GPUMD-v4.9.1

[brucefan1983]

GPUMD-v4.9.1

• The nep executable:
  • Output target stress as -1e6 as stated in the documentation. Previously they were large negative values but not exactly this one. record reference stress to be -1e6 #1364
• The gpumd executable:
  • Fix a bug introduced GPUMD-v4.9, which is relevant when a periodic box thickness is between $2.5 r_c$ and $2.5 (r_c+1)$ for NEP and qNEP models, running in a single GPU, where $r_c$ is the radial cutoff radius, and the number $1$ refers to the skin distance of 1 Angstrom. In this case, some neighbor atoms were counted twice. fix a bug introduced in 4.9 #1370
  • Fix a bug for the ensemble ti_rs keyword when the product of tswitch and tequil exceeds INT_MAX ($2^{31} -1$). fix a reporting bug #1366

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This discussion was created from the release GPUMD-v4.9.1.