[gmx-users] GROMACS scaling at 64 cpus

Hi, This of course depends very much on all your settings. Up to now I have found that a 3:1 ratio is optimal for rectangular boxes, whereas 2:1 is optimal for rhombic dodecahedra. 64 cores was the limit for the benchmark system on that hardware, so I had to increase the number of PME beyond the

[gmx-users] GROMACS scaling at 64 cpus

Hi, I recently got a nice Sun X6275 blade system http://nf.nci.org.au/facilities/vayu/hardware.php (ok, not just for me!) whose hardware ought to be better, but very comparable to that used in the GROMACS 4 paper (http://pubs.acs.org/doi/abs/10.1021/ct700301q). Figure 5 there demonstrates goo