[CP2K:1715] Re: ERRORL2 in cp_fm_types:cp_fm_create processor

[Teodoro Laino]

Zhank to you for admitting publicly your faults! :)

carlo antonio pignedoli wrote:
> 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
>>>>>>
>>>>>>
>>>>>>             
>>>       
>
> >
>