13 NCON=ICON-1
#endif
- call flush(iout)
+c call flush(iout)
jj_old=1
open (icbase,file=bprotfiles,status="unknown",
& form="unformatted",access="direct",recl=lenrec)
if (iret.eq.0) then
write (iout,*) "Error: coordinate file ",
& intinname(:ilen(intinname))," does not exist."
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
#ifdef MPI
call MPI_ABORT(MPI_COMM_WORLD,IERROR,ERRCODE)
#endif
endif
else
write (iout,*) "Error: coordinate format not specified"
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
#ifdef MPI
call MPI_ABORT(MPI_COMM_WORLD,IERROR,ERRCODE)
#else
#endif
endif
-#define DEBUG
#ifdef DEBUG
write (iout,*) "Opening file ",intinname(:ilen(intinname))
write (iout,*) "lenrec",lenrec_in
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
#endif
-#undef DEBUG
c write (iout,*) "maxconf",maxconf
i=0
do while (.true.)
call xdrfint_(ixdrf, nss, iret)
if (iret.eq.0) goto 101
do j=1,nss
- call xdrfint_(ixdrf, ihpb(j), iret)
- if (iret.eq.0) goto 101
- call xdrfint_(ixdrf, jhpb(j), iret)
- if (iret.eq.0) goto 101
+cc if (dyn_ss) then
+cc call xdrfint_(ixdrf, idssb(j), iret)
+cc if (iret.eq.0) goto 101
+cc call xdrfint_(ixdrf, jdssb(j), iret)
+cc if (iret.eq.0) goto 101
+cc idssb(j)=idssb(j)-nres
+cc jdssb(j)=jdssb(j)-nres
+cc else
+ call xdrfint_(ixdrf, ihpb(j), iret)
+ if (iret.eq.0) goto 101
+ call xdrfint_(ixdrf, jhpb(j), iret)
+ if (iret.eq.0) goto 101
+cc endif
enddo
call xdrffloat_(ixdrf,reini,iret)
if (iret.eq.0) goto 101
call xdrfint(ixdrf, nss, iret)
c write (iout,*) "iret",iret
c write (iout,*) "nss",nss
- call flush(iout)
+c call flush(iout)
if (iret.eq.0) goto 101
do k=1,nss
- call xdrfint(ixdrf, ihpb(k), iret)
- if (iret.eq.0) goto 101
- call xdrfint(ixdrf, jhpb(k), iret)
- if (iret.eq.0) goto 101
+cc if (dyn_ss) then
+cc call xdrfint(ixdrf, idssb(k), iret)
+cc if (iret.eq.0) goto 101
+cc call xdrfint(ixdrf, jdssb(k), iret)
+cc if (iret.eq.0) goto 101
+cc idssb(k)=idssb(k)-nres
+cc jdssb(k)=jdssb(k)-nres
+cc write(iout,*) "TUTU", idssb(k),jdssb(k)
+cc else
+ call xdrfint(ixdrf, ihpb(k), iret)
+ if (iret.eq.0) goto 101
+ call xdrfint(ixdrf, jhpb(k), iret)
+ if (iret.eq.0) goto 101
+cc endif
enddo
call xdrffloat(ixdrf,reini,iret)
if (iret.eq.0) goto 101
if (iret.eq.0) goto 101
#endif
energy(jj+1)=reini
- entfac(jj+1)=refree
+cc write(iout,*) 'reini=', reini, jj+1
+ entfac(jj+1)=dble(refree)
+cc write(iout,*) 'refree=', refree,jj+1
rmstb(jj+1)=rmsdev
do k=1,nres
do l=1,3
write (iout,*) "Conformation",jjj+1,jj+1
write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
#endif
call add_new_cconf(jjj,jj,jj_old,icount,Next)
enddo
write (iout,'(8i10)') i,ntot_all(i)
enddo
write (iout,*) "Calculation terminated."
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
return1
endif
return
#endif
1111 write(iout,*) "Error opening coordinate file ",
& intinname(:ilen(intinname))
+#ifdef AIX
+ call flush_(iout)
+#else
call flush(iout)
+#endif
return1
end
c------------------------------------------------------------------------------
c Master sends the portion of conformations that have been read in to the neighbor
#ifdef DEBUG
write (iout,*) "Processor",me," entered WRITE_AND_SEND_CONF"
+#ifdef AIX
+ call flush_(iout)
+#else
call flush(iout)
#endif
+#endif
call MPI_Send(icount,1,MPI_INTEGER,Next,570,MPI_COMM_WORLD,IERROR)
call MPI_Send(nss_all(1),icount,MPI_INTEGER,
& Next,571,MPI_COMM_WORLD,IERROR)
icount=1
#ifdef DEBUG
write (iout,*) "Processor",me," entered RECEIVE_AND_PASS_CONF"
+#ifdef AIX
+ call flush_(iout)
+#else
call flush(iout)
#endif
+#endif
do while (icount.gt.0)
call MPI_Recv(icount,1,MPI_INTEGER,Previous,570,MPI_COMM_WORLD,
& STATUS,IERROR)
inquire(unit=icbase,name=nam,recl=len,form=form,access=acc)
write (iout,*) "len=",len," form=",form," acc=",acc
write (iout,*) "nam=",nam
+#ifdef AIX
+ call flush_(iout)
+#else
call flush(iout)
#endif
+#endif
do ii=istart_conf,iend_conf
ij = ii - istart_conf + 1
iii=list_conf(ii)
#ifdef DEBUG
write (iout,*) "Reading binary file, record",iii," ii",ii
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
#endif
+ if (dyn_ss) then
+ read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
+ & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
+c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
+ & entfac(ii),rmstb(ii)
+ else
read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
& ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
& nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
& entfac(ii),rmstb(ii)
+ endif
#ifdef DEBUG
write (iout,*) ii,iii,ij,entfac(ii)
write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
write (iout,'(2e15.5)') entfac(ij)
write (iout,'(16i5)') nss_all(ij),(ihpb_all(i,ij),
& jhpb_all(i,ij),i=1,nss)
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
#endif
enddo
return
inquire(unit=unit_out,name=nam,recl=len,form=form,access=acc)
write (iout,*) "len=",len," form=",form," acc=",acc
write (iout,*) "nam=",nam
+#ifdef AIX
+ call flush_(iout)
+#else
call flush(iout)
#endif
+#endif
do ii=istart_conf,iend_conf
iii=list_conf(ii)
ij = ii - istart_conf + 1
#ifdef DEBUG
write (iout,*) "Writing binary file, record",iii," ii",ii
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
#endif
+#endif
+ if (dyn_ss) then
+ write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
+ & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
+c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij))
+ & entfac(ii),rmstb(ii)
+ else
write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
& ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
& nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)),
& entfac(ii),rmstb(ii)
+ endif
#ifdef DEBUG
write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres,
write (iout,'(2e15.5)') entfac(ij)
write (iout,'(16i5)') nss_all(ij),(ihpb(i,ij),jhpb(i,ij),i=1,
& nss_all(ij))
- call flush(iout)
+#ifdef AIX
+ call flush_(iout)
+#else
+ call flush(iout)
+#endif
#endif
enddo
return