From: Cezary Czaplewski Date: Tue, 21 Mar 2017 13:03:04 +0000 (+0100) Subject: compiler directive UNROLL(0) in eturn3 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=0ac3e213ddf0781a6f0d219678fe652ef72dbfe7;p=unres.git compiler directive UNROLL(0) in eturn3 necessary for correct gradient on Cray XC40 okeanos --- diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index 6fb9591..2e80cf1 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -4393,6 +4393,7 @@ C Derivatives in gamma(i+1) gel_loc_turn3(i+1)=gel_loc_turn3(i+1) & +0.5d0*(pizda(1,1)+pizda(2,2)) C Cartesian derivatives +!DIR$ UNROLL(0) do l=1,3 c ghalf1=0.5d0*agg(l,1) c ghalf2=0.5d0*agg(l,2) diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index efa39f2..ff669d4 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -3895,6 +3895,7 @@ C Derivatives in gamma(i+1) gel_loc_turn3(i+1)=gel_loc_turn3(i+1) & +0.5d0*(pizda(1,1)+pizda(2,2)) C Cartesian derivatives +!DIR$ UNROLL(0) do l=1,3 c ghalf1=0.5d0*agg(l,1) c ghalf2=0.5d0*agg(l,2)