The ABINIT Users Mailing List ( CLOSED )

[Yajie Lei <yajielei@gwu.edu>]

Dear Dr. Gonze,

Thank you so much for your kind instructions. I could now restart with 
the *_DS1_WFK and *_DS2_WFQ files by setting irdwfk=1 and irdwfq=1. 

Still the problem is the restarting with the *_DS3_1WFxx files. 
Because my calculation was terminated in the process of the third 
dataset RF calculation which is usually costing the longest time, now 
I only have partial _DS3_1WFxx files in this dataset. However, when I 
was trying to restart my calculation by setting ird1wf=1, with the 
existing file _1WF1 in the disk, the error file showed that 
  
Encountered during a sequential unformatted READ from unit 1
Fortran unit 1 is connected to a sequential unformatted  
file: "Li_1WF3"

It seems that I have to provide all of the first-order wavefunctions 
of this dataset for the restarting to get the _DS3_DDB. Is that right? 
If so, that means I could not restart the calculation at the excution 
point in the middle of any uncompleted dataset. I searched the list of 
used variables on ABINIT web-page. There is no any test case 
using "ird1wf". Could you give me any more suggestion to fix this 
problem, please? Most appreciate. 

Best regards

Yajie Lei

Department of Mechanical and Aerospace Engineering
School of Engineering and Applied Science
George Washington University
Email: yajielei@gwu.edu 

----- Original Message -----
From: Xavier Gonze <gonze@pcpm.ucl.ac.be>
Date: Saturday, August 13, 2005 10:34 am
Subject: Re: [abinit-forum] Restart the job

> yajielei@gwu.edu wrote:
> > Dear ABINIT users,
> > 
> > Does ABINIT have a feature to periodically write a restart file, 
> like once an hour, so that the job can be restarted from that 
> point of execution.  I am suffering with something catastrophic 
> happens with the server before my job has finished completely. My 
> long-time running job was stopped by the administrator 
> unexpectedly. Could anyone give me kind instructions please? Most 
> appreciate in advance.
> > 
> > Yajie Lei
> > 
> > Department of Mechanical and Aerospace Engineering
> > School of Engineering and Applied Science
> > George Washington University
> > Email: yajielei@gwu.edu 
> 
> Dear Yajie Lei,
> 
> If mkmem is not 0, ABINIT writes the wavefunction file during each 
> iteration,and such a file can be used to restart a calculation 
> using a slightly
> modified input file. See the document
> ~ABINIT/Infos/Theory/set_WFs.pdf ... Also, see
> the input variable irdwfk to read this file when your restart the 
job.
> 
> Hope this help ...
> Xavier
>