OK, update, it works without mpi part. I must have messed something up
there. Will go and try sorting it out.
On Sep 27, 3:57 pm, Valentina valentina_erast...@yahoo.co.uk wrote:
I have installed votca on a cluster. Then I have transfered my working
files from computer i previously used (single
Ooopsie, thank you very much!
On Sep 27, 4:06 pm, Victor Ruehle rue...@votca.org wrote:
Hey,
mpi
tasks8/tasks
cmdmpirun -np 8 /cmd
mpi
you forgot the / for the mpi closing tag. Last line should be /mpi
Best,
Victor
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You received this message because you are
Just some hints (I am currently working on the documentation!)
-at some point we renamed the mpi block to simulation and the
mpirun from mpi.cmd should now be added to
cg.inverse.gromacs.mdrun.command.
-under linux you don't need to specify the number of tasks, as it is
determined automatically
Ok seems to work with just adding inverse.gromacs.mdrun.command added
and I removing inverse.mpi part (from above) completely.
:) V
On Sep 27, 4:26 pm, Valentina valentina_erast...@yahoo.co.uk wrote:
I am still stuck with mpi (i guess) I am getting this, what does it
mean? I guess i managed to
sorry, mentioned the wron name. our program for rdf calculation is
called csg_stat
2011/9/27 Victor Ruehle rue...@votca.org:
See http://www.votca.org/Documentation/coarse-graining/reference-cgoptions
for renaming.
One further comment here:
Since the rdf calculation takes a significant amount
Is there a confout.gro in step_001?
Do you specify the right trajectory type in cg.inverse.gromacs.traj_type.
The default is xtc, but if you set nstxtcout in grompp.mdp to 0, the
xtc file is not created.
Cheers,
Christoph
2011/8/18 Valentina valentina_erast...@yahoo.co.uk:
Thank you very much
Thank you for reply.
The calculation runs, I have grompp.gro and a traj.trr, but I indeed
don't have entry for the nstxtcout in my grompp and hence no traj.xtc.
Will go fix it ASAP.
V
On Aug 18, 8:23 pm, Christoph Junghans jungh...@votca.org wrote:
Is there a confout.gro in step_001?
Do you
