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RASPA => Input files and parameters => Topic started by: on September 08, 2020, 06:30:25 PM

Title: SLURM Script help...???
Post by: on September 08, 2020, 06:30:25 PM
Hi Everyone

I am new to RASPA and recently we have installed the same at our internal cluster and I am trying to run a test calculation with the following SLURM script but I keep getting an error that is "Permission Denied". The below script is basically from the RASPA manual but I was wondering what's wrong with this script. It would be highly appreciated if someone can help me out here!
Thanks in advance...

#SBATCH -p highmem
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=1
#SBATCH --export=ALL

module load RASPA2/May-2020



Monu Joy
Graduate Student & Teaching Assistant
Functional Materials Design & X-ray Diffraction Lab (Office: CAMP 328)
Department of Chemistry & Biomolecular Science, Box 5814
Clarkson University, Potsdam, NY 13699, USA

E-mail: | Mob: +1 (315) 323-4313
Title: Re: SLURM Script help...???
Post by: on September 11, 2020, 08:43:41 PM
We fixed the issue...
It was a path related error regarding "bin/simulate" file where the "bin/simulate" directory and the "lib" folder should be in a simulation folder. Sometimes the simulation folder may not be present in the RASPA2 directory, instead bin and lib folder be present.