Hi,
On Wed, Oct 25, 2017 at 4:24 AM Matthew W Hanley wrote:
> > There's several dozen lines of performance analysis at the end of the log
>
> > file, which you need to inspect and compare if you want to start to
> > understand what is going on :-)
>
> Thank you for the feedback. Fair warning, I
> There's several dozen lines of performance analysis at the end of the log
> file, which you need to inspect and compare if you want to start to
> understand what is going on :-)
Thank you for the feedback. Fair warning, I'm more of a system administrator
than a regular gromacs user. What is
Hi,
On Sun, Oct 8, 2017 at 2:40 AM Matthew W Hanley wrote:
> I am running gromacs 2016.3 on CentOS 7.3 with the following command using
> a PBS scheduler:
>
>
> #PBS -N TEST
>
> #PBS -l nodes=1:ppn=32
>
> export OMP_NUM_THREADS=1
>
> mpirun -N 32 mdrun_mpi -deffnm TEST -dlb yes -pin on -nsteps
I am running gromacs 2016.3 on CentOS 7.3 with the following command using a
PBS scheduler:
#PBS -N TEST
#PBS -l nodes=1:ppn=32
export OMP_NUM_THREADS=1
mpirun -N 32 mdrun_mpi -deffnm TEST -dlb yes -pin on -nsteps 5 -cpi TEST
However, I am seeing no performance increase when using more
