[gmx-users] Problem regarding Gromacs - GPU
szilard.pall at cbr.su.se
Tue Nov 23 14:14:01 CET 2010
If you take a look at the mdp file, it becomes obvious that the
simulation length is infinite:
nsteps = -1
This is useful for a benchmarking setup where you want to run e.g.
~10min case in which you'r use the "-maxh 0.167" mdrun option.
On Tue, Nov 23, 2010 at 9:48 AM, kapil mathur <strikekapil at gmail.com> wrote:
> Dear All,
> I have some queries regarding the benchmarking result of mdrun-gpu :
> 1. I have run mdrun-gpu with dhfr-impl-1nm.bench on tesla-c1060 , can you
> provide me the details regarding the execution time it takes as in my case
> it is running from a very long time (4-5 hours) .
> 2. Similar things are happening for Gromacs-MPI also.
> I am running it as follows :
> mdrun-gpu -device
> "OpenMM:platform=Cuda,memtest=15,deviceid=0,force-device=no" -s topol.tpr
> mpirun -np 4 mdrun -s topol.tpr (dhfr-impl-1nm.bench)
> Thanking you in advance
> Kapil Mathur
> HPC Solutions Group
> C-DAC, Pune
> Phone: +91-20-25704309
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