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Doc.Installation
To run X-SCAPE, you will need to install several software pre-requisites, and then build X-SCAPE. Acquiring the pre-requisites using a container environment will be simpler than installing the pre-requisites manually.
Singularity and Docker both provide a container environment in which X-SCAPE can be installed and executed. Unlike Docker, Singularity does not require root privileges, so if the container is built on a machine where you have root access, the container can be transferred to a HPC and executed without root privileges. The advantage of using Singularity is that many HPC grids support Singularity but do not support Docker as Docker would require giving grid account users root access. If you only intend to use X-SCAPE on your local computer and your computer is a MAC, Docker would be a better choice since Singularity only runs on Linux (or Windows 10 systems via WSL2, the Windows Subsystem for Linux). If you only intend to use X-SCAPE on your local Windows 10 or Linux system, Singularity and Docker are comparable choices.
We recommend to install X-SCAPE and its pre-requisites using Docker.
Another option is to install X-SCAPE and its pre-requisites using Singularity.
These installation instructions were created using Wayne State University's Grid. The instructions may need to be adapted to the specific HPC system being used.
Different HPC systems have their own unique features and usability requirements. This example use-case demonstrates a strategy for running X-SCAPE batch jobs with Singularity on the ISAAC Open Enclave at University of Tennessee Knoxville. These instructions will likely require adaptation for other HPC systems or specific project requirements.
Unlike many High Performance Computing (HPC) clusters, the Open Science Grid (OSG) provides a distributive system for High Throughput Computing (HTC). This example use-case shows how one can use Singularity to compile X-SCAPE and submit jobs to the HTCondor scheduler on the OSG.
The standard method to install and run X-SCAPE involves using a Docker or Singularity image with only the software dependencies installed and not X-SCAPE itself. X-SCAPE is then cloned and installed in a mounted host system directory from within the container. This is ideal for X-SCAPE development. However, if you only plan to run X-SCAPE, instructions to use a Docker image with X-SCAPE preinstalled are provided here.
Please see the instructions here.
To run certain external software (MUSIC, CLVisc, SMASH), you will need to explicitly download them,
and you may need to re-run cmake with specific command-line options.
Scripts to download and install the external packages are provided in external_packages/.
Please see external packages for full details.
The available cmake options are:
cmake .. -DUSE_MUSIC=ON -DUSE_ISS=ON -DUSE_FREESTREAM=ON -DUSE_SMASH=ON -DUSE_CLVISC=ON