Release Notes

  • Major update to version 1.1.0 on 1 Mar. 2023:

    Parallelization performance has been improved by a new MPI communication algorithm, namely the minimum transferred data (MTD) method. Arithmetic performance in the fast multipole method (FMM) has been improved by replacing the spherical harmonics with the solid harmonics and by applying mathematical tricks that reduce the number of arithmetic operations in the FMM.
    Date structure suite for vectorized arithmetic operations by the SIMD has been incorporated at the calculation hotspots.

    MD simulations with rectangular or parallelepiped unit cell are now available.
    In addition to the FMM, the Ewald method and particle mesh Ewald (PME) method have been available for calculation of the Coulombic interaction.
    The OPLS (Optimized Potentials for Liquid Simulations) forcefield and GAFF (General Amber Force Field) are now available. Morse-like potential functions to allow breaking of chemical bond is also introduced.
    Various kinds of statistical ensembles (full-flexible NPT, semi-isotropic NPT, etc.) is selectable now.
    The options which allow deformation of the simulation box are now available.
    A tool to convert GROMACS inputs into MODYLAS inputs has been incorporated.

  • Update to version 1.0.4 on 6 Jul. 2015:

    Correction of bug which caused slowdown of the program execution (ver.1.0.3 only): This bug occurred when interval of output of .dcd file or .mdtrj.bin file was not explicitly set in .mddef file by "interval" variable. Its default value is 1, thus unnecessary communications to gather trajectory for output were performed per MD step. (followed by small bug fix on 7 Jul. 2015).

  • Update to version 1.0.3 on 27-Jan.2015:

    Implementation of subroutines for thermodynamic integration (compile with -DSEGSHAKE, see also sample/Met2)
    Support of MPI parallel execution with NPROCS less than 8 (complile with -DONEPROC_AXIS)
    Support of output of trajectory in dcd format (add dcd=yes, and <trjdcd> tag in .mddef file, see also sample/Met2)

  • Update to version 1.0.2 on 4-Nov.2014:

    Addition of documents in English
    Correction of sample inputs

  • Update to version 1.0.1 on 26-Aug.2014.

  • Update MODYLAS 1.0.0 Reference Manual on 15-Apr. 2014.

  • New release MODYLAS 1.0.0 on 1-Apr. 2014.

  • New release MODYLAS 0.9.0-beta on 24-Sep. 2013.