update for handling r-RESPA properly (70f37d66) · Commits · 郑智淋 / lammps

unittest/force-styles/test_fix_timestep.cpp

+349 −339

Original line number	Diff line number	Diff line
		@@ -296,7 +296,6 @@ TEST(FixTimestep, plain)

		::testing::internal::CaptureStdout();
		LAMMPS *lmp = init_lammps(argc, argv, test_config);

		std::string output = ::testing::internal::GetCapturedStdout();
		if (verbose) std::cout << output;

		@@ -318,8 +317,9 @@ TEST(FixTimestep, plain)

		double epsilon = test_config.epsilon;

		auto x = lmp->atom->x;
		auto tag = lmp->atom->tag;
		auto x = lmp->atom->x;
		auto v = lmp->atom->v;
		ErrorStats stats;
		stats.reset();
		const std::vector<coord_t> &x_ref = test_config.run_pos;
		@@ -331,7 +331,6 @@ TEST(FixTimestep, plain)
		}
		if (print_stats) std::cerr << "run_pos, normal run, verlet: " << stats << std::endl;

		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());
		@@ -396,8 +395,9 @@ TEST(FixTimestep, plain)
		restart_lammps(lmp, test_config, false, false);
		if (!verbose) ::testing::internal::GetCapturedStdout();

		x = lmp->atom->x;
		tag = lmp->atom->tag;
		x = lmp->atom->x;
		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, x_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		@@ -407,7 +407,6 @@ TEST(FixTimestep, plain)
		}
		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) {
		@@ -518,6 +517,10 @@ TEST(FixTimestep, plain)
		std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
		}

		// rigid fixes need work to test properly with r-RESPA
		ifix = lmp->modify->find_fix("test");
		if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid")) {

		if (!verbose) ::testing::internal::CaptureStdout();
		cleanup_lammps(lmp, test_config);
		if (!verbose) ::testing::internal::GetCapturedStdout();
		@@ -527,11 +530,12 @@ TEST(FixTimestep, plain)
		output = ::testing::internal::GetCapturedStdout();
		if (verbose) std::cout << output;

		// lower required precision by one order of magnitude to accommodate respa
		epsilon *= 10.0;
		// lower required precision by two orders of magnitude to accommodate respa
		epsilon *= 100.0;

		x = lmp->atom->x;
		tag = lmp->atom->tag;
		x = lmp->atom->x;
		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, x_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		@@ -541,7 +545,6 @@ 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) {
		@@ -559,13 +562,14 @@ TEST(FixTimestep, plain)
		if (fix->thermo_virial) {
		stats.reset();
		auto stress = fix->virial;
		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 normal run, respa: " << stats << std::endl;
		EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
		if (print_stats)
		std::cerr << "run_stress normal run, respa: " << stats << std::endl;
		}

		stats.reset();
		@@ -573,7 +577,7 @@ TEST(FixTimestep, plain)
		// global scalar
		if (fix->scalar_flag) {
		double value = fix->compute_scalar();
		EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
		EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
		}

		// global vector
		@@ -583,18 +587,19 @@ TEST(FixTimestep, plain)

		for (int i = 0; i < num; ++i)
		EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
		epsilon);
		10 * epsilon);
		}
		if (print_stats && stats.has_data())
		std::cerr << "global_data, normal run, verlet: " << stats << std::endl;
		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();

		x = lmp->atom->x;
		tag = lmp->atom->tag;
		x = lmp->atom->x;
		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, x_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		@@ -604,7 +609,6 @@ 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) {
		@@ -622,12 +626,12 @@ TEST(FixTimestep, plain)
		if (fix->thermo_virial) {
		stats.reset();
		auto stress = fix->virial;
		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);
		EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
		if (print_stats) std::cerr << "run_stress restart, respa: " << stats << std::endl;
		}

		@@ -636,7 +640,7 @@ TEST(FixTimestep, plain)
		// global scalar
		if (fix->scalar_flag) {
		double value = fix->compute_scalar();
		EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
		EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
		}

		// global vector
		@@ -646,7 +650,7 @@ TEST(FixTimestep, plain)

		for (int i = 0; i < num; ++i)
		EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
		epsilon);
		10 * epsilon);
		}
		if (print_stats && stats.has_data())
		std::cerr << "global_data, restart, respa: " << stats << std::endl;
		@@ -685,12 +689,12 @@ TEST(FixTimestep, plain)
		if (fix->thermo_virial) {
		stats.reset();
		auto stress = fix->virial;
		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);
		EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
		if (print_stats) std::cerr << "run_stress rmass, respa: " << stats << std::endl;
		}

		@@ -699,7 +703,7 @@ TEST(FixTimestep, plain)
		// global scalar
		if (fix->scalar_flag) {
		double value = fix->compute_scalar();
		EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
		EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
		}

		// global vector
		@@ -709,11 +713,12 @@ TEST(FixTimestep, plain)

		for (int i = 0; i < num; ++i)
		EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
		epsilon);
		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);
		@@ -753,8 +758,9 @@ TEST(FixTimestep, omp)

		double epsilon = test_config.epsilon;

		auto x = lmp->atom->x;
		auto tag = lmp->atom->tag;
		auto x = lmp->atom->x;
		auto v = lmp->atom->v;
		ErrorStats stats;
		stats.reset();
		const std::vector<coord_t> &x_ref = test_config.run_pos;
		@@ -766,7 +772,6 @@ TEST(FixTimestep, omp)
		}
		if (print_stats) std::cerr << "run_pos, normal run, verlet: " << stats << std::endl;

		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());
		@@ -795,7 +800,6 @@ TEST(FixTimestep, omp)
		}

		stats.reset();

		// global scalar
		if (fix->scalar_flag) {
		double value = fix->compute_scalar();
		@@ -832,8 +836,9 @@ TEST(FixTimestep, omp)
		restart_lammps(lmp, test_config, false, false);
		if (!verbose) ::testing::internal::GetCapturedStdout();

		x = lmp->atom->x;
		tag = lmp->atom->tag;
		x = lmp->atom->x;
		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, x_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		@@ -843,7 +848,6 @@ 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) {
		@@ -954,6 +958,10 @@ TEST(FixTimestep, omp)
		std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
		}

		// rigid fixes need work to test properly with r-RESPA
		ifix = lmp->modify->find_fix("test");
		if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid")) {

		if (!verbose) ::testing::internal::CaptureStdout();
		cleanup_lammps(lmp, test_config);
		if (!verbose) ::testing::internal::GetCapturedStdout();
		@@ -963,11 +971,12 @@ TEST(FixTimestep, omp)
		output = ::testing::internal::GetCapturedStdout();
		if (verbose) std::cout << output;

		// lower required precision by one order of magnitude to accommodate respa
		epsilon *= 10.0;
		// lower required precision by two orders of magnitude to accommodate respa
		epsilon *= 100.0;

		x = lmp->atom->x;
		tag = lmp->atom->tag;
		x = lmp->atom->x;
		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, x_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		@@ -977,7 +986,6 @@ 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) {
		@@ -995,13 +1003,14 @@ TEST(FixTimestep, omp)
		if (fix->thermo_virial) {
		stats.reset();
		auto stress = fix->virial;
		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 normal run, respa: " << stats << std::endl;
		EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
		if (print_stats)
		std::cerr << "run_stress normal run, respa: " << stats << std::endl;
		}

		stats.reset();
		@@ -1009,7 +1018,7 @@ TEST(FixTimestep, omp)
		// global scalar
		if (fix->scalar_flag) {
		double value = fix->compute_scalar();
		EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
		EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
		}

		// global vector
		@@ -1019,18 +1028,19 @@ TEST(FixTimestep, omp)

		for (int i = 0; i < num; ++i)
		EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
		epsilon);
		10 * epsilon);
		}
		if (print_stats && stats.has_data())
		std::cerr << "global_data, normal run, verlet: " << stats << std::endl;
		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();

		x = lmp->atom->x;
		tag = lmp->atom->tag;
		x = lmp->atom->x;
		v = lmp->atom->v;
		stats.reset();
		ASSERT_EQ(nlocal + 1, x_ref.size());
		for (int i = 0; i < nlocal; ++i) {
		@@ -1040,7 +1050,6 @@ 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) {
		@@ -1058,12 +1067,12 @@ TEST(FixTimestep, omp)
		if (fix->thermo_virial) {
		stats.reset();
		auto stress = fix->virial;
		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);
		EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
		if (print_stats) std::cerr << "run_stress restart, respa: " << stats << std::endl;
		}

		@@ -1072,7 +1081,7 @@ TEST(FixTimestep, omp)
		// global scalar
		if (fix->scalar_flag) {
		double value = fix->compute_scalar();
		EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
		EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
		}

		// global vector
		@@ -1082,7 +1091,7 @@ TEST(FixTimestep, omp)

		for (int i = 0; i < num; ++i)
		EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
		epsilon);
		10 * epsilon);
		}
		if (print_stats && stats.has_data())
		std::cerr << "global_data, restart, respa: " << stats << std::endl;
		@@ -1121,12 +1130,12 @@ TEST(FixTimestep, omp)
		if (fix->thermo_virial) {
		stats.reset();
		auto stress = fix->virial;
		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);
		EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
		if (print_stats) std::cerr << "run_stress rmass, respa: " << stats << std::endl;
		}

		@@ -1135,7 +1144,7 @@ TEST(FixTimestep, omp)
		// global scalar
		if (fix->scalar_flag) {
		double value = fix->compute_scalar();
		EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
		EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
		}

		// global vector
		@@ -1145,11 +1154,12 @@ TEST(FixTimestep, omp)

		for (int i = 0; i < num; ++i)
		EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
		epsilon);
		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);

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