[CP2K:1713] Re: ERRORL2 in cp_fm_types:cp_fm_create processor

carlo antonio pignedoli c.pig... at gmail.com
Wed Jan 21 17:05:59 CET 2009


Dear Teo,
ok I try again the SN with a short job.

As soon as I have the result I will give you the confirm.

Ciao, thanks a lot

Carlo

On Wed, Jan 21, 2009 at 5:01 PM, Teodoro Laino <teodor... at gmail.com> wrote:
>
> Carlo,
>
> keep in mind that on the cray 100-150 MB (per core) are used as
> IO-buffer for lustre.
> Moreover, the error you reported is clearly an error connected to an
> allocation failures.
> The only way you can manage that is to try what Axel suggested:
> Run in SingleNode (-SN option with yod).
> In this case you should really have enough memory and don't observe the
> crash.
>
> Teo
>
> carlo antonio pignedoli 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.
>>
>> 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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