[gmx-users] install Gromacs with MPI?

[David van der Spoel]

On Wed, 2004-02-11 at 01:13, Erik Lindahl wrote:
> Hi,
> 
> On Feb 11, 2004, at 12:43 AM, Wu Xun wrote:
> 
> > And in config.log it gives:
> > /u/ncsa/weihua/Gromacs/gromacs-3.1.4/configure:3350:
> > undefined reference to `MPI_Init'
> > configure:3360: $? = 1
> > configure: failed program was:
> > #line 3345 "configure"
> > #include "confdefs.h"
> > #include <mpi.h>
> > int
> > main ()
> > {
> > int argc; char **argv; MPI_Init(&argc,&argv);
> >   ;
> >   return 0;
> > }
> > configure:3373: error: Cannot compile and link MPI
> > code with icc -I/usr/local/vmi/mpich/include
> > -L/usr/local/vmi/mpich/lib/icc -lmpich -lv
> > mi -ldl -lpthread
> >
> > *******************************
> >
> > So it looks that it did not find the mpi compiler at
> > all. Could someone tell me the commands that I should
> > run step by step? Or is this a system-specific problem
> > for VMI?
> 
> The message reports that it tried to compile a very simple MPI program 
> with exactly the command line you gave it, it seems to have found the 
> header mpi.h (no complaint about it) but it could not find the function 
> MPI_Init(), which should be present in any MPI library.
> 
> This is something related to your system, so I can't help you with the 
> details, but find out which commands you need to use to compile the 
> test program:

you need to put the library stuff in 
LDFLAGS 
rather than in MPICC

> 
> ----------------------------------
> #include <mpi.h>
> int main ()
> {
> int argc; char **argv; MPI_Init(&argc,&argv);
>    ;
>    return 0;
> }
> -----------------------------------
> 
> 
> Cheers,
> 
> Erik
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. 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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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