[Wien] opteron compile problem

[Peter Blaha]

We had several similar messages in the last couple of month (and I had similar
experience myself last year):

In essence: the pgi compiler (newer versions ?, maybe only 64bit version ?) has
sevire problems with higher optimization (-fast,...) and produces wrong code.

It seems to help to goto  -O0 (or some other lower optimization), but this
will make the code very slow.
Evenutally you should compile everything first with -o0, and later on
graduately test higher opt. (for timeconsuming routines).

Alternatively, install the Intel ifort9.0 compiler, which is faster and 
has less bugs (and is free).

Regards

> Dear all,
> 
> Now, I am trying to compile wien2k on AMD-Opteron-64 machine (Red Hat Linux
> 3.2.3-42). My Wien2k version is WIEN2k_04.6 (Release 21/06/2004). The fortran
> and C compiler in the machine is pgf90 and gcc, respectively. Actually, I use
> the recommend compiler option:
> current:FOPT:-Mfreeform -fast -Kieee
> current:FPOPT:-Mfreeform -fast -Kieee
> current:LDFLAGS:-L../SRC_lib
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-llapack_lapw -lblas
> current:RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas
> -lredist -ltools -lscalapack-lfblacs -lblacs -lmpi
> 
> The compile worked fine based on the above option. While the problem was
> coming, when I try to do a samll test, Pd bulk. The first iteration can work,
> but it will stop at the "x lapw1" in the second iteration, due to SELECT -
> ERROR. Actually, it should not be hapened. Because, I did the same system on
> other linux cluster, which use optimum compiler option. Everything was fine.


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------