Versions of GPUMD

Jump to navigation Jump to search

Released versions of GPUMD
Version Date of release Major changes relative to the previous version
GPUMD-v1.0 Aug 13, 2017 The first version of GPUMD.
GPUMD-v1.1 Aug 30, 2017 Added a potential describing single-layer black phosphorene (but the implementation is incorrect and was corrected in GPUMD-v1.5).
GPUMD-v1.2 Sep 25, 2017 Zero the angular momentum when initializing the velocities.
GPUMD-v1.3 Oct 12, 2017 Added a REBO (without LJ) potential for Mo-S systems.
GPUMD-v1.4 Dec 24, 2017 Added the Vashishta potential.
GPUMD-v1.5 Jan 24, 2018 Added the general two-element SW potential.
GPUMD-v1.6 Mar 4, 2018 Improved the performance of the Vashishta potential.
GPUMD-v1.7 Jun 30, 2018 Added the HNEMD method for the Tersoff and SW potentials.
GPUMD-v1.8 Jul 26, 2018 1) Added the HNEMD method for all the potentials. 2) Added support for hybrid potentials.
GPUMD-v1.9 Oct 9, 2018 Corrected a couple of memory bugs.
GPUMD-v2.0 Nov 23, 2018 Added the Langevin thermostat and the BDP thermostat.
GPUMD-v2.1 Dec 14, 2018 Implemented a more general version of the SHC method.
GPUMD-v2.2 Jan 19, 2019 1) Fixed a few memory bugs introduced in GPUMD-v2.0 and GPUMD-v2.1. 2) Changed the data format in the file and removed the file. 3) Changed the output of the dump_position command from xyz.out to 4) Added a dump_restart command which can produce a restart.out file. 5) The compute_temp command has been replaced by the more general compute command. 6) Added the deform command, which can be used to compute the stress-strain relation.
GPUMD-v2.3 Feb 20, 2019 1) Added the general Tersoff potential, which is applicable to systems with an arbitrary number of atom types. The added version is as general as the Tersoff potential in LAMMPS. 2) Added the support of triclinic box (but it currently cannot be used together with the NPT ensemble).
GPUMD-v2.4 Apr 20, 2019 1) Added a main program for phonon calculations based on harmonic lattice dynamics. 2) Improved the calculation of the vibrational density of states from the velocity autocorrelation function.
GPUMD-v2.4.1 Apr 20, 2019 Corrected makefile.phonon, which is incorrect as in GPUMD-v2.4.
To be released Summer of 2020 1) Added the Tersoff-mini potential. 2) Added the FCP potential. 3) Added a modal analysis method. 4) Changed the data format in the file by removing the has_layer item in the first line. 5) Changed the grammar of the potential keyword and removed the potentials keyword. 6) Added the minimize keyword. 7) Changed the grammar of the compute_shc keyword. 8) Enriched the features of the compute_dos keyword by allowing for calculating the DOS for all the groups. 9) Added support for dumping the NETCDF file. 10) Added support for Windows with MSVC.