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Merge pull request #569 from iProzd/devel
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Add lib coord unittest
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@amcadmus
amcadmus committed Apr 27, 2021
2 parents 0641961 + fde04de commit 0d0cb77
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Showing 2 changed files with 273 additions and 2 deletions.
2 changes: 0 additions & 2 deletions source/lib/src/cuda/coord.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -286,8 +286,6 @@ void compute_int_data(
const int * nat_end=cell_info+3;
const int * ext_stt=cell_info+6;
const int * ext_end=cell_info+9;
const int * ngcell=cell_info+12;
const FPTYPE * boxt = region.boxt;
const FPTYPE * rec_boxt = region.rec_boxt;

const int nblock_loc=(nloc+TPB-1)/TPB;
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273 changes: 273 additions & 0 deletions source/lib/tests/test_coord.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -473,3 +473,276 @@ TEST_F(TestCopyCoord, gpu_lessmem)
// << nall << std::endl;
}
#endif //GOOGLE_CUDA

class TestCopyCoordMoreCell : public ::testing::Test
{
protected:
std::vector<double > posi = {
0.041, 0.072, 0.100,
4.053, 0.041, 0.068,
1.130, 0.014, 0.109,
0.018, 1.134, 0.139,
5.120, 0.087, 0.002,
4.067, 1.141, 0.055
};
std::vector<int > atype = {0, 0, 1, 1, 1, 1};
std::vector<double > _expected_posi_cpy = {0.041, 0.072, 0.1, 4.053, 0.041, 0.068, 1.13, 0.014, 0.109, 0.018, 1.134, 0.139, 5.12, 0.087, 0.002, 4.067, 1.141, 0.055, 0.018, 1.134, 20.139, 0.018, 21.134, 0.139, 0.018, 21.134, 20.139, 0.041, 0.072, 20.1, 0.041, 20.072, 0.1, 0.041, 20.072, 20.1, 1.13, 0.014, 20.109, 1.13, 20.014, 0.109, 1.13, 20.014, 20.109, 4.053, 0.041, 20.068,
4.053, 20.041, 0.068, 4.053, 20.041, 20.068, 4.067, 1.141, 20.055, 4.067, 21.141, 0.055, 4.067, 21.141, 20.055, 5.12, 0.087, 20.002, 5.12, 20.087, 0.002, 5.12, 20.087, 20.002, 20.018, 1.134, 0.139, 20.018, 1.134, 20.139, 20.018, 21.134, 0.139, 20.018, 21.134, 20.139, 20.041, 0.072, 0.1, 20.041, 0.072, 20.1, 20.041, 20.072, 0.1, 20.041, 20.072, 20.1,
21.13, 0.014, 0.109, 21.13, 0.014, 20.109, 21.13, 20.014, 0.109, 21.13, 20.014, 20.109, 24.053, 0.041, 0.068, 24.053, 0.041, 20.068, 24.053, 20.041, 0.068, 24.053, 20.041, 20.068, 24.067,1.141, 0.055, 24.067, 1.141, 20.055, 24.067, 21.141, 0.055, 24.067, 21.141, 20.055, 25.12, 0.087, 0.002, 25.12, 0.087, 20.002, 25.12, 20.087, 0.002, 25.12, 20.087, 20.002,
};
std::vector<double > expected_posi_cpy;
std::vector<int > _expected_atype_cpy = {
0, 0, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 1, 1, 1, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 1, 1, 1, 1, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1,
};
std::vector<int > expected_atype_cpy;
std::vector<int > _expected_mapping = {
0, 1, 2, 3, 4, 5, 3, 3, 3, 0, 0, 0, 2, 2, 2, 1, 1, 1, 5, 5, 5, 4, 4, 4, 3, 3, 3, 3, 0, 0, 0, 0, 2, 2, 2, 2, 1, 1, 1, 1, 5, 5, 5, 5, 4, 4, 4, 4,
};
std::vector<int > expected_mapping;
int ntypes = 2;
int nloc, expected_nall;
double rc = 4;
std::vector<double> boxt = {20., 0., 0., 0., 20., 0., 0., 0., 20.};
std::vector<int> ncell, ngcell;

void SetUp() override {
nloc = posi.size() / 3;
expected_nall = _expected_posi_cpy.size() / 3;
EXPECT_EQ(expected_nall, _expected_atype_cpy.size());
EXPECT_EQ(expected_nall, _expected_mapping.size());
// sort the atoms between nloc and nall, to remove the uncertainty of the ordering
sort_atoms(
expected_posi_cpy,
expected_atype_cpy,
expected_mapping,
_expected_posi_cpy,
_expected_atype_cpy,
_expected_mapping,
nloc,
expected_nall);
}
};

TEST_F(TestCopyCoordMoreCell, cpu)
{
int mem_size = 1000;
std::vector<double > out_c(mem_size * 3);
std::vector<int > out_t(mem_size);
std::vector<int > mapping(mem_size);
int nall;
deepmd::Region<double> region;
init_region_cpu(region, &boxt[0]);

int ret = copy_coord_cpu(
&out_c[0],
&out_t[0],
&mapping[0],
&nall,
&posi[0],
&atype[0],
nloc,
mem_size,
rc,
region);
EXPECT_EQ(ret, 0);
EXPECT_EQ(nall, expected_nall);
// std::cout << "---------------------"
// << nloc << " "
// << nall << std::endl;

out_c.resize(nall*3);
out_t.resize(nall);
mapping.resize(nall);

std::vector<double > out_c_1(mem_size * 3);
std::vector<int > out_t_1(mem_size);
std::vector<int > mapping_1(mem_size);
sort_atoms(out_c_1, out_t_1, mapping_1, out_c, out_t, mapping, nloc, nall);
for(int ii = 0; ii < expected_nall; ++ii){
for(int dd = 0; dd < 3; ++dd){
EXPECT_LT(fabs(out_c_1[ii*3+dd] - expected_posi_cpy[ii*3+dd]), 1e-12);
}
EXPECT_EQ(out_t_1[ii], expected_atype_cpy[ii]);
EXPECT_EQ(mapping_1[ii], expected_mapping[ii]);
}
}

TEST_F(TestCopyCoordMoreCell, cpu_lessmem)
{
int mem_size = 40;
std::vector<double > out_c(mem_size * 3);
std::vector<int > out_t(mem_size);
std::vector<int > mapping(mem_size);
int nall;
deepmd::Region<double> region;
init_region_cpu(region, &boxt[0]);

int ret = copy_coord_cpu(
&out_c[0],
&out_t[0],
&mapping[0],
&nall,
&posi[0],
&atype[0],
nloc,
mem_size,
rc,
region);
EXPECT_EQ(ret, 1);
// EXPECT_EQ(nall, expected_nall);
// std::cout << "---------------------"
// << nloc << " "
// << nall << std::endl;
}

#if GOOGLE_CUDA
TEST_F(TestCopyCoordMoreCell, gpu)
{
int mem_size = 1000;
std::vector<double > out_c(mem_size * 3);
std::vector<int > out_t(mem_size);
std::vector<int > mapping(mem_size);
int nall;
std::vector<int> cell_info;
cell_info.resize(23);
deepmd::Region<double> region;
deepmd::Region<double> region_dev;
double * new_boxt = region_dev.boxt;
double * new_rec_boxt = region_dev.rec_boxt;
init_region_cpu(region, &boxt[0]);
deepmd::compute_cell_info(&cell_info[0], rc, region);
std::vector<double> box_info;
box_info.resize(18);
memcpy(&box_info[0], &boxt[0], sizeof(double)*9);
memcpy(&box_info[9], region.rec_boxt, sizeof(double)*9);
const int loc_cellnum=cell_info[21];
const int total_cellnum=cell_info[22];
int * cell_info_dev=NULL;
double * box_info_dev=NULL;
double * out_c_dev=NULL, * in_c_dev=NULL;
int * out_t_dev=NULL, * in_t_dev=NULL, * mapping_dev=NULL, * int_data_dev=NULL;
deepmd::malloc_device_memory_sync(cell_info_dev, cell_info);
deepmd::malloc_device_memory_sync(box_info_dev, box_info);
deepmd::malloc_device_memory_sync(in_c_dev, posi);
deepmd::malloc_device_memory_sync(in_t_dev, atype);
deepmd::malloc_device_memory(out_c_dev, mem_size * 3);
deepmd::malloc_device_memory(out_t_dev, mem_size);
deepmd::malloc_device_memory(mapping_dev, mem_size);
deepmd::malloc_device_memory(int_data_dev, nloc*3+loc_cellnum+total_cellnum*3+total_cellnum*3+loc_cellnum+1+total_cellnum+1+nloc);
region_dev.boxt = box_info_dev;
region_dev.rec_boxt = box_info_dev + 9;
int ret = deepmd::copy_coord_gpu(
out_c_dev,
out_t_dev,
mapping_dev,
&nall,
int_data_dev,
in_c_dev,
in_t_dev,
nloc,
mem_size,
loc_cellnum,
total_cellnum,
cell_info_dev,
region_dev);
region_dev.boxt = new_boxt;
region_dev.rec_boxt = new_rec_boxt;
deepmd::memcpy_device_to_host(out_c_dev, out_c);
deepmd::memcpy_device_to_host(out_t_dev, out_t);
deepmd::memcpy_device_to_host(mapping_dev, mapping);
deepmd::delete_device_memory(cell_info_dev);
deepmd::delete_device_memory(box_info_dev);
deepmd::delete_device_memory(in_c_dev);
deepmd::delete_device_memory(in_t_dev);
deepmd::delete_device_memory(out_c_dev);
deepmd::delete_device_memory(out_t_dev);
deepmd::delete_device_memory(mapping_dev);
deepmd::delete_device_memory(int_data_dev);
EXPECT_EQ(ret, 0);
EXPECT_EQ(nall, expected_nall);
out_c.resize(nall*3);
out_t.resize(nall);
mapping.resize(nall);

std::vector<double > out_c_1(mem_size * 3);
std::vector<int > out_t_1(mem_size);
std::vector<int > mapping_1(mem_size);
sort_atoms(out_c_1, out_t_1, mapping_1, out_c, out_t, mapping, nloc, nall);
for(int ii = 0; ii < expected_nall; ++ii){
for(int dd = 0; dd < 3; ++dd){
EXPECT_LT(fabs(out_c_1[ii*3+dd] - expected_posi_cpy[ii*3+dd]), 1e-12);
}
EXPECT_EQ(out_t_1[ii], expected_atype_cpy[ii]);
EXPECT_EQ(mapping_1[ii], expected_mapping[ii]);
}
}

TEST_F(TestCopyCoordMoreCell, gpu_lessmem)
{
int mem_size = 40;
std::vector<double > out_c(mem_size * 3);
std::vector<int > out_t(mem_size);
std::vector<int > mapping(mem_size);
int nall;
std::vector<int> cell_info;
cell_info.resize(23);
deepmd::Region<double> region;
deepmd::Region<double> region_dev;
double * new_boxt = region_dev.boxt;
double * new_rec_boxt = region_dev.rec_boxt;
init_region_cpu(region, &boxt[0]);
deepmd::compute_cell_info(&cell_info[0], rc, region);
std::vector<double> box_info;
box_info.resize(18);
memcpy(&box_info[0], &boxt[0], sizeof(double)*9);
memcpy(&box_info[9], region.rec_boxt, sizeof(double)*9);
const int loc_cellnum=cell_info[21];
const int total_cellnum=cell_info[22];
int * cell_info_dev=NULL;
double * box_info_dev=NULL;
double * out_c_dev=NULL, * in_c_dev=NULL;
int * out_t_dev=NULL, * in_t_dev=NULL, * mapping_dev=NULL, * int_data_dev=NULL;
deepmd::malloc_device_memory_sync(cell_info_dev, cell_info);
deepmd::malloc_device_memory_sync(box_info_dev, box_info);
deepmd::malloc_device_memory_sync(in_c_dev, posi);
deepmd::malloc_device_memory_sync(in_t_dev, atype);
deepmd::malloc_device_memory(out_c_dev, mem_size * 3);
deepmd::malloc_device_memory(out_t_dev, mem_size);
deepmd::malloc_device_memory(mapping_dev, mem_size);
deepmd::malloc_device_memory(int_data_dev, nloc*3+loc_cellnum+total_cellnum*3+total_cellnum*3+loc_cellnum+1+total_cellnum+1+nloc);
region_dev.boxt = box_info_dev;
region_dev.rec_boxt = box_info_dev + 9;
int ret = deepmd::copy_coord_gpu(
out_c_dev,
out_t_dev,
mapping_dev,
&nall,
int_data_dev,
in_c_dev,
in_t_dev,
nloc,
mem_size,
loc_cellnum,
total_cellnum,
cell_info_dev,
region_dev);
region_dev.boxt = new_boxt;
region_dev.rec_boxt = new_rec_boxt;
deepmd::memcpy_device_to_host(out_c_dev, out_c);
deepmd::memcpy_device_to_host(out_t_dev, out_t);
deepmd::memcpy_device_to_host(mapping_dev, mapping);
deepmd::delete_device_memory(cell_info_dev);
deepmd::delete_device_memory(box_info_dev);
deepmd::delete_device_memory(in_c_dev);
deepmd::delete_device_memory(in_t_dev);
deepmd::delete_device_memory(out_c_dev);
deepmd::delete_device_memory(out_t_dev);
deepmd::delete_device_memory(mapping_dev);
deepmd::delete_device_memory(int_data_dev);
EXPECT_EQ(ret, 1);
// EXPECT_EQ(nall, expected_nall);
// std::cout << "---------------------"
// << nloc << " "
// << nall << std::endl;
}
#endif //GOOGLE_CUDA

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