Merge branch release-5-1

[alexxy/gromacs.git] / src / gromacs / ewald / pme-load-balancing.cpp

diff --git a/src/gromacs/ewald/pme-load-balancing.cpp b/src/gromacs/ewald/pme-load-balancing.cpp
index 14be36b73a570e4c57bec4f1948b00824af45eb5..18cc875ea7fbc6749d38b51c0da29e626360fb27 100644 (file)
--- a/src/gromacs/ewald/pme-load-balancing.cpp
+++ b/src/gromacs/ewald/pme-load-balancing.cpp
@@ -888,15 +888,18 @@ void pme_loadbal_do(pme_load_balancing_t *pme_lb,
     n_prev      = pme_lb->cycles_n;
     cycles_prev = pme_lb->cycles_c;
     wallcycle_get(wcycle, ewcSTEP, &pme_lb->cycles_n, &pme_lb->cycles_c);
-    if (pme_lb->cycles_n == 0)
+
+    /* Before the first step we haven't done any steps yet.
+     * Also handle cases where ir->init_step % ir->nstlist != 0.
+     */
+    if (pme_lb->cycles_n < ir->nstlist)
     {
-        /* Before the first step we haven't done any steps yet */
         return;
     }
     /* Sanity check, we expect nstlist cycle counts */
     if (pme_lb->cycles_n - n_prev != ir->nstlist)
     {
-        /* We could return here, but it's safer to issue and error and quit */
+        /* We could return here, but it's safer to issue an error and quit */
         gmx_incons("pme_loadbal_do called at an interval != nstlist");
     }