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Query Regarding Simulation Box Size Error in GPUMD

#1404Closedneharajput6342-lgtm 创建于 2026-03-16
Dear GPUMD Developers, I recently recompiled GPUMD with the compute_chunk keyword enabled. I am using a simulation box of size 715 Å × 17.8 Å × 17.8 Å in the x, y, and z directions, respectively. However, when running the simulation, GPUMD throws the following error: Error: The box has a thickness < 2.5 radial cutoffs in a periodic direction, and a thickness > 10 radial cutoffs in another direction. Please increase the periodic direction(s). **I am using the NEP potential for Carbon (version 4)**. **Previously, I ran simulations with the same simulation cell size and potential, and GPUMD did not show this error.** The simulations ran without any issues. NEP parameters used are as follows: se the NEP4 potential with 1 atom type. type 0 (C with Z = 6). radial cutoff = 7 A. angular cutoff = 4 A. MN_radial = 358. enlarged MN_radial = 448. enlarged MN_angular = 89. n_max_radial = 12. n_max_angular = 8. basis_size_radial = 16. basis_size_angular = 12. l_max_3body = 4. l_max_4body = 2. l_max_5body = 1. ANN = 67-100-1. number of neural network parameters = 6901. number of descriptor parameters = 338. total number of parameters = 7239. I would like to understand why this error is appearing now after recompiling with the compute_chunk keyword. Has there been any change in the internal checks related to box dimensions or radial cutoffs when compute_chunk is enabled? I would appreciate your clarification on this matter. Thank you for your time and assistance.
关闭于 2026-03-18 3 条评论