Looking at the Log files, the error seems to be due to
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 ?
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 ?
And again, why only some of the processes should exit - if I am initiating 8
parallel processes, is the problem arising because, some of them are trying to
write the Extended conformation simultaneously ? If so, How do i fix it ?
Thanks
[EMAIL PROTECTED] wrote:
If there are errors, not all of the files are computed. Generally, thesource of
the error should be found and corrected. Please look at the
log files.
best regards--
Charles
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