add unit test for dihedral styles table and table/cut
This commit is contained in:
Axel Kohlmeyer
86
unittest/force-styles/tests/dihedral-table_cut_linear.yaml
Normal file
86
unittest/force-styles/tests/dihedral-table_cut_linear.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
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
86
unittest/force-styles/tests/dihedral-table_cut_spline.yaml
Normal file
@ -0,0 +1,86 @@
|
||||
---
|
||||
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
|
||||
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_linear.yaml
Normal file
86
unittest/force-styles/tests/dihedral-table_linear.yaml
Normal file
@ -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 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
|
||||
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: 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
|
||||
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_spline.yaml
Normal file
86
unittest/force-styles/tests/dihedral-table_spline.yaml
Normal file
@ -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
|
||||
8 2.2568717307036252e+02 1.6221073791401761e+02 5.7667169771245945e+01
|
||||
9 -2.0794865262354030e+00 5.0314964866185363e+00 -7.5468527912272698e-01
|
||||
10 -4.0476567716026062e+02 -4.7270660864081441e+02 -9.9999223852109083e+01
|
||||
11 3.9909170153607846e+01 2.0810704891869841e+02 -1.3665197982219311e+02
|
||||
12 6.2493704712199360e+01 7.0253447706808217e+01 1.9569964315907762e+02
|
||||
13 2.9234925386176613e+01 6.7200938680873065e+01 1.4104379788150430e+02
|
||||
14 7.2099736473223771e+01 -1.0032854908984555e+02 -3.5674421413108355e+01
|
||||
15 -1.0059762925477315e+02 3.4057372933448626e+01 -1.0291545484092256e+02
|
||||
16 -9.2273704605935819e+01 -1.2566881267739232e+02 -6.3115663802590909e+01
|
||||
17 1.7540250771683569e+02 1.4403773516355182e+02 2.8253270705477295e+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: 786.186636054773
|
||||
run_stress: ! |-
|
||||
-1.5982910389343505e+02 -7.4774149450379937e+01 2.3460325334381506e+02 -2.3353349487854388e+02 3.4161194489304893e+02 -1.5958869300328692e+02
|
||||
run_forces: ! |2
|
||||
1 -2.2302877568136338e+01 4.0672550148970281e+01 -9.0501596555606994e+01
|
||||
2 -7.6795596366469354e+00 3.9696255711631245e+00 -3.7581781934774909e+00
|
||||
3 9.2113037896352481e+01 -1.3743858578373496e+02 8.2424527928857074e+01
|
||||
4 -4.8297128431903225e+01 -8.1171172458509702e+00 6.4789088257516795e+01
|
||||
5 -6.2249945655197145e+01 2.2813353706915890e+01 -5.3758960971523750e+00
|
||||
6 9.1082266941280153e+01 1.3760435384789912e+02 -3.9497610389853719e+01
|
||||
7 -4.6896901941201634e+01 -5.0626903993409201e+01 8.3785409954385486e+00
|
||||
8 2.2272760597411565e+02 1.5895499661752211e+02 5.7194518486415930e+01
|
||||
9 -1.3424389468966993e+00 5.5961120653727576e+00 -1.0522843110369067e+00
|
||||
10 -4.0569661746613480e+02 -4.7090645573337184e+02 -9.7628440089732422e+01
|
||||
11 4.2260633619776542e+01 2.0874271121537350e+02 -1.3676519708069108e+02
|
||||
12 6.2351939732772273e+01 6.8740733319529681e+01 1.9368291661547465e+02
|
||||
13 2.9034913906341565e+01 6.7392732862315881e+01 1.4128237934676201e+02
|
||||
14 7.1584708176938221e+01 -9.9391162142709391e+01 -3.5112483055478720e+01
|
||||
15 -1.0011391207749671e+02 3.3797184006896543e+01 -1.0280672266200776e+02
|
||||
16 -9.3370883891440556e+01 -1.2693997492906119e+02 -6.3467168010540369e+01
|
||||
17 1.7679515936747723e+02 1.4513584646617855e+02 2.8213604815112788e+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
|
||||
...
|
||||
3621
unittest/force-styles/tests/harmonic_dihedral.txt
Normal file
3621
unittest/force-styles/tests/harmonic_dihedral.txt
Normal file
File diff suppressed because it is too large
Load Diff
Reference in New Issue
Block a user