[gmx-users] mpirun error
maggin
maggin.chen at gmail.com
Sat Apr 19 00:54:05 CEST 2014
Hi,
I use
grompp -f nvt.mdp -c em.gro -p box.6.top -o nvt.tpr
mpirun -np 8 mdrun_mpi -deffnm nvt
and get
NOTE: The number of threads is not equal to the number of (logical) cores
and the -pin option is set to auto: will not pin thread to cores.
This can lead to significant performance degradation.
Consider using -pin on (and -pinoffset in case you run multiple jobs).
So, I fix it as mpirun -np 8 mdrun_mpi -deffnm nvt -pinoffset
is it right?
Thank you very much!
maggin
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