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synchronize flow of control and formatting between pair_style, bond_style and angle_style

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This commit is contained in:
Axel Kohlmeyer
2020-05-28 21:11:38 -04:00
parent 9fc6abb2ef
commit 6ed4103365
3 changed files with 273 additions and 260 deletions
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256
unittest/force-styles/angle_style.cpp
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@ -207,15 +207,12 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
for (auto& angle_coeff : cfg.angle_coeff) {
command("angle_coeff " + angle_coeff);
}
for (auto& post_command : cfg.post_commands) {
command(post_command);
}
command("run 0 post no");
}
// re-generate yaml file with current settings.
void generate_yaml_file(const char *outfile, const TestConfig &config)
@ -445,67 +442,71 @@ TEST(AngleStyle, plain) {
lmp = init_lammps(argc,argv,test_config,false);
if (!verbose) ::testing::internal::GetCapturedStdout();
f=lmp->atom->f;
tag=lmp->atom->tag;
stats.reset();
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);
// skip over these tests if newton bond is forced to be on
if (lmp->force->newton_bond == 0) {
f=lmp->atom->f;
tag=lmp->atom->tag;
stats.reset();
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;
angle = lmp->force->angle;
stress = angle->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2*epsilon);
if (print_stats)
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, 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;
stress = angle->virial;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
stress = angle->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 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(angle->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(angle->energy, 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;
angle = lmp->force->angle;
stress = angle->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2*epsilon);
if (print_stats)
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, 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;
stress = angle->virial;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
stress = angle->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 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(angle->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
if (print_stats)
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config);
@ -588,6 +589,7 @@ TEST(AngleStyle, omp) {
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles with /omp suffix\n"
@ -683,69 +685,73 @@ TEST(AngleStyle, omp) {
lmp = init_lammps(argc,argv,test_config,false);
if (!verbose) ::testing::internal::GetCapturedStdout();
f=lmp->atom->f;
tag=lmp->atom->tag;
stats.reset();
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);
// skip over these tests if newton bond is forced to be on
if (lmp->force->newton_bond == 0) {
f=lmp->atom->f;
tag=lmp->atom->tag;
stats.reset();
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;
angle = lmp->force->angle;
stress = angle->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(angle->energy, test_config.init_energy, 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, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
stress = angle->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(angle->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with angle style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.angle_style.substr(0,6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(angle->energy, 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;
angle = lmp->force->angle;
stress = angle->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(angle->energy, test_config.init_energy, 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, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
stress = angle->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(angle->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with angle style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.angle_style.substr(0,6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
if (print_stats)
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp,test_config);