[gmx-users] Gromacs installation problem @ RHEL5.5 server

Sander Pronk pronk at cbr.su.se
Thu Oct 14 13:08:54 CEST 2010

On 14 Oct 2010, at 05:49 , Sikandar Mashayak wrote:

> Recently I installed gromacs4.5.1 without mpi support on my workstation with 8 cores using cmake and make -j 8, make install commands ( as suggested on installation instructions). 
> Now when I do mdrun it automatically utilizes all the cores and runs much faster than earlier version (4.0.7) , which was not using all cores.
> I am also surprised , how can mdrun runs on 8 cores without explicitly specifying no. of cores? Its good that mdrun is using all cores, but there may be situations when I dont want mdrun to use all cores. Can I anyone suggest how to control that?

use the  '-nt' option of mdrun to specify the number of threads. 

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