Hi, if you only want to use the two processors of you laptop you can simple leave away the --enable-mpi flag. Then it will work in parallel using threads. Use mdrun -nt 2 -s ... to specify two threads.
If you anyhow want to compile with MPI, take a look at the config.log file (search for 'Cannot compile and link MPI code') to check the actual cause of your problem, probably some library was not found. Carsten On Sep 27, 2010, at 8:42 PM, simon sham wrote: > Hi, > I wanted to test the GROMACS MPI version in my dual-processors laptop. I have > installed openmpi 1.4.2 version. However, when I tried to configure GROMACS > 4.5.1 with --enable-mpi option, I got the following configuration problem: > > "checking whether the MPI cc command works... configure: error: Cannot > compile and link MPI code with mpicc" > > > mpicc is in my /usr/local/bin directory. > > Questions: > 1. Can I run GROMACS 4.5.1 in a dual-processor laptop? > 2. If yes, how should I configure the software? > > Thanks in advance for your insight. > > Best, > > Simon Sham > > -- > 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 -- Dr. Carsten Kutzner Max Planck Institute for Biophysical Chemistry Theoretical and Computational Biophysics Am Fassberg 11, 37077 Goettingen, Germany Tel. +49-551-2012313, Fax: +49-551-2012302 http://www.mpibpc.mpg.de/home/grubmueller/ihp/ckutzne
-- 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
