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Hello Matt-- > I have installed the most recent version of xplor (2.27) on a 64bit > Ubuntu 10.10 system running on an Intel i5core 460M processor. I > have 2cores and 4 threads to work with for running my jobs in parallel > (each thread 2.53GHz)l. When I use the command "xplor -smp # > xplorscript.inp -o xplorscript.out" (no quotes) I don't see an > improvement in my run time. The command gets all the threads to fire > with no error messages but I am not seeing an improvement over running > just 1 thread at a time. I have been testing my installation with the > the anneal.inp example found in /eginput/protG. For 1 and 2 threads > (-smp 1 or 2) the run time is about 2.5min for all 4 threads (-smp 4) > the runtime is about 6min. It appears that each processor is working > on each structure rather than each processor working on a different > calculation. When the job is complete I have redundant .pdb files for > each calculation. > For the old XPLOR interface, you must explicitly add parallelization logic to each script. An example is given in eginput/protG/anneal.inp in the Xplor-NIH distribution. For the Python interface, this is handled transparently by the StructureLoop class. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAk1AV4MACgkQPK2zrJwS/laS5ACghfr7jo22CMn9Axrlxv4OS814 LxAAnisXa9tD5sux1PUY0I0IGSfXX75p =d4ps -----END PGP SIGNATURE-----
