Software configuration
Compiler, Job Scheduler, Tools, etc.
| Intel Parallel Studio XE 2020 Cluster Edition |
| AMD Optimizing C/C++ Compiler |
| ARM Forge |
| Slurm Workload Manager |
Materials science application software
The following software is preinstalled under /home/issp/materiapps/intel. Before execution, call xxxvar.sh (where xxx is the name of the software) under the software folder. * denotes applications developed in the Project for advancement of software usability in materials science (PASUMS), ** denotes relevant pre-installed software. *** denotes software that requires a paid license. Please click the link for more information about the software. Note that details on using the software are provided at the linked site.
Quantum lattice model solver
| DCore* | Dynamical mean-field theory tools for quantum many-body systems |
| DSQSS* | Monte Carlo calculation program for quantum many-body lattice models |
| HPhi* | Program package for ground states and finite temperature calculations in quantum lattice models using exact diagonalization and thermal pure quantum states |
| mVMC* | Many-variable variational Monte Carlo calculation program for general quantum lattice models |
| TeNeS* | Ground-state solver for two-dimensional quantum lattice models using tensor network method |
Software related to first principles calculation
| abICS* | Software framework for performing configuration sampling in irregular systems |
| OpenMX* | First-principles calculation program using pseudopotentials and localized basis |
| Quantum ESPRESSO** | First-principles calculation library using pseudopotential method and plane wave basis |
| RESPACK* | First-principles calculation software for evaluating interaction parameters of materials |
| VASP*** | First-principles calculation software using plane wave basis and PAW pseudopotential |
| ESM-RISM* | Software (using Quantum ESPRESSO) for describing the electronic states and reaction types of electrodes using density functional theory and analyzing the distribution of electrolytes using classical solution theory |
| SALMON | First-principles calculation software based on time dependent DFT |
Molecular Dynamics Software
| LAMMPS | Software for classical molecular dynamics calculations |
Miscellaneous (libraries, etc.)
| PHYSBO* | Python library for fast, scalable Bayesian optimization |
| 2DMAT* | A framework for applying search algorithms to sequential problem solvers to find optimal solutions |
| Julia | Programming language for scientific and technical computing |
| Python3 | High-level general-purpose scripting language |
Regarding inquiries
Please click here to submit a question about executing the above applications on the ISSP supercomputer system, etc.
For information on how to use these applications (such as creating inputs) and their features, please contact each application’s developer.
In addition, please use the inquiry page to contact us regarding instructions for using the ISSP supercomputer system and to report failures.