From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Tue, 22 May 2018 20:29:42 +0000 (+0200)
Subject: sc_move slower total energy that works for FGPROCS>1
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=d355d78dcd9297bc105e644cd405796d4176f821

sc_move slower total energy that works for FGPROCS>1
---

diff --git a/source/unres/src_MD/sc_move.F b/source/unres/src_MD/sc_move.F
index b6837fd..10a6f8b 100644
--- a/source/unres/src_MD/sc_move.F
+++ b/source/unres/src_MD/sc_move.F
@@ -539,11 +539,11 @@ c     Intercept NaNs in the coordinates, before calling etotal
       call zerograd
       call chainbuild
 cd    write (iout,*) 'ETOTAL called from FUNC'
-      call egb1(evdw)
-      call esc(escloc)
-      f=wsc*evdw+wscloc*escloc
-cd      call etotal(energia(0))
-cd      f=wsc*energia(1)+wscloc*energia(12)
+c1      call egb1(evdw)
+c1      call esc(escloc)
+c1      f=wsc*evdw+wscloc*escloc
+      call etotal(energia(0))
+      f=wsc*energia(1)+wscloc*energia(12)
 cd      print *,f,evdw,escloc,energia(0)
 C
 C Sum up the components of the Cartesian gradient.