VASP Forum

Hello,

When running the GPU-accelerated version of Vasp 6.5.1, I noticed my KPOINTS_OPT loop was significantly slower when using hybrid functionals. I checked the GPU utilization of these runs during the SCF loop and during the KPOINTS_OPT loop and noticed that the GPU utilization hovers around 90% during the SCF loop (good) but stays at 0 for KPOINTS_OPT, with CPU utilization increasing. I later tested a PBE run and confirmed the GPU is not used during the KPOINTS_OPT loop.

Is GPU offloading not supported for KPOINTS_OPT?

A few notes:
- KPOINTS_OPT_BATCH had no effect on the GPU utilization
- I run on the Delta (https://docs.ncsa.illinois.edu/systems/ ... index.html) GPU nodes which have up to 4 A100 gpus and 1 AMD 64 core processor. Number of GPUs does not change the fact the utilization goes to 0 during the KPOINTS_OPT step.
- Compilers are the Cray-MPICH compilers, makefile.include attached

This is my first time running KPOINTS_OPT on GPUs so I do not have "working" comparisons or other hardware to test on. In the past I had only run calculations with KPOINTS_OPT on CPUs and never noticed a performance change within the KPOINTS_OPT loop.

Thank you,
Erick

Dear Erick,

Currently the KPOINTS_OPT is not ported to the GPU and therefore you see no GPU utilization. So you have to execute this part of your calculations on the CPU.

All the best Jonathan

Dear Jonathan,

Thank you for your response, this is good to know.

Sincerely,
Erick