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gfortran segmentation fault checkgrad cart src_MD-M
[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
effd955
..
b5ba82a
100644
(file)
--- a/
source/unres/src_MD-M/gradient_p.F
+++ b/
source/unres/src_MD-M/gradient_p.F
@@
-292,9
+292,11
@@
c If performing constraint dynamics, add the gradients of the constraint energy
do i=1,nres-3
gloc(i,icg)=gloc(i,icg)+dugamma(i)
enddo
do i=1,nres-3
gloc(i,icg)=gloc(i,icg)+dugamma(i)
enddo
+ write(iout,*) "TU JESTEM?"
do i=1,nres-2
gloc(nphi+i,icg)=gloc(nphi+i,icg)+dutheta(i)
enddo
do i=1,nres-2
gloc(nphi+i,icg)=gloc(nphi+i,icg)+dutheta(i)
enddo
+ write(iout,*) "TU JESTEM?"
endif
#ifdef TIMING
time01=MPI_Wtime()
endif
#ifdef TIMING
time01=MPI_Wtime()
@@
-345,6
+347,7
@@
C-------------------------------------------------------------------------
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.MD'
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.MD'
+ include 'COMMON.SCCOR'
C
C Initialize Cartesian-coordinate gradient
C
C
C Initialize Cartesian-coordinate gradient
C
@@
-380,6
+383,9
@@
C
gradx(j,i,icg)=0.0d0
gscloc(j,i)=0.0d0
gsclocx(j,i)=0.0d0
gradx(j,i,icg)=0.0d0
gscloc(j,i)=0.0d0
gsclocx(j,i)=0.0d0
+ do intertyp=1,3
+ gloc_sc(intertyp,i,icg)=0.0d0
+ enddo
enddo
enddo
C
enddo
enddo
C