[gmx-users] MPI

[Itamar Kass]

MPI     In order to run in parallel you first need to run the mpi by lammpi -v bhost.def which instruct the mpi which machine to use and how many CPU each machine has. You can read more about it at the lam-mpi page.  Second use the -np # flag when compile the md.mdp file.  Last you need to run the program through the mpirun by mpirun -np # mdrun ... -np #.  Fourth take yourself a cup of coffee, end wait.
           Itamar.
  ----- Original Message ----- 
  From: Nagy, Peter I. 
  To: gmx-users at gromacs.org 
  Sent: Wednesday, December 10, 2003 7:36 PM
  Subject: [gmx-users] MPI


  Dear GROMACS Users,

     Recently we downloaded GROMACS 3.1.4, and since we want to run it with
  a dual processor under Linux on a RedHat machine, fttw-lammpi and gromacs-mpi
  modules (is it the proper term?) were also downloaded.
     The question is: was it enough to download the 3+2 modules, as indicated in
  the download instructions to activate the dual processor, or further configu-
  rations are needed. Furthermore, will I see any indications when running GROMACS that it is using both processors?

      Thanks, Peter Nagy, pnagy at utnet.utoledo.edu 


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