tests/QS/benchmark/H2O-32.inp failure in cp_fm_cholesky:cp_fm_cholesky_decompose

[Nick Wilson]

Hi,

I'm trying to run the tests/QS/benchmark/H2O-32.inp input file but
it's failing in cp_fm_cholesky:cp_fm_cholesky_decompose.

The Linux-x86-64-intel.sopt config file below is for a Xeon Woodcrest
with Intel compiler 11.1.069 and MKL but I've also tried various
combinations of serial/parallel, compiler versions and options, blas
and fft and they all fail with the same error.

An old version of the CP2K source downloaded on 7th July last year
works OK.

Any help working out the problem would be appreciated.

Thanks,
Nick Wilson

==== Error message from  tests/QS/benchmark/H2O-32.inp ====

 ulimit -s unlimited
 ../../../exe/Linux-x86-64-intel/cp2k.sopt H2O-32.inp
... snip ...
 Extrapolation method: initial_guess
 *
 *** 09:56:44 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
processor  ***
 ***      0  err=-300  condition FAILED at line
92                          ***
 *

 ===== Routine Calling Stack =====

            9 cp_fm_cholesky_decompose
            8 make_basis_sm
            7 calculate_first_density_matrix
            6 scf_env_initial_rho_setup
            5 init_scf_run
            4 qs_energies_scf
            3 qs_forces
            2 qs_mol_dyn_low
            1 CP2K
 CP2K| condition FAILED at line 92
 CP2K| Abnormal program termination, stopped by process number 0
abort:


==== arch/Linux-x86-64-intel.sopt ====

CC       = cc
CPP      =

INTEL_MKL = /share/apps/intel/fce/11.1.069/mkl
INTEL_INC = $(INTEL_MKL)/include/fftw
INTEL_LIB = $(INTEL_MKL)/lib/em64t

FC = ifort
LD = ifort
AR = xiar -r

DFLAGS = -D__INTEL -D__FFTSG -D__FFTW3 -D__FFTMKL
CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -heap-arrays 64 -fpp -
free
LDFLAGS = $(FCFLAGS)
LIBS = -L$(INTEL_LIB) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -
lfftw3xf_intel

OBJECTS_ARCHITECTURE = machine_intel.o