real coord(3,1000) real prec,time,potE,uconst,t_bath,qfrag(100) integer ihpb(100),jhpb(100),iset character*80 arg print *,"start" call getarg(1,arg) print *,arg #ifdef BLUEGENE call xdrfopen_(ixdrf,arg, "r", iret) do while(.true.) call xdrffloat_(ixdrf, time, iret) if(iret.eq.0) goto 10 call xdrffloat_(ixdrf, potE, iret) call xdrffloat_(ixdrf, uconst, iret) call xdrffloat_(ixdrf, t_bath, iret) call xdrfint_(ixdrf, nss, iret) do j=1,nss call xdrfint_(ixdrf, ihpb(j), iret) call xdrfint_(ixdrf, jhpb(j), iret) enddo call xdrfint_(ixdrf, nfrag, iret) call xdrfint_(ixdrf, iset, iret) do i=1,nfrag call xdrffloat_(ixdrf, qfrag(i), iret) enddo prec=10000.0 isize=0 call xdrf3dfcoord_(ixdrf, coord, isize, prec, iret) #else call xdrfopen(ixdrf,arg, "r", iret) do while(.true.) call xdrffloat(ixdrf, time, iret) if(iret.eq.0) goto 10 call xdrffloat(ixdrf, potE, iret) call xdrffloat(ixdrf, uconst, iret) call xdrffloat(ixdrf, t_bath, iret) call xdrfint(ixdrf, nss, iret) do j=1,nss call xdrfint(ixdrf, ihpb(j), iret) call xdrfint(ixdrf, jhpb(j), iret) enddo call xdrfint(ixdrf, nfrag, iret) call xdrfint(ixdrf, iset, iret) do i=1,nfrag call xdrffloat(ixdrf, qfrag(i), iret) enddo prec=10000.0 isize=0 call xdrf3dfcoord(ixdrf, coord, isize, prec, iret) #endif write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss) write (*,'(i4)') iset write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag) write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize) enddo 10 continue end