EM RUNSteepest Descents converged to machine precision in 2820 steps,but did not reach the requested Fmax < 10.Potential Energy = -2.9268122e+05Maximum force = 1.9479546e+02 on atom 123Norm of force = 6.3931437e+00grompp -f em.mdp -c cerblayer.gro -p cer.itp -o min.tprmdrun -c -v -deffnm min g_energy -f min.edr -o npt_potenital.xvg10 0Statistics over 2818 steps [ 0.0000 through 2817.0000 ps ], 1 data setsAll statistics are over 2225 points (frames)Energy Average Err.Est. RMSD Tot-Drift-------------------------------------------------------------------------------Potential -287434 2800 6986.15 -18110.5 (kJ/mol)NPT RUNgrompp -f NPT.mdp -c min.gro -p cer.itp -o NPT.tprmdrun -nt 8 -c -v -deffnm NPT g_energy -f NPT.edr -o npt_potenital.xvg10 0Statistics over 10000001 steps [ 0.0000 through 20000.0000 ps ], 1 data setsAll statistics are over 100001 pointsEnergy Average Err.Est. RMSD Tot-Drift-------------------------------------------------------------------------------Potential 168770 1300 31030.1 -6644.57 (kJ/mol)I am surprised to see that at such huge potential energy my simulation box is still stable. Desktop RunI took generated NPT.gro file in previous run and performed a small 200 ps npt simulation on my desktop machine using following commmand.grompp -f NPT.mdp -c NPT.gro -p cer.itp -o NPTdesktop.tprmdrun --c -v -deffnm NPTdesktopg_energy -f NPTdesktop.edr -o NPTdesktop_potential.xvgStatistics over 100001 steps [ 0.0000 through 200.0000 ps ], 1 data setsAll statistics are over 1001 pointsEnergy Average Err.Est. RMSD Tot-Drift-------------------------------------------------------------------------------Potential -234831 47 582.555 117.566 (kJ/mol)This time potential energy became negative after few ps and converse to value around order of ~ -2x 10^5.
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