[Wien] k-point parallelization in WIEN2K_09.1

[sandeep chettri]

In the volume optimization how to solve the following error in the performing run optimize.jobThe error file is in lapw1.error,The message in it is'INILPW' -can't open unit:18'INILPW' -        filename: CeB6_vol.vsp'INILPW' -           status: old                     form: formated'LAPW1'  - INILPW aborted unsucessfully.

--- On Mon, 21/6/10, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Subject: Re: [Wien] k-point parallelization in WIEN2K_09.1
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Monday, 21 June, 2010, 12:57 PM

Thanks for the info.

It was detected before and in WIEN2k_10.1 it is already corrected.

Renate Dohmen schrieb:
> Dear Prof. Blaha,
> 
> may I point out a mistake in the siteconfig file of Wien2k_09.2 we shortly detected when one of our users at RZG had a problem. The questionable section (l. 842-852) is
> 
> ------------  part of siteconfig  ----------------------------
> if !("$input" == "") then
>         if ($input == "y" || $input == "Y") then
>           echo "setenv USE_REMOTE 0" >parallel_options
>           echo "setenv MPI_REMOTE 0" >parallel_options
>           echo "setenv WIEN_GRANULARITY 1" >>parallel_options
>           set shmem
>         else
>           echo "setenv USE_REMOTE 1" >parallel_options
>           echo "setenv MPI_REMOTE 1" >parallel_options
>           echo "setenv WIEN_GRANULARITY 1" >>parallel_options
>         endif
> ------------  part of siteconfig ------------------------------
> 
> I think in line 845 it has to be:
>           echo "setenv MPI_REMOTE 0" >>parallel_options
> and in line 850:
>           echo "setenv MPI_REMOTE 1" >>parallel_options
> because otherwise parallel_options file is overwritten and the setting of USE_REMOTE is lost.
> 
> The mail of Khakhaber Jandieri reminded me that I wanted to inform you about this.
> 
> Best regards,
> Renate Dohmen
> 
> Kakhaber Jandieri wrote:
>> Dear Prof. Blaha
>> 
>> setenv USE_REMOTE 1  solved all existed problems.
>> k-point parallelization runs successfully in WIEN2K_09.1 with correct distribution of the tasks between the reserved nodes.
>> MPI-parallelization is also OK.
>> 
>> Thank you very much.
>> 
>> 
> ------------------------------
> Dr. Renate Dohmen
> Rechenzentrum Garching der MPG
> Boltzmannstr. 2
> D-85748 Garching
> Tel.: +49 - 89 - 3299 2235
> Fax:  +49 - 89 - 3299 1301
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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