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cmake default -mcmodel=medium
[unres.git]
/
source
/
unres
/
src_MD-M
/
gradient_p.F
diff --git
a/source/unres/src_MD-M/gradient_p.F
b/source/unres/src_MD-M/gradient_p.F
index
7295d2e
..
d0709d2
100644
(file)
--- a/
source/unres/src_MD-M/gradient_p.F
+++ b/
source/unres/src_MD-M/gradient_p.F
@@
-271,6
+271,13
@@
c
time00=MPI_Wtime()
#endif
icg=1
time00=MPI_Wtime()
#endif
icg=1
+#ifdef DEBUG
+ write (iout,*) "Before sum_gradient"
+ do i=1,nres-1
+ write (iout,*) i," gradc ",(gradc(j,i,icg),j=1,3)
+ write (iout,*) i," gradx ",(gradx(j,i,icg),j=1,3)
+ enddo
+#endif
call sum_gradient
#ifdef TIMING
#endif
call sum_gradient
#ifdef TIMING
#endif
@@
-365,6
+372,8
@@
C
gel_loc_long(j,i)=0.0d0
ghpbc(j,i)=0.0D0
ghpbx(j,i)=0.0D0
gel_loc_long(j,i)=0.0d0
ghpbc(j,i)=0.0D0
ghpbx(j,i)=0.0D0
+ gsaxsc(j,i)=0.0D0
+ gsaxsx(j,i)=0.0D0
gcorr3_turn(j,i)=0.0d0
gcorr4_turn(j,i)=0.0d0
gradcorr(j,i)=0.0d0
gcorr3_turn(j,i)=0.0d0
gcorr4_turn(j,i)=0.0d0
gradcorr(j,i)=0.0d0