The ABINIT Users Mailing List ( CLOSED )

[Ganesh Panchapakesan <gpanchap@gmail.com>]

Dear Matthieu,

Thanks.  I got it.

PG

On Fri, Mar 27, 2009 at 5:52 AM, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:

Hi,

Have you tried grepping the source  tree for isopress mentions ?
Anyway, you can find the code of isopress here :
http://www.abinit.org/package/robodoc/21drive/isotemp_F90.html#robo623
regards

PMA

On Thu, Mar 26, 2009 at 3:33 PM, Ganesh Panchapakesan
<gpanchap@gmail.com> wrote:
> 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
>
>
>

--
Pierre-Matthieu Anglade