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Merge branch 'master' into gpu-unittest

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# Conflicts:
#	unittest/force-styles/test_pair_style.cpp
#	unittest/force-styles/tests/angle-cosine_periodic.yaml
#	unittest/force-styles/tests/mol-pair-born.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_long.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
#	unittest/force-styles/tests/mol-pair-morse.yaml
#	unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
This commit is contained in:
Axel Kohlmeyer
2021-04-06 14:45:06 -04:00
parent 232611c184 00e4bdb2b7
commit 190a689354
639 changed files with 18575 additions and 11398 deletions
Download Patch File Download Diff File Expand all files Collapse all files

86
unittest/force-styles/tests/dihedral-table_cut_linear.yaml Normal file
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---
lammps_version: 10 Mar 2021
date_generated: Tue Mar 23 08:05:02 202
epsilon: 1e-14
prerequisites: ! |
atom full
dihedral table/cut
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
dihedral_style: table/cut linear 3600
dihedral_coeff: ! |
1 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
2 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
3 aat 0.50 175 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
4 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
5 aat 0.25 170 175 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
extract: ! ""
natoms: 29
init_energy: 552.225725624496
init_stress: ! |-
-7.4008882268909986e+01 1.3648518393804071e+02 -6.2476301669130748e+01 3.4620215707793108e+01 1.3017899329318067e+02 1.9706621502063012e+02
init_forces: ! |2
1 -8.1198888996808620e+01 7.1073378215839497e+01 -1.1918247546822441e+02
2 3.8575810899979956e+01 -1.9920126773772417e+01 1.8847596663648414e+01
3 1.0913741754895571e+02 -7.1292512160682776e+01 7.5572753355603993e+01
4 -4.7848742793736733e+01 -7.5245295675494663e+00 6.4464643610526949e+01
5 -1.5539692023725792e+01 5.7172364237479494e+00 -1.3226941634858840e+00
6 -1.1355716924924745e+02 -8.6143836335725510e+01 -5.7299648623432482e+00
7 4.1372375526613887e+01 4.5139121695653614e+01 -7.4310043691848229e+00
8 2.1399043677828325e+02 1.8625470581545247e+02 -3.3675100353189755e+00
9 5.2653582674682809e+01 5.6583201775589529e+01 -2.5669664860295835e+01
10 -4.7984520275438535e+02 -5.1382692638722949e+02 -1.3749287390453020e+02
11 1.6539670687119863e+02 1.4091972117987351e+02 -1.2657881071783035e+02
12 3.4200742496423310e+01 1.2794076077133660e+02 2.3610219433759886e+02
13 1.8270592580559917e+00 4.1997746033241778e+00 8.8146411631557697e+00
14 1.8694466162959706e+01 -2.6013807510038696e+01 -9.2498849040619788e+00
15 -6.2869548680867373e+00 2.1284514172388507e+00 -6.4318098210331209e+00
16 -1.0694908795819050e+02 -5.9251517113768401e+01 1.0405679351593225e+01
17 1.7537714042702788e+02 1.4401690395071051e+02 2.8249184624181581e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 549.782031215547
run_stress: ! |-
-7.5056949042919044e+01 1.3698944188847955e+02 -6.1932492845560127e+01 3.3581673544215263e+01 1.2888596290133776e+02 1.9565093507759894e+02
run_forces: ! |2
1 -8.1850261118769851e+01 7.1565857666082792e+01 -1.1998194154132169e+02
2 3.8942730288029111e+01 -2.0139091742218607e+01 1.9096837462073495e+01
3 1.0933304895917627e+02 -7.1974713700542679e+01 7.7222647280784500e+01
4 -4.7578796179763913e+01 -7.4260553823873163e+00 6.4056709071407184e+01
5 -1.5573770424692153e+01 5.7360778752676689e+00 -1.3292716784107659e+00
6 -1.1205401245818740e+02 -8.3930835846975214e+01 -6.4629873083122060e+00
7 4.1368235883807785e+01 4.5098977123947911e+01 -7.4207495093494247e+00
8 2.1112963982593271e+02 1.8319846795829790e+02 -4.5077247269703236e+00
9 5.2596180125216748e+01 5.6303309547815658e+01 -2.5556604563933746e+01
10 -4.8079664429997507e+02 -5.1197713825609452e+02 -1.3418905325289452e+02
11 1.6804796981040414e+02 1.4157399298542791e+02 -1.2667138198231208e+02
12 3.3945852325507303e+01 1.2661718822016165e+02 2.3437614824953252e+02
13 1.8225699822433148e+00 4.1983174055270061e+00 8.8273571873798709e+00
14 1.8256498023781354e+01 -2.5354302062650923e+01 -8.9739201991677255e+00
15 -6.2761226111239754e+00 2.1261045368019413e+00 -6.4368032911012207e+00
16 -1.0841619930894663e+02 -6.1089982213467948e+01 9.6877249595793860e+00
17 1.7710308117736014e+02 1.4547382588500676e+02 2.8263013843016775e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...

86
unittest/force-styles/tests/dihedral-table_cut_spline.yaml Normal file
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---
lammps_version: 10 Mar 2021
date_generated: Tue Mar 23 08:06:45 202
epsilon: 1e-14
prerequisites: ! |
atom full
dihedral table/cut
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
dihedral_style: table/cut spline 3600
dihedral_coeff: ! |
1 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
2 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
3 aat 0.50 175 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
4 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
5 aat 0.25 170 175 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
extract: ! ""
natoms: 29
init_energy: 552.218725263499
init_stress: ! |-
-7.4019824552159534e+01 1.3649499111894895e+02 -6.2475166566789284e+01 3.4617375151088808e+01 1.3019745657214429e+02 1.9709007795400348e+02
init_forces: ! |2
1 -8.1213286444115909e+01 7.1080525227994045e+01 -1.1918872501604099e+02
2 3.8585732128399350e+01 -1.9925249987601369e+01 1.8852444035804549e+01
3 1.0914957240045973e+02 -7.1293677289031876e+01 7.5564572526931997e+01
4 -4.7856039321211888e+01 -7.5256880640368262e+00 6.4474469548287303e+01
5 -1.5540068306011690e+01 5.7173997377718440e+00 -1.3227187051350375e+00
6 -1.1356202282295826e+02 -8.6148464023143134e+01 -5.7287967059654719e+00
7 4.1373182001548223e+01 4.5140001882310173e+01 -7.4311492797065428e+00
8 2.1400860040790070e+02 1.8627156816363441e+02 -3.3695416437372394e+00
9 5.2656207239745335e+01 5.6586006420025306e+01 -2.5670940543260770e+01
10 -4.7989294342864497e+02 -5.1388484267202580e+02 -1.3749831844924219e+02
11 1.6541995228367492e+02 1.4093778373411678e+02 -1.2659553837843652e+02
12 3.4200230035629019e+01 1.2795430859179336e+02 2.3612094879489862e+02
13 1.8271828366360419e+00 4.2000586675545639e+00 8.8152373675940172e+00
14 1.8695088969660507e+01 -2.6014674160815950e+01 -9.2501930642549315e+00
15 -6.2873518284233292e+00 2.1285858083405422e+00 -6.4322159275576647e+00
16 -1.0696654386912348e+02 -5.9261377200437906e+01 1.0407194734343612e+01
17 1.7540250771683571e+02 1.4403773516355190e+02 2.8253270705477313e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 549.770211120194
run_stress: ! |-
-7.5054671721636595e+01 1.3699895801893166e+02 -6.1944286297295179e+01 3.3587137063275613e+01 1.2891678447538322e+02 1.9568224888755336e+02
run_forces: ! |2
1 -8.1862157367941563e+01 7.1571534225465314e+01 -1.1998648925690665e+02
2 3.8950856557592253e+01 -2.0143295233943885e+01 1.9100831488650599e+01
3 1.0934424273562679e+02 -7.1974764063434151e+01 7.7213177208305225e+01
4 -4.7585717040630072e+01 -7.4272048534134285e+00 6.4066017644735453e+01
5 -1.5574231365780285e+01 5.7363230482123928e+00 -1.3292888747698781e+00
6 -1.1207625383797915e+02 -8.3953260935523502e+01 -6.4560404254467478e+00
7 4.1369305653963607e+01 4.5100137884474947e+01 -7.4209393875477607e+00
8 2.1117769556228862e+02 1.8324468258252551e+02 -4.5178766251241402e+00
9 5.2599757474211380e+01 5.6307064747883963e+01 -2.5558323416528047e+01
10 -4.8085705384233728e+02 -5.1205238742034794e+02 -1.3420522978505346e+02
11 1.6806394787511115e+02 1.4159239612328381e+02 -1.2668631632096621e+02
12 3.3951439786882119e+01 1.2663190154365350e+02 2.3440594816333368e+02
13 1.8227069769227078e+00 4.1986314416593373e+00 8.8280212719479678e+00
14 1.8256647570003278e+01 -2.5354504765353397e+01 -8.9739916559242712e+00
15 -6.2764595167862440e+00 2.1262187967343880e+00 -6.4371500960467092e+00
16 -1.0842617323615015e+02 -6.1092389588080550e+01 9.6917320121684938e+00
17 1.7712144601500279e+02 1.4548891646620359e+02 2.8265918055172548e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...

86
unittest/force-styles/tests/dihedral-table_linear.yaml Normal file
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---
lammps_version: 10 Mar 2021
date_generated: Mon Mar 22 21:19:05 202
epsilon: 1e-14
prerequisites: ! |
atom full
dihedral table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
dihedral_style: table linear 3600
dihedral_coeff: ! |
1 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
2 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
3 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
4 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
5 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
extract: ! ""
natoms: 29
init_energy: 789.184256783584
init_stress: ! |-
-1.6165501104216639e+02 -7.4114380315441565e+01 2.3576939135760787e+02 -2.3488521541598647e+02 3.4341737187983938e+02 -1.5959461001900144e+02
init_forces: ! |2
1 -2.1498835469576278e+01 4.0242705861631180e+01 -9.0007821437717382e+01
2 -8.2018888113291979e+00 4.2353656629457461e+00 -4.0073270940910781e+00
3 9.1203773212580060e+01 -1.3765900530865244e+02 8.1977349479812418e+01
4 -4.8195100042546727e+01 -8.0451084249021534e+00 6.4747111681716376e+01
5 -6.2251242080533295e+01 2.2803637398534534e+01 -5.3285420895267421e+00
6 9.1265646559106216e+01 1.3743040689865262e+02 -3.9343488033831335e+01
7 -4.7432736093120091e+01 -5.1202947877496094e+01 8.4096202947719512e+00
8 2.2566883016909227e+02 1.6219571012359663e+02 5.7664673263129927e+01
9 -2.0799357954651114e+00 5.0308583175017674e+00 -7.5442843674616533e-01
10 -4.0472227269030174e+02 -4.7265020465440665e+02 -9.9994880868353093e+01
11 3.9893735247972799e+01 2.0808487532188158e+02 -1.3663466833430391e+02
12 6.2491147091194719e+01 7.0245646325825419e+01 1.9568453298435855e+02
13 2.9232948128895806e+01 6.7196393653186874e+01 1.4103425861049234e+02
14 7.2097046578806413e+01 -1.0032480603588586e+02 -3.5673090473056490e+01
15 -1.0059127788938771e+02 3.4055222675821568e+01 -1.0290895713652986e+02
16 -9.2256978542416007e+01 -1.2565565388894508e+02 -6.3113527034307076e+01
17 1.7537714042702783e+02 1.4401690395071046e+02 2.8249184624181567e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 786.199103735512
run_stress: ! |-
-1.5979555001643004e+02 -7.4781079673606996e+01 2.3457662969003690e+02 -2.3349637150864024e+02 3.4159374485946643e+02 -1.5956254217954015e+02
run_forces: ! |2
1 -2.2291107377203105e+01 4.0666970718627333e+01 -9.0497211256380396e+01
2 -7.6875363073287559e+00 3.9737486142840055e+00 -3.7620801734312614e+00
3 9.2103819928191996e+01 -1.3743335232167533e+02 8.2431881459386020e+01
4 -4.8290666517219691e+01 -8.1170776132331781e+00 6.4779991104261541e+01
5 -6.2246983418905813e+01 2.2813785810311227e+01 -5.3751809499241965e+00
6 9.1087481738151070e+01 1.3760819705271160e+02 -3.9500650484032505e+01
7 -4.6891554381909977e+01 -5.0621074446115216e+01 8.3775716071879351e+00
8 2.2268693398316259e+02 1.5891760123847899e+02 5.7199245600838793e+01
9 -1.3435027007714808e+00 5.5949363550589339e+00 -1.0517595721340651e+00
10 -4.0565110153193677e+02 -4.7084401363160805e+02 -9.7618847422734831e+01
11 4.2251495153612957e+01 2.0872309038043886e+02 -1.3675117078222070e+02
12 6.2352820175292266e+01 6.8729440749361473e+01 1.9366789701210121e+02
13 2.9032540154457664e+01 6.7387205615336427e+01 1.4127076790322786e+02
14 7.1580926568596425e+01 -9.9385928393915108e+01 -3.5110636800452511e+01
15 -1.0011174024358218e+02 3.3796455380232061e+01 -1.0280446675457922e+02
16 -9.3357186802666320e+01 -1.2692958041908989e+02 -6.3465822450651899e+01
17 1.7677536158005910e+02 1.4511959491079591e+02 2.8210471959538260e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...

86
unittest/force-styles/tests/dihedral-table_spline.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 10 Mar 2021
date_generated: Mon Mar 22 21:19:05 202
epsilon: 1e-14
prerequisites: ! |
atom full
dihedral table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
dihedral_style: table spline 3600
dihedral_coeff: ! |
1 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
2 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
3 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
4 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
5 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
extract: ! ""
natoms: 29
init_energy: 789.17395865366
init_stress: ! |-
-1.6167160198618581e+02 -7.4120077515581954e+01 2.3579167950176785e+02 -2.3490764576822448e+02 3.4342184840668585e+02 -1.5962456212434762e+02
init_forces: ! |2
1 -2.1511698354927645e+01 4.0249060385771472e+01 -9.0013321064696271e+01
2 -8.1931699818042816e+00 4.2308633547530370e+00 -4.0030671970615401e+00
3 9.1213724085941266e+01 -1.3766351443388791e+02 8.1969246814730084e+01
4 -4.8202572709944334e+01 -8.0465316616826055e+00 6.4757081268568328e+01
5 -6.2252471687916213e+01 2.2804485237535822e+01 -5.3285277358374286e+00
6 9.1271091175285207e+01 1.3743691094855717e+02 -3.9344000146381845e+01
7 -4.7435622491834799e+01 -5.1206081227011012e+01 8.4101355534202042e+00
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9 -2.0794865262354030e+00 5.0314964866185363e+00 -7.5468527912272698e-01
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78
unittest/force-styles/tests/fix-timestep-adapt_coul.yaml Normal file
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@ -0,0 +1,78 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Mar 25 14:07:45 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix adapt
pre_commands: ! |
variable scale equal ramp(0.5,1.0)
post_commands: ! |
fix move all nve
pair_style coul/long 8.0
pair_coeff * *
kspace_style pppm 1.0e-5
fix test solute adapt 1 pair coul/long scale * * v_scale kspace v_scale scale no
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-adapt_pair.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Mar 25 14:01:17 202
epsilon: 1e-14
prerequisites: ! |
atom full
fix adapt
pre_commands: ! |
variable epsilon equal ramp(0.01,0.03)
post_commands: ! |
fix move all nve
pair_style lj/cut 8.0
pair_coeff * * 0.02 2.5
fix test solute adapt 1 pair lj/cut epsilon * * v_epsilon scale no
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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73
unittest/force-styles/tests/fix-timestep-python_move_nve.yaml Normal file
View File

@ -0,0 +1,73 @@
---
lammps_version: 10 Mar 2021
date_generated: Wed Mar 24 18:57:26 202
epsilon: 9e-12
prerequisites: ! |
atom full
fix python/move
pre_commands: ! ""
post_commands: ! |
fix test all python/move py_nve.NVE
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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29 6.4110631534401762e-04 3.1273432719593867e-03 3.7253671105656715e-03
...

3621
unittest/force-styles/tests/harmonic_dihedral.txt Normal file
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158
unittest/force-styles/tests/manybody-pair-mliap_nn.yaml Normal file
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@ -0,0 +1,158 @@
---
lammps_version: 10 Mar 2021
date_generated: Wed Mar 24 12:18:23 202
epsilon: 5e-13
prerequisites: ! |
pair mliap
pair zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: hybrid/overlay zbl 4.0 4.8 mliap model nn Ta06A.nn.mliap.model descriptor
sna Ta06A.mliap.descriptor
pair_coeff: ! |
1*8 1*8 zbl 73 73
* * mliap Ta Ta Ta Ta Ta Ta Ta Ta
extract: ! ""
natoms: 64
init_vdwl: -473.569864629026
init_coul: 0
init_stress: ! |2-
3.9989504688551500e+02 4.0778136516736993e+02 4.3596322435184823e+02 -2.5242497284339720e+01 1.2811620806363655e+02 2.8644673361821793e+00
init_forces: ! |2
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7 -3.0573043543220644e+00 -4.0575899915120264e+00 1.5283788878527900e+00
8 2.7148403621334427e-01 1.3063473238306007e+00 -1.1268098385676173e+00
9 5.2043326273129953e-01 -2.9340446386399996e+00 -7.6461969078455834e+00
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36 1.7666626040313700e+00 -4.4698105712986091e+00 2.0563602888032650e-01
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63 5.8570431431678962e+00 -6.2896068000076317e+00 -3.8788666930728688e+00
64 7.5837965251215369e+00 7.5954689486766096e+00 1.6804021764142011e+01
run_vdwl: -473.666568306022
run_coul: 0
run_stress: ! |2-
3.9951053758431499e+02 4.0757094669497650e+02 4.3599209936956868e+02 -2.5012844114476398e+01 1.2751742945242590e+02 3.9821818278564844e+00
run_forces: ! |2
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2 -7.6693903913873163e+00 -4.4331479267505980e-01 -5.8319844453604492e+00
3 -3.5652510811236748e-01 -1.2843261396638010e+00 2.3164336943032460e+00
4 -4.6688281400123417e+00 9.2569804046918627e+00 4.2532553525093961e+00
5 -2.0698377683688305e+00 -3.0068940885360655e+00 -1.5557558367041349e+00
6 1.9121936983089021e+00 4.6485144224151016e+00 3.8302570899366983e-01
7 -3.0000564919294019e+00 -3.9598169423628935e+00 1.4730795882443171e+00
8 2.2616298546615310e-01 1.3160780554993146e+00 -1.1365737437456360e+00
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24 3.2309052666659346e+00 4.6724691716691664e+00 6.3076914533727404e+00
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27 4.3482945496099807e+00 -2.9274873379719288e+00 5.2404893120488989e+00
28 -7.6160360457911214e-01 1.1530752576673735e+00 1.3094542130299224e+01
29 -6.6257114998810200e+00 1.6523572981586176e+00 -1.0670925651816274e+00
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31 -3.1601602861552482e+00 3.3256891161094693e-01 -3.0724685917071382e+00
32 -7.8275016718590731e+00 4.4236506496773642e-01 8.3868054333668041e-01
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52 1.2953816665492676e+01 -1.1681525536724189e+01 1.6495289315845085e+01
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55 4.9036275837635479e+00 -8.4131355466563491e+00 -6.4652425471547437e+00
56 -2.5919766291264371e-02 1.4942725648609447e+00 -5.1846171304946838e+00
57 2.1354464802186661e+00 -1.3197172317543322e+00 -8.9084444403811647e-01
58 5.2496503717062382e+00 -2.5023030575014631e+00 1.2534239362101771e-01
59 9.1088663289515797e+00 4.2501608997098561e+00 -1.8293706034164023e+00
60 -5.2377119984886820e+00 -1.5252944642880552e+01 -9.9884309435445626e+00
61 9.8418569822230928e-01 3.6718229831397404e+00 -7.9620939417097958e-01
62 -6.2529671270584286e+00 5.5348777429740972e+00 -3.9890515783571203e+00
63 5.8510809377900035e+00 -6.3420520892802621e+00 -3.9437203585924383e+00
64 7.6647749161376320e+00 7.7322248465188412e+00 1.6865884297614787e+01
...

0
unittest/force-styles/tests/manybody-pair-mliap_snap.yaml → unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
View File

158
unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml Normal file
View File

@ -0,0 +1,158 @@
---
lammps_version: 10 Mar 2021
date_generated: Wed Mar 24 12:24:38 202
epsilon: 5e-13
prerequisites: ! |
pair mliap
pair zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: hybrid/overlay zbl 4.0 4.8 mliap model quadratic W.quadratic.mliap.model
descriptor sna W.quadratic.mliap.descriptor
pair_coeff: ! |
1*8 1*8 zbl 74 74
* * mliap W W W W W W W W
extract: ! ""
natoms: 64
init_vdwl: 310.670038860846
init_coul: 0
init_stress: ! |2-
5.6259528842196187e+02 5.7316629871796738e+02 5.8790591480137323e+02 -1.8189500835315549e+01 1.3614672500307736e+02 5.6212035897053383e+00
init_forces: ! |2
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2 -8.4506855506966403e+00 1.7517630868906400e+00 -5.8585143024763751e+00
3 1.3067558540335114e+00 2.4533443839399922e+00 -5.3832194918864029e-01
4 -5.4997504048583030e+00 8.6507394288895618e+00 3.5210921442144869e+00
5 -5.4578004799253836e+00 -3.8166835957403560e+00 -1.9324965001410375e+00
6 1.8068295611859355e+00 7.7167110612740411e+00 2.2464754671860354e+00
7 -1.4615233556948404e+00 -4.5523205969121312e+00 5.2307165009286525e+00
8 1.3470528830761590e+00 1.1150099302890997e+00 -2.4124956929134638e+00
9 1.8536678547304528e+00 -5.9192817641183115e+00 -8.9231779770120117e+00
10 -1.6830129533144051e+00 -2.0004948002622096e+00 -6.7940188134883588e+00
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22 -1.6638865872488534e+01 7.3242501928548176e+00 -1.1470088145525292e+01
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53 7.4348387428600198e+00 7.7548706874243649e+00 4.1933368746931752e+00
54 7.0105713161150085e+00 -7.7007180274608169e+00 -6.5961935960226112e+00
55 3.2473798770902653e+00 -9.0385173613511878e+00 -8.5508326243716120e+00
56 4.2348804882267466e-01 4.3169490550492495e-01 -5.3478203134943731e+00
57 3.5009508489349979e+00 -3.3027079935021968e+00 -2.1184761311459956e+00
58 9.2468424036384231e+00 -4.5181490794556876e+00 2.4559890235342761e+00
59 9.9448793924013952e+00 4.5973129034833260e+00 -2.2322113512955504e+00
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63 7.9457470990016770e+00 -9.7673000016796276e+00 -4.3317841246475552e-01
64 9.3812874011747454e+00 7.3062141638106093e+00 2.1744814847410481e+01
run_vdwl: 310.495392494539
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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2 -8.4157283593600489e+00 1.6574874271599898e+00 -5.8310589262897814e+00
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4 -5.4649039359012761e+00 8.6435152499830856e+00 3.4462094837625115e+00
5 -5.4958328716797862e+00 -3.8484174335646353e+00 -1.8816778997456991e+00
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7 -1.4123397167898091e+00 -4.4576559389423105e+00 5.1606908467828738e+00
8 1.3003903361118314e+00 1.1090418970773539e+00 -2.4122402377787160e+00
9 1.7752795626830657e+00 -5.9789440759859360e+00 -8.9434548975396595e+00
10 -1.7012447055310522e+00 -1.9935230569531357e+00 -6.6673307006625988e+00
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22 -1.6575655480795024e+01 7.3026015885081472e+00 -1.1453084247555879e+01
23 3.1438035132341287e+00 9.0208182590437627e+00 7.4001520562013852e+00
24 3.8345333002034385e+00 3.8688922268567087e+00 8.2635479168723016e+00
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26 -2.5895248886874898e+00 -1.4293305889359713e+00 3.8291245405081260e+00
27 5.5060054332311656e+00 -4.1092061919393136e-01 5.6759895801356688e+00
28 2.1307408306936098e+00 2.6175526554889608e+00 1.2958660769748445e+01
29 -9.3633952447569087e+00 8.2665579439215930e-01 -3.4012747321257448e+00
30 -6.4533544693943297e+00 3.8387646522939547e+00 -2.0200114390690862e+00
31 -4.5312579127038672e+00 2.9434281499085380e+00 -2.2589125870011584e+00
32 -1.1081437585586908e+01 3.5221507626974347e-01 1.7034641632139044e-01
33 1.1876109082707279e+01 -4.8655564590595244e+00 8.4901635945810785e+00
34 1.9834861495951994e-01 -9.7867922827610787e-01 1.7689988369185765e+00
35 2.8755972285806117e+00 -9.4201232104253185e-01 8.1427329437299605e+00
36 -1.7696676342095063e-01 -6.2050030582426956e+00 -1.2610314329006926e+00
37 -5.1523185432926066e+00 5.1647495629610471e+00 -9.4596116018450456e+00
38 -1.0982182558331921e+00 -1.1973914898033993e+00 8.2357032136004271e-01
39 7.5153819798537249e+00 -4.6353686206926801e+00 -1.4561478300809743e+01
40 1.2018485301986439e+01 -6.4889114819969862e+00 -3.3179507002516861e+00
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42 -1.2853367469523606e+01 -6.8243263403454719e+00 -7.0954222980753212e-01
43 2.5285681786651231e+00 -1.6882295131334587e+01 -1.3986624925913076e+00
44 1.2309710907856807e+01 -1.2175400941985238e+01 2.6677164515852514e+00
45 -1.3287685848983446e+00 4.9721749381786715e+00 -9.1534484515246355e+00
46 -1.4302864380872948e+00 -5.6407929749476793e+00 1.3337675572559966e+01
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48 3.4140183611989756e+00 2.1640838168269934e+00 -1.2936781336070275e+00
49 -1.9593115645555264e+00 -1.3493991739193522e+01 -8.5023532432195843e+00
50 -1.6811489988289596e-01 6.9681072464297396e+00 -2.7188888125967106e+00
51 -1.0469270161190001e+00 1.1884430462587432e+01 9.9090099481589125e+00
52 1.2258922313552624e+01 -1.1933013587721307e+01 1.4931067313457525e+01
53 7.4707442724281288e+00 7.8432472024360917e+00 4.3940747538426654e+00
54 6.9725677862692397e+00 -7.6678940689959383e+00 -6.5509217426800008e+00
55 3.1754349262716173e+00 -9.0126325358351416e+00 -8.4265432974728931e+00
56 4.0310136221619780e-01 3.3628916654912500e-01 -5.3158911291318605e+00
57 3.5009222797756716e+00 -3.3989600099867601e+00 -2.1369392158489036e+00
58 9.2532114410873234e+00 -4.4437952950838877e+00 2.3641140155667579e+00
59 1.0015845748025313e+01 4.6123938091542342e+00 -2.2569748666852796e+00
60 -3.7800808893756161e+00 -1.7584651166860183e+01 -1.0234679510276377e+01
61 -2.1980530287652753e+00 6.1071583911470810e+00 -1.7912415049492632e+00
62 -1.2705161798029133e+01 8.5765301471185520e+00 -4.9056271749898661e+00
63 7.9321561763633355e+00 -9.8033451737328594e+00 -4.9729640856821433e-01
64 9.4795662420049851e+00 7.4221786097433808e+00 2.1786648548971794e+01
...

5
unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
View File

@ -1,8 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:39 2021
lammps_version: 10 Mar 2021
date_generated: Fri Apr 2 15:14:43 202
epsilon: 5e-14
skip_tests: gpu
prerequisites: ! |
atom full
pair born/coul/msm

99
unittest/force-styles/tests/mol-pair-lj_switch3_coulgauss_long.yaml Normal file
View File

@ -0,0 +1,99 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Apr 1 12:05:31 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/switch3/coulgauss/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: lj/switch3/coulgauss/long 8.0 2.0
pair_coeff: ! |
1 1 0.02 2.5 1.0
2 2 0.005 1.0 0.7
2 4 0.005 0.5 0.7
3 3 0.02 3.2 1.3
4 4 0.015 3.1 1.2
5 5 0.015 3.1 1.2
extract: ! |
epsilon 2
sigma 2
gamma 2
cut_coul 0
natoms: 29
init_vdwl: 749.239201392283
init_coul: 262.63137433058
init_stress: ! |2-
2.1905445805730942e+03 2.1830788072793757e+03 4.6581902800701146e+03 -7.4288115309776367e+02 2.6990012828168151e+01 6.7591505796334252e+02
init_forces: ! |2
1 -2.2440985285095003e+01 2.6839510386427128e+02 3.3548778459373403e+02
2 1.6014525975608947e+02 1.2916401608538342e+02 -1.9007855889522560e+02
3 -1.3523588460187835e+02 -3.8701969631758487e+02 -1.4563951593124975e+02
4 -8.1626375608064503e+00 2.0129840978934559e+00 -5.9838237090267477e+00
5 -3.2509810426586694e+00 -3.8006496952690405e+00 1.2238094761779506e+01
6 -8.3272100467340556e+02 9.6240884847023358e+02 1.1512799880160530e+03
7 5.9109223946129624e+01 -3.3613343492781996e+02 -1.7166010182633938e+03
8 1.4374025374023395e+02 -1.0687979059788748e+02 3.9897084761513247e+02
9 8.0822098286061347e+01 8.1693084015402164e+01 3.5446319638063176e+02
10 5.3122611725677234e+02 -6.1057993090036803e+02 -1.8379536842135653e+02
11 -3.0599394771020791e+00 -5.2185583295434022e+00 -1.0179624348800495e+01
12 1.9237456341967800e+01 1.0181865500248987e+01 -6.1597937746835436e+00
13 8.3909903723672699e+00 -3.3718280449484173e+00 -3.3038121588715319e-01
14 -4.1292661630995928e+00 9.9336707464018092e-01 -9.3350058002796388e+00
15 4.2168785095757555e-01 8.7977955328786113e+00 2.0699990715180956e+00
16 4.6411046171725997e+02 -3.3264571918035432e+02 -1.1912223271773271e+03
17 -4.5697820722395699e+02 3.2194358869766086e+02 1.2030903913181610e+03
18 -2.9720972086277636e-01 1.7565528490258597e+00 2.4294604263813859e+00
19 -2.6658339749427125e+00 -3.5543359860963246e+00 -7.0028176604540848e-01
20 2.3030703223874878e+00 1.6788085961460804e+00 8.8715814688464914e-02
21 -7.2491063430524989e+01 -8.0704358691908013e+01 2.2713112476019884e+02
22 -1.1047017798074540e+02 -2.7622195109041627e+01 -1.7106972908159221e+02
23 1.8254515612066885e+02 1.0874225091685935e+02 -5.5558584096022528e+01
24 3.7139490938880684e+01 -2.1182968679989389e+02 1.1239472278345924e+02
25 -1.5173442669154963e+02 2.2482896227152501e+01 -1.2683235954885029e+02
26 1.1404997762743471e+02 1.8910942097520967e+02 1.3865307057956501e+01
27 5.1263700969024825e+01 -2.2708329767472884e+02 9.0733209359745530e+01
28 -1.8280634435959598e+02 7.6676771027308675e+01 -1.2320543486529729e+02
29 1.3193901693998819e+02 1.5040612832512986e+02 3.2448964935598738e+01
run_vdwl: 719.395943067584
run_coul: 262.577357625246
run_stress: ! |2-
2.1439469903049130e+03 2.1388099416476502e+03 4.3901771762143671e+03 -7.2215136136852652e+02 4.3981220891989977e+01 6.3726346095247902e+02
run_forces: ! |2
1 -1.9342111296614632e+01 2.6536048036936916e+02 3.2628113020689460e+02
2 1.5478381002242270e+02 1.2483653341336152e+02 -1.8332859341112297e+02
3 -1.3348486669886435e+02 -3.7921582819403795e+02 -1.4287155661999228e+02
4 -8.1288301070929982e+00 2.0080316198654273e+00 -5.9722562656827858e+00
5 -3.2351829753164845e+00 -3.7719427860922665e+00 1.2190138978995325e+01
6 -8.0768848311420356e+02 9.2016491680294996e+02 1.0274658369925041e+03
7 5.6698550383493917e+01 -3.1122940570534678e+02 -1.5733988978986536e+03
8 1.3387241605110836e+02 -9.8275697925936129e+01 3.8773060932891792e+02
9 7.8389121495727082e+01 7.8858365413426057e+01 3.4347185476758511e+02
10 5.2128680605857573e+02 -5.9933944295277558e+02 -1.8148565911030960e+02
11 -3.0663895518130402e+00 -5.1690166614639725e+00 -1.0127704831021171e+01
12 1.9218490979542565e+01 1.0175625089829989e+01 -6.2912885237383334e+00
13 8.3443094714464650e+00 -3.3361880724739623e+00 -3.2980152351128239e-01
14 -4.0925411684752673e+00 9.7261482089301243e-01 -9.2160488176079518e+00
15 4.0396689631175081e-01 8.8125643989717197e+00 2.0895512608739368e+00
16 4.3558458306026108e+02 -3.1347365130054965e+02 -1.1153604445579856e+03
17 -4.2831293616595980e+02 3.0256033131579363e+02 1.1274168049543377e+03
18 -3.0240289244505925e-01 1.7692205043557692e+00 2.4421829464376694e+00
19 -2.6549690010635465e+00 -3.5598277436632562e+00 -6.9536112330149602e-01
20 2.2933819335528716e+00 1.6713255394851048e+00 7.9301163390346582e-02
21 -7.1399138479900728e+01 -7.8808617837125738e+01 2.2288288096726535e+02
22 -1.0872540509179575e+02 -2.7364445523270156e+01 -1.6789056923341974e+02
23 1.7970587875020576e+02 1.0659054948727307e+02 -5.4485902397030543e+01
24 3.8719492068991073e+01 -2.1018768384060851e+02 1.1276643199107306e+02
25 -1.5234502496218383e+02 2.2328379592897981e+01 -1.2741458364942766e+02
26 1.1307896673604499e+02 1.8762340967163530e+02 1.4075792400442774e+01
27 5.0253213702344411e+01 -2.2292638222448988e+02 8.8474597952361989e+01
28 -1.7928804250876811e+02 7.5155358290636585e+01 -1.2061205300179266e+02
29 1.2943333640446872e+02 1.4777042443708973e+02 3.2113607053518280e+01
...

99
unittest/force-styles/tests/mol-pair-lj_switch3_coulgauss_table.yaml Normal file
View File

@ -0,0 +1,99 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Apr 1 12:05:32 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/switch3/coulgauss/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: lj/switch3/coulgauss/long 8.0 2.0
pair_coeff: ! |
1 1 0.02 2.5 1.0
2 2 0.005 1.0 0.7
2 4 0.005 0.5 0.7
3 3 0.02 3.2 1.3
4 4 0.015 3.1 1.2
5 5 0.015 3.1 1.2
extract: ! |
epsilon 2
sigma 2
gamma 2
cut_coul 0
natoms: 29
init_vdwl: 749.239201392283
init_coul: 262.631410551483
init_stress: ! |2-
2.1905446008358158e+03 2.1830788130354440e+03 4.6581902934947393e+03 -7.4288114980317005e+02 2.6990022323315568e+01 6.7591506205400140e+02
init_forces: ! |2
1 -2.2440986789065228e+01 2.6839510344190973e+02 3.3548778280211798e+02
2 1.6014525925595575e+02 1.2916401535280644e+02 -1.9007855755707530e+02
3 -1.3523588449321372e+02 -3.8701969643290909e+02 -1.4563951605577458e+02
4 -8.1626375642225835e+00 2.0129845605828729e+00 -5.9838235187927911e+00
5 -3.2509808748500135e+00 -3.8006487477814463e+00 1.2238094996907998e+01
6 -8.3272100512926681e+02 9.6240884941333036e+02 1.1512799862203640e+03
7 5.9109223148516158e+01 -3.3613343497406407e+02 -1.7166010203250210e+03
8 1.4374025301066052e+02 -1.0687979086260394e+02 3.9897084965667705e+02
9 8.0822100084645626e+01 8.1693083424499093e+01 3.5446319827945621e+02
10 5.3122611737361080e+02 -6.1057993046376589e+02 -1.8379536902952145e+02
11 -3.0599395914956227e+00 -5.2185576282473036e+00 -1.0179624244755713e+01
12 1.9237456510724858e+01 1.0181865558167726e+01 -6.1597946782797850e+00
13 8.3909904522091470e+00 -3.3718281778746344e+00 -3.3038108557256562e-01
14 -4.1292663075103953e+00 9.9336695410995779e-01 -9.3350056582436061e+00
15 4.2168780003223016e-01 8.7977952410479840e+00 2.0699996667940117e+00
16 4.6411046291217519e+02 -3.3264572037764498e+02 -1.1912223268528312e+03
17 -4.5697820745668372e+02 3.2194358895792664e+02 1.2030903912557251e+03
18 -2.9720916995537250e-01 1.7565528041526848e+00 2.4294595600637425e+00
19 -2.6658359770891962e+00 -3.5543374045750902e+00 -7.0028189781643846e-01
20 2.3030721439983917e+00 1.6788097920639553e+00 8.8716903513438167e-02
21 -7.2491063802446362e+01 -8.0704358127081790e+01 2.2713112533044830e+02
22 -1.1047018068190837e+02 -2.7622196765220032e+01 -1.7106973071745716e+02
23 1.8254515931328083e+02 1.0874225209184637e+02 -5.5558583211276250e+01
24 3.7139491235265282e+01 -2.1182968640787311e+02 1.1239472233677957e+02
25 -1.5173442866720330e+02 2.2482894929853938e+01 -1.2683236039424271e+02
26 1.1404997991795076e+02 1.8910942242955088e+02 1.3865308691923977e+01
27 5.1263700853661504e+01 -2.2708329750901160e+02 9.0733209165823396e+01
28 -1.8280634707113845e+02 7.6676770092406045e+01 -1.2320543608135794e+02
29 1.3193901956336219e+02 1.5040612883439849e+02 3.2448966441423750e+01
run_vdwl: 719.3959430344
run_coul: 262.577390407319
run_stress: ! |2-
2.1439470065972137e+03 2.1388099427650550e+03 4.3901771876285757e+03 -7.2215135528838152e+02 4.3981227731157169e+01 6.3726346514781233e+02
run_forces: ! |2
1 -1.9342112777764044e+01 2.6536047986408227e+02 3.2628112882188066e+02
2 1.5478380987853197e+02 1.2483653254176838e+02 -1.8332859191802055e+02
3 -1.3348486656752218e+02 -3.7921582829992821e+02 -1.4287155674732023e+02
4 -8.1288300595478145e+00 2.0080320707984289e+00 -5.9722560784187575e+00
5 -3.2351826602132863e+00 -3.7719418655198664e+00 1.2190139134122882e+01
6 -8.0768848338103430e+02 9.2016491733383600e+02 1.0274658351618857e+03
7 5.6698550307468736e+01 -3.1122940556308856e+02 -1.5733989002062301e+03
8 1.3387241574644310e+02 -9.8275698627583083e+01 3.8773061254696188e+02
9 7.8389123166777367e+01 7.8858364582844956e+01 3.4347185682031875e+02
10 5.2128680625044581e+02 -5.9933944258147972e+02 -1.8148565985727146e+02
11 -3.0663897393660062e+00 -5.1690158790311020e+00 -1.0127704822035417e+01
12 1.9218491178640956e+01 1.0175625315025894e+01 -6.2912900026938683e+00
13 8.3443096072761875e+00 -3.3361882591914980e+00 -3.2980142478029900e-01
14 -4.0925412507338894e+00 9.7261457606495283e-01 -9.2160486509597419e+00
15 4.0396659601733209e-01 8.8125640821770475e+00 2.0895518255992327e+00
16 4.3558458334132916e+02 -3.1347365174745744e+02 -1.1153604446371062e+03
17 -4.2831293628122177e+02 3.0256033223226825e+02 1.1274168046352991e+03
18 -3.0240272912362937e-01 1.7692204105371876e+00 2.4421821828695935e+00
19 -2.6549708608109603e+00 -3.5598291696654596e+00 -6.9536106786938656e-01
20 2.2933837220124476e+00 1.6713266856927325e+00 7.9302040608548133e-02
21 -7.1399139014949796e+01 -7.8808617040884513e+01 2.2288288163778361e+02
22 -1.0872540740988465e+02 -2.7364447046562592e+01 -1.6789057060588300e+02
23 1.7970588157677136e+02 1.0659055047797085e+02 -5.4485901626092641e+01
24 3.8719492028250940e+01 -2.1018768371930031e+02 1.1276643093423978e+02
25 -1.5234502685835807e+02 2.2328378412375191e+01 -1.2741458439419397e+02
26 1.1307896905891306e+02 1.8762341114219453e+02 1.4075794088855011e+01
27 5.0253213439313768e+01 -2.2292638208302930e+02 8.8474597770747309e+01
28 -1.7928804514846018e+02 7.5155357340410589e+01 -1.2061205423392185e+02
29 1.2943333884079848e+02 1.4777042481467481e+02 3.2113608671625300e+01
...

99
unittest/force-styles/tests/mol-pair-mm3_switch3_coulgauss_long.yaml Normal file
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@ -0,0 +1,99 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Apr 1 12:40:49 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair mm3/switch3/coulgauss/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: mm3/switch3/coulgauss/long 8.0 2.0
pair_coeff: ! |
1 1 0.02 2.5 1.0
2 2 0.005 1.0 0.7
2 4 0.005 0.5 0.7
3 3 0.02 3.2 1.3
4 4 0.015 3.1 1.2
5 5 0.015 3.1 1.2
extract: ! |
epsilon 2
sigma 2
gamma 2
cut_coul 0
natoms: 29
init_vdwl: 38.1287498820824
init_coul: 262.63137433058
init_stress: ! |-
-9.1891442318066098e+01 -1.3287972066289731e+02 -3.2601698046780012e+02 3.0074181349476991e+01 -4.6650805915669622e+00 -8.2199038214680613e+01
init_forces: ! |2
1 2.0409906927303840e+00 -1.8543276343677643e+01 -3.5869856577020748e+01
2 -1.8468129335667530e+01 -1.7027855689261912e+01 2.0713359151753043e+01
3 1.0001881298085964e+01 5.9235891506906007e+01 2.4372336208613245e+01
4 -4.5761624241138597e+00 -9.8945397153998949e-01 -3.3785801701857485e+00
5 -3.6934402656902114e+00 -4.0696606560869748e+00 3.8826787260480975e+00
6 7.6754814037515942e+01 -9.5808744511121716e+01 -9.3227045949147495e+01
7 -2.1177649780159676e+01 2.8793163914062454e+01 1.2529350681895039e+02
8 -2.1450096176689623e+01 1.0356391751725083e+01 -2.8955420955058667e+01
9 -8.2497939748793154e+00 -1.3077027567751550e+01 -3.6173491871315754e+01
10 -5.3511691146997535e+01 6.0900974965221437e+01 1.8391821307129032e+01
11 -1.3170240621133327e+00 -3.2364695484525727e+00 -4.4029422841407655e+00
12 2.5797191091185894e+01 -7.5496414014335278e-01 -2.6346161145571760e+00
13 3.3781782842360095e+00 -7.7635850626588521e-01 -6.1835215466770443e-01
14 -2.5357285341105120e-02 9.3547318559063564e-01 -4.9468893910982210e+00
15 4.2707742121454375e+00 4.7941154645598454e+00 -1.2015244265327498e+00
16 -3.6573746563916743e+01 1.8565541369425805e+01 1.1446966549457964e+02
17 4.3913383545862132e+01 -3.3849656320211224e+01 -9.5337593733730870e+01
18 2.6570097579579910e+00 6.2826343323709564e+00 -1.0356872257658154e+00
19 -2.6993382209993975e+00 -3.5969189205658059e+00 -6.8072388138355555e-01
20 2.3243788182239480e+00 1.6918048474772680e+00 1.0886178998340870e-01
21 8.8572294982176594e+00 1.1602893199785523e+01 -3.0057630309158139e+01
22 1.2429506519553414e+01 2.1605554971279792e+00 2.1808499086967526e+01
23 -2.1432721217228789e+01 -1.3678275101206289e+01 8.4081109687741140e+00
24 -3.9016922943010681e+00 2.9074424568745080e+01 -1.3996421656066522e+01
25 1.7462841196067998e+01 -4.6818042132561875e+00 1.5548837958928004e+01
26 -1.2984517260341663e+01 -2.4211628682033979e+01 -4.8885242451183231e-01
27 -7.1989693245110757e+00 3.0862600015720503e+01 -1.2113492397573609e+01
28 2.1728885747832702e+01 -1.1241487657358419e+01 1.5185683466068600e+01
29 -1.4356735366664552e+01 -1.9712882789785066e+01 -3.0642394558798047e+00
run_vdwl: 37.7351028273436
run_coul: 262.634961661768
run_stress: ! |-
-9.3272108018189712e+01 -1.3382217126586661e+02 -3.2672293936615591e+02 2.9759545957029179e+01 -4.9209094100413031e+00 -8.2642487904188499e+01
run_forces: ! |2
1 2.0020649788635687e+00 -1.8597539511786593e+01 -3.5898845980394640e+01
2 -1.8527112215088330e+01 -1.7111766426267462e+01 2.0691354848190322e+01
3 1.0099460867786970e+01 5.9365750003142132e+01 2.4423492212473526e+01
4 -4.5756546931309785e+00 -9.8171265309239830e-01 -3.3833947541955820e+00
5 -3.6935770918861186e+00 -4.0701905608402482e+00 3.8892344342573999e+00
6 7.6571694717448139e+01 -9.5745009991872053e+01 -9.3149401161723290e+01
7 -2.1146519945476555e+01 2.8805358955193604e+01 1.2508940744689353e+02
8 -2.1038405837727929e+01 9.9856756739362105e+00 -2.8916679506818486e+01
9 -8.2725059756602182e+00 -1.3032514603603040e+01 -3.6169609418536254e+01
10 -5.3760826931047106e+01 6.1170224214358463e+01 1.8495907821099792e+01
11 -1.3253792323264064e+00 -3.2541587509559888e+00 -4.4355038136226383e+00
12 2.5785718250683153e+01 -7.4878886859791716e-01 -2.6134474044331246e+00
13 3.3829109925579108e+00 -7.7854283145617098e-01 -6.1471416338880658e-01
14 -4.1269999117458912e-02 9.3253553809356449e-01 -4.9663548861610076e+00
15 4.2930245502032669e+00 4.8016878244809185e+00 -1.2067988554549580e+00
16 -3.6783956118288792e+01 1.8760442771705005e+01 1.1514035612976591e+02
17 4.4141165055486525e+01 -3.4054760176447999e+01 -9.5996384977569576e+01
18 2.6593312590300169e+00 6.2866044197349034e+00 -1.0406390620860617e+00
19 -2.6868912576483734e+00 -3.5919428389901107e+00 -6.7199629496476021e-01
20 2.3122559534773646e+00 1.6848231900639974e+00 1.0223174367536356e-01
21 9.0047861017105912e+00 1.1657532054221129e+01 -3.0300252008113389e+01
22 1.2602723597354565e+01 2.2333302149108087e+00 2.1993415039821400e+01
23 -2.1752703090839589e+01 -1.3807398281546009e+01 8.4647717981317978e+00
24 -4.1597044706741348e+00 2.9600068810024190e+01 -1.4377966609809059e+01
25 1.8008123772533907e+01 -4.7255601865067156e+00 1.6011744232774660e+01
26 -1.3270414090792938e+01 -2.4692000422804888e+01 -5.6774111520305048e-01
27 -7.3472295182173077e+00 3.1133794558171346e+01 -1.2191686027733443e+01
28 2.2002916813161221e+01 -1.1345147346836630e+01 1.5336216642368582e+01
29 -1.4484026442375008e+01 -1.9880794776432037e+01 -3.1367163092441239e+00
...

99
unittest/force-styles/tests/mol-pair-mm3_switch3_coulgauss_table.yaml Normal file
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@ -0,0 +1,99 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Apr 1 12:40:49 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair mm3/switch3/coulgauss/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: mm3/switch3/coulgauss/long 8.0 2.0
pair_coeff: ! |
1 1 0.02 2.5 1.0
2 2 0.005 1.0 0.7
2 4 0.005 0.5 0.7
3 3 0.02 3.2 1.3
4 4 0.015 3.1 1.2
5 5 0.015 3.1 1.2
extract: ! |
epsilon 2
sigma 2
gamma 2
cut_coul 0
natoms: 29
init_vdwl: 38.1287498820824
init_coul: 262.631410551483
init_stress: ! |-
-9.1891422055344222e+01 -1.3287971490682878e+02 -3.2601696704317601e+02 3.0074184644070325e+01 -4.6650710964193243e+00 -8.2199034124021594e+01
init_forces: ! |2
1 2.0409891887601410e+00 -1.8543276766039128e+01 -3.5869858368636784e+01
2 -1.8468129835801221e+01 -1.7027856421838862e+01 2.0713360489903284e+01
3 1.0001881406750512e+01 5.9235891391581845e+01 2.4372336084088403e+01
4 -4.5761624275299884e+00 -9.8945350885057237e-01 -3.3785799799517919e+00
5 -3.6934400978815565e+00 -4.0696597085993824e+00 3.8826789611765924e+00
6 7.6754813581654659e+01 -9.5808743568025008e+01 -9.3227047744836440e+01
7 -2.1177650577773125e+01 2.8793163867818368e+01 1.2529350475732382e+02
8 -2.1450096906263081e+01 1.0356391487008732e+01 -2.8955418913514073e+01
9 -8.2497921762950064e+00 -1.3077028158654645e+01 -3.6173489972491325e+01
10 -5.3511691030159355e+01 6.0900975401823587e+01 1.8391820698964121e+01
11 -1.3170241765068751e+00 -3.2364688471564778e+00 -4.4029421800959856e+00
12 2.5797191259942942e+01 -7.5496408222462352e-01 -2.6346170181534139e+00
13 3.3781783640778875e+00 -7.7635863919210357e-01 -6.1835202435311720e-01
14 -2.5357429751907436e-02 9.3547306506041328e-01 -4.9468892490621892e+00
15 4.2707741612200945e+00 4.7941151727292111e+00 -1.2015238312568339e+00
16 -3.6573745369001358e+01 1.8565540172135101e+01 1.1446966581907569e+02
17 4.3913383313135455e+01 -3.3849656059945403e+01 -9.5337593796166914e+01
18 2.6570103088653938e+00 6.2826342874977836e+00 -1.0356880920834588e+00
19 -2.6993402231458812e+00 -3.5969203390445723e+00 -6.8072401315458542e-01
20 2.3243806398348510e+00 1.6918060433951427e+00 1.0886287880838207e-01
21 8.8572291262962786e+00 1.1602893764611768e+01 -3.0057629738908702e+01
22 1.2429503818390431e+01 2.1605538409495715e+00 2.1808497451102578e+01
23 -2.1432718024616804e+01 -1.3678273926219282e+01 8.4081118535203938e+00
24 -3.9016919979164766e+00 2.9074424960765882e+01 -1.3996422102746218e+01
25 1.7462839220414320e+01 -4.6818055105547502e+00 1.5548837113535589e+01
26 -1.2984514969825625e+01 -2.4211627227692777e+01 -4.8885079054435532e-01
27 -7.1989694398744213e+00 3.0862600181437756e+01 -1.2113492591495778e+01
28 2.1728883036290242e+01 -1.1241488592261051e+01 1.5185682250007966e+01
29 -1.4356732743290538e+01 -1.9712882280516450e+01 -3.0642379500547996e+00
run_vdwl: 37.735102831577
run_coul: 262.634996567417
run_stress: ! |-
-9.3272087816450096e+01 -1.3382216892660497e+02 -3.2672292496064199e+02 2.9759550012391575e+01 -4.9209020012813669e+00 -8.2642482482441096e+01
run_forces: ! |2
1 2.0020633315697571e+00 -1.8597540312576371e+01 -3.5898847150887825e+01
2 -1.8527112685977595e+01 -1.7111767435468980e+01 2.0691356245503808e+01
3 1.0099461000123771e+01 5.9365749899001820e+01 2.4423492074447349e+01
4 -4.5756545930134305e+00 -9.8171217238369679e-01 -3.3833945796207656e+00
5 -3.6935769629718820e+00 -4.0701894718259650e+00 3.8892346120926988e+00
6 7.6571693742405060e+01 -9.5745009619986718e+01 -9.3149402824851791e+01
7 -2.1146520723115522e+01 2.8805359357005347e+01 1.2508940510400312e+02
8 -2.1038406658511651e+01 9.9856753020536395e+00 -2.8916677199745425e+01
9 -8.2725040661224440e+00 -1.3032515389877304e+01 -3.6169607187530971e+01
10 -5.3760826866916233e+01 6.1170224662661617e+01 1.8495907188455345e+01
11 -1.3253793686585611e+00 -3.2541579724226799e+00 -4.4355037885599886e+00
12 2.5785718921609639e+01 -7.4878876652861359e-01 -2.6134482478760357e+00
13 3.3829110641517599e+00 -7.7854300168776425e-01 -6.1471395974905052e-01
14 -4.1270221660368221e-02 9.3253524130353482e-01 -4.9663546372704301e+00
15 4.2930244204525003e+00 4.8016875903370053e+00 -1.2067983339497499e+00
16 -3.6783955303667234e+01 1.8760441796324653e+01 1.1514035663250905e+02
17 4.4141164796979076e+01 -3.4054759175778408e+01 -9.5996385613193283e+01
18 2.6593320216432965e+00 6.2866046080770897e+00 -1.0406402388907743e+00
19 -2.6868932719674365e+00 -3.5919446222505456e+00 -6.7199643833073341e-01
20 2.3122579672731871e+00 1.6848245740968735e+00 1.0223265461108680e-01
21 9.0047857933168434e+00 1.1657532538116142e+01 -3.0300251561127794e+01
22 1.2602721079420199e+01 2.2333285795234898e+00 2.1993413545558095e+01
23 -2.1752700027690018e+01 -1.3807397168507773e+01 8.4647725463156984e+00
24 -4.1597043845955195e+00 2.9600069115788433e+01 -1.4377967328816560e+01
25 1.8008122136440438e+01 -4.7255613901672264e+00 1.6011743726111732e+01
26 -1.3270411937489305e+01 -2.4691999045812377e+01 -5.6773953378636655e-01
27 -7.3472299042491755e+00 3.1133794605717583e+01 -1.2191686159483819e+01
28 2.2002914561082278e+01 -1.1345148097691201e+01 1.5336215539418586e+01
29 -1.4484023859861420e+01 -1.9880794227041598e+01 -3.1367150853552728e+00
...

104
unittest/force-styles/tests/py_nve.py Normal file
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@ -0,0 +1,104 @@
from __future__ import print_function
from lammps import lammps
class LAMMPSFix(object):
def __init__(self, ptr, group_name="all"):
self.lmp = lammps(ptr=ptr)
self.group_name = group_name
class LAMMPSFixMove(LAMMPSFix):
def __init__(self, ptr, group_name="all"):
super(LAMMPSFixMove, self).__init__(ptr, group_name)
def init(self):
pass
def initial_integrate(self, vflag):
pass
def final_integrate(self):
pass
def initial_integrate_respa(self, vflag, ilevel, iloop):
pass
def final_integrate_respa(self, ilevel, iloop):
pass
def reset_dt(self):
pass
class NVE(LAMMPSFixMove):
""" Python implementation of fix/nve """
def __init__(self, ptr, group_name="all"):
super(NVE, self).__init__(ptr)
assert(self.group_name == "all")
self._step_respa = None
def init(self):
dt = self.lmp.extract_global("dt")
ftm2v = self.lmp.extract_global("ftm2v")
self.ntypes = self.lmp.extract_global("ntypes")
self.dtv = dt
self.dtf = 0.5 * dt * ftm2v
@property
def step_respa(self):
if not self._step_respa:
self._step_respa = self.lmp.extract_global("respa_dt")
return self._step_respa
def initial_integrate(self, vflag):
nlocal = self.lmp.extract_global("nlocal")
mass = self.lmp.extract_atom("mass")
atype = self.lmp.extract_atom("type")
x = self.lmp.extract_atom("x")
v = self.lmp.extract_atom("v")
f = self.lmp.extract_atom("f")
for i in range(nlocal):
dtfm = self.dtf / mass[int(atype[i])]
v[i][0] += dtfm * f[i][0]
v[i][1] += dtfm * f[i][1]
v[i][2] += dtfm * f[i][2]
x[i][0] += self.dtv * v[i][0]
x[i][1] += self.dtv * v[i][1]
x[i][2] += self.dtv * v[i][2]
def final_integrate(self):
nlocal = self.lmp.extract_global("nlocal")
mass = self.lmp.extract_atom("mass")
atype = self.lmp.extract_atom("type")
v = self.lmp.extract_atom("v")
f = self.lmp.extract_atom("f")
for i in range(nlocal):
dtfm = self.dtf / mass[int(atype[i])]
v[i][0] += dtfm * f[i][0]
v[i][1] += dtfm * f[i][1]
v[i][2] += dtfm * f[i][2]
def initial_integrate_respa(self, vflag, ilevel, iloop):
ftm2v = self.lmp.extract_global("ftm2v")
self.dtv = self.step_respa[ilevel]
self.dtf = 0.5 * self.step_respa[ilevel] * ftm2v
# innermost level - NVE update of v and x
# all other levels - NVE update of v
if ilevel == 0:
self.initial_integrate(vflag)
else:
self.final_integrate()
def final_integrate_respa(self, ilevel, iloop):
ftm2v = self.lmp.extract_global("ftm2v")
self.dtf = 0.5 * self.step_respa[ilevel] * ftm2v
self.final_integrate()
def reset_dt(self):
dt = self.lmp.extract_global("dt")
ftm2v = self.lmp.extract_global("ftm2v")
self.dtv = dt;
self.dtf = 0.5 * dt * ftm2v;