[gmx-users] Gromacs in cluster with CentOS 6

[João Gabriel C. Poiani]

Hi Gromacs team,

We are installing Gromacs in our environment, with five servers Linux
Centos 6. We need use the Gromacs in cluster, because we need
make jobs more fast. But we notice that the use of the processor machine is
in just one of the servers, in the same server that we started the process.
In the Web instructions, i have used the follow line to compile the
Gromacs, in each server.

cmake .. -DGMX_BUILD_MDRUN_ONLY=on -DGMX_MPI=ON -DGMX_THREAD_MPI=OFF
-DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON

make

make install

We have installed the mpich and open-mpi packs in the operation system to
accomplish the compilations tasks.

All the server are acessible via SSH with keys, and hostnames are in hosts
file in each server.

What shall we do to make work the Gromacs operations in cluster mode?
João Gabriel Curtolo Poiani
Laboratório Computacional de Química Farmacêutica
Departamento de Ciências Farmacêuticas - FCFRP - USP