keceli/mpi_benchmark:nwchem_base
$ singularity pull shub://keceli/mpi_benchmark:nwchem_base
Singularity Recipe
Bootstrap: shub
From: keceli/mpi_benchmark:theta
%post
yum update -y
yum install -y openssh-server openssh-clients python-devel tcsh
PATH=$PATH:/mpich-3.2.1/install/bin/
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/mpich-3.2.1/install/lib
cd /container
git clone -b release-6-8 https://github.com/nwchemgit/nwchem.git nwchem-6.8
# cd nwchem-6.8/src
# pwd
# export USE_MPI=y
# export NWCHEM_TARGET=LINUX64
# export NWCHEM_TOP=/container/nwchem-6.8
# export USE_PYTHONCONFIG=y
# export PYTHONVERSION=2.7
# export PYTHONHOME=/usr
# export BLAS_SIZE=4
# export USE_64TO32=y
# export NWCHEM_MODULES="all python"
# export USE_INTERNALBLAS=y
# export BLAS_SIZE=4
# export FFLAGS='-g -fPIC'
# make nwchem_config FC=gfortran CC=gcc FFLAGS='-g -fPIC'
# make 64_to_32
# make FC=gfortran CC=gcc FFLAGS='-g -fPIC'
#
#%runscript
# /container/nwchem-6.8/bin/LINUX64/nwchem "$@"
Collection
- Name: keceli/mpi_benchmark
- License: None
View on Datalad
Metrics
key | value |
---|---|
id | /containers/keceli-mpi_benchmark-nwchem_base |
collection name | keceli/mpi_benchmark |
branch | master |
tag | nwchem_base |
commit | 7eed092e27dcf5f4fef6621fcec4432e00bfa526 |
version (container hash) | a77629c70eed5622a294565b3088c475 |
build date | 2018-10-09T22:31:42.734Z |
size (MB) | 2064 |
size (bytes) | 675422239 |
SIF | Download URL (please use pull with shub://) |
Datalad URL | View on Datalad |
Singularity Recipe | Singularity Recipe on Datalad |
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