Updated 2022-09-13

PACE Software Stack

Overview

  • Make a request to add a new software here. As of November 2022, all new software will be installed in the Slurm environment.
  • You can view the most up-to-date list of software in the Slurm environment by running module spider when logged into a Slurm login node.

PACE Software Stack after Slurm Migration

Following the Slurm migration, the following software will be available on PACE clusters. If you were using software prior to the migration that is no longer available, and you have a continuing need for that software, please submit an incident via email to PACE support for assistance.

If a version number is not indicated, the latest available version will be offered.

Tip

Software modules can be loaded with an abbreviated version Name. For example, lammps/20220107-mva2-5mwxtx can be loaded with module load lammps/20220107. To always use the default version of lammps, simply use module load lammps without a version specified.

  • abaqus
  • abinit/9.6.1-mva2
  • adios2/2.8.0-mva2
  • anaconda3/2021.05
  • anaconda3/2022.05
  • ansys
  • argtable/2-13
  • arpack-ng/3.8.0-mva2
  • ase
  • atompaw/4.2.0.0
  • bedtools2/2.30.0
  • berkeley-db/18.1.40
  • bioperl
  • boost/1.79.0
  • bowtie2/2.4.2
  • bwa/0.7.17
  • c-blosc/1.21.1
  • capnproto/0.8.0
  • cdhit/4.8.1
  • cfitsio/4.0.0
  • cgal/4.13
  • charmpp
  • clustal-omega/1.2.4
  • cmake/3.23.1
  • comsol
  • cuda/11.6.0
  • doxygen/1.9.3
  • eigen/3.4.0
  • elpa/2021.11.001-mva2
  • fastqc/0.11.9
  • fasttree/2.1.10
  • fftw/3.3.10-mva2
  • gams
  • gatk/4.2.6.1
  • gaussian/16
  • gcc-compatibility/10.3.0
  • gcc/10.3.0
  • gdbm/1.19
  • git/2.35.2
  • glib/2.72.1
  • gnuplot/5.4.3
  • googletest/1.10.0
  • gpaw
  • gromacs/2021.5-mva2
  • gsl/2.7.1
  • gurobi
  • hdf5/1.10.8-mva2
  • hmmer/3.3.2-mva2
  • hypre/2.24.0-mva2
  • idba/1.1.3
  • intel-tbb/2020.3
  • intel/20.0.4
  • jdk
  • julia/1.7.3
  • keras
  • kim-api/2.2.1
  • lammps/20220107-mva2
  • lammps-gpu
  • launcher
  • leslie-spec/21Feb19
  • libunwind/1.6.2
  • liggghts
  • llvm/12.0.1
  • mafft/7.481
  • mash/2.3
  • matlab/r2021a
  • metis/5.1.0
  • mkl
  • mpc/1.2.1
  • mprime
  • muscle/3.8.1551
  • mvapich2/2.3.6
  • naglib
  • namd
  • nco/5.0.1-mva2
  • netcdf-c/4.8.1-mva2
  • netcdf-cxx/4.2-mva2
  • netcdf-fortran/4.5.4-mva2
  • netlib-scalapack/2.2.0-mva2
  • openblas/0.3.20
  • opencv/4.5.4
  • openfoam/2112-mva2
  • openjdk/11.0.15_10
  • orca
  • osu-micro-benchmarks/5.9-mva2
  • parallel-netcdf/1.12.2-mva2
  • parallel/20210922
  • parmetis/4.0.3-mva2
  • perl/5.34.1
  • petsc/3.17.1-mva2
  • picard/2.26.2
  • pigz/2.7
  • plplot/5.15.0
  • povray
  • pplacer/1.1.alpha19
  • prodigal/2.6.3
  • protobuf/3.18.0
  • psi4/1.6.1
  • py-mpi4py/3.1.2-mva2
  • py-pip/21.3.1
  • pylauncher/4.0
  • python/3.9.12
  • pytorch
  • qiime2
  • qt/5.15.4
  • quantum-espresso/7.0-mva2
  • r/4.1.3
  • raxml/8.2.12-mva2
  • reframe/3.11.0
  • root/6.26.04
  • ruby/3.1.0
  • samtools/1.14
  • scotch/7.0.1-mva2
  • scythe
  • spades/3.15.3
  • star/2.7.6a
  • starccmplus
  • stream/5.10
  • suite-sparse/5.10.1
  • superlu-dist/7.2.0-mva2
  • swig/4.0.2
  • sz/2.1.12
  • tecplot
  • tensorflow-gpu/2.9.1
  • trimgalore/0.6.6
  • vasp
  • visit/3.3.0
  • vmd/1.9.4a57
  • vtk/9.2.0.rc1-mva2
  • zfp/0.5.5

PACE Meta Modules

Compilers and MPI implementations will be upgraded periodically. However, it is understood that users may need to freeze on software versions for research.

New users are introduced to software via Lmod modules. One way to understand how this works is to examine the pace-slurm module.

module show pace-slurm # we designate a version of YYYY.MM 

# part of output:
load("gcc/10.3.0","mvapich2/2.3.6")

Keeping up with compilers and MPIs is a part of PACE research, and enables users to determine optimizations and bug fixes with newer releases.

module spider

  • The module spider command can help you find a software and see important information about the software and its dependencies.
Using module spider to all available modules
  • Running module spider will list all softwares and what versions of them are available on the Cluster.
Using module spider to find specific software
  • You can use module spider [software name] to find a particular software, view information about it, and see its dependencies.
[gburdell3@login-hive1 ~]$ module spider lammps


-------------------------------------------------------------------------------------------------------------------------------------------------------------------------
  lammps: lammps/20220107-mva2-5mwxtx
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------

    You will need to load all module(s) on any one of the lines below before the "lammps/20220107-mva2-5mwxtx" module is available to load.

      intel/20.0.4  mvapich2/2.3.6-2j2jbf

    Help:
      LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
      Simulator. This package uses patch releases, not stable release. See
      https://github.com/spack/spack/pull/5342 for a detailed discussion.