Avoid using function calls in OpenMP directives

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_2xnn / nbnxn_kernel_simd_2xnn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.c b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.c
index d8ec1d2edc4c3a863b8a9667ac4ea5c9cc8485eb..35181d43eb17c584fa2af44b62f20aef15443875 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.c
@@ -43,11 +43,11 @@
 
 #include "typedefs.h"
 
+#include "gromacs/mdlib/nbnxn_simd.h"
+
 #ifdef GMX_NBNXN_SIMD_2XNN
 
 /* Include the full-width SIMD macros */
-
-#include "gromacs/simd/macros.h"
 #include "gromacs/simd/vector_operations.h"
 
 #if !(GMX_SIMD_REAL_WIDTH == 8 || GMX_SIMD_REAL_WIDTH == 16)
@@ -273,6 +273,7 @@ nbnxn_kernel_simd_2xnn(nbnxn_pairlist_set_t      gmx_unused *nbl_list,
     nbnxn_pairlist_t **nbl;
     int                coulkt, vdwkt = 0;
     int                nb;
+    int                nthreads gmx_unused;
 
     nnbl = nbl_list->nnbl;
     nbl  = nbl_list->nbl;
@@ -344,7 +345,8 @@ nbnxn_kernel_simd_2xnn(nbnxn_pairlist_set_t      gmx_unused *nbl_list,
         gmx_incons("Unsupported VdW interaction type");
     }
 
-#pragma omp parallel for schedule(static) num_threads(gmx_omp_nthreads_get(emntNonbonded))
+    nthreads = gmx_omp_nthreads_get(emntNonbonded);
+#pragma omp parallel for schedule(static) num_threads(nthreads)
     for (nb = 0; nb < nnbl; nb++)
     {
         nbnxn_atomdata_output_t *out;