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])
