[gmx-users] MD run end abnormally

Mark Abraham mark.abraham at anu.edu.au
Mon Jul 3 03:28:47 CEST 2006

> Hi :
> Mark, thanks for your advice.
> But i only use the single-processor.And the enviourment is RedHat 9.0 with
> gromacs 3.3.1.

>> I install GMX FFTW MPI in my own folders. And then i used a begin
>> structure which performed well at other computers to test the GMX
>> programme.

You need a correctly configured MPI environment to run the MPI version
successfully, even on a single processor. Take MPI out of the equation to
simplify your problem first, by using a non-MPI version of gromacs.


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