Open swyant opened 2 years ago
This time with the INPUT lol modecode_deepmd_fd_issue_2-4-22_v2.zip
So it looks like it is working. Basically it was a combination of things.
Unfortunately the calculations are still quite slow due to the model complexity and size of the system. I also used a larger fd cutoff than you did with Si/Ge, so more force constants to iterate through. At the moment, the main system I'm focusing on will probably take 5-6 days on 10 nodes. I also have a smaller interface system (2688) that will hopefully finish by the end of today or sometime tomorrow on ten nodes.
Don't think there's a super easy speed-up.
I'll keep this open even if your temporary solution is working. But I'll keep it mind so we can study large systems with long cutoffs. The problem is that the FCs are allocated on each process, but the memory should be shared across all processes.
Some ideas for a fix:
The FCs are calculated on each process, so maybe I could write them in separate files for each process, like FC2_1, FC2_2, FC2_3, etc.
Distribute the memory among processes, instead of allocating a large FC array on each process.
Issue Summary: I'm using a DeepMD neural network potential to model the AlN-GaN interface, using a ~6000 atom interface model. Im running modecode as mpirun -np ${SLURM_NTASKS} modecode fd 0.01 6.0 1e-8 2 > outfile_ifc2
However, the job immediately dies, with the following or similar slurm error:
I have played around with the neighbor bin skin, the atom sort modify distance, and the finite displacement cutoff, but nothing seems to work.
Attached are the relevant files: modecode_deepmd_fd_issue_2-4-22.zip