求助：做能量最小化时报错 - 计算化学公社

Step -1:
Atom 43788 moved more than the distance allowed by the domain decomposition (3.025000) in direction X
distance out of cell -8.729988
New coordinates: -5.705 1.495 6.319
Old cell boundaries in direction X: 3.025 6.050
New cell boundaries in direction X: 3.025 6.050
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Program: gmx mdrun, version 2021.3
Source file: src/gromacs/domdec/redistribute.cpp (line 217)
MPI rank: 4 (out of 4)
Fatal error:
One or more atoms moved too far between two domain decomposition steps.
This usually means that your system is not well equilibrated
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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