keceli/mpi_benchmark:nwchem
$ singularity pull shub://keceli/mpi_benchmark:nwchem
Singularity Recipe
Bootstrap: shub
From: shub://keceli/mpi_benchmark:nwchem_base
%post
# yum update -y
# yum install -y openssh-server openssh-clients python-devel tcsh
# cd /container
# git clone -b release-6-8 https://github.com/nwchemgit/nwchem.git nwchem-6.8
cd /container/nwchem-6.8/src
pwd
export PATH=$PATH:/mpich-3.2.1/install/bin/
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/mpich-3.2.1/install/lib
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 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 |
collection name | keceli/mpi_benchmark |
branch | master |
tag | nwchem |
commit | 338ab5cf048fc34485207f7e21e7499d3c44ab24 |
version (container hash) | 7e7fdcac08c014c21911d0ac1a01989d |
build date | 2019-06-18T22:10:52.315Z |
size (MB) | 2575 |
size (bytes) | 782778399 |
SIF | Download URL (please use pull with shub://) |
Datalad URL | View on Datalad |
Singularity Recipe | Singularity Recipe on Datalad |
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