[gmx-users] Re: latest benchmarks (Itanium/Xeon/Opteron)
michel.cuendet at epfl.ch
Mon Jan 19 14:47:00 CET 2004
I have the opportunity to use a brand new big itanium2 cluster. I
compiled gromacs with the latest intel compiler and options "-ip -unroll
-O3". I get only about 60% of the performance of an opteron 2400 on a
single cpu. Quite disappointing when you know the price ratio of the
The --disable-software-sqrt option doesn't help. I noted also that
gromacs single precision computes wrong results (box exploding
systematically), whereas double precision doesn't take more time and
gives more reasonable output.
What are the best flags to use for compiling gromacs?
Maybe the "-ipo" option for the compiler would help, but it gives the
following error during compilation :
IPO: performing multi-file optimizations
../mdlib/.libs/libmd.a: could not read symbols: Archive has no index;
run ranlib to add one
Is there any simple way to work this out ?
P.S. : If needed, I could run benchmarks for developpers on either
opteron+myrinet or itanium2.
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