Hi
I have a system with 2 8 core gold processor and 2 1080Ti card. During
mdrun, the job utilize only one GPU card.
Command: gmx_mpi mdrun -v -deffnm md
Trying various command line I could use both the card but end up with very
poor performance.
command: mpirun -np 2 gmx_mpi mdrun -v -deffnm m
Hi,
What did you learn from the log file when it chose to use only one GPU? If
your system is tiny then two won't help...
Mark
On Mon., 25 Mar. 2019, 11:28 RAHUL SURESH, wrote:
> Hi
>
> I have a system with 2 8 core gold processor and 2 1080Ti card. During
> mdrun, the job utilize only one GP
Hi Dr Mark
System is pretty tiny only with 15000 atoms. 1 GpU is automatically
selected.
I get a note stating potentially sub-optimal launch configuration, gmx
started with less pp Mpi process for node than GPUs available.
So the use of GPU is automated depending on the size of the system?
Also
On 3/26/19 2:05 AM, RAHUL SURESH wrote:
Hi Dr Mark
System is pretty tiny only with 15000 atoms. 1 GpU is automatically
selected.
You will certainly not benefit from trying to use multiple GPUs for such
a small system.
I get a note stating potentially sub-optimal launch configuration, gm
On Tue 26 Mar, 2019, 6:09 PM Justin Lemkul, wrote:
>
>
> On 3/26/19 2:05 AM, RAHUL SURESH wrote:
> > Hi Dr Mark
> >
> > System is pretty tiny only with 15000 atoms. 1 GpU is automatically
> > selected.
>
> You will certainly not benefit from trying to use multiple GPUs for such
> a small system.
Hi again every body.
I'm tryin running a simulation of a protein in water using Gromacs 2018.3.
When i try to minimize the energy in NVT equilibration this send me this
error during mdrun:
Reading file cbd12_nvt.tpr, VERSION 2018.3 (single precision)
Multiple energy groups is not implemented for G
Hi,
We don't currently support energy groups on GPUs with the Verlet cutoff
scheme - see the table linked below.
http://manual.gromacs.org/documentation/2018/user-guide/cutoff-schemes.html
To enable the simulation to run on GPUs, remove the energy groups line (and
energy group exclusions, if you
Hi,
On Thu, Sep 27, 2018 at 12:45 AM Mario Andres Rodriguez Pineda <
mand...@iq.usp.br> wrote:
> Hi again every body.
> I'm tryin running a simulation of a protein in water using Gromacs 2018.3.
> When i try to minimize the energy in NVT equilibration this send me this
> error during mdrun:
>
> R
