MC-QS-NPT calculations
Matt McGrath
obfis... at gmail.com
Tue Sep 18 18:59:13 UTC 2012
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
> '''
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20120918/f54f13ca/attachment.htm>
More information about the CP2K-user
mailing list