[CP2K:8625] proplem with cp2k built with intelmpi

Mariella Ippolito mariella... at gmail.com
Thu Feb 2 09:21:02 UTC 2017
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Using  "PREFERRED_FFT_LIBRARY FFTSG” finally fix the issue.

Thank you,
Mariella


On 1 February 2017 at 23:58, Iain Bethune <i.be... at epcc.ed.ac.uk> wrote:

> On my intel build (same as used for the dashboard testing), the input runs
> fine, at least until the first SCF step when I stopped it.  The fact that
> it also works for you with a gfortran build also points to some local build
> configuration issue.  One thing to try is a serial build with -O0 and
> reference BLAS/LAPACK as this essentially rules out any problems with the
> compiler/MKL.  Obviously it will be very slow, but if you can get the
> calculation up to the point where it prints the first "Electronic density
> on regular grids” that is enough.  Assuming this works you can then start
> increasing the optimisation and adding in MKL, MPI etc. and see what causes
> the failure.
>
> - Iain
>
>
> --
>
> Iain Bethune
> Project Manager, EPCC
>
> Email: i.be... at epcc.ed.ac.uk
> Twitter: @IainBethune @PrimeGrid @CP2Kproject
> Web: http://www2.epcc.ed.ac.uk/~ibethune
> Tel/Fax: +44 (0)131 651 7183/6555
> Mob: +44 (0)7598317015
> Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh,
> EH9 3FD
>
> > On 1 Feb 2017, at 14:11, Christopher Knight <cjknig... at gmail.com>
> wrote:
> >
> > Have you already checked whether the issue goes away using
> "PREFERRED_FFT_LIBRARY FFTSG”?
> >
> > I’ve noticed this issue as well on KNL with cp2k-4.1 and Intel
> 2017.1.132. Using FFTSG appeared to fix the issue for me, but I haven’t
> debugged further yet (deadlines…).
> >
> > chris
> >
> >
> >
> >> On Feb 1, 2017, at 7:31 AM, Mariella Ippolito <
> mariella... at gmail.com> wrote:
> >>
> >> Dear Iain,
> >> I built again the code (trunk version) using MKL 2017.0.098 and your
> arch file: unfortunately I obtain the same results (Electronic density on
> regular grids = NaN).
> >> I read that some other users experienced similar problem but in their
> case the use MKL 2017.0.098 seem to solve the problem.
> >> Some other suggestion?
> >>
> >> Thank you,
> >> Mariella
> >>
> >>
> >> On Wednesday, February 1, 2017 at 11:53:15 AM UTC+1, Mariella Ippolito
> wrote:
> >> Dear Iain,
> >> Thank you for your quick answer!
> >> I also thought that the problem was related to the mkl library, so I
> have tried to build cp2k using Scalapack, lapack and blas libraries, and I
> also reduced the optimization trying both O1 O0, but that job continues to
> give problems.
> >> I try again using the previous version of mkl and your arch file.
> >> At the moment I'm using the branch version of cp2k, do you suggest to
> use the trunk?
> >>
> >> Thank you,
> >> Mariella
> >>
> >>
> >> On Wednesday, February 1, 2017 at 9:47:09 AM UTC+1, IBethune wrote:
> >> 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
> >>
> >> --
> >>
> >> Iain Bethune
> >> Project Manager, EPCC
> >>
> >> Email: i.b... at epcc.ed.ac.uk
> >> Twitter: @IainBethune @PrimeGrid @CP2Kproject
> >> Web: http://www2.epcc.ed.ac.uk/~ibethune
> >> Tel/Fax: +44 (0)131 651 7183/6555
> >> Mob: +44 (0)7598317015
> >> Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road,
> Edinburgh, EH9 3FD
> >>
> >> > On 1 Feb 2017, at 08:40, Mariella Ippolito <marie... 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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