[CP2K:390] Still problems on Power4 "Regatta"

[Matthias Krack]

Hello Jochen,

which compiler version do you use?
I observed strange runtime errors on Power4 systems (psi at RZG and
jump at FZJ) when using a CP2K version compiled with the AIX Fortran
compiler version 10.1 which is now the default on most Regatta systems.
If you are using version 10.1 (just check with "xlf95 -qversion") then I
would recommend to switch back to version 9.1 and to try this version
which seems to work fine, e.g. on psi at rzg you may use

module swap fortran/10.1 fortran/9.1

to switch back.

Here is my old arch file for cp2k.popt:

CC       = cc
CPP      = /usr/ccs/lib/cpp
FC       = mpxlf95_r -qsuffix=f=f90
LD       = mpxlf95_r
AR       = ar -r -X64
LIBPATH  = /afs/ipp/@sys/lib
DFLAGS   = -D__AIX -D__ESSL -D__FFTSG -D__FFTESSL\
           -D__parallel -D__BLACS -D__SCALAPACK
CPPFLAGS = -C $(DFLAGS) -P
FCFLAGS  = -O2 -q64 -qarch=pwr4 -qcache=auto -qmaxmem=-1 -qtune=pwr4
LDFLAGS  = $(FCFLAGS) -L$(LIBPATH) -bnoquiet\
           -bmaxdata:0x110000000 -bmaxstack:0x100000000
LIBS     = -lscalapack\
           $(LIBPATH)/blacs_MPI-POWER4-0.a\
           $(LIBPATH)/blacsF77init_MPI-POWER4-0.a\
           -llapack-essl -lessl -lmass -lhm

OBJECTS_ARCHITECTURE = machine_aix.o

Good luck,

Matthias

jschmidt wrote:
> Hi,
>
> I still have lots of trouble with cp2k on a Power4 machine
> ("Regatta"). I'm not quite sure which libraries I actually need. I
> compiled with the following arch-file:
>
> PERL     = perl
> CC       = cc
> CPP      = /usr/ccs/lib/cpp
> FC       = mpxlf95_r -qsuffix=f=f90
> LD       = mpxlf95_r
> AR       = ar -r
> DFLAGS   = -D__AIX -D__ESSL -D__FFTSG -D__FFTESSL\
>            -D__parallel -D__BLACS -D__SCALAPACK
> CPPFLAGS = -C $(DFLAGS) -P
> FCFLAGS  = -C -qarch=pwr4 -qflttrap=overflow:zerodivide:enable\
>            -qfullpath -qinitauto=FF -qnointlog -qnosave -qsigtrap -
> qtune=pwr4
> LDFLAGS  = $(FCFLAGS) -bnoquiet
> LIBS     = -L /afs/ipp/@sys/lib -lscalapack -lpesslsmp -lblacssmp\
>           /afs/ipp/@sys/lib/blacsF77init_MPI-POWER4-0.a -lblacssmp\
>            -llapack -lesslsmp -lmass -lhmd
>
> But at runtime I get this error:
>
>   Signal received: SIGTRAP - Trace trap
>     Signal generated for floating-point exception:
>       FP division by zero
>
>   Traceback:
>     Offset 0x00002b8c in procedure __cp_fm_diag_NMOD_cp_fm_syevx
>     Offset 0x00000acc in procedure __qs_scf_methods_NMOD_eigensolver
>     Offset 0x0000064c in procedure
> __qs_scf_NMOD_qs_scf_loop_do_general_diag
>     Offset 0x000018b4 in procedure __qs_scf_NMOD_scf_env_do_scf
>     Offset 0x00000c80 in procedure __qs_scf_NMOD_scf
>     Offset 0x000006c8 in procedure __qs_energy_NMOD_qs_energies
>     Offset 0x000058e8 in procedure __qs_force_NMOD_qs_forces
>     Offset 0x00000b54 in procedure
> __force_env_methods_NMOD_force_env_calc_energy_force
>     Offset 0x00001658 in procedure __md_run_NMOD_qs_mol_dyn_low
>     Offset 0x000000c8 in procedure __md_run_NMOD_qs_mol_dyn
>     Offset 0x00002ef8 in procedure __cp2k_runs_NMOD_cp2k_run
>     Offset 0x00000288 in procedure __cp2k_runs_NMOD_run_input
>     Offset 0x00002cf8 in procedure cp2k
>
> Should I link to other libraries?
> Any ideas?
>
> Jochen
>
>
> >
>