AMBER Archive (2007)

Subject: Re: AMBER: G5 OSX serial compile error

From: Kevin Kelliher (kevin.kelliher_at_mssm.edu)
Date: Fri Jan 05 2007 - 12:58:56 CST

Thanks to Mengjuei Hsieh and Mathy Froeyen!

Adding ":dsygv:dsymm:dsyevx:zheev" to the end of the -qextname lines
in config.h
solved it for me. I was able to compile serially under OS X 10.3.9.

Parallel compiled too, but then gave me a run time error (But that
may have to become another thread):
/common/bin/lam-7.1.2/bin/mpirun -np 4
/common/bin/amber9/exe/sander.MPI -O -i let7_rna.ambmd.in -o
let7_rna.ambmd.out -c let7_rna.ambmd.crd -p ../let7_rna.top -r
let7_rna.ambmd.rst -x let7_rna.ambmd.trj
dyld: /common/bin/amber9/exe/sander.MPI Undefined symbols:
_fprintf$LDBL128
-----------------------------------------------------------------------------
It seems that [at least] one of the processes that was started with
mpirun did not invoke MPI_INIT before quitting (it is possible that
more than one process did not invoke MPI_INIT -- mpirun was only
notified of the first one, which was on node n16064).

mpirun can *only* be used with MPI programs (i.e., programs that
invoke MPI_INIT and MPI_FINALIZE). You can use the "lamexec" program
to run non-MPI programs over the lambooted nodes.
-----------------------------------------------------------------------------

Thanks again,
Kevin

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