diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml index 0ce8d31d46..e4bc95c263 100644 --- a/unittest/force-styles/tests/manybody-pair-bop.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 10 Feb 2021 -date_generated: Fri Feb 26 23:09:12 2021 +lammps_version: 8 Apr 2021 +date_generated: Mon May 3 23:56:14 2021 epsilon: 1e-12 prerequisites: ! | pair bop @@ -9,149 +9,1046 @@ pre_commands: ! | if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" comm_modify cutoff 14.0 post_commands: ! | - change_box all x final 0 14 y final 0 14 z final 0 14 + if "$(atoms)==64" then "change_box all x final 0 14 y final 0 14 z final 0 14" + if "$(atoms)==64" then "replicate 2 2 2" input_file: in.manybody pair_style: bop pair_coeff: ! | * * CdTeSe.bop.table Cd Cd Cd Cd Te Se Te Se extract: ! 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-3.0285027354544476e+00 -5.5670092439769219e+00 -3.9776833759034846e+00 + 509 -1.4978056968981808e+00 3.0694058985530166e+00 -1.9187643463819268e+00 + 510 -3.4577032802827028e+00 5.2617506290456939e+00 -2.8027654606988102e+00 + 511 9.0406900000778094e+00 -1.4351171401939236e+00 -3.3870292689613017e+00 + 512 5.8184132098323840e+00 5.7423399100258106e+00 6.1686683686664949e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml index 1b1d1274a5..6b1a3edded 100644 --- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 10 Feb 2021 -date_generated: Fri Feb 26 23:09:13 2021 +lammps_version: 8 Apr 2021 +date_generated: Tue May 4 00:01:50 2021 epsilon: 1e-12 prerequisites: ! | pair bop @@ -9,149 +9,1046 @@ pre_commands: ! | if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" comm_modify cutoff 14.0 post_commands: ! | - change_box all x final 0 14 y final 0 14 z final 0 14 + if "$(atoms)==64" then "change_box all x final 0 12 y final 0 12 z final 0 12" + if "$(atoms)==64" then "replicate 2 2 2" input_file: in.manybody pair_style: bop save pair_coeff: ! | * * GaAs.bop.table Ga Ga Ga Ga As As As As extract: ! "" -natoms: 64 -init_vdwl: 229.502330049105 -init_coul: -360.686843310281 +natoms: 512 +init_vdwl: -1148.295160007548 +init_coul: 0 init_stress: ! |2- - 9.8370636261617548e+01 1.0009271927427929e+02 9.8087673650799545e+01 -4.9666892788617059e+00 3.2480551415561195e+01 2.9884184142795789e-01 + 4.0698290142183345e+02 4.2087480179335358e+02 4.3192262277710540e+02 -1.5085664198422310e+02 2.6551349505183657e+02 9.3120481877029619e+01 init_forces: ! |2 - 1 1.1595965681352090e-01 1.3976800635927192e-01 -1.3224245455988184e-01 - 2 -1.8263567394371500e+00 -1.4180608690010226e+00 -1.1411979976674089e+00 - 3 8.2873058770991515e-01 9.3748007320394444e-01 -7.7535951065591868e-01 - 4 5.0719016091806335e-01 -1.8057237340563612e-01 -1.0962975623380717e+00 - 5 -6.7895029755583602e-01 -1.1580184070865132e+00 1.0818217940471213e-01 - 6 -3.4842674703718884e-01 3.9043095404011803e+00 1.5983721408115077e+00 - 7 -1.3847541000785899e+00 -1.6046313040626370e+00 2.5262726038150296e+00 - 8 6.1798335543716698e-01 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