[CP2K-user] number of g-vectors for grid

[Hans Pabst]

For a given workload (LiHFX <https://www.cp2k.org/performance#lih-hfx>), I 
was successfully running with 128 nodes (6144 cores). However, with more 
nodes, CP2K 6.1 release as well as v7.0-dev terminates with a runtime 
condition where the number of g-vectors of the PW-grid does not meet the 
following criterion: CPASSERT(pw_grid%ngpts_cut_local == gpt), which is at 
line #1608 in CP2K/master. I ran with all preferrable node-counts beyond 
128, but it always hits the assertion. I understand that one can 
overdecompose a workload (or otherwise hit a condition that is simply not 
possible for a given input). However, with LiHFX in particular, there are 
results published that ran successfully on way more nodes/cores. Given the 
latter, I wonder if I am trapped by some mistake. Do you have an advice on 
how to best run this workload? I was already using preferrable rank/thread 
combinations and of course relying on the hybrid binary (PSMP). Is there an 
adjustment of LIBINT settings needed (-D__LIBINT_MAX_AM=7 
-D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4)?
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