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Merge branch 'develop' into alphataubio-kokkos-fixes

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This commit is contained in:
Axel Kohlmeyer
2024-10-12 20:09:59 -04:00
parent d684f6eb9b f8db5ce2ea
commit f8a8783044
123 changed files with 536 additions and 483 deletions
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4
unittest/force-styles/test_angle_style.cpp
View File

@ -537,6 +537,10 @@ TEST(AngleStyle, kokkos_omp)
if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};

4
unittest/force-styles/test_bond_style.cpp
View File

@ -539,6 +539,10 @@ TEST(BondStyle, kokkos_omp)
if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};

4
unittest/force-styles/test_dihedral_style.cpp
View File

@ -541,6 +541,10 @@ TEST(DihedralStyle, kokkos_omp)
if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen",
"-nocite", "-k", "on", "t", "4",

4
unittest/force-styles/test_fix_timestep.cpp
View File

@ -858,6 +858,10 @@ TEST(FixTimestep, kokkos_omp)
if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};

4
unittest/force-styles/test_improper_style.cpp
View File

@ -533,6 +533,10 @@ TEST(ImproperStyle, kokkos_omp)
{
if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen",
"-nocite", "-k", "on", "t", "4",

4
unittest/force-styles/test_pair_style.cpp
View File

@ -633,6 +633,10 @@ TEST(PairStyle, kokkos_omp)
if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};

2
unittest/force-styles/tests/atomic-pair-meam_2nn.yaml
View File

@ -2,7 +2,7 @@
lammps_version: 27 Jun 2024
tags: slow
date_generated: Mon Aug 12 23:46:29 2024
epsilon: 7.5e-12
epsilon: 2e-11
skip_tests:
prerequisites: ! |
pair meam

2
unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 7.5e-14
epsilon: 1e-13
skip_tests:
prerequisites: ! |
pair polymorphic

2
unittest/force-styles/tests/atomic-pair-reaxff_lgvdw.yaml
View File

@ -2,7 +2,7 @@
lammps_version: 30 Jul 2021
tags: slow, unstable
date_generated: Mon Aug 23 20:32:03 2021
epsilon: 4e-12
epsilon: 1e-11
skip_tests:
prerequisites: ! |
pair reaxff

2
unittest/force-styles/tests/dihedral-cosine_squared_restricted.yaml
View File

@ -2,7 +2,7 @@
lammps_version: 7 Feb 2024
tags:
date_generated: Sat Apr 13 11:41:16 2024
epsilon: 1.0e-11
epsilon: 5.0e-11
skip_tests:
prerequisites: ! |
atom full

2
unittest/force-styles/tests/fix-timestep-addtorque_const.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
epsilon: 2.5e-11
epsilon: 7.5e-11
skip_tests:
prerequisites: ! |
atom full

1
unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml
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@ -5,6 +5,7 @@ epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
atom dipole
fix efield
pre_commands: ! ""
post_commands: ! |

1
unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml
View File

@ -5,6 +5,7 @@ epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
atom dipole
fix efield
pre_commands: ! ""
post_commands: ! |

2
unittest/force-styles/tests/fix-timestep-gravity.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 17 Apr 2024
date_generated: Fri Jun 7 18:18:25 2024
epsilon: 2e-14
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full

2
unittest/force-styles/tests/fix-timestep-heat.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
epsilon: 2e-14
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full

2
unittest/force-styles/tests/fix-timestep-shake_bond.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:01 2022
epsilon: 5e-11
epsilon: 2e-10
skip_tests:
prerequisites: ! |
atom full

2
unittest/force-styles/tests/fix-timestep-smd_couple.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:01 2022
epsilon: 2e-14
epsilon: 1e-13
skip_tests:
prerequisites: ! |
atom full

2
unittest/force-styles/tests/fix-timestep-spring_tether.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:01 2022
epsilon: 2e-14
epsilon: 1e-13
skip_tests:
prerequisites: ! |
atom full

2
unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:01 2022
epsilon: 2e-14
epsilon: 1e-13
skip_tests:
prerequisites: ! |
atom full

2
unittest/force-styles/tests/kspace-ewald_conp_charge.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 7 Feb 2024
date_generated: Mon Mar 4 09:44:30 2024
epsilon: 1e-12
epsilon: 2e-12
skip_tests: gpu kokkos_omp omp
prerequisites: ! |
atom full

2
unittest/force-styles/tests/manybody-pair-pace_product.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:48 2022
epsilon: 5e-12
epsilon: 7.5e-09
skip_tests:
prerequisites: ! |
pair pace

2
unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Mar 2021
date_generated: Wed Apr 7 19:30:07 2021
epsilon: 5e-12
epsilon: 7.5e-09
prerequisites: ! |
pair pace
pre_commands: ! |

2
unittest/force-styles/tests/manybody-pair-tersoff.yaml
View File

@ -2,7 +2,7 @@
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:50 2022
epsilon: 2e-11
skip_tests:
skip_tests: intel
prerequisites: ! |
pair tersoff
pre_commands: ! |

2
unittest/force-styles/tests/manybody-pair-uf3.yaml
View File

@ -2,7 +2,7 @@
lammps_version: 24 Mar 2022
tags:
date_generated: Tue Nov 28 14:51:03 2023
epsilon: 1e-09
epsilon: 2e-09
skip_tests:
prerequisites: ! |
pair uf3

2
unittest/force-styles/tests/mol-pair-coul_diel.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:29 2022
epsilon: 2e-13
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full

2
unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml
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@ -2,7 +2,7 @@
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:30 2022
epsilon: 5e-13
skip_tests: kokkos_omp
skip_tests:
prerequisites: ! |
atom full
pair lj/cut

2
unittest/force-styles/tests/mol-pair-hybrid_multiple.yaml
View File

@ -2,7 +2,7 @@
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 08:49:08 2021
epsilon: 5e-14
skip_tests: gpu kokkos_omp
skip_tests: gpu
prerequisites: ! |
atom full
pair lj/cut

2
unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml
View File

@ -2,7 +2,7 @@
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:31 2022
epsilon: 5e-13
skip_tests:
skip_tests: gpu
prerequisites: ! |
atom full
pair lj/cut/coul/cut/soft

2
unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml
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@ -2,7 +2,7 @@
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:31 2022
epsilon: 7.5e-12
skip_tests:
skip_tests: gpu
prerequisites: ! |
atom full
pair lj/cut/coul/long/soft