From badb3eae5fc76abb26cb1d13c694025ba3e93a86 Mon Sep 17 00:00:00 2001 From: alphataubio Date: Wed, 9 Oct 2024 18:06:24 -0400 Subject: [PATCH] add tests with region sphere --- ... => fix-timestep-efield_region_block.yaml} | 0 .../fix-timestep-efield_region_sphere.yaml | 82 +++++++++++++++++++ ...> fix-timestep-setforce_region_block.yaml} | 0 .../fix-timestep-setforce_region_sphere.yaml | 78 ++++++++++++++++++ 4 files changed, 160 insertions(+) rename unittest/force-styles/tests/{fix-timestep-efield_region.yaml => fix-timestep-efield_region_block.yaml} (100%) create mode 100644 unittest/force-styles/tests/fix-timestep-efield_region_sphere.yaml rename unittest/force-styles/tests/{fix-timestep-setforce_region.yaml => fix-timestep-setforce_region_block.yaml} (100%) create mode 100644 unittest/force-styles/tests/fix-timestep-setforce_region_sphere.yaml diff --git a/unittest/force-styles/tests/fix-timestep-efield_region.yaml b/unittest/force-styles/tests/fix-timestep-efield_region_block.yaml similarity index 100% rename from unittest/force-styles/tests/fix-timestep-efield_region.yaml rename to unittest/force-styles/tests/fix-timestep-efield_region_block.yaml diff --git a/unittest/force-styles/tests/fix-timestep-efield_region_sphere.yaml b/unittest/force-styles/tests/fix-timestep-efield_region_sphere.yaml new file mode 100644 index 0000000000..ac3748ae11 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-efield_region_sphere.yaml @@ -0,0 +1,82 @@ +--- +lammps_version: 29 Aug 2024 +date_generated: Wed Oct 9 18:02:13 2024 +epsilon: 2e-13 +skip_tests: +prerequisites: ! | + atom full + fix efield +pre_commands: ! "" +post_commands: ! | + region 1 sphere 0 0 0 1 + fix move all nve + fix test solute efield 0.1 0.1 0.1 region 1 + fix_modify test virial yes +input_file: in.fourmol +natoms: 29 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +global_scalar: 0 +global_vector: ! |- + 3 0 0 0 +run_pos: ! |2 + 1 -2.7045559775384032e-01 2.4912159905679729e+00 -1.6695851791541888e-01 + 2 3.1004029573899528e-01 2.9612354631094391e+00 -8.5466363037021464e-01 + 3 -7.0398551400789477e-01 1.2305509955830618e+00 -6.2777526944456274e-01 + 4 -1.5818159336499285e+00 1.4837407818929933e+00 -1.2538710836062004e+00 + 5 -9.0719763672789266e-01 9.2652103885675297e-01 3.9954210488374786e-01 + 6 2.4831720524855985e-01 2.8313021497871271e-01 -1.2314233331711453e+00 + 7 3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00 + 8 1.1743552229100009e+00 -4.8863228565853950e-01 -6.3783432910825522e-01 + 9 1.3800524229500313e+00 -2.5274721030406683e-01 2.8353985887095157e-01 + 10 2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01 + 11 1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00 + 12 3.0063007039340053e+00 -4.9013350496963293e-01 -1.6231898107386229e+00 + 13 4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00 + 14 2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00 + 15 2.9695287185712913e+00 5.5422613165234036e-01 -1.2342022021790127e+00 + 16 2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616148e-02 + 17 2.2153577785283796e+00 -2.0897985186907717e+00 1.1963150794479436e+00 + 18 2.1369701704115704e+00 3.0158507413630606e+00 -3.5179348337215015e+00 + 19 1.5355837136087378e+00 2.6255292355375675e+00 -4.2353987779879052e+00 + 20 2.7727573005678776e+00 3.6923910449610169e+00 -3.9330842459133493e+00 + 21 4.9040128073204299e+00 -4.0752348172957946e+00 -3.6210314709891711e+00 + 22 4.3582355554440841e+00 -4.2126119427287048e+00 -4.4612844196314052e+00 + 23 5.7439382849307599e+00 -3.5821957939275029e+00 -3.8766361295935821e+00 + 24 2.0689243582422630e+00 3.1513346907271012e+00 3.1550389754828800e+00 + 25 1.3045351331492134e+00 3.2665125705842848e+00 2.5111855257433504e+00 + 26 2.5809237402711274e+00 4.0117602605482832e+00 3.2212060529089896e+00 + 27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00 + 28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00 + 29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00 +run_vel: ! 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| + atom full + fix setforce +pre_commands: ! "" +post_commands: ! | + region 1 sphere 0 0 0 1 + fix move all nve + fix test solute setforce 0.0 0.0 0.0 region 1 +input_file: in.fourmol +natoms: 29 +global_vector: ! |- + 3 0 0 0 +run_pos: ! |2 + 1 -2.7045559775384032e-01 2.4912159905679729e+00 -1.6695851791541888e-01 + 2 3.1004029573899528e-01 2.9612354631094391e+00 -8.5466363037021464e-01 + 3 -7.0398551400789477e-01 1.2305509955830618e+00 -6.2777526944456274e-01 + 4 -1.5818159336499285e+00 1.4837407818929933e+00 -1.2538710836062004e+00 + 5 -9.0719763672789266e-01 9.2652103885675297e-01 3.9954210488374786e-01 + 6 2.4831720524855985e-01 2.8313021497871271e-01 -1.2314233331711453e+00 + 7 3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00 + 8 1.1743552229100009e+00 -4.8863228565853950e-01 -6.3783432910825522e-01 + 9 1.3800524229500313e+00 -2.5274721030406683e-01 2.8353985887095157e-01 + 10 2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01 + 11 1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00 + 12 3.0063007039340053e+00 -4.9013350496963293e-01 -1.6231898107386229e+00 + 13 4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00 + 14 2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00 + 15 2.9695287185712913e+00 5.5422613165234036e-01 -1.2342022021790127e+00 + 16 2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616148e-02 + 17 2.2153577785283796e+00 -2.0897985186907717e+00 1.1963150794479436e+00 + 18 2.1369701704115704e+00 3.0158507413630606e+00 -3.5179348337215015e+00 + 19 1.5355837136087378e+00 2.6255292355375675e+00 -4.2353987779879052e+00 + 20 2.7727573005678776e+00 3.6923910449610169e+00 -3.9330842459133493e+00 + 21 4.9040128073204299e+00 -4.0752348172957946e+00 -3.6210314709891711e+00 + 22 4.3582355554440841e+00 -4.2126119427287048e+00 -4.4612844196314052e+00 + 23 5.7439382849307599e+00 -3.5821957939275029e+00 -3.8766361295935821e+00 + 24 2.0689243582422630e+00 3.1513346907271012e+00 3.1550389754828800e+00 + 25 1.3045351331492134e+00 3.2665125705842848e+00 2.5111855257433504e+00 + 26 2.5809237402711274e+00 4.0117602605482832e+00 3.2212060529089896e+00 + 27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00 + 28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00 + 29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00 +run_vel: ! |2 + 1 8.1705744183262364e-03 1.6516406176274284e-02 4.7902264318912908e-03 + 2 5.4501493445687802e-03 5.1791699408496447e-03 -1.4372931530376594e-03 + 3 -8.2298292722385660e-03 -1.2926551614621379e-02 -4.0984181178163794e-03 + 4 -3.7699042590093549e-03 -6.5722892098813894e-03 -1.1184640360133316e-03 + 5 -1.1021961004346582e-02 -9.8906780939336109e-03 -2.8410737829284421e-03 + 6 -3.9676663166400034e-02 4.6817061464710256e-02 3.7148491979476124e-02 + 7 9.1033953013898601e-04 -1.0128524411938794e-02 -5.1568251805019748e-02 + 8 7.9064712058855690e-03 -3.3507254552631780e-03 3.4557098492564636e-02 + 9 1.5644176117320919e-03 3.7365546102722177e-03 1.5047408822037646e-02 + 10 2.9201446820573178e-02 -2.9249578745486140e-02 -1.5018077424322538e-02 + 11 -4.7835961513517560e-03 -3.7481385134185202e-03 -2.3464104142290089e-03 + 12 2.2696451841920581e-03 -3.4774154398129452e-04 -3.0640770327796884e-03 + 13 2.7531740451953108e-03 5.8171061612840597e-03 -7.9467454022159748e-04 + 14 3.5246182371994170e-03 -5.7939995585585503e-03 -3.9478431172751327e-03 + 15 -1.8547943640122978e-03 -5.8554729942777769e-03 6.2938485140538701e-03 + 16 1.8681499973445235e-02 -1.3262466204585334e-02 -4.5638651457003243e-02 + 17 -1.2896269981100382e-02 9.7527665265956451e-03 3.7296535360836762e-02 + 18 -8.0065794848261610e-04 -8.6270473212554308e-04 -1.4483040697508777e-03 + 19 1.2452390836182583e-03 -2.5061097118772749e-03 7.2998631009713062e-03 + 20 3.5930060229597072e-03 3.6938860309252974e-03 3.2322732687893115e-03 + 21 -1.4689220370766539e-03 -2.7352129761527648e-04 7.0581624215243120e-04 + 22 -7.0694199254630382e-03 -4.2577148924878598e-03 2.8079117614252034e-04 + 23 6.0446963117374939e-03 -1.4000131614795382e-03 2.5819754847014320e-03 + 24 3.1926367902287864e-04 -9.9445664749276113e-04 1.4999996959365281e-04 + 25 1.3789754514814445e-04 -4.4335894884532700e-03 -8.1808136725080140e-04 + 26 2.0485904035217606e-03 2.7813358633835958e-03 4.3245727149206761e-03 + 27 4.5604120293369819e-04 -1.0305523026921102e-03 2.1188058381358391e-04 + 28 -6.2544520861855151e-03 1.4127711176146864e-03 -1.8429821884794260e-03 + 29 6.4110631534402261e-04 3.1273432719593807e-03 3.7253671105656745e-03 +...