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added kokkos_omp tests

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This commit is contained in:
alphataubio
2024-06-07 11:13:41 -04:00
parent 7ef9a93a75
commit c4b1704bd3
4 changed files with 611 additions and 0 deletions
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105
unittest/force-styles/test_bond_style.cpp
View File

@ -531,6 +531,111 @@ TEST(BondStyle, omp)
if (!verbose) ::testing::internal::GetCapturedStdout();
};
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();
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles with /kk suffix\n"
"are not available in this LAMMPS configuration:\n";
for (auto &prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
GTEST_SKIP();
}
EXPECT_THAT(output, StartsWith("LAMMPS ("));
EXPECT_THAT(output, HasSubstr("Loop time"));
// abort if running in parallel and not all atoms are local
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for KOKKOS package
double epsilon = 5.0 * test_config.epsilon;
ErrorStats stats;
auto bond = lmp->force->bond;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", bond->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
EXPECT_FP_LE_WITH_EPS(bond->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)", bond->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
// FIXME: this is currently broken ??? for KOKKOS with bond style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
//if (test_config.bond_style.substr(0, 6) != "hybrid")
// EXPECT_FP_LE_WITH_EPS(bond->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) {
bond = lmp->force->bond;
EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", bond->virial, test_config.init_stress,
10 * epsilon);
stats.reset();
EXPECT_FP_LE_WITH_EPS(bond->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();
EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
EXPECT_STRESS("run_stress (newton off)", bond->virial, test_config.run_stress,
10 * epsilon);
stats.reset();
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon);
// FIXME: this is currently broken ??? for KOKKOS with bond style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
//if (test_config.bond_style.substr(0, 6) != "hybrid")
// EXPECT_FP_LE_WITH_EPS(bond->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);
if (!verbose) ::testing::internal::GetCapturedStdout();
};
TEST(BondStyle, numdiff)
{

105
unittest/force-styles/test_dihedral_style.cpp
View File

@ -533,6 +533,111 @@ TEST(DihedralStyle, omp)
if (!verbose) ::testing::internal::GetCapturedStdout();
};
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();
LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles with /kk suffix\n"
"are not available in this LAMMPS configuration:\n";
for (auto &prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
GTEST_SKIP();
}
EXPECT_THAT(output, StartsWith("LAMMPS ("));
EXPECT_THAT(output, HasSubstr("Loop time"));
// abort if running in parallel and not all atoms are local
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for KOKKOS package
double epsilon = 5.0 * test_config.epsilon;
ErrorStats stats;
auto dihedral = lmp->force->dihedral;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", dihedral->virial, test_config.init_stress,
10 * epsilon);
stats.reset();
EXPECT_FP_LE_WITH_EPS(dihedral->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)", dihedral->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
// FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
//if (test_config.dihedral_style.substr(0, 6) != "hybrid")
// EXPECT_FP_LE_WITH_EPS(dihedral->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) {
dihedral = lmp->force->dihedral;
EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", dihedral->virial, test_config.init_stress,
10 * epsilon);
stats.reset();
EXPECT_FP_LE_WITH_EPS(dihedral->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();
EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
EXPECT_STRESS("run_stress (newton off)", dihedral->virial, test_config.run_stress,
10 * epsilon);
stats.reset();
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
// FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
//if (test_config.dihedral_style.substr(0, 6) != "hybrid")
// EXPECT_FP_LE_WITH_EPS(dihedral->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);
if (!verbose) ::testing::internal::GetCapturedStdout();
};
TEST(DihedralStyle, numdiff)
{

299
unittest/force-styles/test_fix_timestep.cpp
View File

@ -839,3 +839,302 @@ TEST(FixTimestep, omp)
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
};
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();
LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles with /kk suffix\n"
"are not available in this LAMMPS configuration:\n";
for (auto &prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
GTEST_SKIP();
}
EXPECT_THAT(output, StartsWith("LAMMPS ("));
EXPECT_THAT(output, HasSubstr("Loop time"));
// abort if running in parallel and not all atoms are local
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for KOKKOS package
double epsilon = 5.0 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE)
if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
ErrorStats stats;
EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
int 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, verlet)", fix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 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),
epsilon);
}
// check t_target for thermostats
int dim = -1;
double *ptr = (double *)fix->extract("t_target", dim);
if ((ptr != nullptr) && (dim == 0)) {
int ivar = lmp->input->variable->find("t_target");
if (ivar >= 0) {
double t_ref = atof(lmp->input->variable->retrieve("t_target"));
double t_target = *ptr;
EXPECT_FP_LE_WITH_EPS(t_target, t_ref, epsilon);
}
}
if (print_stats && stats.has_data())
std::cerr << "global_data, normal run, verlet: " << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, false, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (restart, verlet)", 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, verlet)", fix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 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),
epsilon);
}
if (print_stats && stats.has_data())
std::cerr << "global_data, restart, verlet: " << stats << std::endl;
}
if (lmp->atom->rmass == nullptr) {
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (rmass, verlet)", 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, verlet)", fix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 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),
epsilon);
}
if (print_stats && stats.has_data())
std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
}
}
// 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;
}
}
}
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
};

102
unittest/force-styles/test_improper_style.cpp
View File

@ -526,6 +526,108 @@ TEST(ImproperStyle, omp)
if (!verbose) ::testing::internal::GetCapturedStdout();
};
TEST(ImproperStyle, kokkos_omp)
{
if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles with /kk suffix\n"
"are not available in this LAMMPS configuration:\n";
for (auto &prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
GTEST_SKIP();
}
EXPECT_THAT(output, StartsWith("LAMMPS ("));
EXPECT_THAT(output, HasSubstr("Loop time"));
// abort if running in parallel and not all atoms are local
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for KOKKOS package
double epsilon = 5.0 * test_config.epsilon;
ErrorStats stats;
auto improper = lmp->force->improper;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", improper->virial, test_config.init_stress,
10 * epsilon);
stats.reset();
EXPECT_FP_LE_WITH_EPS(improper->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)", improper->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
// FIXME: this is currently broken ??? for KOKKOS with improper style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
//if (test_config.improper_style.substr(0, 6) != "hybrid")
// EXPECT_FP_LE_WITH_EPS(improper->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) {
improper = lmp->force->improper;
EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", improper->virial, test_config.init_stress,
10 * epsilon);
stats.reset();
EXPECT_FP_LE_WITH_EPS(improper->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();
EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon);
EXPECT_STRESS("run_stress (newton off)", improper->virial, test_config.run_stress,
10 * epsilon);
stats.reset();
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
// FIXME: this is currently broken ??? for KOKKOS with improper style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
//if (test_config.improper_style.substr(0, 6) != "hybrid")
// EXPECT_FP_LE_WITH_EPS(improper->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);
if (!verbose) ::testing::internal::GetCapturedStdout();
};
TEST(ImproperStyle, numdiff)
{
if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();