[Pw_forum] Error running pw.x

[Erik Ylvisaker]

Axel,

Thanks for the quick reply!  That fix worked.

~Erik

----- Original Message ----- 
From: "Axel Kohlmeyer" <akohlmey at vitae.cmm.upenn.edu>
To: <pw_forum at pwscf.org>
Sent: Thursday, May 11, 2006 4:06 PM
Subject: Re: [Pw_forum] Error running pw.x


> On 5/11/06, Erik Ylvisaker <eylvisaker at physics.ucdavis.edu> wrote:
>
> erik,
>
> this is a (well) known problem. please check out the manual or the
> following URL:
> http://www.democritos.it/pipermail/pw_forum/2006-February/003662.html
>
> regards,
>    axel.
>>
>> Hi, I am trying to run pw on an Intel Itanium system.  I was able to 
>> compile
>> it without errors, but when I run it I get the following message:
>>
>> ##################
>>      nbndx  =     7  nbnd   =     7  natomwfc =    16  npwx   =     736
>>      nelec  =   5.00  nkb   =    13  ngl    =      92
>>
>>      Initial potential from superposition of free atoms
>>
>>      starting charge    4.99685, renormalised to    5.00000
>>      Starting wfc are atomic
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      from cfts_3 : error #         1
>>      routine called by wrong architecture
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>      stopping ...
>> ##################
>>
>>
>> from looking at the cfts_3.f90 file this routine is apparently meant for
>> IBM : essl library or NEC sx4/5: GPFA library.  Does anyone know what I 
>> need
>> to modify in the make.sys (or another?) file to get it to not include 
>> this
>> file?
>>
>> I tried removing the compile flag -D__USE_INTERNAL_FFTW but that gave an
>> error on an #include <fftw.h> line.  Also __LINUX64 is defined, which I
>> think is correct.
>>
>> ~Erik Ylvisaker
>>
>>
>
>
> -- 
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>  Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
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