[CPMD-list] compiling CPMD on Cray XD1

[Axel Kohlmeyer]

On 8/12/06, Ata Roudgar <aroudgar at sfu.ca> wrote:
> Dear Axel,

dear ata,

> Here is the config section of the Makefile that I used for Cray XD1.

thanks. unfortunately, i don't see anything unusual.
i don't have used a cray xd1 myself, but on other cray
machines, there is are wrapper scripts (cc and ftn) that
call the proper compilers with the adapted flags, perhaps
you should change the makefile as outlined below and
try that. don't forget to do a 'make clean' after changing
the makefile. please note, that this is currently a serial
compile and you probably want to compile a parallel
executable as well, but let's take it one step at a time...

> Thanks in advance and best wishes,
> Ata
>

FFLAGS = -r8 -pc=64 -fast

# ACML should be available and bundled with pgi compilers
# it is usually much faster.
LFLAGS = -lacml
# if it does not work, you can still try -llapack -lblas instead

[...]

CC = cc -O2
FC = ftn -c
LD = ftn

please let me know if that works.

cheers,
    axel.


-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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