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)
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)
cd write(iout,*) "i=",i,i_temp,i_mult,i_iset,i_mset
- i_dir=iran_num(1,3)
+ i_dir=iran_num(1,3)
cd write(iout,*) "i_dir=",i_dir
if(i_dir.eq.1 .and. remd_m(i_temp+1).gt.0 )then
stdfp=dsqrt(2*Rb*t_bath/d_time)
do i=1,ntyp
stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
- enddo
+ enddo
cde write(iout,*) 'REMD after',me,t_bath
time08=MPI_WTIME()
call xdrffloat_(ixdrf, real(t_restart1(4,il)), iret)
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
- call xdrfint_(ixdrf, ihpb(j), iret)
- call xdrfint_(ixdrf, jhpb(j), iret)
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
+ call xdrfint_(ixdrf, ihpb(j), iret)
+ call xdrfint_(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
call xdrfint_(ixdrf, iset_restart1(il), iret)
call xdrffloat(ixdrf, real(t_restart1(4,il)), iret)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
- call xdrfint(ixdrf, ihpb(j), iret)
- call xdrfint(ixdrf, jhpb(j), iret)
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
+ call xdrfint(ixdrf, ihpb(j), iret)
+ call xdrfint(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
call xdrfint(ixdrf, iset_restart1(il), iret)
if(me.eq.king) close(irest2)
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,k)=c(j,k)+nojumpval*boxxsize
- c(j,k+nres)=c(j,k+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,k)=c(j,k)+nojumpval*boxxsize
- c(j,k+nres)=c(j,k+nres)+nojumpval*boxxsize
- enddo
-
- do i=1,nres
- write(*,*) 'after no jump', i,j,c(j,i)
- 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,k)=c(j,k)+nojumpval*boxysize
- c(j,k+nres)=c(j,k+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,k)=c(j,k)+nojumpval*boxysize
- c(j,k+nres)=c(j,k+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,k)=c(j,k)+nojumpval*boxzsize
- c(j,k+nres)=c(j,k+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,k)=c(j,k)+nojumpval*boxzsize
- c(j,k+nres)=c(j,k+nres)+nojumpval*boxzsize
- enddo
-
- return
- end
projects / unres.git / blobdiff