Fixed a bug for velocity initialization in linear-chain systems. Added off-diagonal pressure components to thermo.out Changed to use the Voigt notation related to the ensemble npt_ber, ensemble npt_scr and change_box commands
The file makefile.phonon in GPUMD-v2.4 is incorrect. It has been corrected in GPUMD-v2.4.1
1) Changed about half of the code from C style to C++ style. 2) Added the homogeneous nonequilibrium...
GPUMD-v1.6 new features: -- Added the tabulated Vashishta potential, which is about 2X as fast as th...
Major changes compared to GPUMD-v2.5: Created Jupyter notebooks (with Python 3) as the new tutorial...
Bugfix: The target temperature in ensemble nvt_lan keeps to be the initial one, not changing linearl...
Bugfix: fixed a bug for the plumed interface when the number of atoms exceeds 1024 #339 fixed a fil...
The velocity.cu file has been updated. In the updated version, the initial velocities have zero angu...
Major changes: 1) Added a main program for phonon calculations based on harmonic lattice dynamics. ...
The convergence speed of NEP training has been significantly improved in most cases. Changed movie.x...
Removed the phonon executable, and added the compute_phonon keyword in run.in to do phonon dispersio...
Major changes: Added the Neuroevolution machine learning potentials (NEP) [https://arxiv.org/abs/21...
Fixed a small bug for the multi-GPU version of NEP about partition direction. #270 Fixed a small bu...
Bugfix: fixed a bug for the plumed interface 1024 #395 fixed some bugs for the prediction mode in n...
1) Added the Langevin thermostat using the algorithm by Bussi and Parrinello. 2) Added the Bussi-Don...
Improved the code structure and fixed a few memory bugs introduced in versions 2.0 and 2.1. Changed ...
The file makefile.phonon in GPUMD-v2.4 is incorrect. It has been corrected in GPUMD-v2.4.1
1) Changed about half of the code from C style to C++ style. 2) Added the homogeneous nonequilibrium...
GPUMD-v1.6 new features: -- Added the tabulated Vashishta potential, which is about 2X as fast as th...
Major changes compared to GPUMD-v2.5: Created Jupyter notebooks (with Python 3) as the new tutorial...
Bugfix: The target temperature in ensemble nvt_lan keeps to be the initial one, not changing linearl...
Bugfix: fixed a bug for the plumed interface when the number of atoms exceeds 1024 #339 fixed a fil...
The velocity.cu file has been updated. In the updated version, the initial velocities have zero angu...
Major changes: 1) Added a main program for phonon calculations based on harmonic lattice dynamics. ...
The convergence speed of NEP training has been significantly improved in most cases. Changed movie.x...
Removed the phonon executable, and added the compute_phonon keyword in run.in to do phonon dispersio...
Major changes: Added the Neuroevolution machine learning potentials (NEP) [https://arxiv.org/abs/21...
Fixed a small bug for the multi-GPU version of NEP about partition direction. #270 Fixed a small bu...
Bugfix: fixed a bug for the plumed interface 1024 #395 fixed some bugs for the prediction mode in n...
1) Added the Langevin thermostat using the algorithm by Bussi and Parrinello. 2) Added the Bussi-Don...
Improved the code structure and fixed a few memory bugs introduced in versions 2.0 and 2.1. Changed ...
The file makefile.phonon in GPUMD-v2.4 is incorrect. It has been corrected in GPUMD-v2.4.1
1) Changed about half of the code from C style to C++ style. 2) Added the homogeneous nonequilibrium...
GPUMD-v1.6 new features: -- Added the tabulated Vashishta potential, which is about 2X as fast as th...
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