** See post on 15/12/2011 for information about Debian 64 bit. It builds fine on Squeeze but not Wheezy. This seems to have to do with the version of mpich2.**
Figuring out how to compile nwchem with mpich support took a little while, but this seems to have worked:
First mpich2 and gfortran need to be installed (since it was not installed on a virgin system there may have been other required packages already installed)
sudo apt-get install mpich2 gfortran
I created a file called myconfig.sh in the nwchem directory, with the following content:
setenv LARGE_FILES TRUE
setenv TCGRSH /usr/local/bin/ssh
setenv NWCHEM_TOP /work/nwchem
setenv NWCHEM_TARGET LINUX64
setenv NWCHEM_MODULES all
setenv USE_MPI y
setenv USE_MPIF y
setenv MPI_LOC /usr
setenv MPI_LIB $MPI_LOC/lib
setenv MPI_INCLUDE $MPI_LOC/include/mpich2
setenv LIBMPI "-lfmpich -lmpich"
cd $NWCHEM_TOP/src
make nwchem_config
make FC=gfortran >& make.log
do a csh myconfig.sh and you should be good to go.
I then added the following to the end of my ~/.bashrc and sourced it:
PATH=$PATH://work/nwchem/bin/LINUX64
export NWCHEM_EXECUTABLE=/work/nwchem/bin/LINUX64/nwchem
Jobs can then be submitted (assuming that mpd is up) by
mpdrun -n 2 nwchem nameofjob.nw
Figuring out how to compile nwchem with mpich support took a little while, but this seems to have worked:
First mpich2 and gfortran need to be installed (since it was not installed on a virgin system there may have been other required packages already installed)
sudo apt-get install mpich2 gfortran
I created a file called myconfig.sh in the nwchem directory, with the following content:
setenv LARGE_FILES TRUE
setenv TCGRSH /usr/local/bin/ssh
setenv NWCHEM_TOP /work/nwchem
setenv NWCHEM_TARGET LINUX64
setenv NWCHEM_MODULES all
setenv USE_MPI y
setenv USE_MPIF y
setenv MPI_LOC /usr
setenv MPI_LIB $MPI_LOC/lib
setenv MPI_INCLUDE $MPI_LOC/include/mpich2
setenv LIBMPI "-lfmpich -lmpich"
cd $NWCHEM_TOP/src
make nwchem_config
make FC=gfortran >& make.log
do a csh myconfig.sh and you should be good to go.
I then added the following to the end of my ~/.bashrc and sourced it:
PATH=$PATH://work/nwchem/bin/LINUX64
export NWCHEM_EXECUTABLE=/work/nwchem/bin/LINUX64/nwchem
Jobs can then be submitted (assuming that mpd is up) by
mpdrun -n 2 nwchem nameofjob.nw
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