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Release Notes

  • 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.