mixed force evals

marc marcvanh... at gmail.com
Mon Jul 16 17:06:07 CEST 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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