ERRORL2 in cp_fm_types:cp_fm_create processor

carlo antonio pignedoli c.pig... at gmail.com
Wed Jan 21 00:58:57 CET 2009


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                          ***
 *

 ===== 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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