licz=0
do while(.true.)
call xdrffloat(ixdrf, time, iret)
-c print *,"time",time," iret",iret
+ print *,"time",time," iret",iret
if(iret.eq.0) exit
kk = kk + 1
call xdrffloat(ixdrf, potE, iret)
call xdrffloat(ixdrf, uconst, iret)
-c print *,"potE",potE," uconst",uconst
+ print *,"potE",potE," uconst",uconst
#ifdef NEWUNRES
call xdrffloat(ixdrf, uconst_back, iret)
#endif
c print *,"uconst_back",uconst_back
call xdrffloat(ixdrf, t_bath, iret)
-c print *,"t_bath",t_bath
+ print *,"t_bath",t_bath
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
enddo
-c print *,"nss",nss
+ print *,"nss",nss,(ihpb(j),jhpb(j),j=1,nss)
call xdrfint(ixdrf, nfrag, iret)
+ call xdrfint(ixdrf, iset, iret)
+ print *,"nfrag",nfrag,"iset",iset
do i=1,nfrag
call xdrffloat(ixdrf, qfrag(i), iret)
enddo
isize=0
call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
-
+
+ print *,"isize",isize,"iret",iret
licz=licz+1
-c print *,licz,time_start,time_end,freq,mod(licz,freq)
+ print *,licz,time_start,time_end,freq,mod(licz,freq)
if (licz.gt.time_end) exit
if (licz.ge.time_start .and. mod(licz,freq).eq.0) then
write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath