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Merge pull request #3279 from schererc/develop

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Addition of two new MANYBODY pair styles (sw/angle/table and threebody/table)
This commit is contained in:
Axel Kohlmeyer
2022-06-02 14:24:44 -04:00
committed by GitHub
parent 30ae7fe66b 7a02043f18
commit 90add188cb
38 changed files with 20478 additions and 1 deletions
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1875
unittest/force-styles/tests/1-1-1.table Normal file
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unittest/force-styles/tests/1-1-2.table Normal file
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unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml Normal file
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---
lammps_version: 4 May 2022
tags: generated
date_generated: Wed Jun 1 15:17:22 2022
epsilon: 1e-12
skip_tests: single
prerequisites: ! |
pair sw/angle/table
pair table
pre_commands: ! |
variable units index real
variable newton_pair delete
variable newton_pair index on
shell cp ${input_dir}/table_CG_CG_CG.txt .
post_commands: ! ""
input_file: in.metal
pair_style: hybrid/overlay table linear 1200 sw/angle/table
pair_coeff: ! |
* * table ${input_dir}/table_CG_CG.txt VOTCA
* * sw/angle/table ${input_dir}/spce.sw type type
extract: ! ""
natoms: 32
init_vdwl: 2428.9633428241673
init_coul: 0
init_stress: ! |2-
2.1799808252981104e+04 2.2098847758334741e+04 1.5227317495796946e+04 5.5915487284825185e+03 4.2330141376182507e+02 -2.1635648030093221e+03
init_forces: ! |2
1 -3.5272456427265922e+02 4.7896703188444229e+02 7.6160632749768567e+01
2 -2.2734507500176406e+01 -1.5821645847684510e+02 1.1028261572305695e+02
3 -3.6932223674029137e+02 1.7315628979419187e+03 -5.2288079251214720e+02
4 3.1116044194470057e+01 -3.1009878149268530e+01 -6.8414290700926671e+01
5 1.2157567668233901e+03 1.3361425827696451e+03 -2.4428700622833938e+02
6 2.1498603159595226e+02 1.2379258234822432e+01 -1.8192892150594932e+02
7 -5.8065242995364076e+02 6.3615913954340272e+02 -5.8940661342540871e+01
8 -2.9330102622037936e+02 -1.4478456371145094e+02 3.4992669050834974e+02
9 5.4581529315399578e+01 -1.0085658890730177e+02 -4.3539166606697755e+01
10 -7.5328757518773557e+02 -1.9208550331031577e+03 -5.9929086772884966e+02
11 -6.2073979508185595e+01 -9.3172505877146349e+01 8.8201736909256510e+01
12 5.2022495622775352e+02 -6.4668600468680108e+02 -1.8086255931588799e+01
13 -1.4637585277113917e+02 -2.4193749312797078e+01 -1.3497675472534843e+02
14 2.2785633726795228e+02 -1.4050021950202930e+02 4.2957377860079254e+02
15 -4.1589593903912913e+01 5.6849936807240290e+01 -5.3315771137404397e+01
16 5.0207265346701280e+02 -4.3553084670415353e+02 2.2270110539464073e+02
17 2.7243217976852867e+02 6.7842110608020960e+02 -1.8488293016613730e+02
18 -1.6339467540544510e+03 -8.6208840396403559e+02 -5.2809809085219297e+02
19 -1.8146991394127588e+03 -1.4248970633821093e+03 1.6246778777497133e+02
20 5.0143947854312678e+01 3.0349353798587607e+01 -7.6753179337391444e+01
21 1.1359392702527382e+03 6.7780617382057903e+02 -2.1777379118829096e+01
22 2.6318213617558456e+01 -1.1442799194941128e+02 -4.0723882345600529e+01
23 1.0173532367943421e+03 1.4870722398544501e+03 -3.3061556638580618e+02
24 1.8951324945224176e+03 1.3655558041004167e+03 6.3746947970957035e+02
25 2.1139286860441129e+02 -1.4343085616543428e+02 -2.4472193090284622e+02
26 -6.6054117554868481e+02 -1.7214679588856484e+03 1.1872792057456782e+03
27 3.8554823693482177e+02 -2.4263768110018356e+02 -1.4505783275426307e+01
28 -1.6156920382667545e+02 3.2681073686927527e+02 4.0195534333261003e+02
29 1.0269877810330740e+03 1.0972018261937728e+03 -4.9239365569732279e+01
30 -7.7183246664884393e+01 -1.1163723935859770e+02 -5.6015149765282524e+02
31 2.7330076741933460e+01 -6.2134053241130312e+02 3.7926314422192496e+02
32 -1.8451713394504984e+03 -9.7754451225108528e+02 -6.8151426644039077e+01
run_vdwl: 2428.764401023566
run_coul: 0
run_stress: ! |2-
2.1807179009069081e+04 2.2096249577665836e+04 1.5217251424717178e+04 5.5876293741471409e+03 4.2481794037948595e+02 -2.1641073132805273e+03
run_forces: ! |2
1 -3.5657232205619187e+02 4.8051759317525114e+02 7.4589821279043520e+01
2 -2.2890330563537752e+01 -1.5847929947391452e+02 1.1057024581491029e+02
3 -3.7048240284136381e+02 1.7274339155425446e+03 -5.2721183867080663e+02
4 3.1213113517876284e+01 -3.0972108629752253e+01 -6.8362160774369471e+01
5 1.2131778379678060e+03 1.3324719919494626e+03 -2.4196312117000102e+02
6 2.1588387878389867e+02 1.2017400433555963e+01 -1.8323099068613300e+02
7 -5.8298397256607473e+02 6.3858638821865122e+02 -5.9272595884065503e+01
8 -2.9450691866540427e+02 -1.4488601302098704e+02 3.5084177622838757e+02
9 5.5071730152343321e+01 -1.0126346692429934e+02 -4.3948685147789718e+01
10 -7.4709028759946739e+02 -1.9173399004644243e+03 -5.9495231666550546e+02
11 -6.1959233740417524e+01 -9.3373357444258517e+01 8.7926257027673998e+01
12 5.2278142223716191e+02 -6.4849088771234563e+02 -1.8113808074276363e+01
13 -1.4714650249643290e+02 -2.5131629765603009e+01 -1.3479374072464537e+02
14 2.2857040301009684e+02 -1.3768541975979431e+02 4.2806018886113947e+02
15 -4.1477060277693703e+01 5.7115876564426109e+01 -5.3039366059682528e+01
16 4.9944201304657383e+02 -4.3383072035483559e+02 2.2091297501303973e+02
17 2.7228851840542382e+02 6.7799738753924669e+02 -1.8446508468678948e+02
18 -1.6336221792482595e+03 -8.5972791234834551e+02 -5.2898505983077177e+02
19 -1.8135957890859013e+03 -1.4238141052528933e+03 1.6225337159545035e+02
20 5.0092828583367634e+01 3.0471251647078265e+01 -7.6722240263741099e+01
21 1.1355438484696886e+03 6.7519841904221255e+02 -2.0182855479720033e+01
22 2.6571960650017800e+01 -1.1420696745726380e+02 -4.0529746043707348e+01
23 1.0263737261398123e+03 1.4932072283307180e+03 -3.2636823427367165e+02
24 1.8952730712010357e+03 1.3642712022544688e+03 6.3847090965522716e+02
25 2.1193565520738500e+02 -1.4318069871618528e+02 -2.4487119695300959e+02
26 -6.5812362830257700e+02 -1.7188102078185152e+03 1.1859492616184705e+03
27 3.8565010020982788e+02 -2.4238978364677456e+02 -1.4837594446360082e+01
28 -1.6123154438363622e+02 3.2723676308792528e+02 4.0126611479067810e+02
29 1.0251768164068674e+03 1.0954706244344939e+03 -4.9292343676448787e+01
30 -7.7077129341229522e+01 -1.1123357160671468e+02 -5.6043482841374544e+02
31 2.5726118886179297e+01 -6.2166714125994793e+02 3.8003828834174129e+02
32 -1.8520137417071724e+03 -9.8551285056318022e+02 -6.9301402300522653e+01
...

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unittest/force-styles/tests/atomic-pair-threebody_table.yaml Normal file
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---
lammps_version: 4 May 2022
tags: generated
date_generated: Wed Jun 1 15:28:13 2022
epsilon: 1e-05
skip_tests: single
prerequisites: ! |
pair threebody/table
pair table
pre_commands: ! |
variable units index real
variable newton_pair delete
variable newton_pair index on
shell cp ${input_dir}/1-1-1.table .
shell cp ${input_dir}/1-1-2.table .
post_commands: ! ""
input_file: in.metal
pair_style: hybrid/overlay table linear 1200 threebody/table
pair_coeff: ! |
* * table ${input_dir}/table_CG_CG.txt VOTCA
* * threebody/table ${input_dir}/spce2.3b type1 type2
extract: ! ""
natoms: 32
init_vdwl: 1491.9850663210582
init_coul: 0
init_stress: ! |2-
2.1388163370760823e+04 2.1664558645983379e+04 1.4729243404366314e+04 5.6495516964437775e+03 5.1637900223635859e+02 -2.2491014848350428e+03
init_forces: ! |2
1 -3.4809429741393029e+02 4.6567597414239913e+02 9.4441973687110405e+01
2 -1.8412192720214428e+01 -1.6122507911305391e+02 1.1798397229543718e+02
3 -3.6959552927057359e+02 1.7366664628134174e+03 -5.2433878744101696e+02
4 1.9704833162904933e+01 -2.8473480842310366e+01 -7.6632873700899410e+01
5 1.2286660791793993e+03 1.3189646599149826e+03 -2.5750328829062335e+02
6 2.3230773636573508e+02 1.3236909769358112e+01 -1.6536673989911372e+02
7 -5.9250555047871524e+02 6.4419772822168966e+02 -7.3421471775369668e+01
8 -2.7993451614515635e+02 -1.3398848087050882e+02 3.4786818228776917e+02
9 6.0102535250319256e+01 -8.2958743522890487e+01 -4.2554780357129808e+01
10 -7.7091710125156442e+02 -1.9316366702146124e+03 -5.7574889508217711e+02
11 -6.6141742740805213e+01 -8.9045678804585251e+01 9.2760444861105910e+01
12 5.3526455218407943e+02 -6.5780369404995440e+02 -9.4845914108869884e+00
13 -1.6564083090865202e+02 -2.1519923677640854e+01 -1.3123092115579615e+02
14 2.3337854905367016e+02 -1.1893053800382607e+02 4.3706653618942192e+02
15 -4.7292738629250245e+01 6.1031002391688908e+01 -4.2739580007555375e+01
16 5.0083107755149183e+02 -4.2750321084667428e+02 2.3013161197871258e+02
17 2.9344728675986164e+02 6.8063155134388398e+02 -1.9478515772339574e+02
18 -1.6545067282255825e+03 -8.7660521680902912e+02 -5.2486018536431391e+02
19 -1.7992841953748712e+03 -1.4223424241054529e+03 1.3975194023223264e+02
20 5.3624371129881432e+01 4.2727424976681945e+01 -7.2478104483156997e+01
21 1.0897088707455639e+03 7.2603975137317627e+02 -5.1120443430894568e+01
22 2.9564358575254730e+01 -1.1955500923091164e+02 -5.6658561557696522e+01
23 1.0024095663866029e+03 1.4815830194767184e+03 -3.4241061954729582e+02
24 1.8958818608698684e+03 1.3513089573990835e+03 6.4474764645157461e+02
25 2.1916799984257568e+02 -1.3480959959762640e+02 -2.5143909195778633e+02
26 -6.7819370861387029e+02 -1.7332731917983826e+03 1.1759045104066886e+03
27 3.9534539412579926e+02 -2.5831579543312483e+02 -3.0068663848303565e+01
28 -1.7049475634836011e+02 3.0557653380225258e+02 3.9667516538156866e+02
29 1.0124807267829628e+03 1.0704993768753102e+03 -6.6827000765975839e+01
30 -6.0958426550901464e+01 -1.2048001317378247e+02 -5.4659311407722760e+02
31 2.7988221050038256e+01 -6.0346016941066136e+02 3.8578368661473195e+02
32 -1.8079021293566357e+03 -9.7620852873268325e+02 -2.6848072654532874e+01
run_vdwl: 1491.7709826398068
run_coul: 0
run_stress: ! |2-
2.1425064502585417e+04 2.1669158423280089e+04 1.4747818832883342e+04 5.6707077802984231e+03 5.4904652273389740e+02 -2.2288016407219948e+03
run_forces: ! |2
1 -3.5191405522221208e+02 4.6719496439671821e+02 9.5160203317446630e+01
2 -1.8514912253517174e+01 -1.6167539395717191e+02 1.1813103212569202e+02
3 -3.7131956856014324e+02 1.7323797805692438e+03 -5.3074350641727199e+02
4 1.9443697338922082e+01 -2.8705869694043574e+01 -7.6619749545143492e+01
5 1.2260941309164493e+03 1.3152677694284498e+03 -2.5516802038260235e+02
6 2.3322089165638701e+02 1.2862869405899247e+01 -1.6667928243690179e+02
7 -5.9486664911064634e+02 6.4667229208938795e+02 -7.3770515588557785e+01
8 -2.8115980510834169e+02 -1.3411610929266357e+02 3.4879265918581427e+02
9 6.0619815294130184e+01 -8.3407515617420799e+01 -4.2999027435430953e+01
10 -7.6429388783007221e+02 -1.9278828213213337e+03 -5.7135063514687909e+02
11 -6.6016349831195143e+01 -8.9273528569753211e+01 9.2448231530143218e+01
12 5.3785966085411701e+02 -6.5959880855240010e+02 -9.4946135547062909e+00
13 -1.6641765862714641e+02 -2.2476690068776783e+01 -1.3101354808256795e+02
14 2.3412385380018750e+02 -1.1604834858772836e+02 4.3551831586668749e+02
15 -4.7170704261276846e+01 6.1314362285436715e+01 -4.2456307464845409e+01
16 4.9810572379063296e+02 -4.2579585263982955e+02 2.2832018077001956e+02
17 2.8312588438935751e+02 6.6818248758640414e+02 -2.0387201756671962e+02
18 -1.6531905535811466e+03 -8.7325660040293678e+02 -5.2578287557408930e+02
19 -1.7717540076086393e+03 -1.4078190114507104e+03 1.5867151421748673e+02
20 5.3592891283041261e+01 4.2790401518478163e+01 -7.2482601253922383e+01
21 1.0838596264146349e+03 7.2319003723887010e+02 -4.8376931553139812e+01
22 2.9966891580030588e+01 -1.1952124544144279e+02 -5.6490752521580006e+01
23 1.0114992761256929e+03 1.4877360943225701e+03 -3.3815548489754946e+02
24 1.8960185852616901e+03 1.3500190426973886e+03 6.4578239684187895e+02
25 2.1972099306244061e+02 -1.3453156341222555e+02 -2.5160650947118697e+02
26 -6.7764066859903267e+02 -1.7320367725724675e+03 1.1718183638063283e+03
27 3.9544661983654925e+02 -2.5857342971810368e+02 -3.0379689818002142e+01
28 -1.7960213685989305e+02 3.0633168671228430e+02 3.8807838388686309e+02
29 1.0106463589881000e+03 1.0687745018889480e+03 -6.6861303703586529e+01
30 -6.0852844150139362e+01 -1.2007219497990148e+02 -5.4687005523315872e+02
31 2.6341847548417515e+01 -6.0380405513895437e+02 3.8656694437683996e+02
32 -1.8149728033842284e+03 -9.8411584459831852e+02 -2.8109959690485834e+01
...

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type
type
type
1 #epsilon in kcal/mol
1 #sigma in dimensionless
3.7 # a in Ang
1.0 #lambda dimensionless
0.8 #gamma in Ang
0.0 #costheta0 dimensionless
0 #two body part A=0
0 #two body part B=0
0 #two body part p=0
0 #two body part q=0
0.0 # use the standard Stillinger-Weber cutoff
table_CG_CG_CG.txt
VOTCA
linear
1001

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type1
type1
type1
3.7 # cut in Ang
1-1-1.table
ENTRY1
linear
12
type1
type1
type2
3.7 # cut in Ang
1-1-2.table
ENTRY1
linear
12
type1
type2
type1
3.7 # cut in Ang
1-1-2.table
ENTRY1
linear
12
type1
type2
type2
3.7 # cut in Ang
1-1-1.table
ENTRY1
linear
12
type2
type1
type1
3.7 # cut in Ang
1-1-1.table
ENTRY1
linear
12
type2
type1
type2
3.7 # cut in Ang
1-1-2.table
ENTRY1
linear
12
type2
type2
type1
3.7 # cut in Ang
1-1-2.table
ENTRY1
linear
12
type2
type2
type2
3.7 # cut in Ang
1-1-1.table
ENTRY1
linear
12

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unittest/force-styles/tests/table_CG_CG_CG.txt Normal file
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