[CP2K-user] [CP2K:16712] CPASSERT failed error on GPU executable but not on CPU executable

adl233 adityadlele at gmail.com
Mon Mar 14 21:36:38 UTC 2022

Hello CP2K users,

I am running into CPASSERT failed error (pw/pw_grids.F:1753) on gpu enabled 
CP2K 7.1. I am able to run the same calculation with cpu version of the 
code with 20 cores and 12 gb memory per core. Both examples are run with 
the ssmp executable.

The gpu version of the code runs the calculations if the energy cutoff is 
reduced to 900 from 1200. What is needed if I am to run the calculations 
with a 1200 cutoff? (I tried increasing memory and number of core--even 
higher than cpu-only execution). Is this limited by GPU memory?

I want to run it on the gpu-version as it gives me a decent speedup.


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