michael-tn/gromacs:latest
$ singularity pull shub://michael-tn/gromacs:latest
Singularity Recipe
BootStrap: docker
From: ubuntu:16.04
%post
apt-get -y update
apt-get -y install build-essential wget cmake libmlx4-1 ibutils libibverbs-dev ibverbs-utils libibverbs1 libsysfs2 libsysfs-dev
wget https://www.open-mpi.org/software/ompi/v3.0/downloads/openmpi-3.0.0.tar.bz2
tar -xjf openmpi-3.0.0.tar.bz2
cd openmpi-3.0.0
./configure --prefix=/usr/local --with-hwloc --with-verbs
make -j4
make install
ldconfig
wget http://ftp.gromacs.org/pub/gromacs/gromacs-5.1.4.tar.gz
tar zxf gromacs-5.1.4.tar.gz
cd gromacs-5.1.4
mkdir build
cd build
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_INSTALL_PREFIX=/usr/local
make
make check
make install
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_MPI=on -DGMX_MPI=on -DCMAKE_INSTALL_PREFIX=/usr/local
make
make check
make install
%environment
export LC_ALL=C
export PATH=/opt//games:$PATH
%runscript
Collection
- Name: michael-tn/gromacs
- License: None
View on Datalad
Metrics
key | value |
---|---|
id | /containers/michael-tn-gromacs-latest |
collection name | michael-tn/gromacs |
branch | master |
tag | latest |
commit | 67a754ea4c00348a369c552696e1e970b2d52894 |
version (container hash) | 3c5ea1ea26b3d09927ed444ba109bc47 |
build date | 2020-12-17T15:37:12.676Z |
size (MB) | 1289 |
size (bytes) | 442200095 |
SIF | Download URL (please use pull with shub://) |
Datalad URL | View on Datalad |
Singularity Recipe | Singularity Recipe on Datalad |
Feedback
Was this page helpful?
Glad to hear it! Please tell us how we can improve.
Sorry to hear that. Please tell us how we can improve.