[gmx-users] Compiling Error with icce

[Florian Haberl]

Hi,

i want to compile gromacs with intel compiler and intel mpi to use it with 
infinitband and 64bit.

So i used intel_cce_81-024 and intel_fce_81-021 and for as mpi 
mpich-1.2.6-ib-intel81-64.

So i compiled fftw first with it, without problems

after setting CPPFLAGS and LDFLAGS 

./configure --prefix=/home/cluster64/bco/bco117/gromacs/ib-64-intel 
--enable-mpi --enable-type-prefix --program-suffix=_ibi --disable-float

also no errors 

make 

if /bin/sh ../../libtool --mode=compile mpicc -DHAVE_CONFIG_H -I. -I. -I../../
src  -I../../include -DGMXLIBDIR=\"/home/cluster64/bco/bco117/gromacs/
ib-64-intel/share/top\" -I/home/cluster64/bco/bco117/bin/fftw-64-ib-intel/
include -I/usr/local/include   -O3  -MT fatal.lo -MD -MP -MF ".deps/
fatal.Tpo" \
  -c -o fatal.lo `test -f 'fatal.c' || echo './'`fatal.c; \
then mv -f ".deps/fatal.Tpo" ".deps/fatal.Plo"; \
else rm -f ".deps/fatal.Tpo"; exit 1; \
fi
mpicc -DHAVE_CONFIG_H -I. -I. -I../../src -I../../include -DGMXLIBDIR=\"/home/
cluster64/bco/bco117/gromacs/ib-64-intel/share/top\" -I/home/cluster64/bco/
bco117/bin/fftw-64-ib-intel/include -I/usr/local/include -O3 -MT fatal.lo -MD 
-MP -MF .deps/fatal.Tpo -c fatal.c -o fatal.o
if /bin/sh ../../libtool --mode=compile mpicc -DHAVE_CONFIG_H -I. -I. -I../../
src  -I../../include -DGMXLIBDIR=\"/home/cluster64/bco/bco117/gromacs/
ib-64-intel/share/top\" -I/home/cluster64/bco/bco117/bin/fftw-64-ib-intel/
include -I/usr/local/include   -O3  -MT ffscanf.lo -MD -MP -MF ".deps/
ffscanf.Tpo" \
  -c -o ffscanf.lo `test -f 'ffscanf.c' || echo './'`ffscanf.c; \
then mv -f ".deps/ffscanf.Tpo" ".deps/ffscanf.Plo"; \
else rm -f ".deps/ffscanf.Tpo"; exit 1; \
fi
mpicc -DHAVE_CONFIG_H -I. -I. -I../../src -I../../include -DGMXLIBDIR=\"/home/
cluster64/bco/bco117/gromacs/ib-64-intel/share/top\" -I/home/cluster64/bco/
bco117/bin/fftw-64-ib-intel/include -I/usr/local/include -O3 -MT ffscanf.lo 
-MD -MP -MF .deps/ffscanf.Tpo -c ffscanf.c -o ffscanf.o
if /bin/sh ../../libtool --mode=compile mpicc -DHAVE_CONFIG_H -I. -I. -I../../
src  -I../../include -DGMXLIBDIR=\"/home/cluster64/bco/bco117/gromacs/
ib-64-intel/share/top\" -I/home/cluster64/bco/bco117/bin/fftw-64-ib-intel/
include -I/usr/local/include   -O3  -MT filenm.lo -MD -MP -MF ".deps/
filenm.Tpo" \
  -c -o filenm.lo `test -f 'filenm.c' || echo './'`filenm.c; \
then mv -f ".deps/filenm.Tpo" ".deps/filenm.Plo"; \
else rm -f ".deps/filenm.Tpo"; exit 1; \
fi
mpicc -DHAVE_CONFIG_H -I. -I. -I../../src -I../../include -DGMXLIBDIR=\"/home/
cluster64/bco/bco117/gromacs/ib-64-intel/share/top\" -I/home/cluster64/bco/
bco117/bin/fftw-64-ib-intel/include -I/usr/local/include -O3 -MT filenm.lo 
-MD -MP -MF .deps/filenm.Tpo -c filenm.c -o filenm.o
if /bin/sh ../../libtool --mode=compile mpicc -DHAVE_CONFIG_H -I. -I. -I../../
src  -I../../include -DGMXLIBDIR=\"/home/cluster64/bco/bco117/gromacs/
ib-64-intel/share/top\" -I/home/cluster64/bco/bco117/bin/fftw-64-ib-intel/
include -I/usr/local/include   -O3  -MT futil.lo -MD -MP -MF ".deps/
futil.Tpo" \
  -c -o futil.lo `test -f 'futil.c' || echo './'`futil.c; \
then mv -f ".deps/futil.Tpo" ".deps/futil.Plo"; \
else rm -f ".deps/futil.Tpo"; exit 1; \
fi
mpicc -DHAVE_CONFIG_H -I. -I. -I../../src -I../../include -DGMXLIBDIR=\"/home/
cluster64/bco/bco117/gromacs/ib-64-intel/share/top\" -I/home/cluster64/bco/
bco117/bin/fftw-64-ib-intel/include -I/usr/local/include -O3 -MT futil.lo -MD 
-MP -MF .deps/futil.Tpo -c futil.c -o futil.o
futil.c(516): error: expected an expression
        strcpy(libpath,GMXLIBDIR);
                       ^

compilation aborted for futil.c (code 2)
could not execute /opt/mpich-1.2.6-ib-intel81-64/bin/mpicc  -DHAVE_CONFIG_H 
-I. -I. -I../../src -I../../include -DGMXLIBDIR="/home/cluster64/bco/bco117/
gromacs/ib-64-intel/share/top" -I/home/cluster64/bco/bco117/bin/
fftw-64-ib-intel/include -I/usr/local/include -O3 -MT futil.lo -MD -MP 
-MF .deps/futil.Tpo -c futil.c -o futil.o at /opt/mpi/bin/mpicc line 54.
make[3]: *** [futil.lo] Error 1
make[3]: Leaving directory `/home/cluster64/bco/bco117/gromacs-3.2.1/src/
gmxlib'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/home/cluster64/bco/bco117/gromacs-3.2.1/src'
make[1]: *** [all] Error 2
make[1]: Leaving directory `/home/cluster64/bco/bco117/gromacs-3.2.1/src'
make: *** [all-recursive] Error 1

Any solution for this problem, should i try gromacs cvs version, or is it even 
useless to compile gromacs with intel compiler?

Greetings,

Florian


-- 
-------------------------------------------------------------------------------
 Florian Haberl                            Universitaet Erlangen/
 Computer-Chemie-Centrum    Nuernberg
                                                      Naegelsbachstr. 25
                                                      D-91052 Erlangen
  Mailto: florian.haberl AT chemie.uni-erlangen.de
 -------------------------------------------------------------------------------