Dear Surjeet Chandel，
A modification was made to my last reply.
Modification of line 96 and 97 may not work.
You'd better try to change line 52
logical, save :: formtt = .false.
to
logical, save :: formtt = .true.
This is more reliable.
In addition, even if the .MD file is an unformatted file, the position and
velocity is output to the standard file following 'istep, xa, va :' just above
the beginning of a new step.
Hope it helps.
Guangping
2011-10-25
Guangping Zhang
发件人: "Guangping Zhang" <[email protected]>
发送时间: 2011-10-25 16:05
主 题: Re: [SIESTA-L] problem in reading .MD file
收件人: "[email protected]" <[email protected]>
First, Marcos has suggest you three ways to do. The following can be regard as
the second method.
The direct way to achive your goal I think is to modify the source code which
in the manual and Marcos suggest.
A direct modification of the subroutine iomd.f resides in Src may be help.
You can try to change the line 96 and 97
open(iupos,file=fnpos,form='unformatted',status='unknown',
$ position="append")
to
open(iupos,file=fnpos,form='formatted',status='unknown',
$ position="append")
Then the .MD file will be a ASCII formatted huam readable file.
Hope helps.
Guangping
2011-10-25
Guangping Zhang
发件人: Surjeet Chandel <[email protected]>
发送时间: 2011-10-25 15:26
主 题: [SIESTA-L] problem in reading .MD file
收件人: [email protected]
抄 送: [email protected]
dear sir,
with the help of the file which you have sent me i am able to read only
position and not velocity. In fact I want both position and velocity for every
time step which are sitting in .MD file.I am pursuing for the calculation of
g(r).The code you have sent me is able to extract only positions and not
velocities from .MD file. But documentation of SIESTA says that .MD file
contains both positions and velocities. So kindly suggest me.
Best regards
Thanks
Surjeet Chandel
Himachal Pradesh University
Shimla.
