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unit tests for /soft pair styles

This commit is contained in:
abhishandy 2020-08-08 16:30:27 -04:00
parent 2775b93789
commit 9bbd6099af
9 changed files with 881 additions and 0 deletions
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102
unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml Normal file
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@ -0,0 +1,102 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 16:21:13 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/charmm/coul/long/soft
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: lj/charmm/coul/long/soft 4.0 2.5 6.4 7.0 8.0
pair_coeff: ! |
1 1 0.02 2.5 0.64
2 2 0.005 1.0 0.64
2 4 0.005 0.5 0.64
3 3 0.02 3.2 0.64
4 4 0.015 3.1 0.64
5 5 0.015 3.1 0.64
extract: ! |
lj14_1 2
lj14_2 2
lj14_3 2
lj14_4 2
lambda 2
implicit 0
cut_coul 0
natoms: 29
init_vdwl: 0.0870608994865688
init_coul: 26.4864428259304
init_stress: ! |-
-9.1272913010153811e-01 -4.3887362745626044e+00 -3.1967462851505650e+00 1.5302397885103485e+00 -2.6618292754008194e-01 1.1864876982964698e+00
init_forces: ! |2
1 2.4616388624063362e-01 -1.5947862794907725e-01 2.4158041308618994e-01
2 1.2587373691239814e-01 -3.1086106971524302e-01 -3.9047323576019743e-01
3 -3.0916873457587156e-03 3.9271403557591400e-03 9.9651765169532485e-03
4 -2.3426637135086047e-02 -8.1547099824937227e-05 -4.5622030716267553e-02
5 -8.2707462633545364e-02 6.6423051063919034e-02 1.2920676385370332e-03
6 1.4499840598081187e-01 -4.4588145662847867e-01 -1.8014001026677143e-01
7 -2.3245247449394858e-02 8.6094351032624181e-02 3.3413715969444502e-01
8 -2.3952197666733896e-01 5.2904463738824992e-01 1.2080573263293189e-01
9 2.5060076718488522e-01 -6.7492899232646697e-01 4.2045820528378786e-01
10 -2.3681443555748527e-02 3.2832366908848915e-02 -4.4683735351083630e-02
11 -1.1855803416493231e-01 1.3616148552232207e-01 -8.0559996962475205e-02
12 4.1600093346841371e-01 -8.3284008209525917e-02 2.1993202884144883e-01
13 1.6047774922041250e-02 -1.6635865133262272e-02 -2.4824905693915541e-02
14 -1.4256250235939441e-01 4.6257423658248351e-02 -4.3301028466927204e-02
15 4.7738264597211276e-02 1.9463612376800794e-03 -1.3072823943357331e-01
16 -3.9283332520492528e-02 -1.1040249111579925e-01 5.6699221482865637e-02
17 -3.9061378852029111e-01 8.5797065656962368e-01 -7.0932578105426569e-01
18 8.5370699463348521e-03 4.8416531014014791e-01 -3.4873314462740362e-01
19 -2.1142785846284939e-02 -2.8987449428038259e-01 3.3660878877871475e-01
20 -6.3045884150468551e-02 -1.7977882907281684e-01 2.6665421255513883e-01
21 3.9356840262971697e-02 3.7050595844158568e-01 -4.8103365820912036e-01
22 -2.6958252833899450e-03 -1.2419152556966964e-01 2.9910542263083340e-01
23 -1.0100240076025478e-01 -1.8246987264743492e-01 2.5970364295545934e-01
24 -5.8836856393461763e-02 6.0639131792384215e-01 -3.1555178088372526e-01
25 3.3442866778699010e-04 -2.7759222484021373e-01 9.7548995160330526e-02
26 -2.0747586693553980e-02 -3.6446571556836688e-01 1.3298474329213145e-01
27 -1.7551531704171702e-01 6.6588106276847814e-01 -2.5211663664373374e-01
28 1.5473142633686865e-01 -3.3070958116386345e-01 1.7192605646732770e-01
29 7.9295234000756817e-02 -3.3696482169090269e-01 7.7692317052364929e-02
run_vdwl: 0.0865454802879452
run_coul: 26.3541935677558
run_stress: ! |-
-9.5966819495319222e-01 -4.3941446226053111e+00 -3.1568771272196665e+00 1.5037730423097684e+00 -3.0350157968660951e-01 1.1569330698181230e+00
run_forces: ! |2
1 2.4521222884076485e-01 -1.6086055657684817e-01 2.3890727709466764e-01
2 1.1736624317717813e-01 -3.1162687225181640e-01 -3.8761965478873905e-01
3 -2.9397470178107211e-03 3.4449772999398404e-03 9.6382941374364185e-03
4 -2.1733581187266381e-02 9.5402025505375446e-05 -4.6004840657874191e-02
5 -8.1637509297970243e-02 6.6925993223235142e-02 8.5173732336092829e-04
6 1.4189875272902974e-01 -4.4079190202677654e-01 -1.7282627914331100e-01
7 -2.0301283658280156e-02 8.1257684149718595e-02 3.2277925765230681e-01
8 -2.3176063039570383e-01 5.2671226809675886e-01 1.2053172553853687e-01
9 2.4851502997934918e-01 -6.8279100017572170e-01 4.2797251478983028e-01
10 -2.4005564061921746e-02 3.2665494506592459e-02 -4.5205317615484117e-02
11 -1.1843268179239209e-01 1.3673113110807389e-01 -7.8855615918135114e-02
12 4.1597764291342687e-01 -8.1785317044642980e-02 2.1998758510599548e-01
13 1.4754826472231841e-02 -1.7373529526282367e-02 -2.4742116546111935e-02
14 -1.4296016288807473e-01 4.7016645219744843e-02 -4.1094711597367460e-02
15 4.9775572369939805e-02 -3.7100239286285905e-04 -1.3337003405538669e-01
16 -3.9452087906060015e-02 -1.1223938303599601e-01 5.6594394612351093e-02
17 -3.9249180413714146e-01 8.6969704042383988e-01 -7.1560967422273125e-01
18 -6.5582088091562969e-03 4.6994263270377179e-01 -3.2849093510825489e-01
19 2.9863411122556297e-03 -2.7345780466997288e-01 3.4516149872881963e-01
20 -7.0778225573514611e-02 -1.8121331357752646e-01 2.3808694552706999e-01
21 4.2611610529174039e-02 3.5416302876012218e-01 -4.7545752535460878e-01
22 1.1514478572165697e-02 -1.1066278566656357e-01 3.0020944221363216e-01
23 -1.1773373891969874e-01 -1.8142495094717720e-01 2.5204331681638553e-01
24 -6.8821583242620554e-02 6.0915382973282572e-01 -3.2115938333173072e-01
25 1.4339999292415251e-02 -2.7422591321865630e-01 1.1162318514453656e-01
26 -2.2422826391878561e-02 -3.6755245162965111e-01 1.2917485895331829e-01
27 -1.8396738355957404e-01 6.7144647923408374e-01 -2.4138764142052668e-01
28 1.6141740622512213e-01 -3.3248921877856086e-01 1.6748278322747401e-01
29 7.9626886626010862e-02 -3.4038660496515699e-01 7.0778912894540136e-02
...

94
unittest/force-styles/tests/mol-pair-lj_class2_coul_cut_soft.yaml Normal file
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@ -0,0 +1,94 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 16:23:57 202
epsilon: 5e-12
prerequisites: ! |
atom full
pair lj/class2/coul/cut/soft
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/class2/coul/cut/soft 4.0 2.5 6.0 8.0
pair_coeff: ! |
1 1 0.02 2.5 0.64
2 2 0.005 1.0 0.64
2 4 0.005 0.5 0.64
3 3 0.02 3.2 0.64
4 4 0.015 3.1 0.64
5 5 0.015 3.1 0.64
extract: ! |
epsilon 2
sigma 2
lambda 2
cut_coul 0
natoms: 29
init_vdwl: -0.0279568869346605
init_coul: -16.9131718066612
init_stress: ! |-
-1.2568075459723569e+00 -4.0978664443210082e+00 -5.7677732235218784e+00 7.9760147162786232e-01 -4.9732737933520765e-01 9.7164487925694876e-02
init_forces: ! |2
1 1.3592997896495729e-01 -1.2424537574516284e-01 2.8998619267758802e-01
2 2.4127989974844666e-01 -1.7365607699712368e-01 -5.0805967704212107e-01
3 -5.0671136353255819e-04 -4.9025301952775602e-03 7.1229022561792137e-03
4 2.8810568506803316e-03 -5.6924092084610009e-03 -5.1208526545922659e-02
5 -5.7773611865861038e-02 7.3378609119393812e-02 -9.2291313571032790e-03
6 1.6802489632881523e-01 -3.7224273267992691e-01 -1.3362702831201553e-01
7 -2.3317680550639208e-02 3.7659493108164147e-02 2.8895703703441755e-01
8 -2.2027968269268816e-01 4.4360430781128279e-01 6.0414491418214755e-02
9 2.7991714840469500e-01 -6.4364696184668180e-01 4.8967810516939242e-01
10 -2.6643559786171986e-02 2.9119971025175450e-02 -2.8635709761832509e-02
11 -1.2681897404839046e-01 1.4726619480583428e-01 -6.3314091887318139e-02
12 4.4886487644161299e-01 -1.1080124308648688e-01 1.9177998321882522e-01
13 -3.3898693529075673e-02 -2.1053466617435276e-02 5.6467046538395647e-03
14 -1.6296143302208443e-01 5.5901450877572777e-02 -3.0052266145009301e-02
15 3.0735564824038091e-02 5.1458090359104355e-03 -1.1967953299671341e-01
16 -6.1099906145121612e-02 -1.0907130648341337e-01 8.7688130251292962e-02
17 -4.2167495078495293e-01 8.8255771134776784e-01 -8.0787827442479343e-01
18 1.4968990753248204e-01 7.2329581634564599e-01 -4.9024394016091583e-01
19 -1.3173762545916162e-01 -4.5273532022170526e-01 2.4178725430191852e-01
20 -9.3059619093661838e-02 3.1056361615903649e-02 2.0114149246932414e-01
21 9.2324620627764878e-02 -1.8071935961239033e-01 -5.5815830628615526e-01
22 -9.0022474258754676e-02 1.5374286810874399e-01 3.1420022857285868e-01
23 -7.7401546300495269e-02 -1.8850066260860709e-01 3.2100032764793507e-01
24 -1.5822951352824235e-01 5.4306364536733065e-01 2.2687823332715684e-01
25 1.3211522022163691e-02 -2.4949105163178814e-01 1.0626911089774560e-01
26 9.6122265473982567e-03 -4.3095392559598722e-01 -1.2833943392968106e-01
27 -2.8153635630686236e-01 6.4443404010992456e-01 -3.0459961833196159e-01
28 1.6087710176599712e-01 -4.2329027587759382e-01 1.9390264301028309e-01
29 2.3361353867664425e-01 -2.7922358027060867e-01 2.0657270027457103e-01
run_vdwl: -0.0279409051337663
run_coul: -17.8524160178072
run_stress: ! |-
-1.4291891053500811e+00 -4.7726937336417867e+00 -5.7887863563427944e+00 4.8239023891542065e-01 -4.2708193312429249e-01 3.1857255955017738e-01
run_forces: ! |2
1 1.3698045557692529e-01 -1.2653483822273043e-01 2.9204846991156019e-01
2 1.8899632255844270e-01 -2.7138082755827064e-01 -4.7308644826518781e-01
3 -5.4658571168653136e-04 -5.2433212171929255e-03 7.1525916086689310e-03
4 4.5093813701484742e-03 -5.6467411572141100e-03 -5.2414314790801469e-02
5 -5.7062361978861303e-02 7.3862111311376571e-02 -1.0864397490678114e-02
6 1.6405697733198579e-01 -3.6641315088054893e-01 -1.3406203920934517e-01
7 -2.0630213458580807e-02 3.0720287290657594e-02 2.8346481082220043e-01
8 -2.1052323546453777e-01 4.4082735810137930e-01 6.7289207681595853e-02
9 2.7654530198393618e-01 -6.5186716940524470e-01 4.9234424978060892e-01
10 -2.7286871885132555e-02 2.9149989879862042e-02 -3.0254912036148041e-02
11 -1.2705593446949909e-01 1.4860516951130073e-01 -6.2694459702265143e-02
12 4.5027781712835890e-01 -1.1004603422341599e-01 1.9604733869615679e-01
13 -3.5426864572901326e-02 -2.1365847533075039e-02 4.2996964539162956e-03
14 -1.6370959204290966e-01 5.7022288370350574e-02 -2.8945034317939218e-02
15 3.2369823106643429e-02 2.7196628107690191e-03 -1.2380653441133911e-01
16 -6.3417186454514385e-02 -1.0919492310531859e-01 8.1738272452588134e-02
17 -4.2181264882891739e-01 8.9448506895663094e-01 -8.0783672503109427e-01
18 1.4058089795576939e-01 7.1643723138047699e-01 -4.6383066879808843e-01
19 -1.1070418519442088e-01 -4.4039431386058453e-01 2.4858835314022704e-01
20 -1.0225717618341726e-01 2.7839100846041194e-02 1.7205514308984293e-01
21 9.4693223912728219e-02 -2.0663484146899153e-01 -5.4533175309275717e-01
22 -7.6376677283854139e-02 1.7209997110498060e-01 3.1141478757022478e-01
23 -9.2778477816302385e-02 -1.8428237909243911e-01 3.0991369137436953e-01
24 -1.6499083071028064e-01 5.3960511982550485e-01 2.2352204481494231e-01
25 2.5345593993470028e-02 -2.4336206855244683e-01 1.1694349525743708e-01
26 6.7425350744113426e-03 -4.3015751098937594e-01 -1.3335175295659357e-01
27 -2.9047808261004182e-01 6.4842554326535384e-01 -2.8849125540639670e-01
28 2.1009072477591795e-01 -3.2730215032810456e-01 1.5241918713982527e-01
29 2.3386786989712011e-01 -2.8197278505973034e-01 1.9572895571446983e-01
...

99
unittest/force-styles/tests/mol-pair-lj_class2_coul_long_soft.yaml Normal file
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@ -0,0 +1,99 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 16:25:25 202
epsilon: 5e-12
prerequisites: ! |
atom full
pair lj/class2/coul/long/soft
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: lj/class2/coul/long/soft 4.0 2.5 6.0 8.0
pair_coeff: ! |
1 1 0.02 2.5 0.64
2 2 0.005 1.0 0.64
2 4 0.005 0.5 0.64
3 3 0.02 3.2 0.64
4 4 0.015 3.1 0.64
5 5 0.015 3.1 0.64
extract: ! |
epsilon 2
sigma 2
lambda 2
cut_coul 0
natoms: 29
init_vdwl: -0.0279568869346605
init_coul: 26.9521621832406
init_stress: ! |-
-1.0979342688867924e+00 -4.5861640845557456e+00 -3.4258685036821017e+00 1.5698533700384376e+00 -3.0977826363822086e-01 1.2339097540506174e+00
init_forces: ! |2
1 2.4854455083769370e-01 -1.7645673067862744e-01 2.3144035934888740e-01
2 1.2071733182670989e-01 -3.1635427470669947e-01 -3.8601058170897934e-01
3 3.9690644393985362e-03 -8.0795595233144335e-03 3.8957282208275669e-03
4 -1.6383928356971070e-02 8.5405996746991755e-04 -4.0101456759030034e-02
5 -8.0124665845449292e-02 7.8217141483281932e-02 -6.8932905911379752e-03
6 1.4543881813680898e-01 -4.4794981200921186e-01 -1.8376415910369384e-01
7 -1.0353905564352577e-02 8.5384067126106439e-02 3.6994690621540194e-01
8 -2.2326370979706600e-01 5.2991941841045509e-01 1.2153025749799547e-01
9 2.5331756884916778e-01 -6.8939137006819040e-01 4.1775092128267149e-01
10 -2.6669741302926885e-02 3.4168045229501745e-02 -3.9073358860316112e-02
11 -1.1990359987471731e-01 1.4247109655639389e-01 -7.5395025419480316e-02
12 3.9604857002737098e-01 -8.4530031123850546e-02 2.2827286251388235e-01
13 1.0634469508568917e-02 -1.3485622285277917e-02 -2.5474018144612913e-02
14 -1.4128376939902654e-01 4.6738775954182757e-02 -3.8352490424791490e-02
15 4.8572882034172607e-02 -5.0576168661936741e-03 -1.3446651212334287e-01
16 -4.9128565063490434e-02 -9.9370652777369839e-02 6.0717721877563392e-02
17 -3.9961640506886942e-01 8.8097371011860670e-01 -7.5010088146431109e-01
18 1.0310656032279845e-02 4.9594998756095682e-01 -3.7847864401306447e-01
19 -1.2796991707713021e-02 -2.8742123400015113e-01 3.5388587368822871e-01
20 -7.3304884813828797e-02 -1.9239408831583721e-01 2.7978086996999058e-01
21 4.8503721479407069e-02 3.8164989857466419e-01 -5.1397368605741378e-01
22 4.8486699895596659e-03 -1.2449604861696668e-01 3.2035050216495248e-01
23 -1.1731254607650360e-01 -1.9384196948964297e-01 2.7105494102433980e-01
24 -6.4975367446142046e-02 6.3674181716477229e-01 -3.3158049872499690e-01
25 1.4602100392704764e-02 -2.8571022759229037e-01 1.1186561087328276e-01
26 -2.8807097995783609e-02 -3.8630367744224536e-01 1.3541587823280968e-01
27 -1.8097814888562413e-01 6.9820913337890733e-01 -2.6340710165001457e-01
28 1.7042543108693975e-01 -3.4356300367399606e-01 1.8420405608797991e-01
29 6.8969492557682449e-02 -3.5687123235543355e-01 7.6959216046372347e-02
run_vdwl: -0.0279418173888648
run_coul: 26.8201360341214
run_stress: ! |-
-1.1474158179052636e+00 -4.5913254242436174e+00 -3.3846887285760752e+00 1.5415499440939435e+00 -3.4927879486424995e-01 1.2022024524829980e+00
run_forces: ! |2
1 2.4785371424044841e-01 -1.7744585501409318e-01 2.2908622448585458e-01
2 1.1208574586184081e-01 -3.1728948196584505e-01 -3.8331129955499721e-01
3 3.8672958174749885e-03 -8.4638290562189036e-03 3.6804944393340226e-03
4 -1.4908210107554554e-02 9.1263670694041396e-04 -4.0582807546513638e-02
5 -7.9010469883058737e-02 7.8655044199497925e-02 -7.3456373321684771e-03
6 1.4210275150117604e-01 -4.4262469999273130e-01 -1.7622693840330184e-01
7 -7.3671818618165526e-03 8.0461163251868140e-02 3.5812783086127464e-01
8 -2.1486667164805373e-01 5.2760625595983124e-01 1.2123697649482454e-01
9 2.5120326346302924e-01 -6.9738854073180823e-01 4.2544264553181460e-01
10 -2.6981423578011067e-02 3.3823491926006359e-02 -3.9727627882606691e-02
11 -1.1971285966868087e-01 1.4299991947654064e-01 -7.3606567838715942e-02
12 3.9616115191218104e-01 -8.2973575600471777e-02 2.2840969062553673e-01
13 9.2089010152039304e-03 -1.4357807115272092e-02 -2.5374002351636657e-02
14 -1.4164933289091716e-01 4.7606633868259293e-02 -3.6053447515452981e-02
15 5.0466515663197861e-02 -7.5407233516649854e-03 -1.3717507875786389e-01
16 -4.9282386378155150e-02 -1.0120792510703974e-01 6.0585078104901109e-02
17 -4.0162649553783158e-01 8.9288816584113617e-01 -7.5654097850534352e-01
18 -6.2166126605120312e-03 4.8017772312820972e-01 -3.5714456173358294e-01
19 1.2477034771840437e-02 -2.6997050692373975e-01 3.6280081675592402e-01
20 -8.0743209253462581e-02 -1.9332415162158362e-01 2.4973921501054613e-01
21 5.1979772871987143e-02 3.6464922171365610e-01 -5.0824928062082519e-01
22 1.9787748090259981e-02 -1.1037985730200084e-01 3.2157468867319638e-01
23 -1.3498574986299636e-01 -1.9274302053604020e-01 2.6311576355618921e-01
24 -7.5570051489166040e-02 6.3995557872087350e-01 -3.3757635738253905e-01
25 2.9520715443940637e-02 -2.8218957231969999e-01 1.2674950009258862e-01
26 -3.0757842125759015e-02 -3.8997146868550769e-01 1.3123703696619110e-01
27 -1.8994396856382390e-01 7.0415663122604488e-01 -2.5223088765765900e-01
28 1.7757264890985036e-01 -3.4548880985210345e-01 1.7971077337889108e-01
29 6.9335205947368736e-02 -3.6053264084304387e-01 6.9648738106139821e-02
...

93
unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml Normal file
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@ -0,0 +1,93 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 16:22:39 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/class2/soft
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/class2/soft 4.0 2.5 8.0
pair_coeff: ! |
1 1 0.02 2.5 0.64
2 2 0.005 1.0 0.64
2 4 0.005 0.5 0.64
3 3 0.02 3.2 0.64
4 4 0.015 3.1 0.64
5 5 0.015 3.1 0.64
extract: ! |
epsilon 2
sigma 2
lambda 2
natoms: 29
init_vdwl: -0.0279568869346605
init_coul: 0
init_stress: ! |-
-2.3558296880624573e-02 -3.1200547290628957e-02 -1.9188671794609813e-02 3.4329076865322054e-03 4.7001698327135471e-03 3.7471627607295757e-03
init_forces: ! |2
1 2.9473075631550882e-03 -1.6255700663301358e-03 -5.2078154667030906e-04
2 4.0489030919855114e-05 -1.4269144053835934e-04 3.9025585349759400e-07
3 2.5758045073252263e-04 4.6086031362977455e-04 6.6773464139615278e-04
4 2.6422006456248031e-05 -8.0558332158881478e-05 -1.2300283965365647e-05
5 3.7611311413488783e-05 -8.4873441246067867e-05 -1.5530131125571422e-05
6 3.6095683860856084e-03 -1.7486968074908985e-03 -3.8972241885575814e-04
7 1.6446348563533234e-03 1.1579935219391674e-03 -7.5406936315700773e-04
8 -1.7878960179904802e-03 2.1084680204541484e-03 1.2022913387082842e-03
9 1.1463237890232251e-05 1.0167607479406362e-04 -2.8136850262040211e-05
10 -1.3840404917041078e-03 1.0799471876661610e-03 -1.5473762872850922e-03
11 -1.5156846998994986e-05 2.4510475528695519e-05 -6.4420831064977764e-05
12 -1.1633040841691961e-03 1.1503516490156528e-03 -3.8359142472219163e-04
13 -1.7021927298992298e-04 -4.4198928654632589e-05 4.6446059108627459e-05
14 -1.0907268128202476e-04 -1.5406433729280831e-06 1.4148437672412327e-04
15 -1.7099402826189602e-04 -5.1239208334626272e-05 -1.7925523292564315e-05
16 6.1081389200175066e-05 3.4753249449512503e-04 -6.8274711842839463e-04
17 -5.2609659924428840e-04 4.2588291959557925e-04 4.0287820827044176e-04
18 -2.1518617687082691e-03 -3.7262380141849833e-03 3.2399849104654496e-03
19 5.8594989715668837e-05 1.8209855098346695e-05 9.9027683554507213e-05
20 -8.9782508946392153e-05 -8.9301374525416910e-05 1.4413535313341869e-05
21 -9.0841708053557963e-04 1.0105630967097833e-03 9.8153414192552716e-04
22 7.2704098589308782e-05 4.9764660203691873e-05 4.6627089035048905e-05
23 -9.3407695705731599e-05 -2.5704944417954180e-05 -2.3730804039168847e-05
24 -9.4237055526872151e-04 -9.3190972590857942e-04 -1.8453045962420994e-03
25 2.2630691257975006e-05 -2.6796595925244310e-06 -5.4219388319802465e-05
26 -8.0393940672050156e-05 -4.8391396569057105e-05 -5.4841140734280125e-05
27 7.7740979900039434e-04 6.3935242647477069e-04 -4.2466184497333940e-04
28 8.3048734749811267e-05 3.1248528966866243e-05 3.0822826083793829e-05
29 -5.7532973042045847e-05 -2.7672412467805212e-06 -5.4275513300832731e-05
run_vdwl: -0.0279415055756731
run_coul: 0
run_stress: ! |-
-2.3600292753029325e-02 -3.1234050931138665e-02 -1.9247707998720477e-02 3.4602601994415398e-03 4.7405330909736755e-03 3.7183453784611869e-03
run_forces: ! |2
1 2.9461191709398626e-03 -1.6186860870491483e-03 -5.1694945479188422e-04
2 3.7466792722222388e-05 -1.4468218886644094e-04 1.3966909511272580e-06
3 2.7812682065410350e-04 4.4590913552799971e-04 6.4297819899768952e-04
4 2.4050654370892218e-05 -8.0122099814915152e-05 -1.4106363870070515e-05
5 3.7711409385897576e-05 -8.6020820506596226e-05 -1.3836806910756170e-05
6 3.6161040572478685e-03 -1.7641009232103740e-03 -3.9803999549915939e-04
7 1.6483463512744548e-03 1.1735896532072284e-03 -7.4165852183726575e-04
8 -1.8112412873781628e-03 2.1293568387560796e-03 1.2020232557053414e-03
9 1.2165248590554398e-05 1.0314413172020949e-04 -2.9748405733251166e-05
10 -1.3878814217341794e-03 1.0879706557175700e-03 -1.5462313770384457e-03
11 -1.1037554785516019e-05 2.5021131368802229e-05 -6.3131363381438603e-05
12 -1.1725161490596422e-03 1.1384318353601138e-03 -3.8599172950790680e-04
13 -1.6975841674364453e-04 -4.6039739151595695e-05 4.7451253324091769e-05
14 -1.1134529086303964e-04 -4.8074818305833470e-06 1.3832458683156625e-04
15 -1.6952425285043099e-04 -4.2877320396484933e-05 -1.4773108759162220e-05
16 6.7683902185082333e-05 3.4097779564949937e-04 -6.7940593957424556e-04
17 -5.1814120369824670e-04 4.2027922253817785e-04 4.0213091794390996e-04
18 -2.1575585922524914e-03 -3.7329276272613015e-03 3.2518676518168339e-03
19 5.0502840332106572e-05 1.1303158602344533e-05 9.8730624731965594e-05
20 -7.9576904730036045e-05 -8.0665940949843258e-05 1.5122535874939930e-05
21 -9.1010799612846591e-04 1.0159537501040340e-03 9.8400919688341072e-04
22 7.0646668921940504e-05 4.8270837688354870e-05 4.5452488640379622e-05
23 -9.1426907720905685e-05 -2.4058421983277910e-05 -2.2344225963570847e-05
24 -9.4400600934426814e-04 -9.3196178272884574e-04 -1.8471362495367906e-03
25 2.5888590079299666e-05 1.0168705295242309e-06 -5.1182885649010081e-05
26 -8.3683807999153389e-05 -5.1555698330583508e-05 -5.7697602296658660e-05
27 7.7778199020865526e-04 6.3924465276693704e-04 -4.2417803977789494e-04
28 8.4537818527806631e-05 3.1881437318165007e-05 3.2032875559797422e-05
29 -5.9326520152563993e-05 -3.8449747750497481e-06 -5.5108207133542701e-05
...

94
unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml Normal file
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@ -0,0 +1,94 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 16:15:05 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cut/coul/cut/soft
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/cut/coul/cut/soft 4.0 2.5 6.4 8.0
pair_coeff: ! |
1 1 0.02 2.5 0.64
2 2 0.005 1.0 0.64
2 4 0.005 0.5 0.64
3 3 0.02 3.2 0.64
4 4 0.015 3.1 0.64
5 5 0.015 3.1 0.64
extract: ! |
epsilon 2
sigma 2
lambda 2
cut_coul 0
natoms: 29
init_vdwl: 0.0869868307797999
init_coul: -16.721880512059
init_stress: ! |-
-1.0613573795549203e+00 -3.8839205137835902e+00 -5.5134910841142846e+00 7.5801818987704728e-01 -4.5644823344739416e-01 4.8871441509553137e-02
init_forces: ! |2
1 1.3301449452185465e-01 -1.0655197491427448e-01 3.0067616789804325e-01
2 2.4667817836002159e-01 -1.6790770289694051e-01 -5.1256488740868278e-01
3 -7.5491502745029682e-03 7.2105583284790631e-03 1.3188341267198700e-02
4 -4.3150767873698925e-03 -6.8536496606041407e-03 -5.6663663037660982e-02
5 -6.0423179280680916e-02 6.1083090087391920e-02 -1.0920315921668991e-03
6 1.6550266524104881e-01 -3.6904989434000041e-01 -1.2540485919012140e-01
7 -3.4880846593007553e-02 3.7777080088750636e-02 2.5038812099526375e-01
8 -2.3586022374717203e-01 4.4275889608408880e-01 5.7118091154704148e-02
9 2.7651364211263241e-01 -6.2867220051208328e-01 4.9240063377232079e-01
10 -2.3350810988213653e-02 2.7224677829616142e-02 -3.4013520354698040e-02
11 -1.2509208145665296e-01 1.4033844392410574e-01 -6.8104764936649645e-02
12 4.6777417858309556e-01 -1.0827515107210416e-01 1.8267966210204112e-01
13 -2.8307440290696897e-02 -2.4491430410129817e-02 6.4494114072639122e-03
14 -1.6375953775323787e-01 5.5064007515157123e-02 -3.5025349297420350e-02
15 3.0147433796891054e-02 1.2086358887115671e-02 -1.1561719947098127e-01
16 -4.9860240119952083e-02 -1.2140633359484271e-01 7.9673514139239524e-02
17 -4.1367013823156096e-01 8.6023245236899437e-01 -7.6238198162901716e-01
18 1.4743239696176103e-01 7.0816952411423151e-01 -4.5392462688042062e-01
19 -1.4060759222800723e-01 -4.5401137506458245e-01 2.2074810268978753e-01
20 -8.1709436622194931e-02 4.5390287460576370e-02 1.8488185099146931e-01
21 8.1827535546651786e-02 -1.9415330808316492e-01 -5.1885885171043933e-01
22 -9.7673967367890718e-02 1.5455840468962617e-01 2.8924600008297519e-01
23 -5.9372370218819318e-02 -1.7529518275878075e-01 3.0673265127894611e-01
24 -1.5065519915041178e-01 5.0634472366755789e-01 2.4586148490100962e-01
25 -2.5246557004812709e-03 -2.3877422496293441e-01 8.9799760942697704e-02
26 1.7957561632082175e-02 -4.0515259141354909e-01 -1.3173207377587212e-01
27 -2.7476246020103456e-01 6.0493120625631469e-01 -2.9064786520929453e-01
28 1.4347513760734865e-01 -4.0704325460185131e-01 1.7976862032283397e-01
29 2.4405118264850023e-01 -2.5553143701616343e-01 2.0641926054763102e-01
run_vdwl: 0.0864716901746354
run_coul: -17.6587395670533
run_stress: ! |-
-1.2310312129721028e+00 -4.5583725028040067e+00 -5.5364023232766897e+00 4.4511499980738989e-01 -3.8421601156790053e-01 2.7245801051758678e-01
run_forces: ! |2
1 1.3377812535034600e-01 -1.0924552244195854e-01 3.0239582004374232e-01
2 1.9460749443182726e-01 -2.6531388283407620e-01 -4.7746130828464767e-01
3 -7.3347251089237678e-03 6.7726180164356786e-03 1.3105788420142546e-02
4 -2.4720968172563737e-03 -6.6869065041733379e-03 -5.7765308408484296e-02
5 -5.9754628828893659e-02 6.1630076614972391e-02 -2.7107215069287413e-03
6 1.6177650967868279e-01 -3.6344034648305823e-01 -1.2604556810786538e-01
7 -3.2239571524180818e-02 3.0913302936171783e-02 2.4534996491066566e-01
8 -2.2676583476715423e-01 4.3995105114930455e-01 6.3973199849776202e-02
9 2.7319683986147475e-01 -6.3675023590992430e-01 4.9490604677475736e-01
10 -2.4007119482593237e-02 2.7432938158340029e-02 -3.5492353767146795e-02
11 -1.2539511829806502e-01 1.4171637355869635e-01 -6.7569520102284536e-02
12 4.6905278568502473e-01 -1.0758310955374528e-01 1.8684895409281049e-01
13 -2.9697664050240720e-02 -2.4665398443543356e-02 5.0886376051148818e-03
14 -1.6454344876677607e-01 5.6073213873294614e-02 -3.4014308973892751e-02
15 3.1922038230522476e-02 9.8295314721195057e-03 -1.1966470952487746e-01
16 -5.2189856602250576e-02 -1.2154014338234553e-01 7.3781930151778169e-02
17 -4.1368004335324016e-01 8.7196340075264467e-01 -7.6220547504382663e-01
18 1.3959047510496031e-01 7.0273728786051104e-01 -4.2880450213821364e-01
19 -1.2073764490270647e-01 -4.4273905993924212e-01 2.2727648381069462e-01
20 -9.1024270602754434e-02 4.1820961074671939e-02 1.5737208729124524e-01
21 8.4018567420766091e-02 -2.1919260947637767e-01 -5.0638967445418503e-01
22 -8.4808406581946549e-02 1.7222319120223384e-01 2.8644210773617212e-01
23 -7.3803722181464818e-02 -1.7123414848426477e-01 2.9603622690956416e-01
24 -1.5687511678945418e-01 5.0269183876489443e-01 2.4272556319363958e-01
25 8.7949907645514802e-03 -2.3291170111515980e-01 9.9768489166636165e-02
26 1.5326708047237462e-02 -4.0392869905991208e-01 -1.3631522337860857e-01
27 -2.8313881941350294e-01 6.0861991277426597e-01 -2.7516392301985793e-01
28 1.9217325598129187e-01 -3.1106027014648929e-01 1.3846948667801418e-01
29 2.4423029751471897e-01 -2.5808366443428632e-01 1.9606181007606516e-01
...

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

@ -0,0 +1,99 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 16:17:39 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/cut/coul/long/soft
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: lj/cut/coul/long/soft 4.0 2.5 6.4 8.0
pair_coeff: ! |
1 1 0.02 2.5 0.64
2 2 0.005 1.0 0.64
2 4 0.005 0.5 0.64
3 3 0.02 3.2 0.64
4 4 0.015 3.1 0.64
5 5 0.015 3.1 0.64
extract: ! |
epsilon 2
sigma 2
lambda 2
cut_coul 0
natoms: 29
init_vdwl: 0.0869868307797999
init_coul: 26.4864428259304
init_stress: ! |-
-9.1249731153318292e-01 -4.3877814604377434e+00 -3.1965493449598563e+00 1.5303690111499872e+00 -2.6633522920029479e-01 1.1862474435756334e+00
init_forces: ! |2
1 2.4618266047458193e-01 -1.5940382283204185e-01 2.4155558227003238e-01
2 1.2587373850932029e-01 -3.1086105734708708e-01 -3.9047324262793526e-01
3 -3.0916873457587156e-03 3.9271403557591400e-03 9.9651765169532485e-03
4 -2.3426637135086047e-02 -8.1547099824937227e-05 -4.5622030716267553e-02
5 -8.2707462633545364e-02 6.6423051063919034e-02 1.2920676385370332e-03
6 1.4499775649930524e-01 -4.4588100280615017e-01 -1.8013970031681140e-01
7 -2.3245247559378984e-02 8.6094350835233757e-02 3.3413715941578892e-01
8 -2.3952197666733896e-01 5.2904463738824992e-01 1.2080573263293189e-01
9 2.5060076718488522e-01 -6.7492899232646697e-01 4.2045820528378786e-01
10 -2.3681443555748527e-02 3.2832366908848915e-02 -4.4683735351083630e-02
11 -1.1855812995113742e-01 1.3615969534588498e-01 -8.0561752772585357e-02
12 4.1602792670751687e-01 -8.3263145109828740e-02 2.1991194176357087e-01
13 1.6047767336155483e-02 -1.6635876713420081e-02 -2.4824906607395784e-02
14 -1.4256154796361231e-01 4.6258233384598231e-02 -4.3302042420722817e-02
15 4.7739057339461530e-02 1.9471508707134214e-03 -1.3072877777230024e-01
16 -3.9283342548712775e-02 -1.1040439854455730e-01 5.6699486568109955e-02
17 -3.9061378850130118e-01 8.5797065624286728e-01 -7.0932578071344110e-01
18 8.5212146330866934e-03 4.8420593893541936e-01 -3.4873254041374008e-01
19 -2.1144305898188220e-02 -2.8987251174401180e-01 3.3660765973885881e-01
20 -6.3046427794922519e-02 -1.7978003010661606e-01 2.6665057939597281e-01
21 3.9374535730357089e-02 3.7046537987975325e-01 -4.8103394696804652e-01
22 -2.6958113185458635e-03 -1.2419152480994021e-01 2.9910542026273873e-01
23 -1.0100173860966864e-01 -1.8247034601884243e-01 2.5970333402276663e-01
24 -5.8835572288822330e-02 6.0639529336859066e-01 -3.1554602852243341e-01
25 3.3443695220869429e-04 -2.7759220302422605e-01 9.7548995925899690e-02
26 -2.0747595243037077e-02 -3.6446483968192489e-01 1.3298520952659346e-01
27 -1.7556081111367022e-01 6.6578706971019974e-01 -2.5207147463850749e-01
28 1.5472943489635349e-01 -3.3071284636771298e-01 1.7192732481352638e-01
29 7.9294229865242635e-02 -3.3696681975738607e-01 7.7692084065202061e-02
run_vdwl: 0.0864714816774496
run_coul: 26.3541936197395
run_stress: ! |-
-9.5943500509065494e-01 -4.3931838814803301e+00 -3.1566818906460279e+00 1.5039013339900946e+00 -3.0365435646198807e-01 1.1566928612390874e+00
run_forces: ! |2
1 2.4523107562386903e-01 -1.6078569028728237e-01 2.3888244638374972e-01
2 1.1736624438051382e-01 -3.1162685052999267e-01 -3.8761966142324977e-01
3 -2.9397469229226845e-03 3.4449773659216186e-03 9.6382943011141982e-03
4 -2.1733581870825226e-02 9.5402178044510307e-05 -4.6004841478389714e-02
5 -8.1637510267219243e-02 6.6925991791127043e-02 8.5173798023068827e-04
6 1.4189806429437651e-01 -4.4079142217864081e-01 -1.7282595371707801e-01
7 -2.0301280063735605e-02 8.1257685497630808e-02 3.2277925971411670e-01
8 -2.3176063002636704e-01 5.2671227056062875e-01 1.2053172498561873e-01
9 2.4851503392872357e-01 -6.8279100291337380e-01 4.2797251627008076e-01
10 -2.4005564262187033e-02 3.2665494018744010e-02 -4.5205317316130401e-02
11 -1.1843278168067750e-01 1.3672928500970477e-01 -7.8857426677346534e-02
12 4.1600468540510127e-01 -8.1764456207382624e-02 2.1996745968645920e-01
13 1.4754680963957358e-02 -1.7373619613073755e-02 -2.4742031226991913e-02
14 -1.4295920510708943e-01 4.7017453379342669e-02 -4.1095731310254784e-02
15 4.9776498137740523e-02 -3.7008089405950011e-04 -1.3337066092899458e-01
16 -3.9452099323863399e-02 -1.1224129478450499e-01 5.6594683739796946e-02
17 -3.9249180832888381e-01 8.6969704011923854e-01 -7.1560967522838825e-01
18 -6.5742744649267340e-03 4.6998380753213276e-01 -3.2849033116391196e-01
19 2.9847873425093764e-03 -2.7345575965390795e-01 3.4516019021230460e-01
20 -7.0778812687921133e-02 -1.8121462217481474e-01 2.3808324070557918e-01
21 4.2629583866925107e-02 3.5412196658243855e-01 -4.7545781642782881e-01
22 1.1514494215742289e-02 -1.1066279119021936e-01 3.0020943897738017e-01
23 -1.1773303656546849e-01 -1.8142545543954808e-01 2.5204299074099740e-01
24 -6.8820300407286955e-02 6.0915783855578642e-01 -3.2115334328347539e-01
25 1.4340007371772712e-02 -2.7422588777471385e-01 1.1162318382843600e-01
26 -2.2422836566002184e-02 -3.6755159816117794e-01 1.2917531556408018e-01
27 -1.8401296920116900e-01 6.7135246775402002e-01 -2.4134247472235965e-01
28 1.6141537749494994e-01 -3.3249258592595410e-01 1.6748408084762209e-01
29 7.9625904720364071e-02 -3.4038856261611400e-01 7.0778700966832864e-02
...

92
unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml Normal file
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@ -0,0 +1,92 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 16:12:05 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cut/soft
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/cut/soft 4 6.0 8.0
pair_coeff: ! |
1 1 0.02 2.5 0.64
2 2 0.005 1.0 0.64
2 4 0.005 0.5 0.64
3 3 0.02 3.2 0.64
4 4 0.015 3.1 0.64
5 5 0.015 3.1 0.64
extract: ! |
epsilon 2
sigma 2
natoms: 29
init_vdwl: -0.0428396313094945
init_coul: 0
init_stress: ! |-
-3.7150294178485088e-02 -4.4269784260765020e-02 -3.3385877908707000e-02 3.9789543272128278e-03 1.2200860941829079e-02 5.0820551468292834e-03
init_forces: ! |2
1 4.9224162524551477e-03 2.8291375761555464e-04 6.2921883367334115e-04
2 1.7272698038469888e-05 -1.1415851814696374e-03 -5.2312656177721988e-06
3 1.4264025019128102e-03 1.0670241246148614e-03 8.8823185996196792e-04
4 -1.5351582371946068e-04 -6.6464966374252938e-04 -5.2747022361288671e-04
5 4.2651282018340729e-04 -1.7751836672482975e-03 9.8138832433461003e-05
6 4.3197974448043411e-03 -1.3553385964794743e-03 -1.3373791140605681e-04
7 4.3589904051316976e-04 9.2466450350160115e-04 -1.6552397633194191e-03
8 -2.1083557855005497e-03 3.6409278802919209e-03 -9.8323436709351090e-04
9 -1.1703129917679830e-04 4.1134378010949257e-04 -9.7055655087463846e-04
10 8.6106886415306702e-04 1.4154833814180021e-03 -1.2696443501403409e-03
11 3.2589582731943652e-04 5.0580076521930631e-05 -1.0017587887941793e-04
12 -7.1123025510864578e-04 1.0007821424977271e-03 2.3552928880589524e-04
13 -8.4725202507300612e-04 -5.5420138607068046e-04 4.7878510903822562e-04
14 -1.3737975460143903e-03 -1.5855292841502049e-04 1.2088359918586715e-03
15 -1.3520114228393171e-03 -1.8662678991490016e-04 2.9161125371913917e-04
16 -4.0093144958594642e-04 8.2601667166526827e-04 -1.4339054243482222e-03
17 -6.6674449131672443e-04 3.0050765302101507e-04 8.3850599216460841e-04
18 -2.7837913646803583e-03 -5.0375159218276058e-03 4.5434665115820254e-03
19 4.6855856198187366e-05 -4.5245890977836599e-05 2.8737799426088435e-04
20 -1.5950612939602811e-04 -1.6443955238598627e-04 6.3034524618327722e-05
21 -1.5545638660773022e-03 1.7249552099503390e-03 1.7682539203786847e-03
22 3.5872282225024178e-05 7.4026897323901746e-05 -9.8287608927810396e-06
23 -6.1795224018303338e-05 3.0466099928041098e-05 -4.9779152596896726e-05
24 -1.3080854318081583e-03 -1.5329920425676952e-03 -2.6335396655026966e-03
25 -3.7697708475401746e-04 -1.9022048335981935e-04 -7.2640697457896264e-04
26 -9.2571330695605020e-05 1.3904158824119836e-06 -1.1513624972069054e-04
27 1.1801272518921629e-03 8.4343877491515880e-04 -6.0291518540734278e-04
28 5.0297112779360527e-05 9.5876022121673079e-05 -2.0039893686618438e-05
29 1.9742577290027754e-05 1.1615471308058326e-04 -9.4148494816978075e-05
run_vdwl: -0.0427945069849374
run_coul: 0
run_stress: ! |-
-3.7077026602753520e-02 -4.4304571891824726e-02 -3.3438830487491980e-02 4.0619773242517527e-03 1.2107484872063253e-02 5.0087996826964397e-03
run_forces: ! |2
1 4.8779602458416489e-03 2.4167235416423243e-04 5.8194904228117369e-04
2 3.8219046216389241e-06 -1.1278571464746119e-03 -5.3194108737420112e-06
3 1.4420451326719666e-03 1.0789598971605156e-03 8.6688922192258515e-04
4 -1.1974684890799616e-04 -6.3663796799752221e-04 -5.0434813898866634e-04
5 4.1926845981048714e-04 -1.7686339999561645e-03 1.0539619591224379e-04
6 4.3576972844038084e-03 -1.3882149719460883e-03 -1.3616194080329750e-04
7 4.5212058755108350e-04 9.3883355301563895e-04 -1.6310591540156755e-03
8 -2.2302146046123414e-03 3.5790324521175637e-03 -9.7121760766989782e-04
9 -1.0550533635039201e-04 4.0156054939886621e-04 -9.5829490460631883e-04
10 8.5916672576631214e-04 1.4337462634341999e-03 -1.2745681621108272e-03
11 3.2696648572825849e-04 6.3517034152612753e-05 -1.0047641759833470e-04
12 -7.4690432551832698e-04 9.7559633855103531e-04 2.3309081974175655e-04
13 -8.1087278313617030e-04 -5.4431538064706191e-04 4.6238493027678620e-04
14 -1.3616269035648270e-03 -1.6114550030841903e-04 1.1930419316555066e-03
15 -1.2988356048942603e-03 -1.3783875198096138e-04 2.7166385519536635e-04
16 -4.0216418867975449e-04 8.2820608601573767e-04 -1.4197354103451449e-03
17 -6.5426067848996087e-04 2.9465377932046420e-04 8.4324801540805201e-04
18 -2.7890073788538919e-03 -5.0435458655068259e-03 4.5580195167431404e-03
19 3.3464587924712261e-05 -5.7671397258467865e-05 2.9174099395921818e-04
20 -1.4410679478107482e-04 -1.5109108725904223e-04 6.3206967430658374e-05
21 -1.5562595549768990e-03 1.7392533542833746e-03 1.7660916000341450e-03
22 3.3036353864837681e-05 7.1080653361986140e-05 -7.6107800450805168e-06
23 -6.1088350185363964e-05 2.9256205868140015e-05 -4.5685106771347217e-05
24 -1.3147368971916822e-03 -1.5225200528371987e-03 -2.6445898558296044e-03
25 -3.5875110481443001e-04 -1.8006883640044865e-04 -7.0409438339007896e-04
26 -1.0135572040521528e-04 -9.8728435343067203e-06 -1.1820795924276317e-04
27 1.1809009905794216e-03 8.4667862926581135e-04 -6.0614495192442251e-04
28 5.4684599143430459e-05 9.5202149420063522e-05 -1.5520338657392948e-05
29 1.4303717454981147e-05 1.1216450257687707e-04 -9.3688567688039523e-05
...

106
unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml Normal file
View File

@ -0,0 +1,106 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 16:19:13 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair lj/cut/tip4p/long/soft
kspace pppm/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/tip4p 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/cut/tip4p/long/soft 5 2 5 1 0.15 4.0 2.5 6.4 10.0
pair_coeff: ! |
1 1 0.02 2.5 0.64
2 2 0.0 1.0 0.64
2 4 0.005 0.5 0.64
3 3 0.02 3.2 0.64
4 4 0.015 3.1 0.64
5 5 0.015 3.1 0.64
extract: ! |
epsilon 2
sigma 2
lambda 2
cut_coul 0
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 0.0532418429363291
init_coul: 25.1120046635773
init_stress: ! |-
-1.1823845649927931e+00 -4.2392955721273395e+00 -3.0504224276732574e+00 1.3375722516580166e+00 -4.6999744312072966e-01 1.0363313128899019e+00
init_forces: ! |2
1 2.2512096861770253e-01 -1.8740688078761694e-01 2.2052104900950886e-01
2 1.3173879266315808e-01 -3.0359264792129725e-01 -3.7090396697507122e-01
3 -1.0124603249607161e-02 3.5759536187944005e-03 1.1914742158738412e-02
4 -1.6174724330874829e-02 5.7365694343645306e-04 -3.9211679509312800e-02
5 -8.0384042907259701e-02 7.5435110635929878e-02 -6.5961708013806486e-03
6 1.3845160760155500e-01 -4.4881943529922014e-01 -1.7623589680851853e-01
7 -2.0701399583871505e-02 8.6382491102116030e-02 3.3190977616586281e-01
8 -2.2522995294845549e-01 5.3080940562691481e-01 1.1939264212236009e-01
9 2.4031945302819147e-01 -6.8341582181422422e-01 4.1191614908293128e-01
10 -2.8862978640523868e-02 3.0952590892756097e-02 -4.7641493042652042e-02
11 -1.2380846128110251e-01 1.4508525874750464e-01 -7.3513647803193471e-02
12 4.2350540832056610e-01 -8.8245613455054633e-02 2.1714097156647225e-01
13 1.1089241136062949e-02 -6.7703554742952910e-03 -2.6252357900869543e-02
14 -1.3915725295918299e-01 4.7623575951359652e-02 -4.0720822445464842e-02
15 4.7691737741476760e-02 -2.8484486688170035e-03 -1.3331698904199077e-01
16 -6.5720839951842080e-02 -9.5720083669349740e-02 8.3404349975140860e-02
17 -3.6848559949347010e-01 8.6366272148906253e-01 -7.1321686785098026e-01
18 8.3610843147371369e-03 4.8341177598296525e-01 -3.5186167592372880e-01
19 -2.0989444325957580e-02 -2.8996329236732543e-01 3.3842448506500600e-01
20 -6.2897495577854026e-02 -1.8216250555647226e-01 2.6861492030483108e-01
21 2.6667761816071455e-02 2.4610772454403823e-01 -3.1483931015868893e-01
22 1.0695109869553227e-01 -2.8187422421879341e-02 2.4837146666322471e-01
23 -1.8131317693295523e-01 -1.7012181853891384e-01 1.2626515451131032e-01
24 -2.2408122810289834e-02 4.0182710900117258e-01 -1.9972843596474568e-01
25 7.2496306885383888e-02 -1.2398014854290455e-01 8.9356605678754406e-02
26 -1.1843155896821461e-01 -3.0524787880164289e-01 3.2179839155708233e-02
27 -1.2560375316578029e-01 4.3585239984075247e-01 -1.6791098393172349e-01
28 2.1929824730708886e-01 -1.8521499231588329e-01 1.7256183204536221e-01
29 -4.1398301000284597e-02 -2.4960242874190633e-01 -1.0023685346890519e-02
run_vdwl: 0.0528000604213919
run_coul: 25.020401368015
run_stress: ! |-
-1.2152682106213510e+00 -4.2383992440977636e+00 -3.0137001241100956e+00 1.3161599582310535e+00 -5.0255833152626950e-01 1.0102620792386101e+00
run_forces: ! |2
1 2.2521603387743647e-01 -1.8768935702268316e-01 2.1886000788395826e-01
2 1.2340816471539112e-01 -3.0369376464518449e-01 -3.6875522119889853e-01
3 -9.9864462701352245e-03 2.9690554208496008e-03 1.1524202877801546e-02
4 -1.4728603073137763e-02 6.2827922080486195e-04 -3.9702747729673617e-02
5 -7.9292408907535597e-02 7.5862894949764198e-02 -7.0207335780499598e-03
6 1.3538119212001773e-01 -4.4364841265574684e-01 -1.6906101357078565e-01
7 -1.7710564831626134e-02 8.1461218390717835e-02 3.2061074065082196e-01
8 -2.1733155328519646e-01 5.2862513141878864e-01 1.1907694319246311e-01
9 2.3839745632641282e-01 -6.9119717534365765e-01 4.1971468039517601e-01
10 -2.9204353950307196e-02 3.0734531326734569e-02 -4.8221384800030243e-02
11 -1.2363687190505000e-01 1.4559085646736353e-01 -7.1753737579386037e-02
12 4.2351996560435773e-01 -8.6898582839451829e-02 2.1697353561224830e-01
13 9.6748041071259908e-03 -7.6716592550597216e-03 -2.5991964832502584e-02
14 -1.3960825609450481e-01 4.8558116820824400e-02 -3.8385674416581701e-02
15 4.9534988628362961e-02 -5.3091041865985103e-03 -1.3593867154429479e-01
16 -6.5198253620668667e-02 -9.7876170924149325e-02 8.2979949003467765e-02
17 -3.7104646597329349e-01 8.7500032779300763e-01 -7.1960058607560573e-01
18 -6.6967730021862118e-03 4.6923953918731032e-01 -3.3146459455844518e-01
19 3.1353838600166276e-03 -2.7351794216199476e-01 3.4689711564813464e-01
20 -7.0674586855426783e-02 -1.8364790640371656e-01 2.3996414120374035e-01
21 2.7268030087815295e-02 2.3399931058463413e-01 -3.0605349636359641e-01
22 1.1864259704565838e-01 -1.9118895956294703e-02 2.4611128870225038e-01
23 -1.9316245289829134e-01 -1.6826372577694942e-01 1.1892678284838995e-01
24 -2.8255860984460084e-02 3.9814298046803465e-01 -2.0115633039130043e-01
25 7.9352259442701759e-02 -1.1812225604002058e-01 9.9162084213316751e-02
26 -1.1769705717312680e-01 -3.0474249942492926e-01 2.7843846870852451e-02
27 -1.3066130483271576e-01 4.3788740168428864e-01 -1.6027445220157291e-01
28 2.2238377862636136e-01 -1.8583567315176039e-01 1.6966056472713356e-01
29 -4.1022840783995984e-02 -2.5146651794492630e-01 -1.4925274989030790e-02
...

102
unittest/force-styles/tests/mol-pair-morse_soft.yaml Normal file
View File

@ -0,0 +1,102 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 16:27:40 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair morse/soft
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
pair_style: morse/soft 4 0.9 8.0
pair_coeff: ! |
1 1 0.0202798941614106 2.78203488021395 2.725417159299 0.5
1 2 0.0101167811264648 3.9793050302425 1.90749569018897 0.6
1 3 0.0202934330695928 2.43948720203264 3.10711749999622 0.7
1 4 0.0175731334238374 2.48316585521317 3.05258880102438 0.2
1 5 0.0175731334238374 2.48316585521317 3.05258880102438 0.7
2 2 0.00503064360487288 6.98433077606902 1.08960295117864 0.56
2 3 0.0101296013842819 3.31380153807866 2.28919067558352 0.82
2 4 0.00497405122588691 14.0508902925745 0.544416409093563 0.02
2 5 0.00877114211614446 3.39491256196178 2.23466262511073 0.41
3 3 0.0203039874239943 2.17204344301477 3.48881895084762 0.
3 4 0.0175825321440736 2.20660439192238 3.43428999287994 0.37
3 5 0.0175825321440736 2.20660439192238 3.43428999287994 0.19
4 4 0.0152259201379927 2.24227873774009 3.37976131582396 0.64
4 5 0.0152259201379927 2.24227873774009 3.37976131582396 0.92
5 5 0.0152259201379927 2.24227873774009 3.37976131582396 0.44
extract: ! |
d0 2
r0 2
alpha 2
lambda 2
natoms: 29
init_vdwl: 22.1281115977958
init_coul: 0
init_stress: ! |2-
4.5926112155551856e+01 5.4756275485445414e+01 4.8287460684927090e+01 -1.3317697661246999e+01 6.1781819397222284e+00 5.9706361032569844e-01
init_forces: ! |2
1 -6.3642875490788606e+00 5.5897137517893798e+00 1.8780543231433221e+01
2 1.1436746208072897e+01 9.4101156669970507e+00 -1.3460905092771489e+01
3 -4.5422364153954842e+00 -1.3998876050972765e+01 -5.5488205902103314e+00
4 -7.2848186696926676e-01 1.5317937428405964e-01 -5.2340779661988290e-01
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