[gmx-users] problem with append option while extending simulation

Asmaa El khodary asma.moh_990 at aucegypt.edu
Sat Aug 22 15:19:07 CEST 2015

Dear All

I'm running a simulation for 300 ns and I divided it into 6 production
runs, each one for 50 ns using extending simulation commands:

tpbconv_mpi -s run_50.tpr -extend 50000 -o run1_50.tpr

mpirun -np 48 mdrun_mpi -v -deffnm run1_50 -cpi run_50.cpt -append

By using the -append option I expected to find the new output files
appended to the old ones as mentioned in the documentation (I didn't modify
anything in the old output files), but this doesn't happen, the data in the
old output files are for 50 ns only!

P.S. The gromacs module I use is : 4.6.5-goolf-1.4.10-hybrid

Have I done anything wrong?

Thanks in Advance

More information about the gromacs.org_gmx-users mailing list