[gmx-users] Re: Extending a simulation
Mark.Abraham at anu.edu.au
Wed Apr 18 04:44:21 CEST 2012
On 18/04/2012 9:21 AM, Shyno Mathew wrote:
> Hello Justin,
> Thanks for your reply.
> Now I have another question about appending the data to previous files.
> I am running the simulation on a cluster and this is how the main line
> on my job script looks like:
> mpiexec -n 10 mdrun_dp_mpich2 -s equil_02.tpr -cpi equil_01.cpt
> -append yes
> Initially i didn't specify the append option as appending is the
> default behavior as of version 4.5
> I am using version 4.5.5, (gromacs/4.5.5-dp-mpich2/bin/mdrun_dp)
> Even after specifying the append option, I can see the following new
> files are being created,
> traj.trr, traj.xtc, ener.edr, md.log.
Look at the .log file, wherein it tells you what it thought about your
request for appending.
More information about the gromacs.org_gmx-users