[CPMD-list] Problems in the installation of CPMD-3.7.2 with IFC

[Axel Kohlmeyer]

>>> "APS" == Ari P Seitsonen <Ari> writes:

APS> Dear Alexander,

APS>   The libraries should be called "liblapack-ifc.a" etc.

dear alexander, dear ari,

true. but the whole linker command line is somewhat mixed up

[...]

>> 
>> mm_mdmain.o mm_coninp.o mm_cpmd_add_MM_forces_f77.o mm_cpmd_esp_charges_f77.o
>> mm_cpmd_ext_pot_f77.o vdwin.o vdw.o  sysdepend.o shmemory.o
>> -llapack-ifc -L. -lf77blas-ifc L. -latlas-ifc -Vaxlib

1.) -L. has to appear _before_ -llapack-ifc
    order matters A LOT with linker flags on linux machines
    (and most other *nix machines i know).
2.) -latlas-ifc has to appear before -llapack-ifc and -lblas-ifc.
    otherwise you will use the (horribly) slow BLAS/LAPACK calls
    versions from the reference implementation instead of the 
    optimized calls from the ATLAS library
3.) unless you have compiled the xLAMCH calls without optimization
    (as stated but well hidden in the LAPACK documentation) your
    libraries will frequently 'hang' or produce wrong results.

the best results can be achieved by compiling the lapack library
and the atlas library with 'g77 -fno-second-underscore' (best using g77
version 3.2 or later) and only compile xerbla.o and lsame.o
lsamen.o and the few other routines which need the fortran runtime 
with the intel compiler and then merge this lapack with the lapack part
of atlas. alternatively one can compile the whole lapack with g77,
delete xerbla.o lsame.o lsamen.o and add them as c-code. this will
produce a lapack/blas library that is independend from any fortran
runtime.

a discussion on how to compile and optimize cpmd on (x86) linux machines
as well as ready-to-use complete lapack/blas/atlas libraries that
are ifc _and_ pgi compatible can be found at:
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html

hope this helps,
     axel.
    

>> 
>> ld: cannot find -llapack-ifc
>> 
>> make: *** [cpmd.x] Error 1
>> 
>> 
>> What's wrong?  The Makefile is the following:


--

=======================================================================
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/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.