[gmx-users] Gromacs 3.3.1 MPI/Itanium 2 fails to build

mernst at tricity.wsu.edu mernst at tricity.wsu.edu
Fri Apr 21 00:01:53 CEST 2006


I have successfully built Gromacs 3.3.1 under Linux/Itanium 2 with the following
configure options:

./configure -with-fft=fftw3 --without-x --prefix=$HOME/gmx331

When I enable MPI, the build fails:

./configure -with-fft=fftw3 --without-x --prefix=$HOME/gmx331 --enable-mpi;make

ar cru .libs/libnb_kernel_ia64_single.a  nb_kernel010_ia64_single.o
nb_kernel030_ia64_single.o nb_kernel100_ia64_single.o nb_kernel110_ia64_single.o
nb_kernel130_ia64_single.o nb_kernel200_ia64_single.o nb_kernel210_ia64_single.o
nb_kernel230_ia64_single.o nb_kernel300_ia64_single.o nb_kernel310_ia64_single.o
nb_kernel330_ia64_single.o nb_kernel400_ia64_single.o nb_kernel410_ia64_single.o
nb_kernel430_ia64_single.o nb_kernel010nf_ia64_single.o nb_kernel030nf_ia64_single.o
nb_kernel100nf_ia64_single.o nb_kernel130nf_ia64_single.o nb_kernel110nf_ia64_single.o
nb_kernel200nf_ia64_single.o nb_kernel210nf_ia64_single.o nb_kernel230nf_ia64_single.o
nb_kernel300nf_ia64_single.o nb_kernel310nf_ia64_single.o nb_kernel330nf_ia64_single.o
nb_kernel400nf_ia64_single.o nb_kernel410nf_ia64_single.o nb_kernel430nf_ia64_single.o
ia64_cpuid.o nb_kernel_ia64_single.o
ar: nb_kernel010_ia64_single.o: No such file or directory
make[5]: *** [libnb_kernel_ia64_single.la] Error 1
make[5]: Leaving directory
make[4]: *** [all-recursive] Error 1
make[4]: Leaving directory `/home/mernst/gromacs-3.3.1/src/gmxlib/nonbonded'
make[3]: *** [all-recursive] Error 1
make[3]: Leaving directory `/home/mernst/gromacs-3.3.1/src/gmxlib'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/home/mernst/gromacs-3.3.1/src'
make[1]: *** [all] Error 2
make[1]: Leaving directory `/home/mernst/gromacs-3.3.1/src'
make: *** [all-recursive] Error 1

If I try 'make mdrun' with MPI enabled in configure, I get a different error:

if mpicc -DHAVE_CONFIG_H -I. -I. -I../../src  -I../../include
-DGMXLIBDIR=\"/home/mernst/gmx331/share/top\" -I/home/mernst/fftw311/include/  -O3 -w
-MT genalg.o -MD -MP -MF ".deps/genalg.Tpo" -c -o genalg.o genalg.c; \
then mv -f ".deps/genalg.Tpo" ".deps/genalg.Po"; else rm -f ".deps/genalg.Tpo"; exit 1; fi
make[1]: *** No rule to make target `../gmxlib/libgmx_mpi.la', needed by `mdrun'.  Stop.
make[1]: Leaving directory `/home/mernst/gromacs-3.3.1/src/kernel'

Does anyone have an idea of what I can do about the missing nb_kernel010_ia64_single.o
or the make target for libgmx_mpi.la?

I am using Intel's compilers, version 9, and I believe that the mpicc wrapper is using
them correctly.

Thank you for any insight you may have.

Matthew Ernst
Washington State University

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