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 NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI-TS
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 USE_NOFSCHECK=TRUE
export LARGE_FILES=TRUE
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

3 thoughts on “Install NWChem 6.5 on Linux Mint 17.1 64bit

  1. Fatemeh

    Hi dear writer,

    I have problem in installation nwchem on my linux-mint64.
    I find your instruction, after do according to your instruction I have the following error:

    # make FC=gfortran | tee make.log
    config/makefile.h:202: /home/harir/nwchem-6.8.1-release=/src/config/nwchem_config.h: No such file or directory

    NWChem’s Performance is degraded by not setting BLASOPT
    Please consider using ATLAS, GotoBLAS2, OpenBLAS, Intel MKL,
    IBM ESSL, AMD ACML, etc. to improve performance.
    If you decide to not use a fast implementation of BLAS/LAPACK,
    please define USE_INTERNALBLAS=y and the internal Netlib will be used.

    —–
    You must set NWCHEM_MODULES to the list of modules to be included in NWChem builds.
    make[1]: Entering directory ‘/home/harir/nwchem-6.8.1-release/src/config’

    The following modules are known:
    NWints atomscf ddscf develop gradients moints nwdft nwxc rimp2 stepper driver optim scfaux cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft rimp2_grad python argos analyz diana nwmd cafe space drdy vscf uccsdt qmmm rism qmd etrans tce geninterface bq mm cons perfm dntmc smd nbo dangchang leps ccca lucia dimqm rdmft

    The following shorthand names are also recognized:
    all qm md classical tps alldev pnnl pnnldev smallqm smallqmmm notce
    make[1]: Leaving directory ‘/home/harir/nwchem-6.8.1-release/src/config’
    make: Nothing to be done for ‘errordgemm’.

    please advice me about
    with thanks and regards
    Fatemeh

    Reply

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