I was recently running a long MD simulation using GROMACS 2020.2. The system unexpectedly approximately 1/2 of the way through due to a segmentation fault.
I attempted a restart using teh following command and the checkpoint command
gmx mdrun -s md.tpr -cpi md.cpt -v -deffnm md -append -gpu_id 01
The following error occurs:
Error in user input:
You requested mdrun to use GPUs with IDs 01, but that includes the following
incompatible GPUs: 0,1. Request only compatible GPUs.
The part that I don't understand is that the md.log from the previous successfully run segment of the simulation indicated that the GPUs were correctly identified and worked together without problems.
GPU info:
Number of GPUs detectted: 3
#0: NVIDIA GeFORce RTX 2080 Ti, compute cap.: 7.5, ECC: no, stat: compatible
#1 NVIDIA GeFORce RTX 2080 Ti, compute cap.: 7.5, ECC: no, stat: compatible
#2 NVIDIA Quadro K600, compute cap.: 3.0, ECC: no, stat: compatible
Feedback would be much appreciated.
Regards,
CW
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