216 lines
7.8 KiB
C++
216 lines
7.8 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "fmt/format.h"
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#include "info.h"
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#include "input.h"
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#include "lammps.h"
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#include "modify.h"
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#include "utils.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include <cstdlib>
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#include <mpi.h>
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// whether to print verbose output (i.e. not capturing LAMMPS screen output).
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bool verbose = false;
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#if defined(OMPI_MAJOR_VERSION)
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const bool have_openmpi = true;
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#else
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const bool have_openmpi = false;
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#endif
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using LAMMPS_NS::utils::split_words;
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namespace LAMMPS_NS {
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using ::testing::ExitedWithCode;
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using ::testing::MatchesRegex;
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using ::testing::StrEq;
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#define TEST_FAILURE(errmsg, ...) \
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if (Info::has_exceptions()) { \
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::testing::internal::CaptureStdout(); \
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ASSERT_ANY_THROW({__VA_ARGS__}); \
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auto mesg = ::testing::internal::GetCapturedStdout(); \
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ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
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} else { \
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if (!have_openmpi) { \
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::testing::internal::CaptureStdout(); \
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ASSERT_DEATH({__VA_ARGS__}, ""); \
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auto mesg = ::testing::internal::GetCapturedStdout(); \
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ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
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} \
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}
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class KimCommandsTest : public ::testing::Test {
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protected:
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LAMMPS *lmp;
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void SetUp() override
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{
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const char *args[] = {"KimCommandsTest", "-log", "none", "-echo", "screen", "-nocite"};
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char **argv = (char **)args;
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int argc = sizeof(args) / sizeof(char *);
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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}
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void TearDown() override
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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delete lmp;
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if (!verbose) ::testing::internal::GetCapturedStdout();
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}
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};
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TEST_F(KimCommandsTest, kim_init)
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{
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if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
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TEST_FAILURE(".*ERROR: Illegal kim_init command.*",
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lmp->input->one("kim_init"););
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TEST_FAILURE(".*ERROR: Illegal kim_init command.*",
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lmp->input->one("kim_init LennardJones_Ar real si"););
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TEST_FAILURE(".*ERROR: LAMMPS unit_style lj not supported by KIM models.*",
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lmp->input->one("kim_init LennardJones_Ar lj"););
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TEST_FAILURE(".*ERROR: Unknown unit_style.*",
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lmp->input->one("kim_init LennardJones_Ar new_style"););
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TEST_FAILURE(".*ERROR: KIM Model name not found.*",
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lmp->input->one("kim_init Unknown_Model real"););
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TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model, required units = metal.*",
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lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real"););
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::testing::internal::CaptureStdout();
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lmp->input->one("kim_init LennardJones_Ar real");
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::testing::internal::GetCapturedStdout();
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int ifix = lmp->modify->find_fix("KIM_MODEL_STORE");
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ASSERT_GE(ifix, 0);
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}
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TEST_F(KimCommandsTest, kim_interactions)
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{
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if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
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TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
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lmp->input->one("kim_interactions"););
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::testing::internal::CaptureStdout();
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lmp->input->one("kim_init LennardJones_Ar real");
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::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Must use 'kim_interactions' command "
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"after simulation box is defined.*",
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lmp->input->one("kim_interactions Ar"););
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::testing::internal::CaptureStdout();
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lmp->input->one("kim_init LennardJones_Ar real");
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lmp->input->one("lattice fcc 4.4300");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
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lmp->input->one("kim_interactions Ar Ar"););
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::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("lattice fcc 4.4300");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_interactions'.*",
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lmp->input->one("kim_interactions Ar"););
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::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("kim_init LennardJones_Ar real");
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lmp->input->one("lattice fcc 4.4300");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: fixed_types cannot be used with a KIM Portable Model.*",
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lmp->input->one("kim_interactions fixed_types"););
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::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("units real");
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lmp->input->one("pair_style kim LennardJones_Ar");
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lmp->input->one("region box block 0 1 0 1 0 1");
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lmp->input->one("create_box 4 box");
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lmp->input->one("pair_coeff * * Ar Ar Ar Ar");
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::testing::internal::GetCapturedStdout();
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::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
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lmp->input->one("lattice fcc 4.920");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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::testing::internal::GetCapturedStdout();
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TEST_FAILURE(".*ERROR: Species 'Ar' is not supported by this KIM Simulator Model.*",
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lmp->input->one("kim_interactions Ar"););
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::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("kim_init LennardJones_Ar real");
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lmp->input->one("lattice fcc 4.4300");
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lmp->input->one("region box block 0 10 0 10 0 10");
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lmp->input->one("create_box 1 box");
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lmp->input->one("create_atoms 1 box");
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lmp->input->one("kim_interactions Ar");
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lmp->input->one("mass 1 39.95");
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::testing::internal::GetCapturedStdout();
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int ifix = lmp->modify->find_fix("KIM_MODEL_STORE");
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ASSERT_GE(ifix, 0);
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}
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} // namespace LAMMPS_NS
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int main(int argc, char **argv)
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{
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MPI_Init(&argc, &argv);
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::testing::InitGoogleMock(&argc, argv);
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if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
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std::cout << "Warning: using OpenMPI without exceptions. "
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"Death tests will be skipped\n";
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// handle arguments passed via environment variable
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if (const char *var = getenv("TEST_ARGS")) {
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std::vector<std::string> env = split_words(var);
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for (auto arg : env) {
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if (arg == "-v") {
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verbose = true;
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}
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}
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}
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if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
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int rv = RUN_ALL_TESTS();
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MPI_Finalize();
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return rv;
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}
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