H20-64 performance benchmark

[Victor K]

Hi,
 
I'm newbie to cp2k and I'm trying to get performance numbers from cp2k 
library. According to https://www.cp2k.org/performance page one of the 
usefull benchmarks for this should be H2O-64.inp, but I'm unalbe to run it 
even for 128 ranks without some evalation error. 
I use Intel MPI, cp2k 4.1,  and run benchmark like this:
mpirun -np 128 ../../../exe/Linux-x86-64-intel/cp2k.popt ./H2O-64.inp

Could you please  advice what I'm missing while launching?


Example output:

...

*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:94 *
*******************************************************************************


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

11 cp_fm_cholesky_decompose
10 make_basis_sm
9 reorthogonalize_vectors
8 wfi_extrapolate
7 scf_env_initial_rho_setup
6 init_scf_run
5 qs_energies
4 qs_forces
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
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