ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

change precision handling so we can on the GPU also run with mixed and single precision

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-03-01 22:44:24 -05:00
parent 92dd89f9e6
commit cf5614e7d7
1 changed files with 9 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
unittest/force-styles/test_pair_style.cpp
View File

@ -816,11 +816,16 @@ TEST(PairStyle, gpu)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for GPU package
double epsilon = 7.5 * test_config.epsilon;
// relax test precision when using pppm and single precision FFTs
// relax error for GPU package depending on precision setting
double epsilon = test_config.epsilon;
if (Info::has_accelerator_feature("GPU","precision","double"))
epsilon *= 7.5;
else if (Info::has_accelerator_feature("GPU","precision","mixed"))
epsilon *= 5.0e8;
else epsilon *= 1.0e10;
// relax test precision when using pppm and single precision FFTs, but only when also running with double precision
#if defined(FFT_SINGLE)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (lmp->force->kspace && lmp->force->kspace->compute_flag && Info::has_accelerator_feature("GPU","precision","double"))
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
const std::vector<coord_t> &f_ref = test_config.init_forces;