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compiler directive UNROLL(0) in eturn3
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Tue, 21 Mar 2017 13:03:04 +0000 (14:03 +0100)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Tue, 21 Mar 2017 13:03:04 +0000 (14:03 +0100)
necessary for correct gradient on Cray XC40 okeanos

source/unres/src_MD-M/energy_p_new_barrier.F patch | blob | history
source/unres/src_MD/energy_p_new_barrier.F patch | blob | history

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 (file)
--- 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 (file)
--- 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)
UNRESPACK 3.x