psf problems

[Toon]

Hi,

I've been trying to run an mc simulation with the input given below.
I'm just trying to understand how this should work in cp2k. The input
is just a dummy example. When I try to run this example (with
cp2k.sdbg), I got this error:

...
 PSF_INFO| Parsing the NATOM section
 PSF_INFO| NATOM =        5
 PSF_INFO| Parsing the NBOND section
 PSF_INFO| NBOND =        4
 PSF_INFO| Parsing the NTHETA section
 PSF_INFO| NTHETA =        6
 PSF_INFO| Parsing the NPHI section
 PSF_INFO| NPHI =        0
At line 886 of file /home/toon/tmp/build/cp2k/makefiles/../src/
topology_util.F
Traceback: (Innermost first)
   Called from line 498 of file /home/toon/tmp/build/cp2k/makefiles/../
src/topology_psf.F
   Called from line 359 of file /home/toon/tmp/build/cp2k/makefiles/../
src/topology.F
   Called from line 206 of file /home/toon/tmp/build/cp2k/makefiles/../
src/topology.F
   Called from line 279 of file /home/toon/tmp/build/cp2k/makefiles/../
src/qs_environment.F
   Called from line 111 of file /home/toon/tmp/build/cp2k/makefiles/../
src/qs_main.F
   Called from line 729 of file /home/toon/tmp/build/cp2k/makefiles/../
src/f77_interface.F
   Called from line 268 of file /home/toon/tmp/build/cp2k/makefiles/../
src/cp2k_runs.F
   Called from line 847 of file /home/toon/tmp/build/cp2k/makefiles/../
src/cp2k_runs.F
   Called from line 248 of file /home/toon/tmp/build/cp2k/makefiles/../
src/cp2k.F
Fortran runtime error: Array element out of bounds: 31 in (1:5), dim=1


The psf file is also given below. It describes the topology of exactly
one of the eight methane molecules. I believe the psf file is correct,
is it? I did take a look at the part of the code where the error
occurs but I don't really understand what it is expected to do. (It
reads the psf file, something goes wrong when processing the one-four
pairs, but I don't get the details.) Is there something wrong in the
input/psf file or is this a bug? The examples from the regtests work
on my machine.

best regards,

Toon



the input file:


&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
    &COORD
  C         7.1545135964        0.2916147406        0.6622232680
  H         6.6668950468        1.1504609369        1.1033507689
  H         7.6334667531        0.6233226102       -0.2564860726
  H         6.4208845485       -0.4795931637        0.4356274201
  H         7.9005900072       -0.1048244889        1.3410306662
  C         6.8528101393        3.6807499565        1.5744193983
  H         6.4514929741        2.8349587584        2.1188989803
  H         7.7679317225        3.4073223315        1.0559592149
  H         7.0709998781        4.4961704973        2.2881955953
  H         6.1341098685        4.0308814768        0.8225903997
  C         1.9813613499        6.7192653419        5.8763727299
  H         2.0321973418        7.4196170794        6.7046158757
  H         1.2903991153        7.1400631283        5.1330330349
  H         1.5834916118        5.7941607545        6.2462624125
  H         2.9782222352        6.5700588933        5.4382607646
  C         6.8935808834       10.9042343214        4.8896018240
  H         6.9090027651       10.0556726408        5.5732300957
  H         7.1082178538       11.7975226536        5.4836337927
  H         5.9106655806       10.9864139714        4.4468607567
  H         7.6585223681       10.7854616816        4.0984669623
  C         3.4097928887        4.5767446702        2.2242443860
  H         3.0529585247        4.4184677018        1.2009363529
  H         3.2785552112        3.6406911435        2.7889006394
  H         2.8302525350        5.3840010296        2.6917414739
  H         4.4528957985        4.8811323379        2.2007501082
  C         2.9805519373        8.2006034213        9.5372130039
  H         3.3335722902        9.0450868984       10.1155313292
  H         2.1188103649        7.7275659069       10.0272973693
  H         3.7804325728        7.4372375456        9.4173176654
  H         2.6890775746        8.5348163384        8.5285057129
  C         6.0352120743        6.4801397125        4.0960140077
  H         6.5874102060        7.3836880272        3.9041291362
  H         5.4489916745        6.2452884244        3.2172777054
  H         5.3670640659        6.6104228115        4.9504368037
  H         6.7521214494        5.6814792763        4.3123759997
  C         3.2928814788        2.5582719306        5.8498575291
  H         3.0860227820        2.3159397213        6.8922542536
  H         3.5005462509        3.6199393877        5.7655448415
  H         2.4455631533        2.3255776287        5.2113735329
  H         4.1684058503        1.9781743596        5.5368454612
    &END COORD
    &TOPOLOGY
      CONNECTIVITY MOL_SET
      &MOL_SET
        NMOL 8
        CONN_FILE_NAME single.psf
      &END
    &END TOPOLOGY
    &PRINT
      &TOPOLOGY_INFO
        EACH 1
        PSF_INFO T
      &END TOPOLOGY_INFO
    &END PRINT
  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  FFT_LIB FFTW3
  PROJECT mc
  RUN_TYPE MC
&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
    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
    TEMP 101.055000
    AVBMC_RMIN 1.0
    AVBMC_RMAX 5.0
    AVBMC_ATOM 1
    PBIAS 0.5
    PMAVBMC_MOL 1.0
    PMSWAP_MOL 1.0
    PMROT_MOL 1.0
    PMTRANS_MOL 1.0
    PMTRAION_MOL 1.0
  &END MC
  &PRINT
    &TRAJECTORY
      EACH 5
    &END TRAJECTORY
  &END PRINT
&END MOTION


The file single.psf looks like this:

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