Create dihedral-charmmfsw-kokkos.yaml
This commit is contained in:
alphataubio
98
unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml
Normal file
98
unittest/force-styles/tests/dihedral-charmmfsw-kokkos.yaml
Normal file
@ -0,0 +1,98 @@
|
|||||||
|
---
|
||||||
|
lammps_version: 17 Apr 2024
|
||||||
|
tags: generated
|
||||||
|
date_generated: Fri Jun 7 16:23:40 2024
|
||||||
|
epsilon: 5e-12
|
||||||
|
skip_tests:
|
||||||
|
prerequisites: ! |
|
||||||
|
atom full
|
||||||
|
dihedral charmmfsw
|
||||||
|
pair lj/charmmfsw/coul/long
|
||||||
|
kspace ewald
|
||||||
|
pre_commands: ! ""
|
||||||
|
post_commands: ! |
|
||||||
|
special_bonds charmm
|
||||||
|
pair_style lj/charmmfsw/coul/long 7.0 8.0
|
||||||
|
pair_coeff * * 0.1 3.0
|
||||||
|
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
|
||||||
|
dihedral_style: charmmfsw
|
||||||
|
dihedral_coeff: ! |
|
||||||
|
1 75.0 2 160 0.5
|
||||||
|
2 45.0 4 120 1.0
|
||||||
|
3 56.0 0 110 0.0
|
||||||
|
4 23.0 1 180 0.5
|
||||||
|
5 19.0 3 90 1.0
|
||||||
|
extract: ! ""
|
||||||
|
natoms: 29
|
||||||
|
init_energy: 1317.959844120986
|
||||||
|
init_stress: ! |2-
|
||||||
|
1.1266474992363544e+02 -1.4270359924600985e+01 -9.8394389999034431e+01 -1.4122826669412839e+02 1.1178234052730829e+02 -5.8711817976295805e+01
|
||||||
|
init_forces: ! |2
|
||||||
|
1 -8.4495823087185045e+00 -4.2093267311705702e+01 1.3127601096975565e+02
|
||||||
|
2 3.2955286246430603e+01 1.4197862367303932e+01 6.5737468396698198e+00
|
||||||
|
3 5.5379495674167998e+01 1.1132071223210043e+02 -3.9482412875033083e+02
|
||||||
|
4 -1.1858181316779913e+02 -2.8990527442440381e+01 1.2941802628776989e+02
|
||||||
|
5 -1.1725492019162079e+01 4.9957619825587676e+00 -3.0833481208284885e-02
|
||||||
|
6 1.0265333887870889e+02 2.6871874547968563e+01 1.1613264119135926e+02
|
||||||
|
7 -8.8669444103938488e+01 -2.3270351424100422e+01 3.3781558210189599e+00
|
||||||
|
8 -5.6033173544494232e+01 1.5086553258749724e+01 -6.4873650226542736e+01
|
||||||
|
9 -1.0305783201835528e+02 -4.1694415283402950e+00 3.5635076710354952e+01
|
||||||
|
10 -4.3800895211309843e+01 -1.5717189146372669e+02 1.3863857167187743e+02
|
||||||
|
11 -2.1612127645703450e+02 -3.3255620636228798e+02 1.4567907068057804e+02
|
||||||
|
12 7.0801896755869336e+01 -4.9080793932425259e+01 1.0551732324411901e+01
|
||||||
|
13 1.3070532642211209e+01 3.5439498581558277e+00 -1.7387037727207378e+01
|
||||||
|
14 2.1125526955379084e+02 4.1303923294612446e+02 -1.8185565171257250e+02
|
||||||
|
15 6.6273615987383451e+01 7.9487781984517156e+01 -9.6811594036094661e+01
|
||||||
|
16 7.8648715327068601e+01 3.2632780804105394e+01 5.6133424643389045e+00
|
||||||
|
17 1.6997670471627025e+01 -6.3564865442710733e+01 3.0643412719807134e+01
|
||||||
|
18 -2.9782217093586932e-01 9.0977876216714204e-01 5.3713429327160087e+00
|
||||||
|
19 -6.6315223000143964e-01 -1.7839727477482548e+00 -1.1513239800708586e+00
|
||||||
|
20 2.0674863286431353e-01 7.2059999679532930e-02 -1.6408287496352498e+00
|
||||||
|
21 -1.8073798905964571e+00 2.1168316232834064e-01 4.1082142847656966e+00
|
||||||
|
22 3.2816238237015610e-01 2.8407694001718581e-01 -1.6814470254759213e+00
|
||||||
|
23 7.0151519587332423e-01 3.9079005819215124e-01 -1.5341532061974170e+00
|
||||||
|
24 1.1307164354518966e+00 -2.5367929767337531e+00 1.5248610042874839e+00
|
||||||
|
25 -1.4493138048482663e+00 8.2285992018801579e-01 -1.7696224878524753e+00
|
||||||
|
26 -3.8764215782897815e-01 1.1220736742810804e+00 -7.9026410030298877e-01
|
||||||
|
27 -1.6517613920874896e-01 -2.6637900606557841e+00 7.6582304907420817e-01
|
||||||
|
28 -1.1637543282823337e-01 1.2457697274803017e+00 -4.7750942874139402e-01
|
||||||
|
29 9.2340647324242942e-01 1.6462984669571890e+00 -4.8198403955260793e-01
|
||||||
|
run_energy: 1317.1311369402445
|
||||||
|
run_stress: ! |2-
|
||||||
|
1.1432070958868700e+02 -1.5600786121398151e+01 -9.8719923467288822e+01 -1.4093405614329879e+02 1.1435750690497653e+02 -5.7663186847584967e+01
|
||||||
|
run_forces: ! |2
|
||||||
|
1 -8.0518901941899230e+00 -4.3096367090096322e+01 1.3313778139599958e+02
|
||||||
|
2 3.2013481991506723e+01 1.4077346397605854e+01 6.2522352366075085e+00
|
||||||
|
3 5.5810044522534213e+01 1.1281742601031006e+02 -3.9725644902356771e+02
|
||||||
|
4 -1.1794544358562118e+02 -2.8707833770490584e+01 1.2954158597198622e+02
|
||||||
|
5 -1.1838945174304827e+01 4.8504969435155152e+00 -1.1256430929176942e-01
|
||||||
|
6 1.0008131471340151e+02 2.3988695498148282e+01 1.1752209732799237e+02
|
||||||
|
7 -8.8605890744643219e+01 -2.3973375104438055e+01 3.5418409020883734e+00
|
||||||
|
8 -5.2308514081929204e+01 1.9010432786021454e+01 -6.6050455196203870e+01
|
||||||
|
9 -1.0293882135382280e+02 -3.5526976911569950e+00 3.5171689213174361e+01
|
||||||
|
10 -4.6209455515089303e+01 -1.5994970942668488e+02 1.3945177765533629e+02
|
||||||
|
11 -2.0733422054084303e+02 -3.1385034825718981e+02 1.3668559958848857e+02
|
||||||
|
12 7.1264960283730915e+01 -4.9640326359414779e+01 1.0687314258110199e+01
|
||||||
|
13 1.2743209574749716e+01 3.5012831066691179e+00 -1.6986768868030108e+01
|
||||||
|
14 2.0170735537873088e+02 3.9584168841694702e+02 -1.7312142652232615e+02
|
||||||
|
15 6.7008060372700498e+01 7.9875982479596885e+01 -9.7075109158087457e+01
|
||||||
|
16 8.0101160152015950e+01 3.3807719530525624e+01 5.7541986688502380e+00
|
||||||
|
17 1.6098998929351538e+01 -6.4721248656229804e+01 3.0611178795194018e+01
|
||||||
|
18 -2.9822135623464524e-01 9.0947655129928451e-01 5.3657226225040500e+00
|
||||||
|
19 -6.6526653675195813e-01 -1.7871810919897348e+00 -1.1480977567792316e+00
|
||||||
|
20 2.1028884230638495e-01 7.5822131484023461e-02 -1.6377040958987441e+00
|
||||||
|
21 -1.8053872424510746e+00 2.1708045024223613e-01 4.1012209567019573e+00
|
||||||
|
22 3.2722543009028110e-01 2.8074937789538984e-01 -1.6785706033402996e+00
|
||||||
|
23 7.0113324051430059e-01 3.8742198701747005e-01 -1.5306723636576418e+00
|
||||||
|
24 1.1285374821310161e+00 -2.5289449949122149e+00 1.5163247086300022e+00
|
||||||
|
25 -1.4473049896166936e+00 8.2044874733470075e-01 -1.7626433223928939e+00
|
||||||
|
26 -3.8678075096816217e-01 1.1184903887538962e+00 -7.8645933205507257e-01
|
||||||
|
27 -1.6232096948469099e-01 -2.6617496295624394e+00 7.5993032616360967e-01
|
||||||
|
28 -1.1760372999850954e-01 1.2449226724055906e+00 -4.7476190178894107e-01
|
||||||
|
29 9.2029585218534626e-01 1.6442985963932129e+00 -4.7881517440734922e-01
|
||||||
|
...
|
||||||
Reference in New Issue
Block a user