make plain and omp test consistent (d7c1162e) · Commits · 郑智淋 / lammps

unittest/force-styles/test_fix_timestep.cpp

+178 −0

Original line number	Diff line number	Diff line
		@@ -496,6 +496,7 @@ TEST(FixTimestep, plain)
		if (print_stats) std::cerr << "run_pos, normal run, respa: " << stats << std::endl;

		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, v_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
		@@ -546,6 +547,7 @@ TEST(FixTimestep, plain)
		if (print_stats) std::cerr << "run_pos, restart, respa: " << stats << std::endl;

		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, v_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
		@@ -596,6 +598,7 @@ TEST(FixTimestep, plain)
		if (print_stats) std::cerr << "run_pos, rmass, respa: " << stats << std::endl;

		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, v_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
		@@ -684,6 +687,7 @@ TEST(FixTimestep, omp)

		auto v = lmp->atom->v;
		const std::vector<coord_t> &v_ref = test_config.run_vel;
		stats.reset();
		ASSERT_EQ(nlocal + 1, v_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
		@@ -692,6 +696,45 @@ TEST(FixTimestep, omp)
		}
		if (print_stats) std::cerr << "run_vel, normal run, verlet: " << stats << std::endl;

		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];
		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();
		@@ -708,6 +751,7 @@ TEST(FixTimestep, omp)
		if (print_stats) std::cerr << "run_pos, restart, verlet: " << stats << std::endl;

		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, v_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
		@@ -716,6 +760,32 @@ TEST(FixTimestep, omp)
		}
		if (print_stats) std::cerr << "run_vel, restart, verlet: " << stats << std::endl;

		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];
		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 (!verbose) ::testing::internal::CaptureStdout();
		restart_lammps(lmp, test_config, true, false);
		if (!verbose) ::testing::internal::GetCapturedStdout();
		@@ -732,6 +802,7 @@ TEST(FixTimestep, omp)
		if (print_stats) std::cerr << "run_pos, rmass, verlet: " << stats << std::endl;

		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, v_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
		@@ -740,6 +811,32 @@ TEST(FixTimestep, omp)
		}
		if (print_stats) std::cerr << "run_vel, rmass, verlet: " << stats << std::endl;

		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];
		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;
		}

		if (!verbose) ::testing::internal::CaptureStdout();
		cleanup_lammps(lmp, test_config);
		if (!verbose) ::testing::internal::GetCapturedStdout();
		@@ -762,6 +859,7 @@ TEST(FixTimestep, omp)
		if (print_stats) std::cerr << "run_pos, normal run, respa: " << stats << std::endl;

		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, v_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
		@@ -770,6 +868,32 @@ TEST(FixTimestep, omp)
		}
		if (print_stats) std::cerr << "run_vel, normal run, respa: " << stats << std::endl;

		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];
		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, normal run, verlet: " << stats << std::endl;
		}

		if (!verbose) ::testing::internal::CaptureStdout();
		restart_lammps(lmp, test_config, false, false);
		if (!verbose) ::testing::internal::GetCapturedStdout();
		@@ -786,6 +910,7 @@ TEST(FixTimestep, omp)
		if (print_stats) std::cerr << "run_pos, restart, respa: " << stats << std::endl;

		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, v_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
		@@ -794,6 +919,32 @@ TEST(FixTimestep, omp)
		}
		if (print_stats) std::cerr << "run_vel, restart, respa: " << stats << std::endl;

		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];
		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, respa: " << stats << std::endl;
		}

		if (!verbose) ::testing::internal::CaptureStdout();
		restart_lammps(lmp, test_config, true, false);
		if (!verbose) ::testing::internal::GetCapturedStdout();
		@@ -810,6 +961,7 @@ TEST(FixTimestep, omp)
		if (print_stats) std::cerr << "run_pos, rmass, respa: " << stats << std::endl;

		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, v_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
		@@ -818,6 +970,32 @@ TEST(FixTimestep, omp)
		}
		if (print_stats) std::cerr << "run_vel, rmass, respa: " << stats << std::endl;

		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];
		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, respa: " << stats << std::endl;
		}

		if (!verbose) ::testing::internal::CaptureStdout();
		cleanup_lammps(lmp, test_config);
		if (!verbose) ::testing::internal::GetCapturedStdout();

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