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Automation Tools


Author: Name

Description: Write a short description of what the script is for/what it does

Paste script here

or paste link here 


Cleaning Out Scratch


/usr/local/sbin/rcom-nodes-parallel 'hostname; find /scratch -mtime +20  -name "*psi*" -type f -exec rm -fr {} \;'
/usr/local/sbin/rcom-nodes-parallel 'hostname; find /scratch -mtime +20  -name "*Gau*" -type f -exec rm -fr {} \;'
/usr/local/sbin/rcom-nodes-parallel 'hostname; find /scratch -mtime +100  -name "*psi*" -type d -exec rm -fr {} \;'
/usr/local/sbin/rcom-nodes-parallel 'hostname; find /scratch -mtime +100  -name "*Gau*" -type d -exec rm -fr {} \;'

add user to "find" so you can find your own files/folders:

find -user $(whoami)

AMOEBA Annihilator

Author: Brandon Walker, Francis Jing

Description: Library for MD simulations and BAR free energy computations.




Author: Chengwen Liu

Description: Automatically detect and submit a bunch of QM jobs to satisfied CPU nodes.

Line of code: 142

Link to the scripthttps://github.com/leucinw/ComputTools/blob/master/src/lsub.py

An example: 

python lsub.py -i *.psi4 -x node144 -d 100 -m 100 -t 30 

which will submit all the .psi4 files in the current folder, using the idle nodes with at least 100GB disk and 100GB memory, checking every 30 seconds, excluding node144. 


-i INPUT [INPUT ...]              Input files: with extension of .COM/.PSI4/.QCHEM
-n NODES [NODES ...]         Submit jobs on these nodes ONLY. Default: []
-x XNODES [XNODES ...]    Submit jobs NOT on these nodes. Default: []
-d DISK                                 Disk of requested nodes. Default: 200 (GB)
-m MEMORY             Memory lower bound. Default: 30 (GB)
-M MAXMEM             Memory upper bound. Default: 999 (GB)
-t TCHECK             Time interval to check node availability (in Second)