X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fprograms%2Fmdrun%2Fmd.c;h=3d98d597c7d0e9c009e02d816e631b3f36846a25;hb=95b9f1461089c8e677df8b2f948c7b851c436f3a;hp=dc01b6de0cbd0a69b693000144bf3ada388142f2;hpb=4fdcbf774d64a2a8bd511f331d64b73ff369c475;p=alexxy%2Fgromacs.git

diff --git a/src/programs/mdrun/md.c b/src/programs/mdrun/md.c
index dc01b6de0c..3d98d597c7 100644
--- a/src/programs/mdrun/md.c
+++ b/src/programs/mdrun/md.c
@@ -1909,6 +1909,21 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                     }
                     dd_bcast(cr->dd, sizeof(gmx_bool), &bPMETuneRunning);
 
+                    if (bPMETuneRunning &&
+                        fr->nbv->bUseGPU && DOMAINDECOMP(cr) &&
+                        !(cr->duty & DUTY_PME))
+                    {
+                        /* Lock DLB=auto to off (does nothing when DLB=yes/no).
+                         * With GPUs + separate PME ranks, we don't want DLB.
+                         * This could happen when we scan coarse grids and
+                         * it would then never be turned off again.
+                         * This would hurt performance at the final, optimal
+                         * grid spacing, where DLB almost never helps.
+                         * Also, DLB can limit the cut-off for PME tuning.
+                         */
+                        dd_dlb_set_lock(cr->dd, TRUE);
+                    }
+
                     if (bPMETuneRunning || step_rel > ir->nstlist*50)
                     {
                         bPMETuneTry     = FALSE;
@@ -1939,6 +1954,16 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                     {
                         calc_enervirdiff(NULL, ir->eDispCorr, fr);
                     }
+
+                    if (!bPMETuneRunning &&
+                        DOMAINDECOMP(cr) &&
+                        dd_dlb_is_locked(cr->dd))
+                    {
+                        /* Unlock the DLB=auto, DLB is allowed to activate
+                         * (but we don't expect it to activate in most cases).
+                         */
+                        dd_dlb_set_lock(cr->dd, FALSE);
+                    }
                 }
                 cycles_pmes = 0;
             }