File numbering for CELL_OPT runs restarts

[Maricarme... at cemes.fr]

Hi Teo,

I actually downloaded the latest CVS version and recompiled the code,
but I'm still getting the same issue (GEO_OPT files from previous
CELL_OPT runs being appended because of the numbering scheme not being
continued). I've tried with the RESTART_COUNTERS flag on (T) and off
(F). I copy the input file below.
Is there something else I'm missing?

Thanks,

Maricarmen


P.S.: After the input file I include a copy of our previous messages
regarding this subjet, made before I could subscribe to the group.



&GLOBAL
  PROJECT     Ag2V4O11_1-CellOpt
  RUN_TYPE    CELL_OPT
  PRINT_LEVEL MEDIUM
  WALLTIME 84000
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME /scratch/grisolia/cp2k/tests/QS/BASIS_MOLOPT
    POTENTIAL_FILE_NAME /scratch/grisolia/cp2k/tests/QS/GTH_POTENTIALS
    LSD
    &MGRID
      CUTOFF 280
      NGRIDS 5
    &END MGRID
    &QS
      EPS_DEFAULT   1.0E-10
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 1
    &END QS
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 2.0E-7
      MAX_SCF 30
      &OUTER_SCF
         EPS_SCF 2.0E-7
         MAX_SCF 15
      &END
      &OT
        MINIMIZER CG
        PRECONDITIONER FULL_SINGLE_INVERSE
        ENERGY_GAP 0.05
      &END
      &PRINT
         &RESTART
            FILENAME = Ag2V4O11_1.wfn
         &END
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
     &PRINT
       &MO_CUBES
          WRITE_CUBE F
          NLUMO      20
          NHOMO      20
       &END
     &END
  &END DFT
  &SUBSYS
    &CELL
      @INCLUDE Ag2V4O11_1.cell
    &END CELL
    &COORD
      @INCLUDE Ag2V4O11_1.xyz
    &END COORD
    &KIND Ag
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q11
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND V
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q13
    &END KIND
  &END SUBSYS
  STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&MOTION
  &MD
      TIMESTEP [fs] 0.5
      STEPS         10000
      TEMPERATURE   500
      ENSEMBLE      NVE
  &END
  &CELL_OPT
    TYPE GEO_OPT
    OPTIMIZER CG
    MAX_ITER 20
    EXTERNAL_PRESSURE [bar] 0.0
    MAX_DR 0.02
    RMS_DR 0.01
    MAX_FORCE 0.002
    RMS_FORCE 0.001
    KEEP_ANGLES F
    &CG
      &LINE_SEARCH
        TYPE 2PNT
        &2PNT
        &END
      &END
    &END
  &END
  &GEO_OPT
    MAX_ITER 300
    MINIMIZER LBFGS
  &END
&END
&EXT_RESTART
   RESTART_FILE_NAME Ag2V4O11_1-CellOpt-1.restart
   RESTART_DEFAULT  T
   RESTART_COUNTERS F
&END EXT_RESTART




Laino Teodoro a écrit :
> Hi Maricarmen,
>
> this is a real bug and it is now fixed in the CVS.
> Thanks for reporting this problem. I hope you solved as well the problem with the google list.
> In fact, I prefer that the help request (next time) go directly to the mailing list, so we (all) can keep track of them.
> Thanks and have a nice evening,
> Teo
>
> On 4 May 2009, at 09:55, Maricarmen Grisolia wrote:
>
>> Ciao Teo,
>>
>> Thank you for your concern on the google group issue. I just realised it might be due to a difference in the email address on my google account (gris... at cemes.fr instead of maricarme... at cemes.fr). I'm trying to fix it.
>>
>> Meanwhile, I will ask you directly what I wanted to know (the reason why I asked for the group's subscription). I'm doing a DFT cell optimization on some metal-vanadium oxyde crystals (around 260 atoms). As this is a large system and I have a limited calculation time on my calculus center, I must do several restarts until cell optimization is completed. During this process, CP2K will write the outputs for every geometry optimization on each cell optimization step, and it will give them numbers, as MyProject-GEO_OPT-1.out, MyProject-GEO_OPT-2.out, and so forth. This is my problem: when I do the restart, CP2K will restart these numbers too, appending to the already existent files instead of writing new ones with the numbers starting where they have left. I would much rather have it continuing the numbering so as to preserve the sequence on the optimization process.
>>
>> I already tried with RESTART_COUNTERS F, but it's not working (this keyword is intended only for MD runs, not GEO_OPT, I guess). So, is there a way in which I can get CP2K to continue the numbering of the GEO-OPT output files during cell optimization? Otherwise I will have to move these files to another folder and/or renaming by hand each time I do a restart... That would be very annoying...
>>
>> I hope you can clarify this to me.
>>
>> I'm also having a segmentation fault issue (sigsegv error when starting a SCF cycle after the first one or two cell optimization steps), but I've read some threads on the group about this and I guess this is a machine configuration problem (the stack size limit thing), not CP2K's. I will ask my calculus center admins to see if they can solve it.
>>
>> Ciao,
>> Maricarmen
>>