[CP2K:10259] MD melting problem
jie wu
4985... at qq.com
Fri May 4 06:03:52 UTC 2018
The whole input is listed below:
&GLOBAL ! Section with general information
regarding which kind of simulation to perform an parameters for the whole
PROGRAM
PROJECT NaCl ! Name of the project. This word will
appear as part of a name of all ouput files (except main ouput file,
specified with -o option)
RUN_TYPE MD ! Molecular Dynamics
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL ! This section defines method for calculating energy and forces
METHOD FIST ! Using Molecular Mechanics
STRESS_TENSOR DIAGONAL_ANALYTICAL
&MM
&FORCEFIELD ! This section specifies forcefield parameters
&SPLINE ! This section specifies parameters to set up the splines
used in the nonboned interactions (both pair body potential and many body
potential)
EMAX_SPLINE 5.E-1
EPS_SPLINE 1.E-6 ! Specify the maximum value of the potential up to
which splines will be constructed
&END
&NONBONDED
&BMHFTD
atoms Cl Cl
A 275.10
B 3.3958
C 3.0742
D 1.7217
BD 3.2125
&END BMHFTD
&BMHFTD
atoms Cl Na
A 67.500
B 3.2617
C 1.0408
D 1.1517
BD 3.2125
&END BMHFTD
&BMHFTD
atoms Na Na
A 1.0000
B 9.4486
C 0.2569
D 0.3185
BD 3.2125
&END BMHFTD
&END NONBONDED
&CHARGE
atom Cl
CHARGE -1.000
&END CHARGE
&CHARGE
atom Na
CHARGE 1.000
&END CHARGE
&DIPOLE
atom Cl
APOL 2.9637
&DAMPING
TYPE Tang-Toennies
ATOM Na
BIJ 3.3259
ORDER 4
CIJ 3.0000
&END DAMPING
&END DIPOLE
&DIPOLE
atom Na
APOL 0.1319
&DAMPING
TYPE Tang-Toennies
ATOM Cl
BIJ 3.3259
ORDER 4
CIJ 0.6970
&END DAMPING
&END DIPOLE
&END FORCEFIELD
&POISSON ! This section specifies parameters for the Poisson solver
&EWALD ! This section specifies parameters for the EWALD summation
method (for the electrostatics)
EWALD_TYPE none ! Standard real-space coulomb potential is computed
together with the non-bonded contributions.
&END EWALD
&END POISSON
&NEIGHBOR_LISTS
GEO_CHECK TRUE
NEIGHBOR_LISTS_FROM_SCRATCH TRUE
VERLET_SKIN 1
&END NEIGHBOR_LISTS
&END MM
&SUBSYS ! This section defines the system
&CELL ! Unit cell set up
ABC 22.56 22.56 22.56 ! Lengths of the cell vectors A, B, and C
ALPHA_BETA_GAMMA 90.0 90.0 90.0
PERIODIC XYZ
&END CELL
&TOPOLOGY
COORD_FILE_NAME NaCl.xyz
COORDINATE xyz ! The type of the file is XYZ
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&MOTION ! This section defines a set of tool connected with the motion of
the nuclei.
&PRINT
&TRAJECTORY
LOG_PRINT_KEY T
FORMAT XMOL
&EACH
MD 10000
&END EACH
ADD_LAST NUMERIC
&END TRAJECTORY
&END PRINT
&MD
ENSEMBLE NPT_I
TEMPERATURE 2000
&BAROSTAT
PRESSURE 1.01325 !100000 Pa
TEMPERATURE 2000
&END BAROSTAT
&THERMOSTAT
TYPE NOSE
REGION MASSIVE
&NOSE
TIMECON 100
LENGTH 3
MTS 2
&END NOSE
&END THERMOSTAT
TIMESTEP 1.0
STEPS 100000
&END MD
&PRINT
&RESTART
LOG_PRINT_KEY T
&EACH
MD 10000
&END EACH
ADD_LAST NUMERIC
&END RESTART
&END PRINT
&END MOTION
&END
&END MOTION
在 2018年5月3日星期四 UTC+8下午9:46:26，Josip Lovrić写道：
>
> Maybe wise thing to do is to check force field first, maybe you have some
> mistake in definition of force field.
> Try to take just few atoms and check how energy evolves. If the potential
> is wrong you will get strange values.
>
> Josip
>
> 2018-05-03 14:12 GMT+02:00 <498... at qq.com <javascript:>>:
>
>> Hello, Josip, thanks very much for the answer. The system is bulk. 10s is
>> too long to simulate, maybe build the initial configuration based on the
>> experimental density in random way is a good choice. However, I also
>> encountered a problem in that way, the pre-equilibriumed system is a little
>> larger than the experimental density evaluated volume. So in avoid to the
>> error of 'GEOMETRY wrong or EMAX_SPLINE too small!', I set the cell abc
>> accoording to the pre-equilibriumed volume. With the time accumulating, I
>> found the volume expanded in NVT ensemble which is ridiculous and holes
>> began to form in the bulk. I don't know what caused this.
>>
>> 在 2018年5月3日星期四 UTC+8下午3:33:29，Josip Lovrić写道：
>>>
>>> Normaly, phase transitions are hard to reproduce. You are not first one
>>> to be frustrated. Secondly 100 ps is way to short, you need to go at least
>>> to 10s of ns and maybe if you are lucky you will see some melting. Also, do
>>> you have slab or bulk?
>>>
>>> Josip
>>> Greetings from Gothenburg
>>>
>>> 2018-05-03 2:37 GMT+02:00 <498... at qq.com>:
>>>
>>>> Hello, everyone, I recently want simulated the melting structure of
>>>> molten salts. The simulation begin with the crystal structure and intend to
>>>> be melt at 3000 K in NPT ensemble， but the result is frustrating. After 100
>>>> ps runs, the ions still in crystal structure. The parameters in the force
>>>> field is in published paper and widely used, so I wonder maybe I write
>>>> something of the input wrong. The input file is listed below, pls help out
>>>> the dilemma, thanks very much.
>>>>
>>>>
>>>> &GLOBAL ! Section with general information
>>>> regarding which kind of simulation to perform an parameters for the whole
>>>> PROGRAM
>>>> PROJECT C6 ! Name of the project. This word will
>>>> appear as part of a name of all ouput files (except main ouput file,
>>>> specified with -o option)
>>>> RUN_TYPE MD ! Molecular Dynamics
>>>> PRINT_LEVEL low
>>>> &END GLOBAL
>>>>
>>>>
>>>> &FORCE_EVAL ! This section defines method for calculating energy and
>>>> forces
>>>> METHOD FIST ! Using Molecular Mechanics
>>>> STRESS_TENSOR NUMERICAL
>>>> &MM
>>>> &FORCEFIELD ! This section specifies forcefield parameters
>>>> ..........
>>>> &END FORCEFIELD
>>>> &POISSON ! This section specifies parameters for the Poisson solver
>>>> &EWALD ! This section specifies parameters for the EWALD
>>>> summation method (for the electrostatics)
>>>> EWALD_TYPE none ! Standard real-space coulomb potential is
>>>> computed together with the non-bonded contributions.
>>>> &END EWALD
>>>> &END POISSON
>>>> &NEIGHBOR_LISTS
>>>> GEO_CHECK TRUE
>>>> NEIGHBOR_LISTS_FROM_SCRATCH TRUE
>>>> VERLET_SKIN 1
>>>> &END NEIGHBOR_LISTS
>>>> &END MM
>>>> &SUBSYS ! This section defines the system
>>>> &CELL ! Unit cell set up
>>>> ABC 22.56 22.56 22.56 ! Lengths of the cell vectors A, B, and C
>>>> ALPHA_BETA_GAMMA 90.0 90.0 90.0
>>>> PERIODIC XYZ
>>>> &END CELL
>>>> &TOPOLOGY
>>>> COORD_FILE_NAME NaCl.xyz
>>>> COORDINATE xyz ! The type of the file is XYZ
>>>> &END TOPOLOGY
>>>> &END SUBSYS
>>>> &END FORCE_EVAL
>>>>
>>>> &MOTION ! This section defines a set of tool connected with the motion
>>>> of the nuclei.
>>>> &PRINT
>>>> &TRAJECTORY
>>>> LOG_PRINT_KEY T
>>>> FORMAT XMOL
>>>> &EACH
>>>> MD 10000
>>>> &END EACH
>>>> ADD_LAST NUMERIC
>>>> &END TRAJECTORY
>>>> &END PRINT
>>>> &MD
>>>> ENSEMBLE NPT_I
>>>> TEMPERATURE 3000
>>>> &BAROSTAT
>>>> PRESSURE 0
>>>> TEMPERATURE 3000
>>>> &END BAROSTAT
>>>> &THERMOSTAT
>>>> TYPE NOSE
>>>> REGION GLOBAL
>>>> &NOSE
>>>> TIMECON 100
>>>> LENGTH 3
>>>> MTS 2
>>>> &END NOSE
>>>> &END THERMOSTAT
>>>> TIMESTEP 1.0
>>>> STEPS 100000
>>>> &END MD
>>>>
>>>> &PRINT
>>>> &RESTART
>>>> LOG_PRINT_KEY T
>>>> &EACH
>>>> MD 10000
>>>> &END EACH
>>>> ADD_LAST NUMERIC
>>>> &END RESTART
>>>> &END PRINT
>>>> &END MOTION
>>>> &END
>>>> &END MOTION
>>>>
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>>>
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>
>
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