[Bug 984605] Review Request: nwchem - Delivering High-Performance Computational Chemistry

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https://bugzilla.redhat.com/show_bug.cgi?id=984605

marcindulak <Marcin.Dulak@xxxxxxxxx> changed:

           What    |Removed                     |Added
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              Flags|needinfo?(Marcin.Dulak@gmai |
                   |l.com)                      |



--- Comment #17 from marcindulak <Marcin.Dulak@xxxxxxxxx> ---
I have been fighting with nwchem build system for the last couple of days,
and at the end managed to replace all (i hope) nwchem compiler flags with
%optflags (minus -Werror=format-security - some parts of GA do not compile with
that flag on). See http://koji.fedoraproject.org/koji/taskinfo?taskID=6429073

The resulting binaries fail with "texas_init: alloc for texas mapping1 failed  
   911" for the following example, on Rawhide i686:

source /etc/profile.d/nwchem.sh;
module load mpi; mpiexec -np 2 `which nwchem_openmpi` nwchem.nw

with the following nwchem.nw:

geometry noautoz noautosym
H 0.0 0.0 1.0
H 0.0 0.0 0.0
end
basis spherical
    * library cc-pvdz
end

task dft energy

This is also visible from all tests suspiciously failed in koji's build.log.
There are ~1000 and ~4000 source files in nwchem compiled with debug and
optimization flags, respectively, and the build time 2-3 hours.

Therefore, in my opinion, we have to stick to the default nwchem flags.

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