[gmx-users] problems with building & performance on a Itanium2 system

[Erik Lindahl]

Hi,
> ./configure --enable-fortran


Try --disable-software-sqrt  and perhaps test the other options on/off 
too. The Intel compilers have improved/changed a lot on Itanium, so I'm 
not 100% sure which solution is best on a particular version.



>
> I did try building using both the Intel Fortran and C compilers, but 
> found the
> code died right away with the message:
> reading file topol.tpr, VERSION 3.1.4 (single precision)
> Illegal instruction
>
> Also, I'm having trouble building with MPI when I use the Intel Fortran
> compilers:
> setenv LIBS '-lmpi'
> setenv FLIBS '-lmpi -L/opt/intel/compiler70/ia64/lib -L/usr/lib 
> -lintrins
> -lIEPCF90 -lF90 -limf -lm -lirc -lcxa -lunwind'
> (the above was needed to fix the configuration error:
> checking for dummy main to link with Fortran 77 libraries... unknown
> configure: error: Linking to Fortran libraries from C fails.
> I came across a suggested fix at:
> http://www.lam-mpi.org/MailArchives/lam/msg06266.php)
>
> ./configure --enable-fortran --enable-mpi
> ...
> checking for xdr_float in -lnsl... (cached) no
> configure: error: Couldn't find XDR headers and/or libraries
>
> If I don't include mpi support, this goes through fine:
> ./configure --enable-fortran
> ...
> checking for xdr_float in -lnsl... (cached) yes
> checking for working memcmp... yes
>
> I saw this error was reported before:
> http://www.gromacs.org/pipermail/gmx-users/2001-December/027029.html
> I don't think it's a problem with the 'mpi-enabled compiler' because 
> I'm using
> the same compilers (gcc + Intel Fortran) for both the mpi and non-mpi 
> builds.
>
> Any ideas?

We'll have a beta version of 3.2 out in a day or so - I'll post a 
message about it here, and then the release-3.2 should follow within a 
week. I'd suggest trying that beta version since we'll be resonding 
quicker to fix bugs it it :-)

Cheers,

Erik