How to do parallel search of smi files on the cluster
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This tutorial shows how to do parallel search of smi files on the cluster. The files and scripts can be found in /nfs/home/jizhou/ex7/2D/test-parallel @gimel.compbio.ucsf.edu
Create a folder with the following files and scripts
SUBMIT.sh input.txt search_smi.sh merge.sh
SUBMIT.sh
SUBMIT.sh contains bash code for qsub. SUBMIT.sh specify the qsub command, parameters for qsub, input file, the function script, parameters for the function. A example is shown below.
#!/bin/bash /nfs/soft/tools/utils/qsub-slice/qsub-mr \ # The qsub command -l 5 \ # The number of lines to be handled by each task, here is 5 -N test \ # The name of the queue to submit to input.txt \ # The input file names and directory ./search_smi.sh \ # The searching function to be performed -q "CS(=O)(=O)CCNCc1ccccc1" # Parameter for search_smi.sh, the input query for searching
input.txt
The input file names and directory. An example of input.txt is shown below. You can use ls *.smi > input.txt to generate this file.
/nfs/home/jizhou/ex7/2D/CD/CDAA.smi /nfs/home/jizhou/ex7/2D/CD/CDAB.smi /nfs/home/jizhou/ex7/2D/CD/CDAC.smi /nfs/home/jizhou/ex7/2D/CD/CDAD.smi /nfs/home/jizhou/ex7/2D/CD/CDAE.smi /nfs/home/jizhou/ex7/2D/CD/CDAF.smi ...