[gmx-users] GROMACS 2018.3 ansible playbook for wget, extract, build, install

Benson Muite benson.muite at ut.ee
Sat Nov 10 10:36:36 CET 2018

Hi Darin,

Easybuild (https://easybuilders.github.io/easybuild/):
Spack (https://github.com/spack/spack):

A bit of searching found the following which can likely be updated to
latest versions:
Ansible playbook:
Docker file:
Nvidia provided docker/singularity image:
Forked from Intel singularity repository:

It would be useful to know what you choose to use.


On 11/9/18 7:00 PM, Benson Muite wrote:
> There is also an rpm:
> https://centos.pkgs.org/7/epel-x86_64/gromacs-2018.2-1.el7.x86_64.rpm.html
> for other versions see:
> https://pkgs.org/download/gromacs
> On 11/9/18 6:54 PM, Benson Muite wrote:
>> The installation instructions (http://manual.gromacs.org/documentation/2018/install-guide/index.html) make it possible to write a simple shell script - though optmizing may require a few more tests. For example to install a basic configuration in $HOME/gromacs use
>> wget ftp.gromacs.org/pub/gromacs/gromacs-2018.3.tar.gz<ftp://ftp.gromacs.org/pub/gromacs/gromacs-2018.3.tar.gz>
>> tar xfz gromacs-2018.3.tar.gz
>> cd gromacs-2018.3
>> mkdir build
>> cd build
>> make
>> make check
>> sudo make install
>> source $HOME/gromacs/bin/GMXRC
>> On 11/9/18 5:59 PM, Darin Lory-External wrote:
>> To distribution,
>> Does anybody have a GROMACS 2018.3 (or any version) ansible playbook for wget, extract, build, install or even a nice shell script for Linux (RHEL, but I can convert other linuxes)
>> Darin S Lory
>> Email: darin.lory at regeneron.com<mailto:darin.lory at regeneron.com>

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