Re: [gmx-users] Gromacs 2018b1: Computing PME on GPUs

2017-12-11 Thread Szilárd Páll
If you had a previously balanced CPU-GPU setup, expect at max ~25% improvement (with a decently fast >=Maxwell GPU) and at least a mid-sized simulation system. GPUs are not great at doing small PME grid work and the GROMACS PME code is really _fast_, so with small inputs and many/fast CPU cores (<2

Re: [gmx-users] Gromacs 2018b1: Computing PME on GPUs

2017-12-10 Thread Mark Abraham
Hi, On Mon, Dec 11, 2017 at 4:29 PM Jernej Zidar wrote: > Hi, > > I’ve been testing the first beta of the upcoming Gromacs 2018, where one of > the main features is the ability to run compute PME on GPUs. I tried it and > it runs well. > On behalf of the team, thanks! > My question is: Would

Re: [gmx-users] Gromacs 2018b1: Computing PME on GPUs

2017-12-10 Thread Alex
Sorry, I am unable to respond to your question, but could you please comment on performance difference with and without PME on GPU? Thanks, Alex On 12/10/2017 10:28 PM, Jernej Zidar wrote: Hi, I’ve been testing the first beta of the upcoming Gromacs 2018, where one of the main features is th

[gmx-users] Gromacs 2018b1: Computing PME on GPUs

2017-12-10 Thread Jernej Zidar
Hi, I’ve been testing the first beta of the upcoming Gromacs 2018, where one of the main features is the ability to run compute PME on GPUs. I tried it and it runs well. My question is: Would it make sense to get a bitcoin mining rig (4,5 Nvidia cards, slow CPU) to run simulations in place of the