-----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: domm...@icp.uni-stuttgart.de 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 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