[gmx-users] atom index (1) in settles out of bounds (1-0)

[infante at few.vu.nl]

Dear developers,

   Im new with GROMACS and I've been trying to run a geometry optimization.
I have got the following error and Im not able to figure out the reason of 
that. I attach the .top file that I have created. 
The error is :

Fatal error: [ file "/usr/local/opt/gromacs-3.2.1-mpi-dp/share/top/spc.itp", 
line 41 ]:
             Atom index (1) in settles out of bounds (1-0)

and the .top file is:

;
;       File 'hepta+h2o.top' was generated
;       By user: v13 (1551)
;       On host: a1.teras.sara.nl
;       At date: Tue Jan 25 19:29:36 2005
;
;       This is your topology file
;       "I Wonder, Should I Get Up..." (J. Lennon)
;
[ defaults ]
; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
  1             1               no              1.0     1.0

[ atomtypes ]
;name     mass      charge   ptype          c6           c12
    U     0.000      0.000     A    0.000484219   1.1667e-07
   FA     0.000      0.000     A    0.000938967   8.63035e-07
   FB     0.000      0.000     A    0.000938967   8.63035e-07
   OA     0.000      0.000     A    0.002365065   1.59047e-06
   OP     0.000      0.000     A    0.002490413   2.43645e-06
   HP     0.000      0.000     A    3.92554e-07   5.8608e-13

; Include forcefield parameters for hepta complex
[ moleculetype ]
; name  nrexcl
HEPTA       3

[ atoms ]
;   nr    type   resnr  residu    atom    cgnr  charge    mass
     1       U       1   HEPTA      U1       1   3.900  238.029
     2      FA       1   HEPTA      F2       2  -0.899   18.998
     3      FB       1   HEPTA      F3       2  -0.899   18.998
     4      OA       1   HEPTA      O4       2  -1.080   15.999
     5      FA       1   HEPTA      F5       3  -0.899   18.998
     6      FB       1   HEPTA      F6       3  -0.899   18.998
     7      OA       1   HEPTA      O7       3  -1.080   15.999
     8      OP       1   HEPTA      O8       4  -0.762   15.999
     9      HP       1   HEPTA      H9       4   0.308    1.008
    10      HP       1   HEPTA      H10      4   0.308    1.008

[ bonds ]
;  ai    aj funct           c0           c1
    1     2     1 2.272000e-01 1.603540e+05
    1     3     1 2.310000e-01 1.528180e+05
    1     4     1 1.825000e-01 4.103060e+05
    1     5     1 2.272000e-01 1.603540e+05
    1     6     1 2.310000e-01 1.528180e+05
    1     7     1 1.825000e-01 4.103060e+05
    1     8     1 2.703000e-01 1.264910e+05
    8     9     1 0.957200e-01 5.024160e+05
    8    10     1 0.957200e-01 5.024160e+05


[ pairs ]
;  ai    aj funct           c0           c1
    1     2     1 0.000000e+00 0.000000e+00
    1     3     1 0.000000e+00 0.000000e+00
    1     4     1 0.000000e+00 0.000000e+00
    1     5     1 0.000000e+00 0.000000e+00
    1     6     1 0.000000e+00 0.000000e+00
    1     7     1 0.000000e+00 0.000000e+00
    1     8     1 0.000000e+00 0.000000e+00
    8     9     1 0.000000e+00 0.000000e+00
    8    10     1 0.000000e+00 0.000000e+00

[ angles ]
;  ai    aj    ak funct           c0           c1
;    1     8     9     1
;    1     8    10     1
    2     1     3     1 0.800000e+02 1.632852e+02
    2     1     4     1 0.900000e+02 6.573760e+02
    2     1     5     1 1.270000e+02 3.349440e+02
;    2     1     6     1
    2     1     7     1 0.900000e+02 6.573760e+02
    2     1     8     1 0.600000e+02 1.163930e+03
    3     1     4     1 0.900000e+02 6.363936e+02
;    3     1     5     1
    3     1     6     1 1.200000e+02 5.191632e+02
    3     1     7     1 0.900000e+02 6.363936e+02
    3     1     8     1 1.400000e+02 1.214172e+02
    4     1     5     1 0.900000e+02 6.573760e+02
    4     1     6     1 0.900000e+02 6.363936e+02
    4     1     7     1 1.800000e+02 3.014496e+02
    4     1     8     1 0.900000e+02 3.349440e+02
    5     1     6     1 0.800000e+02 1.632852e+02
    5     1     7     1 0.900000e+02 6.573760e+02
    5     1     8     1 0.600000e+02 1.163930e+03
    6     1     7     1 0.900000e+02 6.363936e+02
    6     1     8     1 1.400000e+02 1.214172e+02
    7     1     8     1 0.900000e+02 3.349440e+02
    9     8    10     1 1.045200e+02 8.374000e+02
    8     9    10     1 1.277400e+02 0.000000

; Include evntual ions parameters
;#include "ions.itp"

; Include tip3p water topology
#include "spc.itp"

[ system ]
HEPTA in water

[ molecules ]
HEPTA  1
SOL    644