edmund lee wrote:
Dear all,
I am new in Gromacs 4.0.7 before this I was using the GROMACS 3.3.3.....
I have some doubt in the grompp commands when i want to run in parallel
In Gromacs 3, I just use:
grompp_mpi -v -f _ _ _ -np 4
then,
mdrun_mpi -v -f -deffnm -np 4
but in Gromacs 4, I cant use 4 nodes in grompp in order to prepare tpr file for
4 nodes to be used in mdrun_mpi....
there is no option -np in grompp and grompp_mpi
Is it there is change in the command?
or is due to other problems?
THANKS.....
You posted this message already, and received two replies, one of which pointed
you to a web link with a very clear solution:
http://lists.gromacs.org/pipermail/gmx-users/2010-February/048593.html
And you can always check the options of every command with "-h", i.e.:
grompp -h
should give you some very obvious information.
-Justin
------------------------------------------------------------------------
Hotmail: Free, trusted and rich email service. Get it now.
<https://signup.live.com/signup.aspx?id=60969>
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
