Re: [gmx-users] Gromacs performance on virtual servers

2014-07-25 Thread Mark Abraham
On Fri, Jul 25, 2014 at 1:51 AM, Szilárd Páll pall.szil...@gmail.com wrote: Hi In general, virtualization will always have an overhead, but if done well, the performance should be close to that of bare metal. However, for GROMACS the ideal scenario is exclusive host access (including

Re: [gmx-users] Gromacs performance on virtual servers

2014-07-25 Thread Szilárd Páll
On Fri, Jul 25, 2014 at 12:33 PM, Mark Abraham mark.j.abra...@gmail.com wrote: On Fri, Jul 25, 2014 at 1:51 AM, Szilárd Páll pall.szil...@gmail.com wrote: Hi In general, virtualization will always have an overhead, but if done well, the performance should be close to that of bare metal.

Re: [gmx-users] Gromacs performance on virtual servers

2014-07-24 Thread Mark Abraham
Hi, Except for huge simulation systems, GROMACS performance past a single node is dominated by network latency, so unless you can extract a promise that any multi-node runs will have Infiniband-quality latency (because the nodes are physically in the same room, and on Infiniband) you can forget

Re: [gmx-users] Gromacs performance on virtual servers

2014-07-24 Thread Szilárd Páll
On Fri, Jul 25, 2014 at 1:51 AM, Szilárd Páll pall.szil...@gmail.com wrote: Hi In general, virtualization will always have an overhead, but if done well, the performance should be close to that of bare metal. However, for GROMACS the ideal scenario is exclusive host access (including

Re: [gmx-users] Gromacs performance on virtual servers

2014-07-24 Thread Szilárd Páll
Hi In general, virtualization will always have an overhead, but if done well, the performance should be close to that of bare metal. However, for GROMACS the ideal scenario is exclusive host access (including hypervisor) and thread affinities which will both depend on the hypervisor