This use case describes how to run GARANT jobs on the eNMR grid.
A gzipped tar file containing all the necessary files and an example of a job file for grid submission is provided for download. This use case provides a basis for executing any GARANT job on the eNMR grid.
File: usecase_garant.tgz
Description of content:
This directory contains an example of using the GARANT 2.0 software for automatic resonance assignment using as input the primary structure of a protein and lists with observed cross peaks from various spectra.
Created by Anurag Bagaria / Peter Güntert / Henry Jonker, BMRZ, Februari 2010
Input files:
- garant.jdl : job file for grid submission
- garant.run : executable script that will run the program
- input_garant.tgz: gzipped tar file containing the example
Output files:
- output_garant.tgz : output of GARANT
Execution on the eNMR grid: (commands are in italics)
1) Login as an eNMR grid user:
voms-proxy-init -voms enmr.eu
2) Submit job file:
glite-wms-job-submit -o garant.jobid -a garant.jdl
3) Check status:
glite-wms-job-status -i garant.jobid
4) When finished get back output:
glite-wms-job-output -i garant.jobid --dir garant-output