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

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Axel Kohlmeyer
2021-03-01 22:44:24 -05:00
parent 92dd89f9e6
commit cf5614e7d7
1 changed files with 9 additions and 4 deletions
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13
unittest/force-styles/test_pair_style.cpp
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@ -816,11 +816,16 @@ TEST(PairStyle, gpu)
const int nlocal = lmp->atom->nlocal; const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal); ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for GPU package // relax error for GPU package depending on precision setting
double epsilon = 7.5 * test_config.epsilon; double epsilon = test_config.epsilon;
// relax test precision when using pppm and single precision FFTs 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 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; if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif #endif
const std::vector<coord_t> &f_ref = test_config.init_forces; const std::vector<coord_t> &f_ref = test_config.init_forces;