fort.62 issue

pcazade

Hello,

I'm running an elastic and piezolectric calculation that stops due to an error when reading the fort.62 file. Please find below the error message provided by Slurm (scheduler manager):

forrtl: Invalid argument
forrtl: severe (24): end-of-file during read, unit 62, file fort.62

The error happens at the end of the first strain step or at the beginning of the second, though the output file was not updated.

Is there a solution to this error? It happened twice in a row. Is it possible to restart a piezoelectric/elastic calculation?

Kind regards,
Pierre

Aleks

Hi Pierre,
Could you upload your input/output files for cross-checking? And and relevant fort files that contain some errors.
Cheers,
Aleks

pcazade

Sure. Here they are.

gggh-opt.d12
gggh-opt.out

aerba

Hi,

Just a couple of comments:

Are you starting from a fully optimized structure? I ask because the following warning is printed in your output file:

WARNING!! FORCE   9 AT CENTRAL POINT IS GREATER THAN 10^-4. OPTIMIZE THE STRUCTURE AND RE-RUN

Anisotropic shrinking factors are not fully supported by ELAPIEZO calculations, which may be at the origin of the problem you are experiencing. I would advise to try running the calculation with an isotropic shrinking factor. Something like:

SHRINK
3 3

Let us know if this helps,

pcazade

Hi Alessandro,

Thank you for your reply. I will use an isotropic shrink. I find it strange, though, to have the warning message as the structure was optimised. Anyway, I will rerun that.

Kind regards,
Pierre