# GPUMD-v4.9 * The `nep` executable: * Increased the allowed maximum value of gobal ZBL cutoff to 3 Angstrom. #1329 * The `gpumd` executable: * Usage of `compute_rdf` is simplified. There is no need to specify the atom pairs any more and the code will calculate the partial RDFs for all atom pairs. Also, the calculation is sped up and the memory usage is reduced. https://github.com/brucefan1983/GPUMD/pull/1336 * Most of the potentials are sped up via improved neighbor list constuction. #1354

# GPUMD-v4.7 * Updates for the `nep` executable: * Changed to use a new typewise cutoff scheme, in which one can specify a set of radial and angular cutoffs for each species. #1263 * Changed to use a new ZBL typewise cutoff scheme, in which the inner cutoff is set to 0 instead of half of the outer cutoff, and the default factor is changed from 0.65 to a better value of 0.7. #1265 #1274 We suggest the following usage for adding the ZBL potential: ``` zbl 2.5 use_typewise_cutoff_zbl 0.7 ``` * Updated a tool to enable the extraction of Born effective charge (BEC) from VASP output. #1272 * Updates for the `gpumd` executable: * Removed the `-DUSE_TABLE` compliling flag, as this feature does not lead to significant gain of computational performance and has some restrictions. #1258 * Added the `add_spring` keyword to support friction simulation. #1273 * Added the `kspace` keyword to switch between PPPM and Ewald for `qNEP` in MD simulation. #1256 #1193

# New features * The new features released here actually have been developed during the past several months. They only become mature now. The features are about the new `qNEP` method, where `q` stands for charge. In this method, partial charges are assigned to the atoms and the electrostatic (ES) energy for the systems is calculated. The ES energy is combined with the original NEP energy to fit to the target energy. In this way, the partial charges on the atoms can be self-consistently determined. The relevant new and updated keywords are as follows: * New keyword `charge_mode` for the `nep` executable * New keyword `compute_dpdt` for the `gpumd` executable * Updated `dump_xyz` keyword for the `gpumd` executable * Updated `add_efield` keyword for the `gpumd` executable Detailed descriptions of the techniques will be presented in a research paper. # Bug fixes and improvements * Making the reading of EAM/alloy potential files more robust. #1226

# New features for the `gpumd` executable: * Added the ADP potential. #1185

# New features for the `gpumd` executable: * Added a `compute_orientorder` keyword to calculate the Steinhardt bond-orientational order parameter. #1134 # Bug fixes and improvements for the `nep` executable: * Fixed a bug in the training of the temperature-NEP model. #1149 * Extended the `save_potential` keyword to allow for saving the `nep.restart` file periodically. #1142 # Bug fixes and improvements for the `gpumd` executable: * Fixed a bug for the `minimize fire` keyword when the simulation box is small. #1164 * Fixed a bug in `mc vcsgc` when only a group of atoms are active. #1167 * Fixed an integer overflow problem for `ensemble ti_spring` during parameter checking. #1148 * Improved the robustness for `ensemble npt_mttk` by more stringent input requirements. #1144 * Extended the `active` keyword to support outputting the per atom uncertainties to `active.xyz`. #1139

# GPUMD-v4.3 ## New features: * Added the Tersoff-ILP potential model: #1127 #1062 ## Bug fixes and improvements: * Improved the minimizer slightly: #1068 * Improved the `compute_msd` keyword with multiple groups: #1087 #1085 * Fixed a bug for training NEP with multiple GPUs: #1098 * NEP-MD is sped up for the "small-box" case: #1122

# GPUMD-v4.2 * Improved robustness of `ensemble nphug`. #1057 * Allowed for using the `move` keyword in `ensemble heat_lan` to enable nanoindentation simulation with a fixed layer (`fix`), a thermostated layer (`ensemble heat_lan` with zero temperature difference in two groups), a Newtonian layer (nothing), and a moving part (`move`). #1056 * Allowed for dumping grouping methods using the `dump_xyz` keyword. #1054 * Allowed for computing the MSD for all the groups in a grouping method in one go. #1051 * Fixed a bug for the `compute_extrapolation` keyword, which occurs when calculating the extrapolation grade of a system with fewer number of chemical types than that in `nep.txt` (such as H2O for a H-O-Cl nep potential). #1045 * Fixed a small bug in `ensemble ti_liquid`. #1041

# GPUMD-v4.1 This version contains some bug fixes and improvements for GPUMD-v4.0: * Fixed compiling issue for PLUMED introduced in GPUMD-v4.0. #1008 * Fixed PIMD-NPT (isotropic and orthogonal cases) bugs introduced in GPUMD-v4.0. #1035 * Added the `save_potential` keyword in `nep.in` that is useful for saving potential models frequently during fine-tuning of the NEP89 model. #1012 #1031 * Small improvements for `ensemble ti_as` and bug fix for `dump_shock_nemd`. #1022