diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index 623eb62e8e..c5d1c1b42a 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -831,7 +831,9 @@ TEST(PairStyle, intel) GTEST_SKIP(); } - if ((test_config.pair_style == "rebo") || utils::strmatch(test_config.pair_style, "^dpd")) { + if ((test_config.pair_style == "rebo") + || utils::strmatch(test_config.pair_style, "^dpd") + || utils::strmatch(test_config.pair_style, "^tersoff.* shift ")) { std::cerr << "Skipping pair style " << lmp->force->pair_style << "\n"; if (!verbose) ::testing::internal::CaptureStdout(); cleanup_lammps(lmp, test_config); diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml new file mode 100644 index 0000000000..c8315e29fa --- /dev/null +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml @@ -0,0 +1,155 @@ +--- +lammps_version: 24 Dec 2020 +date_generated: Mon Jan 4 23:07:58 202 +epsilon: 1e-12 +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 shift -0.001 +pair_coeff: ! | + * * Si.tersoff.modc Si Si Si Si Si Si Si Si +extract: ! "" +natoms: 64 +init_vdwl: -270.144069879548 +init_coul: 0 +init_stress: ! |2- + 3.9009683526018982e+01 4.1712442255934732e+01 4.6810692335208444e+01 -4.8650488186810570e+00 4.8866661471365660e+01 1.1391802903348443e+01 +init_forces: ! |2 + 1 -1.1173716506696392e+00 3.3109586263875515e+00 1.7302862188564374e+00 + 2 -2.6342754670065553e+00 -1.1403559604169180e+00 -2.3901186684450368e+00 + 3 1.2479874173020065e+00 -2.2663045749145905e-02 -8.9996687531812225e-01 + 4 -2.9211673408909826e+00 3.4983062691227751e+00 1.2669248119370371e+00 + 5 -2.1675009714494418e+00 -5.0217581465530059e-01 1.7105264409419152e-01 + 6 6.2824951928865469e-01 4.1217125454379060e+00 1.7204089758526973e+00 + 7 -7.2619632512271592e-01 -8.7964781965349381e-01 3.2018426053889399e+00 + 8 3.5206351804822344e-01 9.6381785636950990e-01 -1.2860305321403405e+00 + 9 -8.9678245410836688e-02 -3.7443400051239051e+00 -3.2223564254249921e+00 + 10 -3.1541407364882645e-02 -2.3464247029489869e+00 -3.0987274307422625e+00 + 11 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-6.6984404239527660e+00 6.8155274677040523e-01 + 64 5.1963329323928065e+00 6.0468261960448357e+00 1.0756287793114224e+01 +run_vdwl: -270.147719450118 +run_coul: 0 +run_stress: ! |2- + 3.8962163683917424e+01 4.1632266993587805e+01 4.6901026192224379e+01 -4.7107503432023741e+00 4.8780606796534265e+01 1.1878433947926879e+01 +run_forces: ! |2 + 1 -1.1195037527233804e+00 3.3034434137850468e+00 1.7330180634966217e+00 + 2 -2.6261356693815903e+00 -1.1779210406029734e+00 -2.3788698820795213e+00 + 3 1.2113801409858680e+00 -8.5846592703351376e-03 -8.7116092658116628e-01 + 4 -2.8885950495154096e+00 3.5006502121761822e+00 1.2312124205714237e+00 + 5 -2.1831891045814218e+00 -5.1036761637749861e-01 1.8635779677001296e-01 + 6 6.8661396597770108e-01 4.1310961711957086e+00 1.7546745684522218e+00 + 7 -7.0198722909326117e-01 -8.4811022615650389e-01 3.1743156383365108e+00 + 8 3.3622170396342255e-01 9.5272921096185192e-01 -1.2814975288727959e+00 + 9 -1.2762830798812441e-01 -3.7790082286075286e+00 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-4.7849480515867437e+00 4.3211526341844122e+00 -2.6531594883855742e+00 + 63 3.8957390463110180e+00 -6.7363616836688314e+00 6.4318003056359263e-01 + 64 5.3278730444440754e+00 6.1332518519200487e+00 1.0855422454286664e+01 +... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml new file mode 100644 index 0000000000..f97bd4961d --- /dev/null +++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml @@ -0,0 +1,155 @@ +--- +lammps_version: 24 Dec 2020 +date_generated: Mon Jan 4 23:07:58 202 +epsilon: 5e-11 +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 shift -0.001 +pair_coeff: ! | + * * Si.tersoff.mod Si Si Si Si Si Si Si Si +extract: ! "" +natoms: 64 +init_vdwl: -271.644724447578 +init_coul: 0 +init_stress: ! |2- + 4.6467578218592493e+01 4.9672630049984235e+01 5.1076157076348913e+01 -9.5884521793840669e+00 3.2774051867427808e+01 3.8044767272856479e+00 +init_forces: ! |2 + 1 -1.1945328261146579e+00 3.4404347956916199e+00 1.7962744344729247e+00 + 2 -2.1071476289689177e+00 -1.7688443198572834e+00 -1.8620466210209070e+00 + 3 1.1899961649819222e+00 1.7437056607422008e-02 -9.0625008234164262e-01 + 4 -2.5304412401569616e+00 3.0648782315993905e+00 8.6022573724841322e-01 + 5 -2.2401751918058004e+00 -4.0336909594375747e-01 1.2406950078190682e-01 + 6 6.9650957871047936e-01 4.0905467063951439e+00 1.5325177190370156e+00 + 7 -8.6911681665564799e-01 -9.4735582001469920e-01 3.4885783348867880e+00 + 8 3.0074073423352554e-01 9.5669162026656829e-01 -1.3691401860267010e+00 + 9 -6.9338847161454353e-01 -2.8820617647385181e+00 -2.4856795678198713e+00 + 10 4.6638513957371036e-02 -2.2785525931914523e+00 -3.1821844007807507e+00 + 11 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"" +input_file: in.manybody +pair_style: tersoff shift -0.001 +pair_coeff: ! | + * * SiC.tersoff Si Si Si Si C C C C +extract: ! 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"" +input_file: in.manybody +pair_style: tersoff/zbl shift -0.001 +pair_coeff: ! | + * * SiC.tersoff.zbl Si Si Si Si C C C C +extract: ! 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