ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge branch 'develop' into kokkos-unit-testing

Browse Source
This commit is contained in:
alphataubio
2024-07-27 03:27:35 -04:00
committed by GitHub
parent 241d36b14e 7396426963
commit 16fabe83ae
768 changed files with 94241 additions and 15377 deletions
Download Patch File Download Diff File Expand all files Collapse all files

299
unittest/force-styles/test_fix_timestep.cpp
View File

@ -36,6 +36,7 @@
#include "pair.h"
#include "platform.h"
#include "universe.h"
#include "update.h"
#include "utils.h"
#include "variable.h"
@ -61,7 +62,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_respa = false)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_respa = false)
{
LAMMPS *lmp;
@ -70,7 +71,7 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r
// check if prerequisite styles are available
Info *info = new Info(lmp);
int nfail = 0;
for (auto &prerequisite : cfg.prerequisites) {
for (const auto &prerequisite : cfg.prerequisites) {
std::string style = prerequisite.second;
// this is a test for fix styles, so if the suffixed
@ -96,7 +97,7 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r
};
command("variable input_dir index " + INPUT_FOLDER);
for (auto &pre_command : cfg.pre_commands)
for (const auto &pre_command : cfg.pre_commands)
command(pre_command);
std::string input_file = platform::path_join(INPUT_FOLDER, cfg.input_file);
@ -127,7 +128,7 @@ LAMMPS *init_lammps(LAMMPS::argv & args, const TestConfig &cfg, const bool use_r
command("group solute molecule 1:2");
command("group solvent molecule 3:5");
for (auto &post_command : cfg.post_commands)
for (const auto &post_command : cfg.post_commands)
command(post_command);
command("timestep 0.25");
@ -157,9 +158,16 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use
if (use_respa) command("run_style respa 2 1 bond 1 pair 2");
for (auto &post_command : cfg.post_commands)
for (const auto &post_command : cfg.post_commands)
command(post_command);
auto *ifix = lmp->modify->get_fix_by_id("test");
if (ifix && !utils::strmatch(ifix->style, "^move")) {
// must be set to trigger calling Fix::reset_dt() with timestep
lmp->update->first_update = 1;
// test validity of Fix::reset_dt(). With run_style respa there may be segfaults
command("timestep 0.25");
}
command("thermo 2");
command("run 4 post no start 0 stop 8");
}
@ -170,7 +178,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
LAMMPS::argv args = {"FixIntegrate", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp = init_lammps(args, config);
LAMMPS *lmp = init_lammps(args, config);
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -190,40 +198,38 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// natoms
writer.emit("natoms", natoms);
int ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
auto *ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
std::cerr << "ERROR: no fix defined with fix ID 'test'\n";
exit(1);
} else {
Fix *fix = lmp->modify->fix[ifix];
// run_stress, if enabled
if (fix->thermo_virial) {
auto stress = fix->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}",
stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
if (ifix->thermo_virial) {
auto *stress = ifix->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}",
stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
}
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
writer.emit("global_scalar", value);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->size_vector;
block = std::to_string(num);
for (int i = 0; i < num; ++i)
block += fmt::format(" {}", fix->compute_vector(i));
block += fmt::format(" {}", ifix->compute_vector(i));
writer.emit_block("global_vector", block);
}
}
// run_pos
block.clear();
auto x = lmp->atom->x;
auto *x = lmp->atom->x;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, x[j][0], x[j][1], x[j][2]);
@ -232,7 +238,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_vel
block.clear();
auto v = lmp->atom->v;
auto *v = lmp->atom->v;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, v[j][0], v[j][1], v[j][2]);
@ -283,37 +289,36 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
int ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
auto *ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->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),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
epsilon);
}
// check t_target for thermostats
int dim = -1;
double *ptr = (double *)fix->extract("t_target", dim);
int dim = -1;
auto *ptr = (double *)ifix->extract("t_target", dim);
if ((ptr != nullptr) && (dim == 0)) {
int ivar = lmp->input->variable->find("t_target");
if (ivar >= 0) {
@ -333,31 +338,30 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->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),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
epsilon);
}
if (print_stats && stats.has_data())
@ -372,31 +376,30 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->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),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
epsilon);
}
if (print_stats && stats.has_data())
@ -406,9 +409,9 @@ TEST(FixTimestep, plain)
// rigid fixes need work to test properly with r-RESPA.
// fix nve/limit cannot work with r-RESPA
ifix = lmp->modify->find_fix("test");
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") &&
!utils::strmatch(lmp->modify->fix[ifix]->style, "^nve/limit")) {
ifix = lmp->modify->get_fix_by_id("test");
if (ifix && !utils::strmatch(ifix->style, "^rigid") &&
!utils::strmatch(ifix->style, "^nve/limit")) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -424,31 +427,30 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress,
1000 * epsilon);
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, respa)", ifix->virial,
test_config.run_stress, 1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->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),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
@ -462,31 +464,30 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, respa)", ifix->virial, test_config.run_stress,
1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->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),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
@ -501,31 +502,30 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, respa)", ifix->virial, test_config.run_stress,
1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->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),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
@ -551,7 +551,6 @@ TEST(FixTimestep, omp)
LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
std::string output = ::testing::internal::GetCapturedStdout();
@ -584,37 +583,36 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
int ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
auto *ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->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),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
epsilon);
}
// check t_target for thermostats
int dim = -1;
double *ptr = (double *)fix->extract("t_target", dim);
int dim = -1;
auto *ptr = (double *)ifix->extract("t_target", dim);
if ((ptr != nullptr) && (dim == 0)) {
int ivar = lmp->input->variable->find("t_target");
if (ivar >= 0) {
@ -634,31 +632,30 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->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),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
epsilon);
}
if (print_stats && stats.has_data())
@ -673,31 +670,30 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (rmass, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (rmass, verlet)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->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),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
epsilon);
}
if (print_stats && stats.has_data())
@ -707,8 +703,8 @@ TEST(FixTimestep, omp)
// rigid fixes need work to test properly with r-RESPA,
// also, torque is not supported by respa/omp
ifix = lmp->modify->find_fix("test");
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && !lmp->atom->torque) {
ifix = lmp->modify->get_fix_by_id("test");
if (ifix && !utils::strmatch(ifix->style, "^rigid") && !lmp->atom->torque) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
@ -725,31 +721,30 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (normal run, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress,
1000 * epsilon);
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, respa)", ifix->virial,
test_config.run_stress, 1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->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),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
@ -763,31 +758,30 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (restart, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (restart, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, respa)", ifix->virial, test_config.run_stress,
1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->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),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())
@ -802,31 +796,30 @@ TEST(FixTimestep, omp)
EXPECT_POSITIONS("run_pos (rmass, respa)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (rmass, respa)", lmp->atom, test_config.run_vel, epsilon);
ifix = lmp->modify->find_fix("test");
if (ifix < 0) {
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress,
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, respa)", ifix->virial, test_config.run_stress,
1000 * epsilon);
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
}
// global vector
if (fix->vector_flag) {
int num = fix->size_vector;
if (ifix->vector_flag) {
int num = ifix->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),
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], ifix->compute_vector(i),
10 * epsilon);
}
if (print_stats && stats.has_data())