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Date: Mon, 04 Feb 2008 14:17:39 -0800
From: Dunyou Wang <dunyou.wang@pnl.gov>
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To: David Wilson <david.wilson@latrobe.edu.au>
CC: nwchem-users@emsl.pnl.gov, Rika Kobayashi <rxk900@anusf.anu.edu.au>
Subject: Re: [NWCHEM]
References: <BEAA2907-01CB-48B3-98CA-50B3E2B9F1E9@latrobe.edu.au>
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David,

That problem is due to the incompatibility of your SGI BLAS with NWChem code.
   NWChem uses 64 bit integer on a 64-bit platform; however, the vendor BLAS
usually uses 32 bit integer. So you need to convert the NWChem code using 32
bit integer, then link with the vendor's BLAS libs. This part is described in
the 'INSTALL' file under your $NWCHEM_TOP.   Please rebuild your NWChem binary
using the  64 to 32 bit method described in that file, and this will solve
your problem there.

Hope this helps
--Dunyou

David Wilson wrote:
> Hi,
> 
> I'm having trouble running NWChem 5.0 in parallel on an SGI Altix
> cluster (SUSE SLES10, NUMAlink4 interconnect), with a common error
> message below (inappropriate ioctl). I'm not certain if it is an input
> problem or installation problem. I've trawled the message boards and it
> would appear to be an issue with installation / mpi configuration?? 
> 
> I didn't install the code, but as far as I can tell, the install config
> is below (at least what is known). It would appear that it was compiled
> with Intel FC (9.1.032) and Intel CC (9.1.038) with SGI BLAS and SCI mpi. 
> 
> I've attached a sample input/output.
> 
> Any help most welcome!!
> 
> Thanks
> Dave
> 
> 
> uname -a
> Linux ac 2.6.16.53-0.16.PTF.285195.0-default #1 SMP Tue Oct 2 16:57:49
> UTC 2007 ia64 ia64 ia64 GNU/Linux
> 
> make -v
> GNU Make 3.80
> 
> ERROR MESSAGE:
>  Error in pdspgvx. me = 0 choleski returned info = 2 
>  Error in pdspgvx. me = 1 choleski returned info = 2 
>  Error in pdspgvx. me = 2 choleski returned info = 2 
> 0:0:ga_diag: info non-zero:: 1
> 0:0:ga_diag: info non-zero:: 1
> 1:1:ga_diag: info non-zero:: 1
> 2:2:ga_diag: info non-zero:: 1
> Last System Error Message from Task 0:: Inappropriate ioctl for device
> 1:1:ga_diag: info non-zero:: 1
> 2:2:ga_diag: info non-zero:: 1
> MPI: On host ac17, Program /opt/nwchem-5.0/bin/nwchem, Rank 0, Process
> 21317 called MPI_Abort(<communicator>, 1)
> 
> 
> Begin forwarded message:
> I don't have a config.log as such but the compile config is the Makefile
> generated from make nwchem_config with the environment variables:
> setenv NWCHEM_TARGET LINUX64
> setenv CCSDTQ yes
> setenv USE_MPI y
> setenv BLASOPT -lscs_i8
> We're not using MPICH. We're using SGI's mpi.
> 
> 
> ------------------------------------------------------------------------
> 
> 
> --------------------------------------------------
> Dr David Wilson
> BEd BSc(Hons I) PhD MRACI CChem
> Room 106: Physical Sciences 3 Building
> Dept of Chemistry             Tlf:   +61 (0)3 9479 2553
> La Trobe University          Fax: +61 (0)3 9479 1399
> Bundoora  3086                Email: david.wilson@latrobe.edu.au
> <mailto:david.wilson@latrobe.edu.au>
> Victoria, Australia              www: http://folk.uio.no/davidwi
> http://www.latrobe.edu.au/chemistry/staff/djw.htm
>