Major changes compared to GPUMD-v2.4.1: Added the Tersoff-mini potential. Added the FCP potential. Added two modal analysis methods (GKMA and HNEMA). Changed the data format in the xyz.in file by removing the has_layer item in the first line. Changed the grammar of the potential keyword and removed the potentials keyword. Added the minimize keyword. Changed the grammar of the compute_shc keyword. Enriched the features of the compute_dos keyword. Added support for dumping the netCDF file. Added support for Windows with MSVC
Enabled O(N) neighbor list algorithm for triclinic box. Enabled triclinic box NPT. Added the stoch...
Bugfix: fixed a bug for the plumed interface 1024 #395 fixed some bugs for the prediction mode in n...
Fixed a bug related to MD simulations with the NEP potential: This bug exists in both GPUMD-v3.0 and...
Major changes: 1) Changed most of the code from C style to C++ style. 2) Added mixed potentials. Tha...
Removed Removed a few empirical potentials (Vashishta, SW, REBO-LJ, and Buckingham-Coulomb) and remo...
Improved the code structure and fixed a few memory bugs introduced in versions 2.0 and 2.1. Changed ...
1) Added the general Tersoff potential (called Tersoff1988), which is applicable to systems with an ...
Major changes compared to GPUMD-v2.6: Improved the accuracy of the NEP potential for multi-componen...
GPUMD-v1.6 new features: -- Added the tabulated Vashishta potential, which is about 2X as fast as th...
Changed the NEP potential from NEP2 to NEP3. Improved the radial functions, again. Added 4-body desc...
In GPUMD-v2.8, the regression accuracy of the NEP potential for single-component system has been dec...
Major changes: Added the Neuroevolution machine learning potentials (NEP) [https://arxiv.org/abs/21...
Major changes: 1) Added a main program for phonon calculations based on harmonic lattice dynamics. ...
Fixed a small bug for the multi-GPU version of NEP about partition direction. #270 Fixed a small bu...
Added NEP2 back (equivalent to the NEP as last released in GPUMD-v3.0). One can use the version keyw...
Enabled O(N) neighbor list algorithm for triclinic box. Enabled triclinic box NPT. Added the stoch...
Bugfix: fixed a bug for the plumed interface 1024 #395 fixed some bugs for the prediction mode in n...
Fixed a bug related to MD simulations with the NEP potential: This bug exists in both GPUMD-v3.0 and...
Major changes: 1) Changed most of the code from C style to C++ style. 2) Added mixed potentials. Tha...
Removed Removed a few empirical potentials (Vashishta, SW, REBO-LJ, and Buckingham-Coulomb) and remo...
Improved the code structure and fixed a few memory bugs introduced in versions 2.0 and 2.1. Changed ...
1) Added the general Tersoff potential (called Tersoff1988), which is applicable to systems with an ...
Major changes compared to GPUMD-v2.6: Improved the accuracy of the NEP potential for multi-componen...
GPUMD-v1.6 new features: -- Added the tabulated Vashishta potential, which is about 2X as fast as th...
Changed the NEP potential from NEP2 to NEP3. Improved the radial functions, again. Added 4-body desc...
In GPUMD-v2.8, the regression accuracy of the NEP potential for single-component system has been dec...
Major changes: Added the Neuroevolution machine learning potentials (NEP) [https://arxiv.org/abs/21...
Major changes: 1) Added a main program for phonon calculations based on harmonic lattice dynamics. ...
Fixed a small bug for the multi-GPU version of NEP about partition direction. #270 Fixed a small bu...
Added NEP2 back (equivalent to the NEP as last released in GPUMD-v3.0). One can use the version keyw...
Enabled O(N) neighbor list algorithm for triclinic box. Enabled triclinic box NPT. Added the stoch...
Bugfix: fixed a bug for the plumed interface 1024 #395 fixed some bugs for the prediction mode in n...
Fixed a bug related to MD simulations with the NEP potential: This bug exists in both GPUMD-v3.0 and...