[CP2K:4043] Re: MC-QS-NPT calculations
Riping Wang
wang.ri... at gmail.com
Thu Sep 20 06:27:17 UTC 2012
Hi, Matt,
Thank you very much for reply.
Following your instruction, I finally make the MC_QS_NPT runing without
error reported.
I paste the box1 of input file in Appendix.
But there are some questions:
1. I find the evolution of cell length in mc_cell_length. However, I can
not find alpha_beta_gamma evolution, even in output file. Where are they?
2. I set the pressure and temperature in input file. But I can not find
evolution pressure and temperature anywhere. Where are they?
3. There are so many parameter in MC section to set. I use all the
parameters from the example file cp2k/tests/MC/canonical.inp, except that I
changed
PMVOLUME from 0 to be 1. The on-line input reference is so concise that
I can not well understand the physical meaning of many parameters.
So, Is there any better reference material about how to use MC in cp2k.
4. For NPT ensemble wit MC, which parameters need more careful attention?
Thank you very much.
WANG Riping
2012.9.20
Appendix:
'''
#CPQA INCLUDE MC_QS_molec_box1.inp
#CPQA DEPENDS MC_QS_molec_box2.inp
# this dependency rule is fake: the reason is that MC is the only
module as of Today that writes
# hard-coded output files, which are then read in the subsequent
steps. Once modernized, these
# dependencies for CPQA can be deleted.
&GLOBAL
PROJECT H2OAr
RUN_TYPE MC
PRINT_LEVEL HIGH
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ../../QS/BASIS_SET
POTENTIAL_FILE_NAME ../../QS/POTENTIAL
&MGRID
CUTOFF 100
&END MGRID
&QS
EXTRAPOLATION USE_PREV_WF
&END QS
&SCF
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2
XC_SMOOTH_RHO NONE
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 13.5 13.5 13.5
ALPHA_BETA_GAMMA 90 90 90
&END CELL
&COORD
O 11.667599837210 7.964352234664 0.059453614019
H 10.873359634781 8.005423314626 0.665667823055
H 11.364979095795 7.770411108906 -0.873716837951
O 2.314161441602 5.011228167767 2.784706973673
H 1.663128370368 5.686998340596 3.130381117447
H 2.659721328394 5.306531429441 1.893985965664
O 10.262864742466 5.548805003571 11.360725453725
H 10.424041748648 4.666485986338 11.802918991113
H 9.436479204754 5.494708086386 10.800225647804
O 5.937092785694 12.752770338234 7.554822749656
H 6.459679552548 12.731874699056 8.407152758147
H 6.560379344025 12.890048310674 6.784973290144
O 1.052476316752 3.192494253568 0.284763135867
H 1.009686510209 3.892635795528 0.997483876183
H 1.385134340137 3.601676794269 -0.564888471374
O 11.621014134223 7.899470257763 6.835708666826
H 10.723243819476 8.290315257093 7.038806299646
H 12.107936378358 8.496446358905 6.198114886544
O 3.255054397643 5.532098285916 13.500752220167
H 3.169785700155 4.860242146843 12.764995074351
H 3.889107504717 6.253294143532 13.221731148935
Ar 1.43 3.54 6.24
Ar 4.43 10.54 9.24
Ar 11.43 3.54 6.24
Ar 11.43 3.54 2.24
Ar 2.43 5.54 6.24
Ar 10.43 5.54 5.24
&END COORD
&KIND H
BASIS_SET DZVP-GTH-Pade
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-Pade
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND Ar
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-BLYP-q8
&END KIND
&TOPOLOGY
CONNECTIVITY MOL_SET
&MOL_SET
&MOLECULE
NMOL 7
CONN_FILE_NAME topology_fist_WAT.psf
&END
&MOLECULE
NMOL 6
CONN_FILE_NAME topology_fist_ARG.psf
&END
&END
&END
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MC
! IUPTRANS 100
! IUPVOLUME 100
! LBIAS no
! LSTOP no
! NMOVES 1
NSTEP 100
! PMSWAP 0.0
PMSWAP_MOL 0.5 1.0
PMTRAION 0.33
PMTRAION_MOL 1.0 1.0
PMTRANS 0.67
PMTRANS_MOL 0.5 1.0
PMROT_MOL 1.0 1.0
! PMVOLUME 0.0
PMVOLUME 1.0
! PMVOL_BOX 1.0
PMHMC 0.0
PMHMC_BOX 1.0
PRESSURE 1.013
ENSEMBLE GEMC_NPT
RESTART no
BOX2_FILE_NAME MC_QS_box2.inp
RESTART_FILE_NAME mc_restart_1
RMDIHEDRAL 3.0 1.0
RMANGLE 10.0 5.0
RMBOND 0.074 0.07
RMROT 26.0 16.0
RMTRANS 0.58 0.55
RMVOLUME 500.0
TEMPERATURE 298.0
IPRINT 1
AVBMC_ATOM 1 1
PMAVBMC 0.0
PMAVBMC_MOL 0.5 1.0
AVBMC_RMIN 1.0 1.0
AVBMC_RMAX 5.0 5.0
PBIAS 0.5 0.5
ETA 0.0 0.0
VIRIAL_TEMPS 300.0
&END MC
&END MOTION
'''
On 19 September 2012 07:50, Matt McGrath <obfis... at gmail.com> wrote:
> Hello Riping. This error is due to the Gibbs phase rule, which says
> F=C-P+2, where F is the total number of degrees of freedom in the system, C
> is the number of components, and P is the number of phases. In a system of
> pure water with a liquid and vapor phase, C=1 and P=2, so F=1. That is,
> you can only have a single degree of freedom where both phases coexist.
> This is generally the temperature, so for a single component system with
> two phases, you have to use the NVT Gibbs ensemble. If you want to use NpT
> (which has two degrees of freedom, the temperature and the pressure), and
> you have two phases (two simulation boxes), you have to have at least two
> components in your system.
>
> Cheers, Matt
>
>
> On Tuesday, September 18, 2012 8:29:47 PM UTC-5, Northstar wrote:
>>
>> Dear matt,
>>
>> I concern on change A defined above.
>> I follow your instruction to make the second box.
>> box1 and box2 have BOX2_FILE_NAME linked to each other.
>>
>> It comes the following error.
>> '''
>> ****************************************************************
>> *** ERROR in mc_input_parameters_check (MODULE mc_types) ***
>> ****************************************************************
>>
>> *** Cannot have GEMC-NPT simulation with only one molecule type ***
>>
>> *** Program stopped at line number 2068 of MODULE mc_types ***
>>
>> ===== Routine Calling Stack =====
>>
>> 1 CP2K
>> CP2K| Abnormal program termination, stopped by process number 0
>> '''
>>
>>
>> And then I adjust
>> AVBMC_ATOM 1 to be
>> AVBMC_ATOM 3
>> in both input files.
>> The following error comes.
>> '''
>> **************************************************************
>> *** ERROR in mc_input_parameters_check (MODULE mc_types) ***
>> ****************************************************************
>>
>> *** Cannot have GEMC-NPT simulation with only one molecule type ***
>>
>> *** Program stopped at line number 2068 of MODULE mc_types ***
>>
>> ===== Routine Calling Stack =====
>>
>> 1 CP2K
>> CP2K| Abnormal program termination, stopped by process number 0
>> '''
>>
>> Is it any help for me?
>> Thank you very much.
>>
>> WANG Riping
>> 2012.9.19
>>
>>
>>
>>
>>
>>
>>
>> --
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--
******************************************************************************
WANG Riping
Ph.D student,
Institute for Study of the Earth's Interior,Okayama University,
827 Yamada, Misasa, Tottori-ken 682-0193, Japan
Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)
E-mail: wang.ri... at gmail.com
******************************************************************************
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