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Date: Mon, 19 May 2008 09:44:12 -0700 (PDT)
From: Francesco Pietra <chiendarret@yahoo.com>
Reply-To: chiendarret@yahoo.com
Subject: [NWCHEM] MKL libraries
To: users nwchem <nwchem-users@emsl.pnl.gov>
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nwchem 5.1 was installed from binary nwchem-5.1-LINUX64-RHELWS4-ifort-AMD64.tar.bz2 on a NUMA-type machine with two dual-opteron, runtime provided by intel version 9. OS debian Linux amd64 etch.

The two raid1 HHDDs have been moved to a new 4-socket dual-opteron NUMA-type machine; nwchem worked fine.

Now, on the latter machine, I upgraded the OS to "lenny", intel compilers to vers 10.0.1.014 with MKL libraries 10.0.1.014 added, openmpi to vers 10.1 with libnuma vers 1.0.2-1.

As I have noticed a tremendous speed up by the mkl libraries of the QMMM part of a molecular dynamics package, I wonder whether using mkl libraries for nwchem in my type of system might be beneficial. If so, should I build nwchem from source with intel compilers on openmpi? Is it a list of flags to that scope, or the binary you provide is anyway expected to be faster?

Thanks
francesco pietra