Hi, I am using Gromacs 4.5.3 and want to extend my umbrella sampling runs.
But i get an errror while running the "mdrun" step of extension command, saying "Start of file magic number mismatch, checkpoint file has 1993, should be 171817. The checkpoint file is corrupted or not a checkpoint file" Below are the commands I have used to run the umbrella sampling run grompp -f md_umbrella.mdp -c npt0.gro -t npt0.cpt -p topol.top -n index.ndx -o umbrella0.tpr mdrun -pf pullf-umbrella0.xvg -px pullx-umbrella0.xvg -s umbrella0.tpr -o 0.cpt -c 0.gro -x 0.xtc I used the below commands for extension: tpbconv -s umbrella0.tpr -extend 20000 -o umbrella_new.tpr mdrun -s umbrella_new.tpr -cpi 0.cpt -pf pullf-umbrella_new.xvg -px pullx-umbrella_new.xvg -o new.cpt -c new.gro -x new.xtc (at this step i get the error) I have not touched the cpt files. Its the same as it was outputed. Please can I know what might have gone wrong. Kind Regards, chetan ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDirig Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender), Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ -- 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
