On Mon, 2008-05-12 at 13:43 +0700, Dmitri Dubov wrote: > Dear GMX users, > > > Sorry for my stupid question, but unfortunately I'am very poor > programmer... > > Earlier I have installed gromacs 3.3.3 under SUSE Linux 10.3 both in > single and in double precision mode. Both versions work well. Now I > try to add MPI version of mdrun (useful for my Dual Core Intel > machine!). lam-mpi and libaio have been installed. But building > mdrun_mpi I fail to pass "configure" step. The error is "Cannot > compile and link MPI code with cc". > > In config.log I see the reason: cc does not find mpi.h. I look for > this header through the whole filesystem - any *mpi.h is really > missing!
You must install the LAM development package. Howerer LAM is obsolete, it's better to use OpenMPI. Install the packages openmpi and openmpi-devel, and then use mpicc to compile Gromacs (mpif77 for Fortran 77 and mpif90 for Fortran 90). To run use grompp -np (number of processes) (normal args) to initialize and mpirun -np (number) mdrun -np (number) (args) Hope this solves your problem. -- ------------------------------------------------------ Jussi Lehtola, FM, Tohtorikoulutettava Fysiikan laitos, Helsingin Yliopisto [EMAIL PROTECTED], p. 191 50673 ------------------------------------------------------ Mr. Jussi Lehtola, M. Sc., Doctoral Student Department of Physics, University of Helsinki, Finland [EMAIL PROTECTED] ------------------------------------------------------ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
