GROMACS version: version 2023.2
GROMACS modification: No
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I am trying to run MD simulation of the Kalp15 (refering to the tutorial in KALP-15 in DPPC, by using the input files generated from Charmm-Gui). I am able to run NVT and NPT analyses for system equilibration. However, I got error when trying to simulate the MD simulation.
“Pressure scaling more than 1%. This may mean your system is not yet equilibrated. Use of Parrinello-Rahman pressure coupling during equilibration can lead to simulation instability, and is discouraged.”
The same input files was successfully run in Intel Core i5 processor coupled with RTX3080 GPU. Does it mean that the error was due to the incompatibility of the software installed in the latest version of macOS?