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

[Andy Van Yperen-De Deyne]

Hi Nick Wilson,

I have the same problem when compiling with intel compiler and MKL
libraries... Did you find a solution for this problem?
When I compile with g95 everything seems to work (no
cp_fm_cholesky_decompose problem) but it is MUCH slower compared to
old versions compiled with intel.

sincerely,

Andy


On Mar 2, 11:39 am, Nick Wilson <Nichola... at uk.fujitsu.com>
wrote:
> 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