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Add test utility method EXPECT_FORCES()

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This commit is contained in:
Richard Berger
2021-11-22 16:27:18 -05:00
parent 62b236a7cd
commit 68360b9335
3 changed files with 57 additions and 287 deletions
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12
unittest/force-styles/test_main.cpp
View File

@ -32,6 +32,7 @@
using LAMMPS_NS::LAMMPS;
using LAMMPS_NS::utils::split_words;
using LAMMPS_NS::utils::trim;
using LAMMPS_NS::tagint;
void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & expected_stress, double epsilon)
{
@ -45,6 +46,17 @@ void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & e
if (print_stats) std::cerr << name << " stats" << stats << std::endl;
}
void EXPECT_FORCES(const std::string & name, double ** f, tagint * tag, int nlocal, const std::vector<coord_t> & f_ref, double epsilon) {
ASSERT_EQ(nlocal + 1, f_ref.size());
ErrorStats stats;
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << name << " stats, newton on: " << stats << std::endl;
}
// common read_yaml_file function
bool read_yaml_file(const char *infile, TestConfig &config)
{

3
unittest/force-styles/test_main.h
View File

@ -15,7 +15,9 @@
#define TEST_MAIN_H
#include "test_config.h"
#include "lmptype.h"
#include <string>
#include <vector>
extern TestConfig test_config;
extern bool print_stats;
@ -35,5 +37,6 @@ void write_yaml_header(class YamlWriter *writer, TestConfig *cfg, const char *ve
} while (0);
void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & expected_stress, double epsilon);
void EXPECT_FORCES(const std::string & name, double ** f, LAMMPS_NS::tagint * tag, int nlocal, const std::vector<coord_t> & f_ref, double epsilon);
#endif

329
unittest/force-styles/test_pair_style.cpp
View File

@ -356,22 +356,12 @@ TEST(PairStyle, plain)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
ErrorStats stats;
stats.reset();
const std::vector<coord_t> &f_ref = test_config.init_forces;
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
auto pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton on)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", pair->virial, test_config.init_stress, epsilon);
ErrorStats stats;
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
@ -381,19 +371,7 @@ TEST(PairStyle, plain)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl;
EXPECT_FORCES("run_forces (newton on)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress (newton on)", pair->virial, test_config.run_stress, epsilon);
stats.reset();
@ -413,18 +391,9 @@ TEST(PairStyle, plain)
// skip over these tests if newton pair is forced to be on
if (lmp->force->newton_pair == 0) {
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton off)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress, 3 * epsilon);
stats.reset();
@ -436,16 +405,7 @@ TEST(PairStyle, plain)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl;
EXPECT_FORCES("run_forces (newton off)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress (newton off)", pair->virial, test_config.run_stress, epsilon);
stats.reset();
@ -463,18 +423,9 @@ TEST(PairStyle, plain)
restart_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;
pair = lmp->force->pair;
EXPECT_FORCES("restart_forces", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, epsilon);
EXPECT_STRESS("restart_stress", pair->virial, test_config.init_stress, epsilon);
stats.reset();
@ -488,18 +439,9 @@ TEST(PairStyle, plain)
restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "nofdotr_forces stats:" << stats << std::endl;
pair = lmp->force->pair;
EXPECT_FORCES("nofdotr_forces", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, epsilon);
EXPECT_STRESS("nofdotr_stress", pair->virial, test_config.init_stress, epsilon);
stats.reset();
@ -512,18 +454,8 @@ TEST(PairStyle, plain)
data_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;
pair = lmp->force->pair;
EXPECT_FORCES("data_forces", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, epsilon);
EXPECT_STRESS("data_stress", pair->virial, test_config.init_stress, epsilon);
stats.reset();
@ -545,16 +477,7 @@ TEST(PairStyle, plain)
pair = lmp->force->pair;
if (pair->ncoultablebits) epsilon *= 5.0e6;
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats, r-RESPA:" << stats << std::endl;
EXPECT_FORCES("run_forces (r-RESPA)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress (r-RESPA)", pair->virial, test_config.run_stress, epsilon);
stats.reset();
@ -613,20 +536,10 @@ TEST(PairStyle, omp)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
ErrorStats stats;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
auto pair = lmp->force->pair;
ErrorStats stats;
EXPECT_FORCES("init_forces (newton on)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", pair->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
@ -638,19 +551,7 @@ TEST(PairStyle, omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl;
EXPECT_FORCES("run_forces (newton on)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.run_forces, 5* epsilon);
EXPECT_STRESS("run_stress (newton on)", pair->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
@ -669,17 +570,9 @@ TEST(PairStyle, omp)
lmp = init_lammps(argc, argv, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
pair = lmp->force->pair;
EXPECT_FORCES("run_forces (newton off)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.run_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
@ -691,16 +584,7 @@ TEST(PairStyle, omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl;
EXPECT_FORCES("run_forces (newton off)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress (newton off)", pair->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
@ -716,18 +600,9 @@ TEST(PairStyle, omp)
restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "nofdotr_forces stats:" << stats << std::endl;
pair = lmp->force->pair;
EXPECT_FORCES("nofdotr_forces", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, 5 * epsilon);
EXPECT_STRESS("nofdotr_stress", pair->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
@ -784,20 +659,10 @@ TEST(PairStyle, kokkos_omp)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
ErrorStats stats;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
auto pair = lmp->force->pair;
ErrorStats stats;
EXPECT_FORCES("init_forces (newton on)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", pair->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
@ -809,19 +674,7 @@ TEST(PairStyle, kokkos_omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl;
EXPECT_FORCES("run_forces (newton on)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress (newton on)", pair->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
@ -840,17 +693,9 @@ TEST(PairStyle, kokkos_omp)
lmp = init_lammps(argc, argv, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton off)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
@ -862,16 +707,7 @@ TEST(PairStyle, kokkos_omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl;
EXPECT_FORCES("run_forces (newton off)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress (newton off)", pair->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
@ -887,18 +723,9 @@ TEST(PairStyle, kokkos_omp)
restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "nofdotr_forces stats:" << stats << std::endl;
pair = lmp->force->pair;
EXPECT_FORCES("nofdotr_forces", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, 5 * epsilon);
EXPECT_STRESS("nofdotr_stress", pair->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
@ -975,21 +802,10 @@ TEST(PairStyle, gpu)
Info::has_accelerator_feature("GPU", "precision", "double"))
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
const std::vector<coord_t> &f_ref = test_config.init_forces;
const std::vector<coord_t> &f_run = test_config.run_forces;
ErrorStats stats;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
auto pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton off)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
@ -1001,16 +817,7 @@ TEST(PairStyle, gpu)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl;
EXPECT_FORCES("run_forces (newton off)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress (newton off)", pair->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
@ -1079,20 +886,10 @@ TEST(PairStyle, intel)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
ErrorStats stats;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats:" << stats << std::endl;
auto pair = lmp->force->pair;
Pair *pair = lmp->force->pair;
EXPECT_FORCES("init_forces", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress", pair->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
@ -1104,19 +901,7 @@ TEST(PairStyle, intel)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats:" << stats << std::endl;
EXPECT_FORCES("run_forces", lmp->atom->f, lmp->atom->tag, nlocal, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress", pair->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
@ -1175,20 +960,10 @@ TEST(PairStyle, opt)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
ErrorStats stats;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
}
if (print_stats) std::cerr << "init_forces stats:" << stats << std::endl;
auto pair = lmp->force->pair;
Pair *pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton off)", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress", pair->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
@ -1200,18 +975,7 @@ TEST(PairStyle, opt)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "run_forces stats:" << stats << std::endl;
EXPECT_FORCES("run_forces", lmp->atom->f, lmp->atom->tag, nlocal, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress", pair->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
@ -1226,18 +990,9 @@ TEST(PairStyle, opt)
restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
ASSERT_EQ(nlocal + 1, f_ref.size());
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, 5 * epsilon);
}
if (print_stats) std::cerr << "nofdotr_forces stats:" << stats << std::endl;
pair = lmp->force->pair;
EXPECT_FORCES("nofdotr_forces", lmp->atom->f, lmp->atom->tag, nlocal, test_config.init_forces, 5 * epsilon);
EXPECT_STRESS("nofdotr_stress", pair->virial, test_config.init_stress, 10 * epsilon);
stats.reset();