[CP2K:8615] proplem with cp2k built with intelmpi

[Iain Bethune]

Dear Mariella,

As per some recent discussions about Intel 2017 on this discussion forum, it looks like some bug(s) existing in MKL 2017.1.143.  The compiler and MPI library in this release appear to be OK, but you will need to use a previous MKL version.  I don’t know if you have had successful Intel builds before, but there are several files which need to be compiled a lower optimisation to work around compiler.  There are a set of arch files which are known to be working with the CP2K trunk available via the CP2K dashboard - see e.g. http://cp2k-www.epcc.ed.ac.uk/phi/psmp/regtest-arch (linked from http://dashboard.cp2k.org

Cheers

- Iain

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Iain Bethune
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> On 1 Feb 2017, at 08:40, Mariella Ippolito <mariella... at gmail.com> wrote:
> 
> Dear all,
> I find some problems in running qs calculations with cp2K 4.1 compiled with intelmpi-2017 (the same run goes fine with the executable obtained with openmpi-gnu compiler).
> In particular in output I obtain
> 
> ----------------------------------- OT ---------------------------------------
> 
>   Step     Update method      Time    Convergence         Total energy    Change
>   ------------------------------------------------------------------------------
> 
>   Trace(PS):                                 1200.0000000051
>   Electronic density on regular grids:                   NaN                 NaN
>   Core density on regular grids:             1200.0000000000       -0.0000000000
>   Total charge density on r-space grids:                 NaN
>   Total charge density g-space grids:          -5.8357006210
> 
> Unlike the code compiled with openmpi-gnu gives:
> 
>  ----------------------------------- OT ---------------------------------------
> 
>   Step     Update method      Time    Convergence         Total energy    Change
>   ------------------------------------------------------------------------------
> 
>   Trace(PS):                                 1199.9999998902
>   Electronic density on regular grids:      -1199.9999998901        0.0000001099
>   Core density on regular grids:             1199.9999999999       -0.0000000001
>   Total charge density on r-space grids:        0.0000001098
>   Total charge density g-space grids:           0.0000001099
> 
> Clearly there is something wrong with the quantities
> Electronic density on regular grids
> Total charge density on r-space grids
> 
> Looking at the source code I find that the problem may come from the quantities tot_tho_r and tot_rho_r_arr, in qs_ks_utils.F
> 
> Line 855 in qs_ks_utils.F
> CALL qs_rho_get(rho, tot_rho_r=tot_rho_r_arr, rho_ao_kp=rho_ao)
> 
> If I print tot_rho_r_arr after this call I obtain NaN for both its components
> and as consequences also
> tot_rho_r = accurate_sum(tot_rho_r_arr) 
> is NaN 
>  while if I run the executable gnu it gives the right value
> tot_rho_r = accurate_sum(tot_rho_r_arr) =- 1199.99999989
> 
> I attach the restart file used for the calculations.
> 
> Can you help me to fix this problem?
> 
> Best regards,
> Mariella
> 
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