Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5

Hi Andreas, Sorry for the delay. I can confirm the regression. This affects the energy calculation steps where the GPU bonded computational did get significantly slower (as a side-effect of optimizations that mainly targeted the force-only kernels). Can you please file an issue on

Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5

Hi, sorry for it! https://faubox.rrze.uni-erlangen.de/getlink/fiUpELsXokQr3a7vyeDSKdY3/benchmarks_2019-2020_all Cheers, Andreas On 27.02.20 17:59, Szilárd Páll wrote: On Thu, Feb 27, 2020 at 1:08 PM Andreas Baer > wrote: Hi, On 27.02.20 12:34, Szilárd

Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5

On Thu, Feb 27, 2020 at 1:08 PM Andreas Baer wrote: > Hi, > > On 27.02.20 12:34, Szilárd Páll wrote: > > Hi > > > > On Thu, Feb 27, 2020 at 11:31 AM Andreas Baer > wrote: > > > >> Hi, > >> > >> with the link below, additional log files for runs with 1 GPU should be > >> accessible now. > >> > >

Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5

Hi, On 27.02.20 12:34, Szilárd Páll wrote: Hi On Thu, Feb 27, 2020 at 11:31 AM Andreas Baer wrote: Hi, with the link below, additional log files for runs with 1 GPU should be accessible now. I meant to ask you to run single-rank GPU runs, i.e. gmx mdrun -ntmpi 1. It would also help if

Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5

Hi On Thu, Feb 27, 2020 at 11:31 AM Andreas Baer wrote: > Hi, > > with the link below, additional log files for runs with 1 GPU should be > accessible now. > I meant to ask you to run single-rank GPU runs, i.e. gmx mdrun -ntmpi 1. It would also help if you could share some input files in case

Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5

Hi, with the link below, additional log files for runs with 1 GPU should be accessible now. Thank you for the comment with the rlist, I did not know, that this will affect the performance negatively. I know, about the nstcalcenergy, but I need it for several of my simulations. Cheers,

Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5

Hi, Can you please check the performance when running on a single GPU 2019 vs 2020 with your inputs? Also note that you are using some peculiar settings that will have an adverse effect on performance (like manually set rlist disallowing the dual pair-list setup, and nstcalcenergy=1). Cheers,

Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5

Hello, here is a link to the logfiles. https://faubox.rrze.uni-erlangen.de/getlink/fiX8wP1LwSBkHRoykw6ksjqY/benchmarks_2019-2020 If necessary, I can also provide some more log or tpr/gro/... files. Cheers, Andreas On 26.02.20 16:09, Paul bauer wrote: Hello, you can't add attachments to the

Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5

Hello, you can't add attachments to the list, please upload the files somewhere to share them. This might be quite important to us, because the performance regression is not expected by us. Cheers Paul On 26/02/2020 15:54, Andreas Baer wrote: Hello, from a set of benchmark tests with

[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5

Hello, from a set of benchmark tests with large systems using Gromacs versions 2019.5 and 2020, I obtained some unexpected results: With the same set of parameters and the 2020 version, I obtain a performance that is about 2/3 of the 2019.5 version. Interestingly, according to nvidia-smi, the