AMBER: mpirun sander8 problem

From: S. Frank Yan <>
Date: Tue, 22 Feb 2005 23:13:34 -0800


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 - 07:53:00 PST
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