Fixed Verlet buffer issue with 2-wide SIMD

[alexxy/gromacs.git] / src / programs / mdrun / runner.c

diff --git a/src/programs/mdrun/runner.c b/src/programs/mdrun/runner.c
index 744e9f501e301cede3bcaac6434dccf8d4eb2e13..b951255d7c875af3938ab8740abf8035d537cf75 100644 (file)
--- a/src/programs/mdrun/runner.c
+++ b/src/programs/mdrun/runner.c
@@ -602,7 +602,7 @@ static void increase_nstlist(FILE *fp, t_commrec *cr,
         ir->nstlist = nstlist_cmdline;
     }
 
-    verletbuf_get_list_setup(bGPU, &ls);
+    verletbuf_get_list_setup(TRUE, bGPU, &ls);
 
     /* Allow rlist to make the list a given factor larger than the list
      * would be with nstlist=10.
@@ -727,7 +727,7 @@ static void prepare_verlet_scheme(FILE                           *fplog,
          * calc_verlet_buffer_size gives the same results for 4x8 and 4x4
          * and 4x2 gives a larger buffer than 4x4, this is ok.
          */
-        verletbuf_get_list_setup(bUseGPU, &ls);
+        verletbuf_get_list_setup(TRUE, bUseGPU, &ls);
 
         calc_verlet_buffer_size(mtop, det(box), ir, -1, &ls, NULL, &rlist_new);
 
@@ -828,7 +828,7 @@ static void convert_to_verlet_scheme(FILE *fplog,
     {
         verletbuf_list_setup_t ls;
 
-        verletbuf_get_list_setup(FALSE, &ls);
+        verletbuf_get_list_setup(TRUE, FALSE, &ls);
         calc_verlet_buffer_size(mtop, box_vol, ir, -1, &ls, NULL, &ir->rlist);
     }
     else