2DMAT is a framework for applying a search algorithm to a direct problem solver to find the optimal solution. In  version 1.0, for solving a direct problem, 2DMAT offers the wrapper of the solver for the total-reflection high-energy positron diffraction (TRHEPD) experiment. As algorithms, it offers the Nelder-Mead method, the grid search method, the Bayesian optimization method, and the replica exchange Monte Carlo method. Users can define original direct problem solvers or the search algorithms.


Official Page: http://www.pasums.issp.u-tokyo.ac.jp/2dmat/

GitHub: https://github.com/issp-center-dev/2DMAT

MateriApps: https://ma.issp.u-tokyo.ac.jp/en/app/4999

Installed latest version

2.1.0 (2023/02/01 現在)

How to use 2DMAT on ISSP supercomputer

    • The directory where sample scripts and input files are located:
      • System B

        • /home/issp/materiapps/oneapi_compiler_classic-2023.0.0–openmpi-4.1.5/py2dmat/

      • System C
        • /home/issp/materiapps/PrgEnv-intel_8.3.3
    • How to run 2DMAT

      1.  Preparing the computing environments 
        $ source /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/py2dmat/py2dmatvars.sh
        This will pass the PATH to python3 with the latest version of 2DMAT installed.
      2. Preparing input files
        $ cp -rf /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/py2dmat/py2dmat-2.1.0/sample .
      3. Submitting job

        $ cd sample/py2dmat/mapper
        $ cp /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/py2dmat/sample_jobscript/py2dmat.sh .  
        $ sbatch py2dmat.sh
        A sample script is available in /home/issp/materiapps/oneapi_compiler_classic-2023.0.0–openmpi-4.1.5/py2dmat/sample_jobscript/. Copy the script to the current folder and submit the job. The sequential problem solver sim-trhepd-rheed is also preinstalled.
        The executable file is located at /home/issp/materiapps/oneapi_compiler_classic-2023.0.0–openmpi-4.1.5/sim_trhepd_rheed/.

        Measurement of the number of times used

        • We measure the number of uses of PASUMS software on the ISSP supercomputer. This becomes an important indicator for evaluating the significance of the project, and we appreciate your cooperation. We can also count the number of users who use versions of the software that are not pre-installed, so we would appreciate your cooperation in counting the number of users to help us understand how the software is being used (for details, please click here). 


        • How to use 2DMAT (e.g., create inputs), functions, etc.
        • How to Execute on ISSP Supercomputer System
          • Software Consultation Service for ISSP Supercomputer
            center-apps__at__issp.u-tokyo.ac.jp (please replace __at__ by @)