[CPMD-list] A missing library?

[Carl Krauthauser]

Dear Axel,

Thank you very much for your help, it is greatly appreciated!

Axel Kohlmeyer wrote:
> On Sat, 28 May 2005, Carl Krauthauser wrote:
> 
> CK> Greetings!
> 
> CK> I am attempting to compile CPMD 3.9-1 using IFC 8.1 and gcc 3.2.3 on a 
> CK> RHEL 3.5, dual Athlon machine.  My Makefile settings go as:
> 
> carl,
> 
> first off, you should upgrade to cpmd-3.9.2 and since you are using
> an updated intel fortran 8.1 compiler, you should also apply the
> patch i just send to cpmd-list.
>

I tried to get a copy of 3.9.2, but forgot my password to download from 
the site.  I put in a request for a new password about a week and a half 
ago, but still no reply.  I will follow-up momentarily.

> CK> #QMMM_FLAGS = -D__QMECHCOUPL
> CK> #QMMM_LIBS  = -L. -lmm
> CK> FFLAGS = -c -r8 -w90 -w95 -O3 -pc64 -tpp6
> 
> for a (hopefully) faster executable, please try: 
> FFLAGS=-c -r8 -w90 -w95 -O2 -unroll -pc64 -tpp6
> 
  CK> and
> CK> 
> CK> /usr3/library/atlas/3.6.0/05272005/gcc-3.2.3-49-ifort-8.1.28/library/liblapack.a(dgesv.o)(.text+0x9c): 
> CK> In function `dgesv_':
> CK> : undefined reference to `atl_f77wrap_dgesv_'
> CK> 
> 
> CK> libraries are linked at compile time.  The second error looks like a 
> CK> missing library needed for the ATLAS libraries I created.  Anyone have 
> CK> any thoughts as to what the missing library (or libraries) it might be?
> 
> despite the directory name, your libatlas.a binary was obviously compiled
> with the g77 interface and the lapack with the intel interface.
> you can save a lot of effort by picking up a suitable binary from:
> http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#atlas
> these binaries have been specifically tuned with CPMD in mind.
> since you have a dual athlon machine, please note, that there are
> some issues with the athlon specific instructions, so you you are
> probably better off picking up the p3 binary (the performance
> difference should be quite small, since a p3 and an athlon are
> quite similar architectures as far as ATLAS is concerned).

No, I compiled the ATLAS libraries as well as the LAPACK libraries using 
the new IFC (see attached make.inc files).  I am very puzzled now.

I will download your binaries for the sake of expediency, but I should 
very much like to know what libraries are missing, or what went wrong. 
I checked over the log files for both the LAPACK and the ATLAS, and 
indeed, the new ifc was used.  Any thoughts would be most welcome.

Again, thank you very much, Axel, as always, your help is greatly 
appreciated!


Best Regards,
Carl
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