Fixed Verlet buffer issue with 2-wide SIMD

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / grompp.c

diff --git a/src/gromacs/gmxpreprocess/grompp.c b/src/gromacs/gmxpreprocess/grompp.c
index b63ce1020f3155bbc7d11f9c3754c3e81b792767..53bdb699c375df66a65f8880d612556d21447a04 100644 (file)
--- a/src/gromacs/gmxpreprocess/grompp.c
+++ b/src/gromacs/gmxpreprocess/grompp.c
@@ -1374,7 +1374,7 @@ static void set_verlet_buffer(const gmx_mtop_t *mtop,
                             &ls, &n_nonlin_vsite, &rlist_1x1);
 
     /* Set the pair-list buffer size in ir */
-    verletbuf_get_list_setup(FALSE, &ls);
+    verletbuf_get_list_setup(FALSE, FALSE, &ls);
     calc_verlet_buffer_size(mtop, det(box), ir, buffer_temp,
                             &ls, &n_nonlin_vsite, &ir->rlist);
 
@@ -1392,6 +1392,8 @@ static void set_verlet_buffer(const gmx_mtop_t *mtop,
            ls.cluster_size_i, ls.cluster_size_j,
            ir->rlist, ir->rlist-max(ir->rvdw, ir->rcoulomb));
 
+    printf("Note that mdrun will redetermine rlist based on the actual pair-list setup\n");
+
     if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC, box))
     {
         gmx_fatal(FARGS, "The pair-list cut-off (%g nm) is longer than half the shortest box vector or longer than the smallest box diagonal element (%g nm). Increase the box size or decrease nstlist or increase verlet-buffer-tolerance.", ir->rlistlong, sqrt(max_cutoff2(ir->ePBC, box)));