Just a note for the google purposes. Be sure you do not modify your FDF file in
such a way
the dimensions of the DM file will change (MeshCutoff, lattice vectors, basis
set, etc.). I do not
think it would be too difficult to implement a STOP procedure. You could modify
siesta.F (in 2.0.2)
and add some proper code like this:
character(len=label_length+5) :: filstop
logical :: foundstop
filstop = ' '
filstop = paste( slabel, '.STOP' )
inquire (file=fname, exist=foundstop)
if(foundstop .and. IOnode) call die("Found STOP file. Exiting")
Of course, you would need decide whether the stop check is done after each SCF
or MD step and
then put the code in the proper place. There are probably more lines needed to
make it pretty.
You would recompile, and then touch an slabel.STOP file in the run directory.
Daniel J. Backlund
Texas Tech University - Physics
[email protected]
________________________________________
From: Bin Shao [[email protected]]
Sent: Thursday, July 22, 2010 7:49 PM
To: [email protected]
Subject: Re: [SIESTA-L] How to stop and continue the calculation?
Thank you for your reply.
I recheck the manual ant notice that flag DM.UseSaveDM to use the DM from the
last calculation.
It seems that siesta has not the function to stop the calcuation after the next
interation by creating a file like .stop, or before the interation, the program
will check whether there is file like .stop, if not, the calculation will
continue.
2010/7/23 Marcos Veríssimo Alves
<[email protected]<mailto:[email protected]>>
There are flags to use the data from the calculation which hasn't finished,
check the manual. One of them is UseSaveData, but you can control which files
you wish Siesta to use in continuation to an unfinished job.
Cheers,
Marcos
On Fri, Jul 23, 2010 at 12:49 AM, Bin Shao
<[email protected]<mailto:[email protected]>> wrote:
Dear all users,
I'm a new user of siesta 2.0.2. I'd like to ask how to stop and continue the
calculation, for I submitted a job to a cluster and it hasn't finished in the
request time.
Thank you in advanced!
Best,
--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: [email protected]<mailto:[email protected]>
--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: [email protected]<mailto:[email protected]>
