On Mon, Aug 07, 2006, Kirk Hevener wrote:
> I'm having difficulty installing Amber v9 parallel version (using
> MPICH2 and g95 compiler on Linux i686 RHEL v4 multi-processor
> workstation). The error text follows:
>
> dftb_skpar.o qm2_dftb_slkode.o qm2_dftb_slktrafo.o \
> qm_div.o force.o \
> ../lmod/lmod.a ../lapack/lapack.a ../blas/blas.a \
> ../lib/nxtsec.o ../lib/sys.a -L/usr/local/bin/mpich2/lib -
> lmpichf90 -lmpichf90 -lmpich -lpthread -lrt
> evb_init.o(.data+0x42c): undefined reference to
> `mpi_conversion_fn_null_'
> evb_io.o(.data+0x42c): undefined reference to `mpi_conversion_fn_null_'
> qmmm_module.o(.data+0x52c): undefined reference to
> `mpi_conversion_fn_null_'
> egb.o(.data+0x2088): undefined reference to `mpi_conversion_fn_null_'
> egb.o(.data+0x24cc): undefined reference to `mpi_conversion_fn_null_'
> multisander.o(.data+0x42c): more undefined references to
> `mpi_conversion_fn_null_' follow
> make[1]: *** [sander.MPI] Error 1
> make[1]: Leaving directory `/usr/local/bin/amber9/src/sander'
> make: *** [parallel] Error 2
>
I don't have any specific suggestions, but two general ones. First, make sure
that you can compile and run the test mpi applications that come with your
mpich distribution. Make sure that you have compiled MPICH2 with the same
compiler that you are using for Amber (i.e. with g95).
Second, edit config.h (in $AMBERHOME/src) and substitute mpif90 (or whatever
the executable wrapper is) for "g95". This may help find the correct
libraries to link in.
...good luck...dac
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Received on Wed Aug 09 2006 - 06:07:13 PDT
