A worldwide e-Infrastructure for NMR and structural biology

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CheckGRID - Utility to test and publish GRID resources (for site admin)

A python tool that permits to check the availability of grid resources. The tool must be included in a cron (normally executed every 2 hours).  The results are published in dictionary pickle python format  file and are actually divided in 2 files: the first file contains the history of the results (to perform some statistics), the second file contains the queue statistics including the waiting time for the jobs execution.  These data can be used to select the CE where to submit the jobs (this tool is actually used in AMBER web portal) in order to guarantee that jobs will always start in a reasonable time.

Example of the dictionary entry for the trekker.nikhef.nl queue

'trekker.nikhef.nl:2119/jobmanager-pbs-short': {'SE1_srm.grid.sara.nl': 'ERORR',
                                                 'SE2_tbn18.nikhef.nl': 'OK',
                                                 'VOFreeJobSlots': '265',
                                                 'VOMaxCPUTime': '237',
                                                 'guid': 'https://lb-enmr.cerm.unifi.it:9000/OF4YN0fZjntXaReI3eiTAw',
                                                 'status': 'OK'}}


At the beginning all the SE connected to the CE and their status are published; then the tool reports the number of free slots for the VO and the queue duration, the GUID, and status can be: OK, a number or ERROR.
OK means that jobs are started in a time shorter than the cron execution time, the number indicates the waiting hours, ERROR means the job returned with an error.

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Cite WeNMR/WestLife

Usage of the WeNMR/WestLife portals should be acknowledged in any publication:
"The FP7 WeNMR (project# 261572), H2020 West-Life (project# 675858) and the EOSC-hub (project# 777536) European e-Infrastructure projects are acknowledged for the use of their web portals, which make use of the EGI infrastructure with the dedicated support of CESNET-MetaCloud, INFN-PADOVA, NCG-INGRID-PT, TW-NCHC, SURFsara and NIKHEF, and the additional support of the national GRID Initiatives of Belgium, France, Italy, Germany, the Netherlands, Poland, Portugal, Spain, UK, Taiwan and the US Open Science Grid."
And the following article describing the WeNMR portals should be cited:
Wassenaar et al. (2012). WeNMR: Structural Biology on the Grid.J. Grid. Comp., 10:743-767.


The WeNMR Virtual Research Community has been the first to be officially recognized by the EGI.

European Union

WeNMR is an e-Infrastructure project funded under the 7th framework of the EU. Contract no. 261572

WestLife, the follow up project of WeNMR is a Virtual Research Environment e-Infrastructure project funded under Horizon 2020. Contract no. 675858