[gmx-users] gromacs installation with mpi

Justin A. Lemkul jalemkul at vt.edu
Sat Feb 25 23:58:59 CET 2012

Sanku M wrote:
> Hi,
>  I am using a cluster where user/local/bin has some old mpi executable. 
> But, I have installed openmpi-1.3 in my own home directory so that I can 
> use that for installing gromacs4.5.4 parallel version. I have also 
> updated the path with the openmpi bin directory and library directory in 
> the bash profile.
> But, each time, I try to configure gromacs4.5.4 using enable-mpi mode, 
> it always looks into the mpi installed in /usr/local/bin directory anad 
> crashes saying that the mpicc is not compatible.
> I wonder whether there is any particular flag I can use so that I can 
> force gromacs to look for openmpi bin and lib folder installed in my 
> home directory.

Are you using cmake or autoconf?  Providing your actual commands here would be 
useful.  The approach is different based on your method of configuration, but 
with cmake you can set -DMPI_COMPILER=/path/to/mpicc or with similarly with 
autoconf, use the MPICC environment variable to point to the mpicc of choice.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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