mixed force evals
marc
marcvanh... at gmail.com
Mon Feb 18 17:01:42 UTC 2013
In the attachment I added a debug report for this bug. I have circumvented
the problem, and works on my own computer, although my hack still needs
testing on our computing clusters. Providing a in-depth full solution is
beyond me since I'm not a CP2K developer, but I hope it is of use for
someone else.
best regards
marc
On Monday, July 16, 2012 5:06:07 PM UTC+2, marc wrote:
>
> 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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