[CP2K:1710] Re: ERRORL2 in cp_fm_types:cp_fm_create processor

[carlo antonio pignedoli]

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.

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
> >
>