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add some more tests for pair styles

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This commit is contained in:
Axel Kohlmeyer
2020-07-04 17:24:28 -04:00
parent ffe8e1c0e9
commit df40ffddf3
15 changed files with 525 additions and 0 deletions
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1
unittest/force-styles/tests/mol-pair-coul_long.yaml
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@ -5,6 +5,7 @@ epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

91
unittest/force-styles/tests/mol-pair-coul_msm.yaml Normal file
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@ -0,0 +1,91 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:44:56 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair coul/msm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
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: 114.131380823567
init_stress: ! |-
-2.4267793355147003e+01 -4.5756717314405336e+01 -4.2967565251969454e+01 5.5703434526209152e+00 -6.0923265664647381e+00 1.1018048876055445e+01
init_forces: ! |2
8 -1.7266850086280570e+00 3.9708657316610525e+00 2.8915130874080965e+00
10 -2.7392540951455735e-01 4.4765423109594454e-01 -2.8146989002454059e-01
11 -9.5966465649506960e-01 1.1528003017434036e+00 -6.4309481410254510e-01
12 3.1819855904906871e+00 -8.6335323805036313e-01 1.5901475464385895e+00
13 -1.7042162098107971e-01 8.8783737515099811e-02 -1.9529591004959296e-01
14 -1.1856852995262988e+00 4.7789667006078451e-01 -1.1934090488469334e-01
21 2.0306479775722637e+00 5.1315180490906060e+00 -9.8207015722677120e+00
22 1.7292844789263975e+00 -8.2619000304741674e-01 6.4426326295415564e+00
23 -4.2559875194969408e+00 -3.7674932837504502e+00 3.9486661254474495e+00
2 -5.6424652447161196e-02 -3.1396305609590600e+00 -1.5595006425909899e+00
3 -1.2700244325544559e-02 -9.2560418603622879e-02 4.0737785689419818e-02
4 3.4781287717113779e-02 4.0994838448027114e-02 -3.4239928231455347e-01
6 1.9757075551378509e+00 -3.4960938952984835e+00 -3.4201638224875590e+00
7 -3.7518495546373970e-01 5.3993428557565670e-01 4.3601447050423028e+00
19 1.8459667650141325e+00 -1.3980307324241303e+00 6.2336430840961974e+00
15 2.5833470383476725e-01 -1.1906749600476060e-01 -1.0660304047406801e+00
18 8.0719125936685143e-01 6.1331715827504327e+00 -9.0265277397151191e+00
20 -3.1288246419556232e+00 -4.5655212779672061e+00 4.7507318794992930e+00
9 1.8258603130370965e+00 -5.5141845965111562e+00 1.3724848617094874e+00
27 -2.5417584601443872e+00 1.1648838626392756e+01 -4.5036469921263809e+00
28 4.6868038343367324e+00 -5.1092484627949588e+00 3.9981377814736256e+00
29 -1.6656557300256520e+00 -6.6361744834632246e+00 5.1318676181502421e-01
16 -8.5770053759373377e-01 -2.3622046277448552e-01 2.2531355238160549e+00
17 -2.4521443131306122e+00 5.8973233724387546e+00 -7.3263772881025035e+00
1 2.3169327669671684e+00 -3.2800493988399265e-01 6.5603473378102495e-01
5 -4.2395908028373730e-01 7.3603815207909984e-01 -1.2739661225669346e-01
25 3.2240507816108956e+00 -3.5600868521135762e+00 3.6846059064877492e+00
24 -1.7163479019410495e+00 1.0716416869709157e+01 -5.5167629682913111e+00
26 -2.1144772820587079e+00 -7.3303757449138764e+00 1.2129064317090015e+00
run_vdwl: 0
run_coul: 113.058275915621
run_stress: ! |-
-2.5695959459059903e+01 -4.5981163670332165e+01 -4.2433702831593934e+01 4.9052469418880120e+00 -7.1301489107310783e+00 1.0197236878083897e+01
run_forces: ! |2
8 -1.6241606017118224e+00 3.9340616378562987e+00 2.8844869968769271e+00
10 -2.7761090830631663e-01 4.4114683648260772e-01 -2.9059114451132745e-01
11 -9.6058004793649865e-01 1.1580598818661270e+00 -6.2754031455922199e-01
12 3.1741794393274620e+00 -8.4292213427956075e-01 1.6107420372089416e+00
13 -1.8014385045482115e-01 7.9043417736362892e-02 -1.9737482140352569e-01
14 -1.1875092158587197e+00 4.8600215697145560e-01 -1.1399760925591533e-01
21 2.1685842919313907e+00 4.8958241736387942e+00 -9.8875398979382254e+00
22 2.0543359042284735e+00 -5.7288028523336854e-01 6.5771296555274299e+00
23 -4.7062449920642138e+00 -3.8094491510487254e+00 3.8689547447821786e+00
2 -1.3947440143357007e-01 -3.1637607682942153e+00 -1.5506784217020082e+00
3 -1.3501459837129351e-02 -9.4693313819328565e-02 3.9215383972458911e-02
4 4.4390325890852268e-02 3.7461282908092169e-02 -3.4679112610166390e-01
6 1.9229818086142780e+00 -3.4765252263748523e+00 -3.3275985636150849e+00
7 -3.2865466163966656e-01 5.2742963614088179e-01 4.2528726901673508e+00
19 2.2635603443602026e+00 -1.0437750912632295e+00 6.3986651700010313e+00
15 2.7386113298990328e-01 -1.4253750156078876e-01 -1.0907260268397767e+00
18 3.7629548772825072e-01 5.6654721426313861e+00 -8.7189930954035635e+00
20 -3.1041979248087230e+00 -4.4566393135574707e+00 4.2630597429452211e+00
9 1.7990485359061625e+00 -5.5959888305461476e+00 1.4618557782995310e+00
27 -2.7656634085957443e+00 1.1908437182381663e+01 -4.3968858750106383e+00
28 5.0074553141505680e+00 -5.2000177034736668e+00 4.0672947171032261e+00
29 -1.7828903002033130e+00 -6.8026684885446400e+00 3.3258711529258089e-01
16 -8.7550733779057743e-01 -2.3897365239612584e-01 2.2704718792724470e+00
17 -2.4705765694223767e+00 6.0345388735728447e+00 -7.4206361562591194e+00
1 2.3257707680581112e+00 -3.0941336340598180e-01 6.5879977035669657e-01
5 -4.1240510929778024e-01 7.3494995912218164e-01 -1.3401800128741961e-01
25 3.7178613793477506e+00 -3.4866927689582266e+00 4.1071469225364883e+00
24 -1.9486310953135175e+00 1.1028753184737154e+01 -5.7541888913447776e+00
26 -2.3505728478586123e+00 -7.6942427732895267e+00 1.0642773408897548e+00
...

1
unittest/force-styles/tests/mol-pair-coul_table.yaml
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@ -5,6 +5,7 @@ epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

1
unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml
View File

@ -5,6 +5,7 @@ epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/charmm/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

1
unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml
View File

@ -5,6 +5,7 @@ epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/charmm/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

1
unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml
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@ -5,6 +5,7 @@ epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/charmmfsw/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

1
unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml
View File

@ -5,6 +5,7 @@ epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/charmmfsw/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

1
unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml
View File

@ -5,6 +5,7 @@ epsilon: 5.0e-12
prerequisites: ! |
atom full
pair lj/class2/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

1
unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml
View File

@ -5,6 +5,7 @@ epsilon: 5.0e-12
prerequisites: ! |
atom full
pair lj/class2/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

1
unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml
View File

@ -5,6 +5,7 @@ epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/cut/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

1
unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml
View File

@ -5,6 +5,7 @@ epsilon: 5.0e-13
prerequisites: ! |
atom full
pair lj/cut/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic

103
unittest/force-styles/tests/mol-pair-nm_cut.yaml Normal file
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@ -0,0 +1,103 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 17:09:02 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair nm/cut
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: nm/cut 8.0
pair_coeff: ! |
1 1 0.02 2.5 12.0 6.0
1 2 0.01 1.75 9.0 6.0
1 3 0.02 2.85 12.0 6.0 8.0
1 4 0.0173205 2.8 12.0 6.0
1 5 0.0173205 2.8 9.0 6.0 7.0
2 2 0.005 1 10.0 8.0
2 3 0.01 2.1 12.0 6.0
2 4 0.005 0.5 12.0 6.0
2 5 0.00866025 2.05 12.0 6.0
3 3 0.02 3.2 12.0 6.0
3 4 0.0173205 3.15 12.0 6.0
3 5 0.0173205 3.15 12.0 6.0
4 4 0.015 3.1 12.0 6.0
4 5 0.015 3.1 12.0 6.0
5 5 0.015 3.1 12.0 6.0
extract: ! |
e0 2
r0 2
nn 2
mm 2
natoms: 29
init_vdwl: 184.287044185624
init_coul: 0
init_stress: ! |2-
5.3813236495134174e+02 5.4343071830390340e+02 1.1547088216894811e+03 -1.8847200529399379e+02 4.5015073775137813e+00 1.6576854507236479e+02
init_forces: ! |2
21 -1.7776820480307318e+01 -2.0259997401419206e+01 5.6076788250271150e+01
22 -2.6828711006106499e+01 -6.5014561576040490e+00 -4.2091369108075426e+01
23 4.4599549478199776e+01 2.6768376287723640e+01 -1.3978846389509037e+01
19 8.9599139353570940e-05 -2.5713524656850349e-04 9.8463703021094552e-04
18 -1.3981115573065715e-02 -2.3574038208045569e-02 1.9799492491330419e-02
20 -4.7251838533789967e-04 -5.1841430219707826e-04 2.2530768931685387e-04
28 -4.4799490702516259e+01 1.9253130813645878e+01 -3.0311947397740930e+01
4 -5.8171029768045524e-01 1.5275097611614410e-01 -4.1557262125782940e-01
10 1.3187353642110816e+02 -1.5290514882771478e+02 -4.7331526023227468e+01
11 -1.6627726879601451e-01 -4.2097176264150921e-01 -6.9069551898153847e-01
12 4.9202042997632418e+00 3.5984939887295972e+00 -2.8993177096232090e+00
14 -2.5786650461567612e-01 4.9646848155811080e-02 -6.4057822358865912e-01
3 -3.5293778646167176e+01 -9.6505809068742295e+01 -3.5089559562220217e+01
6 -2.0719068146254853e+02 2.4015904798135244e+02 2.8700449765521290e+02
7 1.4616588596411283e+01 -8.3792797521444157e+01 -4.2793727645451901e+02
15 -2.5487027107047550e-02 6.2889888030181318e-01 2.2754512517874129e-01
8 3.6141369683501118e+01 -2.7244286321213682e+01 9.9533553100239558e+01
9 1.9676415400506308e+01 2.1193436963044455e+01 8.7070015489461156e+01
16 1.1533102546700174e+02 -8.2309154480767816e+01 -2.9636588095849100e+02
17 -1.1295844011689194e+02 7.8655771094507827e+01 3.0029390460918864e+02
5 -1.9610341273963988e-01 -3.4510510985780279e-01 8.7565773587182028e-01
13 6.0384217047235356e-01 -2.4285652960220039e-01 -9.1071460330150976e-03
2 3.9311209415453156e+01 3.2344999467423904e+01 -4.6269091861167823e+01
1 -5.7803836599681517e+00 6.7003281032847667e+01 8.2632532722127237e+01
27 1.2882964877239125e+01 -5.6361972106685570e+01 2.2561805670401998e+01
29 3.1921004443145875e+01 3.7112558101945595e+01 7.7475966898074331e+00
24 9.0671273282259968e+00 -5.2589429509498167e+01 2.7833672219843749e+01
25 -3.6859257404003486e+01 5.9328347038337812e+00 -3.0988339748843647e+01
26 2.7784534443239018e+01 4.6650107245319447e+01 3.1405300184637817e+00
run_vdwl: 87.3805301522505
run_coul: 0
run_stress: ! |2-
3.2220848997846764e+02 3.3970982498430038e+02 4.0549081602547108e+02 -1.0911586410655545e+02 3.1721734197563578e+01 5.9904472580667928e+01
run_forces: ! |2
21 -1.0244890466878260e+01 -1.1161890912597492e+01 3.3400934862718010e+01
22 -1.6307421863240453e+01 -4.1510601766304225e+00 -2.5182091146175654e+01
23 2.6546070943422158e+01 1.5320133943014929e+01 -8.2119515624220654e+00
19 4.7350467313252411e-05 -2.8574399923812961e-04 9.8256484718186959e-04
18 -1.3922196387781534e-02 -2.3448898920973363e-02 1.9494185574706925e-02
20 -4.1672805476179774e-04 -4.6737847668254311e-04 2.2341858407757333e-04
28 -2.5247952800915591e+01 1.1008685262680311e+01 -1.6830364275817590e+01
4 -5.8011549844082200e-01 1.6648262512610876e-01 -4.2336366435149325e-01
10 7.8914522223584413e+01 -9.3708686539009378e+01 -3.3793019770182894e+01
11 -2.1334920775551727e-01 -4.3406272072677082e-01 -7.5374799100455325e-01
12 4.7144371811227055e+00 3.7306767541893193e+00 -2.9238551688511478e+00
14 -2.3290607454827431e-01 3.5689720853724412e-02 -5.7463955199372629e-01
3 -2.7728726663214978e+01 -5.7270691389297163e+01 -2.0394195609633350e+01
6 -1.0279767377150741e+02 1.0129545699137525e+02 2.3755271681023000e+01
7 5.9210274646992609e+00 -2.1219330699633812e+01 -9.3044466451442958e+01
15 -3.9179374976013356e-02 6.4083141494904250e-01 2.4555152913937292e-01
8 6.0063554365050491e+00 -2.4343067888524783e+00 5.1948415111977027e+01
9 1.0296157246519867e+01 1.1136689876602833e+01 4.5421080165663469e+01
16 3.4262986487221760e+01 -2.7157079887673600e+01 -7.6693091300069824e+01
17 -3.0731777593630067e+01 2.1749060797504754e+01 8.2233717747339597e+01
5 -1.7940449100115799e-01 -3.1155730279714389e-01 8.5069320888114552e-01
13 5.7965012982799591e-01 -2.2247544988006879e-01 -6.9144867837503962e-03
2 1.9140909330783455e+01 1.5556017767601208e+01 -2.2294815501056796e+01
1 2.6909892703148977e+00 4.8467146468678010e+01 4.6436777787770538e+01
27 6.2823683362652609e+00 -3.3698901911436543e+01 1.1873623002496267e+01
29 1.8970045716132763e+01 2.2693938562091112e+01 4.9542362695715862e+00
24 9.5510915284075306e+00 -3.3711360947123012e+01 2.0468641909251474e+01
25 -2.6910802160058282e+01 4.0814024426984608e+00 -2.2827450375147130e+01
26 1.7351880245334943e+01 2.9623394119689706e+01 2.3443234100954937e+00
...

103
unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml Normal file
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@ -0,0 +1,103 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 17:09:08 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair nm/cut/coul/cut
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: nm/cut/coul/cut 8.0
pair_coeff: ! |
1 1 0.02 2.5 12.0 6.0
1 2 0.01 1.75 9.0 6.0
1 3 0.02 2.85 12.0 6.0 8.0
1 4 0.0173205 2.8 12.0 6.0
1 5 0.0173205 2.8 9.0 6.0 7.0
2 2 0.005 1 10.0 8.0
2 3 0.01 2.1 12.0 6.0
2 4 0.005 0.5 12.0 6.0
2 5 0.00866025 2.05 12.0 6.0
3 3 0.02 3.2 12.0 6.0
3 4 0.0173205 3.15 12.0 6.0
3 5 0.0173205 3.15 12.0 6.0
4 4 0.015 3.1 12.0 6.0
4 5 0.015 3.1 12.0 6.0
5 5 0.015 3.1 12.0 6.0
extract: ! |
e0 2
r0 2
nn 2
mm 2
natoms: 29
init_vdwl: 184.286785891603
init_coul: -135.322201772298
init_stress: ! |2-
5.1099535412443879e+02 4.9267015856417487e+02 1.0972826650625757e+03 -1.9179119371088936e+02 -3.5985836516943652e+00 1.6890666491875683e+02
init_forces: ! |2
8 3.4432579872496632e+01 -2.3062478463316680e+01 1.0196257581358861e+02
10 1.3156277736186865e+02 -1.5256269193303697e+02 -4.7528776206099316e+01
11 -1.1549608580120421e+00 7.0751627315313514e-01 -1.2306532477500820e+00
12 8.2305373454600836e+00 2.8332067643232048e+00 -1.6285990412442382e+00
13 2.2152653863898988e-01 -2.5442239617884921e-01 -1.7821156240885982e-02
14 -1.4864243248803288e+00 4.9691633196181018e-01 -6.5591950906426355e-01
21 -1.5230523428245663e+01 -1.8827777303529409e+01 4.5543598985413915e+01
22 -2.5331360436022880e+01 -5.4301878248720961e+00 -3.5349975516643234e+01
23 4.0112972843495513e+01 2.2949867135700025e+01 -9.6970781334064569e+00
2 3.9621008700560012e+01 3.0171229889604540e+01 -4.8145332639882334e+01
3 -3.5364644744971940e+01 -9.6539501255026011e+01 -3.5029548782863188e+01
4 -5.3015461109817663e-01 1.6289587757514515e-01 -7.2423374326431356e-01
6 -2.0517469128198312e+02 2.3641073678086124e+02 2.8403110395134235e+02
7 1.4287738299209584e+01 -8.3042673557006708e+01 -4.2404138177988466e+02
19 1.6182226631729169e+00 -1.6594283813607693e+00 5.6553541079235838e+00
15 1.9536455977505707e-01 4.6553673584615141e-01 -7.3823010387388632e-01
18 1.2607896146319246e+00 6.6515350853351460e+00 -9.8941034529134715e+00
20 -3.4521573063242741e+00 -3.1789176785999720e+00 4.2591620921699045e+00
9 2.1504316475975024e+01 1.5520947058320779e+01 8.8721284584619994e+01
27 1.0035511306793698e+01 -4.5249946085110551e+01 1.8136503701331897e+01
28 -3.9953070294941519e+01 1.3962092508592026e+01 -2.6231057257176037e+01
29 3.0657392434855581e+01 3.0940622604427993e+01 8.6697893689665211e+00
16 1.1408068052592634e+02 -8.3363365075734180e+01 -2.9358101411834207e+02
17 -1.1530269288646562e+02 8.4705249217102178e+01 2.9252691476710731e+02
1 -3.3237622364758597e+00 6.7713954997753760e+01 8.3067188829067177e+01
5 -5.9482314827521177e-01 3.6012564229132904e-01 7.9763541784878933e-01
25 -3.3278855135511762e+01 2.8247579501663811e+00 -2.7042493390233950e+01
24 6.6473466694181287e+00 -4.2720688813774373e+01 2.5475101119120744e+01
26 2.5709355480930235e+01 3.9014887914531776e+01 2.6900053403817590e+00
run_vdwl: 88.9175999419531
run_coul: -138.787333288031
run_stress: ! |2-
3.0151851275109726e+02 2.8788003764456943e+02 3.5781730323314935e+02 -1.1135409996112588e+02 2.7888145964470993e+01 6.3524744479689346e+01
run_forces: ! |2
8 6.0588124647054942e+00 3.8680189169215584e-01 5.4478682186983576e+01
10 7.7897050228512299e+01 -9.2618565907995446e+01 -3.3771026542016330e+01
11 -1.2629054611570685e+00 7.5028580843540960e-01 -1.3737807401582940e+00
12 8.0971113295008710e+00 2.9619739555102487e+00 -1.5156612407719772e+00
13 1.8419778641790938e-01 -2.0876409352990058e-01 -6.8918587781582497e-02
14 -1.6166592074637764e+00 4.9899997991549006e-01 -6.1017936467869205e-01
21 -8.7234762888499251e+00 -1.1111049866840020e+01 2.6611632047652662e+01
22 -1.6222512975167248e+01 -3.2059138553395936e+00 -2.1059186457983976e+01
23 2.4430942281728669e+01 1.3064470763019658e+01 -4.9657856238936882e+00
2 1.9509100336298566e+01 1.3173861972463717e+01 -2.4435825230222051e+01
3 -2.7666690627572226e+01 -5.7174704804112359e+01 -2.0312202913351406e+01
4 -5.9165543023177547e-01 2.1130423212016050e-01 -7.5184772141344403e-01
6 -1.0200835568981525e+02 9.8851903276497609e+01 2.2431072258563226e+01
7 5.8603879833891792e+00 -2.0934488863775119e+01 -9.1739711020933825e+01
19 2.0267694810591834e+00 -1.5719325080621274e+00 5.6577247326467335e+00
15 1.4134672864564285e-01 3.8682976827810273e-01 -7.8264810328605128e-01
18 6.5408944378899125e-01 6.4997668701115323e+00 -9.0846882436637184e+00
20 -3.3715760959410086e+00 -3.1317623048619483e+00 3.6465746194545696e+00
9 1.2477759595545781e+01 4.7458417509794693e+00 4.7903544783340884e+01
27 4.5128227256949884e+00 -2.5732727186368709e+01 9.1700664328635781e+00
28 -2.2899233533808879e+01 7.5797252783122557e+00 -1.4962456949477756e+01
29 1.9459740013730769e+01 1.8390473706846340e+01 6.1473000534842477e+00
16 3.3742288366815032e+01 -2.8839898654159462e+01 -7.6161801510332623e+01
17 -3.4040510122767664e+01 2.8871469436517536e+01 7.6530600798863290e+01
1 4.9445212873106597e+00 4.8604615143812858e+01 4.7122128212972150e+01
5 -6.0582161037353077e-01 3.9965042494578573e-01 8.4001344709756087e-01
25 -2.5309520522992685e+01 1.4170230804280064e+00 -2.0530781135740853e+01
24 7.2136498689090596e+00 -2.7417616225778659e+01 1.9584994653769748e+01
26 1.7108327644087961e+01 2.5152426930937015e+01 2.0021671580140268e+00
...

109
unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml Normal file
View File

@ -0,0 +1,109 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 17:09:12 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair nm/cut/coul/long
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: nm/cut/coul/long 8.0
pair_coeff: ! |
1 1 0.02 2.5 12.0 6.0
1 2 0.01 1.75 9.0 6.0
1 3 0.02 2.85 12.0 6.0 8.0
1 4 0.0173205 2.8 12.0 6.0
1 5 0.0173205 2.8 9.0 6.0 7.0
2 2 0.005 1 10.0 8.0
2 3 0.01 2.1 12.0 6.0
2 4 0.005 0.5 12.0 6.0
2 5 0.00866025 2.05 12.0 6.0
3 3 0.02 3.2 12.0 6.0
3 4 0.0173205 3.15 12.0 6.0
3 5 0.0173205 3.15 12.0 6.0
4 4 0.015 3.1 12.0 6.0
4 5 0.015 3.1 12.0 6.0
5 5 0.015 3.1 12.0 6.0
extract: ! |
e0 2
r0 2
nn 2
mm 2
cut_coul 0
natoms: 29
init_vdwl: 184.286785891603
init_coul: 225.821815126925
init_stress: ! |2-
5.1535561642229106e+02 5.0058662653359033e+02 1.1159625282020661e+03 -1.8397466102442883e+02 -2.0220636765660638e+00 1.7544854550792292e+02
init_forces: ! |2
8 3.4572734326141102e+01 -2.2709011166557751e+01 1.0190201388959704e+02
10 1.3163065394972341e+02 -1.5255187760681488e+02 -4.7566872183542166e+01
11 -1.0673114564038046e+00 6.0655281622864732e-01 -1.2545988594461333e+00
12 7.7809585200300058e+00 3.1160398793201316e+00 -1.4701791888504216e+00
13 5.3014557250212346e-01 -2.5075115207640880e-01 -1.8692015200156273e-01
14 -1.3123789187002088e+00 4.0626415990577358e-01 -7.3662740015731798e-01
21 -1.5875835643064573e+01 -1.5889863208570942e+01 4.7172258432278930e+01
22 -2.5015657684773860e+01 -7.0704088600117272e+00 -3.6174324111002065e+01
23 4.0477622003880207e+01 2.3373134480751212e+01 -1.0495870801503438e+01
2 3.9068866013811309e+01 2.9455617832505151e+01 -4.7591021495719247e+01
3 -3.5280048507313708e+01 -9.6589706921967377e+01 -3.5074530442718626e+01
4 -6.6290078829733745e-01 1.7069498108397532e-01 -6.5698974844320646e-01
6 -2.0569141405030027e+02 2.3627567491105717e+02 2.8443813098936624e+02
7 1.4533357696957466e+01 -8.2901362570668283e+01 -4.2411675286042595e+02
19 1.9899962970618248e+00 -7.2139551998620521e-01 5.5216058955830674e+00
15 3.2883564820812672e-01 4.2874288932750715e-01 -7.8340375997477496e-01
18 3.5910667886316144e-01 4.7762805533526835e+00 -7.8633657965049659e+00
20 -2.9130824841870520e+00 -3.9872076040781708e+00 4.1253374345150986e+00
9 2.1302134918689685e+01 1.5382116555420744e+01 8.8486496066808485e+01
27 1.0861995979992932e+01 -4.6328822142297405e+01 1.8883010243779164e+01
28 -4.0470174882584459e+01 1.5020795051869365e+01 -2.6766823901697389e+01
29 2.9999319404392626e+01 3.1302945187447804e+01 7.8628922608669090e+00
16 1.1459556574512777e+02 -8.2820743414973677e+01 -2.9444590351113385e+02
17 -1.1537978255115650e+02 8.4825361701504292e+01 2.9365401995966459e+02
1 -3.0654526282473653e+00 6.6615864099533127e+01 8.2943973715838268e+01
5 -7.3666031116459629e-01 3.1866503947918778e-01 8.0597153193899140e-01
25 -3.3807147976811798e+01 2.9988027310973613e+00 -2.7577372367283733e+01
24 7.4996662349142147e+00 -4.3426856761904077e+01 2.2815324534810056e+01
26 2.5746888892709649e+01 4.0174454060022633e+01 4.1505216253578832e+00
run_vdwl: 88.7890427418616
run_coul: 227.618554400417
run_stress: ! |2-
3.0635598308393634e+02 2.9999995329835991e+02 3.7651679958332102e+02 -1.0183873776657552e+02 2.8406303805291618e+01 6.8731216510498299e+01
run_forces: ! |2
8 6.2570948076915096e+00 5.9968199248334608e-01 5.4229326873841451e+01
10 7.7930468518609217e+01 -9.2569654855083058e+01 -3.3800107011685476e+01
11 -1.1664506658804463e+00 6.4847483437734510e-01 -1.3877843843303697e+00
12 7.6322944950278178e+00 3.2220877270364383e+00 -1.3912715610612059e+00
13 4.9946998979692925e-01 -2.0404029362764034e-01 -2.3038049522475929e-01
14 -1.4338048782589126e+00 4.1530831676547275e-01 -6.7535160187062604e-01
21 -9.4559928456115223e+00 -8.0099001470229094e+00 2.7906114629104394e+01
22 -1.5683872196782563e+01 -4.8962608979739901e+00 -2.1602316089641171e+01
23 2.4665467682660644e+01 1.3368880909004346e+01 -5.7175965801059361e+00
2 1.9339058688571782e+01 1.3183894955355052e+01 -2.4214413817124775e+01
3 -2.7636357984251024e+01 -5.7337574124714479e+01 -2.0403805085496774e+01
4 -7.2317785854410477e-01 2.3012123701053938e-01 -6.6823608613143703e-01
6 -1.0262924881477738e+02 9.8816237387658376e+01 2.2855193724464026e+01
7 6.1333589842761382e+00 -2.0873161524587445e+01 -9.1814842253625784e+01
19 2.4019142416935022e+00 -5.5367962380624247e-01 5.6339568740020347e+00
15 2.7208381309904195e-01 3.6587486744073483e-01 -8.1685924248146502e-01
18 -2.5869095557408950e-01 4.4686551047675911e+00 -7.2828189151954286e+00
20 -2.8152373515552673e+00 -3.8648878320546749e+00 3.5989260194555599e+00
9 1.2262349493515732e+01 4.7122380894283964e+00 4.7760547137590017e+01
27 5.0614248732351106e+00 -2.6848508064764058e+01 9.7078824781754722e+00
28 -2.3388993359146266e+01 7.9794289283979971e+00 -1.5074199889115411e+01
29 1.8779127218260577e+01 1.8871368090294894e+01 5.3310206621943710e+00
16 3.4214015839121672e+01 -2.8191470216648039e+01 -7.6737915466954263e+01
17 -3.4009785374980900e+01 2.8847636510026227e+01 7.7410681470074508e+01
1 5.1280232738595588e+00 4.7497083333751377e+01 4.7207507633508961e+01
5 -7.5185963468190198e-01 3.7240533102585693e-01 8.4489581899975552e-01
25 -2.5722474282894748e+01 1.5860619601688897e+00 -2.1000349201418295e+01
24 8.1932098112220579e+00 -2.7824981451273331e+01 1.6895024121350271e+01
26 1.6906584472297784e+01 2.5988679456562966e+01 3.4371702387023735e+00
...

109
unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml Normal file
View File

@ -0,0 +1,109 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 17:09:16 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair nm/cut/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
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: nm/cut/coul/long 8.0
pair_coeff: ! |
1 1 0.02 2.5 12.0 6.0
1 2 0.01 1.75 9.0 6.0
1 3 0.02 2.85 12.0 6.0 8.0
1 4 0.0173205 2.8 12.0 6.0
1 5 0.0173205 2.8 9.0 6.0 7.0
2 2 0.005 1 10.0 8.0
2 3 0.01 2.1 12.0 6.0
2 4 0.005 0.5 12.0 6.0
2 5 0.00866025 2.05 12.0 6.0
3 3 0.02 3.2 12.0 6.0
3 4 0.0173205 3.15 12.0 6.0
3 5 0.0173205 3.15 12.0 6.0
4 4 0.015 3.1 12.0 6.0
4 5 0.015 3.1 12.0 6.0
5 5 0.015 3.1 12.0 6.0
extract: ! |
e0 2
r0 2
nn 2
mm 2
cut_coul 0
natoms: 29
init_vdwl: 184.286785891603
init_coul: 225.821851347828
init_stress: ! |2-
5.1535563668501300e+02 5.0058663228965906e+02 1.1159625416266908e+03 -1.8397465772983549e+02 -2.0220541814186075e+00 1.7544854959858193e+02
init_forces: ! |2
8 3.4572733596567637e+01 -2.2709011431274082e+01 1.0190201593114163e+02
10 1.3163065406656153e+02 -1.5255187717021275e+02 -4.7566872791707098e+01
11 -1.0673115707973471e+00 6.0655351752474329e-01 -1.2545987554013556e+00
12 7.7809586887870594e+00 3.1160399372388605e+00 -1.4701800924466619e+00
13 5.3014565234400191e-01 -2.5075128500262650e-01 -1.8692002168697544e-01
14 -1.3123790631110117e+00 4.0626403937555045e-01 -7.3662725812128549e-01
21 -1.5875836014985955e+01 -1.5889862643744696e+01 4.7172259002528357e+01
22 -2.5015660385936844e+01 -7.0704105161901349e+00 -3.6174325746867012e+01
23 4.0477625196492205e+01 2.3373135655738206e+01 -1.0495869916757165e+01
2 3.9068865513677615e+01 2.9455617099928201e+01 -4.7591020157569005e+01
3 -3.5280048398649157e+01 -9.6589707037291518e+01 -3.5074530567243464e+01
4 -6.6290079171346505e-01 1.7069544377339213e-01 -6.5698955820925042e-01
6 -2.0569141450616158e+02 2.3627567585415383e+02 2.8443812919367736e+02
7 1.4533356899344014e+01 -8.2901362616912394e+01 -4.2411675492205256e+02
19 1.9899942949153411e+00 -7.2139693846497077e-01 5.5216057638120377e+00
15 3.2883559728278194e-01 4.2874259749687393e-01 -7.8340316469885862e-01
18 3.5910722977056597e-01 4.7762805084795117e+00 -7.8633666628226111e+00
20 -2.9130806625761494e+00 -3.9872064081602967e+00 4.1253385233400710e+00
9 2.1302136717273982e+01 1.5382115964517633e+01 8.8486497965632879e+01
27 1.0861995864629581e+01 -4.6328821976580151e+01 1.8883010049856995e+01
28 -4.0470177594126923e+01 1.5020794116966732e+01 -2.6766825117758021e+01
29 2.9999322027766638e+01 3.1302945696716428e+01 7.8628937666919105e+00
16 1.1459556694004317e+02 -8.2820744612264363e+01 -2.9444590318663785e+02
17 -1.1537978278388316e+02 8.4825361961770099e+01 2.9365401989722858e+02
1 -3.0654541322175968e+00 6.6615863677171617e+01 8.2943971924222254e+01
5 -7.3666014335594099e-01 3.1866598696678072e-01 8.0597176706748563e-01
25 -3.3807149952465473e+01 2.9988014337987989e+00 -2.7577373212676150e+01
24 7.4996665312988062e+00 -4.3426856369883282e+01 2.2815324088130364e+01
26 2.5746891183225689e+01 4.0174455514363842e+01 4.1505232593253609e+00
run_vdwl: 88.7890422789723
run_coul: 227.618586939201
run_stress: ! |2-
3.0635600098872106e+02 2.9999995289189127e+02 3.7651680833706763e+02 -1.0183873211601917e+02 2.8406309590055290e+01 6.8731222756055018e+01
run_forces: ! |2
8 6.2570940260324752e+00 5.9968126670698441e-01 5.4229329539586693e+01
10 7.7930468463002626e+01 -9.2569654139327270e+01 -3.3800107666501951e+01
11 -1.1664508451530349e+00 6.4847545619732350e-01 -1.3877843715123990e+00
12 7.6322954402554641e+00 3.2220875190003779e+00 -1.3912725743532917e+00
13 4.9947012164950816e-01 -2.0404050057584325e-01 -2.3038024525948572e-01
14 -1.4338049088950942e+00 4.1530810571010296e-01 -6.7535138868887457e-01
21 -9.4559930331241464e+00 -8.0098991004632829e+00 2.7906114436487847e+01
22 -1.5683873987266850e+01 -4.8962622933594009e+00 -2.1602316781003321e+01
23 2.4665469650798119e+01 1.3368881448015728e+01 -5.7175956219170798e+00
2 1.9339058453227608e+01 1.3183894289572546e+01 -2.4214412700412733e+01
3 -2.7636357943608498e+01 -5.7337574523637755e+01 -2.0403805282314181e+01
4 -7.2317789779541941e-01 2.3012174062259275e-01 -6.6823592461312853e-01
6 -1.0262924878381020e+02 9.8816237249108255e+01 2.2855192964190866e+01
7 6.1333586737843051e+00 -2.0873160449701448e+01 -9.1814844136140763e+01
19 2.4019122527189483e+00 -5.5368134730505247e-01 5.6339568269314775e+00
15 2.7208370482131622e-01 3.6587465686794030e-01 -8.1685862767273021e-01
18 -2.5869082563799595e-01 4.4686548401107347e+00 -7.2828196393286673e+00
20 -2.8152355285376500e+00 -3.8648865796955136e+00 3.5989268468207034e+00
9 1.2262351504698112e+01 4.7122358361183512e+00 4.7760548283524834e+01
27 5.0614242834928946e+00 -2.6848507245527379e+01 9.7078819846058231e+00
28 -2.3388994927528717e+01 7.9794278762031974e+00 -1.5074200518113049e+01
29 1.8779128597647372e+01 1.8871367696255678e+01 5.3310220942768991e+00
16 3.4214016589614211e+01 -2.8191470627142657e+01 -7.6737915428339093e+01
17 -3.4009785880008764e+01 2.8847638686563727e+01 7.7410680077600475e+01
1 5.1280215043131987e+00 4.7497083318141257e+01 4.7207506076282677e+01
5 -7.5185946215991617e-01 3.7240620371666983e-01 8.4489606238073323e-01
25 -2.5722475501144746e+01 1.5860605449071223e+00 -2.1000349420565563e+01
24 8.1932100263784342e+00 -2.7824980073290487e+01 1.6895023389689289e+01
26 1.6906586232236457e+01 2.5988680146207475e+01 3.4371717443579688e+00
...