ERRORL2 in cp_fm_types:cp_fm_create processor

Axel akoh... at gmail.com
Wed Jan 21 21:57:41 CET 2009



On Jan 21, 10:57 am, carlo antonio pignedoli <c.pig... at gmail.com>
wrote:
> Dear Axel, I would exclude that I'm running out of memory:
>
> the job (with a cutoff of 200 istead of 240) uses ~1.1 GB per core on
> my cluster on 64 cores
> (this is what I get from "top" command on the nodes).
>
> On the XRAY-XT3 I use 512 cores with 1G per core, so I expect less
> that 1G per core.

please note, that in my experience memory consumption in cp2k
does _NOT_ reduce as much as you would expect from other (e.g.
pure plane wave) codes. it seems to level out pretty quickly.

cheers,
   axel.

>
> How can I give you further details?
>
> Thanks a lot
>
> Carlo
>
> On Wed, Jan 21, 2009 at 1:08 AM, Axel <akoh... at gmail.com> wrote:
>
> > On Jan 20, 6:58 pm, "carlo antonio pignedoli" <c.pig... at gmail.com>
> > wrote:
> >> Dear all,
> >> I'm trying to do a geometry optimization on a large Au slab.
>
> >> On my linux cluster it works, slooooowly as obvious.
>
> >> If I try the same input on a CRAY-XT3 what I get is:
>
> >>  *** 00:46:12 ERRORL2 in cp_fm_types:cp_fm_create processor      0   ***
> >>  *** err=-300  condition FAILED at line 170                          ***
>
> > my first guess would be that you are running out of memory.
>
> > there is no paging/swapping on xt3 compute nodes and if
> > you have a large system you may just run out of memory.
> > if this is a dual-core xt3, you may try using only one core.
>
> > cheers,
> >   axel.
>
> >>  *
>
> >>  ===== Routine Calling Stack =====
>
> >>            10 make_preconditioner_single
> >>             9 init_scf_loop
> >>             8 scf_env_do_scf
> >>             7 qs_energies
> >>             6 qs_forces
> >>             5 cp_eval_at
> >>             4 cp_opt_gopt_step
> >>             3 geoopt_lbfgs
> >>             2 cp_geo_opt
> >>             1 CP2K
>
> >> I include the input for completeness.
>
> >> Do you have any suggestion?
>
> >> Thanks in advance
>
> >> Carlo
>
> >> &FORCE_EVAL
> >>   METHOD Quickstep
> >>   &DFT
> >>     BASIS_SET_FILE_NAME ./BASIS_SET
> >>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
> >>     RESTART_FILE_NAME BIGAu-RESTART.wfn
> >>     &QS
> >>       METHOD GPW
> >>       EXTRAPOLATION ASPC
> >>       EXTRAPOLATION_ORDER 3
> >>     &END QS
> >>     &MGRID
> >>       CUTOFF 240
> >>       NGRIDS 5
> >>     &END
> >>     &SCF
> >>       MAX_SCF 20
> >>       SCF_GUESS ATOMIC
> >>       EPS_SCF 1.0E-5
> >>       &OT
> >>         PRECONDITIONER  FULL_SINGLE_INVERSE
> >>         MINIMIZER  CG
> >>       &END
> >>       &OUTER_SCF
> >>         MAX_SCF 8
> >>         EPS_SCF 1.0E-5
> >>       &END
> >>       &PRINT
> >>         &RESTART
> >>           &EACH
> >>             GEO_OPT 2
> >>           &END
> >>           ADD_LAST NUMERIC
> >>           FILENAME RESTART
> >>         &END
> >>         &RESTART_HISTORY OFF
> >>         &END
> >>       &END
> >>     &END SCF
> >>     &XC
> >>       &XC_FUNCTIONAL PBE
> >>       &END XC_FUNCTIONAL
> >>     &END XC
> >>   &END DFT
> >>   &SUBSYS
> >>     &CELL
> >>       A [angstrom] 65.414448     0.000000     0.000000
> >>       B [angstrom]  0.000000    39.483733    -2.427710
> >>       C [angstrom]  0.000000     0.000000    28.0
> >>     &END CELL
> >>     &TOPOLOGY
> >>       COORD_FILE_NAME ./bigau.xyz
> >>       COORDINATE xyz
> >>     &END
> >>     &KIND Au
> >>       BASIS_SET TZ-GTH
> >>       POTENTIAL GTH-PBE-q11
> >>     &END KIND
> >>     &KIND H
> >>       BASIS_SET DZVP-GTH-PBE
> >>       POTENTIAL GTH-PBE-q1
> >>     &END KIND
> >>   &END SUBSYS
> >> &END FORCE_EVAL
> >> &GLOBAL
> >>   PRINT_LEVEL LOW
> >>   PROJECT BIGAu
> >>   RUN_TYPE GEO_OPT
> >>   WALLTIME 85000
> >> &END GLOBAL
> >> &MOTION
> >>    &CONSTRAINT
> >>     &FIXED_ATOMS
> >>       LIST  1..330
> >>     &END
> >>  &END
> >>   &GEO_OPT
> >>     MAX_ITER 5000
> >>     MAX_FORCE 0.00100
> >>     OPTIMIZER LBFGS
> >>     &BFGS
> >>     &END
> >>   &END
> >> &END


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