mixed force evals

Marc Van Houteghem marcvanh... at gmail.com
Wed Jun 27 17:51:56 CEST 2012


Dear all,

I'm trying to run NPT simulations with the option of mulitple force evals,
with a mixed QM- and a MM-part that is.  I have read in previous
discussions on this forum that the STRESS_TENSOR, necessary for any NPT
simulation, is not available for QM/MM computations.  Does this then pose a
problem for my mixed QM and MM multiple force eval simulation? I doubt that
it is like this because the stress tensor is not available for the QM/MM
coupling only, whereas in my case the two aren't couple in this sense.
If not, then anyway I get strange behaviour: the simulation in the very
beginning runs just fine, but dies on me after only one (succesfully
converged) QM step.  There is no error or whatsoever (not even in debug
mode), so it is kind of hard to look for the origin of this problem.
The last part of the 'global' output-file reads:

************************** Velocities initialization
**************************
     Initial Temperature
300.00 K

after that just nothing happens anymore, but CP2K keeps on computing
without any output as a result of it. The last part (the last line) of the
QM output file is just the energy (like usual) but nothing more:
Total energy:
-3101.16117689237399

AFAIK, CP2K doesn't begin computing the MM part (this output file is
empty).
Note that i used almost the same input file as with an NVT ensemble, and
which case running this mixed force eval was no problem. I have attached
the necessary file to reproduce the problem.

thanks in advance

My inputfile is:
#&EXT_RESTART
#  RESTART_FILE_NAME meth-1.restart
#&END EXT_RESTART
&MULTIPLE_FORCE_EVALS
  FORCE_EVAL_ORDER 2 3
&END MULTIPLE_FORCE_EVALS
&FORCE_EVAL
  METHOD MIXED
  &MIXED
    MIXING_TYPE GENMIX
    &GENERIC
      MIXING_FUNCTION X+Y
      VARIABLES X Y
      ERROR_LIMIT 1.00000000E-10
    &END GENERIC
  &END MIXED
  STRESS_TENSOR ANALYTICAL
  &SUBSYS
    &CELL
      ABC 20.583 20.583 20.583
    &END CELL
    &KIND C
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q4
      ELEMENT C
    &END KIND
    &KIND O
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q6
      ELEMENT O
    &END KIND
    #&KIND H
    #  BASIS_SET TZVP-GTH
    #  POTENTIAL GTH-BLYP-q1
    #  ELEMENT H
    #&END KIND
    &KIND Ht
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q1
      ELEMENT H
    &END KIND
    &KIND Hm
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q1
      ELEMENT H
    &END KIND
    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME init.xyz
      CONNECTIVITY UPSF
      CONN_FILE_NAME init.psf
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME
/user/scratch/gent/vsc400/vsc40072/bsse_rdf/ALL_BASIS_SETS
    POTENTIAL_FILE_NAME
/user/scratch/gent/vsc400/vsc40072/bsse_rdf/ALL_POTENTIALS
    #WFN_RESTART_FILE_NAME meth-RESTART.wfn
    &MGRID
      CUTOFF 800
    &END MGRID
    &SCF
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      #SCF_GUESS RESTART
      MAX_SCF 250
      &OT
         ALGORITHM IRAC
         PRECONDITIONER FULL_KINETIC
      &END
    &END SCF
    &QS
      METHOD GPW
    &END QS
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3
          REFERENCE_FUNCTIONAL BLYP
          PARAMETER_FILE_NAME
/user/scratch/gent/vsc400/vsc40072/bsse_rdf/dftd3.dat
          # VERBOSE_OUTPUT TRUE
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
  &END DFT
  STRESS_TENSOR ANALYTICAL
  &SUBSYS
    &CELL
      ABC 20.583 20.583 20.583
    &END CELL
    &KIND C
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q4
      ELEMENT C
    &END KIND
    &KIND O
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q6
      ELEMENT O
    &END KIND
    #&KIND H
    #  BASIS_SET TZVP-GTH
    #  POTENTIAL GTH-BLYP-q1
    #  ELEMENT H
    #&END KIND
    &KIND Ht
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q1
      ELEMENT H
    &END KIND
    &KIND Hm
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q1
      ELEMENT H
    &END KIND
    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME init.xyz
      #CONNECTIVITY OFF
      CONNECTIVITY UPSF
      CONN_FILE_NAME init.psf
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      PARMTYPE OFF
      &BOND
        ATOMS C Hm
        KIND HARMONIC
        K 0.0
        R0 0.0
      &END BOND
      &BOND
        ATOMS O Ht
        KIND HARMONIC
        K 0.0
        R0 0.0
      &END BOND
      &BOND
        ATOMS C O
        KIND HARMONIC
        K 0.0
        R0 0.0
      &END BOND
      &BEND
        ATOMS Hm C O
        KIND HARMONIC
        K 0.0
        THETA0 0.0
      &END BEND
      &BEND
        ATOMS Hm C Hm
        KIND HARMONIC
        K 0.0
        THETA0 0.0
      &END BEND
      &BEND
        ATOMS Ht O C
        KIND HARMONIC
        K 0.0
        THETA0 0.0
      &END BEND
      &NONBONDED
        &GENPOT
          ATOMS C C
          FUNCTION A*EXP(-B*X)
          VARIABLES X
          PARAMETERS A B
          VALUES [kjmol] 0.0 [angstrom^-1] 0.0
          RCUT 7.
          RMIN 0.
          RMAX 10.
        &END GENPOT
        &GENPOT
          ATOMS O Ht
          FUNCTION A*EXP(-B*X)
          VARIABLES X
          PARAMETERS A B
          VALUES [kjmol] 4.47 [angstrom^-1] 0.45
          RCUT 7.
          RMIN 0.
          RMAX 10.
        &END GENPOT
        &GENPOT
          ATOMS O Hm
          FUNCTION A*EXP(-B*X)
          VARIABLES X
          PARAMETERS A B
          VALUES [kjmol] 0.0 [angstrom^-1] 0.0
          RCUT 7.
          RMIN 0.
          RMAX 10.
        &END GENPOT
        &GENPOT
          ATOMS O O
          FUNCTION A*EXP(-B*X)
          VARIABLES X
          PARAMETERS A B
          VALUES [kjmol] 0.0 [angstrom^-1] 0.0
          RCUT 7.
          RMIN 0.
          RMAX 10.
        &END GENPOT
        &GENPOT
          ATOMS O C
          FUNCTION A*EXP(-B*X)
          VARIABLES X
          PARAMETERS A B
          VALUES [kjmol] 0.0 [angstrom^-1] 0.0
          RCUT 7.
          RMIN 0.
          RMAX 10.
        &END GENPOT
        &GENPOT
          ATOMS Ht C
          FUNCTION A*EXP(-B*X)
          VARIABLES X
          PARAMETERS A B
          VALUES [kjmol] 0.0 [angstrom^-1] 0.0
          RCUT 7.
          RMIN 0.
          RMAX 10.
        &END GENPOT
        &GENPOT
          ATOMS Hm C
          FUNCTION A*EXP(-B*X)
          VARIABLES X
          PARAMETERS A B
          VALUES [kjmol] 0.0 [angstrom^-1] 0.0
          RCUT 7.
          RMIN 0.
          RMAX 10.
        &END GENPOT
        &GENPOT
          ATOMS Hm Hm
          FUNCTION A*EXP(-B*X)
          VARIABLES X
          PARAMETERS A B
          VALUES [kjmol] 0.0 [angstrom^-1] 0.0
          RCUT 7.
          RMIN 0.
          RMAX 10.
        &END GENPOT
        &GENPOT
          ATOMS Ht Ht
          FUNCTION A*EXP(-B*X)
          VARIABLES X
          PARAMETERS A B
          VALUES [kjmol] 0.0 [angstrom^-1] 0.0
          RCUT 7.
          RMIN 0.
          RMAX 10.
        &END GENPOT
        &GENPOT
          ATOMS Hm Ht
          FUNCTION A*EXP(-B*X)
          VARIABLES X
          PARAMETERS A B
          VALUES [kjmol] 0.0 [angstrom^-1] 0.0
          RCUT 7.
          RMIN 0.
          RMAX 10.
        &END GENPOT
      &END NONBONDED
      &CHARGE
        ATOM O
        CHARGE 0.0
      &END CHARGE
      #&CHARGE
      #  ATOM Ht
      #  CHARGE 0.0
      #&END CHARGE
      #&CHARGE
      #  ATOM Hm
      #    CHARGE 0.0
      #&END CHARGE
      &CHARGE
          ATOM H
          CHARGE 0.0
      &END CHARGE
      &CHARGE
        ATOM C
        CHARGE 0.0
      &END CHARGE
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE none
      &END EWALD
    &END POISSON
  &END MM
  STRESS_TENSOR ANALYTICAL
  &SUBSYS
    &CELL
      ABC 20.583 20.583 20.583
    &END CELL
    &KIND C
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q4
      ELEMENT C
    &END KIND
    &KIND O
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q6
      ELEMENT O
    &END KIND
    #&KIND H
      #BASIS_SET TZVP-GTH
      #POTENTIAL GTH-BLYP-q6
    #  ELEMENT H
    #&END KIND
    &KIND Ht
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q1
      ELEMENT H
    &END KIND
    &KIND Hm
      BASIS_SET TZVP-GTH
      POTENTIAL GTH-BLYP-q1
      ELEMENT H
    &END KIND
    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME init.xyz
      CONNECTIVITY UPSF
      CONN_FILE_NAME init.psf
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PREFERRED_FFT_LIBRARY FFTW
  PROJECT meth
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NPT_I
    STEPS 300
    TIMESTEP 1.0
    TEMPERATURE 300
      &BAROSTAT
        PRESSURE 1.0
        TEMP_TOL 5
        TIMECON 1000
        &PRINT ON
        &END PRINT
        &THERMOSTAT
          TYPE NOSE
          &NOSE
            TIMECON 10
          &END NOSE
        &END THERMOSTAT
      &END BAROSTAT
      &THERMOSTAT
        TYPE NOSE
        REGION GLOBAL
        &NOSE
          LENGTH 3
          TIMECON 10
        &END NOSE
      &END THERMOSTAT
  &END MD
  &PRINT
    &TRAJECTORY
      &EACH
        MD 1
      &END EACH
    &END TRAJECTORY
    &VELOCITIES
      &EACH
        MD 1
      &END EACH
    &END VELOCITIES
  &END PRINT
&END MOTION
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