Merge branch release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_internal.h

diff --git a/src/gromacs/mdlib/nbnxn_internal.h b/src/gromacs/mdlib/nbnxn_internal.h
index 37c45fb62ecacbed4e521eb62990d6f04abe0e16..836201be04933e8268a9fdc953e7b941dbf8f6a1 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_internal.h
+++ b/src/gromacs/mdlib/nbnxn_internal.h
@@ -40,6 +40,16 @@
 #include "domdec.h"
 #include "gmx_cyclecounter.h"
 
+#ifdef GMX_NBNXN_SIMD
+/* The include below sets the SIMD instruction type (precision+width)
+ * for all nbnxn SIMD search and non-bonded kernel code.
+ */
+#ifdef GMX_NBNXN_HALF_WIDTH_SIMD
+#define GMX_USE_HALF_WIDTH_SIMD_HERE
+#endif
+#include "gmx_simd_macros.h"
+#endif
+
 #ifdef __cplusplus
 extern "C" {
 #endif
@@ -53,7 +63,7 @@ extern "C" {
 
 #ifdef GMX_NBNXN_SIMD
 /* Memory alignment in bytes as required by SIMD aligned loads/stores */
-#define NBNXN_MEM_ALIGN  (GMX_NBNXN_SIMD_BITWIDTH/8)
+#define NBNXN_MEM_ALIGN  (GMX_SIMD_WIDTH_HERE*sizeof(real))
 #else
 /* No alignment required, but set it so we can call the same routines */
 #define NBNXN_MEM_ALIGN  32
@@ -103,10 +113,6 @@ typedef struct {
 } nbnxn_grid_t;
 
 #ifdef GMX_NBNXN_SIMD
-#ifdef GMX_NBNXN_HALF_WIDTH_SIMD
-#define GMX_USE_HALF_WIDTH_SIMD_HERE
-#endif
-#include "gmx_simd_macros.h"
 
 typedef struct nbnxn_x_ci_simd_4xn {
     /* The i-cluster coordinates for simple search */