Hi ,
I had installed gromacs4.0.7 in double preicision in 64 bit Mac 10.6.1
computer with 8
dual core processors.
1) I installed the fftw-3.0.1 in the following way
( in the directory)
./configure --enable float
sudo make sudo make install
make distclean
./configure --enable-threads
make
make install
2) I installed gromacs as
./configure --disable-float
sudo make
sudo make install
3) I installed lam-7.1.4 as
./configure --prefix=/usr/local/lam --without-fc
sudo make
sudo make install
After that I went back to the gromacs directory
and did
make clean
./configure --enable-mpi --program-suffix=_mpi
make mdrun
sudo make install -mdrun
In this way I couldn't get mdrun_mpi_d. However I read from the revision notes
that grompp
and mdrun can run in parallel by themselves.( "-np" option is not there in
grompp_d)
However when I give the commands
grompp_d -f em.mdp -c solvated.gro -o em.tpr -zero
lamboot
nohup mpirun -np 8 mdrun_d -v -s em.tpr -deffnm em &
the md.log file says nnodes=1. the simulation is not running in parallel.
Where have I gone wrong?
Any suggestion will be of great help.
Thanks in advance.
Sarbani
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