[gmx-users] error during equilibriation

sreelakshmi ramesh sree.lakshmi at research.iiit.ac.in
Sat Jun 11 08:03:29 CEST 2011


Dear all,
am trying to simulate a cnt double  walled  in tip 4p water .had no problem
till minimization but during equilibri i got the following error....any
suggestions please.
*A list of missing interactions:
               Angle of   2097 missing     14
      Ryckaert-Bell. of   1286 missing     12
               LJ-14 of   2801 missing      8
          exclusions of  31870 missing     14

Molecule type 'ICE'
the first 10 missing interactions, except for exclusions:
               LJ-14 atoms   79  299           global    79   299
               LJ-14 atoms  165  299           global   165   299
               Angle atoms  167  207  299      global   167   207   299
      Ryckaert-Bell. atoms  167  207  299  285 global   167   207   299
285
      Ryckaert-Bell. atoms  173  175  285  299 global   173   175   285
299
               LJ-14 atoms  173  299           global   173   299
               LJ-14 atoms  173  352           global   173   352
               Angle atoms  175  285  299      global   175   285   299
               Angle atoms  175  285  352      global   175   285   352
      Ryckaert-Bell. atoms  175  285  299  207 global   175   285   299
207

-------------------------------------------------------
Program mdrun, VERSION 4.5.3
Source code file: domdec_top.c, line: 356

Fatal error:
48 of the 46602 bonded interactions could not be calculated because some
atoms involved moved further apart than the multi-body cut-off distance (1
nm) or the two-body cut-off distance (1 nm), see option -rdd, for pairs and
tabulated bonds also see option -ddcheck
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors*
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