[CP2K:1097] DFTB test running problem

[Fawzi Mohamed]

On Jun 10, 2008, at 5:23 PM, boulf... at googlemail.com wrote:

>
> Hi everybody,
>
> the DFTB test h2o-32_4.inp ( located in cp2k/tests/DFTB/regtest-
> nonscc) is an MD run of a box of H2O molecules. Running the test is
> ok, but increasing the number of steps up to 500 with 0.2 fs timestep
> using NPT_F ensemble crashes with the following error:

likely the geometry is getting bad, because the simulation is not  
stable, regtests are not supposed to give correct results, but to  
quickly check that a given feature works.

Fawzi

> #################
> *
> *** 12:48:02 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
> processor ***
> *** 0 err=-300 condition FAILED at line 80 ***
> *
>
> ===== Routine Calling Stack =====
>
> 7 cp_fm_cholesky_decompose
> 6 init_scf_run
> 5 qs_energies
> 4 qs_forces
> 3 velocity_verlet
> 2 qs_mol_dyn_low
> 1 CP2K
> CP2K| condition FAILED at line 80
> CP2K| Abnormal program termination, stopped by process number 0
> #####################
>
> Does anybody have a clue about the reasons of this or how to fix the
> problem ????
>
> Thanks in advance.
>
> salah
>