[gmx-users] Error in NPT simulation

Nagasree Garapati nagasree.garapati at mail.wvu.edu
Tue May 29 21:11:13 CEST 2018

Dear all

I am getting following error while running NPT simulation.

I did energy minimization and NVT simulations, which ran successfully but when I proceed to NPT simulation, I am getting below error.

Step 142, time 0.284 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms -nan, max 0.003869 (between atoms 33 and 76)
bonds that rotated more than 30 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
Segmentation fault (core dumped)

Not sure, what could be the reason for error.

Any thoughts ?

With Regards
Nagasree Garapati
Research Assistant Professor
Dept of Chemical and Biomedical Engineering
West Virginia University
PO Box 6102
Morgantown, WV 26506-6102
304 293-5028<tel:304%20293-5028>(O)
304 276-3674(M)

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