Hi, I am trying to do a simulation of 10ns of protein in water. Due to the limitations in my computer speed, I have decided to break it up in 5 days with 2ns run per day.
For the first 2ns run I have used the commands: mdrun -v -deffnm protein_previous I went through the gromacs documentation and tried the following method to do an extended run of 2ns after the first day: tpbconv -s protein_previous.tpr -extend 2000 -o protein_next.tpr mdrun -s protein_next.tpr -cpi protein_previous.cpt -cpo protein_next.cpt It worked for the first extended simulation giving me the output files: confout.gro ; ener.edr ; traj.xtc ; traj.trr ; md.log When I try the same steps for 2ns for the third time with the commands: tpbconv -s protein_next.tpr -extend 2000 -o protein_another.tpr mdrun -s protein_another.tpr -cpi protein_next.cpt -cpo protein_another.cpt It start from the beginning. >From the mailing lists, I could guess it may be that mdrun cannot find the checkpoint file previous_next.cpt. But the filename is correct. So why is it starting from the begining? Would appreciate if someone can help me out. Thanks. Dipankar Roy ----- Research Assistant Sikkim Manipal University DE -- View this message in context: http://gromacs.5086.n6.nabble.com/Extending-run-using-tpbconv-and-mdrun-tp4897317p4897317.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
