[CP2K:8012] Strange behavior of NEB-CI on Marconi-Cineca

[Teodoro Laino]

Then, try to switch to gfortran.
Best,
Teo

> On 26 Jul 2016, at 15:02, Roberto Gaspari <roby.g... at gmail.com> wrote:
> 
> Dear Teo,
> 
> thank you for your advice. CP2K was actually compiled
>  using intel compilers.
> I will forward your suggestion to the CINECA staff,
> and let you know when the problem is hopefully solved.
> 
> Best Regards,
> 
> Roberto
> 
> On Monday, July 25, 2016 at 5:48:44 PM UTC+2, Roberto Gaspari wrote:
> 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 resync 
> to go on for the third step, the simulations stops. On Marconi sometimes the 
> 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,
> Roberto 
> 
> Istituto Italiano di Tecnologia
> CompuNet/Nanochemistry
> 
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