Hi, Guillaume.
I have no problem compiling NWCHEM on ubuntu 14.04. My way is:
Install ubutnu server 14.04 wherever you want:
Install all the required packages, make link instead of the patch:
sudo apt-get install build-essential
sudo apt-get install python-dev zlib1g-dev libssl-dev gfortran
sudo ln -s /usr/lib/python-2.7/config-x86_64-linux-gnu /usr/lib/python-2.7/config
Exporting the necessary system variables
export LARGE_FILES=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
I'm using openblas, so install it.
#1a. openblas
sudo apt-get install libopenblas-dev
export BLASOPT="-L/usr/lib/openblas-base -lopenblas"
export LIBRARY_PATH=$LIBRARY_PATH:/usr/lib/openblas-base
Instead, you can use: system default blas, atlas, acml (AMD Core Math Library), ...
Install MPI and exporting the necessary system variables if you want
sudo apt-get install libopenmpi-dev openmpi-bin
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/lib/openmpi/lib
export MPI_INCLUDE=/usr/lib/openmpi/include
export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread"
export LIBRARY_PATH=$LIBRARY_PATH:/usr/lib/openmpi/lib
If you want using MRCC http://nwchemgit.github.io/index.php/Release65:TCE#State-Specific_Multireference_Coupled_Clu...
you welcome!
export MRCC_METHODS=y
compile
export FC=gfortran
cd $NWCHEM_TOP/src
make clean > clean.log 2>&1
make nwchem_config > config.log 2>&1
make > make.log 2>&1
If you want to configure memory usage, install csh and configure
sudo apt-get install csh
cd ../contrib
./getmem.nwchem
so you get NWCHEM binary in $NWCHEM_TOP/bin/LINUX64/nwchem
Edit your ~/.bashrc and add
export NWCHEM_TOP= 'you nwchem top dir'
export NWCHEM_EXECUTABLE=$NWCHEM_TOP/bin/LINUX64/nwchem
export NWCHEM_BASIS_LIBRARY=$NWCHEM_TOP/src/basis/libraries/
export NWCHEM_NWPW_LIBRARY=$NWCHEM_TOP/src/nwpw/libraryps/
export FFIELD=amber
export AMBER_1=$NWCHEM_TOP/src/data/amber_s/
export AMBER_2=$NWCHEM_TOP/src/data/amber_q/
export AMBER_3=$NWCHEM_TOP/src/data/amber_x/
export AMBER_4=$NWCHEM_TOP/src/data/amber_u/
export SPCE=$NWCHEM_TOP/src/data/solvents/spce.rst
export CHARMM_S=$NWCHEM_TOP/src/data/charmm_s/
export CHARMM_X=$NWCHEM_TOP/src/data/charmm_x/
export PATH=$PATH:$NWCHEM_TOP/bin/LINUX64
use NWCHEM.
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