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correct logic and also skip for USER-OMP

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This commit is contained in:
Axel Kohlmeyer
2020-05-26 18:42:47 -04:00
parent c91cad5155
commit f1685afaa7
1 changed files with 66 additions and 63 deletions
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129
unittest/force-styles/pair_style.cpp
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@ -450,7 +450,7 @@ TEST(PairStyle, plain) {
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton pair is forced to be on // skip over these tests if newton pair is forced to be on
if (lmp->force->newton_pair != 0) { if (lmp->force->newton_pair == 0) {
f=lmp->atom->f; f=lmp->atom->f;
tag=lmp->atom->tag; tag=lmp->atom->tag;
@ -738,69 +738,72 @@ TEST(PairStyle, omp) {
lmp = init_lammps(argc,argv,test_config,false); lmp = init_lammps(argc,argv,test_config,false);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
f=lmp->atom->f; // skip over these tests if newton pair is forced to be on
tag=lmp->atom->tag; if (lmp->force->newton_pair == 0) {
stats.reset();
for (int i=0; i < nlocal; ++i) { f=lmp->atom->f;
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon); tag=lmp->atom->tag;
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon); stats.reset();
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon); for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats)
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
pair = lmp->force->pair;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
if (print_stats)
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
if (print_stats)
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
if (print_stats)
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
stats.reset();
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
if (print_stats)
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
} }
if (print_stats)
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
pair = lmp->force->pair;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
if (print_stats)
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
if (print_stats)
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
if (print_stats)
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
stats.reset();
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
if (print_stats)
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp,test_config); cleanup_lammps(lmp,test_config);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();