[Ifeffit] Artemis path like function crashing

stephen.price at diamond.ac.uk stephen.price at diamond.ac.uk
Tue Dec 10 03:51:12 CST 2013

I'm writing to report a crash of the path like function of Artemis, version 0.9.18 on Windows 7, 64 bit (the same thing also happened on my old windows XP machine).  I have followed the procedure below several times on both machines and get the same result:

·         Load processed data from Athena of Pt nanoparticle, load and run Pt.inp in ATOMS (from atomsdb), run FEFF - click on path like tab

·         Make histograms from molecular dynamics time sequence - in this case from DL_POLY

·         Load HISTORY file from molecular dynamics - specify Rmin (e.g. 2.4 Å) Rmax (3.0) and bin size (0.005)

·         Plot RDF - in this case it loads in 503 time steps in increments of 10 and plots RDF after about 1 minute

·         I click on "Drag SS path from here"  and drag to the path list - the message "making Fpaths n of 66" appears at the bottom of the window

·         As it is rebinning the last Fpath Artemis crashes with the log error "Can't locate object method "pathfinder_index" via package "Demeter::FPath" at C:/strawberry/perl/site/lib/Demeter/UI/Artemis/Path.pm line 254, <F> line 9" (dartemis.log attachment)

·         The final line mentioned in the dartemis.log sometimes varies e.g.  <F> line 133 or <F> line 177

·         This crash is independent of the Athena project, simulation HISTORY file (whether a 10 MB or a 100 MB file), choice of Rmin/max and bin size
I can run a simple first/multi shell fit on the Pt nanoparticle, save and reopen the project (Pt test.fpj) but cannot save and reopen a project during any stage of the path like process as this crashes Artemis ("create RDF dartemis.log" and "Pt create RDF.fpj" attachments).

I haven't attached a sample MD simulation file here as I don't want to fill everyone's inbox!  Any help would be appreciated.
Thank you,

Dr Stephen Price
PDRA Beamline I18
Diamond Light Source


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