Hi,
the RPMS of nwchem are ready for testing.
The story started a long time ago (http://nwchemgit.github.io/Special_AWCforum/st/id559/RPMS_of_Nwchem.html), and now the RPMS are in the official Fedora/EPEL testing repositories.
To install nwchem on RHEL6 x86_64, do in bash:
su -c "yum -y install http://download.fedoraproject.org/pub/epel/6/x86_64/epel-release-6-8.noarch.rpm"
su -c "yum install nwchem nwchem-openmpi nwchem-mpich2 --enablerepo=epel-testing"
source /etc/profile.d/nwchem.sh
module load openmpi-x86_64
echo -e "geometry\nH 0 0 0\nH 0 0 1\nend\nbasis\nH library STO-3G\nend\ntask dft energy" > test.nw && mpiexec -np 2 `which nwchem_openmpi` test.nw
The builds for ARMCI_NETWORK=SOCKETS, openmpi and mpich2 are available, and all use atlas blas.
Please provide me with some feedback - do the executables work on more realistic examples,
what about the performance compared to optimized RHEL6 builds (intel/mkl)?
An alternative openblas build (only RHEL6 x86_64) is available here http://koji.fedoraproject.org/koji/taskinfo?taskID=6508636
Should one use openblas instead of atlas?
I hope developers will be able to perform some benchmarks of both stability and performance.
There are by default two weeks for gathering the feedback about
the packages https://admin.fedoraproject.org/updates/search/nwchem .
After that time they can be marked as stable = get into the distribution.
In order to clean the installed EPEL packages:
su -c "yum -y remove nwchem-common libxc openblas"
su -c "yum clean all --enablerepo=epel-testing"
su -c "yum -y remove epel-release"
Marcin
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