Re: orca_plot asking .xyz file from QM-MM

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Fri May 03 2019 - 08:18:43 CDT

orca_plot should have been applied directly at the cluster. This way no
problem
gfrancesco

On Thu, May 2, 2019 at 8:04 PM Francesco Pietra <chiendarret_at_gmail.com>
wrote:

> 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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