I believed the case that single machine with multiple processors (like Dell server with 2 due core CPUs) should be very popular for end user. Because not everyone can offer a 32 nodes cluster or has access to supercomputer center.
Could we have detail tutorial for "run gromacs on single machine with multiple processors" Thanks. Best, Ocean On 12/21/06, David van der Spoel <[EMAIL PROTECTED]> wrote:
Yang Ye wrote: > normally we use following commands when compiling gromacs > ./configure ... --program_suffix=_mpi --enable-mpi ... > > So we will have mdrun_mpi in the end. > > The usage of mdrun_mpi is the same as mdrun but -np, -replex and other > switches are activated. > > That statement on the user manual is to clarify that you don't need > MPI-enabled mdrun to run on a multiprocessor machine. But if you want to > tap the capability of the multiprocessor machine, you need to use MPI > and use mdrun_mpi > As Erik stated, different MPI implementations have different standards for starting jobs. The comment in the manual is probably a remnant from an old SGI MPI implementation. I will remove the comment. Otherwise, a little trial and error and man XXX usually does the job... -- David. ________________________________________________________________________ David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
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