The convergence speed of NEP training has been significantly improved in most cases. Changed movie.xyz form the simplest XYZ format to an extended XYZ format. Used atom symbols in restart.out for NEP potentials. Reported an error message if NPT is used with triclinic box. Fixed a hidden bug related to variable initialization
1) Added the general Tersoff potential (called Tersoff1988), which is applicable to systems with an ...
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...
Added NEP4, which can be chosen by using the version keyword in nep.in. It is now the default versi...
Enabled using a batchsize in NEP training (Therefore, one more line is added to nep.in). Now NEP ne...
Bugfix: fixed a bug for the plumed interface 1024 #395 fixed some bugs for the prediction mode in n...
Added NEP2 back (equivalent to the NEP as last released in GPUMD-v3.0). One can use the version keyw...
Fixed a bug related to MD simulations with the NEP potential: This bug exists in both GPUMD-v3.0 and...
Bugfix: fixed a bug for the plumed interface when the number of atoms exceeds 1024 #339 fixed a fil...
Enabled O(N) neighbor list algorithm for triclinic box. Enabled triclinic box NPT. Added the stoch...
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...
In GPUMD-v2.8, the regression accuracy of the NEP potential for single-component system has been dec...
Major changes compared to GPUMD-v2.6: Improved the accuracy of the NEP potential for multi-componen...
Removed the phonon executable, and added the compute_phonon keyword in run.in to do phonon dispersio...
1) Added the general Tersoff potential (called Tersoff1988), which is applicable to systems with an ...
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...
Added NEP4, which can be chosen by using the version keyword in nep.in. It is now the default versi...
Enabled using a batchsize in NEP training (Therefore, one more line is added to nep.in). Now NEP ne...
Bugfix: fixed a bug for the plumed interface 1024 #395 fixed some bugs for the prediction mode in n...
Added NEP2 back (equivalent to the NEP as last released in GPUMD-v3.0). One can use the version keyw...
Fixed a bug related to MD simulations with the NEP potential: This bug exists in both GPUMD-v3.0 and...
Bugfix: fixed a bug for the plumed interface when the number of atoms exceeds 1024 #339 fixed a fil...
Enabled O(N) neighbor list algorithm for triclinic box. Enabled triclinic box NPT. Added the stoch...
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...
In GPUMD-v2.8, the regression accuracy of the NEP potential for single-component system has been dec...
Major changes compared to GPUMD-v2.6: Improved the accuracy of the NEP potential for multi-componen...
Removed the phonon executable, and added the compute_phonon keyword in run.in to do phonon dispersio...
1) Added the general Tersoff potential (called Tersoff1988), which is applicable to systems with an ...
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...
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