[gmx-users] Output of mpi gromacs
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Mon Jul 19 11:41:39 CEST 2004
On Mon, 19 Jul 2004, Xavier Periole wrote:
> Tandia, Adama wrote:
> > Dear ALL:
> > I have installed a MPI version of Gromacs 3.2.
> > When I run :
> > * grompp_d -f file.mdp -c file.gro -p file.top -o file.tpr -v*
> > The output is file.tpr (for 1 node). Then I run:
> > * dmpirun -np 4 mdrun_d -s file.tpr -o file.trr -x file.xtc -e
> > file.edr -multi -v*
> > And I will have 4 .trr, 4.xtc and 4.edr files.
> > This does not look normal to me.
> > Is there something that I did not do right? I want to have one for
> > each output from mdrun_d.
> > How can I do that? I run MD of huge systems and the output files are
> > very big and are killing me.
you should prepare 4 tpr files: x0.tpr,...x3.tpr
and then run
mdrun_d -s x.tpr -o file.trr -x file.xtc -e file.edr -multi
you will get 4 files like file0.trr,...file3.trr
Note that the index of the x.tpr in mdrun is asigned atomatically by the
More information about the gromacs.org_gmx-users