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

[Sander Pronk]

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.