EM RUN Steepest Descents converged to machine precision in 2820 steps, but did not reach the requested Fmax < 10. Potential Energy = -2.9268122e+05 Maximum force = 1.9479546e+02 on atom 123 Norm of force = 6.3931437e+00
grompp -f em.mdp -c cerblayer.gro -p cer.itp -o min.tpr mdrun -c -v -deffnm min g_energy -f min.edr -o npt_potenital.xvg 10 0 Statistics over 2818 steps [ 0.0000 through 2817.0000 ps ], 1 data sets All statistics are over 2225 points (frames) Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Potential -287434 2800 6986.15 -18110.5 (kJ/mol) NPT RUN grompp -f NPT.mdp -c min.gro -p cer.itp -o NPT.tpr mdrun -nt 8 -c -v -deffnm NPT g_energy -f NPT.edr -o npt_potenital.xvg 10 0 Statistics over 10000001 steps [ 0.0000 through 20000.0000 ps ], 1 data sets All statistics are over 100001 points Energy 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 Run I 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.tpr mdrun --c -v -deffnm NPTdesktop g_energy -f NPTdesktop.edr -o NPTdesktop_potential.xvg Statistics over 100001 steps [ 0.0000 through 200.0000 ps ], 1 data sets All statistics are over 1001 points Energy 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. -- View this message in context: http://gromacs.5086.x6.nabble.com/difference-in-potenital-energy-on-desktop-and-server-run-tp5014813p5014834.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
