CELL_OPT won't advance past 1st optimization step

[Ray Schireman]

Hi all,

I'm attempting to optimize an organic solid with a direct cell opt, but the simulation gets stuck at the first BFGS step. The simulation is still running (CPU resources are being consumed), but nothing is happening. The internal pressure is huge at step 0, but I'm not sure how to fix that. I've attached the input and output files, any help would be appreciated.

Thank you for your time,

Ray

[Krack Matthias (PSI)]

Hi Ray

 

It is possible that your job is hanging because you are using ELPA. Try to use the ScaLAPACK library instead by adding the keyword PREFERRED_DIAG_LIBRARY SL in the input section &GLOBAL.

 

HTH

 

Matthias

--
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+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d37314e1-b5d6-4896-a8a8-14863857c8edn%40googlegroups.com.

[Ray Schireman]

That worked, thank you!

Ray