| When I enable MPI support for parallel runs, GROMACS looks for a special MPI wrapper script like.. |
| Friday, 09 September 2005 | ||||
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When I enable MPI support for parallel runs, GROMACS looks for a special MPI wrapper script like 'mpicc', but we don't use that; is it possible to add the MPI library manually with -lmpi ?
Sure - no problem, but it might not be entirely obvious if you are new to autoconf scripts. Here's how to do it:
To use the MPI library we need the header files (mpi.h) with definitions, and the MPI libraries with the actual code (e.g. libmpi.a). If your system uses some special hardware it might also be necessary to link with more libraries - ask your system administrator if you have any problems. Start by location these headers and libraries on your system, and then add them to your environment variables before running the configure script:
(This is valid for tcsh, for bash you should use export instead.) Note that these commands overwrite any previous assignments, so you must add all parts you want (you can use $VARIABLE to add the previous value of an environment variable). Now you should be able to run ./configure --enable-mpi ! |
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