[CP2K:8008] Strange behavior of NEB-CI on Marconi-Cineca

[Teodoro Laino]

Ciao Roberto,

> On 25 Jul 2016, at 17:48, Roberto Gaspari <roby.g... at gmail.com> wrote:
> 
> 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 *** 
This message tells you that there was an error an CP2K was trying to open a log file to dump information about the error and did not succeed.

> 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?)
no temporary files.. all is made in memory.

> Did anybody step into this kind of behavior before?
> I am paralleling ask the help also of the CINECA support.
I believe is a problem of the compiler (I have had other similar issues on other codes on the same platform).
Are you using INTEL (either 15/16) ? If yes, please switch to gfortran: in few other cases this was the easiest solution.

If you are already using gfortran, then I would suggest to have the people responsible for this architecture to dig into that.
Best,
Teo

> 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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