Also print 1x1 pair-list setup to log

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

diff --git a/src/gromacs/gmxpreprocess/grompp.cpp b/src/gromacs/gmxpreprocess/grompp.cpp
index 2db01e8e5a355a5790cc9cf59cfdaddb2aaf5378..1fa731d17e8d27c454e23b5cb32aa828d08da4f0 100644 (file)
--- a/src/gromacs/gmxpreprocess/grompp.cpp
+++ b/src/gromacs/gmxpreprocess/grompp.cpp
@@ -1628,7 +1628,6 @@ static void set_verlet_buffer(const gmx_mtop_t *mtop,
                               matrix            box,
                               warninp_t         wi)
 {
-    verletbuf_list_setup_t ls;
     real                   rlist_1x1;
     int                    n_nonlin_vsite;
     char                   warn_buf[STRLEN];
@@ -1636,15 +1635,19 @@ static void set_verlet_buffer(const gmx_mtop_t *mtop,
     printf("Determining Verlet buffer for a tolerance of %g kJ/mol/ps at %g K\n", ir->verletbuf_tol, buffer_temp);
 
     /* Calculate the buffer size for simple atom vs atoms list */
-    ls.cluster_size_i = 1;
-    ls.cluster_size_j = 1;
+    VerletbufListSetup listSetup1x1;
+    listSetup1x1.cluster_size_i = 1;
+    listSetup1x1.cluster_size_j = 1;
     calc_verlet_buffer_size(mtop, det(box), ir, ir->nstlist, ir->nstlist - 1,
-                            buffer_temp, &ls, &n_nonlin_vsite, &rlist_1x1);
+                            buffer_temp, &listSetup1x1,
+                            &n_nonlin_vsite, &rlist_1x1);
 
     /* Set the pair-list buffer size in ir */
-    verletbuf_get_list_setup(FALSE, FALSE, &ls);
+    VerletbufListSetup listSetup4x4 =
+        verletbufGetSafeListSetup(ListSetupType::CpuNoSimd);
     calc_verlet_buffer_size(mtop, det(box), ir, ir->nstlist, ir->nstlist - 1,
-                            buffer_temp, &ls, &n_nonlin_vsite, &ir->rlist);
+                            buffer_temp, &listSetup4x4,
+                            &n_nonlin_vsite, &ir->rlist);
 
     if (n_nonlin_vsite > 0)
     {
@@ -1656,7 +1659,7 @@ static void set_verlet_buffer(const gmx_mtop_t *mtop,
            1, 1, rlist_1x1, rlist_1x1-std::max(ir->rvdw, ir->rcoulomb));
 
     printf("Set rlist, assuming %dx%d atom pair-list, to %.3f nm, buffer size %.3f nm\n",
-           ls.cluster_size_i, ls.cluster_size_j,
+           listSetup4x4.cluster_size_i, listSetup4x4.cluster_size_j,
            ir->rlist, ir->rlist-std::max(ir->rvdw, ir->rcoulomb));
 
     printf("Note that mdrun will redetermine rlist based on the actual pair-list setup\n");