[gmx-users] DD fails

Dr. Vitaly Chaban vvchaban at gmail.com
Mon May 20 07:11:49 CEST 2013

any ideas what the below error message can indicate?

Step 350755:
The charge group starting at atom 44257 moved than the distance allowed by
the domain decomposition (2.745686) in direction Z
distance out of cell 32.799423
Old coordinates:    4.794    4.299    4.356
New coordinates:  -72.747  -69.851   38.291
Old cell boundaries in direction Z:    2.746    5.491
New cell boundaries in direction Z:    2.746    5.491

The system is reasonably equilibrated. It is NOT a gas phase. The listed
displacement is NOT possible, according to conventional wisdom. The
question is what can make mdrun say that it happens?

Thank you. Dr. Vitaly Chaban

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