Supported Software

The software packages supported by RIKEN Center for Computational Science or Research Organization for Information Science and Technology (RIST) are available on Fugaku.

If you have any questions or requests about the packages, please contact to Fugaku Support Site or the dedicated one of each of the packages.

ABINIT-MP

Description	A software for efficient fragment molecular orbital (FMO) calculations
Version	Ver. 1 Rev. 22 / Ver. 2 Rev. 4 / Ver. 2 Rev. 8 / dd1-2024
Manager of developments	Yuji Mochizuki (Rikkyo University)
License	Original type
Provided support	Upon request
How to use	spack load abinitmp@1-22 / spack load abinitmp@2-4 / spack load abinitmp@2-8 / spack load abinitmp@dd1-2024
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_abinit-mp (HPCI PORTAL SITE) https://www.cenav.org/abinit-mp-open_ver-1-rev-22/ https://www.cenav.org/abinit-mp-open_ver-2-rev-4/ https://www.cenav.org/abinit-mp-open_ver-2-rev-8/ https://fmodd.jp/member_contents/manual_ABINIT-MP_V1DD_2024/ (Japanese only / please use the translation environments)
Contact Information	fullmoon@rikkyo.ac.jp

Quantum ESPRESSO

Description	integrated package of Open Source Software, based on the first-principles calculation software “PWscf”, using plane wave basis functions and pseudopotentials.
Version	6.5 / 6.6 / 6.7 / 6.8 / 7.1 / 7.2 / 7.3
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load quantum-espresso Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_qe (HPCI portal site) https://www.quantum-espresso.org/ (official website)

LAMMPS

Description	Open Source Software package for general-purpose classical molecular dynamics.
Version	29Oct2020 / 23Jun2022 update2 / 2Aug2023 update3
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load lammps Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_lammps (HPCI portal site) https://www.lammps.org/#gsc.tab=0 (official website)

GROMACS

Description	Open Source Software package for classical molecular dynamics.
Version	2020.6 / 2021.5 / 2022.4 / 2023.4 / 2024 / 2024.1
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load gromacs Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_gromacs (HPCI portal site) https://www.gromacs.org/ (official website)

OpenFOAM

Description	General-purpose fluid analysis program suite of Open Source Software, based on finite volume method and unstructured grid.
Version	v2012, v2106, v2112, v2206, v2212, v2306, v2312 (OpenCFD version) / 8, 9, 10, 11 (OpenFOAM Foundation version)
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load openfoam (OpenCFD version) or spack load openfoam-org (OpenFOAM Foundation version) Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_openfoam (HPCI portal site) https://www.openfoam.com/ (OpenCFD website) https://openfoam.org/ (OpenFOAM Foundation website)

Fire Dynamics Simulator (FDS)

Description	Open Source Software package for CFD of fire-driven fluid flow.
Version	6.7.9 / 6.8.0
Maintainer	Foundation for Computational Science
How to use	spack load fds Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_fds (HPCI portal site) https://pages.nist.gov/fds-smv/ (official website)

HΦ

Description	Open Source Software package analyzing the quantum many-body lattice models based on the numerical exact diagonalization method.
Version	3.5.0 / 3.5.1
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load hphi Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_hphi (HPCI PORTAL SITE) http://issp-center-dev.github.io/HPhi/index_en.html (official website)

MODYLAS

Description	Open Source Software (license permission required) package for general-purpose classical molecular dynamics.
Version	1.1.0b
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load modylas-new Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_modylas (HPCI PORTAL SITE) http://www.modylas.org/ (official website)

OpenMX

Description	Open Source Software package for the first-principles calculations.
Version	3.9.9
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load openmx Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_openmx (HPCI PORTAL SITE) http://www.openmx-square.org/ (official website)

PHASE/0

Description	First-principles electronic structure calculation program of the plane wave basis by the pseudopotential scheme based on the density functional theory (DFT).
Version	2021.02 / 2023.01
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load phase0 Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_phase0 (HPCI PORTAL SITE) https://azuma.nims.go.jp/software/phase (official website, in Japanese)

SALMON

Description	Open Source Software package based on first-principles calculations targeting researches related to interaction between light and materials.
Version	2.0.2 / 2.1.0 / 2.2.0
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load salmon-tddft Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_salmon (HPCI PORTAL SITE) http://salmon-tddft.jp/ (official website)

SMASH

Description	Open Source Software package for massively parallel quantum chemical calculations.
Version	3.0.0 / 3.0.2
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load smash Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_smash (HPCI PORTAL SITE) https://smash-qc.sourceforge.io/ (official website)

mVMC

Description	Low-energy solver for a wide ranger of quantum lattice models (multi-orbital Hubbard model, Heisenberg model, Kondo-lattice model) by using variational Monte Carlo method.
Version	1.2.0
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load mvmc Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_mvmc (HPCI PORTAL SITE) https://www.pasums.issp.u-tokyo.ac.jp/mvmc/en/ (official website)

AkaiKKR

Description	First-principles calculation program package using the Green’s function method (KKR method).
Version	cpa2002v010 / cpa2021v001 / cpa2021v002
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load akaikkr Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_akaikkr (HPCI PORTAL SITE) http://kkr.issp.u-tokyo.ac.jp/ (official website)

ALAMODE

Description	Open Source Software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids.
Version	1.3.0 / 1.4.2 / 1.5.0
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load alamode Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_alamode (HPCI PORTAL SITE) https://alamode.readthedocs.io/en/latest/ (official website)

Phonopy

Description	Open Source Software package for phonon calculations at harmonic and quasi-harmonic levels.
Version	2.12.0 / 2.20.0
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load py-phonopy Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_phonopy (HPCI PORTAL SITE) https://phonopy.github.io/phonopy/ (official website)

FrontFlow/blue

Description	General-purpose flow solver, which is based on Large eddy simulation (LES) and capable of accurately predicting incompressible unsteady fluid-flows
Version	9.0
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load ffb@9.0 Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_frontflowblue (HPCI PORTAL SITE) http://www.ciss.iis.u-tokyo.ac.jp/project/rss/software/07_info.html (official website, in Japanese)

FrontISTR

Description	Open-source large-scale parallel finite element method (FEM) program for nonlinear structural analysis
Version	v5.4 / v5.0
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load fugaku-frontistr spack load fontistr
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_frontistr (HPCI PORTAL SITE) https://www.frontistr.com/ (official website, in Japanese)

FFX

Description	Flow solver based on the lattice Boltzmann method
Version	67.04(03.01)
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load ffx Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_ffx (HPCI PORTAL SITE)

FFVHC-ACE

Description	High-fidelity compressible flow solver
Version	0.1
Maintainer	Research Organization for Information Science and Technology (RIST)
How to use	spack load ffvhc-ace Please visit the HPCI portal site below for more details.
Webpage	https://www.hpci-office.jp/en/for_users/appli_software/appli_ffvhc-ace (HPCI PORTAL SITE)