Append file(s) to job upon submission
Posted: Wed Feb 28, 2024 8:39 pm
Hello,
Is there a way to append a file to a job at submission time, for example to perform calculations that refer to files that are separate from the job input file? The example I have encountered is NEB transition state calculations in ORCA, which require one of the two required molecule geometries be provided in a separate .xyx file [e.g. "product.xyz in the example below]. It seems that the separate file is unavoidable, i.e. there does not appear to be a way to enter the geometry within the input file itself.
Note: An xyz file from a previous job can be accessed using its absolute path, (e.g. "/home/webmo/webmo/USER/JOB#/output.xyz". However, in this case, ORCA expects different formatting (two additional lines at the start of the xyz file) than what is generated by WebMO, so this does not solve the issue completely.
Is there a way to append a file to a job at submission time, for example to perform calculations that refer to files that are separate from the job input file? The example I have encountered is NEB transition state calculations in ORCA, which require one of the two required molecule geometries be provided in a separate .xyx file [e.g. "product.xyz in the example below]. It seems that the separate file is unavoidable, i.e. there does not appear to be a way to enter the geometry within the input file itself.
Note: An xyz file from a previous job can be accessed using its absolute path, (e.g. "/home/webmo/webmo/USER/JOB#/output.xyz". However, in this case, ORCA expects different formatting (two additional lines at the start of the xyz file) than what is generated by WebMO, so this does not solve the issue completely.
Code: Select all
! B3LYP 6-31G(d)
! NEB-TS
! FREQ
%neb
neb_end_xyzfile "product.xyz"
end
* xyz 0 1
...input geometry goes here
*