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add tests for pppm/disp/tip4p and lj/long/tip4p/long

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This commit is contained in:
Axel Kohlmeyer
2020-07-04 23:21:57 -04:00
parent a314b40aa0
commit 585466929f
3 changed files with 316 additions and 0 deletions
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104
unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml Normal file
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---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:19:30 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
pair lj/long/tip4p/long
kspace pppm/disp/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify compute no
kspace_style pppm/disp/tip4p 1.0e-6
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.0001
kspace_modify force/disp/kspace 0.0001
input_file: in.fourmol
pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.0 1.0
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
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
8 1.1921052013281253e-02 -6.6503918209860868e-01 3.6457469704491330e-01
10 -7.2960414935349924e-02 1.2459882585028222e-01 -2.0557716993348275e-02
11 -1.0864385081414353e-01 1.7076026016027895e-01 -5.0747096219289432e-02
12 4.8652542500940305e-01 -4.7999566181949144e-01 8.6577016567695966e-02
13 -1.5505219521063229e-01 1.3668728897159849e-01 2.3620779223336975e-03
14 -1.7702961022981278e-01 1.4726459133164208e-01 -5.8241115299402652e-03
21 2.7191955125138284e-01 2.3592012454531233e-01 -4.3880351254293687e-01
22 -1.5281287460953580e-01 1.7047539527384716e-02 2.4501695449451757e-01
23 -1.6433850813920003e-01 -1.6112835802816025e-01 2.0054716492755312e-01
2 2.1133683985122498e-01 -2.6863101648511045e-01 -1.0257536116283593e-01
3 -3.2007450413756362e-02 -8.5824787865343768e-03 1.9056083093946449e-02
4 1.6015900341430342e-01 2.0046662579227596e-02 -6.9115714659990252e-02
6 4.5048679008101356e-01 4.3413340917005583e-01 -6.5941453874466938e-01
7 -2.6428461219308247e-01 -4.1576175014123407e-01 3.6714823465530227e-01
19 -2.6581236077628323e-01 -7.9371904093338908e-01 8.2500579516527617e-01
15 -1.4813444747079152e-01 1.0169696968559958e-01 -2.7471996153223474e-02
18 7.5295016915104818e-01 1.5809149816866566e+00 -1.4824514969649685e+00
20 -4.0051255449368450e-01 -7.3079579168631792e-01 7.7304133246921658e-01
9 7.1395916814083055e-02 3.4478312717845389e-01 8.6964816062199482e-03
27 -5.8419070814590079e-01 8.8702468484970531e-01 -5.8766083152778048e-01
28 4.3685554906781909e-01 -5.0281523869171918e-01 3.5851691948742404e-01
29 2.2141953304197154e-01 -4.2425048766517970e-01 2.5409707779459040e-01
16 -4.8967391119482112e-01 5.2911039623142442e-01 5.3547659880485132e-01
17 2.9812723932656615e-01 -4.4985167945234245e-01 -7.8174248882224007e-01
1 -5.0659134735201472e-01 6.3236387720499110e-02 2.0345252443452966e-01
5 1.4373116845274278e-01 6.8642461993983911e-02 -4.1989955762468292e-02
25 9.7603553958211825e-02 -3.6007435717526981e-01 8.8424329329968132e-02
24 1.6352022168879171e-01 1.0183892047128646e+00 -3.9698469668323078e-03
26 -2.5590716714283324e-01 -6.1961187323161071e-01 -5.9668619747813442e-02
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
8 2.1750663656487194e-02 -6.6107455077351052e-01 3.9548880137827569e-01
10 -7.4182059485212587e-02 1.2527324733431983e-01 -2.4725407133894421e-02
11 -1.1001056921295399e-01 1.7379666861481699e-01 -5.4471136224990988e-02
12 4.9120166490803241e-01 -4.7880127444963344e-01 1.0426194620204524e-01
13 -1.5654516890191889e-01 1.3676941459668512e-01 -2.7143405445616956e-03
14 -1.7835613390449398e-01 1.4823639829266139e-01 -1.0191553675942478e-02
21 2.7395343037611808e-01 1.8475152829865585e-01 -4.1038545664855325e-01
22 -1.5079203769596053e-01 4.2476685081859970e-02 2.3252787953181328e-01
23 -1.6542016469874238e-01 -1.4166824286158547e-01 1.8686936060927853e-01
2 1.9686628699015246e-01 -2.7647992849950048e-01 -1.1682378818311034e-01
3 -3.1740476773441266e-02 -8.3322063654194239e-03 2.0091489428955615e-02
4 1.6104327390440290e-01 1.8740359364776422e-02 -7.2842923825303815e-02
6 4.4582081692384518e-01 4.2765975667524819e-01 -6.9065804219745330e-01
7 -2.6491830033977914e-01 -4.1932904009597805e-01 3.8920400552603091e-01
19 -2.7758996866047370e-01 -8.0979184588802866e-01 8.0581380668338276e-01
15 -1.4835095835730330e-01 1.0002635335838184e-01 -3.4651819259406573e-02
18 7.9580551284357981e-01 1.6330892864380566e+00 -1.4280843950158684e+00
20 -4.2643861765962399e-01 -7.5953835084677779e-01 7.4633957576635934e-01
9 6.3138767490882930e-02 3.3960523426435407e-01 -9.4174074696582784e-03
27 -5.8762776728059196e-01 8.8370142453382972e-01 -5.6114171071033581e-01
28 4.3825401901066652e-01 -4.9857983068322731e-01 3.4381309490171008e-01
29 2.2363392311408326e-01 -4.2417186056236822e-01 2.3903729339853774e-01
16 -4.9694734610951585e-01 5.3366133414660200e-01 5.1699845241431353e-01
17 3.0356874629506680e-01 -4.4479707653488454e-01 -7.6330196035019493e-01
1 -4.9219502827941797e-01 6.7825997301399585e-02 2.2598593192300406e-01
5 1.4169065578272444e-01 6.8087179547243443e-02 -4.6611712521744314e-02
25 8.7121200281773725e-02 -3.4920803794872146e-01 8.2914509464838915e-02
24 1.7089946521146915e-01 9.9278767048151051e-01 -2.2010464198860334e-03
26 -2.5363382942985602e-01 -6.0471629282076445e-01 -6.1123447047639251e-02
...

106
unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml Normal file
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@ -0,0 +1,106 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:17:01 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/tip4p/long
kspace pppm/disp/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style pppm/disp/tip4p 1.0e-6
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.0001
kspace_modify force/disp/kspace 0.0001
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.0 1.0
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
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 584.678828629161
init_coul: 220.904555359383
init_stress: ! |2-
1.4179925195211761e+03 1.6981556744603558e+03 3.8247920684393634e+03 -1.0685170918228118e+03 -2.2301765899070935e+02 7.0678965748916448e+02
init_forces: ! |2
8 2.2222305110238693e+02 -1.9487752700633468e+01 7.5254097083035344e+02
10 5.2854814606307582e+02 -6.1591060632865936e+02 -1.9340283001074332e+02
11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01
12 2.4920394895896656e+01 1.6044676392699603e+01 -1.2382401671433113e+01
13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01
14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01
21 1.5194776548800129e+00 3.2143153921535639e+00 -6.7583291835329726e+00
22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00
23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00
2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00
3 -1.4543671241901103e+02 -3.8854695945067755e+02 -1.3922266726728637e+02
4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01
6 -8.3044674149872651e+02 9.6003931805622028e+02 1.1483694578770821e+03
7 5.8135832982560103e+01 -3.3519692081468338e+02 -1.7141559487742927e+03
19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00
15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00
18 3.5331158782202687e-01 4.7617328763116635e+00 -7.8716836330321742e+00
20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00
9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00
27 -1.5293490726453276e+00 7.3669413815125129e+00 -2.7247008271304569e+00
28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00
29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00
16 4.6235904936953409e+02 -3.3129457705842327e+02 -1.1872104713756300e+03
17 -4.5562413182728102e+02 3.2174923668307054e+02 1.1991778416411325e+03
1 1.3731372816557337e+02 3.9920044825011570e+02 1.4671538694341788e+02
5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02
25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00
24 -1.0904897075010629e+00 6.8025459126255337e+00 -3.6840156995323978e+00
26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01
run_vdwl: 102.187617439927
run_coul: 221.720424765074
run_stress: ! |2-
3.9537007303329204e+02 4.7479079500148714e+02 2.6698012101397723e+02 -3.2473597585776167e+02 -9.3384942761443114e+01 1.1447100104656569e+02
run_forces: ! |2
8 -1.6165050443488647e+00 3.2404299920285908e+01 1.0398180354823376e+02
10 3.9959103725446859e+01 -6.7059865221527545e+01 -8.8447801019916881e+01
11 -1.0802301040519704e+00 1.1219888686922659e+00 -8.4425239083909598e-01
12 2.0545860882833722e+01 1.6756479482381845e+01 -1.0147409324055980e+01
13 -4.0343330455969148e-02 1.7788266405880243e-01 -2.9853593687112867e-01
14 -1.3513516301881492e+00 4.4595931117960741e-01 -2.6265886235689306e-01
21 1.4158055116149528e+00 3.1993528717435518e+00 -6.4436711568995015e+00
22 4.7559028999812503e+00 1.1887803923337503e+00 5.7934256444219896e+00
23 -6.5791549079305200e+00 -3.9974757136688286e+00 1.1725335261948775e+00
2 -2.6293144703183913e-01 -1.8753548643416147e+00 -6.6074947858537247e-01
3 -2.3593861881763908e+02 9.7836096408249205e+01 8.4489994351284039e+01
4 -3.7637777297821978e-01 1.4515276607191555e-01 -2.8559909994276811e-01
6 1.0933361993774827e+02 -9.6549038991918223e+01 -1.2841652857663760e+02
7 4.9593037630149182e+00 -1.0982205579642329e+01 -4.0074452166868618e+01
19 2.3514103726012583e+00 -7.5578833998626027e-01 5.6642934225035066e+00
15 3.1593493171776749e-01 -2.5515185257170003e-01 -1.0797890822346494e+00
18 -1.6190569737333471e-01 4.5571305629400873e+00 -7.3324180943409925e+00
20 -2.8597558889390875e+00 -3.9142551464291921e+00 3.6472609892021990e+00
9 1.3998346742450116e+00 -6.8051249752355139e+00 5.7998400672794237e-01
27 -1.8379971152919148e+00 7.4879824422634433e+00 -2.6846273295102492e+00
28 6.6966631925842313e+00 -2.2313687462622904e+00 4.2842116439060076e+00
29 -4.4013616670831492e+00 -5.2116280921308933e+00 -1.6564243017586060e+00
16 5.1256291045678950e+01 -6.6172073577661095e+01 1.2070975750781788e+01
17 -1.7692839636020238e+01 1.6463220558165300e+01 3.6795741959015899e+01
1 3.2379425086895978e+01 8.3517689563100845e+01 3.0446352090697022e+01
5 -6.8204121284615105e-01 6.2446577598698583e-01 2.7378990002732057e-01
25 5.3901877985316560e+00 -3.4508292364901749e-01 4.2395898753258008e+00
24 -1.2475637960118209e+00 7.0413610664082862e+00 -3.7703591728947989e+00
26 -4.6303657547045738e+00 -6.8134286288374062e+00 -1.0346807146089518e+00
...

106
unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml Normal file
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@ -0,0 +1,106 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:21:08 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/tip4p/long
kspace pppm/disp/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style pppm/disp/tip4p 1.0e-6
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.0001
kspace_modify force/disp/kspace 0.0001
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.0 1.0
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
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 584.67882862916
init_coul: 220.904588455609
init_stress: ! |2-
1.4179925387330748e+03 1.6981556788932241e+03 3.8247920809279226e+03 -1.0685170898537383e+03 -2.2301765039460381e+02 7.0678966108533120e+02
init_forces: ! |2
8 2.2222305042165397e+02 -1.9487752922291406e+01 7.5254097281605482e+02
10 5.2854814617874399e+02 -6.1591060593916779e+02 -1.9340283062467611e+02
11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01
12 2.4920394981517294e+01 1.6044676548611776e+01 -1.2382402495286755e+01
13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01
14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01
21 1.5194774401789839e+00 3.2143154637483429e+00 -6.7583289190549234e+00
22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00
23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00
2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00
3 -1.4543671230424638e+02 -3.8854695956059658e+02 -1.3922266738647178e+02
4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01
6 -8.3044674205326976e+02 9.6003931882766062e+02 1.1483694562118126e+03
7 5.8135832219856994e+01 -3.3519692083322275e+02 -1.7141559509067840e+03
19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00
15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00
18 3.5331218827018079e-01 4.7617328616208834e+00 -7.8716846246070160e+00
20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00
9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00
27 -1.5293490559059026e+00 7.3669415939469811e+00 -2.7247010208033435e+00
28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00
29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00
16 4.6235905030734887e+02 -3.3129457814540217e+02 -1.1872104707072201e+03
17 -4.5562413202689646e+02 3.2174923705782220e+02 1.1991778415252857e+03
1 1.3731372671612297e+02 3.9920044781583840e+02 1.4671538526313219e+02
5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02
25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00
24 -1.0904896799891588e+00 6.8025460123065784e+00 -3.6840159472920191e+00
26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01
run_vdwl: 102.187617325837
run_coul: 221.720433873612
run_stress: ! |2-
3.9537008807927430e+02 4.7479079783754787e+02 2.6698011931409644e+02 -3.2473596605316953e+02 -9.3384940386004359e+01 1.1447100321241678e+02
run_forces: ! |2
8 -1.6165089589931607e+00 3.2404301616275724e+01 1.0398180252599413e+02
10 3.9959103601573737e+01 -6.7059864622223373e+01 -8.8447800732150242e+01
11 -1.0802303486956002e+00 1.1219895101612727e+00 -8.4425243771992498e-01
12 2.0545860746047207e+01 1.6756479522032908e+01 -1.0147410344387314e+01
13 -4.0343129707270359e-02 1.7788256679444875e-01 -2.9853580848488936e-01
14 -1.3513518061629737e+00 4.4595899010762147e-01 -2.6265870349564091e-01
21 1.4158052968167552e+00 3.1993528538516478e+00 -6.4436707823473895e+00
22 4.7559005699123933e+00 1.1887790751111731e+00 5.7934240843093878e+00
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...