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add test for lj/smooth/linear and gaus/cut

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This commit is contained in:
Axel Kohlmeyer
2020-08-07 18:13:58 -04:00
parent e169a5c785
commit 9f469623c0
2 changed files with 155 additions and 65 deletions
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90
unittest/force-styles/tests/mol-pair-gauss_cut.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Aug 7 18:12:54 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair gauss/cut
pre_commands: ! ""
post_commands: ! |
pair_modify mix geometric
input_file: in.fourmol
pair_style: gauss/cut 8.0
pair_coeff: ! |
1 1 0.02 0.176 0.1
2 2 0.005 1.1 0.1
2 4 0.005 4.4 0.2
3 3 0.02 0.107421875 0.1
4 4 0.015 0.114464099895942 0.05
5 5 0.015 0.114464099895942 0.05
extract: ! ""
natoms: 29
init_vdwl: 0.0295944473865795
init_coul: 0
init_stress: ! |2-
8.9084078901764965e-02 1.4344526020208431e-01 -4.5675567211783404e-02 3.0304038957304099e-02 -3.9550748441137241e-02 -3.6653682970828876e-02
init_forces: ! |2
1 -2.0201134004572881e-11 -1.6623973955383726e-11 2.3776159085297324e-11
2 1.1484900066771051e-08 -3.7924360565686717e-07 -2.1546872745305619e-07
3 7.1860560269583808e-11 4.3102284353703728e-11 -1.5144152510258755e-10
4 -2.4269801634510237e-02 -9.9687785985950426e-03 1.4809996057392185e-02
5 -3.9535560252925324e-03 3.8406372986636785e-03 -9.4320824958217867e-04
6 -3.7892713354566821e-29 3.0965398444333150e-29 -2.6468988509545022e-29
7 -9.4853225233783537e-03 -2.3507295415190622e-02 1.0038374763464461e-02
8 -3.1949322822467925e-11 -3.4411380870688047e-11 -1.4138682517158209e-10
9 -1.0646503805708700e-04 -4.5783294601145361e-04 5.2969351365385873e-04
10 2.2817777351974470e-11 5.6521654246634195e-11 9.2740648475251329e-11
11 -9.8605665187526790e-07 -1.4283543040027080e-05 4.6576309968651767e-06
12 -8.3888286042661132e-12 -2.0858728719152707e-11 2.5109063623006759e-11
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run_vdwl: 0.0297607377669548
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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27 1.0613799709945434e-18 -7.3652122633088193e-19 7.7457795533500760e-19
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29 1.3677878787179965e-02 5.7688074816616601e-03 -4.3362502235574744e-03
...

130
unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml
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@ -1,15 +1,15 @@
---
lammps_version: 21 Jul 2020
date_generated: Fri Jul 31 00:34:30 202
date_generated: Fri Aug 7 18:09:53 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/smooth
pair lj/smooth/linear
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/smooth 8.0 10.0
pair_style: lj/smooth/linear 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
@ -19,72 +19,72 @@ pair_coeff: ! |
5 5 0.015 3.1
extract: ! ""
natoms: 29
init_vdwl: 749.235620806206
init_vdwl: 7466.11454271316
init_coul: 0
init_stress: ! |2-
2.1793844379835768e+03 2.1988922741449392e+03 4.6653980846747309e+03 -7.5956502661369655e+02 2.4751855764033625e+01 6.6652015106265185e+02
2.1793943517585126e+03 2.1989124976263984e+03 4.6654116437861576e+03 -7.5956709427920396e+02 2.4748878452852320e+01 6.6651954873500767e+02
init_forces: ! |2
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run_vdwl: 146.140201104582
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run_vdwl: 1451.32997824325
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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28 -2.5472504536515963e+01 1.1754667067298493e+01 -1.7174765723168974e+01
29 2.2007723868981163e+01 2.7247158351665757e+01 5.4673625311566338e+00
...