[gmx-users] gromacs installation

Wes Barnett w.barnett at columbia.edu
Thu Sep 7 21:52:10 CEST 2017

On Thu, Sep 7, 2017 at 3:25 PM, vijayakumar gosu <vijayakumargosu at gmail.com>

> Hi,
> I have installed gromacs 5.1 in server which has 4 nodes each with 40 cpus.
> I am allotted to use only 2 nodes with 80 cpus. after installation when i
> did sample md run only 20 cpus are being utilized. How can I fully utilize
> the all 80 CPUs for mdrun.
> I have used below cmake command for the installation
> -DREGRESSIONTEST_PATH=/BiO/BioTools/regressiontests-5.1.1 -DGMX_GPU=ON
> -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda
> -DCMAKE_INSTALL_PREFIX=/Bio/BioTools/gromacs
> I have not seen any errors during installation.

You should go ahead and just install 2016.3 instead of 5.1.

What is your exact command when you run mdrun?

James "Wes" Barnett
Postdoctoral Research Scientist
Department of Chemical Engineering
Kumar Research Group <http://www.columbia.edu/cu/kumargroup/>
Columbia University
w.barnett at columbia.edu

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