now also test for global scalars and vectors and t_target for thermostats (a27a03bc) · Commits · 郑智淋 / lammps

unittest/force-styles/test_fix_timestep.cpp

+186 −12

Original line number	Diff line number	Diff line
		@@ -36,6 +36,7 @@
		#include "pair.h"
		#include "universe.h"
		#include "utils.h"
		#include "variable.h"

		#include <cctype>
		#include <cstdio>
		@@ -138,9 +139,9 @@ LAMMPS init_lammps(int argc, char *argv, const TestConfig &cfg, const bool use
		command("timestep 0.25");
		command("run 0 post no");
		command("thermo 2");
		command("run 4 post no");
		command("run 4 post no start 0 stop 8");
		command("write_restart " + cfg.basename + ".restart");
		command("run 4 post no");
		command("run 4 post no start 0 stop 8");
		return lmp;
		}

		@@ -166,7 +167,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use
		command(post_command);

		command("thermo 2");
		command("run 4 post no");
		command("run 4 post no start 0 stop 8");
		}

		// re-generate yaml file with current settings.
		@@ -233,7 +234,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)

		int ifix = lmp->modify->find_fix("test");
		if (ifix < 0) {
		std::cerr << "WARNING: no fix defined with fix ID 'test'\n";
		std::cerr << "ERROR: no fix defined with fix ID 'test'\n";
		exit(1);
		} else {
		Fix *fix = lmp->modify->fix[ifix];

		@@ -318,17 +320,57 @@ TEST(FixTimestep, plain)
		EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
		}
		if (print_stats) std::cerr << "run_pos, normal_run, verlet: " << stats << std::endl;
		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());
		for (int i = 0; i < nlocal; ++i) {
		EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
		EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
		}
		if (print_stats) std::cerr << "run_vel, normal_run, verlet: " << stats << std::endl;
		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);
		@@ -346,6 +388,7 @@ 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) {
		EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
		@@ -354,6 +397,32 @@ TEST(FixTimestep, plain)
		}
		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();
		@@ -370,6 +439,7 @@ TEST(FixTimestep, plain)
		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);
		@@ -378,6 +448,32 @@ TEST(FixTimestep, plain)
		}
		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();
		@@ -397,7 +493,7 @@ TEST(FixTimestep, plain)
		EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
		}
		if (print_stats) std::cerr << "run_pos, normal_run, respa: " << stats << std::endl;
		if (print_stats) std::cerr << "run_pos, normal run, respa: " << stats << std::endl;

		v = lmp->atom->v;
		ASSERT_EQ(nlocal + 1, v_ref.size());
		@@ -406,7 +502,33 @@ TEST(FixTimestep, plain)
		EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
		}
		if (print_stats) std::cerr << "run_vel, normal_run, respa: " << stats << std::endl;
		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);
		@@ -432,6 +554,32 @@ TEST(FixTimestep, plain)
		}
		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();
		@@ -456,6 +604,32 @@ TEST(FixTimestep, plain)
		}
		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();
		@@ -506,7 +680,7 @@ TEST(FixTimestep, omp)
		EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
		}
		if (print_stats) std::cerr << "run_pos, normal_run, verlet: " << stats << std::endl;
		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;
		@@ -516,7 +690,7 @@ TEST(FixTimestep, omp)
		EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
		}
		if (print_stats) std::cerr << "run_vel, normal_run, verlet: " << stats << std::endl;
		if (print_stats) std::cerr << "run_vel, normal run, verlet: " << stats << std::endl;

		if (!verbose) ::testing::internal::CaptureStdout();
		restart_lammps(lmp, test_config, false, false);
		@@ -585,7 +759,7 @@ TEST(FixTimestep, omp)
		EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
		}
		if (print_stats) std::cerr << "run_pos, normal_run, respa: " << stats << std::endl;
		if (print_stats) std::cerr << "run_pos, normal run, respa: " << stats << std::endl;

		v = lmp->atom->v;
		ASSERT_EQ(nlocal + 1, v_ref.size());
		@@ -594,7 +768,7 @@ TEST(FixTimestep, omp)
		EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
		}
		if (print_stats) std::cerr << "run_vel, normal_run, respa: " << stats << std::endl;
		if (print_stats) std::cerr << "run_vel, normal run, respa: " << stats << std::endl;

		if (!verbose) ::testing::internal::CaptureStdout();
		restart_lammps(lmp, test_config, false, false);

unittest/force-styles/tests/fix-timestep-nph.yaml

+5 −2

Original line number	Diff line number	Diff line
		---
		lammps_version: 21 Jul 2020
		date_generated: Sat Aug 8 22:49:00 202
		date_generated: Sun Aug 9 01:35:09 202
		epsilon: 2e-13
		prerequisites: ! \|
		atom full
		@@ -10,9 +10,12 @@ prerequisites: ! \|
		fix npt
		pre_commands: ! ""
		post_commands: ! \|
		fix move solute nph aniso 1.0 1.0 100.0 ptemp 100.0
		fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target}
		input_file: in.fourmol
		natoms: 29
		global_scalar: 157.324084394267
		global_vector: ! \|-
		24 0.03779589355959809 0.0378543238394701 0.0814930782748335 0.028248293610003753 0.0279889837013807 0.05271778317404765 0.10922288247510527 0.003432986107891325 -0.00019663938272068216 0.16528794737894137 0.011258064080467449 -0.00017670519165357258 0.0027918640291821383 0.0027918640291821383 0.0027918640291821383 23.78585346226122 23.351165413038956 82.84161957437075 0.021704844384784174 0.0006822052994608564 -3.907630988264038e-05 27.145348395585312 0.12593326978855884 3.102499112170687e-05
		run_pos: ! \|2
		1 -3.3823788788964571e-01 2.5923184268725246e+00 -1.3326165453435834e-01
		2 2.6302343361083658e-01 3.0813010897449002e+00 -8.7506015086293765e-01

unittest/force-styles/tests/fix-timestep-npt_aniso.yaml

+52 −49

Original line number	Diff line number	Diff line
		---
		lammps_version: 21 Jul 2020
		date_generated: Sat Aug 8 22:45:33 202
		epsilon: 2e-13
		date_generated: Sun Aug 9 01:35:09 202
		epsilon: 2.0e-12
		prerequisites: ! \|
		atom full
		pair lj/cut
		@@ -10,57 +10,60 @@ prerequisites: ! \|
		fix npt
		pre_commands: ! ""
		post_commands: ! \|
		fix move solute npt temp 100.0 100.0 1.0 aniso 1.0 1.0 100.0
		fix test solute npt temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0
		input_file: in.fourmol
		natoms: 29
		global_scalar: 345.94272531096
		global_vector: ! \|-
		36 1.4169071684612364 5.535272658072402 28.041790581267264 0.7092219494722652 1.5085625157051055 25.324283894797038 0.05999167853358788 0.05989083890902479 0.12901288516737153 0.03317285042065857 0.03262291617990187 0.06072028985784939 0.3107637718613713 0.03125271560466454 4.715238613295154e-05 0.38649179579696186 0.08297552890440986 0.0013280929809349209 23.65177431493126 1.0999730912448284 5.57248341230912 4.19813759986284 0.22612036180611508 63.721705933349575 0.0046367391195358066 0.0046367391195358066 0.0046367391195358066 24.601474985996315 23.792557398963673 82.42581259514502 0.061755184956018845 0.0062105605842783925 9.370153764438838e-06 111.3153021112916 5.130673391827199 0.0013144112674949137
		run_pos: ! \|2
		1 -3.4154960320553762e-01 2.5864620497532762e+00 -1.3432796772691802e-01
		2 2.6083650868831576e-01 3.0786368466679512e+00 -8.7645586593262959e-01
		3 -7.8385371845351770e-01 1.2921492031632962e+00 -6.2833298300421347e-01
		4 -1.6972632895916391e+00 1.5512922828719766e+00 -1.3082497324162672e+00
		5 -9.9424398792095658e-01 9.7372944090074398e-01 4.8349089440133852e-01
		6 2.2178828575644527e-01 2.7604671070987230e-01 -1.3148408052153782e+00
		7 2.9694525796959681e-01 -9.5977824318271843e-03 -2.6609926600082643e+00
		8 1.1581432518346269e+00 -4.9772922380132645e-01 -6.6017073681062399e-01
		9 1.3747792192425061e+00 -2.5646882079416855e-01 3.4822457243057769e-01
		10 2.0591203780128673e+00 -1.4949883681449885e+00 -1.0097855378214593e+00
		11 1.8021489507598769e+00 -2.0591669340472087e+00 -1.9971806701956218e+00
		12 3.0639398406366478e+00 -5.0140372332212735e-01 -1.7101768141343676e+00
		13 4.1478859466511402e+00 -9.2207910556300732e-01 -1.7293149107757149e+00
		14 2.6494219589292118e+00 -4.2303200243283801e-01 -2.8362401779572153e+00
		15 3.0292090996634968e+00 5.8557250697387886e-01 -1.2937695606692463e+00
		16 2.7095174274447782e+00 -2.4896932134427399e+00 5.4572023038723216e-02
		17 2.2517658181490798e+00 -2.1690434764456201e+00 1.3240641192435874e+00
		18 2.1640583339939283e+00 3.1416611624616610e+00 -3.7664448230434227e+00
		19 1.5372073175820899e+00 2.7406266495271634e+00 -4.5601456570381460e+00
		20 2.8138318753675460e+00 3.8329709288743530e+00 -4.2245166514105614e+00
		21 5.0388073805158236e+00 -4.2249829590506458e+00 -3.8809348531153205e+00
		22 4.4803638726572395e+00 -4.3603195678504409e+00 -4.7966301167357992e+00
		23 5.9019149391706858e+00 -3.7069439736666290e+00 -4.1636701269844041e+00
		24 2.0912876747933886e+00 3.2809335212567632e+00 3.4752915440869376e+00
		25 1.2930641927170834e+00 3.4094388878665729e+00 2.7739404542633288e+00
		26 2.6233847835660207e+00 4.1743341203580400e+00 3.5381572936371217e+00
		27 -2.0939426762084432e+00 -4.5163206964554377e+00 2.3406717261314824e+00
		28 -2.9033001594188597e+00 -4.1684877951660102e+00 1.7683262773697273e+00
		29 -1.4183113893825645e+00 -3.7307934326219661e+00 2.5120669532806907e+00
		1 -3.8264014910366395e-01 2.6468430386928645e+00 -1.1358259312129881e-01
		2 2.3223700974986805e-01 3.1501681511950022e+00 -8.8939962892509250e-01
		3 -8.3367736600678199e-01 1.3264780186508425e+00 -6.2955499777237023e-01
		4 -1.7674636455024277e+00 1.5903329184353279e+00 -1.3418357475064342e+00
		5 -1.0489147214039205e+00 1.0002223845628357e+00 5.3387298642615200e-01
		6 1.9736817231336090e-01 2.8192906319194577e-01 -1.3564250527573822e+00
		7 2.7035968518224962e-01 -4.1458715182365324e-03 -2.7533478230368269e+00
		8 1.1502272637430115e+00 -5.0399512759851284e-01 -6.6657767643727261e-01
		9 1.3718413883040421e+00 -2.5832574678249642e-01 3.9010403557383633e-01
		10 2.0700065311314262e+00 -1.5216247504588036e+00 -1.0290373665976791e+00
		11 1.8098872952219072e+00 -2.0999637745137818e+00 -2.0635999744134095e+00
		12 3.0991665102516066e+00 -5.0827198197907997e-01 -1.7640806579448851e+00
		13 4.2066587149074426e+00 -9.3857810233864392e-01 -1.7840942167336094e+00
		14 2.6759515465518486e+00 -4.2761832687729395e-01 -2.9425919042471707e+00
		15 3.0644522116999280e+00 6.0271520390200628e-01 -1.3287670336670825e+00
		16 2.7346276835974663e+00 -2.5388727410913496e+00 9.1946930468836285e-02
		17 2.2708321758330143e+00 -2.2142949998379819e+00 1.4105210386413010e+00
		18 2.1794740514532709e+00 3.2158859865955094e+00 -3.9194419327848404e+00
		19 1.5385903128665852e+00 2.8059246559312694e+00 -4.7513352933768029e+00
		20 2.8437934599371530e+00 3.9225839454966742e+00 -4.3995559711875991e+00
		21 5.1185773921153395e+00 -4.3147357658479173e+00 -4.0394411715300267e+00
		22 4.5476325364229648e+00 -4.4530848965129080e+00 -4.9991992787470867e+00
		23 6.0010065252121372e+00 -3.7851655046004113e+00 -4.3357815394152937e+00
		24 2.1050743441754260e+00 3.3582584749845896e+00 3.6707635261817320e+00
		25 1.2889817862515160e+00 3.4896243035946117e+00 2.9356637378500672e+00
		26 2.6490830088073487e+00 4.2715457024198269e+00 3.7366543472814548e+00
		27 -2.1738468092909162e+00 -4.6125585283458737e+00 2.4815463136929843e+00
		28 -3.0013226147256966e+00 -4.2569830492730576e+00 1.8816598597585177e+00
		29 -1.4830908024080616e+00 -3.8095458399920190e+00 2.6611890019650328e+00
		run_vel: ! \|2
		1 3.2607305579658414e-03 5.2283910924909999e-03 3.7189453458053088e-04
		2 -2.6099687606138575e-04 -1.5858139573932597e-04 1.3920577944194223e-03
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		5 -4.2824834817012233e-03 -3.9252449796855051e-03 -3.7914431052465717e-03
		6 -1.2591061258711877e-02 1.4385245865933177e-02 6.9915761704122800e-03
		7 4.0098078854369989e-05 -2.3446853910990373e-03 -1.2614639941631717e-02
		8 2.3965890345473821e-03 -6.0994175327269728e-04 1.2568091229152005e-02
		9 -7.7335302970379135e-04 8.6656138219381616e-04 9.8057603281344482e-04
		10 1.0241999506509702e-02 -9.9094532829751558e-03 -5.6180123013999921e-03
		11 -1.5225083896873166e-03 -3.4753336379362112e-04 1.6891254556377379e-03
		12 4.2691859395093464e-04 -1.8671590385837861e-04 -1.3110805884175487e-03
		13 -8.2163511795904881e-04 2.3384239797411134e-03 -3.0513064093908516e-05
		14 2.2833004454906138e-03 -1.7705422123508389e-03 1.7117775385344322e-03
		15 6.5476273652761876e-05 -3.2896157292501842e-03 1.3424727328414407e-03
		16 4.3424814937849361e-03 -2.7213585718420478e-03 -1.1305727101324294e-02
		17 -3.1348917067878955e-03 2.3832241031205839e-03 8.8113219185493499e-03
		1 3.3117305291394013e-03 4.3156665228280978e-03 -7.7084708620121529e-04
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		4 7.7998047376445691e-04 -3.0812198752673626e-03 2.8509136192942362e-03
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		6 -1.0626553408330779e-02 1.2040577434471776e-02 3.5646126723420176e-03
		7 -1.3032515506956909e-04 -1.5340555295840941e-03 -8.6132879737892114e-03
		8 2.0787989807421383e-03 -3.1543904630818741e-04 1.1755936166458321e-02
		9 -1.6040577561806835e-03 1.4749480835649854e-04 -2.5321819103773708e-03
		10 9.2656425810588739e-03 -8.6264499339171498e-03 -5.3520586203460617e-03
		11 -1.1965362264882086e-03 4.4097721195436937e-04 3.4566912950422320e-03
		12 1.7581181514447641e-04 -2.6768830740611378e-04 -1.5120877019447641e-03
		13 -1.8799040776129392e-03 2.7048735162129404e-03 9.9198423662933872e-05
		14 2.8955342550013889e-03 -1.7809564398167011e-03 3.8690325081093147e-03
		15 1.8303928593785574e-04 -4.3666879661390769e-03 7.3514082185750763e-04
		16 2.5987668644668156e-03 -1.2734932981677274e-03 -7.6261947665517190e-03
		17 -2.0156838621095729e-03 1.6099202860238610e-03 5.5731574622651624e-03
		18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
		19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
		20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03

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unittest/force-styles/tests/fix-timestep-npt_tri.yaml

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