Fwd: bug in CELL_OPT + GENMIX

Noam Bernstein no... at bollweevil.gdbg.org
Wed Sep 24 16:38:52 CEST 2014


Dear cp2k community,

I asked about this in the summer and got no response, perhaps because
it was European holiday season.  I'm trying again and hoping that now
someone will be able to take a look.

We're trying to do a RUN_TYPE CELL_OPT calculation with a MIXING_TYPE
GENMIX calculation. We're using the svn version 14141, the latest as
of mid July. No matter what we pick for the methods to be mixed, we
get a crash with the following error message

 ***********************************************************************

 *** 11:25:25 ERRORL2 in gopt_f77_methods:cp_eval_at processor 0  :: ***

 *** err=-300 condition FAILED at line 205                           ***

 ***********************************************************************



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


            4 cp_eval_at

            3 geoopt_bfgs

            2 cp_cell_opt

            1 CP2K

 CP2K| condition FAILED at line 205

 CP2K| Abnormal program termination, stopped by process number 0

I've looked at that file, and it's a CPPrecondition on elements of
any(virial_avg%pv_total /= 0).  I don't really understand what the
purpose of that check is, and I also don't really understand where or
how the elements of virial_avg%pv_total are supposed to be set.  The
underlying calculations set the virial OK, as shown by a similar
calculation that doesn't use a MIXED FORCE_ENV.  Here's an input file
that shows the problem (mixing a fast calculation with itself just to
show the issue, obviously those are not the methods we're really
trying to mix).  Changing to other MIXING_TYPEs like
LINEAR_COMBINATION seems to crash the same way.  We'd appreciate any
help with fixing this bug.

         thanks,

         Noam


####### start CELL_OPT+GENMIX bug input file

 &GLOBAL

   PROJECT MIXED

   RUN_TYPE CELL_OPT

   PRINT_LEVEL LOW

 &END GLOBAL


 &MOTION

   &CELL_OPT

     EXTERNAL_PRESSURE 0.0

     PRESSURE_TOLERANCE 10.0

     MAX_FORCE 4.5E-05

     RMS_FORCE 3.0E-05

   &END CELL_OPT

 &END MOTION


 &MULTIPLE_FORCE_EVALS

   FORCE_EVAL_ORDER 2 3

 &END MULTIPLE_FORCE_EVALS


 &FORCE_EVAL

   METHOD MIXED

   STRESS_TENSOR ANALYTICAL

   &MIXED

     MIXING_TYPE GENMIX

     &GENERIC

       MIXING_FUNCTION X+Y

       VARIABLES X Y

     &END GENERIC

     NGROUPS 1

   &END MIXED

   &SUBSYS

     &CELL

       A  6.2323  0.  0.

       B  0.00871799  6.24379  0.

       C  0.0010106  -0.006065  5.7903

     &END CELL

     &COORD

O 1.71632 1.56882 1.42731

O 4.5257 4.66891 4.36299

O 1.47037 3.24364 3.58593

O 4.77165 2.99409 2.20437

O 1.55093 6.03211 3.59346

O 4.6911 0.205617 2.19684

O 5.99221 1.48946 5.06651

O 0.249817 4.74827 0.723787

O 3.27767 1.69008 4.88006

O 2.96436 4.54765 0.910235

H 2.81119 1.63015 0.0995931

H 3.43084 4.60758 5.6907

H 0.176288 1.72014 0.0266354

H 6.06574 4.51759 5.76366

H 1.63379 2.1787 2.15862

H 4.60824 4.05903 3.63167

H 1.46534 0.737229 1.94438

H 4.77669 5.5005 3.84592

H 1.77901 4.21756 3.69653

H 4.46302 2.02017 2.09377

H 4.23112 1.59804 5.12152

H 2.0109 4.63969 0.668779

H 2.29755 2.84226 4.09548

H 3.94448 3.39547 1.69482

H 2.41021 0.0795554 3.92524

H 3.83182 6.15817 1.86505

H 0.881719 0.272973 4.05842

H 5.36031 5.96476 1.73188

H 0.274249 2.14262 4.40757

H 5.96778 4.0951 1.38272

     &END COORD

     &KIND H

       BASIS_SET DZVP-MOLOPT-SR-GTH-q1

       POTENTIAL GTH-BLYP-q1

     &END KIND

     &KIND O

       BASIS_SET DZVP-MOLOPT-SR-GTH-q6

       POTENTIAL GTH-BLYP-q6

     &END KIND

   &END SUBSYS

 &END FORCE_EVAL


 &FORCE_EVAL

   METHOD Fist

   &MM

    &FORCEFIELD

      &CHARGE

        ATOM O

        CHARGE -0.8476

      &END CHARGE

      &CHARGE

        ATOM H

        CHARGE 0.4238

      &END CHARGE

      &NONBONDED

        &LENNARD-JONES

          atoms O O

          EPSILON 78.198

          SIGMA 3.166

          RCUT 11.4

        &END LENNARD-JONES

        &LENNARD-JONES

          atoms O H

          EPSILON 0.0

          SIGMA 3.6705

          RCUT 11.4

        &END LENNARD-JONES

        &LENNARD-JONES

          atoms H H

          EPSILON 0.0

          SIGMA 3.30523

          RCUT 11.4

        &END LENNARD-JONES

      &END NONBONDED

    &END FORCEFIELD

     &POISSON

       &EWALD

         EWALD_TYPE none

       &END EWALD

     &END POISSON

   &END MM

 &END FORCE_EVAL


 &FORCE_EVAL

   METHOD Fist

   &MM

    &FORCEFIELD

      &CHARGE

        ATOM O

        CHARGE -0.8476

      &END CHARGE

      &CHARGE

        ATOM H

        CHARGE 0.4238

      &END CHARGE

      &NONBONDED

        &LENNARD-JONES

          atoms O O

          EPSILON 78.198

          SIGMA 3.166

          RCUT 11.4

        &END LENNARD-JONES

        &LENNARD-JONES

          atoms O H

          EPSILON 0.0

          SIGMA 3.6705

          RCUT 11.4

        &END LENNARD-JONES

        &LENNARD-JONES

          atoms H H

          EPSILON 0.0

          SIGMA 3.30523

          RCUT 11.4

        &END LENNARD-JONES

      &END NONBONDED

    &END FORCEFIELD

     &POISSON

       &EWALD

         EWALD_TYPE none

       &END EWALD

     &END POISSON

   &END MM

 &END FORCE_EVAL


#### end input file



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