[CP2K-user] Dipole Correction Error

Andres Ricardo Leon Garzon andres... at gmail.com
Fri Feb 15 09:08:29 UTC 2019

Dear CP2K users,

I am doing surface calculations on CP2K compiled with the XCONFIGURE 
wrapper (https://xconfigure.readthedocs.io/en/latest/). However, I get the 
error "Dipole correction needs more vacuum space above the surface" after 
performing a couple of optimization steps. What is curious is that error is 
architecture related. The error occurred only on Intel skylake processor 
while on a haswell processor the calculation ran smoothly. On both 
architectures, the code was compiled employing the GNU compilers with AVX2 
and O2 flags and linked with ELPA, LIBXC, LIBINT and LIBXSMM.

This error has been already discussed previously 
in https://groups.google.com/forum/#!msg/cp2k/6gYt5KtzzrE/ahuihJ0dBAAJ but 
I am not sure if that applies in this case.

Do you have any idea what might be the problem?

Best Regards,

Andres Ricardo Leon Garzon
Postdoctoral Fellow

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