[gmx-users] Parallel run on a Quad Core

[Mark Abraham]

Justin A. Lemkul wrote:
> 
> 
> Chitrita Dutta Roy wrote:
>> tar -zxvf openmpi-1.2.8.tar.bz2
>> cd openmpi-1.2.8
>> ./configure
>> make
>> make install
>>
>> i had my fftw library installed.
>>
>> untarred gromacs went to its directory..
>> ./configure --enable-mpi --program_suffix="_mpi"
>> make
>> make install
>>
>> grompp -f pr2.mdp -c em.gro -r em.gro -p scr8.top -n em.ndx -o pr.tpr
>> mpirun -np 4 /usr/local/gromacs/bin/mdrun -v -s pr.tpr -deffnm pr
>>
> 
> Well, that can't be right; all of your programs should have the _mpi 
> suffix, if you followed the steps above.

I agree it can't be right, but for a different reason: "./configure 
--program_suffix" should provoke an error.

Mark