Hello Charles,
Thanks for getting back to me. I have added the -thread_filename option and the
error in the thread files is now:
[stdin](1): xplor.execfile('saxs_struct_ensemble.py')
Traceback (most recent call last):
File "<string>", line 2, in <module>
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/trace.py",
line 180, in run
exec(cmd, dict, dict)
File "<string>", line 1, in <module>
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/xplorInit.py",
line 137, in execfile
exec(code, globals, locals)
File "saxs_struct_ensemble.py", line 233, in <module>
averageContext=FinalParams(rampedParams)).run()
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/simulationTools.py",
line 2160, in __init__
if call: s.__call__()
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/simulationTools.py",
line 2164, in __call__
p.finalize(caller=s)
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/simulationTools.py",
line 1983, in finalize
s.runAction(caller)
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/simulationTools.py",
line 1993, in runAction
exec( s.action.replace("VALUE","%e" %s.val),
File "<string>", line 1, in <module>
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/repelPotTools.py",
line 219, in initRepel
if repel!=None: term.setRepel(repel)
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/wrappers/repelPot.py",
line 156, in setRepel
return _repelPot.RepelPot_setRepel(self, *args, **kwargs)
SystemError: xplor-nih error: PairPot<Kernel>::updateNeighborBin: number of
atoms changed after construction.
Am I setting the repel potential correctly?
Thank you for your help.
Diego
########################################################################
To unsubscribe from the XPLOR-NIH list, click the following link:
http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
