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
- do i=1,2*nres
+ do i=0,2*nres
write (irest2,'(3e15.5)') (dc(j,i),j=1,3)
enddo
if(usampl) then
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(3,2*(maxres+1)*maxprocs),r_d(3,2*(maxres+1)),
+ & d_restart2(3,2*(maxres+1)*maxprocs)
real t5_restart1(5)
integer iret,itmp
integer*2 i_index
& 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
- 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)
- do i=1,2*nres
+ do i=0,2*nres
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
enddo
do il=0,nodes-1
- do i=1,2*nres
+ do i=0,2*nres
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
- do i=1,2*nres
+ do i=0,2*nres
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
do il=0,nodes-1
- do i=1,2*nres
+ do i=0,2*nres
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
- do i=1,2*nres
+ do i=0,2*nres
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
include 'COMMON.CHAIN'
include 'COMMON.SBRIDGE'
include 'COMMON.INTERACT'
- real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres),
+ real d_restart1(3,2*(maxres+1)*maxprocs),r_d(3,2*(maxres+1)),
& t5_restart1(5)
integer*2 i_index
& (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200)
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
- call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+ call xdrffloat_(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
#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
- 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 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
- call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret)
+ call
+ & xdrffloat_(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret)
#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
- 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
if(me.eq.king)then
do il=0,nodes-1
- do i=1,2*nres
+ do i=0,2*nres
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
- 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 j=1,3
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)')
- & (d_restart1(j,i+2*nres*il),j=1,3)
+ & (d_restart1(j,i+2*(nres+1)*il),j=1,3)
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 j=1,3
dc(j,i)=r_d(j,i)