Hi,
I just compiled gromacs 4.5.4 in a cluster. But, I find that if I try to make
use of threading introduced in gromacs 4.5.x series, it does not work.
After issuing command like mdrun -v -s , I expected that for my 8-core
processor which is not running any other jobs, the threading will show one job
with 800 % cpu usage. But, it is showing 100 % cpu usage hence using only 1 of
the 8 processors. I was wondering whether there is any command line I need to
use to ensure the gromacs understands that there is 8 processors in a core and
force make full use of the entire machine.
I have tried the same thing in another different cluster where I found that
threading works with showing 800 % cpu usage . But, for this cluster , the
threading does not work.
Any help will be appreciated.
Sanku
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