Here is my best compilation in Ubuntu-14.04
This file is to compile nwchem-6.6 in Ubuntu 14.04
Required to be installed: OpenMPI, OpenBLAS, Python2.7, Gnuplot and Tkinter
1. Make a symbolic link of all .py files from "~/nwchem-6.6/contrib/python" to the address "/usr/lib/python2.7"
2. Make the following symbolic link for "_tkinter.so" and "_tkinter_d.so":
A. "sudo ln -s /usr/lib/python2.7/lib-dynload/_tkinter.so /usr/lib/python2.7/config-x86_64-linux-gnu/_tkinter.so"
B. "sudo ln -s /usr/lib/python2.7/lib-dynload/_tkinter_d.so /usr/lib/python2.7/config-x86_64-linux-gnu/_tkinter_d.so"
3. Make and link "python-config" file:
"sudo ln -s /usr/lib/python2.7/config-x86_64-linux-gnu /usr/lib/python2.7/python-config"
4. From terminal go to the path's address "~/nwchem-6.6/" and run "make.sh" file.
To run make.sh file execute the following command:
chmod +x make.sh
./make.sh
export USE_NOFSCHECK=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export PYTHONHOME=/usr
export PYTHON_EXE=python
export PYTHONVERSION=2.7
export PYTHONPATH=/usr/lib/python2.7
export USE_PYTHONCONFIG=yes
export PYTHONCONFIGDIR=python-config
export PYTHONLIBTYPE=so
export USE_PYTHON64=yes
export USE_64TO32=yes
export CC=gcc
export FC=gfortran
export HAS_BLAS=yes
export BLAS_SIZE=4
export BLASOPT="-L/usr/lib -lopenblas"
export USE_MPI=yes
export USE_MPIF=yes
export USE_MPIF4=yes
export ARMCI_NETWORK=SOCKETS
export MPI_LOC=/usr/lib/openmpi/
export MPI_LIB=/usr/lib/openmpi/lib
export MPI_INCLUDE=/usr/lib/openmpi/include
export LIBMPI="-lpthread -L$MPI_LIB -lmpi_f90 -lmpi_f77 -lmpi"
export MRCC_METHODS=yes
export CCSD=yes
export CCSDT=yes
export CCSDTQ=yes
cd $NWCHEM_TOP/src
make clean
make nwchem_config 2>&1 | tee make.nwchem_config.log
make 64_to_32
make
cd ../contrib
./getmem.nwchem
|