MC-QS-NPT calculations

Northstar wang.ri... at gmail.com
Thu Sep 13 23:31:40 UTC 2012

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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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