Hi Diego-- > > I have modified the script following your suggestions (attached). I get the > error message below when replacing "VDW" potential with "repel/repel14". > I am not sure where the problem is. > > > [stdin](222): StructureLoop(numStructures=numberOfStructures, > [stdin](223): doWriteStructures=True, > [stdin](224): pdbTemplate=pdbTemplate, > [stdin](225): structLoopAction=calcOneStructure, > [stdin](226): genViolationStats=True, > [stdin](227): averageRegularize=False, > [stdin](228): averagePotList=potList, > [stdin](229): averageCrossTerms=crossTerms, > [stdin](230): averageSortPots=[xray], > [stdin](231): averageTopFraction=0.1, #report on 10% of structs > [stdin](232): averageFitSel="name CA and (%s) " %E3, > [stdin](233): averageContext=FinalParams(rampedParams)).run() > EnsembleSimulation child process (81073) exited unexpectedly.
This message indicates that there was a problem in one of the Ensemble processes other than that corresponding to member 0. To get output (and hopefully a useful error message) from all child processes, please add this option to the Xplor-NIH command-line: -thread_filename thread.out [i.e. you write something like: xplor -smp 16 -thread_filename thread.out -o script.out script.py ] Then the children's output will be in files named thread.out.1, thread.out.2, ... up to Ne-1. Please look at the end of these files, and see if there's a useful error message in one. Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
