Total potential energy goes crazy, but I don't know why this happens.
Hi, the total potential energy goes +nan as follows:
@ s0 legend "Potential"
or in the slurm file, the error is shown as follows:
Step 5000: The total potential energy is
nan, which is not finite. The LJ and or non-equilibrated initial configuration,
electrostatic contributions to the energy are 11004.6 and -1.05819e+06,
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
incorrect interactions or parameters in the topology.
However, once checking upon each potential from the .edr file such as Bond, U-B, Dihedrals, LJ-14, Coulomb-14, LJ-(SR), Coulomb-(SR) and Coul.-recip., everything is fine.
I am using Gromacs 2019.3 and running simulations using a GPU node. I attached .tpr and .edr file.