orca_plot asking .xyz file from QM-MM

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu May 02 2019 - 13:03:16 CDT

Hi

> I could successfully generate MO and spindens with orca_plot from broken
> symmetry simulation with ORCA, where a .xyz file is also generated. In
> contrast, with downloaded files from fully converged (and therefore
> terminated) qmmm simulations with NAMD), I encounter the error
>
> GBW-file : qmmm_0.input.gbw
>
> ... the gbw file was succesfully read
> ... the orbital plot files will be in binary format
> ... the output filenames are
> /gpfs/scratch/userexternal/fpietra0/QM-MM/chainC1_free/ORCA_11_0_SOSCF/0/qmmm_0.input.moxy.plt
> (x=no of the MO y='a' for op=0 and b` for op=1
>
> !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
> !!! FATAL ERROR ENCOUNTERED !!!
> !!! ----------------------- !!!
> !!! CANNOT OPEN FILE !!!
> !!! Filename:
> /gpfs/scratch/userexternal/fpietra0/QM-MM/chainC1_free/ORCA_11_0_SOSCF/0/
> qmmm_0.input.xyz
>

Actually. no xyz file is present in the /0 directory on the cluster.

Thanks for advice
francesco pietra

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