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add unit test for chunks

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This commit is contained in:
Axel Kohlmeyer
2022-10-01 01:06:18 -04:00
parent 27d9e313f5
commit b9cc150f44
3 changed files with 196 additions and 5 deletions
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15
unittest/commands/CMakeLists.txt
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@ -58,10 +58,17 @@ target_compile_definitions(test_reset_ids PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CU
target_link_libraries(test_reset_ids PRIVATE lammps GTest::GMock)
add_test(NAME ResetIDs COMMAND test_reset_ids)
add_executable(test_compute_global test_compute_global.cpp)
target_compile_definitions(test_compute_global PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
target_link_libraries(test_compute_global PRIVATE lammps GTest::GMock)
add_test(NAME ComputeGlobal COMMAND test_compute_global)
if(PKG_MOLECULE)
add_executable(test_compute_global test_compute_global.cpp)
target_compile_definitions(test_compute_global PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
target_link_libraries(test_compute_global PRIVATE lammps GTest::GMock)
add_test(NAME ComputeGlobal COMMAND test_compute_global)
add_executable(test_compute_chunk test_compute_chunk.cpp)
target_compile_definitions(test_compute_chunk PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
target_link_libraries(test_compute_chunk PRIVATE lammps GTest::GMock)
add_test(NAME ComputeChunk COMMAND test_compute_chunk)
endif()
add_executable(test_mpi_load_balancing test_mpi_load_balancing.cpp)
target_link_libraries(test_mpi_load_balancing PRIVATE lammps GTest::GMock)

182
unittest/commands/test_compute_chunk.cpp Normal file
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@ -0,0 +1,182 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "../testing/core.h"
#include "info.h"
#include "lammps.h"
#include "library.h"
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <cstdio>
#include <mpi.h>
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
namespace LAMMPS_NS {
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
class ComputeChunkTest : public LAMMPSTest {
protected:
void SetUp() override
{
testbinary = "ComputeChunkTest";
LAMMPSTest::SetUp();
if (info->has_style("atom", "full")) {
BEGIN_HIDE_OUTPUT();
command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\"");
command("include \"${input_dir}/in.fourmol\"");
command("group allwater molecule 3:6");
command("region half block 0.0 INF INF INF INF INF");
command("compute tags all property/atom id");
command("compute bin1d all chunk/atom bin/1d x lower 3.0 units box");
command("compute bin2d all chunk/atom bin/2d x lower 3.0 y lower 3.0 units box");
command("compute bin3d all chunk/atom bin/3d x lower 3.0 y lower 3.0 z lower 3.0 units "
"box");
command("compute binsph all chunk/atom bin/sphere 0.0 0.0 0.0 0.01 6.01 6 units box");
command("compute bincyl all chunk/atom bin/cylinder z lower 3.0 1.0 1.0 0.01 6.01 6 "
"units box");
command("compute mols all chunk/atom molecule");
command("compute types all chunk/atom type");
END_HIDE_OUTPUT();
}
}
double get_scalar(const char *id)
{
return *(double *)lammps_extract_compute(lmp, id, LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
}
double *get_vector(const char *id)
{
return (double *)lammps_extract_compute(lmp, id, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
}
double **get_array(const char *id)
{
return (double **)lammps_extract_compute(lmp, id, LMP_STYLE_GLOBAL, LMP_TYPE_ARRAY);
}
double *get_peratom(const char *id)
{
return (double *)lammps_extract_compute(lmp, id, LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
}
};
static constexpr int chunk1d[] = {0, 2, 3, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 3,
4, 3, 3, 3, 3, 3, 4, 4, 4, 3, 3, 3, 2, 2, 2};
static constexpr int chalf1d[] = {0, 0, 3, 0, 0, 0, 3, 3, 3, 3, 3, 3, 4, 4, 3,
4, 3, 3, 3, 3, 3, 4, 4, 4, 3, 3, 3, 0, 0, 0};
static constexpr int chunk2d[] = {0, 9, 14, 8, 9, 8, 13, 13, 13, 13, 13, 12, 18, 18, 13,
18, 12, 12, 14, 14, 14, 17, 17, 17, 14, 14, 14, 7, 7, 7};
static constexpr int chunk3d[] = {0, 43, 68, 38, 43, 38, 63, 62, 63, 63, 63, 58, 88, 88, 62,
88, 58, 59, 67, 67, 67, 82, 82, 82, 69, 69, 69, 34, 34, 34};
static constexpr int chunksph[] = {0, 3, 4, 2, 3, 2, 2, 3, 2, 2, 3, 4, 4, 5, 4,
4, 4, 4, 6, 6, 6, 6, 6, 6, 5, 5, 6, 6, 6, 5};
static constexpr int chunkcyl[] = {0, 8, 13, 8, 13, 8, 8, 7, 8, 8, 13, 18, 13, 18, 12,
13, 18, 19, 12, 7, 17, 27, 27, 27, 14, 14, 19, 29, 29, 29};
static constexpr int chunkmol[] = {0, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2,
2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6};
static constexpr int chunktyp[] = {0, 3, 2, 1, 2, 2, 1, 4, 3, 2, 1, 2, 1, 2, 2,
2, 1, 4, 4, 2, 2, 5, 2, 2, 5, 2, 2, 5, 2, 2};
TEST_F(ComputeChunkTest, ChunkAtom)
{
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
BEGIN_HIDE_OUTPUT();
command("pair_style lj/cut/coul/cut 10.0");
command("pair_coeff * * 0.01 3.0");
command("bond_style harmonic");
command("bond_coeff * 100.0 1.5");
command("dump d1 all custom 1 binsph.lammpstrj id c_binsph");
command("dump d2 all custom 1 bincyl.lammpstrj id c_bincyl");
command("dump d3 all custom 1 types.lammpstrj id c_types");
command("run 0 post no");
END_HIDE_OUTPUT();
const int natoms = lammps_get_natoms(lmp);
EXPECT_EQ(get_scalar("bin1d"), 5);
EXPECT_EQ(get_scalar("bin2d"), 25);
EXPECT_EQ(get_scalar("bin3d"), 125);
EXPECT_EQ(get_scalar("binsph"), 6);
EXPECT_EQ(get_scalar("bincyl"), 30);
EXPECT_EQ(get_scalar("mols"), 6);
EXPECT_EQ(get_scalar("types"), 5);
auto cbin1d = get_peratom("bin1d");
auto cbin2d = get_peratom("bin2d");
auto cbin3d = get_peratom("bin3d");
auto cbinsph = get_peratom("binsph");
auto cbincyl = get_peratom("bincyl");
auto cmols = get_peratom("mols");
auto ctypes = get_peratom("types");
auto tag = get_peratom("tags");
for (int i = 0; i < natoms; ++i) {
EXPECT_EQ(cbin1d[i], chunk1d[(int)tag[i]]);
EXPECT_EQ(cbin2d[i], chunk2d[(int)tag[i]]);
EXPECT_EQ(cbin3d[i], chunk3d[(int)tag[i]]);
EXPECT_EQ(cbinsph[i], chunksph[(int)tag[i]]);
EXPECT_EQ(cbincyl[i], chunkcyl[(int)tag[i]]);
EXPECT_EQ(cmols[i], chunkmol[(int)tag[i]]);
EXPECT_EQ(ctypes[i], chunktyp[(int)tag[i]]);
}
BEGIN_HIDE_OUTPUT();
command("uncompute bin1d");
command("compute bin1d all chunk/atom bin/1d x lower 0.2 units reduced region half");
command("uncompute bin3d");
command("compute bin3d all chunk/atom bin/3d x lower 3.0 y lower 3.0 z lower 3.0 "
"compress yes units box");
END_HIDE_OUTPUT();
EXPECT_EQ(get_scalar("bin1d"), 5);
EXPECT_EQ(get_scalar("bin3d"), 150);
cbin1d = get_peratom("bin1d");
tag = get_peratom("tags");
for (int i = 0; i < natoms; ++i) {
EXPECT_EQ(cbin1d[i], chalf1d[(int)tag[i]]);
}
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {
std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
for (auto arg : env) {
if (arg == "-v") {
verbose = true;
}
}
}
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
int rv = RUN_ALL_TESTS();
MPI_Finalize();
return rv;
}