mixed force evals
marc
marcvanh... at gmail.com
Mon Jul 16 15:06:07 UTC 2012
Ok in the meanwhile it has become clear that it is most probable that there
is a bug in the source code. I will do my best to debug it! but have to
look into it further
Op woensdag 27 juni 2012 17:51:56 UTC+2 schreef marc het volgende:
>
> 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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