GROMACS version: 2022.5, 2021.4 and 5.0.2
GROMACS modification: No
I am running a simulation of toluene solvent in NPT ensemble at 300K using Parrinello-Rahman barostat and Nose-Hoover thermostat. While the simulation was running fine with Gromacs 5.0.2, it is unstable and crashes after approximately 400 ps with newer versions of Gromacs, such as 2021.4 or 2022.5.
I tried to compare tpr files with gmx_mpi check and found no differences. mdout.mdp files are also identical, except for the ld_seed.
Did anyone observe similar discrepancies between different versions of Gromacs?
Files that are needed to reproduce the issue are attached
md_npt_long.mdp (2 KB)
topol.top (190 Bytes)
ffnonbonded.itp.dat (1.2 KB)
forcefield.itp.dat (142 Bytes)
md_eq.gro.dat (909.7 KB)
toluene.itp.dat (6.6 KB)
pot_E.xvg (12.6 KB)
pot_E_gromacs-5.0.2.xvg (32.3 KB)