DFTB test running problem

boulf... at googlemail.com boulf... at googlemail.com
Tue Jun 10 15:23:13 UTC 2008


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:
#################
*
*** 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


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