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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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138
unittest/force-styles/test_pair_style.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 newton = true)
LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton)
{
LAMMPS *lmp;
@ -93,21 +93,7 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
// utility lambdas to improve readability
auto command = [&](const std::string &line) {
try {
lmp->input->one(line);
} catch (LAMMPSAbortException &ae) {
fprintf(stderr, "LAMMPS Error: %s\n", ae.what());
exit(2);
} catch (LAMMPSException &e) {
fprintf(stderr, "LAMMPS Error: %s\n", e.what());
exit(3);
} catch (fmt::format_error &fe) {
fprintf(stderr, "fmt::format_error: %s\n", fe.what());
exit(4);
} catch (std::exception &e) {
fprintf(stderr, "General exception: %s\n", e.what());
exit(5);
}
lmp->input->one(line);
};
auto parse_input_script = [&](const std::string &filename) {
@ -242,8 +228,12 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
LAMMPS *lmp = init_lammps(args, config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, config, true);
} catch (std::exception &e) {
FAIL() << e.what();
}
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
@ -340,8 +330,14 @@ TEST(PairStyle, plain)
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} 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;
@ -399,7 +395,12 @@ TEST(PairStyle, plain)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(args, test_config, false);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton pair is forced to be on
@ -480,9 +481,14 @@ TEST(PairStyle, plain)
if (pair->respa_enable) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(args, test_config, false);
lmp->input->one("run_style respa 2 1 inner 1 4.8 5.5 outer 2");
run_lammps(lmp);
try {
lmp = init_lammps(args, test_config, false);
lmp->input->one("run_style respa 2 1 inner 1 4.8 5.5 outer 2");
run_lammps(lmp);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
// need to relax error by a large amount with tabulation, since
@ -519,8 +525,14 @@ TEST(PairStyle, omp)
if (utils::strmatch(test_config.pair_style, "^dpd")) args[8] = "1";
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} 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;
@ -578,7 +590,12 @@ TEST(PairStyle, omp)
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(args, test_config, false);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair;
@ -636,7 +653,9 @@ TEST(PairStyle, 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 = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
"-k", "on", "t", "4", "-sf", "kk"};
@ -655,8 +674,14 @@ TEST(PairStyle, kokkos_omp)
args[9] = "1";
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} 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;
@ -713,7 +738,12 @@ TEST(PairStyle, kokkos_omp)
if (lmp->force->newton_pair == 0) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(args, test_config, false);
try {
lmp = init_lammps(args, test_config, false);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
pair = lmp->force->pair;
@ -788,8 +818,14 @@ TEST(PairStyle, gpu)
}
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, false);
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;
@ -868,8 +904,14 @@ TEST(PairStyle, intel)
if (utils::strmatch(test_config.pair_style, "^dpd")) args[12] = "1";
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} 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;
@ -948,8 +990,14 @@ TEST(PairStyle, opt)
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "opt"};
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} 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;
@ -1032,7 +1080,13 @@ TEST(PairStyle, single)
// create a LAMMPS instance with standard settings to detect the number of atom types
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {
@ -1276,7 +1330,13 @@ TEST(PairStyle, extract)
LAMMPS::argv args = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
if (!verbose) ::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(args, test_config, true);
LAMMPS *lmp = nullptr;
try {
lmp = init_lammps(args, test_config, true);
} catch (std::exception &e) {
if (!verbose) ::testing::internal::GetCapturedStdout();
FAIL() << e.what();
}
if (!verbose) ::testing::internal::GetCapturedStdout();
if (!lmp) {