[CP2K:109] Re: psf problems
Teodoro Laino
teodor... at gmail.com
Fri Jun 1 14:59:26 UTC 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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