[CP2K:837] Re: CP2K in IBM PWR5 machinces

[LIANG Yunfeng]

Dear Axel,

Thank you very much. The system I am using is AIX 5.3. But I will try to
look at whether your input file and the old Linux-ppc5-xlf.sopt  are  fine
in my case...

Below  is a brief description:

Operating system:
AIX 5.3

Compilers:

IBM compilers: xlc, xlC (version 8.0)
xlf, f77, xlf90, f90, xlf95, f95 (version 10.1)

a full description is at the website:

http://www.westgrid.ca/resources_services/compute_facilities/cortex

Thank you again

Sincerely, Yunfeng


On Tue, Mar 18, 2008 at 10:26 AM, Axel <akoh... at gmail.com> wrote:

>
> dear yunfeng,
>
> i finally found a power5 machine running linux
> instead of AIX and managed to get a working
> serial executable. here the individual steps:
>
> download of lapack-lite-3.1.1.tar.gz from netlib
> and unpack into the cp2k directory.
> cd lapack-lite-3.1.1; cp INSTALL/make.inc.RS6K make.inc
> edit make.inc to get:
>
> FORTRAN = xlf -q64
> OPTS    = -O2 -qstrict -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -
> qtune=pwr5
> DRVOPTS = $(OPTS)
> NOOPT   =  -O0 -qarch=pwr5 -qmaxmem=-1 -qtune=pwr5
> LOADER  = xlf -q64
>
> make lib
>
> then i modified the matching arch file as follows (i'll send the
> whole file to teo later for updating the CVS so you only have
> to 'cvs update' to get it.):
>
> akohlmey/cp2k> cvs diff -u arch/Linux-ppc5-xlf.sopt
> Index: arch/Linux-ppc5-xlf.sopt
> ===================================================================
> RCS file: /cvsroot/cp2k/cp2k/arch/Linux-ppc5-xlf.sopt,v
> retrieving revision 1.2
> diff -u -r1.2 Linux-ppc5-xlf.sopt
> --- arch/Linux-ppc5-xlf.sopt    25 Oct 2007 08:42:00 -0000      1.2
> +++ arch/Linux-ppc5-xlf.sopt    18 Mar 2008 16:18:56 -0000
> @@ -1,13 +1,46 @@
>  CC       = gcc
> -CPP      = cpp
> -FC       = xlf95_r -qsuffix=f=f90
> +CPP      =
> +FC       = xlf95_r -qsuffix=f=F
>  LD       = xlf95_r
>  AR       = ar -r
> -DFLAGS   = -D__AIX -D__ESSL -D__FFTSG -D__FFTESSL
> +DFLAGS   = -WF,-D__AIX,-D__ESSL,-D__FFTSG,-D__FFTESSL
>  CPPFLAGS = -C $(DFLAGS) -P -traditional
> -FCFLAGS  = -O3 -qstrict -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -
> qtune=pwr5
> +FCFLAGS  = -O2 -qstrict -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -
> qtune=pwr5 $(DFLAGS)
> +FCFLAGS2 = -O0 -qstrict -q64 -qarch=pwr5 -qcache=auto -qmaxmem=-1 -
> qtune=pwr5 $(DFLAGS)
>  LDFLAGS  = $(FCFLAGS) -L/apps/lapack-3/64/lib
>
> -LIBS     = -llapack_ppc64 -lessl /opt/ibmcmp/xlmass/4.3/lib64/
> libmass_64.a
> +LIBS     =  $(HOME)/cp2k/lapack-lite-3.1.1/lapack_RS6K.a -lessl
> +CPPSHELL = -WF,-D__COMPILE_ARCH="\"$(ARCH)\"",-D__COMPILE_DATE="\"$
> (shell date)\"",-D__COMPILE_HOST="\"$(shell hostname)\"",-
> D__COMPILE_LASTCVS="\"$(shell tail -n1 $(SRCDIR)/CVS/Entries)\""
>
>  OBJECTS_ARCHITECTURE = machine_aix.o
> +
> +### To speed up compilation time ###
> +cp2k_runs.o: cp2k_runs.F
> +       $(FC) -c $(FCFLAGS2) $<
> +f77_interface.o: f77_interface.F
> +       $(FC) -c $(FCFLAGS2) $<
> +
> +md_run.o: md_run.F
> +       $(FC) -c $(FCFLAGS2) $<
> +
> +geo_opt.o: geo_opt.F
> +       $(FC) -c $(FCFLAGS2) $<
> +cp_lbfgs_optimizer_gopt.o: cp_lbfgs_optimizer_gopt.F
> +       $(FC) -c $(FCFLAGS2) $<
> +
> +qmmm_init.o: qmmm_init.F
> +       $(FC) -c $(FCFLAGS2) $<
> +
> +mc_ensembles.o: mc_ensembles.F
> +       $(FC) -c $(FCFLAGS2) $<
> +mc_types.o: mc_types.F
> +       $(FC) -c $(FCFLAGS2) $<
> +mc_moves.o: mc_moves.F
> +       $(FC) -c $(FCFLAGS2) $<
> +
> +pint_types.o: pint_types.F
> +       $(FC) -c $(FCFLAGS2) $<
> +
> +nddo_methods.o: nddo_methods.F
> +       $(FC) -c $(FCFLAGS2) $<
> +
>
> compilation went fine and the resulting executable
> works nicely after raising the stack size limit via
> ulimit -s unlimited  (in tcsh you need: limit statcksize unlimited).
>
> the machine has no MPI (well, it has but that is for compiling
> BG/L executables), but i'll try to get a parallel executable
> by compiling openmpi for myself (it is a nice and underutilized
> 4cpu node with 16GB memory....).
>
> hope this helps, more later...
>
> axel.
>
> >
>
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