Montecarlo

Francesco francesc... at gmail.com
Tue Sep 14 18:38:35 CEST 2010


Hi to all,

I would like to use the CP2K-Montecarlo module in order to do a
conformational analysis test, with DFT.

In order to understand what to do, I have started with ethane (and
other small molecules), but any attempt failed till now. I've used the
file in the regtest as a template, but in the best case I obtained the
error attached below.

After some tests, it seems to me that the Number of molecule types
vary as the number of atoms: I tried also to define a psf file, but
with other errors. By the way with "CONN_FILE_FORMAT OFF" should
overcome this request. Or am I wrong?

Has anybody of you done something similar?
Any help will be appreciated.

Thanks in advance,
Francesco


--------------------------------------------------------------------------------
 Number of molecule types            8
 &MOLECULE sections found            1


 *
 *** ERROR in mc_types.F/mc_input_file_create  ***
 *


 *** Did not find MOLECULE sections for every molecule in the
simulation  ***
 *** (make sure both input files have all
types)                          ***

----------------------------------------------------------------------------------
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &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
    &END CELL
    &COORD
 C     0.000000     0.000000     0.000000
 C     0.000000     0.000000     1.450000
 H     1.026720     0.000000     1.812996
 H    -0.513360     0.889165     1.813000
 H    -0.513360    -0.889165     1.813000
 H    -1.026719     0.000000    -0.363000
 H     0.513360     0.889165    -0.363000
 H     0.513360    -0.889165    -0.363000
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-Pade
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND C
      BASIS_SET DZVP-GTH-Pade
      POTENTIAL GTH-BLYP-q4
    &END KIND
    &TOPOLOGY
      &MOL_SET
        &MOLECULE
          NMOL 1
          CONN_FILE_FORMAT OFF
        &END MOLECULE
      &END MOL_SET
      CONNECTIVITY MOL_SET
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT ethane_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
    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


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