seyitkale/gromacs:ompi212

$ singularity pull shub://seyitkale/gromacs:ompi212

Singularity Recipe

BootStrap: docker
From: ubuntu:16.04

%post
    apt-get -y update
    apt-get -y install build-essential wget cmake ibutils libibverbs-dev ibverbs-utils  libibverbs1 libsysfs2 libsysfs-dev

    wget https://www.open-mpi.org/software/ompi/v2.1/downloads/openmpi-2.1.2.tar.bz2
    tar -xjf openmpi-2.1.2.tar.bz2
    cd openmpi-2.1.2 
    ./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/seyitkale-gromacs-ompi212
collection name seyitkale/gromacs
branch master
tag ompi212
commit 0f279d1bf4610b43e57059c22e5691d0e65876a2
version (container hash) ce4dea134b395768c1c3458157c9b568
build date 2018-08-04T22:20:18.790Z
size (MB) 1239
size (bytes) 436924447
SIF Download URL (please use pull with shub://)
Datalad URL View on Datalad
Singularity Recipe Singularity Recipe on Datalad
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