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Merge branch 'develop' into collected-small-changes

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This commit is contained in:
Axel Kohlmeyer
2024-09-30 22:10:14 -04:00
parent 2749e091c7 75f86a68a7
commit b12aeb79b0
47 changed files with 1748 additions and 930 deletions
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2
unittest/force-styles/test_config.h
View File

@ -70,6 +70,7 @@ public:
std::vector<coord_t> restart_pos;
std::vector<coord_t> run_vel;
std::vector<coord_t> restart_vel;
std::vector<coord_t> run_torque;
TestConfig() :
lammps_version(""), date_generated(""), basename(""), epsilon(1.0e-14), input_file(""),
@ -94,6 +95,7 @@ public:
restart_pos.clear();
run_vel.clear();
restart_vel.clear();
run_torque.clear();
global_vector.clear();
}
TestConfig(const TestConfig &) = delete;

16
unittest/force-styles/test_config_reader.cpp
View File

@ -48,6 +48,7 @@ TestConfigReader::TestConfigReader(TestConfig &config) : config(config)
consumers["run_forces"] = &TestConfigReader::run_forces;
consumers["run_pos"] = &TestConfigReader::run_pos;
consumers["run_vel"] = &TestConfigReader::run_vel;
consumers["run_torque"] = &TestConfigReader::run_torque;
consumers["pair_style"] = &TestConfigReader::pair_style;
consumers["pair_coeff"] = &TestConfigReader::pair_coeff;
@ -228,6 +229,21 @@ void TestConfigReader::run_vel(const yaml_event_t &event)
}
}
void TestConfigReader::run_torque(const yaml_event_t &event)
{
config.run_torque.clear();
config.run_torque.resize(config.natoms + 1);
std::stringstream data((char *)event.data.scalar.value);
std::string line;
while (std::getline(data, line, '\n')) {
int tag;
coord_t xyz;
sscanf(line.c_str(), "%d %lg %lg %lg", &tag, &xyz.x, &xyz.y, &xyz.z);
config.run_torque[tag] = xyz;
}
}
void TestConfigReader::pair_style(const yaml_event_t &event)
{
config.pair_style = (char *)event.data.scalar.value;

1
unittest/force-styles/test_config_reader.h
View File

@ -41,6 +41,7 @@ public:
void run_forces(const yaml_event_t &event);
void run_pos(const yaml_event_t &event);
void run_vel(const yaml_event_t &event);
void run_torque(const yaml_event_t &event);
void pair_style(const yaml_event_t &event);
void pair_coeff(const yaml_event_t &event);
void bond_style(const yaml_event_t &event);

15
unittest/force-styles/test_dihedral_style.cpp
View File

@ -364,7 +364,7 @@ TEST(DihedralStyle, plain)
stats.reset();
auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = 0.0;
double energy = 0.0;
if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
@ -486,7 +486,7 @@ TEST(DihedralStyle, omp)
stats.reset();
auto *icompute = lmp->modify->get_compute_by_id("sum");
double energy = 0.0;
double energy = 0.0;
if (icompute) energy = icompute->compute_scalar();
EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for OPENMP with dihedral style hybrid
@ -542,8 +542,9 @@ TEST(DihedralStyle, kokkos_omp)
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen",
"-nocite", "-k", "on", "t", "4",
"-sf", "kk"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
@ -595,9 +596,9 @@ TEST(DihedralStyle, kokkos_omp)
// FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
//if (test_config.dihedral_style.substr(0, 6) != "hybrid")
// if (test_config.dihedral_style.substr(0, 6) != "hybrid")
// EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
//if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
// if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
@ -631,7 +632,7 @@ TEST(DihedralStyle, kokkos_omp)
// FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
//if (test_config.dihedral_style.substr(0, 6) != "hybrid")
// if (test_config.dihedral_style.substr(0, 6) != "hybrid")
// EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;

193
unittest/force-styles/test_fix_timestep.cpp
View File

@ -244,6 +244,20 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, v[j][0], v[j][1], v[j][2]);
}
writer.emit_block("run_vel", block);
// run_torque
if (lmp->atom->torque_flag) {
block.clear();
auto *t = lmp->atom->torque;
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, t[j][0], t[j][1], t[j][2]);
}
writer.emit_block("run_torque", block);
}
cleanup_lammps(lmp, config);
}
@ -288,6 +302,9 @@ 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);
if (lmp->atom->torque_flag)
EXPECT_TORQUES("run_torques (normal run, verlet)", lmp->atom, test_config.run_torque,
epsilon);
auto *ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
@ -337,6 +354,8 @@ 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);
if (lmp->atom->torque_flag)
EXPECT_TORQUES("run_torque (restart, verlet)", lmp->atom, test_config.run_torque, epsilon);
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
@ -832,3 +851,177 @@ TEST(FixTimestep, omp)
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
};
TEST(FixTimestep, kokkos_omp)
{
if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP();
LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles with /kk suffix\n"
"are not available in this LAMMPS configuration:\n";
for (auto &prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
GTEST_SKIP();
}
EXPECT_THAT(output, StartsWith("LAMMPS ("));
EXPECT_THAT(output, HasSubstr("Loop time"));
// abort if running in parallel and not all atoms are local
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for KOKKOS package
double epsilon = 10.0 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE)
if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
ErrorStats stats;
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);
if (lmp->atom->torque_flag)
EXPECT_TORQUES("run_torque (normal run, verlet)", lmp->atom, test_config.run_torque,
epsilon);
auto *ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (normal run, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global 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], ifix->compute_vector(i),
epsilon);
}
// check t_target for thermostats
int dim = -1;
double *ptr = (double *)ifix->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();
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);
if (lmp->atom->torque_flag)
EXPECT_TORQUES("run_torque (restart, verlet)", lmp->atom, test_config.run_torque, epsilon);
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (restart, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global 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], ifix->compute_vector(i),
epsilon);
}
if (print_stats && stats.has_data())
std::cerr << "global_data, restart, verlet: " << stats << std::endl;
}
if (lmp->atom->rmass == nullptr) {
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
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->get_fix_by_id("test");
if (!ifix) {
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
if (ifix->thermo_virial) {
EXPECT_STRESS("run_stress (rmass, verlet)", ifix->virial, test_config.run_stress,
epsilon);
}
stats.reset();
// global scalar
if (ifix->scalar_flag) {
double value = ifix->compute_scalar();
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
}
// global 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], ifix->compute_vector(i),
epsilon);
}
if (print_stats && stats.has_data())
std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
}
}
// skip RESPA tests for KOKKOS
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
};

17
unittest/force-styles/test_main.cpp
View File

@ -101,6 +101,23 @@ void EXPECT_VELOCITIES(const std::string &name, Atom *atom, const std::vector<co
if (print_stats) std::cerr << name << " stats: " << stats << std::endl;
}
void EXPECT_TORQUES(const std::string &name, Atom *atom, const std::vector<coord_t> &t_ref,
double epsilon)
{
SCOPED_TRACE("EXPECT_TORQUES: " + name);
double **t = atom->torque;
tagint *tag = atom->tag;
const int nlocal = atom->nlocal;
ASSERT_EQ(nlocal + 1, t_ref.size());
ErrorStats stats;
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(t[i][0], t_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(t[i][1], t_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(t[i][2], t_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << name << " stats: " << stats << std::endl;
}
// common read_yaml_file function
bool read_yaml_file(const char *infile, TestConfig &config)
{

2
unittest/force-styles/test_main.h
View File

@ -45,5 +45,7 @@ void EXPECT_POSITIONS(const std::string &name, LAMMPS_NS::Atom *atom,
const std::vector<coord_t> &x_ref, double epsilon);
void EXPECT_VELOCITIES(const std::string &name, LAMMPS_NS::Atom *atom,
const std::vector<coord_t> &v_ref, double epsilon);
void EXPECT_TORQUES(const std::string &name, LAMMPS_NS::Atom *atom,
const std::vector<coord_t> &t_ref, double epsilon);
#endif

58
unittest/force-styles/tests/fix-timestep-efield_const.yaml
View File

@ -1,6 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
lammps_version: 27 Jun 2024
tags: generated
date_generated: Tue Aug 6 02:04:43 2024
epsilon: 2e-13
skip_tests:
prerequisites: ! |
@ -10,11 +11,14 @@ pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute efield 0.0 -0.1 0.1
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 3.1221533030312409e-01 -2.8129669718847106e-01 0.0000000000000000e+00 0.0000000000000000e+00 2.8129669718847106e-01
global_scalar: -0.030918633114652927
global_vector: ! |-
3 0 -2.220446049250313e-16 2.220446049250313e-16
3 0 0 0
run_pos: ! |2
1 -2.7045797446143222e-01 2.4912780824342802e+00 -1.6702148063946790e-01
2 3.1004707684044314e-01 2.9610914097014920e+00 -8.5452223796947857e-01
@ -46,33 +50,33 @@ run_pos: ! |2
28 -2.7473562684513779e+00 -4.0200819932379650e+00 1.5830052163433976e+00
29 -1.3126000191359843e+00 -3.5962518039484861e+00 2.2746342468738585e+00
run_vel: ! |2
1 8.1658312222614663e-03 1.6575957150422167e-02 4.7291974403202448e-03
2 5.4638876708023821e-03 5.0404029111476506e-03 -1.3039774181753307e-03
3 -8.2285460105815302e-03 -1.2921801247052923e-02 -4.0992611431015756e-03
4 -3.7708744841912487e-03 -6.6156123307326833e-03 -1.0763844399678132e-03
5 -1.1020911952034354e-02 -9.9319392840069663e-03 -2.7996700321696274e-03
1 8.1658312222614663e-03 1.6575957150422167e-02 4.7291974403202422e-03
2 5.4638876708023821e-03 5.0404029111476524e-03 -1.3039774181753297e-03
3 -8.2285460105815285e-03 -1.2921801247052927e-02 -4.0992611431015730e-03
4 -3.7708744841912487e-03 -6.6156123307326850e-03 -1.0763844399678134e-03
5 -1.1020911952034355e-02 -9.9319392840069645e-03 -2.7996700321696287e-03
6 -3.9693502572798259e-02 4.6742328405570736e-02 3.7202597389078947e-02
7 9.0976114937484250e-04 -1.0062942346953162e-02 -5.1616508395410758e-02
8 7.9254327404120941e-03 -3.2975389442540595e-03 3.4504402492869846e-02
9 1.5591017009909064e-03 3.5830453659612422e-03 1.5180501660659096e-02
7 9.0976114937484228e-04 -1.0062942346953162e-02 -5.1616508395410758e-02
8 7.9254327404120941e-03 -3.2975389442540604e-03 3.4504402492869859e-02
9 1.5591017009909053e-03 3.5830453659612426e-03 1.5180501660659096e-02
10 2.9199490526855283e-02 -2.9258641689434338e-02 -1.5005297297757594e-02
11 -4.7836605087433386e-03 -3.7914729059920198e-03 -2.3035595838662840e-03
12 2.2697954637435859e-03 -3.0717924023358485e-04 -3.1050775042142892e-03
13 2.7523035532740596e-03 5.7750272572237955e-03 -7.5235664623991166e-04
14 3.5240740939544214e-03 -5.8353371764581791e-03 -3.9081837862824593e-03
11 -4.7836605087433395e-03 -3.7914729059920194e-03 -2.3035595838662840e-03
12 2.2697954637435872e-03 -3.0717924023358680e-04 -3.1050775042142913e-03
13 2.7523035532740596e-03 5.7750272572237955e-03 -7.5235664623990917e-04
14 3.5240740939544192e-03 -5.8353371764581765e-03 -3.9081837862824575e-03
15 -1.8549049501666087e-03 -5.8961708769767604e-03 6.3361117899020467e-03
16 1.8685917131732017e-02 -1.3347834929626302e-02 -4.5570644533488594e-02
17 -1.2900152726318757e-02 9.8178161596953993e-03 3.7244993882472807e-02
18 -8.0065793345388101e-04 -8.6270471230818341e-04 -1.4483040707563421e-03
19 1.2452390842995829e-03 -2.5061097113172779e-03 7.2998631014686054e-03
20 3.5930060230102141e-03 3.6938860309017889e-03 3.2322732690523012e-03
21 -1.4689220346471620e-03 -2.7352130047668410e-04 7.0581623957410638e-04
22 -7.0694199254063778e-03 -4.2577148925930248e-03 2.8079117595076618e-04
23 6.0446963119010697e-03 -1.4000131615444645e-03 2.5819754845290274e-03
24 3.1926368357822996e-04 -9.9445664356196447e-04 1.4999997179198298e-04
25 1.3789755154241975e-04 -4.4335894822910855e-03 -8.1808135929846665e-04
26 2.0485904038928891e-03 2.7813358638196055e-03 4.3245727151208667e-03
27 4.5604119916965464e-04 -1.0305523051824380e-03 2.1188058452236590e-04
28 -6.2544520862769975e-03 1.4127711175481057e-03 -1.8429821884839938e-03
29 6.4110631531126019e-04 3.1273432715248138e-03 3.7253671107199712e-03
18 -8.0065793345388101e-04 -8.6270471230818330e-04 -1.4483040707563431e-03
19 1.2452390842995818e-03 -2.5061097113172792e-03 7.2998631014686071e-03
20 3.5930060230102141e-03 3.6938860309017889e-03 3.2322732690523034e-03
21 -1.4689220346471620e-03 -2.7352130047668405e-04 7.0581623957410638e-04
22 -7.0694199254063787e-03 -4.2577148925930248e-03 2.8079117595076618e-04
23 6.0446963119010697e-03 -1.4000131615444645e-03 2.5819754845290278e-03
24 3.1926368357822991e-04 -9.9445664356196447e-04 1.4999997179198287e-04
25 1.3789755154241959e-04 -4.4335894822910855e-03 -8.1808135929846654e-04
26 2.0485904038928895e-03 2.7813358638196051e-03 4.3245727151208667e-03
27 4.5604119916965442e-04 -1.0305523051824363e-03 2.1188058452236553e-04
28 -6.2544520862769983e-03 1.4127711175481021e-03 -1.8429821884839938e-03
29 6.4110631531126225e-04 3.1273432715248112e-03 3.7253671107199729e-03
...

109
unittest/force-styles/tests/fix-timestep-efield_dipole_const.yaml Normal file
View File

@ -0,0 +1,109 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 21:46:33 2024
epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
fix efield
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute efield 0.0 -0.1 0.1
input_file: in.dipole
natoms: 29
global_scalar: 5.323551487649474
global_vector: ! |-
3 0 0 0
run_pos: ! |2
1 -2.7803395919988250e-01 2.4746113957575506e+00 -1.7221055624989043e-01
2 3.0862275733044281e-01 2.9608256711658929e+00 -8.5204259894833823e-01
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run_torque: ! |2
1 -8.5357527435914071e-01 -5.3719824654427417e-01 -5.3719824654427417e-01
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...

118
unittest/force-styles/tests/fix-timestep-efield_dipole_variable.yaml Normal file
View File

@ -0,0 +1,118 @@
---
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 22:46:18 2024
epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
fix efield
pre_commands: ! ""
post_commands: ! |
fix move all nve
variable xforce delete
variable xforce equal 0.1*step/10.0
variable yforce delete
variable yforce equal 0.2*step/20.0
variable zforce delete
variable zforce equal 0.3*step/30.0
fix test solute efield v_xforce v_yforce v_zforce
fix_modify test virial yes
input_file: in.dipole
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: 0
global_vector: ! |-
3 -1.1102230246251565e-16 -1.1102230246251565e-16 -1.1102230246251565e-16
run_pos: ! |2
1 -2.7803462088205888e-01 2.4746080899361873e+00 -1.7220863968422631e-01
2 3.0864099030230185e-01 2.9609184454137019e+00 -8.5209600355138704e-01
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27 -1.9618638791883911e+00 -4.3549504053758268e+00 2.1090482240812847e+00
28 -2.7443201293863759e+00 -4.0212170735729593e+00 1.5850082667482348e+00
29 -1.3141860113747683e+00 -3.5978986954166383e+00 2.2741894687371484e+00
run_vel: ! |2
1 1.1226228998813120e-03 1.3578676832028912e-03 2.0557170947250780e-05
2 3.9239288756989016e-03 4.7172177954433788e-03 1.2587212580222184e-03
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7 -5.3188586817768639e-05 -1.2346121248938561e-03 -3.2643401792630212e-03
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9 8.7162816848026234e-04 3.1364623622102896e-04 6.3917296813706522e-03
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29 -8.6242002780014568e-04 1.5767896868705918e-03 3.2980383776149932e-03
run_torque: ! |2
1 -2.4436070050579253e+00 4.5061479554988704e-01 1.9929922095080381e+00
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9 4.8925439897630674e-01 1.0664717371371024e+00 -1.5557261361134094e+00
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...

54
unittest/force-styles/tests/fix-timestep-efield_region.yaml
View File

@ -1,6 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sat Aug 3 05:18:10 2024
epsilon: 2e-13
skip_tests:
prerequisites: ! |
@ -11,8 +12,11 @@ post_commands: ! |
region half block 0 EDGE EDGE EDGE EDGE EDGE
fix move all nve
fix test solute efield 0.1 0.1 0.1 region half
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
1.1952991612400572e+00 1.9458378941195973e+00 -3.1399685374218067e-01 1.9458378941195973e+00 -3.1399685374218067e-01 -3.1399685374218067e-01
global_scalar: -2.8271402016174743
global_vector: ! |-
3 0.714877019 0.714877019 0.714877019
@ -47,33 +51,33 @@ run_pos: ! |2
28 -2.7473562684514778e+00 -4.0200819932382421e+00 1.5830052163435122e+00
29 -1.3126000191360516e+00 -3.5962518039482134e+00 2.2746342468738145e+00
run_vel: ! |2
1 8.1708759711752958e-03 1.6517639874638803e-02 4.7902879389058383e-03
2 5.5964331165928010e-03 5.3239383069183174e-03 -1.2861059284729379e-03
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...

60
unittest/force-styles/tests/fix-timestep-efield_variable.yaml
View File

@ -1,6 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sat Aug 3 05:18:19 2024
epsilon: 2e-13
skip_tests:
prerequisites: ! |
@ -15,8 +16,11 @@ post_commands: ! |
variable zforce equal 0.1*step/10.0
fix move all nve
fix test solute efield v_xforce 0.0 v_zforce
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: 0
global_vector: ! |-
3 10.275935322301738 0 -1.1102230246251565e-16
@ -51,33 +55,33 @@ run_pos: ! |2
28 -2.7473562684520521e+00 -4.0200819932381933e+00 1.5830052163436978e+00
29 -1.3126000191401406e+00 -3.5962518039484013e+00 2.2746342468762424e+00
run_vel: ! |2
1 8.3523967935972103e-03 1.6515254595637210e-02 4.7615576657187714e-03
2 5.8941247186566573e-03 5.1722227122822807e-03 -1.3701427920021986e-03
3 -8.2167795197999119e-03 -1.2923450588576815e-02 -4.1004252694225585e-03
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8 7.2583991981464485e-03 -3.4658371736488846e-03 3.4580276362563396e-02
9 3.6026391644265426e-03 3.7375102720979521e-03 1.5034460098373481e-02
1 8.3523967935972103e-03 1.6515254595637210e-02 4.7615576657187705e-03
2 5.8941247186566573e-03 5.1722227122822824e-03 -1.3701427920021960e-03
3 -8.2167795197999154e-03 -1.2923450588576812e-02 -4.1004252694225567e-03
4 -4.4263651845063883e-03 -6.5742418325391884e-03 -1.0955970988773414e-03
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7 6.9842523048380199e-04 -1.0129392818228253e-02 -5.1594363495221361e-02
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21 -1.4689220487945117e-03 -2.7352130624665958e-04 7.0581629574098927e-04
22 -7.0694199251650578e-03 -4.2577148930188916e-03 2.8079117843705611e-04
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27 4.5604125878886070e-04 -1.0305522515611520e-03 2.1188057217212626e-04
28 -6.2544520876729867e-03 1.4127711164508190e-03 -1.8429821875256107e-03
29 6.4110630762061020e-04 3.1273432725177990e-03 3.7253671155107236e-03
18 -8.0065803006974627e-04 -8.6270481571213190e-04 -1.4483040143169730e-03
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22 -7.0694199251650578e-03 -4.2577148930188933e-03 2.8079117843705719e-04
23 6.0446963110170554e-03 -1.4000131639167685e-03 2.5819754871353930e-03
24 3.1926366718644685e-04 -9.9445664582025221e-04 1.4999995653372695e-04
25 1.3789753947330365e-04 -4.4335894948247653e-03 -8.1808139114999804e-04
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27 4.5604125878886064e-04 -1.0305522515611514e-03 2.1188057217212599e-04
28 -6.2544520876729867e-03 1.4127711164508173e-03 -1.8429821875256107e-03
29 6.4110630762061150e-04 3.1273432725177981e-03 3.7253671155107249e-03
...

77
unittest/force-styles/tests/fix-timestep-gravity.yaml Normal file
View File

@ -0,0 +1,77 @@
---
lammps_version: 17 Apr 2024
tags: generated
date_generated: Fri Jun 7 18:18:25 2024
epsilon: 2e-14
skip_tests:
prerequisites: ! |
atom full
fix gravity
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute gravity 1.0 chute 24.0
input_file: in.fourmol
natoms: 29
global_scalar: -186.21588194703688
run_pos: ! |2
1 -2.7011524053324809e-01 2.4912159905686591e+00 -1.6772297284757851e-01
2 3.1038065295954353e-01 2.9612354631097353e+00 -8.5542808521697811e-01
3 -7.0364515675550809e-01 1.2305509956066307e+00 -6.2853972432728245e-01
4 -1.5814755764271355e+00 1.4837407818930601e+00 -1.2546355384456112e+00
5 -9.0685727950632855e-01 9.2652103885643056e-01 3.9877765004406607e-01
6 2.4865756250605056e-01 2.8313021504286667e-01 -1.2321877880510159e+00
7 3.4177563359756546e-01 -2.2646551100204085e-02 -2.5299935962974427e+00
8 1.1746955801477847e+00 -4.8863228562722372e-01 -6.3859878398896053e-01
9 1.3803927801722946e+00 -2.5274721030710312e-01 2.8277540402938711e-01
10 2.0514168793021708e+00 -1.4604063740395892e+00 -9.8400190568066226e-01
11 1.7881435516754824e+00 -1.9921863273005540e+00 -1.8898246996050880e+00
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17 2.2156981357736640e+00 -2.0897985186874832e+00 1.1955506246002150e+00
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25 1.3045351331996820e+00 3.2665125706102396e+00 2.5111855257988016e+00
26 2.5809237402745016e+00 4.0117602605510552e+00 3.2212060529110351e+00
27 -1.9611343130738399e+00 -4.3563411931703371e+00 2.1098293115633115e+00
28 -2.7473562684531423e+00 -4.0200819932397094e+00 1.5830052163438753e+00
29 -1.3126000191413181e+00 -3.5962518039538049e+00 2.2746342468776262e+00
run_vel: ! |2
1 8.5109316362519602e-03 1.6516406178041225e-02 4.0257714026516490e-03
2 5.7905065636750398e-03 5.1791699425406436e-03 -2.2017480092926239e-03
3 -7.8894719894931995e-03 -1.2926551567076078e-02 -4.8628730461282299e-03
4 -3.4295470362380558e-03 -6.5722892097571746e-03 -1.8829188761635013e-03
5 -1.0681603783771049e-02 -9.8906780943397981e-03 -3.6055286238584373e-03
6 -3.9336305872108561e-02 4.6817061595703827e-02 3.6384037056681029e-02
7 1.2506966720148773e-03 -1.0128524534170577e-02 -5.2332706579662443e-02
8 8.2468284595410245e-03 -3.3507253921233483e-03 3.3792643567964936e-02
9 1.9047748330960573e-03 3.7365546038062030e-03 1.4282953976985591e-02
10 2.9541804094488457e-02 -2.9249578764884845e-02 -1.5782532313799533e-02
11 -4.4432389113943276e-03 -3.7481385250923384e-03 -3.1108652606538687e-03
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15 -1.5144371403513141e-03 -5.8554729975123223e-03 5.5293936706684987e-03
16 1.9021857268539524e-02 -1.3262466239526659e-02 -4.6403106382465122e-02
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18 -8.0065804266645272e-04 -8.6270492707191733e-04 -1.4483038883094412e-03
19 1.2452390676359983e-03 -2.5061097417265706e-03 7.2998631503948365e-03
20 3.5930060125155812e-03 3.6938860172789413e-03 3.2322732818512918e-03
21 -1.4689221613126495e-03 -2.7352114343278191e-04 7.0581636636453274e-04
22 -7.0694199291104270e-03 -4.2577148850801560e-03 2.8079118466590249e-04
23 6.0446963030489327e-03 -1.4000131557522955e-03 2.5819754912914830e-03
24 3.1926378195318940e-04 -9.9445656410519171e-04 1.5000005630965910e-04
25 1.3789764900432326e-04 -4.4335894352437377e-03 -8.1808125296921569e-04
26 2.0485904111190159e-03 2.7813358701245998e-03 4.3245727192292643e-03
27 4.5604112517415882e-04 -1.0305523728567508e-03 2.1188060606882085e-04
28 -6.2544520903728557e-03 1.4127711133453905e-03 -1.8429821874182827e-03
29 6.4110630400058470e-04 3.1273432599821832e-03 3.7253671183308450e-03
...

71
unittest/force-styles/tests/fix-timestep-nph_sphere.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:59 2022
epsilon: 2e-13
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:15:54 2024
epsilon: 1e-12
skip_tests:
prerequisites: ! |
atom full
@ -16,9 +17,9 @@ post_commands: ! |
fix test solute nph/sphere aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy
input_file: in.dipole
natoms: 29
global_scalar: 2.6530736625996387
global_scalar: 2.6530736625996396
global_vector: ! |-
24 -0.0002936071734534549 -0.0002936071734534549 -0.009802195812217975 -0.0002295892446149488 -0.0002295892446149488 -0.009426150676164043 0.00038215586827905577 -0.0001999367873398407 -0.00019998672264189484 0.0013055190397921652 -0.00019964191319805292 -0.00019997330643321473 -0.00016957632738679295 -0.00016957632738679295 -0.00016957632738679295 0.001571221380284989 0.001571221380284989 2.6485187819688587 7.59422701888457e-05 -3.973157233782066e-05 -3.974149551450151e-05 0.0016934776411678706 3.960194290753771e-05 3.973352558103608e-05
24 -0.0002936071734534543 -0.0002936071734534543 -0.009802195812217977 -0.00022958924461494824 -0.00022958924461494824 -0.009426150676164044 0.00038215586827905636 -0.0001999367873398407 -0.00019998672264189484 0.0013055190397921663 -0.00019964191319805292 -0.00019997330643321473 -0.00016957632738679295 -0.00016957632738679295 -0.00016957632738679295 0.0015712213802849813 0.0015712213802849813 2.6485187819688596 7.594227018884582e-05 -3.973157233782066e-05 -3.974149551450151e-05 0.0016934776411678734 3.960194290753771e-05 3.973352558103608e-05
run_pos: ! |2
1 -2.7827104751341025e-01 2.4732379209353574e+00 -1.7098367287678773e-01
2 3.0951603206194456e-01 2.9505189917751125e+00 -8.3691694167351027e-01
@ -50,22 +51,22 @@ run_pos: ! |2
28 -2.7398474814917915e+00 -4.0195447873597807e+00 1.5674291899980410e+00
29 -1.3104384550303312e+00 -3.5982420074671468e+00 2.2459227533114134e+00
run_vel: ! |2
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1 8.0241784898899828e-04 7.1649810278735066e-04 -4.3254783495965700e-04
2 4.9920840652361133e-03 -4.7901355269900983e-03 8.0415105059913530e-03
3 -1.0246626622144126e-03 1.9728648029617439e-03 -4.1786270885854935e-04
4 -2.5514266874426894e-03 -3.8470310506857024e-04 -7.6419956671648758e-03
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6 -9.6097534134826292e-05 1.3350328233459241e-03 5.6128607413785875e-04
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@ -79,4 +80,34 @@ run_vel: ! |2
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
run_torque: ! |2
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29 2.4433070051020643e+01 4.2903727282924805e+01 -2.2734945786369632e+01
...

59
unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml
View File

@ -1,6 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:59 2022
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:03:14 2024
epsilon: 4e-13
skip_tests:
prerequisites: ! |
@ -16,9 +17,9 @@ post_commands: ! |
fix test solute npt/sphere temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no
input_file: in.dipole
natoms: 29
global_scalar: 12.096663886115623
global_scalar: 12.09666388611562
global_vector: ! |-
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run_pos: ! |2
1 -2.7397105633323537e-01 2.4781785743666527e+00 -1.7980596873158383e-01
2 3.1208634768681343e-01 2.9563521874575622e+00 -8.4152963592209495e-01
@ -50,22 +51,22 @@ run_pos: ! |2
28 -2.7298172127749782e+00 -4.0269250728459882e+00 1.5452330932758489e+00
29 -1.3036629303295193e+00 -3.6048159970063285e+00 2.2185254278264974e+00
run_vel: ! |2
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2 4.4186462683745379e-03 -4.6840896920226343e-03 6.9463033422740798e-03
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3 -8.2788283512656355e-04 1.6664323303816279e-03 -3.6067014934863551e-04
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6 -6.3804753331014364e-05 1.1107780038266837e-03 4.6244242981496387e-04
7 -3.0142488152500515e-05 -5.6684692709220636e-04 -5.9335396255129249e-04
8 2.1070083677950848e-04 -5.2394803973737354e-04 6.1467530744658834e-04
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19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
@ -79,4 +80,34 @@ run_vel: ! |2
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
run_torque: ! |2
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29 2.4092346285942053e+01 4.3370903825013755e+01 -2.2770854107671028e+01
...

65
unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:59 2022
epsilon: 2e-13
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:03:30 2024
epsilon: 1e-12
skip_tests:
prerequisites: ! |
atom full
@ -16,9 +17,9 @@ post_commands: ! |
fix test solute npt/sphere temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute
input_file: in.dipole
natoms: 29
global_scalar: 9.042301471806708
global_scalar: 9.04230147180671
global_vector: ! |-
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run_pos: ! |2
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2 3.1651774679036304e-01 2.9312403511996870e+00 -8.4441875599840355e-01
@ -50,21 +51,21 @@ run_pos: ! |2
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
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@ -79,4 +80,34 @@ run_vel: ! |2
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run_torque: ! |2
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...

125
unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml
View File

@ -1,6 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:59 2022
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:05:01 2024
epsilon: 1e-12
skip_tests:
prerequisites: ! |
@ -17,57 +18,57 @@ post_commands: ! |
fix test solute npt/sphere temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2
input_file: in.dipole
natoms: 29
global_scalar: 12.427074202242965
global_scalar: 12.427074202242943
global_vector: ! |-
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@ -80,4 +81,34 @@ run_vel: ! |2
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...

55
unittest/force-styles/tests/fix-timestep-nve_sphere.yaml
View File

@ -1,6 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:59 2022
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:05:44 2024
epsilon: 5e-14
skip_tests:
prerequisites: ! |
@ -47,21 +48,21 @@ run_pos: ! |2
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run_vel: ! |2
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@ -76,4 +77,34 @@ run_vel: ! |2
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run_torque: ! |2
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...

61
unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml
View File

@ -1,6 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:59 2022
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:06:12 2024
epsilon: 5e-14
skip_tests:
prerequisites: ! |
@ -47,22 +48,22 @@ run_pos: ! |2
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29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
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@ -76,4 +77,34 @@ run_vel: ! |2
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run_torque: ! |2
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...

65
unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:59 2022
epsilon: 5e-14
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:06:24 2024
epsilon: 1e-09
skip_tests:
prerequisites: ! |
atom full
@ -47,22 +48,22 @@ run_pos: ! |2
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29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
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@ -76,4 +77,34 @@ run_vel: ! |2
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
run_torque: ! |2
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...

63
unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml
View File

@ -1,6 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:59 2022
lammps_version: 27 Jun 2024
tags: generated
date_generated: Sun Aug 4 23:11:49 2024
epsilon: 5e-14
skip_tests:
prerequisites: ! |
@ -16,9 +17,9 @@ post_commands: ! |
fix test solute nvt/sphere temp 50.0 ${t_target} 1.0 mtk no tchain 1
input_file: in.dipole
natoms: 29
global_scalar: 9.924697652139484
global_scalar: 9.924697652139486
global_vector: ! |-
4 0.437308072017019 0.3665139279582143 8.603313153695396 1.3213844984440877
4 0.43730807201701904 0.36651392795821436 8.603313153695398 1.3213844984440881
run_pos: ! |2
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2 3.0850115944710327e-01 2.9513142622511719e+00 -8.4681556480583575e-01
@ -50,22 +51,22 @@ run_pos: ! |2
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29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
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2 3.4303751874469003e-03 -4.2180945960502980e-03 5.7574961491201398e-03
3 -6.3573466121110811e-04 1.3140213521350942e-03 -2.7079367477976328e-04
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7 -2.0124049923183825e-05 -4.3697732547062816e-04 -4.3839548145203471e-04
8 1.5805774595943574e-04 -4.0027425549530720e-04 5.0330078142215716e-04
9 2.8822403754462040e-03 -6.8160818050074920e-03 -1.4036982183720428e-02
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19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
@ -79,4 +80,34 @@ run_vel: ! |2
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
run_torque: ! |2
1 -6.1647479505817486e+00 1.9357854481281628e+01 3.7382095469801669e+01
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29 2.4603599138901966e+01 4.2571715320386566e+01 -2.2684445980646203e+01
...

133
unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
View File

@ -1,82 +1,83 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:01 2022
lammps_version: 27 Jun 2024
tags: generated
date_generated: Fri Aug 2 23:56:34 2024
epsilon: 2e-14
skip_tests:
prerequisites: ! |
atom full
fix wall/lj93
pre_commands: ! |
boundary p f p
boundary f f f
post_commands: ! |
fix move all nve
fix test solute wall/lj93 ylo EDGE 100.0 2.0 5.0 yhi EDGE 100.0 2.0 5.0
fix test solute wall/lj93 xlo EDGE 10 1 9 xhi EDGE 20 2 8 ylo EDGE 30 3 7 yhi EDGE 40 4 6 zlo EDGE 50 9 1 zhi EDGE 60 8 2
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 -5.0602303343219951e+01 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: -4.108987997282236
run_stress: ! |-
-2.0397146716028331e+01 -2.2856621254611628e+02 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: -40.30685365068726
global_vector: ! |-
2 0 -11.164431050504302
6 0.29980999393772645 -3.0501185308112175 10.543906177602482 -35.13125907303744 0 0
run_pos: ! |2
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29 -1.3126000191358462e+00 -3.5962518039486921e+00 2.2746342468738376e+00
run_vel: ! |2
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29 6.4110631563933543e-04 3.1273432711488012e-03 3.7253671106878979e-03
...

78
unittest/force-styles/tests/fix-timestep-wall_reflect.yaml Normal file
View File

@ -0,0 +1,78 @@
---
lammps_version: 17 Apr 2024
tags: generated
date_generated: Fri Jun 7 18:23:44 2024
epsilon: 4e-14
skip_tests:
prerequisites: ! |
atom full
fix nve
fix wall/reflect
pre_commands: ! |
boundary f f f
post_commands: ! |
fix move all nve
fix test solute wall/reflect xlo EDGE xhi EDGE ylo EDGE yhi EDGE zlo EDGE zhi EDGE units box
input_file: in.fourmol
natoms: 29
run_pos: ! |2
1 -2.7045559775384026e-01 2.4912159905679729e+00 -1.6695851791541885e-01
2 3.1004029573899528e-01 2.9612354631094391e+00 -8.5466363037021464e-01
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5 -9.0719763672789266e-01 9.2652103885675297e-01 3.9954210488374786e-01
6 2.4831720524855988e-01 2.8313021497871271e-01 -1.2314233331711453e+00
7 3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
8 1.1743552229100009e+00 -4.8863228565853944e-01 -6.3783432910825522e-01
9 1.3800524229500313e+00 -2.5274721030406683e-01 2.8353985887095157e-01
10 2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
11 1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
12 3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386231e+00
13 4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
14 2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00
15 2.9695287185712913e+00 5.5422613165234036e-01 -1.2342022021790127e+00
16 2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616152e-02
17 2.2153577785283796e+00 -2.0897985186907717e+00 1.1963150794479436e+00
18 2.1369701704094664e+00 3.0158507413593139e+00 -3.5179348337135590e+00
19 1.5355837135395243e+00 2.6255292354730009e+00 -4.2353987771401354e+00
20 2.7727573003748263e+00 3.6923910441179069e+00 -3.9330842453167185e+00
21 4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
22 4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
23 5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
24 2.0689243582454213e+00 3.1513346907303501e+00 3.1550389751128463e+00
25 1.3045351331414130e+00 3.2665125705869009e+00 2.5111855257365274e+00
26 2.5809237402714267e+00 4.0117602605512728e+00 3.2212060528800821e+00
27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00
28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00
29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00
run_vel: ! |2
1 8.1705744183262832e-03 1.6516406176274298e-02 4.7902264318913203e-03
2 5.4501493445687828e-03 5.1791699408496447e-03 -1.4372931530376549e-03
3 -8.2298292722385574e-03 -1.2926551614621364e-02 -4.0984181178163699e-03
4 -3.7699042590093523e-03 -6.5722892098813894e-03 -1.1184640360133299e-03
5 -1.1021961004346582e-02 -9.8906780939336091e-03 -2.8410737829284408e-03
6 -3.9676663166400027e-02 4.6817061464710263e-02 3.7148491979476131e-02
7 9.1033953013898742e-04 -1.0128524411938794e-02 -5.1568251805019748e-02
8 7.9064712058855742e-03 -3.3507254552631576e-03 3.4557098492564650e-02
9 1.5644176117320932e-03 3.7365546102722212e-03 1.5047408822037651e-02
10 2.9201446820573192e-02 -2.9249578745486147e-02 -1.5018077424322544e-02
11 -4.7835961513517542e-03 -3.7481385134185202e-03 -2.3464104142290089e-03
12 2.2696451841920694e-03 -3.4774154398129690e-04 -3.0640770327796979e-03
13 2.7531740451953164e-03 5.8171061612840493e-03 -7.9467454022160377e-04
14 3.5246182371994183e-03 -5.7939995585585503e-03 -3.9478431172751344e-03
15 -1.8547943640122972e-03 -5.8554729942777778e-03 6.2938485140538692e-03
16 1.8681499973445252e-02 -1.3262466204585332e-02 -4.5638651457003250e-02
17 -1.2896269981100378e-02 9.7527665265956451e-03 3.7296535360836762e-02
18 -8.0065795274987550e-04 -8.6270473974390605e-04 -1.4483040536385806e-03
19 1.2452390067376805e-03 -2.5061097800836356e-03 7.2998639311871892e-03
20 3.5930058460518109e-03 3.6938852051849871e-03 3.2322738480194770e-03
21 -1.4689219756961604e-03 -2.7352107824530231e-04 7.0581625180892046e-04
22 -7.0694199165145140e-03 -4.2577148692717554e-03 2.8079117911323815e-04
23 6.0446963236685256e-03 -1.4000131545098772e-03 2.5819754799379755e-03
24 3.1926368451268056e-04 -9.9445664487428712e-04 1.4999960207062358e-04
25 1.3789752933078488e-04 -4.4335894831520773e-03 -8.1808138106080109e-04
26 2.0485904023410002e-03 2.7813358660936120e-03 4.3245726853349290e-03
27 4.5604120293369819e-04 -1.0305523026921102e-03 2.1188058381358391e-04
28 -6.2544520861855151e-03 1.4127711176146864e-03 -1.8429821884794260e-03
29 6.4110631534402261e-04 3.1273432719593807e-03 3.7253671105656745e-03
...

4
unittest/utils/test_fmtlib.cpp
View File

@ -126,11 +126,11 @@ TEST(FmtLib, insert_neg_double)
TEST(FmtLib, int_for_double)
{
const double val = -1.5;
ASSERT_THROW(fmt::format("word {:d}", val), std::exception);
ASSERT_THROW(auto text = fmt::format("word {:d}", val), std::exception);
}
TEST(FmtLib, double_for_int)
{
const int val = 15;
ASSERT_THROW(fmt::format("word {:g}", val), std::exception);
ASSERT_THROW(auto text = fmt::format("word {:g}", val), std::exception);
}