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Dzialajacy INTERTYP=1 i INTERTYP=2
[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
375fcf4
..
7fec1e8
100644
(file)
--- a/
source/unres/src_MD/gradient_p.F
+++ b/
source/unres/src_MD/gradient_p.F
@@
-8,6
+8,7
@@
include 'COMMON.FFIELD'
include 'COMMON.MD'
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
include 'COMMON.MD'
include 'COMMON.IOUNITS'
+ include 'COMMON.SCCOR'
external ufparm
integer uiparm(1)
double precision urparm(1)
external ufparm
integer uiparm(1)
double precision urparm(1)
@@
-263,10
+264,15
@@
C-------------------------------------------------------------------------
include 'COMMON.MD'
include 'COMMON.IOUNITS'
include 'COMMON.TIME1'
include 'COMMON.MD'
include 'COMMON.IOUNITS'
include 'COMMON.TIME1'
+ include 'COMMON.SCCOR'
c
c This subrouting calculates total Cartesian coordinate gradient.
c The subroutine chainbuild_cart and energy MUST be called beforehand.
c
c
c This subrouting calculates total Cartesian coordinate gradient.
c The subroutine chainbuild_cart and energy MUST be called beforehand.
c
+c do i=1,nres
+c write (iout,*) "przed sum_grad", gloc_sc(1,i,icg),gloc(i,icg)
+c enddo
+
#ifdef TIMING
time00=MPI_Wtime()
#endif
#ifdef TIMING
time00=MPI_Wtime()
#endif
@@
-274,6
+280,9
@@
c
call sum_gradient
#ifdef TIMING
#endif
call sum_gradient
#ifdef TIMING
#endif
+c do i=1,nres
+c write (iout,*) "checkgrad", gloc_sc(1,i,icg),gloc(i,icg)
+c enddo
cd write (iout,*) "After sum_gradient"
cd do i=1,nres-1
cd write (iout,*) i," gradc ",(gradc(j,i,icg),j=1,3)
cd write (iout,*) "After sum_gradient"
cd do i=1,nres-1
cd write (iout,*) i," gradc ",(gradc(j,i,icg),j=1,3)
@@
-337,6
+346,7
@@
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
@@
-374,6
+384,9
@@
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