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refactor catching exceptions during LAMMPS initialization

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this will avoid the nasty segfaults with "cannot have multiple stdout capturers"
instead it will catch and display any exception thrown during init.
This commit is contained in:
Axel Kohlmeyer
2025-01-29 23:09:48 -05:00
parent 29891e06c0
commit 06bdb7b637
6 changed files with 425 additions and 158 deletions
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71
unittest/force-styles/test_fix_timestep.cpp
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@ -62,7 +62,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_respa = false)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_respa)
{
LAMMPS *lmp;
@ -178,7 +178,12 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
LAMMPS::argv args = {"FixIntegrate", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp = init_lammps(args, config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, config, false);
} catch (std::exception &e) {
FAIL() << e.what();
}
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -272,7 +277,14 @@ TEST(FixTimestep, plain)
LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -430,14 +442,20 @@ TEST(FixTimestep, plain)
// fix nve/limit cannot work with r-RESPA
ifix = lmp->modify->get_fix_by_id("test");
if (ifix && !utils::strmatch(ifix->style, "^rigid") &&
!utils::strmatch(ifix->style, "^nve/limit") &&
!utils::strmatch(ifix->style, "^recenter")) {
!utils::strmatch(ifix->style, "^nve/limit") && !utils::strmatch(ifix->style, "^recenter")) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -572,15 +590,26 @@ TEST(FixTimestep, omp)
"-pk", "omp", "4", "-sf", "omp"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
std::cerr << "One or more prerequisite styles with /omp suffix are not available "
"in this LAMMPS configuration:\n";
for (auto &prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
if (prerequisite.first == "atom") {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
} else {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "/omp\n";
}
}
GTEST_SKIP();
}
@ -731,7 +760,13 @@ TEST(FixTimestep, omp)
if (!verbose) ::testing::internal::GetCapturedStdout();
::testing::internal::CaptureStdout();
lmp = init_lammps(args, test_config, true);
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -861,13 +896,21 @@ TEST(FixTimestep, kokkos_omp)
// if KOKKOS has GPU support enabled, it *must* be used. We cannot test OpenMP only.
if (Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) GTEST_SKIP();
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) {
GTEST_SKIP() << "Cannot test KOKKOS/OpenMP with GPU support enabled";
}
LAMMPS::argv args = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
FAIL() << e.what();
}
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -875,7 +918,7 @@ TEST(FixTimestep, kokkos_omp)
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";
std::cerr << prerequisite.first << "_style " << prerequisite.second << "/kk\n";
}
GTEST_SKIP();
}