[CPMD-list] CPMD compilation

[Axel Kohlmeyer]

On Sat, 10 Jan 2004, Christopher Baker wrote:

CB> Hi,
CB> 
CB> I am having a problem installing CPMD 3.7.2, and I was wondering if anyone might be able to help?
CB> 
CB> When trying to compile CPMD with IFC using the makefile configured for PC-IFC I received a lot of errors of the type "undefined reference to dcopy_" etc. From reading other posts I gathered that this was because Atlas also needed to be compiled using IFC. I then compiled Atlas with the following chages to the makefile:


well, you don't need atlas as such, you need lapack and blas, but atlas is 
a very fast implementation of blas and some parts of lapack. if you 
compile altas from scratch, you'll need to recompile the missing
parts from the lapack sources. look at the atlas documentation
on how to do this. alternatively you can download a 
matching 'one-size-fits-all' library binaries from 
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html


CB> 
CB> F77 = ifc
CB> F77FLAGS = -FI -w90 -w95 -cm -O3 -unroll
CB> FLINKER = $(F77)
CB> FLINKFLAGS = $(F77FLAGS)

^^^^^^
that does not help. you need to modify the
LFLAGS makefile variable. e.g. this is what i am currently using 
for an amd athlon cpu and the intel fortran compiler v8.0:

FFLAGS = -c -r8 -O3 -pc64 -axiMK -tpp6  -unroll -cm -tune pn3 -w95
LFLAGS = -L. -latlas_athlon -Vaxlib -static $(QMMM_LIBS)
CFLAGS = -c -O2 -Wall
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC  
NOOPT_FLAG = 
CC = cc
FC = ifort 
LD = ifort 


hope this helps,
	axel.


CB> 
CB> However, when I again tried to compile CPMD, I still received the sam eerrors of the type "undefined reference to dcopy_" etc. If there is anyone who could tell me where I am going wrong I would be extremely grateful.
CB> 
CB> Thanks.
CB> 
CB> Chris Baker 
CB> 
CB> _______________________________________________
CB> CPMD-list mailing list
CB> CPMD-list at cpmd.org
CB> http://www.cpmd.org/mailman/listinfo/cpmd-list
CB> 
CB> 

-- 


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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/
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