When using the keyword "replicate" in GPUMD for supercell expansion, an error occurred: force/neighbor.cu, invalid argument.

GPUMD
1

When using the keyword “replicate” in GPUMD for supercell expansion, an error occurred:

0b0991e131f465c9db80c5c26b6ab3cb
0b0991e131f465c9db80c5c26b6ab3cb673×872 45.8 KB

67923be287fde2210e68aff550cc3c3a
67923be287fde2210e68aff550cc3c3a1620×236 15.8 KB

a35abb9bd248e5f3c7fcf9e9009a42f9
a35abb9bd248e5f3c7fcf9e9009a42f9845×962 23.1 KB

2

The error was caused by the subtlety of the replicate keyword, which must be put before the potential keyword (check the documentation here: replicate — GPUMD documentation).

3

Thank you for your reply. I got a deeper understanding about supercell expansion.