[gmx-users] Gromacs installation problem @ RHEL5.5 server
symashayak at gmail.com
Thu Oct 14 16:39:54 CEST 2010
hey thanks Sander for bringing my attention to -nt option.. ;)
On Thu, Oct 14, 2010 at 6:08 AM, Sander Pronk <pronk at cbr.su.se> wrote:
> 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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