Hi dear colleagues! I need to execute the CASTEP module of material studio software in a cluster. I really know that I need to prepare a slurm script to submit my CASTEP job (elastic constants) in the cluster, export the input files (.param .cell extensions) from GUI of material studio can copy them to my directory in the cluster.
My script works well for a single calculation but not for determining the elastic constants ( The MS GUI provides a lot of input files) I have already followed the instructions here
https://www-users.york.ac.uk/~mijp1/teaching/grad_FPMM/practical_classes/MS_CASTEP_guide.pdf , but I am still having issues, could you please provide me a model of bash script to submit a CASTEP job for the case of elastic constants?
Generally speaking, you just need to add more mpirun commands to run the additional files.
E.g.
mpirun -n 20 castep.mpi job_1
mpirun -n 20 castep.mpi job_2
This should work, so long as your cluster uses mpirun!
The other (better?) option would be to use a script to write your bash scripts, so you can provide a list of names and it will automatically write out the requiree number of scripts for you.
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