Re: [gmx-users] Computer processor and graphics card choice

> Hi Guillem, > I can answer your last question - the 10xx series does indeed work well > with GROMACS (currently running GROMACS 2016 with a GTX1070), although I > would be inclined to get the GTX1070 if your budget can stretch to it. > Andrew --- >> 80k atom MEM Benchmark System - 2fs time

Re: [gmx-users] Computer processor and graphics card choice

On Fri, Dec 2, 2016 at 1:36 PM, T.M.D. Graen wrote: > 80k atom MEM Benchmark System - 2fs time step - gmx2016.B2 > GTX1070 - i7 6700k 4.00 GHz - 4 core - 42 ns/day - net cost per node (pc > chassis) ~ 950 EUR > GTX1070 - Xeon E5 2630v4 2.20 - 10 core - 58 ns/day - net

Re: [gmx-users] Computer processor and graphics card choice

Hi, CPU-wise, I think the 6700k, 6800k or 6850K would be better options. If you plan to have a second GPU, the 6700k and 6800k will not be ideal (too few PCI-E lanes to run both GPUs at full speed unless you get a special mobo). While the 2620v4 has 8 cores, it also has a low TDP, so it's

Re: [gmx-users] Computer processor and graphics card choice

80k atom MEM Benchmark System - 2fs time step - gmx2016.B2 GTX1070 - i7 6700k 4.00 GHz - 4 core - 42 ns/day - net cost per node (pc chassis) ~ 950 EUR GTX1070 - Xeon E5 2630v4 2.20 - 10 core - 58 ns/day - net cost per node (19" rack) ~ 1600 EUR GTX1080 will give you about the same performance

Re: [gmx-users] Computer processor and graphics card choice

Hi Guille, I'm not an expert on this, but it'll also depend on what kind of MD simulations you want to run. Coarse-grained forcefields, for example, don't benefit much from a GPU. So what kind of simulations do you have in mind? Atomistic? QM/MM? How many particles? ...? Peter On 02-12-16

Re: [gmx-users] Computer processor and graphics card choice

Hi Guillem, I can answer your last question - the 10xx series does indeed work well with GROMACS (currently running GROMACS 2016 with a GTX1070), although I would be inclined to get the GTX1070 if your budget can stretch to it. Andrew On Fri, Dec 2, 2016 at 6:15 AM, Guillem Prats Ejarque <

[gmx-users] Computer processor and graphics card choice

Dear colleagues, I want to buy a computer to perform molecular dynamics by GROMACS, and I have several questions. First of all, I am having doubts between the Intel Xeon E5-2620v4 (8 cores, 2.1-3.0 GHz) and the i7-5820K (6 cores, 3.3-3.6 GHz). The reason of my doubts is the significantly