Fixed initial temperature reporting
authorBerk Hess <hess@kth.se>
Wed, 29 Nov 2017 16:43:18 +0000 (17:43 +0100)
committerBerk Hess <hess@kth.se>
Mon, 4 Dec 2017 12:33:19 +0000 (13:33 +0100)
Fixes #2314

Change-Id: I13dec05ede9b4ad976c22b4910ee02256dcaac74

src/programs/mdrun/md.cpp

index 1f88f24d300f1343218c0286bbd42bd98ef7ed93..9604388c079c4816c219896a0d3b6edb17e2ee92 100644 (file)
@@ -721,6 +721,7 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
         if (bStopCM && cgloIteration == 0)
         {
             cglo_flags_iteration |= CGLO_STOPCM;
+            cglo_flags_iteration &= ~CGLO_TEMPERATURE;
         }
         compute_globals(fplog, gstat, cr, ir, fr, ekind, state, mdatoms, nrnb, vcm,
                         nullptr, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,