[EMAIL PROTECTED] wrote:
Hello,
I am having difficulty compiling gromacs 4.0 on an Itanium2 running HP
Linux XC 3.0.
Gromacs 3.3.1 compiled fine on that machine. I have successfully
compiled gromacs 4.0 this way on opterons running HP Linux XC 3.2.1 and
HP Linux XC 3.1.
I have seen a post in the archives showing a slightly different initial
error that eventually leads to "Unexpected token: Unary Diez Operator
at: Start" for gromacs 3.3.2, but assumed that any such fix would have
been incorporated into gromacs 4.0.
Still, I tried that solution
(http://www.gromacs.org/pipermail/gmx-users/2007-October/030212.html)
but it did not work, possibly because I am unclear what directory I
should execute the command from:
That discussion wasn't ever satisfactorily resolved. On the same machine
on which I reported the above, I also failed to compile GROMACS 4.0
using the Intel 9.1 compilers. The error messages were the same kind as
before, though I didn't compare in detail.
I succeeded in compiling GROMACS 4.0 on this machine with
module load scsl
module load intel-cc/10.1.018
module load fftw/3.1.1-intel-9.1
../configure --program-suffix=_mpi_c CC=icc CFLAGS="-O3
-I${FFTWDIR}/include" LIBS="-L${FFTWDIR}/lib -lscs -lmpi" --prefix
${HOME}/progs --with-external-blas --with-external-lapack
--with-fft=fftw3 --enable-mpi --without-x
make mdrun
This suggests there's an issue with the Intel 9.1 compilers.
[EMAIL PROTECTED] gromacs-4.0]$ icc -DHAVE_CONFIG_H -I. -I../../../../src
-I../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_double
-I../../../../../include -DGMXLIBDIR=\"/usr/local/gromacs/share/top\"
-O0 -w -MT nb_kernel010_ia64_double.lo -MD -MP -MF
.deps/nb_kernel010_ia64_double.Tpo -E
../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_double/nb_kernel010_ia64_double.S
-fPIC -DPIC -o temp.s
cpp:
../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_double/nb_kernel010_ia64_double.S:
No such file or directory
cpp: warning: `-x assembler-with-cpp' after last input file has no effect
cpp: no input files
I see you've copied my icc command from October. I was creating a
subdirectory under GROMACS 4.0 so that I could maintain separate build
trees for different compilation options, e.g.
mkdir mpi
cd mpi
../configure --enable-mpi
cd ..
mkdir nonmpi
cd nonmpi
../configure
cd ..
etc. This means I don't have to make distclean all the time, and can
know the state of each subdirectory when I return to it after some time.
You can also do this while experimenting over a range of compiler
optimization flags.
You should harvest your own from the make output just before it fails.
Mark
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