Good catch Kevin, that is likely an issue -- at least part of it.
Note that you can also use the mdrun -multidir functionality to avoid
having to manually manage mdrun process placement and pinning.
Another aspect is that if you leave half of the CPU cores unused, the cores
in use can boost to a
Hi,
A few things besides any Ryzen-specific issues. First, your pinoffset for
the second one should be 16, not 17. The way yours is set up, you're
running on cores 0-15, then Gromacs will detect that your second
simulation parameters are invalid (because from cores 17-32, core 32 does
not exist)
Hello,
we only added full detection and support for the newer Rizen chip-sets
with GROMACS 2019.5, so please try if the update to this version solves
your issue.
If not, please open an issue on redmine.gromacs.org so we can track the
problem and try to solve it.
Cheers
Paul
On 02/01/2020
Hi,
happy new year!
Now to my problem:
I use Gromacs 2019.3 and to try to run some simulations (roughly 30k
atoms per system) on my PC which has the following configuration:
CPU: Ryzen 3950X (overclocked to 4.1 GHz)
GPU #1: Nvidia RTX 2080 Ti
GPU #2: Nvidia RTX 2080 Ti
RAM: 64 GB
PSU:
