[CP2K:4041] Re: MC-QS-NPT calculations
Riping Wang
wang.ri... at gmail.com
Wed Sep 19 01:29:46 UTC 2012
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
On 18 September 2012 14:59, Matt McGrath <obfis... at gmail.com> wrote:
> Hello. I can see the problem with change A. When you change from
> TRADITIONAL to NPT_GEMC, you are changing the number of simulation boxes
> from 1 to 2. In order to do the second box, it needs an additional input
> file, whose name is given by BOX2_FILE_NAME. MC_QS.inp doesn't have that
> field in it, so it tries to open a blank file and then crashes with the
> error you're seeing. You need to make another file, perhaps MC_QS_2.inp,
> and add a line for BOX2_FILE_NAME to both files. BOX2_FILE_NAME for
> MC_QS.inp will be MC_QS_2.inp, and BOX2_FILE_NAME for MC_QS_2.inp will be
> MC_QS.inp. Then each file knows about the other and CP2K can create two
> simulation boxes.
>
> The problem with action B is related to that as well. You have made it so
> that there is only one molecule type in box 1 (water). However, when CP2K
> goes to box 2, it sees that argon is present as well. If you add the
> following section to box 1 (and be sure that BOX2_FILE_NAME is correct in
> both boxes) and add the DFT stuff to box 2 as well, it should work.
>
> &MOLECULE
> NMOL 0
> CONN_FILE_NAME topology_fist_ARG.psf
> &END
>
> Make sure the NMOL is correct for the number of molecules of that type in
> the box. Also be sure that all the molecules are included together, and
> that they are arranged in the coordinate section to be in the same order
> that they are in the TOPOLOGY section. Does that make sense?
>
> Cheers, Matt
>
>
> On Thursday, September 13, 2012 6:31:40 PM UTC-5, Northstar wrote:
>>
>> Dear Matt,
>>
>> I am trying to establish MC-QS-NPT calculations.
>> I tested MC_QS.inp and GEMC_Npt_box1.inp in cp2k/test/MC, with the latest
>> cp2k version.
>> It works well.
>> And then I make two kinds of modifications, type A and B.
>> Both have error.
>>
>> Type A:
>> I used the MC_QS.inp file as model file
>> I only changed the "ENSEMBLE traditional" into "ENSEMBLE GEMC_NPT", and
>> did nothing else.
>> The error is
>> '''
>> **********************************************
>> *** ERROR in open_file (MODULE cp_files) ***
>> **********************************************
>>
>> *** The specified OLD file <> cannot be opened. It does not exist. ***
>>
>> *** Program stopped at line number 375 of MODULE cp_files ***
>>
>> ===== Routine Calling Stack =====
>>
>> 2 create_cp2k_input_reading
>> 1 CP2K
>> CP2K| Abnormal program termination, stopped by process number 0
>> '''
>> The modified input file is:
>> '''
>>
>> Type B:
>> I used the MC_QS.inp and GEMC_Npt_box1.inp file as model files.
>> I past the motion section of MC_QS.inp by the motion section of
>> GEMC_Npt_box1.inp
>> The error is:
>> '''
>> Number of molecule types 2
>> &MOLECULE sections found 1
>>
>>
>> *********************************************************
>> *** ERROR in mc_input_file_create (MODULE mc_types) ***
>> *********************************************************
>>
>> *** Did not find MOLECULE sections for every molecule in the simulation
>> ***
>> *** (make sure both input files have all types)
>> ***
>>
>> *** Program stopped at line number 1030 of MODULE mc_types ***
>>
>> ===== Routine Calling Stack =====
>>
>> 1 CP2K
>> CP2K| Abnormal program termination, stopped by process number 0
>> '''
>>
>>
>> I pasted error and modified input files as appendex bellow.
>> Could you help me out?
>> Thank you very much.
>>
>>
>> WANG Riping
>> 2012.9.14
>>
>>
>>
>> Appendix
>> The modified input file for Type A.
>> '''
>>
>> &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 5.04977 5.04977 5.04977
>> &CELL_REF
>> ABC 4.04977 4.04977 4.04977
>> &END CELL_REF
>> &END CELL
>> &COORD
>> O 2.8618391587 1.1262212638 0.8067716497
>> H 3.7885812039 1.2213178792 0.4837188849
>> H 2.4050791412 1.6367607407 0.0086990777
>> O 1.2482936756 0.6926552354 3.5876311084
>> H 2.0049860962 0.0755517129 3.2546387846
>> H 1.1567427889 1.2966422959 2.8169934311
>> O 4.8631825886 4.1751225282 1.5320584673
>> H 4.0339593053 4.7472306483 1.6023778687
>> H 4.5959779716 3.3785364775 1.1011958798
>> &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
>> &TOPOLOGY
>> &MOL_SET
>> &MOLECULE
>> NMOL 3
>> CONN_FILE_NAME topology_atoms_WAT.psf
>> &END
>> &END
>> CONNECTIVITY MOL_SET
>> &END TOPOLOGY
>> &END SUBSYS
>> &END FORCE_EVAL
>> &GLOBAL
>>
>> PROJECT H2O_MC
>> RUN_TYPE MC
>> PRINT_LEVEL LOW
>> &END GLOBAL
>> &MOTION
>> &MC
>> IUPTRANS 6400000
>> IUPVOLUME 3200000
>> LBIAS no
>> LSTOP yes
>> NMOVES 8
>> NSTEP 2
>> PMSWAP 0.0
>> PMTRAION 0.00
>> PMTRANS 0.00
>> PMVOLUME 1.00
>> PMVOL_BOX 1.00
>> PMHMC 0.0
>> PMHMC_BOX 1.0
>> PRESSURE 1.013
>> ENSEMBLE traditional
>> RESTART no
>> RESTART_FILE_NAME mc_restart_1
>> RMDIHEDRAL 3.0
>> RMANGLE 3.0
>> RMBOND 0.074
>> RMROT 26.0
>> RMTRANS 0.38
>> RMVOLUME 0.5
>> TEMPERATURE 398.0
>> AVBMC_RMIN 1.0
>> AVBMC_RMAX 5.0
>> AVBMC_ATOM 1
>> PBIAS 0.5
>> ETA 0.0
>> PMAVBMC_MOL 1.0
>> PMSWAP_MOL 1.0
>> PMROT_MOL 1.0
>> PMTRANS_MOL 1.0
>> PMTRAION_MOL 1.0
>> VIRIAL_TEMPS 300.0
>> &END MC
>> &END MOTION
>> '''
>>
>> The modified input file for Type B.
>> '''
>> &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 5.04977 5.04977 5.04977
>> &CELL_REF
>> ABC 4.04977 4.04977 4.04977
>> &END CELL_REF
>> &END CELL
>> &COORD
>> O 2.8618391587 1.1262212638 0.8067716497
>> H 3.7885812039 1.2213178792 0.4837188849
>> H 2.4050791412 1.6367607407 0.0086990777
>> O 1.2482936756 0.6926552354 3.5876311084
>> H 2.0049860962 0.0755517129 3.2546387846
>> H 1.1567427889 1.2966422959 2.8169934311
>> O 4.8631825886 4.1751225282 1.5320584673
>> H 4.0339593053 4.7472306483 1.6023778687
>> H 4.5959779716 3.3785364775 1.1011958798
>> &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
>> &TOPOLOGY
>> &MOL_SET
>> &MOLECULE
>> NMOL 3
>> CONN_FILE_NAME topology_atoms_WAT.psf
>> &END
>> &END
>> CONNECTIVITY MOL_SET
>> &END TOPOLOGY
>> &END SUBSYS
>> &END FORCE_EVAL
>> &GLOBAL
>>
>> PROJECT H2O_MC
>> RUN_TYPE MC
>> PRINT_LEVEL LOW
>> &END GLOBAL
>> &MOTION
>> &MC
>> IUPTRANS 100
>> IUPVOLUME 100
>> LBIAS yes
>> LSTOP no
>> NMOVES 1
>> NSTEP 1
>> PMSWAP 0.0
>> PMSWAP_MOL 0.5 1.0
>> PMTRAION 0.00
>> PMTRAION_MOL 1.0 1.0
>> PMTRANS 0.5
>> PMTRANS_MOL 0.5 1.0
>> PMROT_MOL 1.0 1.0
>> PMVOLUME 0.5
>> PMVOL_BOX 0.5
>> PMHMC 0.0
>> PMHMC_BOX 1.0
>> PRESSURE 1.013
>> ENSEMBLE GEMC_NPT
>> RESTART no
>> BOX2_FILE_NAME GEMC_NpT_box2.inp
>> RESTART_FILE_NAME mc_restart_1
>> RMDIHEDRAL 3.0 1.0
>> RMANGLE 3.0 5.0
>> RMBOND 0.074 0.07
>> RMROT 26.0 16.0
>> RMTRANS 0.38 0.25
>> RMVOLUME 500.0
>> TEMPERATURE 298.0
>> IPRINT 24
>> 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
>> '''
>>
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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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