Hi,
This is just an observation, probably won't solve anything.
Current intel compilers on the snow leopard are known to be incompatible
with MPI. I thought that if I can use gnu to build openmpi and intel for
the rest of Amber programs, it might work that way.
This include hacking configure script to make sure the mpicc is replaced
by "env OMPI_CC=$cc mpicc" and mpif90 being replace by "env OMPI_FC=$fc
mpif90". (Supposedly we are building openmpi in AmberTools/src.) I was
able to test it for AmberTools and passed many of the parallel test:
$ env DO_PARALLEL="mpirun -np 2" ./test_at_parallel.sh
Finished test suite for AmberTools at Sun May 16 23:53:14 PDT 2010.
23 file comparisons passed
4 file comparisons failed
0 tests experienced errors
The four failures are those nab test cases that we already knew to have
problem with later version of intel compiler...
For main AMBER program this trick only works on SANDER, and pmemd simply
just crashes.
Best,
--
Mengjuei Hsieh, Luo Research Group, Molecular Biology & Biochemistry,
University of California Irvine.
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Received on Mon May 17 2010 - 01:30:03 PDT
