CINES Spack module catalog

CINES provides tools, libraries and simulation softwares built using Spack. A list is given below. We explain how to use these modules in this document.

Note

CINES provide more variants in older environment but they are not shown here. You may enquire about these using module spider.

Currently in product production or deprecated products

Software name

CINES Spack modules (environment)

Variant/version

Description

adios2

CCE-CPU-2.1.0
2.9.0-mpi-python3

The Adaptable Input Output System version 2, developed in the Exascale Computing Program

GCC-CPU-2.1.0
2.9.0-mpi-python3

GCC-CPU-3.0.0
2.9.2-mpi-python3

amber

GCC-GPU-2.1.0
22

Amber is a suite of biomolecular simulation programs together with Amber tools. A manual download is required for Ambers. Spack will search your current directory for the download files. Alternatively, add the files to a mirror so that Spack can find them. For instructions on how to set up a mirror, see https://spack.readthedocs.io/en/latest/mirrors.html Note: Only certain versions of ambertools are compatible with amber. Only the latter version of ambertools for each amber version is supported.

GCC-GPU-3.0.0
22

aspa

CCE-GPU-2.1.0
master-mpi

A fundamental premise in ExMatEx is that scale-bridging performed in heterogeneous MPMD materials science simulations will place important demands upon the exascale ecosystem that need to be identified and quantified.

CCE-GPU-3.0.0
master-mpi

blitz

GCC-GPU-2.1.0
1.0.2-python3

N-dimensional arrays for C++

GCC-GPU-3.0.0
1.0.2-python3

boost

CCE-CPU-2.1.0
1.81.0-mpi-python3

Boost provides free peer-reviewed portable C++ source libraries, emphasizing libraries that work well with the C++ Standard Library. Boost libraries are intended to be widely useful, and usable across a broad spectrum of applications. The Boost license encourages both commercial and non-commercial use.

CCE-CPU-3.0.0
1.83.0-mpi-python3

CCE-GPU-2.1.0
1.81.0-mpi-python3

CCE-GPU-3.0.0
1.83.0-mpi-python3

GCC-CPU-2.1.0
1.81.0-mpi-python3

GCC-CPU-3.0.0
1.83.0-mpi-python3

GCC-GPU-2.1.0
1.81.0-mpi-python3

GCC-GPU-3.0.0
1.83.0-mpi-python3

cgns

GCC-CPU-2.1.0
4.3.0-mpi-int64

The CFD General Notation System (CGNS) provides a general, portable, and extensible standard for the storage and retrieval of computational fluid dynamics (CFD) analysis data.

GCC-CPU-3.0.0
4.4.0-mpi-int64

charmpp

GCC-CPU-2.1.0
7.0.0-mpi-omp

Charm++ is a parallel programming framework in C++ supported by an adaptive runtime system, which enhances user productivity and allows programs to run portably from small multicore computers (your laptop) to the largest supercomputers.

cmake

CCE-CPU-2.1.0
3.25.2

A cross-platform, open-source build system. CMake is a family of tools designed to build, test and package software.

CCE-CPU-3.0.0
3.27.7

CCE-GPU-2.1.0
3.25.2-python3

CCE-GPU-3.0.0
3.27.7-python3

GCC-GPU-2.1.0
3.25.2-python3

GCC-GPU-3.0.0
3.27.7-python3

cp2k

GCC-CPU-2.1.0
2023.1-mpi-omp-plumed-python3

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems

GCC-CPU-3.0.0
2023.2-mpi-elpa-omp-plumed-scalapack-python3

GCC-GPU-2.1.0
2023.1-mpi-elpa-omp-plumed-scalapack-python3

GCC-GPU-3.0.0
2023.2-mpi-elpa-omp-plumed-scalapack-python3

cpmd

GCC-CPU-2.1.0
4.3-mpi-omp

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

GCC-CPU-3.0.0
4.3-mpi-omp

dataspaces

CCE-CPU-2.1.0
2.2.0-mpi-python3

DataSpaces v2 based on margo, also called dspaces

GCC-CPU-2.1.0
2.2.0-mpi-python3

GCC-CPU-3.0.0
2.2.0-mpi-python3

dftbplus

CCE-CPU-2.1.0
19.1

DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing many extensions to the original method.

CCE-CPU-3.0.0
19.1

CCE-GPU-2.1.0
19.1-gpu

ferret

GCC-CPU-2.1.0
7.6.0

Ferret is an interactive computer visualization and analysis environment designed to meet the needs of oceanographers and meteorologists analyzing large and complex gridded data sets.

GCC-CPU-3.0.0
7.6.0-python3

ffmpeg

GCC-GPU-2.1.0
5.1.2-python3

FFmpeg is a complete, cross-platform solution to record, convert and stream audio and video.

GCC-GPU-3.0.0
6.0-python3

gdb

CCE-CPU-2.1.0
13.1-python3

GDB, the GNU Project debugger, allows you to see what is going on ‘inside’ another program while it executes – or what another program was doing at the moment it crashed.

CCE-GPU-2.1.0
13.1-python3

GCC-CPU-2.1.0
13.1-python3

GCC-CPU-3.0.0
13.1-python3

GCC-GPU-2.1.0
13.1-python3

GCC-GPU-3.0.0
13.1-python3

gromacs

CCE-CPU-2.1.0
2023-mpi-omp-plumed-python3

GROMACS is a molecular dynamics package primarily designed for simulations of proteins, lipids and nucleic acids. It was originally developed in the Biophysical Chemistry department of University of Groningen, and is now maintained by contributors in universities and research centers across the world. GROMACS is one of the fastest and most popular software packages available and can run on CPUs as well as GPUs. It is free, open source released under the GNU Lesser General Public License. Before the version 4.6, GROMACS was released under the GNU General Public License.

CCE-CPU-3.0.0
2023.3-mpi-omp-plumed-python3

CCE-GPU-2.1.0
2022.3-mpi-omp-plumed-python3
2023-mpi-omp-plumed-ocl-python3
2023-mpi-omp-plumed-python3

CCE-GPU-3.0.0
2023_amd-mpi-omp-plumed-python3

GCC-CPU-2.1.0
2022.5-mpi-omp-plumed-python3

GCC-CPU-3.0.0
2023.3-mpi-omp-plumed-python3

gsl

GCC-CPU-2.1.0
2.7

The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers. It is free software under the GNU General Public License. The library provides a wide range of mathematical routines such as random number generators, special functions and least-squares fitting. There are over 1000 functions in total with an extensive test suite.

GCC-CPU-3.0.0
2.7.1

hipsycl

CCE-GPU-2.1.0
0.9.4-mpi-python3

hipSYCL is an implementation of the SYCL standard programming model over NVIDIA CUDA/AMD HIP

hpctoolkit

GCC-CPU-2.1.0
2023.03.01-mpi-python3

HPCToolkit is an integrated suite of tools for measurement and analysis of program performance on computers ranging from multicore desktop systems to the nation’s largest supercomputers. By using statistical sampling of timers and hardware performance counters, HPCToolkit collects accurate measurements of a program’s work, resource consumption, and inefficiency and attributes them to the full calling context in which they occur.

GCC-CPU-3.0.0
2023.08.1-mpi-python3

GCC-GPU-2.1.0
2023.03.01-mpi-python3

GCC-GPU-3.0.0
2023.08.1-mpi-python3

hypre

CCE-CPU-2.1.0
2.27.0-mpi

Hypre is a library of high performance preconditioners that features parallel multigrid methods for both structured and unstructured grid problems.

GCC-CPU-2.1.0
2.27.0-mpi

GCC-CPU-3.0.0
2.29.0-mpi

GCC-GPU-2.1.0
2.27.0-mpi-omp

GCC-GPU-3.0.0
2.29.0-mpi-omp

kokkos

CCE-GPU-2.1.0
3.7.01-gpu-omp

Kokkos implements a programming model in C++ for writing performance portable applications targeting all major HPC platforms.

CCE-GPU-3.0.0
4.1.00-gpu-omp

GCC-GPU-2.1.0
3.7.01-gpu-omp

GCC-GPU-3.0.0
4.1.00-gpu-omp

lammps

CCE-CPU-2.1.0
20230802-mpi-omp-plumed-python3

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator.

CCE-CPU-3.0.0
20230802-mpi-omp-plumed-python3

libint

CCE-CPU-2.1.0
2.6.0-python3

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics.

CCE-CPU-3.0.0
2.6.0-python3

GCC-CPU-2.1.0
2.6.0-python3

GCC-CPU-3.0.0
2.6.0-python3

libxc

CCE-CPU-2.1.0
6.1.0

Libxc is a library of exchange-correlation functionals for density- functional theory.

CCE-CPU-3.0.0
6.2.2

GCC-CPU-2.1.0
6.1.0

GCC-CPU-3.0.0
6.2.2

libxsmm

CCE-CPU-2.1.0
1.17-python3

Library for specialized dense and sparse matrix operations, and deep learning primitives.

CCE-CPU-3.0.0
1.17-python3

GCC-CPU-2.1.0
1.17-python3

GCC-CPU-3.0.0
1.17-python3

magma

CCE-GPU-2.1.0
2.7.0-gpu

The MAGMA project aims to develop a dense linear algebra library similar to LAPACK but for heterogeneous/hybrid architectures, starting with current “Multicore+GPU” systems.

CCE-GPU-3.0.0
2.7.2-gpu

GCC-GPU-2.1.0
2.7.0-gpu

GCC-GPU-3.0.0
2.7.2-gpu

metis

CCE-CPU-2.1.0
5.1.0-int64
5.1.0

METIS is a set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices. The algorithms implemented in METIS are based on the multilevel recursive-bisection, multilevel k-way, and multi-constraint partitioning schemes.

CCE-CPU-3.0.0
5.1.0-int64
5.1.0

CCE-GPU-2.1.0
5.1.0

CCE-GPU-3.0.0
5.1.0

GCC-CPU-2.1.0
5.1.0

GCC-CPU-3.0.0
5.1.0

GCC-GPU-2.1.0
5.1.0

GCC-GPU-3.0.0
5.1.0

mmg

CCE-CPU-2.1.0
5.6.0-mpi-python3

Mmg is an open source software for simplicial remeshing. It provides 3 applications and 4 libraries: - the mmg2d application and the libmmg2d library: adaptation and optimization of a two-dimensional triangulation and generation of a triangulation from a set of points or from given boundary edges - the mmgs application and the libmmgs library: adaptation and optimization of a surface triangulation and isovalue discretization - the mmg3d application and the libmmg3d library: adaptation and optimization of a tetrahedral mesh and implicit domain meshing - the libmmg library gathering the libmmg2d, libmmgs and libmmg3d libraries.

CCE-CPU-3.0.0
5.7.1-mpi-python3

CCE-GPU-2.1.0
5.6.0-mpi-python3

CCE-GPU-3.0.0
5.7.1-mpi-python3

GCC-CPU-2.1.0
5.6.0-mpi-python3

GCC-CPU-3.0.0
5.7.1-mpi-python3

GCC-GPU-2.1.0
5.6.0-mpi-python3

GCC-GPU-3.0.0
5.7.1-mpi-python3

mpifileutils

CCE-GPU-2.1.0
0.11.1-mpi

mpiFileUtils is a suite of MPI-based tools to manage large datasets, which may vary from large directory trees to large files. High- performance computing users often generate large datasets with parallel applications that run with many processes (millions in some cases). However those users are then stuck with single-process tools like cp and rm to manage their datasets. This suite provides MPI-based tools to handle typical jobs like copy, remove, and compare for such datasets, providing speedups of up to 20-30x.

CCE-GPU-3.0.0
0.11.1-mpi

namd

GCC-CPU-2.1.0
3.0a9-mpi

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.

GCC-CPU-3.0.0
3.0a13-mpi
3.0b5-mpi

GCC-GPU-3.0.0
3.0a9-mpi

openfoam

GCC-CPU-3.0.0
2306-mpi-int64

Name : openfoam]]) help([[Version: 2306]]) help([[Target : zen4]]) help() help([[OpenFOAM is a GPL-opensource C++ CFD-toolbox. This offering is supported by OpenCFD Ltd, producer and distributor of the OpenFOAM software via www.openfoam.com, and owner of the OPENFOAM trademark. OpenCFD Ltd has been developing and releasing OpenFOAM since its debut in 2004.

parmetis

CCE-CPU-2.1.0
4.0.3-mpi

ParMETIS is an MPI-based parallel library that implements a variety of algorithms for partitioning unstructured graphs, meshes, and for computing fill-reducing orderings of sparse matrices.

CCE-CPU-3.0.0
4.0.3-mpi-python3

GCC-CPU-2.1.0
4.0.3-mpi

GCC-CPU-3.0.0
4.0.3-mpi-python3

petsc

CCE-CPU-2.1.0
3.18.3-mpi-python3

PETSc is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations.

GCC-CPU-2.1.0
3.18.3-mpi-python3

GCC-CPU-3.0.0
3.20.1-mpi-python3

GCC-GPU-2.1.0
3.18.3-mpi-int64-python3

GCC-GPU-3.0.0
3.20.1-mpi-int64-python3

plumed

CCE-CPU-2.1.0
2.8.2-mpi-python3

PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.

CCE-CPU-3.0.0
2.9.0-mpi-python3

GCC-CPU-2.1.0
2.9.0-mpi-python3

scotch

CCE-CPU-2.1.0
7.0.1-mpi

Scotch is a software package for graph and mesh/hypergraph partitioning, graph clustering, and sparse matrix ordering.

CCE-CPU-3.0.0
7.0.4-mpi

GCC-CPU-2.1.0
7.0.1-mpi

GCC-CPU-3.0.0
7.0.4-mpi

siesta

GCC-CPU-2.1.0
4.0.2-mpi

SIESTA performs electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.

GCC-CPU-3.0.0
4.0.2-mpi

slepc

CCE-CPU-2.1.0
3.18.2-mpi-python3

Scalable Library for Eigenvalue Problem Computations.

CCE-CPU-3.0.0
3.20.0-mpi-python3

spack

GCC-CPU-2.1.0
0.20.0-python3

Spack is a multi-platform package manager that builds and installs multiple versions and configurations of software. It works on Linux, macOS, and many supercomputers. Spack is non-destructive: installing a new version of a package does not break existing installations, so many configurations of the same package can coexist.

GCC-CPU-3.0.0
0.20.0-python3

GCC-GPU-2.1.0
0.20.0-python3

user-CPU-2.1.0
0.20.0-python3

user-CPU-3.0.0
0.20.0-python3

user-GPU-2.1.0
0.20.0-python3

user-GPU-3.0.0
0.20.0-python3

sundials

GCC-CPU-2.1.0
6.5.0-mpi-python3

SUNDIALS (SUite of Nonlinear and DIfferential/ALgebraic equation Solvers)

GCC-CPU-3.0.0
6.6.1-mpi-python3

Currently archived products

Software name

CINES Spack modules (environment)

Variant/version

Description

adios2

CCE-CPU-2.0.0
2.7.1-mpi-python3

The Adaptable Input Output System version 2, developed in the Exascale Computing Program

CPE-23.02-aocc-3.2.0-CPU-softs
2.7.1-mpi-python3

CPE-23.02-cce-15.0.1-CPU-softs
2.7.1-mpi-python3

CPE-23.02-gcc-12.2.0-CPU-softs
2.7.1-mpi-python3

GCC-CPU-2.0.0
2.7.1-mpi-python3

aspa

CCE-GPU-2.0.0
master-mpi

A fundamental premise in ExMatEx is that scale-bridging performed in heterogeneous MPMD materials science simulations will place important demands upon the exascale ecosystem that need to be identified and quantified.

CPE-22.11-cce-15.0.0-softs
master-mpi

CPE-23.02-cce-15.0.1-GPU-softs
master-mpi

blitz

CPE-22.11-gcc-11.2.0-softs
1.0.2-python3

N-dimensional arrays for C++

CPE-23.02-gcc-12.2.0-GPU-softs
1.0.2-python3

GCC-GPU-2.0.0
1.0.2-python3

boost

CCE-CPU-2.0.0
1.81.0-mpi-python3

Boost provides free peer-reviewed portable C++ source libraries, emphasizing libraries that work well with the C++ Standard Library. Boost libraries are intended to be widely useful, and usable across a broad spectrum of applications. The Boost license encourages both commercial and non-commercial use.

CCE-GPU-2.0.0
1.81.0-mpi-python3

CPE-22.11-cce-15.0.0-softs
1.80.0-mpi-python3

CPE-22.11-gcc-11.2.0-softs
1.80.0-mpi-python3

CPE-22.11-rocmcc-5.2.3-softs
1.80.0-mpi-python3

CPE-23.02-aocc-3.2.0-CPU-softs
1.81.0-mpi-python3

CPE-23.02-cce-15.0.1-CPU-softs
1.81.0-mpi-python3

CPE-23.02-cce-15.0.1-GPU-softs
1.81.0-mpi-python3

CPE-23.02-gcc-12.2.0-CPU-softs
1.81.0-mpi-python3

CPE-23.02-gcc-12.2.0-GPU-softs
1.81.0-mpi-python3

CPE-23.02-rocmcc-5.3.0-GPU-softs
1.81.0-mpi-python3

GCC-CPU-2.0.0
1.81.0-mpi-python3

GCC-GPU-2.0.0
1.81.0-mpi-python3

cdo

CPE-23.02-cce-15.0.1-CPU-softs
2.1.1-mpi-omp-python3

CDO is a collection of command line Operators to manipulate and analyse Climate and NWP model Data.

cgns

CPE-23.02-aocc-3.2.0-CPU-softs
4.3.0-mpi

The CFD General Notation System (CGNS) provides a general, portable, and extensible standard for the storage and retrieval of computational fluid dynamics (CFD) analysis data.

CPE-23.02-cce-15.0.1-CPU-softs
4.3.0-mpi

CPE-23.02-gcc-12.2.0-CPU-softs
4.3.0-mpi

GCC-CPU-2.0.0
4.3.0-mpi

charmpp

CPE-23.02-gcc-12.2.0-CPU-softs
7.0.0-mpi-omp

Charm++ is a parallel programming framework in C++ supported by an adaptive runtime system, which enhances user productivity and allows programs to run portably from small multicore computers (your laptop) to the largest supercomputers.

GCC-CPU-2.0.0
7.0.0-mpi-omp

cmake

CCE-CPU-2.0.0
3.25.2

A cross-platform, open-source build system. CMake is a family of tools designed to build, test and package software.

CCE-GPU-2.0.0
3.25.2-python3

CPE-22.11-cce-15.0.0-softs
3.25.0-python3

CPE-22.11-gcc-11.2.0-softs
3.25.0-python3

CPE-22.11-rocmcc-5.2.3-softs
3.25.0-python3

CPE-23.02-cce-15.0.1-GPU-softs
3.25.2-python3

CPE-23.02-gcc-12.2.0-GPU-softs
3.25.2-python3

CPE-23.02-rocmcc-5.3.0-GPU-softs
3.25.2-python3

GCC-GPU-2.0.0
3.25.2-python3

cp2k

CPE-22.11-rocmcc-5.2.3-softs
8.1-mpi-omp-python3

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems

CPE-23.02-gcc-12.2.0-CPU-softs
2023.1-mpi-omp-plumed-python3

CPE-23.02-gcc-12.2.0-GPU-softs
2023.1-mpi-elpa-omp-plumed-scalapack-python3

GCC-CPU-2.0.0
2023.1-mpi-omp-plumed-python3

GCC-GPU-2.0.0
2023.1-mpi-elpa-omp-plumed-scalapack-python3

cpmd

CPE-23.02-gcc-12.2.0-CPU-softs
4.3-mpi-omp

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

GCC-CPU-2.0.0
4.3-mpi-omp

dftbplus

CCE-CPU-2.0.0
19.1

DFTB+ is an implementation of the Density Functional based Tight Binding (DFTB) method, containing many extensions to the original method.

CCE-GPU-2.0.0
19.1-gpu

CPE-22.11-cce-15.0.0-softs
19.1-gpu

CPE-23.02-cce-15.0.1-CPU-softs
19.1

CPE-23.02-cce-15.0.1-GPU-softs
19.1-gpu

elpa

CPE-22.11-gcc-11.2.0-softs
2021.11.001-gpu-omp-python3

Eigenvalue solvers for Petaflop-Applications (ELPA)

CPE-23.02-gcc-12.2.0-GPU-softs
2022.11.001-gpu-omp-python3

ffmpeg

CPE-22.11-gcc-11.2.0-softs
4.4.1-python3

FFmpeg is a complete, cross-platform solution to record, convert and stream audio and video.

CPE-23.02-gcc-12.2.0-GPU-softs
5.1.2-python3

GCC-GPU-2.0.0
5.1.2-python3

gdb

CCE-CPU-2.0.0
13.1-python3

GDB, the GNU Project debugger, allows you to see what is going on ‘inside’ another program while it executes – or what another program was doing at the moment it crashed.

CCE-GPU-2.0.0
13.1-python3

CPE-22.11-gcc-11.2.0-softs
12.1-python3

CPE-23.02-aocc-3.2.0-CPU-softs
13.1-python3

CPE-23.02-cce-15.0.1-CPU-softs
13.1-python3

CPE-23.02-cce-15.0.1-GPU-softs
13.1-python3

CPE-23.02-gcc-12.2.0-CPU-softs
13.1-python3

CPE-23.02-gcc-12.2.0-GPU-softs
13.1-python3

CPE-23.02-rocmcc-5.3.0-GPU-softs
13.1-python3

GCC-CPU-2.0.0
13.1-python3

GCC-GPU-2.0.0
13.1-python3

gromacs

CCE-CPU-2.0.0
2023-mpi-omp-plumed-python3

GROMACS is a molecular dynamics package primarily designed for simulations of proteins, lipids and nucleic acids. It was originally developed in the Biophysical Chemistry department of University of Groningen, and is now maintained by contributors in universities and research centers across the world. GROMACS is one of the fastest and most popular software packages available and can run on CPUs as well as GPUs. It is free, open source released under the GNU Lesser General Public License. Before the version 4.6, GROMACS was released under the GNU General Public License.

CCE-GPU-2.0.0
2022.3-mpi-omp-plumed-python3
2023-mpi-omp-plumed-ocl-python3
2023-mpi-omp-plumed-python3

CPE-22.11-cce-15.0.0-softs
2021.4-mpi-omp-plumed-ocl-python3
2022.3-mpi-omp-plumed-python3

CPE-23.02-cce-15.0.1-GPU-softs
2022.3-mpi-omp-plumed-python3
2023-mpi-omp-plumed-ocl-python3

CPE-23.02-gcc-12.2.0-CPU-softs
2022.5-mpi-omp-plumed-python3

GCC-CPU-2.0.0
2022.5-mpi-omp-plumed-python3

hipsycl

CCE-GPU-2.0.0
0.9.4-mpi-python3

hipSYCL is an implementation of the SYCL standard programming model over NVIDIA CUDA/AMD HIP

hpctoolkit

CPE-22.11-gcc-11.2.0-softs
2021.05.15-mpi-python3

HPCToolkit is an integrated suite of tools for measurement and analysis of program performance on computers ranging from multicore desktop systems to the nation’s largest supercomputers. By using statistical sampling of timers and hardware performance counters, HPCToolkit collects accurate measurements of a program’s work, resource consumption, and inefficiency and attributes them to the full calling context in which they occur.

CPE-23.02-gcc-12.2.0-CPU-softs
2023.03.01-mpi-python3

CPE-23.02-gcc-12.2.0-GPU-softs
2023.03.01-mpi-python3

GCC-CPU-2.0.0
2023.03.01-mpi-python3

GCC-GPU-2.0.0
2023.03.01-mpi-python3

hypre

CPE-22.11-cce-15.0.0-softs
2.25.0-mpi-omp

Hypre is a library of high performance preconditioners that features parallel multigrid methods for both structured and unstructured grid problems.

CPE-22.11-gcc-11.2.0-softs
2.25.0-mpi-omp

CPE-22.11-rocmcc-5.2.3-softs
2.25.0-mpi-omp

CPE-23.02-cce-15.0.1-GPU-softs
2.27.0-mpi-omp

CPE-23.02-gcc-12.2.0-GPU-softs
2.27.0-mpi-omp

CPE-23.02-rocmcc-5.3.0-GPU-softs
2.27.0-mpi-omp

GCC-GPU-2.0.0
2.27.0-mpi-omp

kokkos

CCE-GPU-2.0.0
3.7.01-gpu-omp

Kokkos implements a programming model in C++ for writing performance portable applications targeting all major HPC platforms.

CPE-22.11-cce-15.0.0-softs
3.6.01-gpu-omp

CPE-22.11-gcc-11.2.0-softs
3.6.01-gpu-omp

CPE-22.11-rocmcc-5.2.3-softs
3.6.01-gpu-omp

CPE-23.02-cce-15.0.1-GPU-softs
3.7.01-gpu-omp

CPE-23.02-gcc-12.2.0-GPU-softs
3.7.01-gpu-omp

CPE-23.02-rocmcc-5.3.0-GPU-softs
3.7.01-gpu-omp

GCC-GPU-2.0.0
3.7.01-gpu-omp

lammps

CCE-CPU-2.0.0
20220623.3-mpi-omp-plumed-python3

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator.

CPE-22.11-rocmcc-5.2.3-softs
develop-mpi-omp-plumed-python3

CPE-23.02-cce-15.0.1-CPU-softs
develop-mpi-omp-plumed-python3

CPE-23.02-rocmcc-5.3.0-GPU-softs
develop-mpi-omp-plumed-python3

libint

CCE-CPU-2.0.0
2.6.0-python3

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics.

CPE-23.02-aocc-3.2.0-CPU-softs
2.6.0-python3

CPE-23.02-cce-15.0.1-CPU-softs
2.6.0-python3

CPE-23.02-gcc-12.2.0-CPU-softs
2.6.0-python3

GCC-CPU-2.0.0
2.6.0-python3

libxc

CCE-CPU-2.0.0
6.1.0

Libxc is a library of exchange-correlation functionals for density- functional theory.

CPE-23.02-aocc-3.2.0-CPU-softs
6.1.0

CPE-23.02-cce-15.0.1-CPU-softs
6.1.0

CPE-23.02-gcc-12.2.0-CPU-softs
6.1.0

GCC-CPU-2.0.0
6.1.0

libxsmm

CCE-CPU-2.0.0
1.17-python3

Library for specialized dense and sparse matrix operations, and deep learning primitives.

CPE-23.02-aocc-3.2.0-CPU-softs
1.17-python3

CPE-23.02-cce-15.0.1-CPU-softs
1.17-python3

CPE-23.02-gcc-12.2.0-CPU-softs
1.17-python3

GCC-CPU-2.0.0
1.17-python3

magma

CCE-GPU-2.0.0
2.7.0-gpu

The MAGMA project aims to develop a dense linear algebra library similar to LAPACK but for heterogeneous/hybrid architectures, starting with current “Multicore+GPU” systems.

CPE-22.11-cce-15.0.0-softs
2.6.2-gpu

CPE-22.11-gcc-11.2.0-softs
2.6.2-gpu

CPE-22.11-rocmcc-5.2.3-softs
2.6.2-gpu

CPE-23.02-cce-15.0.1-GPU-softs
2.7.0-gpu

CPE-23.02-gcc-12.2.0-GPU-softs
2.7.0-gpu

CPE-23.02-rocmcc-5.3.0-GPU-softs
2.7.0-gpu

GCC-GPU-2.0.0
2.7.0-gpu

metis

CCE-CPU-2.0.0
5.1.0

METIS is a set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices. The algorithms implemented in METIS are based on the multilevel recursive-bisection, multilevel k-way, and multi-constraint partitioning schemes.

CCE-GPU-2.0.0
5.1.0

CPE-22.11-cce-15.0.0-softs
5.1.0

CPE-22.11-gcc-11.2.0-softs
5.1.0

CPE-23.02-aocc-3.2.0-CPU-softs
5.1.0

CPE-23.02-cce-15.0.1-CPU-softs
5.1.0

CPE-23.02-cce-15.0.1-GPU-softs
5.1.0

CPE-23.02-gcc-12.2.0-CPU-softs
5.1.0

CPE-23.02-gcc-12.2.0-GPU-softs
5.1.0

GCC-CPU-2.0.0
5.1.0

GCC-GPU-2.0.0
5.1.0

mmg

CCE-CPU-2.0.0
5.6.0-mpi-python3

Mmg is an open source software for simplicial remeshing. It provides 3 applications and 4 libraries: - the mmg2d application and the libmmg2d library: adaptation and optimization of a two-dimensional triangulation and generation of a triangulation from a set of points or from given boundary edges - the mmgs application and the libmmgs library: adaptation and optimization of a surface triangulation and isovalue discretization - the mmg3d application and the libmmg3d library: adaptation and optimization of a tetrahedral mesh and implicit domain meshing - the libmmg library gathering the libmmg2d, libmmgs and libmmg3d libraries.

CCE-GPU-2.0.0
5.6.0-mpi-python3

CPE-22.11-cce-15.0.0-softs
5.6.0-mpi-python3

CPE-22.11-gcc-11.2.0-softs
5.6.0-mpi-python3

CPE-23.02-aocc-3.2.0-CPU-softs
5.6.0-mpi-python3

CPE-23.02-cce-15.0.1-CPU-softs
5.6.0-mpi-python3

CPE-23.02-cce-15.0.1-GPU-softs
5.6.0-mpi-python3

CPE-23.02-gcc-12.2.0-CPU-softs
5.6.0-mpi-python3

CPE-23.02-gcc-12.2.0-GPU-softs
5.6.0-mpi-python3

GCC-CPU-2.0.0
5.6.0-mpi-python3

GCC-GPU-2.0.0
5.6.0-mpi-python3

mpifileutils

CCE-GPU-2.0.0
0.11.1-mpi

mpiFileUtils is a suite of MPI-based tools to manage large datasets, which may vary from large directory trees to large files. High- performance computing users often generate large datasets with parallel applications that run with many processes (millions in some cases). However those users are then stuck with single-process tools like cp and rm to manage their datasets. This suite provides MPI-based tools to handle typical jobs like copy, remove, and compare for such datasets, providing speedups of up to 20-30x.

CPE-23.02-cce-15.0.1-GPU-softs
0.11.1-mpi

namd

CPE-22.11-gcc-11.2.0-softs
3.0a9-mpi

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.

CPE-23.02-gcc-12.2.0-CPU-softs
3.0a9-mpi

CPE-23.02-gcc-12.2.0-GPU-softs
3.0a9-mpi

GCC-CPU-2.0.0
3.0a9-mpi

nwchem

CPE-23.02-gcc-12.2.0-CPU-softs
7.0.2-mpi-omp-python3

High-performance computational chemistry software

paraview

CPE-22.11-gcc-11.2.0-softs
5.11.0-mpi-python3

ParaView is an open-source, multi-platform data analysis and visualization application. This package includes the Catalyst in-situ library for versions 5.7 and greater, otherwise use the catalyst package.

parmetis

CCE-CPU-2.0.0
4.0.3-mpi

ParMETIS is an MPI-based parallel library that implements a variety of algorithms for partitioning unstructured graphs, meshes, and for computing fill-reducing orderings of sparse matrices.

CPE-23.02-aocc-3.2.0-CPU-softs
4.0.3-mpi

petsc

CCE-CPU-2.0.0
3.18.3-mpi-python3

PETSc is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations.

CPE-22.11-cce-15.0.0-softs
3.18.1-mpi-python3

CPE-23.02-cce-15.0.1-CPU-softs
3.18.3-mpi-python3

plumed

CCE-CPU-2.0.0
2.8.2-mpi-python3

PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.

CPE-23.02-aocc-3.2.0-CPU-softs
2.8.2-mpi-python3

CPE-23.02-cce-15.0.1-CPU-softs
2.8.2-mpi-python3

GCC-CPU-2.0.0
2.9.0-mpi-python3

rust

CPE-22.11-gcc-11.2.0-softs
1.60.0-python3

The Rust programming language toolchain This package can bootstrap any version of the Rust compiler since Rust 1.23. It does this by downloading the platform-appropriate binary distribution of the desired version of the rust compiler, and then building that compiler from source.

scotch

CPE-23.02-cce-15.0.1-CPU-softs
7.0.1-mpi

Scotch is a software package for graph and mesh/hypergraph partitioning, graph clustering, and sparse matrix ordering.

CPE-23.02-gcc-12.2.0-CPU-softs
7.0.1-mpi

GCC-CPU-2.0.0
7.0.1-mpi

siesta

CPE-23.02-gcc-12.2.0-CPU-softs
4.0.2-mpi

SIESTA performs electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.

GCC-CPU-2.0.0
4.0.2-mpi

slepc

CCE-CPU-2.0.0
3.18.2-mpi-python3

Scalable Library for Eigenvalue Problem Computations.

CPE-23.02-cce-15.0.1-CPU-softs
3.18.2-mpi-python3

spack

CPE-22.11-gcc-11.2.0-softs
0.18.1-python3

Spack is a multi-platform package manager that builds and installs multiple versions and configurations of software. It works on Linux, macOS, and many supercomputers. Spack is non-destructive: installing a new version of a package does not break existing installations, so many configurations of the same package can coexist.

CPE-23.02-gcc-12.2.0-CPU-softs
0.20.0-python3

CPE-23.02-gcc-12.2.0-GPU-softs
0.20.0-python3

GCC-CPU-2.0.0
0.20.0-python3

GCC-GPU-2.0.0
0.20.0-python3

user-CPU-2.0.0
0.20.0-python3

user-GPU-2.0.0
0.20.0-python3

sundials

CPE-23.02-gcc-12.2.0-CPU-softs
6.5.0-mpi-python3

SUNDIALS (SUite of Nonlinear and DIfferential/ALgebraic equation Solvers)

GCC-CPU-2.0.0
6.5.0-mpi-python3