Strange behavior of NEB-CI on Marconi-Cineca

Roberto Gaspari roby.g... at
Mon Jul 25 15:48:44 UTC 2016

Dear CP2K users and developers,

I am running NEB calculations on Marconi (as well as Fermi) machine at 
Cineca center
and I have a weird behavior:
after the second NEB step is completed, i.e. when all the images have to 
to go on for the third step, the simulations stops. On Marconi sometimes 
simulation simply goes on, without printing output anymore.
The systems I am using for NEB (including the guesses along the path)
 have all been optimized before NEB, so the geometries used should be ok.

On Fermi I have had this error:

*** ERROR in open_file (MODULE cp_files) *** 
 *** An error occurred opening the file <PROJ-r-0_localLog_p112.out> with 
 *** the unit number 1 (IOSTAT = 37)                                      
 *** Program stopped at line number 439 of MODULE cp_files *** 

It  seems to me that the trouble is in the data access.
Can somebody kindly clarify to me how the exchange of information
between images is done? (i.e. is the exchange of information using 
temporary files?)
Did anybody step into this kind of behavior before?
I am paralleling ask the help also of the CINECA support.
Please tell me if more information on the calculation is needed.

I thank you very much for your attention and help,

Best Regards,

Istituto Italiano di Tecnologia
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