[CP2K-user] A rare CUDA bug in 6.1

Anton Kudelin archm... at gmail.com
Thu Jan 10 18:12:53 CET 2019


Hi all!

Since some moment I have getting a program fault (CUDA Error: invalid 
argument) in some cases when ELPA has been setting as a diagonalization 
library. The bug seems to appear when system size exceeds a certain threshold, 
for instance, if one ethanol molecule would be removed from pos.xyz (see 
attachment) calculation will start normally. Another condition is the 
number of ranks/threads, in my case the calculation breaks when np>4 and 
OMP_NUM_THREADS>2 (except 5x3). Does anybody know why CP2K 6.1 behave such 
a way?

Anton K.
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