Pre-compute masks for 2xnn kernel with full neighbor-lists

Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2023-03-28 19:33:26 +02:00
parent 85f1484449
commit 04ade6bcec
4 changed files with 90 additions and 43 deletions
--- a/gromacs/includes/atom.h
+++ b/gromacs/includes/atom.h
@@ -124,7 +124,8 @@ typedef struct {
    MD_UINT *exclusion_filter;
    MD_FLOAT *diagonal_4xn_j_minus_i;
    MD_FLOAT *diagonal_2xnn_j_minus_i;
-    unsigned int masks_2xnn[8];
+    unsigned int masks_2xnn_hn[8];
+    unsigned int masks_2xnn_fn[8];
 } Atom;

 extern void initAtom(Atom*);