Hi, You don't need MPI within one machine. Gromacs 4.5 has a built in thread-mpi library that gets built automatically.
Berk > Date: Tue, 28 Sep 2010 10:22:30 +0200 > From: [email protected] > To: [email protected] > Subject: Re: [gmx-users] MPI and dual-core laptop > > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > On 09/27/2010 08:42 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 > > > > > > Hi, > > it seems the mpicc compiler does not find the necessary libraries to > link or doesn't even find the compiler. Check if mpicc is in your path. > > To include the missing libraries in the GROMACS configuration use the > LDFLAGS and CPPFLAGS variables to set the corresponding pathes. > > CPPFLAGS=-I/usr/local/include LDFLAGS=-L/usr/local/lib ./configure ... > > If you have to add further include and library directories you have to > add a further -I/... and/or -L/... and put the whole expression after > the = into quotes, e.g CPPFLAGS="-I/usr/local/lib > - -I/home/user/local/fftw3/include" and so on. > > However if you use Gromacs 4.5 I would use and get common with the CMake > system, which really works fine and also a GUI is available that allows > you to easy set your variables options. > > /Flo > > > - -- > Florian Dommert > Dipl.-Phys. > > Institute for Computational Physics > > University Stuttgart > > Pfaffenwaldring 27 > 70569 Stuttgart > > Phone: +49(0)711/685-6-3613 > Fax: +49-(0)711/685-6-3658 > > EMail: [email protected] > Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.10 (GNU/Linux) > Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ > > iEYEARECAAYFAkyhpcYACgkQLpNNBb9GiPm1AgCfWcXsF7zs+fGV2gGFiGgG1H4o > tC0AoJRxehKCtgYNSq8qa5fqbEagde8a > =YCG5 > -----END PGP SIGNATURE----- > -- > 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
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