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Hello Ryan-- > I'm interested in ensemble-based interpretation of my NOEs (multiple > conformer refinement) and in single-conformer calculations. > > With single conformer calculations on a 2X dual-core computer (4 > CPUs), I can spawn multiple processes at the command line: > > xplor -py -parallel -machines <machinefile> xplorScript.py > > but I can't find instructions on how to define the machine file. How > do I do that? It is of the form: one machine name per line > > If I want to do (two-conformer) ensemble-averaging with two threads, I > specify on the command line: > > xplor -py -num_threads 2 xplorScript.py the size of the ensemble is specified as an argument to EnsembleSimulation. By specifying -num_threads 2 you will parallelize the calculation over two processors. If you have only one processor, this will slow things down. > > xplor -py -num_threads 4 xplorScript.py > > is not incoherent, for a two-conformer simulation, right? > If the ensemble size is 2, -num_threads=4 is the same as -num_threads=2 - - only two CPUs are utilized. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFGoRjTPK2zrJwS/lYRArLQAJ9Pu2yxajjf1buRndRFhb5UBLcTHgCffQkh V5SvG3G0/TVNvcMpBHK7ZkI= =2vAh -----END PGP SIGNATURE-----
