mixed force evals
Marc Van Houteghem
marcvanh... at gmail.com
Wed Jun 27 15:51:56 UTC 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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