[Debichem-devel] Bug#767481: nwchem crashes with sigill on amd E-350

[fulvio ciriaco]

Hello,
the input is not very important, since nwchem from debian
crashes before parsing it and even before printing anything
to stdout.

Anyhow the first test I tried is nwchem.nw in nwchem-$version/src.
It is very simple:
#----------------------------------------------------------
start h2o

geometry autosym
   O    0.0    0.0    -0.02
   H   -0.74   0.0    -0.76
   H    0.74   0.0    -0.76
end

basis
   H library cc-pvdz
   O library cc-pvdz
end

driver
   clear
end

scf; print low; end

task scf optimize
#-------------------------------------------------------------

Fulvio


On 06/11/2014 21:33, Michael Banck wrote:
> Hi,
>
> please also keep the Bug address CC'd.
>
> On Thu, Nov 06, 2014 at 08:16:01PM +0100, fulvio ciriaco wrote:
>> today I compiled nwchem-6.5 with:
>> a. mpich and openblas: works up to first scf iteration of H2O test,
>> than fails
>>    solving a linear system in openblas
>> b. mpich and nwchem own blas: tried a few tests, seems to work fine.
>> So, apparently it is a problem with either openmpi or scalapack.
>> Hopefully I will find some time to test the other options.
> Hrm, ok.  Did you attach the input file you are using already?  I don't
> remember seeing it so far.
>
>
> Michael