AMBER Archive (2006)

Subject: AMBER: Amber9 failure to compile parallel on Rocks 4.2.1 system

From: Michael John Hanby (mhanby_at_uab.edu)
Date: Wed Dec 06 2006 - 15:26:11 CST

Howdy,

I'm attempting to compile Amber9 on a Rocks 4.2.1 system with the Intel
compilers on a system with dual core 64bit Xeons:

2.6.9-42.0.2.ELsmp #1 SMP x86_64 GNU/Linux

Compiling serial succeeds, however parallel fails with this error:

force.o(.text+0x5bb4): In function `force_.A':
: undefined reference to `mpi_bcast_'
force.o(.text+0x5bdc): more undefined references to `mpi_bcast_' follow
make[1]: *** [sander.MPI] Error 1
make[1]: Leaving directory `/state/partition1/apps/amber9/src/sander'
make: *** [parallel] Error 2

I've tried using -mpich -lam and -openmpi. The first 2 fail with the
error above after several minutes, -openmpi fails immediately with an
error about a missing mpi header file.

Here are the steps I used for compiling the parallel version:

Compile Amber9 parallel
# export MPI_HOME=/opt/mpich/gnu
# export PATH=$MPI_HOME/bin:$PATH
# export LD_LIBRARY_PATH=$MPI_HOME/lib:$LD_LIBRARY_PATH
# cd $AMBERHOME/src
# make clean
# ./configure -mpich -p4 ifort_x86_64
# make parallel

Any suggestions on what I could try differently?

Thanks
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