[CP2K:109] Re: psf problems

Teodoro Laino teodor... at gmail.com
Fri Jun 1 16:59:26 CEST 2007


Thanks for the files Toon,

it needs a COORD section mostly because the conversion to the new  
input was not fully
completed for the MC module.

Teo
On 1 Jun 2007, at 15:18, Toon wrote:

>
> My apologies for the inconveinience. This is a more complete
> description of the problem: I'm now running a cp2k compilation checked
> out this morning. I have a problem that seems to be related to these
> two input lines:
>
>       COORDINATE XYZ
>       COORD_FILE_NAME geometry.xyz
>
> The error given by cp2k looks like this:
>
> ...
>  MC| The moves will not be biased,
>  MC| A full energy calculation will be done at every step.
>  MC|    4 swap insertions will be attempted per molecular swap move
>
>  File name mc.inp
>
>
>  ************************************************
>  *** ERROR in mc_types.F/mc_input_file_create ***
>  ************************************************
>
>  *** Could not find &END after &COORD (make sure & is the first in the
> ***
>  *** same column after &COORD)
> ***
>
>
>  ===== Routine Calling Stack =====
>
>             1 CP2K
>
>  CP2K| Stopped by process
> number                                               0
>  CP2K| Abnormal program termination
>
> Aborted
>
>
> It appears that the MC code requires the COORD section to be used
> instead of other means of defining the molecular geometry. These are
> all the input files:
>
> mc.inp:
>
> &FORCE_EVAL
>
>   METHOD Quickstep
>   &DFT
>     &QS
>       METHOD PM3
>       EPS_DEFAULT 1.0E-12
>       EPS_GVG 1.0E-6
>       EPS_PGF_ORB 1.0E-6
>     &END QS
>     &SCF
>       EPS_SCF 1.0E-6
>       MAX_SCF 150
>       SCF_GUESS atomic
>     &END SCF
>   &END DFT
>
>   &SUBSYS
>     &CELL
>       ABC 7.800000 7.800000 7.800000
>       UNIT ANGSTROM
>     &END CELL
>     &TOPOLOGY
>       COORDINATE XYZ
>       COORD_FILE_NAME init.xyz
>       CONNECTIVITY MOL_SET
>       &MOL_SET
>         &MOLECULE
>           NMOL 8
>           CONN_FILE_NAME single.psf
>           CONNECTIVITY UPSF
>         &END
>       &END
>     &END TOPOLOGY
>     &PRINT
>       &TOPOLOGY_INFO
>         EACH 1
>         PSF_INFO T
>       &END TOPOLOGY_INFO
>     &END PRINT
>   &END SUBSYS
> &END FORCE_EVAL
>
> &GLOBAL
>   FFT_LIB FFTSG
>   PROJECT mc
>   RUN_TYPE MC
> &END GLOBAL
>
> &MOTION
>   &MC
>     IUPTRANS 100
>     IUPVOLUME 100
>     LBIAS no
>     LSTOP no
>     NMOVES 1
>     NSTEP 10
>     PMSWAP 0.0
>     PMSWAP_MOL 1.0
>     PMTRAION 0.00
>     PMTRAION_MOL 1.0
>     PMTRANS 0.5
>     PMTRANS_MOL 1.0
>     PMROT_MOL 1.0
>     PMVOLUME 0.2
>     PMVOL_BOX 1.0
>     PRESSURE 1.013
>     ENSEMBLE traditional
>     RESTART no
>     RESTART_FILE_NAME mc_restart_1
>     RMDIHEDRAL 1.0
>     RMANGLE 3.0
>     RMBOND 0.074
>     RMROT 26.0
>     RMTRANS 0.38
>     RMVOLUME 1.0
>     TEMPERATURE 298.0
>     IPRINT 1
>     AVBMC_ATOM 1
>     NSWAPMOVES 4
>     PMAVBMC 0.5
>     PMAVBMC_MOL 1.0
>     AVBMC_RMIN 2.0
>     AVBMC_RMAX 4.0
>     PBIAS 0.5
>     VIRIAL_TEMPS 300.0
>   &END MC
>   &PRINT
>     &TRAJECTORY
>       EACH 5
>     &END TRAJECTORY
>   &END PRINT
> &END MOTION
>
> This is single.psf
>
> PSF
>
>       1 !NTITLE
> None
>
>       5 !NATOM
>       1 NAME    1 NAME  C     C 0.0    12.010700 0
>       2 NAME    1 NAME  H     H 0.0     1.007940 0
>       3 NAME    1 NAME  H     H 0.0     1.007940 0
>       4 NAME    1 NAME  H     H 0.0     1.007940 0
>       5 NAME    1 NAME  H     H 0.0     1.007940 0
>
>       4 !NBOND
>       2       1       3       1       4       1       5       1
>
>       6 !NTHETA
>       4      1      2      5      1      2      3      1      2
>       5      1      4      4      1      3      5      1      3
>
>       0 !NPHI
>
>       0 !NIMPHI
>
>       0 !NDON
>
>       0 !NACC
>
>       0 !NNB
>
>
> This is init.xyz
>
>       40
>  i =     200, E =       22.6433415965
>   C         6.9039075582        2.2556748672        0.6684090906
>   H         7.5807042939        2.9514646584        0.1778234170
>   H         6.4359114825        1.6148018511       -0.0751255788
>   H         6.1411834553        2.8077213762        1.2123856443
>   H         7.4649087760        1.6437421117        1.3661103663
>   C         6.9115470203        6.1425921064        2.1589360246
>   H         7.6276416557        6.8618026951        2.5486690023
>   H         7.4061522809        5.4950308617        1.4429986121
>   H         6.1001618632        6.6677780946        1.6615302422
>   H         6.5170086641        5.5418353691        2.9752995498
>   C         0.8124559617        6.2174060423        6.1085385115
>   H         0.9682759157        6.3527520522        5.0415332216
>   H        -0.0050460555        6.8521178205        6.4438165561
>   H         1.7204472263        6.4844467269        6.6359163451
>   H         0.5776741793        5.1779744893        6.3188571695
>   C         4.6568183079        8.5306984679        4.5589000442
>   H         5.4014171220        8.0383130247        5.1798098710
>   H         4.0720357993        7.7856805661        4.0247749152
>   H         5.1510519252        9.1888538100        3.8480745892
>   H         3.9962925018        9.1156867542        5.1893066759
>   C         3.0026367985        4.6804958145        2.1341762406
>   H         2.5872117262        5.3961909512        2.8398055744
>   H         3.5973758287        3.9441956718        2.6702281645
>   H         3.6343783322        5.2012588593        1.4230404511
>   H         2.1983186479        4.1851221980        1.5958594440
>   C         3.0357598254        8.6354879819        8.5015934277
>   H         2.2355644284        8.1192114793        9.0268620523
>   H         3.7132001125        7.9084963590        8.0584302518
>   H         3.5842911872        9.2497091821        9.2067104274
>   H         2.6159490587        9.2689729491        7.7228475826
>   C         8.5668539873        2.2952643674        4.5588139458
>   H         9.3584593729        2.7884860822        5.1172331341
>   H         9.0003049169        1.6000473260        3.8438410104
>   H         7.9715191708        3.0389332591        4.0342037810
>   H         7.9309384985        1.7492402764        5.2468924719
>   C         4.7102978422        4.6594015643        6.0167776096
>   H         5.5013143603        4.2000713116        5.4279574197
>   H         5.1427927774        5.3339687406        6.7519655838
>   H         4.1333208145        3.8893804981        6.5228756168
>   H         4.0540983796        5.2195783822        5.3595115407
>
>
>
>
> >




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