[gmx-users] Installating GROMACS with MPI

[Mark Abraham]

----- Original Message -----
From: pojeda at icp.uni-stuttgart.de
Date: Wednesday, August 25, 2010 19:16
Subject: [gmx-users] Installating GROMACS with MPI
To: gmx-users at gromacs.org

> Hi,
> 
> I am installing GROMACS with the mpi option. There is some 
> problem with the
> flags of pgcc. The version of pgcc is
> 
> pgcc 7.0-5 64-bit target on x86-64 Linux.
> 
> and that of gromacs gromacs-4.5-beta2.
> 
> I can remove the flags by hand but I dont know if this procedure will
> modify the performance of GROMACS.

Looks like your MPI library is configured to use either a different compiler, or the same compiler differently. If you use the same one, things should be fine. 

Also, troubleshoot your installation procedure with GROMACS 4.0.7, rather than a beta.

Alternatively, use gcc for both, since GROMACS performance is fairly compiler-independent.

Mark

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