Re: [gmx-users] Question about GPU acceleration in GROMACS 5

2014-12-15 Thread Tomy van Batis
Hi Carsten and Mark Thank you both for your detailed replies. Tommy On Fri, Dec 12, 2014 at 5:13 PM, Mark Abraham mark.j.abra...@gmail.com wrote: On Fri, Dec 12, 2014 at 3:47 PM, Tomy van Batis tomyvanba...@gmail.com wrote: Hi Mark Thanks for your detailed reposponce. I still

Re: [gmx-users] Question about GPU acceleration in GROMACS 5

2014-12-12 Thread Tomy van Batis
Hi Mark Thanks for your detailed reposponce. I still don't see the reason for the GPU loading to be only around 50%, but also why does this number increases with increasing CPU cores. For example, when using 1 CPU (-ntomp 1 i nthe mdrun) , the GPU loading is only about 25-30%, although with 4

Re: [gmx-users] Question about GPU acceleration in GROMACS 5

2014-12-12 Thread Carsten Kutzner
Hi, On 12 Dec 2014, at 15:47, Tomy van Batis tomyvanba...@gmail.com wrote: Hi Mark Thanks for your detailed reposponce. I still don't see the reason for the GPU loading to be only around 50%, but also why does this number increases with increasing CPU cores. For example, when using 1

Re: [gmx-users] Question about GPU acceleration in GROMACS 5

2014-12-12 Thread Mark Abraham
On Fri, Dec 12, 2014 at 3:47 PM, Tomy van Batis tomyvanba...@gmail.com wrote: Hi Mark Thanks for your detailed reposponce. I still don't see the reason for the GPU loading to be only around 50%, but also why does this number increases with increasing CPU cores. For example, when using 1