Merge release-5-0 into release-5-1

[alexxy/gromacs.git] / src / programs / mdrun / md.cpp

diff --git a/src/programs/mdrun/md.cpp b/src/programs/mdrun/md.cpp
index 6c0dc10aa41f26dad177d6fb502860240ef8436d..c9e0a847d72abc921ea9d16c3d0e0fc322a83c26 100644 (file)
--- a/src/programs/mdrun/md.cpp
+++ b/src/programs/mdrun/md.cpp
@@ -530,6 +530,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
             {
                 gmx_fatal(FARGS, "nstexpanded should be divisible by nstcalclr");
             }
+            nstfep = gmx_greatest_common_divisor(ir->expandedvals->nstexpanded, nstfep);
         }
         if (repl_ex_nst > 0)
         {
@@ -1167,6 +1168,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                                 | (bTemp ? CGLO_TEMPERATURE : 0)
                                 | (bPres ? CGLO_PRESSURE : 0)
                                 | (bPres ? CGLO_CONSTRAINT : 0)
+                                | (bStopCM ? CGLO_STOPCM : 0)
                                 | CGLO_SCALEEKIN
                                 );
                 /* explanation of above: