I'm trying to build a non-mpi version of nwchem on CentOS6 i386:
$ rpm -q gcc-gfortran openmpi atlas
gcc-gfortran-4.4.7-4.el6.i686
openmpi-1.5.4-2.el6.i686
atlas-3.8.4-2.el6.i686
$ uname -rvm
2.6.32-431.3.1.el6.i686 #1 SMP Fri Jan 3 18:53:30 UTC 2014 i686
cd /tmp
su -c "yum -y install http://download.fedoraproject.org/pub/epel/6/x86_64/epel-release-6-8.noarch.rpm"
su -c "yum -y install wget gcc-gfortran openmpi-devel python-devel atlas-devel"
wget http://nwchemgit.github.io/download.php?f=Nwchem-src-2014-01-28.tar.gz -O Nwchem-src-2014-01-28.tar.gz
tar zxf Nwchem-src-2014-01-28.tar.gz
cd nwchem-src-2014-01-28/src
sh ../../compile.sh 2>&1| tee ../build.log
with the following /tmp/compile.sh (works with nwchem-6.3.revision2-src.2013-10-17):
export NWCHEM_TOP=/tmp/nwchem-src-2014-01-28
export NWCHEM_TARGET=LINUX
export CC=gcc
export FC=gfortran
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export HAS_BLAS=yes
export BLASOPT='-L/usr/lib/atlas -lf77blas -lcblas -latlas'
export MAKE=/usr/bin/make
export ARMCI_NETWORK=SOCKETS
export TCGSSH=ssh
$MAKE nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config_serial.log
export MAKEOPTS=""
$MAKE ${MAKEOPTS} 2>&1
Result:
./util/util_nwchem_version.bash
which: no svn in (/usr/lib/qt-3.3/bin:/usr/local/sbin:/usr/local/bin:/sbin:/bin:/usr/sbin:/usr/bin:/root/bin)
Making libraries in tools
You must set USE_MPI and
have a working MPI installation
to compile NWChem
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