Still problems on Power4 "Regatta"

[jschmidt]

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