Software configuration
Compiler, Job Scheduler, Tools, etc.
| Red Hat Enterprise Linux (OS) |
| HPE Cray Programming Environment |
| Intel oneAPI |
| NVIDIA HPC SDK |
| PBS Professional |
Materials science application software
The following software is currently preinstalled under /home/issp/materiapps/intel. Before execution, call xxxvar.sh (where xxx is the software name) under the software folder. * denotes advanced applications for the Project for advancement of software usability in materials science, ** 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 how to use these software packages are provided at the linked site.
Quantum lattice model solver
| DCore* | Tools for many-body quantum computation using dynamic mean-field theory |
| DSQSS* | Monte Carlo calculation program for quantum many-body lattice models |
| HPhi* | Program package for finite temperature calculations using generic quantum lattice model exact diagonalization and thermodynamically pure quantum states |
| mVMC* | Multivariate 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 placement sampling in irregular systems |
| OpenMX* | First-principles calculation program using localized basis set |
| 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 |
Molecular Dynamics Software
| LAMMPS | Classical molecular dynamics calculation software |
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 |
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 the developer of each application.
In addition, please use the inquiry page to contact us regarding instructions for using the ISSP supercomputer system itself and to report failures.