Script to submit CP2K jobs using the slurm queue system. Intended for Alps. Before using it:
- Modify account and cp2k_path accordingly
This script will: 1 Create a work directory with the name of the input and the PID of the script in the scratch directory. 2 Copy the input and restart files if necessary to that work directory. 3 Build the jobfile for the slurm system based on the selected options in the work directory. 4 Submit the jobfile
All calculation outputs will be left in the work directory
Usage: ./runcp2k [options] input.inp
Options:
--manual, -m
The script will display all the available queues and
it will ask for all required options.
--queue, -q
Name of que queue
--nodes, -n
Number of nodes
--time, -t
Maximum time for the job
input.inp can be any name, the .inp extension is optional.