[Pw_forum] problem with neb calculation
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Fri Sep 30 22:32:22 CEST 2005
Hi,
It looks like the next message:
** ON ENTRY TO ZHPEV PARAMETER NUMBER 1 HAD AN
ILLEGAL VALUE
There is Paolo's comments on this:
>ESSL contains a version of ZHPEV that is
incompatible
> with ZHPEV provided by LAPACK. If __AIX is defined,
> the former is used.
> Load ESSL before LAPACK.
Try to follow this advice, i.e. recompile PWSCF with
options -lessl -llapack.
Bests,
Eyvaz.
--- Vivek Ranjan <vranjan at ncsu.edu> wrote:
> Dear Users,
>
> I ran the attached input file on three different
> machines with : (i) Xeon
> processors, (ii) IBM p690, (iii) another machine
> with IBM p690. I could
> run the programme successfully on the first two, but
> the run on the third
> machine stopped with the following statement :
>
>
> ------------------------------ iteration 1
> ------------------------
> tcpu = 0.1; self-consistency for image
> 1
> ** ON ENTRY TO DSYGV PARAMETER NUMBER 2 HAD AN
> ILLEGAL VALUE
>
>
>
--------------------------------------------------------------------
>
> Usually everything is similar on the second and the
> third machines
> mentioned above. As a result the same makefile
> works well on both of
> them. I would also like to mention that I have
> successfully performed many
> calculations using PWSCF on all three machines. So,
> my PWSCF compilation
> seems to be alright.
>
> Any hints ?
>
> Thank you,
>
> Vivek
>
>
__________________________________________________________________________
> web : http://www.geocities.com/vivekranjanweb
>
__________________________________________________________________________
> Vivek Ranjan Email :
> vranjan at chips.ncsu.edu
> Center for High Performance Simulation :
> vranjan at ncsu.edu
> Department of Physics
> NC State University Phone :
> +1-919-513-0613 (Office)
> Campus Box 7518 Fax :
> +1-919-513-4804
> Raleigh, NC 27695
>
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