Re: AMBER: mpirun sander8 problem

From: Carlos Simmerling <>
Date: Wed, 23 Feb 2005 08:05:01 -0500

does the mpi code work for a single processor? are you sure that the
input you are using works properly? mpi runs do not always give the
proper error message if the error occurs on a cpu other than the master.

S. Frank Yan wrote:

>I was able to recompile MPI using gcc and ifort with ch_shmem and
>compiled sander8 on a 2-CPU Linux box. I tested it with the dhfr
>testing case. The program runs in parallel but it stops spitting out
>output after "3. ATOMIC COORDINATES AND VELOCITIES... " section. I can
>see the CPU usage is around 100% for both CPUs, but sander seems to be
>stuck in a loop. Using mpirun -v yields "running ../../exe/sander on 2
>LINUX smp processors". Does anyone have the same experience like this?
>Thanks a lot.
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Received on Wed Feb 23 2005 - 13:53:02 PST
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