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


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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://)
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