Hi gromacs users, I am doing MD simulation of a protein (from pdb ). After equilibration phases, I used following commands:
gmx_mpi grompp -f md.mdp -c npt.gro -t npt.cpt p topol.top -o md.tpr -n index.ndx gmx_mpi mdrun -v -nb gpu -deffnm md >& md.job & But, mdrun was interrupted in step 8237500. I repeated last command. This happened again but in step 6837500. The last lines of md.log file is as follows: Step Time Lambda 6837500 13675.00000 0.00000 Energies (kJ/mol) Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 5.30550e+03 6.71343e+03 2.61548e+02 2.78159e+03 3.61962e+04 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 4.03766e+04 -3.33403e+03 -4.03105e+05 2.26409e+03 -3.12540e+05 Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar) 5.98029e+04 -2.52737e+05 2.95155e+02 -2.28999e+02 5.62166e+00 Constr. rmsd 2.50195e-05 What is the reason of this interruption. How to resolve that? Best, Andrew -- 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.