Hi,
On Sat, Dec 3, 2016 at 6:34 PM abhisek Mondal
wrote:
> Hello Mark,
>
> I had gone through the page. Not finding any solution there.
>
> My architecture is:
> Architecture: x86_64
> CPU op-mode(s):32-bit, 64-bit
> Byte Order:Little Endian
> CPU(s):
Hello Mark,
I had gone through the page. Not finding any solution there.
My architecture is:
Architecture: x86_64
CPU op-mode(s):32-bit, 64-bit
Byte Order:Little Endian
CPU(s):16
On-line CPU(s) list: 0-15
Thread(s) per core:1
Core(s) per socket:
Hi,
Please check out
http://manual.gromacs.org/documentation/2016.1/user-guide/mdrun-performance.html.
Your first sample command is woefully inefficient, but for em this likely
doesn't matter.
Mark
On Fri, 2 Dec 2016 09:01 abhisek Mondal wrote:
> But if I want to run the same job in 4 nodes (a
But if I want to run the same job in 4 nodes (available cores= 4*16) then
how would this work ?
On Fri, Dec 2, 2016 at 2:20 PM, wrote:
> Hi Abhisek,
>
> You would need to use another version of gromacs with mpi rather than
> thread-mpi (installed by adding DGMX_MPI=ON to the cmake command). You
Hi Abhisek,
You would need to use another version of gromacs with mpi rather than
thread-mpi (installed by adding DGMX_MPI=ON to the cmake command). You
could then use the following command
mpirun -np 4 gmx_mpi mdrun -ntomp 16 -npme 0 -v -deffnm em
I'm not sure why you are specifying -npme 0 but