[gmx-users] Cannot compile Gromacs with PGI on Intel computers

[MS]

Hi,

I have a problem. I try to install Gromacs on Dell cluster. I
installed successfully Gromacs (with mpi enabled and shared libraries)
when I used GNU tools (gcc, g77) on this cluster. However, I would
like to install this software with PGI compilers. My environment
variables are as follows:

export CC=/usr/pgi/linux86/bin/pgcc
export F77=/usr/pgi/linux86/bin/pgf77
export PGI=/usr/pgi
export LAMHOME=/usr/local/lam/6.5.8/
export CPPFLAGS=-I/home/magg/usr/fftw/include
export LDFLAGS=-L/home/magg/usr/fftw/lib

Now when I do:
./congiure --enable-mpi --enable-shared --prefix=/home/magg/usr/gromacs
make

I have the following error:


mpicc -shared  .libs/3dview.o .libs/atomprop.o .libs/block_tx.o
.libs/bondfree.o .libs/calcgrid.o .libs/calch.o .libs/confio.o
.libs/copyrite.o .libs/disre.o .libs/do_fit.o .libs/enxio.o
.libs/ewald_util.o .libs/fatal.o .libs/ffscanf.o .libs/filenm.o
.libs/futil.o .libs/gbutil.o .libs/gmxfio.o .libs/ifunc.o
.libs/index.o .libs/cinvsqrtdata.o .libs/invblock.o .libs/macros.o
.libs/orires.o .libs/sparsematrix.o .libs/main.o .libs/maths.o
.libs/matio.o .libs/mtxio.o .libs/mshift.o .libs/mvdata.o
.libs/mvxvf.o .libs/names.o .libs/network.o .libs/nrama.o
.libs/nrjac.o .libs/nrnb.o .libs/pargs.o .libs/pbc.o .libs/pdbio.o
.libs/princ.o .libs/rando.o .libs/random.o .libs/gmx_random.o
.libs/rbin.o .libs/readinp.o .libs/replace.o .libs/rmpbc.o
.libs/shift_util.o .libs/sortwater.o .libs/smalloc.o .libs/stat.o
.libs/statutil.o .libs/strdb.o .libs/string2.o .libs/symtab.o
.libs/tpxio.o .libs/trnio.o .libs/trxio.o .libs/txtdump.o
.libs/typedefs.o .libs/viewit.o .libs/wgms.o .libs/wman.o
.libs/writeps.o .libs/xtcio.o .libs/xvgr.o .libs/libxdrf.o
.libs/gmx_arpack.o .libs/dihres.o .libs/xmlio.o .libs/tcontrol.o
.libs/mgmx.o .libs/widget.o --whole-archive
nonbonded/.libs/libnonbonded.a gmx_blas/.libs/libblas.a
gmx_lapack/.libs/liblapack.a --no-whole-archive
-L/home/magg/usr/fftw/lib -L/usr/X11R6/lib -lnsl
/home/magg/usr/fftw/lib/libfftw3f.a -lm -lXm -lXt -lSM -lICE -lXext
-lXp -lX11 -lc  -soname libgmx_mpi.so.4 -o .libs/libgmx_mpi.so.4.0.0
pgcc-warning-C does not support the '--whole-archive' option
pgcc-warning-C does not support the '--no-whole-archive' option
pgcc-warning-Extraneous argument for option ignored -s
pgcc-warning-File with unknown suffix passed to linker: libgmx_mpi.so.4
/usr/bin/ld: cannot open libgmx_mpi.so.4: No such file or directory
make[4]: *** [libgmx_mpi.la] Error 1
make[4]: Leaving directory `/home/magg/src/gromacs-3.3.1/src/gmxlib'
make[3]: *** [all-recursive] Error 1
make[3]: Leaving directory `/home/magg/src/gromacs-3.3.1/src/gmxlib'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/home/magg/src/gromacs-3.3.1/src'
make[1]: *** [all] Error 2
make[1]: Leaving directory `/home/magg/src/gromacs-3.3.1/src'
make: *** [all-recursive] Error 1

Then I make:

make distclean
./configure --enable-shared --prefix=/home/magg/usr/gromacs
make

Then I have got:

 /usr/pgi/linux86/bin/pgcc -DHAVE_CONFIG_H -I. -I. -I../../src
-I../../include -DGMXLIBDIR=\"/home/magg/usr/gromacs/share/top\"
-I/home/magg/usr/fftw/include -tp p6 -fast -pc 32 -c gmx_fft_fftw3.c
-fpic -DPIC -o .libs/gmx_fft_fftw3.o
PGC-S-0053-Illegal use of void type (gmx_fft_fftw3.c: 186)
PGC-S-0053-Illegal use of void type (gmx_fft_fftw3.c: 190)
PGC/x86 Linux/x86 3.2-4a: compilation completed with severe errors
make[3]: *** [gmx_fft_fftw3.lo] Error 1
make[3]: Leaving directory `/home/magg/src/gromacs-3.3.1/src/mdlib'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/home/magg/src/gromacs-3.3.1/src'
make[1]: *** [all] Error 2
make[1]: Leaving directory `/home/magg/src/gromacs-3.3.1/src'
make: *** [all-recursive] Error 1
[magg at node0 gromacs-3.3.1]$

I would like to compile it with mpi enabled, shared libraries are not
so important.

Thank you in advance
Magda