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

carlo antonio pignedoli c.pig... at gmail.com
Wed Jan 21 18:01:49 CET 2009


Dear Teo, dear Axel,
I have to admit that it was a memory problem.
I apologize for this

Thanks a lot

Carlo

On Wed, Jan 21, 2009 at 5:05 PM, carlo antonio pignedoli
<c.pig... at gmail.com> wrote:
> 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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