[gmx-users] Running all the processors in HPC

[Smith, Micholas D.]

Was gromacs built with mpi? or OpenMP?

If mpi you need to run mdrun through the mpirun executable (search the internet for how to run mpi-jobs)

-Micholas

===================
Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Santhosh Kumar Nagarajan <santhoshrajan90 at gmail.com>
Sent: Monday, June 27, 2016 12:15 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] Running all the processors in HPC

Hi,
I am trying to run a 'Protein-Ligand' complex in our university's HPC.
There are 32 processors in the cluster. But, while running mdrun it runs in
only one CPU. How to cluster all the processors in the HPC? I have searched
internet with no luck.

The version is 4.6. I also tried running logged in as root.

Best regards,

Santhosh.
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