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printmat added to cmake
[unres.git]
/
source
/
unres
/
src_MD
/
gradient_p.F
diff --git
a/source/unres/src_MD/gradient_p.F
b/source/unres/src_MD/gradient_p.F
index
8606ba4
..
a29f83a
100644
(file)
--- a/
source/unres/src_MD/gradient_p.F
+++ b/
source/unres/src_MD/gradient_p.F
@@
-318,15
+318,15
@@
c If performing constraint dynamics, add the gradients of the constraint energy
write (iout,*) i,(duscdiffx(j,i),j=1,3)
enddo
#endif
write (iout,*) i,(duscdiffx(j,i),j=1,3)
enddo
#endif
-c if(usampl.and.totT.gt.eq_time) then
- if(usampl.and.totT.gt.eq_time .or. constr_homology.gt.0) then
+ if(usampl.and.totT.gt.eq_time) then
+c if(usampl.and.totT.gt.eq_time .or. constr_homology.gt.0) then
c
c Setting suited bounds for HM restrs
c
do i=1,nct
do j=1,3
c
c Setting suited bounds for HM restrs
c
do i=1,nct
do j=1,3
- gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)+duscdiff(j,i)
- gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)+duscdiffx(j,i)
+ gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)
+ gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)
enddo
#ifdef DEBUG
write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
enddo
#ifdef DEBUG
write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
@@
-428,6
+428,12
@@
C
do intertyp=1,3
gloc_sc(intertyp,i,icg)=0.0d0
enddo
do intertyp=1,3
gloc_sc(intertyp,i,icg)=0.0d0
enddo
+#ifndef DFA
+ gdfad(j,i)=0.0d0
+ gdfat(j,i)=0.0d0
+ gdfan(j,i)=0.0d0
+ gdfab(j,i)=0.0d0
+#endif
enddo
enddo
c
enddo
enddo
c