Hi George,
A colleague and I were actually just having these problems the other day.
The reason it didn't work for us was because the MPI used to compile
pmemd.MPI was not the one from which mpirun was being used. Moreover, if
you upgrade compilers, you may have to re-compile your MPI with the upgraded
compilers as well. That's what my colleague found with the intel compilers
he upgraded (on Mac OS X).
Hope this helps,
Jason
On Thu, Sep 16, 2010 at 1:35 PM, George Tzotzos <gtzotzos.me.com> wrote:
> Hi everybody
>
> amber11 parallel has been installed and passed all tests.
>
> I'm running OSX on a 4 Core 2.8 GHz Intel Core i7 machine.
>
> Running: mpirun -np 4 sander.MPI etc. works smoothly
>
> Running: mpirun -np 4 pmemd.MPI produces the following error.
>
> MPI version of PMEMD must be used with 2 or more processors!
> MPI version of PMEMD must be used with 2 or more processors!
> MPI version of PMEMD must be used with 2 or more processors!
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> MPI version of PMEMD must be used with 2 or more processors!
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
>
> Any ideas as to why?
>
> Thanks in advance and regards
>
> George
>
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Thu Sep 16 2010 - 11:00:06 PDT
