From: Mark Abraham <mark.j.abraham@gmail.com>
Date: Tue, 7 Jul 2015 12:30:51 +0000 (+0200)
Subject: Fix grompp .edr IO estimate for free-energy calcs
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?p=alexxy%2Fgromacs.git;a=commitdiff_plain;h=b6cb6da9ffb632cf561fa964039cf37e5871f1bf

Fix grompp .edr IO estimate for free-energy calcs

This has been wrong since it was introduced in c7a82654f. It doesn't
really matter, except that the variable is unused and converting to
C++ complains about it.

Change-Id: I8e13a07e2680cfe5b69fac170d500b235a5ba113
---

diff --git a/src/gromacs/gmxpreprocess/compute_io.c b/src/gromacs/gmxpreprocess/compute_io.c
index 52b62a1047..cc74576b8c 100644
--- a/src/gromacs/gmxpreprocess/compute_io.c
+++ b/src/gromacs/gmxpreprocess/compute_io.c
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2012,2014, by the GROMACS development team, led by
+ * Copyright (c) 2012,2014,2015, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -131,7 +131,7 @@ double compute_io(t_inputrec *ir, int natoms, gmx_groups_t *groups,
                     ndh_tot += 1;
                 }
                 /* as data blocks: 1 real per dH point */
-                cio += div_nsteps(nsteps, ir->fepvals->nstdhdl)*(ndh+ndhdl)*sizeof(real);
+                cio += div_nsteps(nsteps, ir->fepvals->nstdhdl)*ndh_tot*sizeof(real);
             }
             else
             {