[gmx-users] question about parallel runing of gromacs

[Xiang Mao]

My PC has a intel core2 cpu. I compiled gromacs under cygwin, and using
MPICH2. After mpiboot, I use mpirun -n 2 mdrun_mpi .... to run EM, MD.

thanks.

mao



On Mon, Mar 9, 2009 at 11:56 AM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

>  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
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