[CPMD-list] installation of CPMD

[Axel Kohlmeyer]

On Mon, 26 Apr 2004, Xu Jing wrote:

XJ> Dear all,
XJ>  
XJ> I am a new for CPMD.3.7.2. The workstation is PIII, 2 CPU. I met
XJ> problems as follows;

[...]

XJ> Then make, error is:
XJ>  
XJ> ifc  -c -r8 -w90 -w95 -O3 -pc64 -axM -ip -tpp7  ./cpmd.f -o  ./cpmd.o
XJ> make: ifc: Command not found
XJ> make: *** [cpmd.o] Error 127
XJ>  
XJ> I think the first thing ifc maybe not install successfully. Secondly,
XJ> choosing PC-IFC may be not right.


dear xu jing,

to compile cpmd correctly on any platform you usually need
to revise the generated makefile and adapt it to your installation.
this is particularly the case for linux machines.

in your case, you need to have the intel fortran compiler (IFC) 
properly installed. if make complains about 'ifc' not found, you should
check you installation. for the intel compiler version 8 the executable
is named ifort, but ifc still exists as a compatibility wrapper.

if your machine really is a pentium-III you also need to change
the optimization flags, as your makefile tries to optimize for
a pentium-IV cpu.

also, most likely you need to adapt the setting for the BLAS/LAPACK
libraries. you can find 'cpmd compatible' libraries and some more tips 
to compile cpmd on linux machines under the URL:
<http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html>
you may also want to check out the mailing list archives, since 
compilation for cpmd on linux machines have occured before and you 
may already find the answers you need there.

good luck,
	axel kohlmeyer.



XJ>  
XJ> I am looking forward replying. Thanks.
XJ>  
XJ> Regards,
XJ> Xu Jing
XJ>  
XJ>  
XJ> 

-- 


=======================================================================
Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.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/
=======================================================================