CPASSERT Failed

[Dev Rana]

Hello,

I keep running into this CPASSERT Failed error in almost every CP2K run that I conduct. Could someone help me understand what this error actually means?

Here's my latest input/output files as a reference in relation to the https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff tutorial for constructing a force field for an H2O molecule. Each of the worker files has a CPASSERT failure. This consistently has happened when running all of the example code in this tutorial. Any help would be appreciated!

Best Regards,

Dev

[Tiziano Müller]

Hi Dev,

my guess is that OPTIMIZE_FILE_NAME should point to an actual force
calculation input file rather than the parameter optimization
configuration again.

Best regards,
Tiziano

> --
> You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send
> an email to cp2k+uns...@googlegroups.com
> <mailto:cp2k+uns...@googlegroups.com>.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/bb8e7bb9-6d51-4395-912b-3a18d7d6c4d9%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/bb8e7bb9-6d51-4395-912b-3a18d7d6c4d9%40googlegroups.com?utm_medium=email&utm_source=footer>.

--
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano...@chem.uzh.ch

[Dev Rana]

For anyone that runs into this issue of trying to define OPTIMIZE_INPUT and the OPTIMIZE_FILE_NAME, you should be using a standard force_eval input file. Within your optimize input file PRM01 and PRM02 (or any variables) will be defined and sent back to your test.inp. More information can be found in your install directory: /cp2k/cp2k-6.1.0/tests/optimize_input/regtest-1/.

Example:

OPTIMIZE_FILE_NAME test.inp

test.inp

&FORCE_EVAL

  METHOD FIST

! STRESS_TENSOR ANALYTICAL

  &MM

    &FORCEFIELD

      &CHARGE

        ATOM Ar

        CHARGE 0.0

      &END

      &NONBONDED

        &LENNARD-JONES

          atoms Ar Ar

          EPSILON ${PRM01}

          SIGMA [angstrom] ${PRM02}

          RCUT [angstrom] 12.0

        &END LENNARD-JONES

      &END NONBONDED

    &END FORCEFIELD

    &POISSON

      &EWALD

        EWALD_TYPE none

      &END EWALD

    &END POISSON

  &END MM

  &SUBSYS

     &CELL

       A     9.6310875301855674E+00    0.0000000000000000E+00    0.0000000000000000E+00

       B     0.0000000000000000E+00    9.6310875301855674E+00    0.0000000000000000E+00

       C     0.0000000000000000E+00    0.0000000000000000E+00    9.6310875301855674E+00

     &END CELL

     &COORD

Ar   -2.9801516326320010E-01   -1.3601907871663195E+00    5.5171130487752702E+00

Ar    3.4149510515239569E+00    1.0652576364029100E+00    5.5460851143546490E+00

Ar   -4.8038262016805466E-01    4.9219660245739698E+00    5.4531759530226092E+00

Ar    4.3899163615664634E+00    6.3696825498493626E+00    4.7705625410379264E+00

Ar   -5.2621394328845272E-01    1.1638196685656448E+00   -5.1719754234841919E-01

Ar    3.9341474087017749E+00   -1.1516822001738987E+00   -3.0662688763800350E-01

Ar    1.4455908175038696E+00    4.1262301758627968E+00   -4.7434313907940118E-01

Ar    7.3821811477948271E+00    4.1270919924567533E+00   -7.2659402775337623E-01

     &END COORD

    &TOPOLOGY

    &END TOPOLOGY

  &END SUBSYS

&END FORCE_EVAL

&GLOBAL

  PROJECT  REF

  RUN_TYPE MD

  IOLEVEL SILENT

&END GLOBAL

&MOTION

  &MD

     ENSEMBLE NPT_I

     TIMESTEP 0.5

     TEMPERATURE 300

     STEPS 1000

     &BAROSTAT

     &END

     &THERMOSTAT

      &NOSE

        LENGTH 3

        YOSHIDA 3

        TIMECON 1000

        MTS 2

      &END NOSE

     &END

  &END

  &PRINT

    &CELL

      &EACH 

        MD 100

      &END

    &END

    &FORCES

      &EACH 

        MD 100

      &END

    &END

    &TRAJECTORY

      &EACH 

        MD 100

      &END

    &END

  &END 

&END MOTION

Cheers,

Dev

On Wednesday, December 11, 2019 at 3:12:03 AM UTC-5, Tiziano Müller wrote:

Hi Dev,

my guess is that OPTIMIZE_FILE_NAME should point to an actual force
calculation input file rather than the parameter optimization
configuration again.

Best regards,
Tiziano

On 10.12.19 17:21, Dev Rana wrote:
> Hello,
>
> I keep running into this CPASSERT Failed error in almost every CP2K run
> that I conduct. Could someone help me understand what this error
> actually means?
>
> Here's my latest input/output files as a reference in relation to the
> https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff tutorial for
> constructing a force field for an H2O molecule. Each of the worker files
> has a CPASSERT failure. This consistently has happened when running all
> of the example code in this tutorial. Any help would be appreciated!
>
> Best Regards,
> Dev
>
> --
> You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send

> an email to cp...@googlegroups.com
> <mailto:cp...@googlegroups.com>.