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)
return
end
c------------------------------------------
- subroutine returnbox
- include 'DIMENSIONS'
- include 'mpif.h'
- include 'COMMON.CONTROL'
- include 'COMMON.VAR'
- include 'COMMON.MD'
-#ifndef LANG0
- include 'COMMON.LANGEVIN'
-#else
- include 'COMMON.LANGEVIN.lang0'
-#endif
- include 'COMMON.CHAIN'
- include 'COMMON.DERIV'
- include 'COMMON.GEO'
- include 'COMMON.LOCAL'
- include 'COMMON.INTERACT'
- include 'COMMON.IOUNITS'
- include 'COMMON.NAMES'
- include 'COMMON.TIME1'
- include 'COMMON.REMD'
- include 'COMMON.SETUP'
- include 'COMMON.MUCA'
- include 'COMMON.HAIRPIN'
- j=1
- chain_beg=1
-C do i=1,nres
-C write(*,*) 'initial', i,j,c(j,i)
-C enddo
- do i=1,nres-1
- if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxxsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxxsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
- enddo
- endif
- chain_beg=i+1
- allareout=1
- else
- if (int(c(j,i)/boxxsize).eq.0) allareout=0
- endif
- enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxxsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxxsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
- enddo
- endif
-C NO JUMP
-C do i=1,nres
-C write(*,*) 'befor no jump', i,j,c(j,i)
-C enddo
- nojumpval=0
- do i=2,nres
- if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
-C print *,'diff', difference
- if (difference.gt.boxxsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxxsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
- enddo
- nojumpval=0
- do i=2,nres
- if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxxsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxxsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
- enddo
-
-C do i=1,nres
-C write(*,*) 'after no jump', i,j,c(j,i)
-C enddo
-
-C NOW Y dimension
- j=2
- chain_beg=1
- do i=1,nres-1
- if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxysize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxysize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
- enddo
- endif
- chain_beg=i+1
- allareout=1
- else
- if (int(c(j,i)/boxysize).eq.0) allareout=0
- endif
- enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxysize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxysize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
- enddo
- endif
- nojumpval=0
- do i=2,nres
- if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxysize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxysize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
- enddo
- nojumpval=0
- do i=2,nres
- if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxysize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxysize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
- enddo
-
- j=3
- chain_beg=1
- do i=1,nres-1
- if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxysize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxzsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
- enddo
- endif
- chain_beg=i+1
- allareout=1
- else
- if (int(c(j,i)/boxzsize).eq.0) allareout=0
- endif
- enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxzsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxzsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
- enddo
- endif
- nojumpval=0
- do i=2,nres
- if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.(boxzsize/2.0)) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxzsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
- enddo
- nojumpval=0
- do i=2,nres
- if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxzsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxzsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
- enddo
-
- return
- end
projects / unres.git / blobdiff