Install NWChem 6.5 on Linux Mint 17.1 64bit

MS3_NWChem.logo3 I have to make a simple calculation with NWChem, so I downloaded it and tried to install on my notebook, here my impressions.
The first impression of NWChen is not so good, they use their own installation precedure, that often fails, I really do not understand why they don’t use the standard Autoconf .
At the beginning I tried to install NWChem with ATLAS and ScaLapack. It compiles, but the I got “Segmentation fault” and ” invalid memory reference” so I decided to remove Scalapack and use their internal BLAS and LAPACK.
Moreover if you try to compile without MPI you get an error message “You must set USE_MPI and have a working MPI installation to compile NWChem” so no way to test it in serial. First of all I installed openmpi  instead of using the one of the system in the forlder /usr/local/gfortran.  Then my compile script for NWChem reads:

export NWCHEM_TOP=/home/attacc/SOFTWARE/Nwchem-6.5
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/local/gfortran
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI='-lmpi -lmpi_usempi -lmpi_mpifh -lpthread'
export NWCHEM_MODULES="all"
export CC=gcc
export FC=gfortran
export MPICC=/usr/local/gfortran/bin/mpicc

cd $NWCHEM_TOP/src
make nwchem_config
make FC=gfortran | tee make.log

In the future I will try to compile with more optimized libraries and python.

Finally some tutorial on NWChem:

  1. Basic introduction to NWChem
  2. NWChem: Planewave Density Functional Theory

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