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now also test for global scalars and vectors and t_target for thermostats

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This commit is contained in:
Axel Kohlmeyer
2020-08-09 01:48:12 -04:00
parent b1e9b6d3fc
commit a27a03bc1a
12 changed files with 440 additions and 242 deletions
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198
unittest/force-styles/test_fix_timestep.cpp
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@ -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);