Query Regarding Simulation Box Size Error in GPUMD
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