[Xplor-nih] Process: Irregular Exit ?

[Charles at schwieters.org]

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Hello Nah--

> 
> SystemError: xplor-nih error: unable to open output file
> gb1_extended_3421.pdb
> 
> ie., the initial Extended conformation not being able to be written but only
> by 'some' of the processes which prompted my Question initially. Why
> everything being same, only few processes have this problem ?

Not sure - particularly without seeing your script. Also, which platform
are you running on? It's possible that there's some contention among the
processes for opening a file of the same name (but I have not seen this
before). You might try removing the argument to genExtendedStructure.

> 
> Also I noticed that the Seed is being same for all the structures (atleast
> initially set by seed=3421). But, since the parallelization is implicit in
> the Python StructureLoop (i am using a version of anneal.py from eginputs
> dir)does this affect the Structure Calculation in anyway ?
> 

The seed is incremented for each structure in StructureLoop.

Charles
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