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2024-05-04
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2024-05-03
Editing Parallelisation of a molecular replacement program
The aim of this project is to usefully parallelise (using MPI[http://www-unix.mcs.anl.gov/mpi/]) the molecular replacement program Qs[http://www.mbg.duth.gr/~glykos/Qs.html]. Initial tests with a simple-minded (fine-grained) parallelisation showed a useful scale-up of the program for a case of a 1Gbps cluster (the tests were performed on the University of Leeds Faculty of Biological Sciences Linux cluster). Here are the details from testing [[Qs on the FBS Linux cluster]]. The [[Qs tests on MBG cluster]] (with the same fine-grained paralellisation) failed to show a useful scale-up of the program for all types of problems mainly due to the slow (100Mbps) network link between the nodes. Future work will include : * Implementation of other parallel algorithms * Benchmarking of these implementations using ** Different size problems ** Different number of nodes * Application to real-life problems
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