In a topology with [ pairs ] between far atoms I get a fatal error when using domain decomposition.
What I do not understand is why the error is different with or without -noddcheck
without -noddchek
Fatal error: 6896 of the 94640 bonded interactions could not be calculated because some atoms involved moved further apart than the multi-body cut-off distance (5.37973 nm) or the two-body cut-off distance (5.37973 nm), see option -rdd, for pairs and tabulated bonds also see option -ddcheck
with -noddcheck
Fatal error: 69200 of the 94640 bonded interactions could not be calculated because some atoms involved moved further apart than the multi-body cut-off distance (1.45 nm) or the two-body cut-off distance (1.45 nm), see option -rdd, for pairs and tabulated bonds also see option -ddcheck
I suspect this is an issue in the local_topology_checker. My expectation would be that the check should be ignored when using -noddcheck and in any case the error should be the same
gromacs 2023.1
gmx mdrun -nt 4
gmx mdrun -nt 4 -noddcheck
using the attached tpr
Edited by Carlo Camilloni
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