[gmx-users] install Gromacs with MPI?

Erik Lindahl lindahl at csb.stanford.edu
Wed Feb 11 09:28:01 CET 2004


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:

#include <mpi.h>
int main ()
int argc; char **argv; MPI_Init(&argc,&argv);
   return 0;



More information about the gromacs.org_gmx-users mailing list