Hi, when I use GROMACS4.5.5 to do peptid simulation. At NVT step, system is not equilibration, so I extend NVT simulation as follows:
tpbconv -s nvt.tpr -extend 2000 -o next1.tpr mpirun -np 4 mdrun_mpi -reprod -s next1.tpr -cpi nvt.cpt after finish this extending, I got files: traj.trr state_prev.cpt state.cpt md.log ener.edr confout.gro Though extending, this system is also not equilibration, so I continue extend: tpbconv -s next1.tpr -extend 1000 -o next2.tpr mpirun -np 4 mdrun_mpi -reprod -s next2.tpr -cpi state.cpt but it doesn't work, and get: Program mdrun_mpi, VERSION 4.5.5 Source code file: checkpoint.c, line: 1757 Fatal error: Failed to lock: md.log. Function not implemented. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors How could fix it? Thank you very much! maggin -- View this message in context: http://gromacs.5086.x6.nabble.com/Fatal-error-Failed-to-lock-md-log-Function-not-implemented-tp5007777.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
