GPUMD-v4.9

GPUMD-v4.9

• The nep executable:
  • Increased the allowed maximum value of global 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. #1336
  • Most of the potentials are sped up via improved neighbor list constuction. #1354