GPUMD-v3.4

• Removed
  • Removed a few empirical potentials (Vashishta, SW, REBO-LJ, and Buckingham-Coulomb) and removed the hybrid-potential scheme. For those who want to use these features, GPUMD-v3.3.1 will be the best choice.
  • There will not be a list of atom types (integers) after the potential filename for the potential keyword.
  • There will be no support for "hybrid" potentials. One should write the potential keyword once and only once in run.in.
  • Removed the neighbor keyword in run.in. The code will build the neighbor list at each step with the potential cutoff. The user does not need to estimate a neighbor list size now. For NEP models, the information of neighbor list size will be recorded into nep.txt. For empirical potentials, the code has chosen reasonable neighbor list sizes.
  • Removed the so-called "driver input file" for both the gpumd and nep executables.
• Changed
  • Changed xyz.in to model.xyz, and changed train.in/test.in to train.xyz/test.xyz. All the .xyz files are in the extended XYZ format. See the manual pages https://gpumd.zheyongfan.org/index.php/The_model.xyz_input_file and https://gpumd.zheyongfan.org/index.php/The_train.xyz_input_file for details on the extended XYZ format.
• Added
  • Added multi-GPU (single-node) support for both training and MD simulation with the NEP model. The code will use all the GPUs available. The available GPUs can be set by running e.g. export CUDA_VISIBLE_DEVICES=0,1 (0 and 1 are the IDs of the GPUs to be used) in the command line or by specifying something in a job-submission script in a cluster.