[CPMD-list] cpmd-3.5.2 & ifc-6.0.1

[Axel Kohlmeyer]

On Thu, 05 Dec 2002 13:03:34 +0100  Kai Reichert wrote:

> Dear All,
> 
> 
> I'm not able to compile CPMD.
> 
> As I own an Intel Fortran Compiler I issue the following command :
> 
> Configure PC-IFC > Makefile
> 
> 
> I can then compile CPMD, but in the last linking stage I get dozens of 
> undefined references.
> 
> 
> I tried to compile ATLAS on my own.
> But that did not work :-(
> 
> In the newsgroups I found the hint, I should compile ATLAS also with 
> ifc, instead of g77.

you could also try 'g77 -fno-second-underscore' atlas. 

> 
> Thats solve a lot of my undefined references, but it seems, that the 
> liblapack library of ATLAS is insufficient ?
> 
> I tried to compile the whole LAPACK distribution, but I failed. With my 
> ifc, the compile process run in an infinite loop :-(

try compiling lapack with 'g77 -fno-second-underscore' and then
link first atlas then your lapack and then (but only if you need it)
-lg2c (you'll find the directory for the -L option with 
'g77 -print-libgcc-file-name'. the speed for anything else than
DGEMM/DGEMV (which is in atlas) does not really matter for cpmd.

also compiling lapack with ifc but without optimization (-O0)
is something you can try.

as a last chance, you can ditch atlas completely an use the
intel math kernel library (should be roughly as fast as atlas,
depending on problem size).

NOTE: the order of the -L and -l arguments _does_ matter.

alternatively, i can offer you that i build a combined atlas/lapack
for your platform (as i described to you in a previous, private email),
but for that i need EXCLUSIVE access to a maschine of your architecture 
and a little bit of time (the complete atlas tuning run takes some time
as do the manual library reassembly and the testing of the executables).

to the cpmd.org maintainer(s): since building of cpmd on linux seems to
be a recurring problem, how about putting a selection of precompiled
executables (statically linked) into the contrib section?

that would probably help a lot of people to get started and they don't
have to fight with compilers and input file syntax at the same time.
i can contribute binaries optimized for amd athlon xp (usable on thunderbird
and later) cpus for that.

cheers,
	axel kohlmeyer.
> 
> I would really appreciate if someone could give detailed instructions on 
> how to compile CPMD and all its required libraries on a standard redhat 
> 7.3 linux system.
> 
> 
> Regards,
> 
>    Kai Reichert
> 
> 
> -----------------------------------------------
> University of Dortmund
> Department of Chemical Engineering
> Campus Nord, Building G II, 5th floor
> Chair of Thermodynamics
> 
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> CPMD-list at cpmd.org
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> 

--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.