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add support for testing virial contributions from fixes (as an option)

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This commit is contained in:
Axel Kohlmeyer
2020-08-09 16:39:31 -04:00
parent f1da1ed180
commit 4b7356f5af
10 changed files with 194 additions and 14 deletions
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154
unittest/force-styles/test_fix_timestep.cpp
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@ -239,6 +239,15 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
} 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]);
writer.emit_block("run_stress", block);
}
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
@ -338,8 +347,19 @@ TEST(FixTimestep, plain)
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
stats.reset();
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress normal run, verlet: " << stats << std::endl;
}
stats.reset();
// global scalar
if (fix->scalar_flag) {
double value = fix->compute_scalar();
@ -402,6 +422,18 @@ TEST(FixTimestep, plain)
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress restart, verlet: " << stats << std::endl;
}
stats.reset();
// global scalar
@ -453,6 +485,18 @@ TEST(FixTimestep, plain)
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress rmass, verlet: " << stats << std::endl;
}
stats.reset();
// global scalar
@ -510,6 +554,18 @@ TEST(FixTimestep, plain)
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress normal run, respa: " << stats << std::endl;
}
stats.reset();
// global scalar
@ -561,6 +617,18 @@ TEST(FixTimestep, plain)
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress restart, respa: " << stats << std::endl;
}
stats.reset();
// global scalar
@ -612,6 +680,18 @@ TEST(FixTimestep, plain)
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress rmass, respa: " << stats << std::endl;
}
stats.reset();
// global scalar
@ -701,6 +781,18 @@ TEST(FixTimestep, omp)
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress normal run, verlet: " << stats << std::endl;
}
stats.reset();
// global scalar
@ -765,6 +857,18 @@ TEST(FixTimestep, omp)
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress restart, verlet: " << stats << std::endl;
}
stats.reset();
// global scalar
@ -816,6 +920,18 @@ TEST(FixTimestep, omp)
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress rmass, verlet: " << stats << std::endl;
}
stats.reset();
// global scalar
@ -873,6 +989,18 @@ TEST(FixTimestep, omp)
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress normal run, respa: " << stats << std::endl;
}
stats.reset();
// global scalar
@ -924,6 +1052,18 @@ TEST(FixTimestep, omp)
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress restart, respa: " << stats << std::endl;
}
stats.reset();
// global scalar
@ -975,6 +1115,18 @@ TEST(FixTimestep, omp)
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
if (print_stats) std::cerr << "run_stress rmass, respa: " << stats << std::endl;
}
stats.reset();
// global scalar