Hi, I want to extend the umbrella sampling runs and have used the below commands:
1) grompp -f md_umbrella.mdp -c npt0.gro -t npt0.cpt -p topol.top -n index.ndx -o umbrella0.tpr 2) mdrun -s umbrella0.tpr -pf pullf-umbrella0.xvg -px pullx-umbrella0.xvg -cpo 0.cpt -c 0.gro -x 0.xtc -g 0.log -e 0.edr #extending the runs: 3) tpbconv -s umbrella0.tpr -extend 15000 -o umbrella_20ns_0.tpr 4) mdrun -s umbrella_20ns_0.tpr -cpi 0.cpt -pf pullf-umbrella0.xvg -px pullx-umbrella0.xvg -cpo 0_20.cpt -c 0.gro -x 0.xtc -g 0.log -e 0.edr When i run the above mdrun command (4) I get the below error message. As I use .xtc file for analysis, I have not written separate .trr output files for each window. By default it writes single traj.trr file for all my windows. I removed the traj.trr file and carried out the mdrun step and i stil get the error message with traj.trr. Please can i Know how do I get about extending this run. Error message: Output file appending has been requested, but some output files listed in the checkpoint file 0.cpt are not present or are named differently by the current program: output files present: 0.log pullx-umbrella0.xvg pullf-umbrella0.xvg 0.xtc 0.edr output files not present or named differently: traj.trr ------------------------------------------------------- Program mdrun, VERSION 4.5.3 Source code file: checkpoint.c, line: 2139 Fatal error: File appending requested, but only 5 of the 6 output files are present. 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
