2 use geometry_data, only: nfrag
3 use energy_data, only: nss,uconst_back
6 real(kind=4) :: coord(3,2000)
7 real(kind=4) :: prec,time,potE,uconst,t_bath,qfrag(100)
8 integer :: ihpb(100),jhpb(100)
9 character(len=80) :: arg,ctime_start,&!=(/"0"/),&
10 ctime_end,&!=(/"1000000000"/),&
12 real(kind=8) :: time_start,time_end
13 integer :: i,j,k,kk,licz,isize,freq
17 ctime_end="1000000000"
20 if (iargc().eq.0) stop
21 if (iargc().gt.1) then
22 call getarg(2,ctime_start)
23 read (ctime_start,*) time_start
27 if (iargc().gt.2) then
28 call getarg(3,ctime_end)
29 read (ctime_end,*) time_end
33 if (iargc().gt.3) then
40 call xdrfopen(ixdrf,arg, "r", iret)
44 call xdrffloat(ixdrf, time, iret)
45 ! print *,"time",time," iret",iret
48 call xdrffloat(ixdrf, potE, iret)
49 call xdrffloat(ixdrf, uconst, iret)
50 ! print *,"potE",potE," uconst",uconst
52 call xdrffloat(ixdrf, uconst_back, iret)
54 ! print *,"uconst_back",uconst_back
55 call xdrffloat(ixdrf, t_bath, iret)
56 ! print *,"t_bath",t_bath
57 call xdrfint(ixdrf, nss, iret)
59 call xdrfint(ixdrf, ihpb(j), iret)
60 call xdrfint(ixdrf, jhpb(j), iret)
63 call xdrfint(ixdrf, nfrag, iret)
65 call xdrffloat(ixdrf, qfrag(i), iret)
70 call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
73 ! print *,licz,time_start,time_end,freq,mod(licz,freq)
74 if (licz.gt.time_end) exit
75 if (licz.ge.time_start .and. mod(licz,freq).eq.0) then
76 write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
77 write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
78 write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
79 write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)