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Merge branch 'gpu-bugfix' into gpu-unittest

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This commit is contained in:
Axel Kohlmeyer
2020-08-27 19:01:02 -04:00
parent e218d8421e b1cca2cf74
commit b1b9fe8d24
1 changed files with 17 additions and 17 deletions
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34
unittest/force-styles/tests/mol-pair-beck.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 24 Aug 2020
date_generated: Thu Aug 27 17:07:12 202
date_generated: Thu Aug 27 18:59:06 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -11,21 +11,21 @@ post_commands: ! |
input_file: in.fourmol
pair_style: beck 8.0
pair_coeff: ! |
1 1 373819.598904137 28.2055530290112 2.54311150773344 6.45119303700108 1.00000009333875e-08
1 2 188732.867506666 1.58535069063336 1.80358763111607 9.22323106962691 1.00000503923374e-08
1 3 372929.117857172 62.5861808655412 2.89012293867672 5.65785853622366 1.00000008354245e-08
1 4 323052.282999525 48.6736288965369 2.84043234225428 5.75901418612889 1.00000000000005e-08
1 5 323052.282999525 48.6736288965369 2.84043234225428 5.75901418612889 1.00000000000005e-08
2 2 159049.022501004 0.00299336324397673 0.275490844625076 16.6523193856799 0.000241724498519473
2 3 187701.2954677 4.86307856902706 2.14815357618356 7.68261383618445 1e-08
2 4 218203.981020928 0.000517174660531575 0.734503042998842 34.4348522827006 0.0467412026179555
2 5 162661.754085342 3.63344256996623 2.09887538642021 7.87041640419657 1e-08
3 3 372527.864673419 126.509975185435 3.23969692979246 5.03860977983238 1.00000000000002e-08
3 4 322636.906088166 99.5609187066356 3.18951570321296 5.11860757194132 1.00000000017633e-08
3 5 322636.906088166 99.5609187066356 3.18951570321296 5.11860757194132 1.00000000017633e-08
4 4 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08
4 5 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08
5 5 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08
1 1 373819.598904137 28.2055530290112 2.54311150773344 6.45119303700108 1.00000009333875e-08
1 2 188732.867506666 1.58535069063336 1.80358763111607 9.22323106962691 1.00000503923374e-08
1 3 372929.117857172 62.5861808655412 2.89012293867672 5.65785853622366 1.00000008354245e-08
1 4 323052.282999525 48.6736288965369 2.84043234225428 5.75901418612889 1.00000000000005e-08
1 5 323052.282999525 48.6736288965369 2.84043234225428 5.75901418612889 1.00000000000005e-08
2 2 159049.022501004 0.00299336324397673 0.275490844625076 16.6523193856799 0.000241724498519473
2 3 187701.2954677 4.86307856902706 2.14815357618356 7.68261383618445 1e-08
2 4 218203.981020928 0.000517174660531575 0.734503042998842 34.4348522827006 0.0467412026179555
2 5 162661.754085342 3.63344256996623 2.09887538642021 7.87041640419657 1e-08
3 3 372527.864673419 126.509975185435 3.23969692979246 5.03860977983238 1.00000000000002e-08
3 4 322636.906088166 99.5609187066356 3.18951570321296 5.11860757194132 1.00000000017633e-08
3 5 322636.906088166 99.5609187066356 3.18951570321296 5.11860757194132 1.00000000017633e-08
4 4 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08
4 5 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08
5 5 279437.56732576 78.2341704275754 3.13943017396948 5.20120131244272 1.00000000000006e-08
extract: ! ""
natoms: 29
init_vdwl: 190.036082315631
@ -62,7 +62,7 @@ init_forces: ! |2
27 9.4354114467686365e+00 -5.0365804752932377e+01 1.8995723437358020e+01
28 -3.8516188448751151e+01 1.6552971779437446e+01 -2.6060734296883002e+01
29 2.9089205657689586e+01 3.3820165138501068e+01 7.0599695508939604e+00
run_vdwl: 1428.78447161318
run_vdwl: 144.638406973716
run_coul: 0
run_stress: ! |2-
3.3133682607050150e+02 3.4060217164649231e+02 4.8454706072210047e+02 -7.9080499174653568e+01 3.3297144014338656e+01 5.7256788667282045e+01