[molpro-user] Compiling on Solaris 9 / Sun Fortran 95 8.0

[Mikael Johansson]

Hello All!

Compiling on a Solaris 9 system with UltraSPARC IV processors makes faulty 
code with the default settings created by 'configure'. Compiler version is 
Sun Fortran 95 8.0 2004/07/15. Several of the test jobs fail. For example 
the quicktest "form_dftfreq.test" fails quite badly, with the SCF energy 
off by 0.61 au.

The solution is to lower the optimization level. The diff between the 
default CONFIG and a working one:
< FC="f90 -dalign -xtypemap=real:64,double:64,integer:64"
< F90="f90 -dalign -xtypemap=real:64,double:64,integer:64"
< LINKFC="f90 -dalign -xtypemap=real:64,double:64,integer:64"
< FOPT2="-O3 -xarch=v9b"
< FOPT3="-O3"

> FC="f90 -dalign -xtypemap=real:64,double:64,integer:64 -xtarget=ultra4 -xcache=64/32/4:8192/128/2"
> F90="f90 -dalign -xtypemap=real:64,double:64,integer:64 -xtarget=ultra4 -xcache=64/32/4:8192/128/2"
> LINKFC="f90 -dalign -xtypemap=real:64,double:64,integer:64 -xtarget=ultra4 -xcache=64/32/4:8192/128/2"
> FOPT2="-O2 -xarch=v9b"
> FOPT3="-O2 -xarch=v9b"

So in effect a change of -O3 to -O2.

The penalty is a drop in performance of at least 15%, but the gain is of 
course that it works like a proper QC program instead of as a phone book.

Have a nice day,
     Mikael J.

--
Mikael Johansson, application specialist, chemistry support
CSC - IT Center for Science, P.O. Box 405, FI-02101 Espoo, Finland
Tel.: +358-9-457 2934, www.csc.fi, e-mail: mikael.johansson at csc.fi