Hi I was testing the same lysozyme.pdb file under 3.3.3 and 4.0.5 version under 16 nodes.
Simply, lysozyme.pdb + water. There is no problems (errors) with 3.3.3 version. However, with 4.0.5 version, the same lysozyme pdb file with the same simulation condition. except mdrun -pd with minimisation steps Then, Relaxation of solvent and hydrogen atom positions: Position restrained MDIt shows the following errors. ------------------------------------------------------- Program mdrun_mpi, VERSION 4.0.5 Source code file: domdec.c, line: 3651 Fatal error: A charge group moved too far between two domain decomposition steps This usually means that your system is not well equilibrated ------------------------------------------------------- How does it happen? Why? Thank you Lin
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