Geometry Optimization fails without proper messages

Rad rad.... at arl.army.mil
Mon Oct 15 14:51:06 CEST 2007


Thanks Teo.

Here is the output after enabling the trace and using smaller unit
cell:

========================================================================
 DISTRIBUTION OF THE PARTICLES (COLUMNS)

  Process col   Number of particles   Number of matrix columns

            0                   174                         -1

          Sum                   174                         -1

 
*******************************************************************************
 ***                       STARTING GEOMETRY
OPTIMIZATION                    ***
 ***                           CONJUGATE
GRADIENTS                           ***
 
*******************************************************************************
 ***                           STARTING CG Geo
Main                          ***
 ***                           STRATING
cp_eval_at                           ***
 ***                           STARTING
subsys_get                           ***
 ***                           STARTING Force/Energy
Calc                    ***
 ***                       ^AöAbout to calc
energy                          ***
 ***                         about to actually  calc
force                   ***


 DISTRIBUTION OF THE NEIGHBOR LISTS

  Process   Number of particle pairs   Number of matrix elements

        0                      58025                     7040113

      Sum                      58025                     7040113


 DISTRIBUTION OF THE OVERLAP MATRIX

  Process    Number of matrix blocks   Number of matrix elements

        0                      15225                     1774689

      Sum                      15225                     1774689

       of                      15225 (100.0 % occupation)

  Number of electrons:               720
  Number of occupied orbitals:       360
  Number of orbital functions:      1878
 
*****************************************************************************
 *** 08:40:49 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
processor ***
 ***      0  err=-300  condition FAILED at line
116                        ***
 
*****************************************************************************

 ===== Routine Calling Stack =====

            9 cp_fm_cholesky_decompose
            8 init_scf_run
            7 qs_energies
            6 qs_forces
            5 cp_eval_at
            4 cp_cg_main
            3 geoopt_cg
            2 qs_geo_opt
            1 CP2K

 CP2K| Stopped by process
number                                               0
 CP2K| Abnormal program termination

Fortran abort routine called
IOT Trap
============================================================================================

I will getting access to super compueters sometime this week. After
that only I can try this system on bigger machines.

Here is the input I am using, could you please take a look at it and
let me know if something stands out:

=============================================================================================
&MOTION
   &GEO_OPT
     OPTIMIZER            CG
     MAX_ITER             200
     USE_FIT_LINE_SEARCH  T
     &PRINT
       &PROGRAM_RUN_INFO
       &END PROGRAM_RUN_INFO
     &END PRINT
   &END GEO_OPT
 &END MOTION
 &FORCE_EVAL
   METHOD  QS
   &DFT
     &QS
        &LOCALIZE
          METHOD JACOBI
        &END LOCALIZE
     &END QS
     &SCF
      SCF_GUESS ATOMIC
    &END SCF
    &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       DENSITY_SMOOTH_CUTOFF_RANGE     0.0000000000000000E+00
       TAU_CUTOFF     1.0000000000000000E-10
       FUNCTIONAL_ROUTINE  NEW
       &XC_GRID
         XC_SMOOTH_RHO  NONE
         XC_DERIV  PW
         USE_FINER_GRID  F
       &END XC_GRID
       &XC_FUNCTIONAL BLYP
       &END XC_FUNCTIONAL
       &XC_POTENTIAL
         ENERGY  NONE
       &END XC_POTENTIAL
     &END XC
    &POISSON
       POISSON_SOLVER  PERIODIC
       PERIODIC  XYZ
       &EWALD
         EWALD_TYPE EWALD
         ALPHA          .44
         GMAX                64
         NS_MAX              11
         O_SPLINE               6
         EPSILON     9.9999999999999995E-07
         RS_GRID  REPLICATED
         &PRINT
           &PROGRAM_RUN_INFO  LOW
             EACH               1
             ADD_LAST  NUMERIC
             COMMON_ITERATION_LEVELS               0
             FILENAME __STD_OUT__
           &END PROGRAM_RUN_INFO
         &END PRINT
       &END EWALD
    &END POISSON
   &END DFT
   &SUBSYS
     &CELL
       ABC  9.3027   9.3027   6.6403
       UNITS  ANGSTROM
       PERIODIC  XYZ
     &END CELL
     &COORD
C    0.499964      0.499964       0
C    0.622509      0.561774       0.128007

===================================================================================

Rad





On Oct 11, 3:58 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Ciao Rad,
>
> you can get more diagnostic enabling the keyword TRACE in &GLOBAL..
> you will get a *lot* of information.. everytime entering and exiting  
> from a routine.. memory allocated (if enabled for that platform) and  
> cpu time..
>
> Now few questions:
> 1) Did you try to run the same job on another platform?
> I suspect that the problem could be the architecture/compiler..  If  
> it's not running on a simple
> linux box than could you please send me the input and all necessary  
> files? there could always be
> a bug around.. but if it runs smoothly on a LINUX or CRAY or IBM box  
> I would more suspect that
> it's a miscompilation problem..
>
> ----------
>
> Regarding the linear scaling geometry optimizer there's the LBFGS and  
> the CG..
>
> LBFGS is somehow pathological in the line search algorithm..
> CG  is more robust..
>
> You can have an idea of how to use them looking at the regtest..
>
> for LBFGS:
> find cp2k/test -name "*.inp" -exec grep -Hi "LBFGS" {} \;
>
> for CG:
> find cp2k/test -name "*.inp" -exec grep -Hi "CG" {} \;
>
> Anyway for any doubt just ask..
> cheers
> teo
>
> On 11 Oct 2007, at 21:44, Rad wrote:
>
>
>
>
>
> > Hi,
>
> > I am trying to optimize the geometry of a crystal with about 900 atoms
> > in the unit cell. I tried to run the calculation on an SGI ALTRIX m/c
> > with CP2K compiled for serial execution. The calculation crashed with
> > a core dump.
>
> > How do I get any diagnostic message in a CP2K run? I did add PRINT
> > command in all the sections of the input (Global, DFT, Motion etc) and
> > here is the output  (I added few additional write statements to the
> > code and compiled):
> > ====================================================================
> >  DISTRIBUTION OF THE PARTICLES (ROWS)
>
> >   Process row   Number of particles      Number of matrix rows
>
> >             0                   870                         -1
>
> >           Sum                   870                         -1
>
> >  DISTRIBUTION OF THE PARTICLES (COLUMNS)
>
> >   Process col   Number of particles   Number of matrix columns
>
> >             0                   870                         -1
>
> >           Sum                   870                         -1
>
> > **********************************************************************
> > *********
> >  ***                       STARTING GEOMETRY
> > OPTIMIZATION                    ***
> >  ***                           CONJUGATE
> > GRADIENTS                           ***
>
> > **********************************************************************
> > *********
> >  ***                           STARTING CG Geo
> > Main                          ***
> >  ***                           STRATING
> > cp_eval_at                           ***
> >  ***                           STARTING
> > subsys_get                           ***
> >  ***                           STARTING Force/Energy
> > Calc                    ***
> >  ***                       ^AöAbout to calc
> > energy                          ***
> >  ***                         about to actually  calc
> > force                   ***
> > ================================================
> > The execution fails when qs_forces subroutine is called from
> > force_env_calc_energy_force.
>
> > Is there a way I can use the linear scaling algorithm implemented in
> > CP2K for this optimization? If so can I have a sample input to set up
> > such a run?
>
> > Thanks
>
> > Radhakrishnan Balu, PhD
>
> > US Army Research Lab
>
> > Aberdeen , MD, USA- Hide quoted text -
>
> - Show quoted text -




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