Option to set number of GPUs to use in GPUNEP
Currently, there is no option to set number of GPUs to Use. Would be a nice option to have ?
GPUNEP failed for PbTe potential when my system had 4 GPUs with the following error, as the system is too small.
The error raised is also not very informative in this case.
Tried running gpumd independently on the input files generated in the previous step and then error was bit more informative and then limiting to use 1 GPU, solved the issue.
Related to https://github.com/openjournals/joss-reviews/issues/6264
Edited by Aakash Naik