On 5/31/12 12:00 PM, vidhya sankar wrote:
Dear justin ,
Very very thanks for your previous patience reply
When i run the mpi calculation using more than one node (each node have 16
processor) which option do i need to use in the following command may i use
-npme option?
mpirun -np 19 mdrun_mpi_d -s toplo.tpr
The above command will not work on 16 processors, since it specifies 19.
Assuming that is a typo, there's nothing necessarily wrong with that command at
all. The -npme option is only necessary when you need to override whatever
mdrun detects as being optimal (which is usually fine and does not require
intervention).
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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 gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
