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modernize and remove dead code

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This commit is contained in:
Axel Kohlmeyer
2024-08-22 21:03:29 -04:00
parent 01bbd60568
commit 42dec6fe6e
4 changed files with 150 additions and 141 deletions
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200
unittest/force-styles/test_angle_style.cpp
View File

@ -362,8 +362,9 @@ TEST(AngleStyle, plain)
EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon); EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon);
stats.reset(); stats.reset();
int id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = lmp->modify->compute[id]->compute_scalar(); double energy = 0.0;
if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
@ -393,8 +394,8 @@ TEST(AngleStyle, plain)
EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon); EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); icompute = lmp->modify->get_compute_by_id("sum");
energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(angle->energy, 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 << "run_energy stats, newton off:" << stats << std::endl;
@ -480,8 +481,9 @@ TEST(AngleStyle, omp)
EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, 10 * epsilon); EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, 10 * epsilon);
stats.reset(); stats.reset();
int id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = lmp->modify->compute[id]->compute_scalar(); double energy = 0.0;
if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for OPENMP with angle style hybrid // TODO: this is currently broken for OPENMP with angle style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though. // needs to be fixed in the main code somewhere. Not sure where, though.
@ -515,8 +517,8 @@ TEST(AngleStyle, omp)
10 * epsilon); 10 * epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); icompute = lmp->modify->get_compute_by_id("sum");
energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for OPENMP with angle style hybrid // TODO: this is currently broken for OPENMP with angle style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though. // needs to be fixed in the main code somewhere. Not sure where, though.
@ -532,124 +534,124 @@ TEST(AngleStyle, omp)
TEST(AngleStyle, kokkos_omp) TEST(AngleStyle, kokkos_omp)
{ {
if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"}; "-k", "on", "t", "4", "-sf", "kk"};
::testing::internal::CaptureStdout(); ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true); LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout(); std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output; if (verbose) std::cout << output;
if (!lmp) { if (!lmp) {
std::cerr << "One or more prerequisite styles with /kk suffix\n" std::cerr << "One or more prerequisite styles with /kk suffix\n"
"are not available in this LAMMPS configuration:\n"; "are not available in this LAMMPS configuration:\n";
for (auto &prerequisite : test_config.prerequisites) { for (auto &prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
GTEST_SKIP();
} }
GTEST_SKIP();
}
EXPECT_THAT(output, StartsWith("LAMMPS (")); EXPECT_THAT(output, StartsWith("LAMMPS ("));
EXPECT_THAT(output, HasSubstr("Loop time")); EXPECT_THAT(output, HasSubstr("Loop time"));
// abort if running in parallel and not all atoms are local // abort if running in parallel and not all atoms are local
const int nlocal = lmp->atom->nlocal; const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal); ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for KOKKOS package // relax error a bit for KOKKOS package
double epsilon = 5.0 * test_config.epsilon; double epsilon = 5.0 * test_config.epsilon;
ErrorStats stats; ErrorStats stats;
auto angle = lmp->force->angle; auto angle = lmp->force->angle;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon); EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon);
stats.reset();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon);
stats.reset();
int id = lmp->modify->find_compute("sum");
double 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 on: " << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton bond is forced to be on
if (lmp->force->newton_bond == 0) {
angle = lmp->force->angle;
EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress,
2 * epsilon);
stats.reset(); stats.reset();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); 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 (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
run_lammps(lmp); run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon);
EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon); EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
energy = lmp->modify->compute[id]->compute_scalar(); double energy = 0.0;
if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(angle->energy, 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 << "run_energy stats, newton on: " << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config); cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout(); lmp = init_lammps(args, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
angle = lmp->force->angle; // skip over these tests if newton bond is forced to be on
EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon); if (lmp->force->newton_bond == 0) {
EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon); angle = lmp->force->angle;
stats.reset(); EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress,
if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl; 2 * epsilon);
if (!verbose) ::testing::internal::CaptureStdout(); stats.reset();
data_lammps(lmp, test_config); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
angle = lmp->force->angle; if (!verbose) ::testing::internal::CaptureStdout();
EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon); run_lammps(lmp);
EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon); if (!verbose) ::testing::internal::GetCapturedStdout();
stats.reset(); EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon);
if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout(); stats.reset();
cleanup_lammps(lmp, test_config); icompute = lmp->modify->get_compute_by_id("sum");
if (!verbose) ::testing::internal::GetCapturedStdout(); if (icompute) energy = icompute->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);
if (!verbose) ::testing::internal::GetCapturedStdout();
angle = lmp->force->angle;
EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon);
stats.reset();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
data_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
angle = lmp->force->angle;
EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon);
stats.reset();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
}; };
TEST(AngleStyle, numdiff) TEST(AngleStyle, numdiff)
{ {
if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP(); if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();
@ -766,11 +768,11 @@ TEST(AngleStyle, single)
nangletypes)); nangletypes));
if (utils::strmatch(test_config.angle_style, "^spica")) { if (utils::strmatch(test_config.angle_style, "^spica")) {
command("pair_style lj/spica 8.0"); command("pair_style lj/spica 8.0");
command("pair_coeff * * lj9_6 0.02 2.5"); command("pair_coeff * * lj9_6 0.02 2.5");
} else { } else {
command("pair_style zero 8.0"); command("pair_style zero 8.0");
command("pair_coeff * *"); command("pair_coeff * *");
} }
command("angle_style " + test_config.angle_style); command("angle_style " + test_config.angle_style);

30
unittest/force-styles/test_bond_style.cpp
View File

@ -362,8 +362,9 @@ TEST(BondStyle, plain)
EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, epsilon); EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, epsilon);
stats.reset(); stats.reset();
int id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = lmp->modify->compute[id]->compute_scalar(); double energy = 0.0;
if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
@ -393,8 +394,8 @@ TEST(BondStyle, plain)
EXPECT_STRESS("run_stress (newton off)", bond->virial, test_config.run_stress, epsilon); EXPECT_STRESS("run_stress (newton off)", bond->virial, test_config.run_stress, epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); icompute = lmp->modify->get_compute_by_id("sum");
energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;
@ -482,8 +483,9 @@ TEST(BondStyle, omp)
EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, 10 * epsilon); EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, 10 * epsilon);
stats.reset(); stats.reset();
int id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = lmp->modify->compute[id]->compute_scalar(); double energy = 0.0;
if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for OPENMP with bond style hybrid // TODO: this is currently broken for OPENMP with bond style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though. // needs to be fixed in the main code somewhere. Not sure where, though.
@ -517,8 +519,8 @@ TEST(BondStyle, omp)
10 * epsilon); 10 * epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); icompute = lmp->modify->get_compute_by_id("sum");
energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for OPENMP with bond style hybrid // TODO: this is currently broken for OPENMP with bond style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though. // needs to be fixed in the main code somewhere. Not sure where, though.
@ -584,13 +586,13 @@ TEST(BondStyle, kokkos_omp)
EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, 10 * epsilon); EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, 10 * epsilon);
stats.reset(); stats.reset();
int id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
// FIXME: this is currently broken ??? for KOKKOS with bond style hybrid // FIXME: this is currently broken ??? for KOKKOS with bond style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though. // needs to be fixed in the main code somewhere. Not sure where, though.
//if (test_config.bond_style.substr(0, 6) != "hybrid") // if (test_config.bond_style.substr(0, 6) != "hybrid")
// EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); // EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
@ -621,13 +623,13 @@ TEST(BondStyle, kokkos_omp)
10 * epsilon); 10 * epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); icompute = lmp->modify->get_compute_by_id("sum");
energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
// FIXME: this is currently broken ??? for KOKKOS with bond style hybrid // FIXME: this is currently broken ??? for KOKKOS with bond style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though. // needs to be fixed in the main code somewhere. Not sure where, though.
//if (test_config.bond_style.substr(0, 6) != "hybrid") // if (test_config.bond_style.substr(0, 6) != "hybrid")
// EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); // EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;

26
unittest/force-styles/test_dihedral_style.cpp
View File

@ -363,8 +363,9 @@ TEST(DihedralStyle, plain)
EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, epsilon); EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, epsilon);
stats.reset(); stats.reset();
int id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = lmp->modify->compute[id]->compute_scalar(); double energy = 0.0;
if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon); EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
@ -394,8 +395,8 @@ TEST(DihedralStyle, plain)
EXPECT_STRESS("run_stress (newton off)", dihedral->virial, test_config.run_stress, epsilon); EXPECT_STRESS("run_stress (newton off)", dihedral->virial, test_config.run_stress, epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); icompute = lmp->modify->get_compute_by_id("sum");
energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon); EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;
@ -484,8 +485,9 @@ TEST(DihedralStyle, omp)
EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, 10 * epsilon); EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, 10 * epsilon);
stats.reset(); stats.reset();
int id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = lmp->modify->compute[id]->compute_scalar(); double energy = 0.0;
if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for OPENMP with dihedral style hybrid // TODO: this is currently broken for OPENMP with dihedral style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though. // needs to be fixed in the main code somewhere. Not sure where, though.
@ -519,8 +521,8 @@ TEST(DihedralStyle, omp)
10 * epsilon); 10 * epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); icompute = lmp->modify->get_compute_by_id("sum");
energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for OPENMP with dihedral style hybrid // TODO: this is currently broken for OPENMP with dihedral style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though. // needs to be fixed in the main code somewhere. Not sure where, though.
@ -587,8 +589,8 @@ TEST(DihedralStyle, kokkos_omp)
EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, 10 * epsilon); EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, 10 * epsilon);
stats.reset(); stats.reset();
int id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
// FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
@ -623,8 +625,8 @@ TEST(DihedralStyle, kokkos_omp)
10 * epsilon); 10 * epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
// FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid

35
unittest/force-styles/test_improper_style.cpp
View File

@ -356,8 +356,9 @@ TEST(ImproperStyle, plain)
EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, epsilon); EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, epsilon);
stats.reset(); stats.reset();
int id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = lmp->modify->compute[id]->compute_scalar(); double energy = 0.0;
if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
@ -387,8 +388,8 @@ TEST(ImproperStyle, plain)
EXPECT_STRESS("run_stress (newton off)", improper->virial, test_config.run_stress, epsilon); EXPECT_STRESS("run_stress (newton off)", improper->virial, test_config.run_stress, epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); icompute = lmp->modify->get_compute_by_id("sum");
energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;
@ -477,8 +478,9 @@ TEST(ImproperStyle, omp)
EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, 10 * epsilon); EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, 10 * epsilon);
stats.reset(); stats.reset();
int id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = lmp->modify->compute[id]->compute_scalar(); double energy = 0.0;
if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for OPENMP with improper style hybrid // TODO: this is currently broken for OPENMP with improper style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though. // needs to be fixed in the main code somewhere. Not sure where, though.
@ -512,8 +514,8 @@ TEST(ImproperStyle, omp)
10 * epsilon); 10 * epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); icompute = lmp->modify->get_compute_by_id("sum");
energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for OPENMP with improper style hybrid // TODO: this is currently broken for OPENMP with improper style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though. // needs to be fixed in the main code somewhere. Not sure where, though.
@ -532,8 +534,9 @@ TEST(ImproperStyle, kokkos_omp)
if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite", LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen",
"-k", "on", "t", "4", "-sf", "kk"}; "-nocite", "-k", "on", "t", "4",
"-sf", "kk"};
::testing::internal::CaptureStdout(); ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true); LAMMPS *lmp = init_lammps(args, test_config, true);
@ -579,12 +582,12 @@ TEST(ImproperStyle, kokkos_omp)
EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, 10 * epsilon); EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, 10 * epsilon);
stats.reset(); stats.reset();
int id = lmp->modify->find_compute("sum"); auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
// FIXME: this is currently broken ??? for KOKKOS with improper style hybrid // FIXME: this is currently broken ??? for KOKKOS with improper style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though. // needs to be fixed in the main code somewhere. Not sure where, though.
//if (test_config.improper_style.substr(0, 6) != "hybrid") // if (test_config.improper_style.substr(0, 6) != "hybrid")
// EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); // EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
@ -614,12 +617,12 @@ TEST(ImproperStyle, kokkos_omp)
10 * epsilon); 10 * epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); icompute = lmp->modify->get_compute_by_id("sum");
energy = lmp->modify->compute[id]->compute_scalar(); if (icompute) icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
// FIXME: this is currently broken ??? for KOKKOS with improper style hybrid // FIXME: this is currently broken ??? for KOKKOS with improper style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though. // needs to be fixed in the main code somewhere. Not sure where, though.
//if (test_config.improper_style.substr(0, 6) != "hybrid") // if (test_config.improper_style.substr(0, 6) != "hybrid")
// EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); // EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;
} }