NaN running precompiled version in leonardo

yambo-code / yambo

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NaN running precompiled version in leonardo #81

Open mpalummo opened 4 months ago

mpalummo commented 4 months ago

Version

module purge
module load profile/archive
module load yambo/5.2.0--openmpi--4.1.4--nvhpc--23.1

NaN appear in several cases already at the p2y level. Seems related to the size of the system: increasing k-points or bands

sangallidavide commented 4 months ago

Do you have any example which can be used to reproduce this issue ?

sangallidavide commented 4 months ago

I checked the example available in leonardo. I see that the fragmentation over bands is activated. Can you try to run p2y -b 3000 ? I suspect there might be issues with the wf splitter which is almost never tested