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[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
026c1b6
..
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
@@
-525,7
+528,9
@@
c Variable time step algorithm.
ugamma_cache(i,ntwx_cache)=ugamma(i)
uscdiff_cache(i,ntwx_cache)=uscdiff(i)
enddo
ugamma_cache(i,ntwx_cache)=ugamma(i)
uscdiff_cache(i,ntwx_cache)=uscdiff(i)
enddo
-
+C print *,'przed returnbox'
+ call returnbox
+C call enerprint(remd_ene(0,i))
do i=1,nres*2
do j=1,3
c_cache(j,i,ntwx_cache)=c(j,i)
do i=1,nres*2
do j=1,3
c_cache(j,i,ntwx_cache)=c(j,i)
@@
-570,10
+575,10
@@
c Variable time step algorithm.
endif
open(irest2,file=rest2name,status='unknown')
write(irest2,*) totT,EK,potE,totE,t_bath
endif
open(irest2,file=rest2name,status='unknown')
write(irest2,*) totT,EK,potE,totE,t_bath
- do i=1,2*nres
+ do i=0,2*nres
write (irest2,'(3e15.5)') (d_t(j,i),j=1,3)
enddo
write (irest2,'(3e15.5)') (d_t(j,i),j=1,3)
enddo
- do i=1,2*nres
+ do i=0,2*nres
write (irest2,'(3e15.5)') (dc(j,i),j=1,3)
enddo
if(usampl) then
write (irest2,'(3e15.5)') (dc(j,i),j=1,3)
enddo
if(usampl) then
@@
-831,7
+836,7
@@
c & remd_t_bath(iex)
call rescale_weights(remd_t_bath(iex))
c write (iout,*) "0,i",remd_t_bath(iex)
call rescale_weights(remd_t_bath(iex))
c write (iout,*) "0,i",remd_t_bath(iex)
-c call enerprint(remd_ene(0,i))
+ call enerprint(remd_ene(0,i))
call sum_energy(remd_ene(0,i),.false.)
c write (iout,*) "ene_i_iex",remd_ene(0,i)
call sum_energy(remd_ene(0,i),.false.)
c write (iout,*) "ene_i_iex",remd_ene(0,i)
@@
-1230,8
+1235,8
@@
c-----------------------------------------------------------------------
include 'COMMON.SBRIDGE'
include 'COMMON.INTERACT'
include 'COMMON.SBRIDGE'
include 'COMMON.INTERACT'
- real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres),
- & d_restart2(3,2*maxres*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
@@
-1248,23
+1253,26
@@
c-----------------------------------------------------------------------
& t_restart1,5,mpi_real,king,CG_COMM,ierr)
& t_restart1,5,mpi_real,king,CG_COMM,ierr)
- do i=1,2*nres
+ do i=0,2*nres
do j=1,3
r_d(j,i)=d_t(j,i)
enddo
enddo
do j=1,3
r_d(j,i)=d_t(j,i)
enddo
enddo
- call mpi_gather(r_d,3*2*nres,mpi_real,
- & d_restart1,3*2*nres,mpi_real,king,
+ call mpi_gather(r_d,3*2*(nres+1),mpi_real,
+ & d_restart1,3*2*(nres+1),mpi_real,king,
& CG_COMM,ierr)
& CG_COMM,ierr)
-
- do i=1,2*nres
+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)
enddo
enddo
do j=1,3
r_d(j,i)=dc(j,i)
enddo
enddo
- call mpi_gather(r_d,3*2*nres,mpi_real,
- & d_restart2,3*2*nres,mpi_real,king,
+ call mpi_gather(r_d,3*2*(nres+1),mpi_real,
+ & d_restart2,3*2*(nres+1),mpi_real,king,
& CG_COMM,ierr)
if(me.eq.king) then
& CG_COMM,ierr)
if(me.eq.king) then
@@
-1293,16
+1301,18
@@
c-----------------------------------------------------------------------
enddo
do il=0,nodes-1
enddo
do il=0,nodes-1
- do i=1,2*nres
+ do i=0,2*nres
do j=1,3
do j=1,3
- call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+ call
+ & xdrffloat_(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
enddo
enddo
enddo
do il=0,nodes-1
enddo
enddo
enddo
do il=0,nodes-1
- do i=1,2*nres
+ do i=0,2*nres
do j=1,3
do j=1,3
- call xdrffloat_(ixdrf, d_restart2(j,i+2*nres*il), iret)
+ call
+ & xdrffloat_(ixdrf, d_restart2(j,i+2*(nres+1)*il), iret)
enddo
enddo
enddo
enddo
enddo
enddo
@@
-1353,16
+1363,18
@@
c-----------------------------------------------------------------------
enddo
do il=0,nodes-1
enddo
do il=0,nodes-1
- do i=1,2*nres
+ do i=0,2*nres
do j=1,3
do j=1,3
- call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret)
+ call
+ & xdrffloat(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
enddo
enddo
enddo
do il=0,nodes-1
enddo
enddo
enddo
do il=0,nodes-1
- do i=1,2*nres
+ do i=0,2*nres
do j=1,3
do j=1,3
- call xdrffloat(ixdrf, d_restart2(j,i+2*nres*il), iret)
+ call
+ & xdrffloat(ixdrf, d_restart2(j,i+2*(nres+1)*il), iret)
enddo
enddo
enddo
enddo
enddo
enddo
@@
-1629,7
+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*maxprocs),r_d(3,2*maxres),
+ 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)
@@
-1705,45
+1717,47
@@
c end debugging
if(me.eq.king)then
do il=0,nodes-1
if(me.eq.king)then
do il=0,nodes-1
- do i=1,2*nres
+ do i=0,2*nres
c read(irest2,'(3e15.5)')
c & (d_restart1(j,i+2*nres*il),j=1,3)
do j=1,3
#ifdef AIX
c read(irest2,'(3e15.5)')
c & (d_restart1(j,i+2*nres*il),j=1,3)
do j=1,3
#ifdef AIX
- call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+ call xdrffloat_(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
#else
#else
- call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret)
+ call xdrffloat(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
#endif
enddo
enddo
enddo
endif
#endif
enddo
enddo
enddo
endif
- call mpi_scatter(d_restart1,3*2*nres,mpi_real,
- & r_d,3*2*nres,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
enddo
if(me.eq.king)then
do il=0,nodes-1
do j=1,3
d_t(j,i)=r_d(j,i)
enddo
enddo
if(me.eq.king)then
do il=0,nodes-1
- do i=1,2*nres
+ do i=0,2*nres
c read(irest2,'(3e15.5)')
c & (d_restart1(j,i+2*nres*il),j=1,3)
do j=1,3
#ifdef AIX
c read(irest2,'(3e15.5)')
c & (d_restart1(j,i+2*nres*il),j=1,3)
do j=1,3
#ifdef AIX
- call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+ call
+ & xdrffloat_(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
#else
#else
- call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret)
+ call
+ & xdrffloat(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
#endif
enddo
enddo
enddo
endif
#endif
enddo
enddo
enddo
endif
- call mpi_scatter(d_restart1,3*2*nres,mpi_real,
- & r_d,3*2*nres,mpi_real,king,CG_COMM,ierr)
- do i=1,2*nres
+ 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=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
@@
-1814,7
+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
@@
-1839,31
+1853,31
@@
c & (d_restart1(j,i+2*nres*il),j=1,3)
if(me.eq.king)then
do il=0,nodes-1
if(me.eq.king)then
do il=0,nodes-1
- do i=1,2*nres
+ do i=0,2*nres
read(irest2,'(3e15.5)')
read(irest2,'(3e15.5)')
- & (d_restart1(j,i+2*nres*il),j=1,3)
+ & (d_restart1(j,i+2*(nres+1)*il),j=1,3)
enddo
enddo
endif
enddo
enddo
endif
- call mpi_scatter(d_restart1,3*2*nres,mpi_real,
- & r_d,3*2*nres,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
enddo
if(me.eq.king)then
do il=0,nodes-1
do j=1,3
d_t(j,i)=r_d(j,i)
enddo
enddo
if(me.eq.king)then
do il=0,nodes-1
- do i=1,2*nres
+ do i=0,2*nres
read(irest2,'(3e15.5)')
read(irest2,'(3e15.5)')
- & (d_restart1(j,i+2*nres*il),j=1,3)
+ & (d_restart1(j,i+2*(nres+1)*il),j=1,3)
enddo
enddo
endif
enddo
enddo
endif
- call mpi_scatter(d_restart1,3*2*nres,mpi_real,
- & r_d,3*2*nres,mpi_real,king,CG_COMM,ierr)
- do i=1,2*nres
+ 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=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
@@
-1871,4
+1885,4
@@
c & (d_restart1(j,i+2*nres*il),j=1,3)
if(me.eq.king) close(irest2)
return
end
if(me.eq.king) close(irest2)
return
end
-
+c------------------------------------------