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critical change for outer field potential -debug off
[unres.git]
/
source
/
unres
/
src_MD-M
/
MREMD.F
diff --git
a/source/unres/src_MD-M/MREMD.F
b/source/unres/src_MD-M/MREMD.F
index
7a72b17
..
fd83ca0
100644
(file)
--- a/
source/unres/src_MD-M/MREMD.F
+++ b/
source/unres/src_MD-M/MREMD.F
@@
-304,8
+304,11
@@
c------------------------------------------------
#endif
c Determine the inverse of the inertia matrix.
call setup_MD_matrices
#endif
c Determine the inverse of the inertia matrix.
call setup_MD_matrices
+ write(iout,*), "TU", dc(1,0)
c Initialize MD
call init_MD
c Initialize MD
call init_MD
+ write(iout,*), "TU2", dc(1,0)
+
if (rest) then
if (me.eq.king .or. .not. out1file)
& write (iout,'(a60,f10.5)') "REMD restart Temperature:",t_bath
if (rest) then
if (me.eq.king .or. .not. out1file)
& write (iout,'(a60,f10.5)') "REMD restart Temperature:",t_bath
@@
-1232,8
+1235,8
@@
c-----------------------------------------------------------------------
include 'COMMON.SBRIDGE'
include 'COMMON.INTERACT'
include 'COMMON.SBRIDGE'
include 'COMMON.INTERACT'
- real d_restart1(3,2*(maxres+1)*maxprocs),r_d(3,2*(maxres+1)),
- & d_restart2(3,2*(maxres+1)*maxprocs)
+ real d_restart1(3,0:2*(maxres)*maxprocs),r_d(3,0:2*maxres),
+ & d_restart2(3,0:2*(maxres)*maxprocs)
real t5_restart1(5)
integer iret,itmp
integer*2 i_index
real t5_restart1(5)
integer iret,itmp
integer*2 i_index
@@
-1259,7
+1262,10
@@
c-----------------------------------------------------------------------
& d_restart1,3*2*(nres+1),mpi_real,king,
& CG_COMM,ierr)
& d_restart1,3*2*(nres+1),mpi_real,king,
& CG_COMM,ierr)
-
+C write (*,*) dc(j,0),"TU3"
+ do j=1,3
+ dc(j,0)=c(j,1)
+ enddo
do i=0,2*nres
do j=1,3
r_d(j,i)=dc(j,i)
do i=0,2*nres
do j=1,3
r_d(j,i)=dc(j,i)
@@
-1635,7
+1641,7
@@
c end debugging
include 'COMMON.CHAIN'
include 'COMMON.SBRIDGE'
include 'COMMON.INTERACT'
include 'COMMON.CHAIN'
include 'COMMON.SBRIDGE'
include 'COMMON.INTERACT'
- real d_restart1(3,2*(maxres+1)*maxprocs),r_d(3,2*(maxres+1)),
+ real d_restart1(3,0:2*(maxres)*maxprocs),r_d(3,0:2*(maxres)),
& t5_restart1(5)
integer*2 i_index
& (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
& t5_restart1(5)
integer*2 i_index
& (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
@@
-1822,7
+1828,7
@@
c & (d_restart1(j,i+2*nres*il),j=1,3)
include 'COMMON.CHAIN'
include 'COMMON.SBRIDGE'
include 'COMMON.INTERACT'
include 'COMMON.CHAIN'
include 'COMMON.SBRIDGE'
include 'COMMON.INTERACT'
- real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres),
+ real d_restart1(3,0:2*maxres*maxprocs),r_d(3,0:2*maxres),
& t5_restart1(5)
common /przechowalnia/ d_restart1
if(me.eq.king)then
& t5_restart1(5)
common /przechowalnia/ d_restart1
if(me.eq.king)then
@@
-1856,7
+1862,7
@@
c & (d_restart1(j,i+2*nres*il),j=1,3)
call mpi_scatter(d_restart1,3*2*(nres+1),mpi_real,
& r_d,3*2*(nres+1),mpi_real,king,CG_COMM,ierr)
call mpi_scatter(d_restart1,3*2*(nres+1),mpi_real,
& r_d,3*2*(nres+1),mpi_real,king,CG_COMM,ierr)
- do i=1,2*nres
+ do i=0,2*nres
do j=1,3
d_t(j,i)=r_d(j,i)
enddo
do j=1,3
d_t(j,i)=r_d(j,i)
enddo
@@
-1871,7
+1877,7
@@
c & (d_restart1(j,i+2*nres*il),j=1,3)
endif
call mpi_scatter(d_restart1,3*2*(nres+1),mpi_real,
& r_d,3*2*(nres+1),mpi_real,king,CG_COMM,ierr)
endif
call mpi_scatter(d_restart1,3*2*(nres+1),mpi_real,
& r_d,3*2*(nres+1),mpi_real,king,CG_COMM,ierr)
- do i=1,2*nres
+ do i=0,2*nres
do j=1,3
dc(j,i)=r_d(j,i)
enddo
do j=1,3
dc(j,i)=r_d(j,i)
enddo