refactor catching exceptions during LAMMPS initialization

this will avoid the nasty segfaults with "cannot have multiple stdout capturers"
instead it will catch and display any exception thrown during init.

unittest/force-styles/test_angle_style.cpp

@@ -61,7 +61,7 @@ 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;
 
@@ -92,21 +92,7 @@ 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);
-            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);
-        }
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -230,7 +216,12 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // initialize system geometry
     LAMMPS::argv args = {"AngleStyle", "-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";
@@ -321,8 +312,14 @@ TEST(AngleStyle, plain)
     LAMMPS::argv args = {"AngleStyle", "-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;
 
@@ -371,7 +368,12 @@ TEST(AngleStyle, 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 bond is forced to be on
@@ -439,8 +441,14 @@ TEST(AngleStyle, omp)
                          "-pk",        "omp",  "4",    "-sf",   "omp"};
 
     ::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;
 
@@ -493,7 +501,12 @@ TEST(AngleStyle, 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();
 
     // skip over these tests if newton bond is forced to be on
@@ -540,14 +553,21 @@ TEST(AngleStyle, 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 = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
                          "-k",         "on",   "t",    "4",     "-sf",    "kk"};
 
     ::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;
 
@@ -597,7 +617,12 @@ TEST(AngleStyle, kokkos_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();
 
     // skip over these tests if newton bond is forced to be on
@@ -664,8 +689,14 @@ TEST(AngleStyle, numdiff)
     LAMMPS::argv args = {"AngleStyle", "-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;
 
@@ -717,7 +748,13 @@ TEST(AngleStyle, 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) {
@@ -865,7 +902,13 @@ TEST(AngleStyle, extract)
     LAMMPS::argv args = {"AngleStyle", "-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) {

unittest/force-styles/test_bond_style.cpp

@@ -61,7 +61,7 @@ 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;
 
@@ -92,21 +92,7 @@ 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);
-            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);
-        }
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -230,7 +216,13 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // initialize system geometry
     LAMMPS::argv args = {"BondStyle", "-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";
@@ -321,8 +313,14 @@ TEST(BondStyle, plain)
     LAMMPS::argv args = {"BondStyle", "-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;
 
@@ -371,7 +369,12 @@ TEST(BondStyle, 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 bond is forced to be on
@@ -441,8 +444,14 @@ TEST(BondStyle, omp)
                          "-pk",       "omp",  "4",    "-sf",   "omp"};
 
     ::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;
 
@@ -495,7 +504,12 @@ TEST(BondStyle, 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();
 
     // skip over these tests if newton bond is forced to be on
@@ -542,14 +556,21 @@ TEST(BondStyle, 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 = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
                          "-k",        "on",   "t",    "4",     "-sf",    "kk"};
 
     ::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;
 
@@ -603,7 +624,12 @@ TEST(BondStyle, kokkos_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();
 
     // skip over these tests if newton bond is forced to be on
@@ -652,8 +678,14 @@ TEST(BondStyle, numdiff)
     LAMMPS::argv args = {"BondStyle", "-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;
 
@@ -705,7 +737,13 @@ TEST(BondStyle, 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) {
@@ -959,7 +997,13 @@ TEST(BondStyle, extract)
     LAMMPS::argv args = {"BondStyle", "-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) {

unittest/force-styles/test_dihedral_style.cpp

@@ -61,7 +61,7 @@ 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)
 {
     auto *lmp = new LAMMPS(args, MPI_COMM_WORLD);
 
@@ -237,7 +237,13 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // initialize system geometry
     LAMMPS::argv args = {"DihedralStyle", "-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";
@@ -322,8 +328,14 @@ TEST(DihedralStyle, plain)
     LAMMPS::argv args = {"DihedralStyle", "-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;
 
@@ -372,7 +384,12 @@ TEST(DihedralStyle, 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 bond is forced to be on
@@ -442,8 +459,14 @@ TEST(DihedralStyle, omp)
                          "-pk",           "omp",  "4",    "-sf",   "omp"};
 
     ::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;
 
@@ -497,7 +520,12 @@ TEST(DihedralStyle, 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();
 
     // skip over these tests if newton bond is forced to be on
@@ -544,15 +572,22 @@ TEST(DihedralStyle, 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 = {"DihedralStyle", "-log", "none", "-echo", "screen",
                          "-nocite",       "-k",   "on",   "t",     "4",
                          "-sf",           "kk"};
 
     ::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;
 
@@ -606,7 +641,12 @@ TEST(DihedralStyle, kokkos_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();
 
     // skip over these tests if newton bond is forced to be on
@@ -655,8 +695,14 @@ TEST(DihedralStyle, numdiff)
     LAMMPS::argv args = {"DihedralStyle", "-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;
 

unittest/force-styles/test_fix_timestep.cpp

@@ -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, "^nve/limit") && !utils::strmatch(ifix->style, "^recenter")) {
-        !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();
     }

unittest/force-styles/test_improper_style.cpp

@@ -61,7 +61,7 @@ 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;
 
@@ -92,21 +92,7 @@ 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);
-            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);
-        }
     };
     auto parse_input_script = [&](const std::string &filename) {
         lmp->input->file(filename.c_str());
@@ -230,7 +216,12 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // initialize system geometry
     LAMMPS::argv args = {"ImproperStyle", "-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";
@@ -315,8 +306,14 @@ TEST(ImproperStyle, plain)
     LAMMPS::argv args = {"ImproperStyle", "-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;
 
@@ -365,7 +362,12 @@ TEST(ImproperStyle, 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 bond is forced to be on
@@ -435,8 +437,14 @@ TEST(ImproperStyle, omp)
                          "-pk",           "omp",  "4",    "-sf",   "omp"};
 
     ::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;
 
@@ -490,7 +498,12 @@ TEST(ImproperStyle, 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();
 
     // skip over these tests if newton bond is forced to be on
@@ -536,15 +549,22 @@ TEST(ImproperStyle, 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 = {"ImproperStyle", "-log", "none", "-echo", "screen",
                          "-nocite",       "-k",   "on",   "t",     "4",
                          "-sf",           "kk"};
 
     ::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;
 
@@ -597,7 +617,12 @@ TEST(ImproperStyle, kokkos_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();
 
     // skip over these tests if newton bond is forced to be on
@@ -644,8 +669,14 @@ TEST(ImproperStyle, numdiff)
     LAMMPS::argv args = {"ImproperStyle", "-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;
 

unittest/force-styles/test_pair_style.cpp

@@ -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);
-            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);
-        }
     };
 
     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       = nullptr;
-    LAMMPS *lmp = init_lammps(args, config);
+    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);
+        try {
-        lmp->input->one("run_style respa 2 1 inner 1 4.8 5.5 outer 2");
+            lmp = init_lammps(args, test_config, false);
-        run_lammps(lmp);
+            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) {