Re: [gmx-users] Maximising Hardware Performance on Local node: Optimal settings

2019-12-07 Thread Kevin Boyd
Hi, I also wrote up some examples on optimizing for multiple simulations on the same node, see https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2019-July/126007.html On Wed, Dec 4, 2019 at 9:36 AM Christian Blau wrote: > Hi Matt, > > > Here are a few bullet points that might help

Re: [gmx-users] Maximising Hardware Performance on Local node: Optimal settings

2019-12-04 Thread Christian Blau
Hi Matt, Here are a few bullet points that might help you, maybe other experts can contribute more. If you're running on a single machine, using thread-mpi over mpi is a good choice. "-pin on" might help you. 60k atoms is not very large, here are some other systems ready to benchmark

Re: [gmx-users] Maximising Hardware Performance on Local node: Optimal settings

2019-12-04 Thread Kutzner, Carsten
Hi, > Am 04.12.2019 um 17:53 schrieb Matthew Fisher > : > > Dear all, > > We're currently running some experiments with a new hardware configuration > and attempting to maximise performance from it. Our system contains 1x V100 > and 2x 12 core (24 logical) Xeon Silver 4214 CPUs which, after

[gmx-users] Maximising Hardware Performance on Local node: Optimal settings

2019-12-04 Thread Matthew Fisher
Dear all, We're currently running some experiments with a new hardware configuration and attempting to maximise performance from it. Our system contains 1x V100 and 2x 12 core (24 logical) Xeon Silver 4214 CPUs which, after optimisation of CUDA drivers & kernels etc., we've been able to get a