On 9/7/17 4:09 PM, vijayakumar gosu wrote:
I have used below mdrun command taskset -c 0-79 gmx mdrun -deffnm md_0_1 -v i am not sure whether i have to apply mpi threads.
To communicate between nodes, yes. Be sure you read http://www.gromacs.org/Documentation/Acceleration_and_parallelization to understand the parallelization schemes in GROMACS and make best use of your resources.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
