[CP2K:2383] Re: cp2k on CRAY-XT5 rosa

carlo antonio pignedoli c.pig... at gmail.com
Sun Nov 8 09:20:42 CET 2009


Thanks a lot for your suggestion and help!!

Carlo

On Sat, Nov 7, 2009 at 1:48 PM, vweber <valer... at hotmail.com> wrote:

>
> Hi Carlo
>
> Running your input (only the first 6 SCF step) on blanc (16 prcs) gave
> me the following timings
>
> 655.19 s (cp2k from 17.8.09)
> 692.53 s (cp2k from 6.11.09)
>
> there is clearly a slow down in the dbcsr_sm_fm_multiply that we are
> working on.
> I suggest you to use the other OT which is faster, i.e.
>
>      &OT
>        PRECONDITIONER  FULL_SINGLE_INVERSE
>         ALGORITHM IRAC
>        ORTHO_IRAC CHOL
>        EPS_IRAC_SWITCH 0.0E0
>        MINIMIZER  CG
>      &END
>
> with that I get
>
> 602.71 s (cp2k from 6.11.09)
>
> ... even with about 40 s slowdown in the dbcsr_sm_fm_multiply routine.
>
> V
>
>
>
>
> On Nov 6, 10:31 am, carlo antonio pignedoli <c.pig... at gmail.com>
> wrote:
> > Dear all,
> > I use cp2k on the CRAY-XT5 of CSCS in Manno.
> >
> > Yesterday I recompiled the program and i noticed a considerable slowing
> down
> > for GPW.
> >
> > I was running
> >   **** **** ******  **  PROGRAM STARTED AT               Thu Nov  5
> 11:26:04
> > 200
> >  CP2K| version string:                  CP2K version 2.0.1 (Development
> > Version)
> >  CP2K| is freely available fromhttp://cp2k.berlios.de/
> >  CP2K| Program compiled at                         Wed Jul  1 22:46:48
> CEST
> > 2009
> >  CP2K| Program compiled on
> > rosa3
> >  CP2K| Program compiled for
> > CRAY-XT5
> >
> > Compiled with the CRAY-XT5.popt included in the sistribution and with
> > module swap  PrgEnv-pgi/2.2.41  PrgEnv-pathscale/2.2.21A
> > module load fftw/3.2.2
> >
> > ~400 atoms on 128 cores     ABC [angstrom]  23.50847160 22.621037531168
> 30
> > &FORCE_EVAL
> >   METHOD Quickstep
> >   &DFT
> >     BASIS_SET_FILE_NAME ../BASIS_MOLOPT
> >     POTENTIAL_FILE_NAME ../GTH_POTENTIALS
> >     RESTART_FILE_NAME ./DH-RESTART.wfn
> >     &QS
> >       METHOD GPW
> >       EXTRAPOLATION ASPC
> >       EXTRAPOLATION_ORDER 3
> >     &END QS
> >     &MGRID
> >       CUTOFF 280
> >       NGRIDS 5
> >     &END
> >     &SCF
> >       MAX_SCF 30
> >       SCF_GUESS RESTART
> >       EPS_SCF 2.0E-6
> >       &OT
> >         PRECONDITIONER  FULL_SINGLE_INVERSE
> >         MINIMIZER  CG
> >       &END
> >       &OUTER_SCF
> >         MAX_SCF 15
> >         EPS_SCF 2.0E-6
> >       &END
> >
> >      1 OT CG       0.15E+00   28.3     0.00001269    -17545.3799531547
> > -1.75E+04
> >      2 OT LS       0.11E+00    4.6     1.00000000    -17545.3801164098
> > -1.63E-04
> >      3 OT CG       0.11E+00   11.4     0.00001158    -17545.3801385692
> > -2.22E-05
> >
> > I updated and compiled again with CRAY-XT5.popt and now I get, for the
> same
> > run
> >
> >   **** **** ******  **  PROGRAM STARTED AT               2009-11-05
> > 17:43:03.925
> >  CP2K| version string:                 CP2K version 2.1.61 (Development
> > Version)
> >  CP2K| is freely available fromhttp://cp2k.berlios.de/
> >  CP2K| Program compiled at                          Thu Nov  5 15:54:57
> CET
> > 2009
> >  CP2K| Program compiled on
> > rosa3
> >  CP2K| Program compiled for
> > CRAY-XT5
> >
> >      1 OT CG       0.15E+00   41.7     0.00001164    -17545.3823332203
> > -1.75E+04
> >      2 OT LS       0.12E+00    6.7                   -17545.3824862257
> >      3 OT CG       0.12E+00   15.4     0.00000988    -17545.3824983556
> > -1.65E-04
> >
> > Was there any major change in the code or should I check with the system
> > management if
> > something changed in the libraries installed on the machine?
> >
> >  Thanks a lot for your help
> >
> > Carlo
> >
>
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