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add fix numdiff test to check consistency between energy and force for bonded interactions

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This commit is contained in:
Axel Kohlmeyer
2024-01-12 18:59:43 -05:00
parent 2b04d23504
commit e51a44862c
4 changed files with 218 additions and 0 deletions
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54
unittest/force-styles/test_angle_style.cpp
View File

@ -27,6 +27,7 @@
#include "atom.h" #include "atom.h"
#include "compute.h" #include "compute.h"
#include "exceptions.h" #include "exceptions.h"
#include "fix.h"
#include "fmt/format.h" #include "fmt/format.h"
#include "force.h" #include "force.h"
#include "info.h" #include "info.h"
@ -528,6 +529,59 @@ TEST(AngleStyle, omp)
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
}; };
TEST(AngleStyle, numdiff)
{
if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles 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);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("fix diff all numdiff 2 6.05504e-6");
lmp->input->one("run 2 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
Fix *ifix = lmp->modify->get_fix_by_id("diff");
if (ifix) {
double epsilon = test_config.epsilon * 1.0e7;
ErrorStats stats;
double **f1 = lmp->atom->f;
double **f2 = ifix->array_atom;
SCOPED_TRACE("EXPECT FORCES: numdiff");
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f1[i][0], f2[i][0], epsilon);
EXPECT_FP_LE_WITH_EPS(f1[i][1], f2[i][1], epsilon);
EXPECT_FP_LE_WITH_EPS(f1[i][2], f2[i][2], epsilon);
}
if (print_stats)
std::cerr << "numdiff stats: " << stats << " epsilon: " << epsilon << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
}
TEST(AngleStyle, single) TEST(AngleStyle, single)
{ {
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();

55
unittest/force-styles/test_bond_style.cpp
View File

@ -27,6 +27,7 @@
#include "bond.h" #include "bond.h"
#include "compute.h" #include "compute.h"
#include "exceptions.h" #include "exceptions.h"
#include "fix.h"
#include "fmt/format.h" #include "fmt/format.h"
#include "force.h" #include "force.h"
#include "info.h" #include "info.h"
@ -530,6 +531,60 @@ TEST(BondStyle, omp)
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
}; };
TEST(BondStyle, numdiff)
{
if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
LAMMPS::argv args = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles 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);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("fix diff all numdiff 2 6.05504e-6");
lmp->input->one("run 2 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
Fix *ifix = lmp->modify->get_fix_by_id("diff");
if (ifix) {
double epsilon = test_config.epsilon * 1.0e7;
ErrorStats stats;
double **f1 = lmp->atom->f;
double **f2 = ifix->array_atom;
SCOPED_TRACE("EXPECT FORCES: numdiff");
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f1[i][0], f2[i][0], epsilon);
EXPECT_FP_LE_WITH_EPS(f1[i][1], f2[i][1], epsilon);
EXPECT_FP_LE_WITH_EPS(f1[i][2], f2[i][2], epsilon);
}
if (print_stats)
std::cerr << "numdiff stats: " << stats << " epsilon: " << epsilon << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
}
TEST(BondStyle, single) TEST(BondStyle, single)
{ {
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();

55
unittest/force-styles/test_dihedral_style.cpp
View File

@ -27,6 +27,7 @@
#include "compute.h" #include "compute.h"
#include "dihedral.h" #include "dihedral.h"
#include "exceptions.h" #include "exceptions.h"
#include "fix.h"
#include "fmt/format.h" #include "fmt/format.h"
#include "force.h" #include "force.h"
#include "info.h" #include "info.h"
@ -531,3 +532,57 @@ TEST(DihedralStyle, omp)
cleanup_lammps(lmp, test_config); cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
}; };
TEST(DihedralStyle, numdiff)
{
if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
LAMMPS::argv args = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles 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);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("fix diff all numdiff 2 6.05504e-6");
lmp->input->one("run 2 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
Fix *ifix = lmp->modify->get_fix_by_id("diff");
if (ifix) {
double epsilon = test_config.epsilon * 1.0e7;
ErrorStats stats;
double **f1 = lmp->atom->f;
double **f2 = ifix->array_atom;
SCOPED_TRACE("EXPECT FORCES: numdiff");
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f1[i][0], f2[i][0], epsilon);
EXPECT_FP_LE_WITH_EPS(f1[i][1], f2[i][1], epsilon);
EXPECT_FP_LE_WITH_EPS(f1[i][2], f2[i][2], epsilon);
}
if (print_stats)
std::cerr << "numdiff stats: " << stats << " epsilon: " << epsilon << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
}

54
unittest/force-styles/test_improper_style.cpp
View File

@ -26,6 +26,7 @@
#include "atom.h" #include "atom.h"
#include "compute.h" #include "compute.h"
#include "exceptions.h" #include "exceptions.h"
#include "fix.h"
#include "fmt/format.h" #include "fmt/format.h"
#include "force.h" #include "force.h"
#include "improper.h" #include "improper.h"
@ -524,3 +525,56 @@ TEST(ImproperStyle, omp)
cleanup_lammps(lmp, test_config); cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
}; };
TEST(ImproperStyle, numdiff)
{
if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP();
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles 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);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("fix diff all numdiff 2 6.05504e-6");
lmp->input->one("run 2 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
Fix *ifix = lmp->modify->get_fix_by_id("diff");
if (ifix) {
double epsilon = test_config.epsilon * 1.0e7;
ErrorStats stats;
double **f1 = lmp->atom->f;
double **f2 = ifix->array_atom;
SCOPED_TRACE("EXPECT FORCES: numdiff");
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f1[i][0], f2[i][0], epsilon);
EXPECT_FP_LE_WITH_EPS(f1[i][1], f2[i][1], epsilon);
EXPECT_FP_LE_WITH_EPS(f1[i][2], f2[i][2], epsilon);
}
if (print_stats)
std::cerr << "numdiff stats: " << stats << " epsilon: " << epsilon << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
}