mdrun_mpi command not found

Introduction

When you run more command in linux terminal / console, you get the following error message

mdrun_mpi: command not found

or when using sudo you get the following error message

sudo: mdrun_mpi: command not found

Solutions to mdrun_mpi: command not found

How To Fix mdrun_mpi: command not found in Ubuntu / Debian / Kali Linux / Raspbian

In Ubuntu mdrun_mpi is provided by gromacs-mpi package.

gromacs-mpi is:

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers.

This package contains only the core simulation engine with parallel support using the default MPI interface on the chosen architecture. It is suitable for nodes of a processing cluster, or for multiprocessor machines.

To fix this problem, we can install more using the command below.

sudo apt-get -y install gromacs-mpi

This command might take some time to finish depending on your machine internet connection.

You can also use apt command to install gromacs-mpi.

sudo apt -y install gromacs-mpi

Or if you have aptitude installed you can use the following command.

sudo aptitude install gromacs-mpi

Summary

In this tutorial we learn how to fix mdrun_mpi command not found error in Ubuntu / Debian / Kali Linux or Raspbian distribution.