Re: [gmx-users] Performance of 4.6.1 vs. 4.5.5

2013-03-09 Thread Szilárd Páll
As Mark said, we need concrete details to answer the question: - log files (all four of them: 1/2 nodes, 4.5/4.6) - hardware (CPUs, network) - compilers The 4.6 log files contain much of the second and third point except the network. Note that you can compare the performance summary table's entrie

Re: [gmx-users] Performance of 4.6.1 vs. 4.5.5

2013-03-09 Thread Mark Abraham
On Sat, Mar 9, 2013 at 6:53 AM, Christopher Neale < chris.ne...@mail.utoronto.ca> wrote: > Dear users: > > I am seeing a 140% performance boost when moving from gromacs 4.5.5 to > 4.6.1 when I run a simulation on a single node. However, I am "only" seeing > a 110% performance boost when running on

[gmx-users] Performance of 4.6.1 vs. 4.5.5

2013-03-08 Thread Christopher Neale
Dear users: I am seeing a 140% performance boost when moving from gromacs 4.5.5 to 4.6.1 when I run a simulation on a single node. However, I am "only" seeing a 110% performance boost when running on multiple nodes. Does anyone else see this? Note that I am not using the verlet cutoff scheme.