I use the gmx4.04 version. The detail error information is as follows. May be there is a bug in domain decompostion method because someone met this problem beforce.
-------------------------------- Not all bonded interactions have been properly assigned to the domain decomposition cells A list of missing interactions: G96Angle of 3704 missing 1 Molecule type 'DEN' the first 10 missing interactions, except for exclusions: G96Angle atoms 62 129 130 global 5162 5229 5230 ------------------------------------------------------- Program mdrun_mpi, VERSION 4.0.4 Source code file: domdec_top.c, line: 341 Fatal error: 1 of the 13956 bonded interactions could not be calculated because some atoms involved moved further apart than the multi-body cut-off distance (1.2 nm) or the two-body cut-off distance (1.2 nm), see option -rdd, for pairs and tabulated bonds also see option -ddcheck -------------------------------------------- -- wende
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