Releases: brucefan1983/GPUMD
GPUMD-v2.1
Implemented (by the new contributor Alexander J. Gabourie) a general version of
the spectral heat current (SHC) method. The previous version assumed that one
atom from one group of the interface has at most one neighbor from the other group
of the (imaginary) interface.
GPUMD-v2.0
- Added the Langevin thermostat using the algorithm by Bussi and Parrinello.
- Added the Bussi-Donadio-Parrinello thermostat.
GPUMD-v1.9
There are not many changes for this version, but I decide to make a new release because some bugs have been fixed after v1.8. The users may want to check what kind of bugs have been fixed in the last few commits. Most runs will not be affected by those bugs.
GPUMD-v1.8
Major changes:
- Changed most of the code from C style to C++ style.
- Added mixed potentials. That is, one can, if needed, use more than one potential
for a system. - Implemented the HNEMD method for all the potentials.
GPUMD-v1.7
-
Changed about half of the code from C style to C++ style.
-
Added the homogeneous nonequilibrium molecular dynamics (HNEMD) method for heat transport with many-body potentials [https://arxiv.org/abs/1805.00277]. Currently, we have only implemented this method for the Tersoff and the SW potentials. We will add this method to all the other potentials in the future.
GPUMD-v1.6
GPUMD-v1.6 new features:
-- Added the tabulated Vashishta potential, which is about 2X as fast as the analytical version when the relative force error is about 1.0e-6.
-- The performance of the Analytical Vashishta potential is improved by about 14%.
GPUMD-v1.5
Implemented the general two-element Stillinger-Weber (SW) potential. The SW potential for black phosphorene introduced in v1.1 is of this type and has been removed.
GPUMD-v1.4
GPUMD-v1.4 new features:
Added the Vashishta potential.
GPUMD-v1.3
New features in GPUMD-v1.3:
Added the REBO (reactive empirical bond-order) potential for Mo-S systems developed by Liang et al.. Note that the Lennard-Jones part was not included.
GPUMD-v1.2
GPUMD-v1.2 new features:
The velocity.cu file has been updated. In the updated version, the initial velocities have zero angular momentum as well as zero linear momentum. Only the linear momentum is zero in the older versions.