From: Berk Hess <hess@kth.se>
Date: Mon, 9 Mar 2015 14:45:46 +0000 (+0100)
Subject: Removed reduction of dH/dl without FE
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=7b3f64db6cd52035dfc02b7487dfc64a96e1c3ab;p=alexxy%2Fgromacs.git

Removed reduction of dH/dl without FE

Removed call to sum_dhdl when not doing free-energy calculations.
This call could take measurable time at high parallelization.

Refs #1694

Change-Id: I268ffea8ea008f20e192c7ce683ce8f6bee9e759
---

diff --git a/src/programs/mdrun/md.cpp b/src/programs/mdrun/md.cpp
index 6a92f66f7d..b58a184434 100644
--- a/src/programs/mdrun/md.cpp
+++ b/src/programs/mdrun/md.cpp
@@ -1234,7 +1234,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                 saved_conserved_quantity -= enerd->term[F_DISPCORR];
             }
             /* sum up the foreign energy and dhdl terms for vv.  currently done every step so that dhdl is correct in the .edr */
-            if (!bRerunMD)
+            if (ir->efep != efepNO && !bRerunMD)
             {
                 sum_dhdl(enerd, state->lambda, ir->fepvals);
             }
@@ -1552,7 +1552,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
         }
         /* TODO remove the brace above, once iteration is removed */
 
-        if (!bVV || bRerunMD)
+        if (ir->efep != efepNO && (!bVV || bRerunMD))
         {
             /* Sum up the foreign energy and dhdl terms for md and sd.
                Currently done every step so that dhdl is correct in the .edr */