tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

remove respa from kokkos_omp tests

Browse Source
This commit is contained in:
alphataubio
2024-06-14 14:47:56 -04:00
parent 360d59fc88
commit 1c4b2d460b
1 changed files with 1 additions and 129 deletions
Download Patch File Download Diff File Expand all files Collapse all files

130
unittest/force-styles/test_fix_timestep.cpp
View File

@ -1003,135 +1003,7 @@ TEST(FixTimestep, kokkos_omp)
}
}
// rigid fixes need work to test properly with r-RESPA,
// also, torque is not supported by respa/omp
ifix = lmp->modify->find_fix("test");
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && !lmp->atom->torque) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
lmp = init_lammps(args, test_config, true);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
// lower required precision by two orders of magnitude to accommodate respa
epsilon *= 100.0;
EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress,
1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
std::cerr << "global_data, normal run, respa: " << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, false, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress,
1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
std::cerr << "global_data, restart, respa: " << stats << std::endl;
}
if (lmp->atom->rmass == nullptr) {
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress,
1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
EXPECT_EQ(num, test_config.global_vector.size());
for (int i = 0; i < num; ++i)
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
std::cerr << "global_data, rmass, respa: " << stats << std::endl;
}
}
}
// skip RESPA tests for KOKKOS
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);