nwchem on ubuntu

NWChem 6.6 on Ubuntu 14.04 (Trusty Tahr)

These instruction are likely to work (with minor modifications) on all Debian based distributions

Packages required:

python-dev gfortran libopenblas-dev libopenmpi-dev openmpi-bin tcsh make

Settings

export NWCHEM_TOP=/home/feng/nwchem-6.6

export USE_MPI=y

export NWCHEM_TARGET=LINUX64

export USE_PYTHONCONFIG=y

export PYTHONVERSION=2.7

export PYTHONHOME=/usr

export BLASOPT="-lopenblas -lpthread -lrt"

export BLAS_SIZE=4

export USE_64TO32=y

Compilation steps

make nwchem_config NWCHEM_MODULES="all python"

make 64_to_32

make

if use intel: make FC=ifort CC=icc

基组 m06hf 好基组

#!/usr/bin/env python

# -*- coding: utf-8 -*-

from os import system, getcwd, chdir,listdir

patchs = ['Tddft_mxvec20.patch.gz',

'Tools_lib64.patch.gz',

'Config_libs66.patch.gz‎',

'Cosmo_meminit.patch.gz‎',

'Sym_abelian.patch.gz‎',

'Xccvs98.patch.gz',

'Dplot_tolrho.patch.gz',

'Driver_smalleig.patch.gz',

'Ga_argv.patch.gz',

'Raman_displ.patch.gz',

'Ga_defs.patch.gz',

'Zgesvd.patch.gz',

'Cosmo_dftprint.patch.gz',

'Txs_gcc6.patch.gz',

'Gcc6_optfix.patch.gz',

'Util_gnumakefile.patch.gz',

'Util_getppn.patch.gz',

'Gcc6_macs_optfix.patch.gz',

'Notdir_fc.patch.gz',

'Xatom_vdw.patch.gz',

'Hfmke.patch.gz']

# wget http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz

# gzip -d Tddft_mxvec20.patch.gz

# patch -p0 < Tddft_mxvec20.patch

for p in patchs:

system('wget http://www.nwchem-sw.org/images/'+p)

system('gzip -d '+p)

system('patch -p0 < '+p[:-3])

图片发自App