Hi everyone,
I am experimenting with GPUs using qe-7.0 and 7.1. Both versions have been
compiled with Nvidia HPC SDK 22.11-CUDA 11.8 and Nvidia HPC SDK 22.9-CUDA 11.7.
The workstation is comprised of a single node that houses a 32-core AMD CPU
(Ubuntu server 22.04), 64 GB of memory, and x4 Nvidia P100 GPU (a total of 64
GB RAM).
The problem occurs when using Cuda-aware MPI in a relax job of a surface with
vacuum and running mpirun -np 8 pw.x -nk 4 -nd 1 -inp input > output.
The following CRASH message arises:
task # 3
from addusdens_gpu : error # 1
cannot allocate aux2_d
I have read in the forum that this generally means you are out of GPU memory.
However, when I see the output file (and from my experience with this system),
the estimated total dynamical RAM is much lower than the 64 GB RAM from the
4xP100 GPUs:
Estimated max dynamical RAM per process > 3.47 GB
Estimated total dynamical RAM > 24.30 GB
As I indicated above, this issue arises when using Cuda-aware MPI; without this
option, the job is done normally.
Is this CRASH related to the amount of GPU memory? or is there something I am
missing in the compilation process? Any advice?
I attached the input, output, and CRASH files, along with the make.inc in the
following link:
[https://res-geo.cdn.office.net/assets/mail/file-icon/png/folder_16x16.png]files-qe<https://dauam-my.sharepoint.com/:f:/g/personal/nelson_naveas_estudiante_uam_es/EijZWGjLWQ9Ct8eQO2tGpqcBw-m0s_JKK3R-Cf8LVMIy0g?e=5ycU1G>
Thank you for your time and consideration in advance!
Best regards
Nelson Naveas
Ph.D. student
Applied Physics Department
Universidad Autónoma de Madrid
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