[gmx-users] question about parallel runing of gromacs

[Mark Abraham]

Xiang Mao wrote:
> Hello, everyone:
>         I have a question about mdrun_mpi, when I tried to run mdrun_mpi 
> with two processors, the log file show everystep twice like the 
> following, I am just wondering if that is normal. Thanks for help.
>  
> Step=    0, Dmax= 1.0e-02 nm, Epot= -2.08462e+06 Fmax= 1.93968e+04, 
> atom= 82024
> Step=    0, Dmax= 1.0e-02 nm, Epot= -2.08462e+06 Fmax= 1.93968e+04, 
> atom= 82024
> Step=    1, Dmax= 1.0e-02 nm, Epot= -2.20863e+06 Fmax= 8.61112e+03, 
> atom= 61852
> Step=    1, Dmax= 1.0e-02 nm, Epot= -2.20863e+06 Fmax= 8.61112e+03, 
> atom= 61852
> Step=    2, Dmax= 1.2e-02 nm, Epot= -2.32124e+06 Fmax= 5.29846e+03, 
> atom= 149884
> Step=    2, Dmax= 1.2e-02 nm, Epot= -2.32124e+06 Fmax= 5.29846e+03, 
> atom= 149884
> ......

I suspect you're running two single-processor calculations, but since 
you haven't told us your command line, we can only guess.

Mark