Merge branch release-2016

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

diff --git a/src/programs/mdrun/md.cpp b/src/programs/mdrun/md.cpp
index d6046d5b7885cfa4087563e5077f19a4b737c65b..66feead51ee8ed5d9397cc1846ec64c53e67b8b8 100644 (file)
--- a/src/programs/mdrun/md.cpp
+++ b/src/programs/mdrun/md.cpp
@@ -628,11 +628,6 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
             copy_mat(ekind->tcstat[i].ekinh, ekind->tcstat[i].ekinh_old);
         }
     }
-    if (ir->eI != eiVV)
-    {
-        enerd->term[F_TEMP] *= 2; /* result of averages being done over previous and current step,
-                                     and there is no previous step */
-    }
 
     /* need to make an initiation call to get the Trotter variables set, as well as other constants for non-trotter
        temperature control */
@@ -640,16 +635,28 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
 
     if (MASTER(cr))
     {
-        if (constr && !ir->bContinuation && ir->eConstrAlg == econtLINCS)
-        {
-            fprintf(fplog,
-                    "RMS relative constraint deviation after constraining: %.2e\n",
-                    constr_rmsd(constr));
-        }
-        if (EI_STATE_VELOCITY(ir->eI))
+        if (!ir->bContinuation)
         {
-            fprintf(fplog, "Initial temperature: %g K\n", enerd->term[F_TEMP]);
+            if (constr && ir->eConstrAlg == econtLINCS)
+            {
+                fprintf(fplog,
+                        "RMS relative constraint deviation after constraining: %.2e\n",
+                        constr_rmsd(constr));
+            }
+            if (EI_STATE_VELOCITY(ir->eI))
+            {
+                real temp = enerd->term[F_TEMP];
+                if (ir->eI != eiVV)
+                {
+                    /* Result of Ekin averaged over velocities of -half
+                     * and +half step, while we only have -half step here.
+                     */
+                    temp *= 2;
+                }
+                fprintf(fplog, "Initial temperature: %g K\n", temp);
+            }
         }
+
         if (bRerunMD)
         {
             fprintf(stderr, "starting md rerun '%s', reading coordinates from"