[gmx-users] compilation with PGCC, MPICH-GM on x86_64

[Hannes Barsch]

I try to compile gromacs (3.2.1) on an opteron cluster running Rocks 3.3.0.
I compiled FFTW using the following:
	F77=mpif77 FFLAGS=-O2 CC=mpicc CFLAGS=-O2
./configure --prefix=/usr/local/fftw-2.1.5 --enable-mpi --enable-float
	make install
The given MPICH compilers are compiled using the Portland Group Compilers
and GM libs.Everything went all right, there.

Next, I configured gromacs using
	CPPFLAGS="-I/usr/local/fftw-2.1.5/include"
LDFLAGS="-L/usr/local/fftw-2.1.5/lib" CC=mpicc F77=mpif77 ./configure \
	--prefix=/usr/local/gromacs-3.2.1
	make

The configuration of the makefile runs fine but during compilation I get the
following error:
	[...]
	mpicc -DHAVE_CONFIG_H -I. -I. -I../../src -I../../include -DGMXLIBDIR=\"/us
r/local/gromacs-3.2.1/share/top\"
	-I/usr/local/fftw-2.1.5/include -I/usr/include/libxml2 -fast -pc
32 -I/usr/include/libxml2 -c tpxio.c -o tpxio.o
	PGC-W-0095-Type cast required for this conversion (tpxio.c: 997)
	PGC-S-0090-Scalar data type required for logical expression (tpxio.c: 1322)
	PGC/x86-64 Linux/x86-64 5.2-4: compilation completed with severe errors
	make[3]: *** [tpxio.lo] Error 1
	make[3]: Leaving directory `/usr/src/redhat/BUILD/gromacs-3.2.1/src/gmxlib'
	[...]

The file tpxio.c looks like this:
 995	    do_block(&(top->blocks[i]),bRead);
 996	    if (bRead && debug)
 997	      pr_block(debug,0,EBLOCKS(i),&(top->blocks[i]),TRUE);
 998	  }
 999	  if (bRead) {
1000	    close_symtab(&(top->symtab));

1320	    *natoms = state.natoms;
1321	    if (*lambda) *lambda = state.lambda;
1322	    if (*box) copy_mat(state.box,box);
1323	    state.x = NULL;
1324	    state.v = NULL;

Has anyone experienced something similar? Or has anyone compiled gromacs
against MPICH on a X86_64 system? Any hints are very welcome!

Regards,

Hannes