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enforce using a single thread with Kokkos and SNAP or PACE

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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
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34
unittest/force-styles/test_pair_style.cpp
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@ -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>
@ -395,7 +395,8 @@ TEST(PairStyle, plain)
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);
@ -552,7 +553,7 @@ TEST(PairStyle, omp)
run_lammps(lmp); run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 5* epsilon); 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); EXPECT_STRESS("run_stress (newton on)", pair->virial, test_config.run_stress, 10 * epsilon);
stats.reset(); stats.reset();
@ -574,7 +575,8 @@ TEST(PairStyle, omp)
pair = lmp->force->pair; pair = lmp->force->pair;
EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_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);
@ -586,7 +588,8 @@ TEST(PairStyle, 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");
@ -625,8 +628,18 @@ TEST(PairStyle, kokkos_omp)
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"}; "-k", "on", "t", "4", "-sf", "kk"};
// cannot run dpd styles with more than 1 thread due to using multiple pRNGs // 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")) args[9] = "1"; 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; char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *); int argc = sizeof(args) / sizeof(char *);
@ -688,7 +701,6 @@ TEST(PairStyle, kokkos_omp)
// 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) {
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config); cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false); lmp = init_lammps(argc, argv, test_config, false);
@ -697,7 +709,8 @@ TEST(PairStyle, kokkos_omp)
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, 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 +722,8 @@ 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");