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[abinit-forum] missing program for ionmov=13,optcell={1,2}

From: Ganesh Panchapakesan <gpanchap@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] missing program for ionmov=13,optcell={1,2}
Date: Thu, 26 Mar 2009 10:33:28 -0400
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Hi,

I am trying to perform MD using Abinit (v564) for a test 'Al' system. Using ionmov=12, optcell=0 and ionmov=13, optcell=0 I find the calculations to be progressing very well. But as soon as I make optcell=1 or optcell=2 for the case when ionmov=13, at the end of the zeroth MOLDYN step I get an error about vanishing volume (coming from "metric" program).

The problem seems to be coming from "moldyn.F90". In this program there is a call to a routine called "isopress":

!Update Thermostat variables and velocity
call isopress(amass,dtion,dtset,

ekin,ktemp,results_gs%strten,strtarget,ucvol,mttk_vars,vel,vlogv)
write(6,*)'came to isopress',vlogv

I am not seeing this routine in the /src/ directory or any of its subdirectories. If anyone has this piece of the code or knows if it exists in a previous version of abinit can you please let me know?

Thanks,
PG

[abinit-forum] missing program for ionmov=13,optcell={1,2}, Ganesh Panchapakesan, 03/26/2009
- Re: [abinit-forum] missing program for ionmov=13,optcell={1,2}, Anglade Pierre-Matthieu, 03/27/2009
  - Re: [abinit-forum] missing program for ionmov=13,optcell={1,2}, Ganesh Panchapakesan, 03/27/2009