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

enforce using a single thread with Kokkos and SNAP or PACE

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-05-17 23:42:24 -04:00
parent 15a727a7ff
commit d94bcd043b
1 changed files with 153 additions and 139 deletions
Download Patch File Download Diff File Expand all files Collapse all files

292
unittest/force-styles/test_pair_style.cpp
View File

@ -32,9 +32,9 @@
#include "lammps.h" #include "lammps.h"
#include "modify.h" #include "modify.h"
#include "pair.h" #include "pair.h"
#include "platform.h"
#include "universe.h" #include "universe.h"
#include "utils.h" #include "utils.h"
#include "platform.h"
#include <cctype> #include <cctype>
#include <cstdio> #include <cstdio>
@ -356,7 +356,7 @@ TEST(PairStyle, plain)
if (lmp->force->kspace && lmp->force->kspace->compute_flag) if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif #endif
auto pair = lmp->force->pair; auto pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", pair->virial, test_config.init_stress, epsilon); EXPECT_STRESS("init_stress (newton on)", pair->virial, test_config.init_stress, epsilon);
@ -392,10 +392,11 @@ TEST(PairStyle, plain)
// skip over these tests if newton pair is forced to be on // skip over these tests if newton pair is forced to be on
if (lmp->force->newton_pair == 0) { if (lmp->force->newton_pair == 0) {
pair = lmp->force->pair; pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress, 3 * epsilon); EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress,
3 * epsilon);
stats.reset(); stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon); EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
@ -424,7 +425,7 @@ TEST(PairStyle, plain)
restart_lammps(lmp, test_config); restart_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair; pair = lmp->force->pair;
EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon); EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("restart_stress", pair->virial, test_config.init_stress, epsilon); EXPECT_STRESS("restart_stress", pair->virial, test_config.init_stress, epsilon);
@ -440,7 +441,7 @@ TEST(PairStyle, plain)
restart_lammps(lmp, test_config, true); restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair; pair = lmp->force->pair;
EXPECT_FORCES("nofdotr_forces", lmp->atom, test_config.init_forces, epsilon); EXPECT_FORCES("nofdotr_forces", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("nofdotr_stress", pair->virial, test_config.init_stress, epsilon); EXPECT_STRESS("nofdotr_stress", pair->virial, test_config.init_stress, epsilon);
@ -455,7 +456,7 @@ TEST(PairStyle, plain)
data_lammps(lmp, test_config); data_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair; pair = lmp->force->pair;
EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon); EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("data_stress", pair->virial, test_config.init_stress, epsilon); EXPECT_STRESS("data_stress", pair->virial, test_config.init_stress, epsilon);
@ -537,130 +538,7 @@ TEST(PairStyle, omp)
if (lmp->force->kspace && lmp->force->kspace->compute_flag) if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif #endif
auto pair = lmp->force->pair; auto pair = lmp->force->pair;
ErrorStats stats;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", pair->virial, test_config.init_stress, 10 * epsilon);
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);
if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 5* epsilon);
EXPECT_STRESS("run_stress (newton on)", pair->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
// skip over these tests if newton pair is forced to be on
if (lmp->force->newton_pair == 0) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair;
EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress, 10 * epsilon);
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);
if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress (newton off)", pair->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair;
EXPECT_FORCES("nofdotr_forces", lmp->atom, test_config.init_forces, 5 * epsilon);
EXPECT_STRESS("nofdotr_stress", pair->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, 5 * epsilon);
if (print_stats) std::cerr << "nofdotr_energy stats:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
};
TEST(PairStyle, 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();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
// cannot run dpd styles with more than 1 thread due to using multiple pRNGs
if (utils::strmatch(test_config.pair_style, "^dpd")) args[9] = "1";
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
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 = 5.0 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
auto pair = lmp->force->pair;
ErrorStats stats; ErrorStats stats;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
@ -694,10 +572,11 @@ TEST(PairStyle, kokkos_omp)
lmp = init_lammps(argc, argv, test_config, false); lmp = init_lammps(argc, argv, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair; pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress, 10 * epsilon); EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress,
10 * epsilon);
stats.reset(); stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon); EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
@ -709,7 +588,8 @@ TEST(PairStyle, kokkos_omp)
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 5 * epsilon); EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress (newton off)", pair->virial, test_config.run_stress, 10 * epsilon); EXPECT_STRESS("run_stress (newton off)", pair->virial, test_config.run_stress,
10 * epsilon);
stats.reset(); stats.reset();
id = lmp->modify->find_compute("sum"); id = lmp->modify->find_compute("sum");
@ -724,7 +604,141 @@ TEST(PairStyle, kokkos_omp)
restart_lammps(lmp, test_config, true); restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair; pair = lmp->force->pair;
EXPECT_FORCES("nofdotr_forces", lmp->atom, test_config.init_forces, 5 * epsilon);
EXPECT_STRESS("nofdotr_stress", pair->virial, test_config.init_stress, 10 * epsilon);
stats.reset();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, 5 * epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, 5 * epsilon);
if (print_stats) std::cerr << "nofdotr_energy stats:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
};
TEST(PairStyle, 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();
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
// cannot run dpd styles in plain or hybrid with more than 1 thread due to using multiple pRNGs
if (utils::strmatch(test_config.pair_style, "^dpd") ||
utils::strmatch(test_config.pair_style, " dpd"))
args[9] = "1";
// cannot run snap styles in plain or hybrid with more than 1 thread due to implementation
if (utils::strmatch(test_config.pair_style, "^snap") ||
utils::strmatch(test_config.pair_style, " snap"))
args[9] = "1";
// cannot run pace styles in plain or hybrid with more than 1 thread due to implementation
if (utils::strmatch(test_config.pair_style, "^pace") ||
utils::strmatch(test_config.pair_style, " pace"))
args[9] = "1";
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
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 = 5.0 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs
#if defined(FFT_SINGLE)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
auto pair = lmp->force->pair;
ErrorStats stats;
EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton on)", pair->virial, test_config.init_stress, 10 * epsilon);
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);
if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress (newton on)", pair->virial, test_config.run_stress, 10 * epsilon);
stats.reset();
int id = lmp->modify->find_compute("sum");
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
// skip over these tests if newton pair is forced to be on
if (lmp->force->newton_pair == 0) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress,
10 * epsilon);
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);
if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 5 * epsilon);
EXPECT_STRESS("run_stress (newton off)", pair->virial, test_config.run_stress,
10 * epsilon);
stats.reset();
id = lmp->modify->find_compute("sum");
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;
}
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair;
EXPECT_FORCES("nofdotr_forces", lmp->atom, test_config.init_forces, 5 * epsilon); EXPECT_FORCES("nofdotr_forces", lmp->atom, test_config.init_forces, 5 * epsilon);
EXPECT_STRESS("nofdotr_stress", pair->virial, test_config.init_stress, 10 * epsilon); EXPECT_STRESS("nofdotr_stress", pair->virial, test_config.init_stress, 10 * epsilon);
@ -804,7 +818,7 @@ TEST(PairStyle, gpu)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8; if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif #endif
ErrorStats stats; ErrorStats stats;
auto pair = lmp->force->pair; auto pair = lmp->force->pair;
EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress, 10 * epsilon); EXPECT_STRESS("init_stress (newton off)", pair->virial, test_config.init_stress, 10 * epsilon);
@ -888,7 +902,7 @@ TEST(PairStyle, intel)
ASSERT_EQ(lmp->atom->natoms, nlocal); ASSERT_EQ(lmp->atom->natoms, nlocal);
ErrorStats stats; ErrorStats stats;
auto pair = lmp->force->pair; auto pair = lmp->force->pair;
EXPECT_FORCES("init_forces", lmp->atom, test_config.init_forces, epsilon); EXPECT_FORCES("init_forces", lmp->atom, test_config.init_forces, epsilon);
EXPECT_STRESS("init_stress", pair->virial, test_config.init_stress, 10 * epsilon); EXPECT_STRESS("init_stress", pair->virial, test_config.init_stress, 10 * epsilon);
@ -991,7 +1005,7 @@ TEST(PairStyle, opt)
restart_lammps(lmp, test_config, true); restart_lammps(lmp, test_config, true);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair; pair = lmp->force->pair;
EXPECT_FORCES("nofdotr_forces", lmp->atom, test_config.init_forces, 5 * epsilon); EXPECT_FORCES("nofdotr_forces", lmp->atom, test_config.init_forces, 5 * epsilon);
EXPECT_STRESS("nofdotr_stress", pair->virial, test_config.init_stress, 10 * epsilon); EXPECT_STRESS("nofdotr_stress", pair->virial, test_config.init_stress, 10 * epsilon);