From d355d78dcd9297bc105e644cd405796d4176f821 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Tue, 22 May 2018 22:29:42 +0200 Subject: [PATCH] sc_move slower total energy that works for FGPROCS>1 --- source/unres/src_MD/sc_move.F | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) 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. -- 1.7.9.5