I have a bunch of gaussian input files for performing single point energy calculations. The HPC facility at my institute allows submission of gaussian jobs via the "submitLinda" command. Its syntax is as follows:
submitLinda
However, this command takes the path of a single gaussian input file at a time only. If I try adding comma separated gaussian input file names, it returns the error Gaussian input file not found. Exiting...
Has anyone else also faced a similar problem? Please help.
If you concat multiple input files using --link1--- and submit that, all the jobs shall run sequentially. More on https://gaussian.com/input/
Example:
%Chk=job1
%NProcShared=
%LindaWorkers=
# root section
job name
Molecule specification
--Link1--
%Chk=job2
%NProcShared=
%LindaWorkers=
# root section of job 2
job name
Molecule specification
--Link1--
%Chk=job3
%NProcShared=
%LindaWorkers=
# root section of job 3
job name
Molecule specification
I could be wrong, but I suspect submitLinda is a script written by your local IT people for submitting to a queueing system like Torque or PBS. You might want to talk to them instead to understand your local batch submission process, or otherwise write your own simple script to automate this.
If you don't mind all your job outputs in one output stream, then Uttam Pal's method above is fine.
Prathvi Singh There's no limit to how many files you can concat, but there maybe other limitations. In HPC, often the queue management system defines a specific wall time. For example, if the average time for each calculation to finish is 10 hours and the queue you are submitting to has a walltime of 96 hours, maximum of 9 calculations shall complete before the job gets terminated by the queue management system. Besides, the size of the log file can become too large if you concat too many jobs.
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