[Xplor-nih] implementing the two types of parallelism

[Charles at Schwieters.org]

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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
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