[gmx-users] gromacs 4.0 on CRAY-XT4

[BIN ZHANG]

Dear all:

I was trying to build gromacs 4.0 on a cray-xt4 machine, the same one  
as the benchmark in the gromacs4 paper (). However, my timing for a  
similar system, ~100,000 atoms, is almost 3 times slower than in the  
paper. For example, I only got ~25 ns/day with 128 cpus. So is there  
any special flags, or tricks I can use during the configuration for  
detailed tuning?

Thank you very much,
Bin