added kokkos_omp tests
This commit is contained in:
alphataubio
@ -839,3 +839,302 @@ TEST(FixTimestep, omp)
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cleanup_lammps(lmp, test_config);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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};
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TEST(FixTimestep, kokkos_omp)
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{
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if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
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if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
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if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
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LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
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"-k", "on", "t", "4", "-sf", "kk"};
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::testing::internal::CaptureStdout();
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LAMMPS *lmp = init_lammps(args, test_config);
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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if (!lmp) {
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std::cerr << "One or more prerequisite styles with /kk suffix\n"
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"are not available in this LAMMPS configuration:\n";
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for (auto &prerequisite : test_config.prerequisites) {
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std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
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}
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GTEST_SKIP();
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}
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EXPECT_THAT(output, StartsWith("LAMMPS ("));
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EXPECT_THAT(output, HasSubstr("Loop time"));
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// abort if running in parallel and not all atoms are local
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const int nlocal = lmp->atom->nlocal;
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ASSERT_EQ(lmp->atom->natoms, nlocal);
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// relax error a bit for KOKKOS package
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double epsilon = 5.0 * test_config.epsilon;
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// relax test precision when using pppm and single precision FFTs
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#if defined(FFT_SINGLE)
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if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
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#endif
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ErrorStats stats;
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EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
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EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
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int ifix = lmp->modify->find_fix("test");
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if (ifix < 0) {
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FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
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} else {
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Fix *fix = lmp->modify->fix[ifix];
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if (fix->thermo_virial) {
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EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress,
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epsilon);
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}
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stats.reset();
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// global scalar
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if (fix->scalar_flag) {
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double value = fix->compute_scalar();
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EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
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}
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// global vector
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if (fix->vector_flag) {
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int num = fix->size_vector;
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EXPECT_EQ(num, test_config.global_vector.size());
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for (int i = 0; i < num; ++i)
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EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
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epsilon);
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}
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// check t_target for thermostats
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int dim = -1;
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double *ptr = (double *)fix->extract("t_target", dim);
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if ((ptr != nullptr) && (dim == 0)) {
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int ivar = lmp->input->variable->find("t_target");
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if (ivar >= 0) {
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double t_ref = atof(lmp->input->variable->retrieve("t_target"));
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double t_target = *ptr;
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EXPECT_FP_LE_WITH_EPS(t_target, t_ref, epsilon);
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}
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}
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if (print_stats && stats.has_data())
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std::cerr << "global_data, normal run, verlet: " << stats << std::endl;
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}
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if (!verbose) ::testing::internal::CaptureStdout();
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restart_lammps(lmp, test_config, false, false);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
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EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
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ifix = lmp->modify->find_fix("test");
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if (ifix < 0) {
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FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
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} else {
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Fix *fix = lmp->modify->fix[ifix];
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if (fix->thermo_virial) {
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EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress,
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epsilon);
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}
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stats.reset();
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// global scalar
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if (fix->scalar_flag) {
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double value = fix->compute_scalar();
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EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
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}
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// global vector
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if (fix->vector_flag) {
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int num = fix->size_vector;
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EXPECT_EQ(num, test_config.global_vector.size());
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for (int i = 0; i < num; ++i)
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EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
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epsilon);
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}
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if (print_stats && stats.has_data())
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std::cerr << "global_data, restart, verlet: " << stats << std::endl;
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}
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if (lmp->atom->rmass == nullptr) {
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if (!verbose) ::testing::internal::CaptureStdout();
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restart_lammps(lmp, test_config, true, false);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon);
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EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon);
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ifix = lmp->modify->find_fix("test");
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if (ifix < 0) {
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FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
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} else {
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Fix *fix = lmp->modify->fix[ifix];
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if (fix->thermo_virial) {
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EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress,
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epsilon);
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}
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stats.reset();
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// global scalar
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if (fix->scalar_flag) {
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double value = fix->compute_scalar();
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EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
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}
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// global vector
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if (fix->vector_flag) {
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int num = fix->size_vector;
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EXPECT_EQ(num, test_config.global_vector.size());
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for (int i = 0; i < num; ++i)
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EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
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epsilon);
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}
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if (print_stats && stats.has_data())
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std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
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}
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}
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// rigid fixes need work to test properly with r-RESPA,
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// also, torque is not supported by respa/omp
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ifix = lmp->modify->find_fix("test");
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if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && !lmp->atom->torque) {
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if (!verbose) ::testing::internal::CaptureStdout();
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cleanup_lammps(lmp, test_config);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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::testing::internal::CaptureStdout();
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lmp = init_lammps(args, test_config, true);
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output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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// lower required precision by two orders of magnitude to accommodate respa
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epsilon *= 100.0;
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EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon);
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EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon);
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ifix = lmp->modify->find_fix("test");
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if (ifix < 0) {
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FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
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} else {
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Fix *fix = lmp->modify->fix[ifix];
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if (fix->thermo_virial) {
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EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress,
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1000 * epsilon);
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}
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stats.reset();
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// global scalar
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if (fix->scalar_flag) {
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double value = fix->compute_scalar();
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EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
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}
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// global vector
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if (fix->vector_flag) {
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int num = fix->size_vector;
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EXPECT_EQ(num, test_config.global_vector.size());
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for (int i = 0; i < num; ++i)
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EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
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10 * epsilon);
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}
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if (print_stats && stats.has_data())
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std::cerr << "global_data, normal run, respa: " << stats << std::endl;
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}
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if (!verbose) ::testing::internal::CaptureStdout();
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restart_lammps(lmp, test_config, false, true);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon);
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EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon);
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ifix = lmp->modify->find_fix("test");
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if (ifix < 0) {
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FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
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} else {
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Fix *fix = lmp->modify->fix[ifix];
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if (fix->thermo_virial) {
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EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress,
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1000 * epsilon);
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}
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stats.reset();
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// global scalar
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if (fix->scalar_flag) {
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double value = fix->compute_scalar();
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EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
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}
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// global vector
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if (fix->vector_flag) {
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int num = fix->size_vector;
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EXPECT_EQ(num, test_config.global_vector.size());
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for (int i = 0; i < num; ++i)
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EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
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10 * epsilon);
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}
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if (print_stats && stats.has_data())
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std::cerr << "global_data, restart, respa: " << stats << std::endl;
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}
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if (lmp->atom->rmass == nullptr) {
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if (!verbose) ::testing::internal::CaptureStdout();
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restart_lammps(lmp, test_config, true, true);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon);
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EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon);
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ifix = lmp->modify->find_fix("test");
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if (ifix < 0) {
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FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
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} else {
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Fix *fix = lmp->modify->fix[ifix];
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if (fix->thermo_virial) {
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EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress,
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1000 * epsilon);
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}
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stats.reset();
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// global scalar
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if (fix->scalar_flag) {
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double value = fix->compute_scalar();
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EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
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}
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// global vector
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if (fix->vector_flag) {
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int num = fix->size_vector;
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EXPECT_EQ(num, test_config.global_vector.size());
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for (int i = 0; i < num; ++i)
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EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
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10 * epsilon);
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}
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if (print_stats && stats.has_data())
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std::cerr << "global_data, rmass, respa: " << stats << std::endl;
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}
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}
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}
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if (!verbose) ::testing::internal::CaptureStdout();
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cleanup_lammps(lmp, test_config);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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};
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