You will need a file formatted like the following: node0 slots=4 max_slots=4 node1 slots=4 max_slots=4 ... node9 slots=4 max_slots=4
You will then need to use the -hostfile option to supply the filename to either mpiexec or mpirun (not mdrun). -- Josh On Wed, 2011-05-25 at 11:50 -0700, Sanku M wrote: > Hi, > > > I am planning to run replica exchange simulation using gromacs > 4.0.7 . I have read the manual about REMD. Only thing I wanted to know > is that how I can specify the name of host-machines where I am > planning to run the simulations. > > > I have 10 different quad-core computers each intra-connected with the > other each running OPENMPI. I want to run 20 replica each using 2 > cores in parallel. > > > So, I was wondering whether I have to create any file containing the > names of those machines . If so, can someone give an example of format > of the file which contain those names ? Finally, what keyword I should > use in mdrun to specify that file for running replica exchange. > > > Also, I am not using any PBS for submitting jobs. > > > Sanku > > > > > > > > > -- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Joshua L. Phillips Ph.D. Candidate - School of Engineering University of California, Merced [email protected] -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
