Merge branch release-4-6 into release-5-0
authorMark Abraham <mark.j.abraham@gmail.com>
Tue, 13 Oct 2015 14:43:26 +0000 (16:43 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 13 Oct 2015 14:44:14 +0000 (16:44 +0200)
Change-Id: I7c730d296a7ee100cc8dd697a53f6ce3d7068614

src/programs/mdrun/md.c

index 367179241f321d34ad7298923ec8e3296b1a9b9c..0b12964ea5f7b09e4cf241c335e3256ed8378d8e 100644 (file)
@@ -541,7 +541,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
     nstfep = ir->fepvals->nstdhdl;
     if (ir->bExpanded)
     {
-        nstfep = gmx_greatest_common_divisor(ir->fepvals->nstdhdl, nstfep);
+        nstfep = gmx_greatest_common_divisor(ir->expandedvals->nstexpanded, nstfep);
     }
     if (repl_ex_nst > 0)
     {
@@ -1230,6 +1230,7 @@ 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)
                                     | ((iterate.bIterationActive) ? CGLO_ITERATE : 0)
                                     | (bFirstIterate ? CGLO_FIRSTITERATE : 0)
                                     | CGLO_SCALEEKIN