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Profiles for PiNNAcLe Workflows

This part of the documentation hosts the setups to run PiNNAcLe workflows on different computational resources. The instructions also include the installation of libraries to run optimally on specific resource.

Standard profile

profiles {
  standard {
    executor{
      name = 'local'
      cpus = 8
    }

    params {
      cp2k_cmd = 'source /opt/cp2k/prod_entrypoint.sh local popt; cp2k.popt'
      lmp_cmd = 'lmp_mpi'
    }

    env {
      OMP_NUM_THREADS='1'
    }

    process {
      cpus=1
      withLabel: "pinn|tips" {container='teoroo/pinnacle:pinn'}
      withLabel: cp2k {container='nvcr.io/hpc/cp2k:v9.1.0'}
      withLabel: dftb {container='teoroo/pinnacle:dftb'}
      withLabel: lammps {container='lammps/lammps:stable_7Aug2019_ubuntu18.04_openmpi_py3'}
      withLabel: molutils {container='teoroo/pinnacle:molutils'}
    }
    singularity {
      enabled = true
    }
  }
}

The standard profiles uses container images for its processes, most of them are compiled hosted on Dockerhub and automatically built (with a few exceptions). Below are a list of available softwares and links to the docker image, where the build scripts are also kept.