AMBER Archive (2006)

Subject: Re: AMBER: Error compiling amber on parallel (MPICH)

From: David A. Case (case_at_scripps.edu)
Date: Wed Dec 27 2006 - 10:41:21 CST

On Wed, Dec 27, 2006, Muhammad Naim Mohmad Rouyan wrote:
>
> I have been attempting to compile a parallel version of amber 8 (Sun HPC
> ClusterTools 5) on a Sun Fire V1280 running on Solaris 9 using sparc as my
> compiler. The serial version compiles with no problems. Now I'm trying to
> use mpich flag for parallel and try compile 'make parallel'. It get an
> error like this:
>
> cd lmod; make
> /lib/cpp -I/opt/sfw/mpich-1.2.7p1/include -P -I/opt/sfw/amber8/src/include
> -DMPI
> lmod.f > _lmod.f
> f90 -free -o sander trace.o lmod.o decomp.o icosasurf.o egb.o
> findmask.o

..

> erfcfun.o
> veclib.o mdm.o pb_init.o constantph.o prn_dipoles.o \
> ../lmod/lmod.a -lm \
> ../lapack/lapack.a ../blas/blas.a ../lib/nxtsec.o ../lib/sys.a
> Undefined first referenced
> symbol in file
> mpi_allreduce_ egb.o
> mpi_comm_free_ sander.o

Were there any warnings when you ran configure? (Such as
"/opt/sfw/mpich-1.2.7p1/bin/mpif90 not found") For some reason, the LOADLIB
variable in your config.h is not being set to include the mpich libraries.
You can look at about line 258 of the configure script to see what it is
trying to do, and maybe figure out what failed (i.e. why the mpichlibs
variable is not being set.) If you understand MPI, you could manually modify
the LOADLIB variable in config.h to include the mpi libraries.

...good luck...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu