[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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