Program: gmx mdrun, version 2019.1
Source file: src/gromacs/mdlib/sim_util.cpp (line 752)
MPI rank: 3 (out of 4)
Fatal error:
Step 700: The total potential energy is nan, which is not finite. The LJ and
electrostatic contributions to the energy are 0 and 0, respectively. A
non-finite potential energy can be caused by overlapping interactions in
bonded interactions or very large or Nan coordinate values. Usually this is
caused by a badly- or non-equilibrated initial configuration, incorrect
interactions or parameters in the topology.
Hi Susheel Pangeni ,
When are you getting this error, during NPT or NVT equilibration?
Hello ,
This is in the production run which has Parinello rahman pressure coupling. I have gone through tutorials of Gromacs which are very useful but I am still facing same issue.
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