From efbf9807d16e08e78c31518b837e043a3cc31263 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 May 2020 10:59:12 -0400 Subject: [PATCH] tests for MANYBODY almost complete --- .../tests/manybody-pair-tersoff_mod.yaml | 155 ++++++++++++++++++ .../tests/manybody-pair-tersoff_mod_c.yaml | 155 ++++++++++++++++++ .../tests/manybody-pair-tersoff_zbl.yaml | 155 ++++++++++++++++++ .../tests/manybody-pair-vashishta.yaml | 155 ++++++++++++++++++ 4 files changed, 620 insertions(+) create mode 100644 unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml create mode 100644 unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml create mode 100644 unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml create mode 100644 unittest/force-styles/tests/manybody-pair-vashishta.yaml diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml new file mode 100644 index 0000000000..d9fdbf92dd --- /dev/null +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml @@ -0,0 +1,155 @@ +--- +lammps_version: 5 May 2020 +date_generated: Wed May 27 10:27:56 202 +epsilon: 5e-13 +prerequisites: ! | + pair tersoff/mod +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.manybody +pair_style: tersoff/mod +pair_coeff: ! | + * * Si.tersoff.mod Si Si Si Si Si Si Si Si +extract: ! "" +natoms: 64 +init_vdwl: -271.724273648021 +init_coul: 0 +init_stress: ! |2- + 4.5327307609410205e+01 4.8520624491107604e+01 4.9902937603449253e+01 -9.5506101395831298e+00 3.2604807162960689e+01 3.7958926469664576e+00 +init_forces: ! |2 + 2 -2.0954555386253175e+00 -1.7654085262330996e+00 -1.8532577270904687e+00 + 5 -2.2339471154402837e+00 -4.0007755923806543e-01 1.2555572333857423e-01 + 4 -2.5214919613545850e+00 3.0505938787742286e+00 8.5556867413215443e-01 + 9 -6.9326758274324463e-01 -2.8733710553178735e+00 -2.4740438488877459e+00 + 11 3.7082399304089573e+00 -4.4335060560642923e+00 3.5780289702018742e+00 + 13 -1.0545105917528061e+00 5.9534933227328537e+00 -1.2541339268562639e+00 + 8 3.0016862396459665e-01 9.5380838768747189e-01 -1.3651064654046985e+00 + 27 2.9093832181966754e+00 -5.2366747707677330e-01 1.7866950461283688e+00 + 12 -6.2207601922482070e+00 -4.2728239828918628e+00 -3.8672463790561697e+00 + 16 2.0376392283211429e+00 4.1379151497049238e-02 7.3383531261943142e+00 + 17 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+ 54 2.7053985262594291e+00 -3.5967294897899285e+00 -2.2499455897230054e+00 + 20 -5.8899125313851677e+00 1.4239019516227858e-01 5.7788343738746750e-01 + 62 -3.4780481910334862e+00 3.0637872432615314e+00 -2.3553887395800706e+00 +... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml new file mode 100644 index 0000000000..871e7b88da --- /dev/null +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml @@ -0,0 +1,155 @@ +--- +lammps_version: 5 May 2020 +date_generated: Wed May 27 10:28:17 202 +epsilon: 5e-13 +prerequisites: ! | + pair tersoff/mod/c +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.manybody +pair_style: tersoff/mod/c +pair_coeff: ! | + * * Si.tersoff.modc Si Si Si Si Si Si Si Si +extract: ! "" +natoms: 64 +init_vdwl: -270.221167046491 +init_coul: 0 +init_stress: ! |2- + 3.7721371080158519e+01 4.0406255097836009e+01 4.5487367411373484e+01 -4.8266606949369901e+00 4.8727889805432568e+01 1.1408515692636302e+01 +init_forces: ! |2 + 2 -2.6231172245796350e+00 -1.1364993928076723e+00 -2.3817153144708119e+00 + 5 -2.1612651325906471e+00 -4.9869587691769302e-01 1.7250163832481702e-01 + 4 -2.9108777089667255e+00 3.4825750603217136e+00 1.2609281774155390e+00 + 9 -8.3063920816990322e-02 -3.7423608933633652e+00 -3.2160720450535623e+00 + 11 4.1864404556275057e+00 -4.8481896851463224e+00 3.8312060479472567e+00 + 13 1.9646495165853503e-01 7.9861477095384776e+00 -2.7367062033436418e+00 + 8 3.5140079778346966e-01 9.6087816332530318e-01 -1.2820504415972398e+00 + 27 2.8896757936606288e+00 -2.5598906474617455e-01 1.6995818028265111e+00 + 12 -9.6713935862591818e+00 -6.6227112990242984e+00 -4.6446377068123139e+00 + 16 3.2825165212935894e+00 1.4503238718907385e-01 9.9619494807553099e+00 + 17 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"" +input_file: in.manybody +pair_style: tersoff/zbl +pair_coeff: ! | + * * SiC.tersoff.zbl Si Si Si Si C C C C +extract: ! 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"" +input_file: in.manybody +pair_style: vashishta +pair_coeff: ! | + * * SiC.vashishta Si Si Si Si C C C C +extract: ! 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