[CP2K-user] [CP2K:16603] Error from LOCALIZE with CRAZY

'Maximilian Becker' via cp2k cp2k at googlegroups.com
Wed Feb 16 12:00:45 UTC 2022

Dear CP2K community,

I am currently doing a rerun on a fairly large system ~4500 electrons on 
CP2K 7.1 and I am having a lot of trobules with localizing Wannier 
functions. The Jacobi Method isn't really feasible for the size of my 
system but CRAZY refuses to do any more interations than precisely 475.  

Irrespectively for which frame of my trajectory I do a rerun and what 
parameters I set for MAX_CRAZY_ANGLE and MAX_ITER (unless i set less then 
475 here) my job crashes after exactly 475 CRAZY iterations with no useful 
error message at all:

CRAZY|    472 155261.648308837      0.3872E-01  0.1354E-02  0.1000E+00
CRAZY|    473 155261.647992566      0.3852E-01  0.1347E-02  0.1000E+00
CRAZY|    474 155261.647680326      0.3831E-01  0.1340E-02  0.1000E+00
CRAZY|    475 155261.647372070      0.3811E-01  0.1333E-02  0.1000E+00
Primary job  terminated normally, but 1 process returned a non-zero exit 
code. Per user-direction, the job has been aborted.
mpirun noticed that process rank 112 with PID 639237 on node bcn1003 exited 
on signal 9 (Killed).

Does anyone have an idea why that happens and how to solve it?

Many thanks already,

Maximilian Becker

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/7f0b022b-34be-49ab-bf8d-89b322708c48n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220216/13cec673/attachment.htm>

More information about the CP2K-user mailing list