[CP2K:490] CP2K on Power5/AIX5.3

Teodoro Laino teodor... at gmail.com
Wed Dec 19 10:36:05 CET 2007

Ciao Toon,
I compiled on this kind of architecture:

                    |  Welcome to CASPUR PWR5!  |
                    |                    AIX 5.3ML4                |

<teo at pwr503 /data/afz/teo/CP2K_suite/cp2k>tools/get_arch_code

<teo at pwr503 /data/afz/teo/CP2K_suite/cp2k/arch>mpxlf95_r -qversion
IBM XL Fortran Enterprise Edition V10.1 for AIX
Version: 10.01.0000.0002

and this is the arch file that I'm using:
CC       = cc
CPP      = /usr/ccs/lib/cpp
FC       = mpxlf95_r -qsuffix=f=f90
LD       = mpxlf95_r
AR       = ar -r -X64
            -D__parallel -D__BLACS -D__SCALAPACK
FCFLAGS  = -O2 -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -qtune=pwr5
FCFLAGS2 = -O0 -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -qtune=pwr5
LDFLAGS  = $(FCFLAGS) -L/afs/caspur.it/user/s/simonem/LAPACK -L/usr/ 
local++/SCALAPACK/pwr5/ -bnoquiet\
            -bmaxdata:0x800000000  -bmaxstack:0x80000000
LIBS     = -lscalapack -lblacssmp -llapack_pwr5 -lpesslsmp -lesslsmp - 
lmass -lhm


pint_types.o: pint_types.F
         $(FC) -c $(FCFLAGS2) $<

That is exactly the one you can find in the repository with the name:


If you have a quick input file that shows this memory leak problem I  
can try to run it on the CASPUR machine and see
if there I can reproduce the same problem.

Let me know.

On 19 Dec 2007, at 10:23, Toon Verstraelen wrote:

> Hi All,
> We are trying to compile cp2k on our AIX Power5 cluster. Our  
> current compilation (a few
> days old) has a memory leak and we suspect that the problem is  
> caused by the
> lapack/blas/blacs/scalapack dependencies. We have compiled these  
> libraries manually,
> because apparently the essl (4.2) and pessl (3.2) libraries  
> implement only a subset of the
> standard lapack/blas/blacs/scalapack routines.
> Before we discuss all our makefiles over the mailing lists, I would  
> like to ask if someone
> has reliable instructions on how to compile the dependencies of  
> cp2k for this target?
> cheers,
> Toon
> >

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