Hello Ignacio, On Feb 25, 2011, at 10:25 AM, Ignacio Fernández Galván wrote: > Well, I've compiled mdrun with MPI (with fortran kernels in the ia64), and > run > my test system in both machines, with a single processor. The results are > still > worrying (to me). This is a 500000 time step (0.5 ns) simulation with 1500 > water > molecules, not a big system, but it still takes some hours: > > x86_64: 3.147 ns/day > ia64: 0.507 ns/day > > > Is this difference normal? Am I doing anything wrong? what further data > should I
Some time ago I compared Itanium and x86 performances, see the fifth slide of this PDF: http://www.mpibpc.mpg.de/home/grubmueller/ihp/ckutzne/Talks/PDFs/kutzner07talk-optimizing.pdf With Fortran kernels I got a performance of 0.31 ns/day for an 80,000 atom system (with PME) on an Altix 4700, so your 0.5 ns/day for 1,500 waters seems too slow to me. What processor is this? Are you shure you are using the Fortran and not the C kernels? Carsten-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
