.9321193431929236e-01 3.8067644595952399e+00
8 -1.4944738413316052e+00 4.5568557152238283e+00 2.3556173395822269e+00
9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00
10 -2.6110782215753048e-01 3.6476179750311333e-01 -2.2728997157574121e-01
11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01
12 2.8818522397941928e+00 -5.4162419106234894e-01 1.4389000151728266e+00
13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01
14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01
15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00
16 -9.0625899241785468e-01 -4.0978261630457780e-01 2.0869169313568565e+00
17 -2.2809774497744830e+00 6.2063926325737908e+00 -6.6646229271776178e+00
18 3.7211451024737952e-01 4.7949556440316261e+00 -7.9026298092983307e+00
19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00
20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00
21 1.5279890933802478e+00 3.2050983299936133e+00 -6.7676269505726276e+00
22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00
23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00
24 -1.0816004906486070e+00 6.8108467987003323e+00 -3.6672013590293373e+00
25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00
26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01
27 -1.5366446134631597e+00 7.3612903591829397e+00 -2.7208483294328234e+00
28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00
29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00
run_vdwl: 0
run_coul: 220.048510859325
run_stress: ! |-
-3.2535424832930019e+01 -4.2286524075903131e+01 -3.8162313208279478e+01 -4.1743354710271896e-01 -1.2139232458029813e+01 5.8729467776122277e+00
run_forces: ! |2
1 2.6131680688578154e+00 -4.8342036562208102e-01 1.7840269686868443e-01
2 -2.6939190738423663e-01 -2.8744087695580736e+00 -1.1967949910131610e+00
3 1.2241135645135771e-02 -8.6362308224595855e-02 1.1995426233952385e-02
4 -7.0078081577080231e-02 1.4086570549491383e-02 -2.4078706748322398e-01
5 -5.3142632409359181e-01 6.5625319261530102e-01 -7.2314716767237025e-02
6 1.4298787244106805e+00 -3.8679855040858215e+00 -2.4359356032175739e+00
7 -2.8086280811704004e-02 8.7464586204498906e-01 3.6888214179346623e+00
8 -1.4124231673653769e+00 4.5103522011087218e+00 2.3342920102440403e+00
9 1.5527910417285362e+00 -5.9309328825446554e+00 1.4750790176848587e+00
10 -2.6235523448699766e-01 3.5757233063187277e-01 -2.3417827221851351e-01
11 -9.3594524483215680e-01 1.0583932974703241e+00 -5.4054985783631648e-01
12 2.8734736478986935e+00 -5.2369178235061564e-01 1.4455704041055824e+00
13 -8.4886264911342699e-02 2.7649029763421085e-02 -1.8007451630217339e-01
14 -1.0584924718013251e+00 3.7660596014862868e-01 -9.7984064821398389e-02
15 3.6566431724606685e-01 -2.1408413234424195e-01 -1.0347874829171970e+00
16 -9.0367323048165127e-01 -4.2277164147395230e-01 2.1071808187769565e+00
17 -2.3201090242227158e+00 6.3375931983791283e+00 -6.7748042498550483e+00
18 -1.0367666932119959e-01 4.2968689902744623e+00 -7.6416292443809883e+00
19 2.4130269465315481e+00 -3.6969316688457571e-01 5.7255888895370948e+00
20 -2.8499218759756748e+00 -3.8615438627050023e+00 3.6703556042733458e+00
21 1.6073193457487478e+00 3.0641132400813054e+00 -6.7626431241090277e+00
22 4.7465924706127307e+00 1.2150404360141627e+00 5.8893302084534209e+00
23 -6.6490042695559275e+00 -3.9871914593958206e+00 1.2434831896174121e+00
24 -1.2659428719544588e+00 6.9952347078745021e+00 -3.8287643151949902e+00
25 5.4119777555846147e+00 -3.6930902052235925e-01 4.3221517005393322e+00
26 -4.6115306062268111e+00 -6.7996016068395502e+00 -1.0144993079163778e+00
27 -1.6939299606678804e+00 7.5603905691193454e+00 -2.6741555445541247e+00
28 6.6722824605425552e+00 -2.2264192462822541e+00 4.2717918034742217e+00
29 -4.6475424291369931e+00 -5.3273838372420599e+00 -1.6341408291562105e+00
...