Merge pull request #2559 from ye-luo/remove-workaround

Remove Clang bug workaround and remove hard-coded CUDA_PROPAGATE_HOST_FLAGS for Clang

CMakeLists.txt

@@ -686,11 +686,9 @@ ENDIF()
 #-------------------------------------------------------------------
 SET(HAVE_CUDA 0)
 IF(QMC_CUDA OR ENABLE_CUDA)
-  IF(CMAKE_CXX_COMPILER_ID MATCHES "Clang")
-    SET(CUDA_PROPAGATE_HOST_FLAGS ON)
-  ELSE(CMAKE_CXX_COMPILER_ID MATCHES "Clang")
-    SET(CUDA_PROPAGATE_HOST_FLAGS OFF)
-  ENDIF(CMAKE_CXX_COMPILER_ID MATCHES "Clang")
+  # FindCUDA default CUDA_PROPAGATE_HOST_FLAGS to ON but we prefer OFF
+  # It happened -ffast-math from host caused numerical issue in CUDA kernels.
+  OPTION(CUDA_PROPAGATE_HOST_FLAGS "Propagate C/CXX_FLAGS and friends to the host compiler via -Xcompile" OFF)
   FIND_PACKAGE(CUDA REQUIRED)
   SET(CUDA_LINK_LIBRARIES_KEYWORD PRIVATE)
   #set(CUDA_NVCC_FLAGS

src/QMCWaveFunctions/BsplineFactory/SplineC2ROMP.cpp

@@ -380,7 +380,7 @@ void SplineC2ROMP<ST>::evaluateDetRatios(const VirtualParticleSet& VP,
                                               ST(pos_scratch[iat * 6 + 5]), ix, iy, iz, a, b, c);
 
         TT sum(0);
-        PRAGMA_OFFLOAD("omp parallel firstprivate(first, last, first_cplx, last_cplx, first_real, last_real, offload_scratch_iat_ptr, psi_iat_ptr, pos_scratch, psiinv_ptr)")
+        PRAGMA_OFFLOAD("omp parallel")
         {
           spline2offload::evaluate_v_impl_v2(spline_ptr, ix, iy, iz, a, b, c, offload_scratch_iat_ptr + first, first,
                                              last);
@@ -499,7 +499,7 @@ void SplineC2ROMP<ST>::mw_evaluateDetRatios(const RefVector<SPOSet>& spo_list,
                                               ST(pos_scratch[iat * 6 + 5]), ix, iy, iz, a, b, c);
 
         TT sum(0);
-        PRAGMA_OFFLOAD("omp parallel firstprivate(first, last, first_cplx, last_cplx, first_real, last_real, offload_scratch_iat_ptr, psi_iat_ptr, pos_scratch, psiinv_ptr)")
+        PRAGMA_OFFLOAD("omp parallel")
         {
           spline2offload::evaluate_v_impl_v2(spline_ptr, ix, iy, iz, a, b, c, offload_scratch_iat_ptr + first, first,
                                              last);