add tests for dreiding h-bond potentials
This commit is contained in:
Axel Kohlmeyer
93
unittest/force-styles/tests/mol-pair-hbond_dreiding_lj.yaml
Normal file
93
unittest/force-styles/tests/mol-pair-hbond_dreiding_lj.yaml
Normal file
@ -0,0 +1,93 @@
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---
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lammps_version: 19 Nov 2024
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tags:
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date_generated: Sat Feb 1 01:49:25 2025
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epsilon: 2e-13
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skip_tests: single
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prerequisites: ! |
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atom full
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pair hbond/dreiding/lj
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pre_commands: ! |
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variable newton_pair delete
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if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: hybrid/overlay zero 8.0 hbond/dreiding/lj 4 6.5 8.0 90.0
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pair_coeff: ! |
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* * zero
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1 1 hbond/dreiding/lj 2 i 9.5 2.75 4 9.0 11.0 90.0
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4 4 hbond/dreiding/lj 2 j 9.5 2.75 4 9.0 11.0 90.0
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4 4 hbond/dreiding/lj 2 i 9.5 2.75 4 9.0 11.0 90.0
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5 5 hbond/dreiding/lj 2 i 9.5 2.75 4 9.0 11.0 90.0
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extract: ! ""
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natoms: 29
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init_vdwl: -0.0039550624184713935
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init_coul: 0
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init_stress: ! |-
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||||||
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-1.7619505182187495e-02 4.6615567897571797e-03 -1.3158550650337261e-02 -1.5582288268620114e-02 -8.9206994201005124e-03 6.5960226980832284e-03
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init_forces: ! |2
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||||||
|
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
3 5.5689469466357402e-03 5.9000731020364839e-03 1.5089856158237650e-03
|
||||||
|
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
7 -1.6560504351754118e-03 -3.2070229869083906e-04 -3.2784430007018325e-03
|
||||||
|
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
12 2.4087130577265817e-02 3.3021402165107480e-03 -1.3306938279633678e-03
|
||||||
|
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
15 -2.9656077523901557e-02 -9.2022133185472310e-03 -1.7829178786039727e-04
|
||||||
|
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
18 3.1088310222211475e-03 8.5996082018974258e-03 -7.6179927001336538e-03
|
||||||
|
19 -1.4527805870457357e-03 -8.2789059032065855e-03 1.0896435700835486e-02
|
||||||
|
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
21 -1.1996992409895078e-04 1.5578050084928617e-04 5.4620886435947339e-04
|
||||||
|
22 4.4535600315841092e-06 2.5245324414206165e-05 -4.5252284473960403e-06
|
||||||
|
23 5.5026474234509448e-05 -5.4151395403987808e-05 1.2261539872556297e-04
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||||||
|
24 -1.2662103100043406e-04 -6.7216178046269209e-04 -3.5976261053283936e-04
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||||||
|
25 4.4813504106837405e-06 3.8621278650733499e-04 1.3620390354222549e-04
|
||||||
|
26 -2.8301144681911546e-04 1.3309698058366082e-04 -8.9016610307438189e-05
|
||||||
|
27 1.4640770130294018e-03 -1.4977989593974335e-04 1.3132880850232634e-06
|
||||||
|
28 -1.2809303281578990e-04 -5.6486041497190984e-04 -1.3090690447954922e-04
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||||||
|
29 -8.7034296297188905e-04 7.4061789442384472e-04 -2.2213010094506228e-04
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||||||
|
run_vdwl: -0.004059938083580857
|
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|
run_coul: 0
|
||||||
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run_stress: ! |-
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||||||
|
-1.8058022987316610e-02 4.7940313046311231e-03 -1.3765192596926677e-02 -1.5778801839615390e-02 -9.1268024807640083e-03 6.9176691574607428e-03
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||||||
|
run_forces: ! |2
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||||||
|
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
3 5.7617000614993688e-03 6.0340965044285155e-03 1.5527233683860922e-03
|
||||||
|
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
7 -1.7380479507578246e-03 -3.2315380097612707e-04 -3.4632922869060763e-03
|
||||||
|
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
12 2.4695154004000578e-02 3.4574387070917616e-03 -1.3105933732420294e-03
|
||||||
|
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
15 -3.0456854065499944e-02 -9.4915352115202776e-03 -2.4212999514406286e-04
|
||||||
|
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
18 3.2560618322213463e-03 9.0497773208961813e-03 -8.0501968525535199e-03
|
||||||
|
19 -1.5180138814635219e-03 -8.7266235199200543e-03 1.1513489139459597e-02
|
||||||
|
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
21 -1.2097250634614709e-04 1.5633328028091982e-04 5.4507527854953078e-04
|
||||||
|
22 4.4390345165041884e-06 2.5124312785273060e-05 -4.5562155150322154e-06
|
||||||
|
23 5.5487545206492074e-05 -5.4871188589889578e-05 1.2428332364554319e-04
|
||||||
|
24 -1.2653979242995757e-04 -6.6993621062698730e-04 -3.5746656284818220e-04
|
||||||
|
25 3.9286304743663775e-06 3.8389149771543042e-04 1.3480058602335091e-04
|
||||||
|
26 -2.8298285352254147e-04 1.3330590217031443e-04 -8.9324423554374232e-05
|
||||||
|
27 1.4620517705301336e-03 -1.4897462304371538e-04 8.8582595203460520e-06
|
||||||
|
28 -1.2716150181797504e-04 -5.6507803760676612e-04 -1.3223614355467226e-04
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||||||
|
29 -8.6825032661087505e-04 7.4020506691542076e-04 -2.2943410226651008e-04
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||||||
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...
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@ -0,0 +1,94 @@
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---
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lammps_version: 19 Nov 2024
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tags:
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date_generated: Sat Feb 1 01:59:00 2025
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epsilon: 2e-13
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skip_tests: single
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prerequisites: ! |
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atom full
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pair hbond/dreiding/lj/angleoffset
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pre_commands: ! |
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variable newton_pair delete
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if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: ! |
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hybrid/overlay zero 8.0 hbond/dreiding/lj/angleoffset 4 6.5 8.0 120.0 170.0
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pair_coeff: ! |
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* * zero
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1 1 hbond/dreiding/lj/angleoffset 2 i 9.5 2.75 4 9.0 11.0 120.0 135.0
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4 4 hbond/dreiding/lj/angleoffset 2 j 9.5 2.75 4 9.0 11.0 120.0 135.0
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4 4 hbond/dreiding/lj/angleoffset 2 i 9.5 2.75 4 9.0 11.0 120.0 135.0
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5 5 hbond/dreiding/lj/angleoffset 2 i 9.5 2.75 4 9.0 11.0 120.0 135.0
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extract: ! ""
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natoms: 29
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||||||
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init_vdwl: -2.3677535566368935
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init_coul: 0
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||||||
|
init_stress: ! |-
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||||||
|
-1.0045680035486175e+01 -8.9577355727195993e+00 -1.2636161391811950e+01 -5.1466987876289050e+00 2.0475277327527350e+00 4.2475890759914384e-02
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||||||
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init_forces: ! |2
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||||||
|
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
3 8.8002467435548193e-01 -1.9374380093943135e-02 -1.3536614910869868e-01
|
||||||
|
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
5 1.3994133933759717e-01 -7.3155075285514681e-02 -1.3232679875280684e-01
|
||||||
|
6 2.3390276639450658e+00 1.3929632368873501e+00 -1.2721862719425576e+00
|
||||||
|
7 4.1378726621178624e-01 1.4354926433685329e+00 -1.5148780956797432e+00
|
||||||
|
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
12 5.9015854095579225e+00 3.5912219879960170e+00 -2.6982007191973478e+00
|
||||||
|
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
14 -2.6278669841375901e+00 9.0634523961625268e-01 5.9886902565918279e+00
|
||||||
|
15 -6.5782792369352947e+00 -5.8399272399216393e+00 -1.7748671177613611e+00
|
||||||
|
16 -5.4432866123182044e-02 4.1926230801477830e-02 2.4256800170944302e-02
|
||||||
|
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
18 -1.0871996511157387e+00 3.3551409695514178e-01 -3.0926556481030198e+00
|
||||||
|
19 6.7341238490395261e-01 -1.7710067403236747e+00 4.6075337437827635e+00
|
||||||
|
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
21 -2.7876953392389707e-04 1.0283971202469113e-03 -3.6286426408601755e-04
|
||||||
|
22 -6.0652568570342129e-05 1.3910982920033031e-04 3.7172924026368406e-04
|
||||||
|
23 -6.2442440344617252e-05 -9.5945259168002753e-04 1.5599078808312826e-03
|
||||||
|
24 1.4854091583690126e-03 -3.3779115055948103e-03 -2.1121972529056102e-03
|
||||||
|
25 1.5295889868017791e-03 3.5601939758821144e-03 2.5504843102412507e-03
|
||||||
|
26 -4.5638989769642710e-03 -6.8787166242053649e-06 -9.4015250206157545e-04
|
||||||
|
27 1.6523714187438286e-03 5.3787962886091178e-05 5.2266217830512042e-05
|
||||||
|
28 5.2779759112695271e-04 -7.4917632698195269e-05 1.8921402956884896e-04
|
||||||
|
29 -2.2940363523844541e-04 -3.6232844161820845e-04 -1.3083876596823750e-03
|
||||||
|
run_vdwl: -2.379228402118846
|
||||||
|
run_coul: 0
|
||||||
|
run_stress: ! |-
|
||||||
|
-1.0110414920977702e+01 -9.0215523007276754e+00 -1.2645865635634689e+01 -5.1718839774827590e+00 2.0178372157739379e+00 2.5665175333437745e-02
|
||||||
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run_forces: ! |2
|
||||||
|
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
3 8.8127873295642833e-01 -1.9906544411239159e-02 -1.3420880187550055e-01
|
||||||
|
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
5 1.3979875602374409e-01 -7.3044778443509720e-02 -1.3219644950350101e-01
|
||||||
|
6 2.3607870936024593e+00 1.4018820611429474e+00 -1.2583912360420162e+00
|
||||||
|
7 4.1726462115180585e-01 1.4458787085463951e+00 -1.5242839951128935e+00
|
||||||
|
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
12 5.9050640418818130e+00 3.6256092909015694e+00 -2.6563352814327175e+00
|
||||||
|
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
14 -2.6135516025239336e+00 9.1007161593352315e-01 5.9617631587237359e+00
|
||||||
|
15 -6.6189841741764646e+00 -5.8865084117974442e+00 -1.8048530523320536e+00
|
||||||
|
16 -5.4392847764046806e-02 4.1896766674153194e-02 2.4221662462054185e-02
|
||||||
|
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
18 -1.0986720982372553e+00 3.3177691431700151e-01 -3.1121489457325686e+00
|
||||||
|
19 6.8140747708544935e-01 -1.7776556228633966e+00 4.6364329408454621e+00
|
||||||
|
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
21 -2.7652686557041810e-04 1.0281905758111819e-03 -3.6821986741366670e-04
|
||||||
|
22 -6.1013835436670601e-05 1.3982244857931519e-04 3.7489037941312067e-04
|
||||||
|
23 -6.5141398761843470e-05 -9.6018466043676387e-04 1.5632647138356425e-03
|
||||||
|
24 1.4916559367037121e-03 -3.3866617725795425e-03 -2.1034085744246556e-03
|
||||||
|
25 1.5289061878072103e-03 3.5683754233383188e-03 2.5504661476227876e-03
|
||||||
|
26 -4.5679115405371055e-03 -6.0750808851146922e-06 -9.4923524150980292e-04
|
||||||
|
27 1.6481334338488271e-03 5.2157477724774604e-05 5.8087954829178114e-05
|
||||||
|
28 5.2782765352719463e-04 -7.4981190270347932e-05 1.8718391398083104e-04
|
||||||
|
29 -2.2592957158090753e-04 -3.6064322128182149e-04 -1.3130294263334345e-03
|
||||||
|
...
|
||||||
@ -0,0 +1,93 @@
|
|||||||
|
---
|
||||||
|
lammps_version: 19 Nov 2024
|
||||||
|
tags:
|
||||||
|
date_generated: Sat Feb 1 01:51:46 2025
|
||||||
|
epsilon: 2e-13
|
||||||
|
skip_tests: single
|
||||||
|
prerequisites: ! |
|
||||||
|
atom full
|
||||||
|
pair hbond/dreiding/morse
|
||||||
|
pre_commands: ! |
|
||||||
|
variable newton_pair delete
|
||||||
|
if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
|
||||||
|
post_commands: ! |
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
input_file: in.fourmol
|
||||||
|
pair_style: hybrid/overlay zero 8.0 hbond/dreiding/morse 2 6.5 8.0 90.0
|
||||||
|
pair_coeff: ! |
|
||||||
|
* * zero
|
||||||
|
1 1 hbond/dreiding/morse 2 i 3.88 1.7241379 2.9 2 9.0 11.0 90.0
|
||||||
|
4 4 hbond/dreiding/morse 2 j 3.88 1.7241379 2.9 2 9.0 11.0 90.0
|
||||||
|
4 4 hbond/dreiding/morse 2 i 3.88 1.7241379 2.9 2 9.0 11.0 90.0
|
||||||
|
5 5 hbond/dreiding/morse 2 i 3.88 1.7241379 2.9 2 9.0 11.0 90.0
|
||||||
|
extract: ! ""
|
||||||
|
natoms: 29
|
||||||
|
init_vdwl: -0.07712154898155199
|
||||||
|
init_coul: 0
|
||||||
|
init_stress: ! |-
|
||||||
|
-2.0555815040127207e-01 1.0435708127191635e-01 -3.8022671311511297e-01 -4.2200873531088111e-02 -6.4061517510495533e-02 2.1770848514791727e-01
|
||||||
|
init_forces: ! |2
|
||||||
|
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
3 9.0634032735353781e-02 5.9305515024019116e-02 1.1572866478371573e-02
|
||||||
|
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
7 -5.1254691216474788e-02 -3.0256447118013410e-03 -1.1335017513443228e-01
|
||||||
|
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
12 2.6407114918833618e-01 5.0758695140834705e-02 -9.4403855055405321e-03
|
||||||
|
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
15 -3.5470518192368999e-01 -1.1006421016485382e-01 -2.1324809728310405e-03
|
||||||
|
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
18 1.0028195528671406e-01 2.8241546417143726e-01 -2.5437392256678920e-01
|
||||||
|
19 -4.9027264070239274e-02 -2.7938981945963592e-01 3.6772409770122150e-01
|
||||||
|
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
21 -3.4646167132829466e-04 1.0057780734468355e-04 2.7119459224275944e-04
|
||||||
|
22 1.3238438871240912e-06 7.5043040100940929e-06 -1.3451476965483783e-06
|
||||||
|
23 7.8251815161621939e-05 -7.7007386768736046e-05 1.7436838631801653e-04
|
||||||
|
24 -2.6350940710360646e-04 -1.0310735399960325e-03 -3.4199190930708632e-04
|
||||||
|
25 8.2177178063063097e-06 6.9227970921650287e-04 2.4403766739544602e-04
|
||||||
|
26 -6.0835906554170460e-04 2.8556577871226789e-04 -1.3047047920640981e-04
|
||||||
|
27 1.4420423893980554e-03 -4.1909276690712878e-05 1.5436947150266308e-05
|
||||||
|
28 -3.8654931390464455e-05 -1.7045923658727606e-04 -3.9504079964068827e-05
|
||||||
|
29 -2.7285069088903754e-04 2.3452184075920920e-04 -1.9172597693237496e-04
|
||||||
|
run_vdwl: -0.07897339543857107
|
||||||
|
run_coul: 0
|
||||||
|
run_stress: ! |-
|
||||||
|
-2.0884929295315977e-01 1.0366470752908125e-01 -3.8757422764631450e-01 -4.0116587703156611e-02 -6.4617436454370389e-02 2.2075730880478209e-01
|
||||||
|
run_forces: ! |2
|
||||||
|
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
3 9.2082602977131153e-02 5.9333258708921026e-02 1.1624296234062716e-02
|
||||||
|
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
7 -5.1832061060763324e-02 -2.4527311435767543e-03 -1.1565130372766819e-01
|
||||||
|
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
12 2.6531791684448869e-01 5.2047541639125859e-02 -8.7826442124568742e-03
|
||||||
|
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
15 -3.5740051982161986e-01 -1.1138080034804689e-01 -2.8416520216058422e-03
|
||||||
|
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
18 1.0129160837157508e-01 2.8678703534150074e-01 -2.5948803151797345e-01
|
||||||
|
19 -4.9459547310811758e-02 -2.8433430419792399e-01 3.7513933524564169e-01
|
||||||
|
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
21 -3.4702009336701667e-04 1.0084488641191048e-04 2.7070965662756195e-04
|
||||||
|
22 1.3255827510450142e-06 7.5026124632938171e-06 -1.3605752968712578e-06
|
||||||
|
23 7.8270664976558296e-05 -7.7401233386358009e-05 1.7531390831766061e-04
|
||||||
|
24 -2.6154137350302588e-04 -1.0314499468434138e-03 -3.3975633031274182e-04
|
||||||
|
25 7.2803847838700885e-06 6.9224424631054017e-04 2.4296425208674024e-04
|
||||||
|
26 -6.0871941891042021e-04 2.8610679758922432e-04 -1.3136371682340105e-04
|
||||||
|
27 1.4407149493681892e-03 -4.1844951444020576e-05 1.7772120113253564e-05
|
||||||
|
28 -3.8375477045704545e-05 -1.7053226562098212e-04 -3.9906929364317139e-05
|
||||||
|
29 -2.7193521905349529e-04 2.3452985451980586e-04 -1.9437238534788506e-04
|
||||||
|
...
|
||||||
@ -0,0 +1,94 @@
|
|||||||
|
---
|
||||||
|
lammps_version: 19 Nov 2024
|
||||||
|
tags:
|
||||||
|
date_generated: Sat Feb 1 01:58:54 2025
|
||||||
|
epsilon: 2e-13
|
||||||
|
skip_tests: single
|
||||||
|
prerequisites: ! |
|
||||||
|
atom full
|
||||||
|
pair hbond/dreiding/morse/angleoffset
|
||||||
|
pre_commands: ! |
|
||||||
|
variable newton_pair delete
|
||||||
|
if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
|
||||||
|
post_commands: ! |
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
input_file: in.fourmol
|
||||||
|
pair_style: ! |
|
||||||
|
hybrid/overlay zero 8.0 hbond/dreiding/morse/angleoffset 2 6.5 8.0 120.0 170.0
|
||||||
|
pair_coeff: ! |
|
||||||
|
* * zero
|
||||||
|
1 1 hbond/dreiding/morse/angleoffset 2 i 3.88 1.7241379 2.9 2 9.0 11.0 120.0 135.0
|
||||||
|
4 4 hbond/dreiding/morse/angleoffset 2 j 3.88 1.7241379 2.9 2 9.0 11.0 120.0 135.0
|
||||||
|
4 4 hbond/dreiding/morse/angleoffset 2 i 3.88 1.7241379 2.9 2 9.0 11.0 120.0 135.0
|
||||||
|
5 5 hbond/dreiding/morse/angleoffset 2 i 3.88 1.7241379 2.9 2 9.0 11.0 120.0 135.0
|
||||||
|
extract: ! ""
|
||||||
|
natoms: 29
|
||||||
|
init_vdwl: -3.5096377325675956
|
||||||
|
init_coul: 0
|
||||||
|
init_stress: ! |-
|
||||||
|
-6.3186200946929167e+00 -7.9368239482189518e+00 -1.0134945857423238e+01 -3.2246711803230022e+00 2.2254089978037950e+00 5.7539194539906990e-01
|
||||||
|
init_forces: ! |2
|
||||||
|
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
3 1.4240904755256723e+00 -3.2950514965566280e-01 -3.1290177991003543e-01
|
||||||
|
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
5 2.7142170689071471e-01 -1.4188713282079174e-01 -2.5665300728775797e-01
|
||||||
|
6 -1.4801586142214629e-01 1.0699386611410953e+00 -6.0135661447512467e-01
|
||||||
|
7 5.3518589817461271e-01 1.5272896498257909e+00 -1.3921449698629449e+00
|
||||||
|
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
12 4.5616750731557225e+00 2.0016733409712275e+00 -2.1448376884234586e+00
|
||||||
|
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
14 -1.8837854472607014e+00 7.6104772633690498e-01 4.2961043227589402e+00
|
||||||
|
15 -4.0673035407237705e+00 -3.4997007371179505e+00 -1.0171200059632148e+00
|
||||||
|
16 -1.5808240616549102e-01 1.3843329114517686e-01 3.6764773300651435e-02
|
||||||
|
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
18 -1.1060472607021432e+00 -2.5981768517950421e-02 -2.5137276422698869e+00
|
||||||
|
19 5.7086136252753061e-01 -1.5013078813078404e+00 3.9058726121328320e+00
|
||||||
|
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
21 -5.7491418379274713e-04 3.0261624754005732e-04 2.2916473648388361e-04
|
||||||
|
22 -9.8559570221787177e-05 3.0417491975132552e-05 3.4191505184844652e-04
|
||||||
|
23 -1.8859939253140884e-05 -2.8721722164729333e-04 4.6721692184799779e-04
|
||||||
|
24 -8.1837153976642180e-04 -1.3398119484861689e-03 -1.2272376761381647e-03
|
||||||
|
25 6.0616687122078659e-04 1.4446755158460632e-03 1.0295960060226405e-03
|
||||||
|
26 -1.8906126645904103e-03 4.9943203686937775e-06 -3.5691568809749410e-04
|
||||||
|
27 2.0423960483977994e-03 -5.7673276886988751e-04 -4.5157450544399075e-04
|
||||||
|
28 8.9811985390184752e-04 4.2254804752218743e-04 4.1501145451916749e-04
|
||||||
|
29 -1.4536487589592609e-04 -1.4896842487842051e-06 -4.4717630104248622e-04
|
||||||
|
run_vdwl: -3.517286804292988
|
||||||
|
run_coul: 0
|
||||||
|
run_stress: ! |-
|
||||||
|
-6.3410166553407770e+00 -7.9592758161065280e+00 -1.0138049334443931e+01 -3.2256302506163523e+00 2.2149336994073563e+00 5.6372209224133285e-01
|
||||||
|
run_forces: ! |2
|
||||||
|
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
3 1.4231484312527738e+00 -3.3026042763239660e-01 -3.1153835350334336e-01
|
||||||
|
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
5 2.7099603671016548e-01 -1.4159530161432804e-01 -2.5625897291352556e-01
|
||||||
|
6 -1.3797104870631000e-01 1.0696976402082368e+00 -5.9816503713785374e-01
|
||||||
|
7 5.3745728250810021e-01 1.5326650906404748e+00 -1.3957261111901145e+00
|
||||||
|
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
12 4.5521103945743580e+00 2.0088383351389192e+00 -2.1283471349150886e+00
|
||||||
|
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
14 -1.8784184443631613e+00 7.6474554806201334e-01 4.2874324751701529e+00
|
||||||
|
15 -4.0719618931452484e+00 -3.5097154339717243e+00 -1.0297921201340294e+00
|
||||||
|
16 -1.5790347632257765e-01 1.3828963980927983e-01 3.6669143433687226e-02
|
||||||
|
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
18 -1.1129608926078332e+00 -3.1255647589324198e-02 -2.5201773431404120e+00
|
||||||
|
19 5.7550361009973294e-01 -1.5014094430511506e+00 3.9159034543305267e+00
|
||||||
|
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||||
|
21 -5.7505641109121207e-04 3.0214223626672459e-04 2.2825265859075745e-04
|
||||||
|
22 -9.8550382447785582e-05 3.0815868769738694e-05 3.4333792723925015e-04
|
||||||
|
23 -1.9668835533933137e-05 -2.8708711486036183e-04 4.6769002148283145e-04
|
||||||
|
24 -8.1540973361977085e-04 -1.3444963521802775e-03 -1.2242390653782144e-03
|
||||||
|
25 6.0633878322232954e-04 1.4494406392014422e-03 1.0305743705191716e-03
|
||||||
|
26 -1.8923460324841970e-03 5.3377648171984155e-06 -3.6057802041638512e-04
|
||||||
|
27 2.0400880126746315e-03 -5.7744782180381698e-04 -4.4877347378119149e-04
|
||||||
|
28 8.9837453242585911e-04 4.2277075888104101e-04 4.1392975505448524e-04
|
||||||
|
29 -1.4376993314592140e-04 -1.4759790916891481e-06 -4.5019417331070537e-04
|
||||||
|
...
|
||||||
Reference in New Issue
Block a user