With much credit to Vallard Land’s Blog on Compiling NWChem and information on NwChem Build Notes from CSE Wiki. I was able to install NwChem on my GE-interconnect cluster with minimal modification. First install the prerequistics, that is Intel Compilers and MKL and of course OpenMPI. I’m using CentOS 5.4 x86-64
- If you are eligible for the Intel Compiler Free Download. Download the Free Non-Commercial Intel Compiler Download
- Build OpenMPI with Intel Compiler
Finally, the most important, the installation of NWChem. First go to NWChem, read the terms and conditions and request for a login and password. Once you have obtained the tar copy of NwChem. At this point in time, download “nwchem-5.1.1.tar.tar”
# tar -xvf nwchem-5.1.1.tar.tar # cd nwchem-5.1.1
Create a script so that all these “export” parameter can be typed once only and kept. The script I called it compile_nwchem.sh. Make sure that the ssh key are exchanged between the nodes. To have idea an of SSH key exchange, see blog entry Auto SSH Login without Password
export TCGRSH=/usr/bin/ssh export NWCHEM_TOP=/home/melvin/nwchem-5.1.1/ (installation path) export NWCHEM_TARGET=LINUX64 export USE_MPI=y export USE_MPIF=y export MPI_LOC=/usr/local/ export MPI_LIB=$MPI_LOC/lib export LIBMPI="-L $MPI_LIB -lmpi -lopen-pal -lopen-rte -lmpi_f90 -lmpi_f77" export MPI_INCLUDE=$MPI_LOC/include # export ARMCI_NETWORK=OPENIB (if you using IB) export LARGE_FILES=TRUE export NWCHEM_MODULES=all export FC=ifort export CC=icc cd $NWCHEM_TOP/src make CC=icc FC=ifort -j8
it should compiled well without issue. You should have nwchem executable Do note that NWCHEM is the final binary path of usage. NWCHEM_TOP is
# export NWCHEM=/usr/local/nwchem-5.1.1 # export NWCHEM_TOP=/home/melvin/nwchem-5.1.1/ # mkdir $NWCHEM/bin $NWCHEM/data # cp /home/melvin/nwchem-5.1.1/bin/LINUX64/nwchem $NWCHEM/bin # cp /home/melvin/nwchem-5.1.1/bin/LINUX64/depend.x $NWCHEM/bin/ # cd $NWCHEM_TOP/src/basis # cp -r libraries $NWCHEM/data/ # cd $NWCHEM_TOP/src/ # cp -r data $NWCHEM # cd $NWCHEM_TOP/src/nwpw/libraryps # cp -r pspw_default $NWCHEM/data/ # cp -r paw_default/ $NWCHEM/data/ # cp -r TM $NWCHEM/data/ # cp -r HGH_LDA $NWCHEM/data/
This should put complete. Make sure the $NWCHEM directory is made available to the rest of the cluster
Finally, copy the src to the
# cp -r /home/melvin/nwchem-5.1.1/bin/LINUX64/nwchem/src $NWCHEM/src
Another good resource can be seen How to build Nwchem-5.1.1 on Intel Westmere with Infiniband network
Please, I’m a master degree student and I’m tring create my first cluster to run calculation with nwchem program. But I didn’t get until now. My big problem is the correct configuration of master/slave machines to run nwchem. Do you can help me?
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