ERRORL2 in cp_fm_types:cp_fm_create processor

Axel akoh... at gmail.com
Wed Jan 21 01:08:56 CET 2009



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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