[Xplor-nih] implementing the two types of parallelism

[RMB Hoffman]

Hello.

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?

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

If I want four threads, that means two replica calculations (varying  
only in initial velocities) will be simultaneously executed, yes? So  
specifying

xplor -py -num_threads 4 xplorScript.py

is not incoherent, for a two-conformer simulation, right?


Thanks,

Ry