How to run G09 with tcplinda in dalma
The production gaussian version in Butinah is G09 D.01. To use it you just need to load the module:
$> module load gaussian
There are two files in /share/apps/NYUAD/gaussian/09.D.01/templates_linda
tcp-linda.in
run_tcp-linda.bash.slurm
tcp-linda.in is just a template file that will be used to patch the original input file with the right resources according to the batch system allocation. This file must be copied to the working dir.
run_tcp-linda.bash.slurm is the batch script you need to submit using sbatch. Edit this file and modify the allocation parameters as needed. Also complete the input and output file fields.
then submit it:
$> sbatch run_tcp-linda.bash.slurm
That should be enough.
NYUAD HPC Apps Team:
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- Benoit Marchand
- Guowei He
- Jorge Naranjo
Please refer to the online documentation available here: