[CP2K:7393] OR eigensolver+BFGS geo_optimizer error

Iain Bethune ibet... at epcc.ed.ac.uk
Tue Feb 2 13:07:03 CET 2016


Dear ER,

Firstly, you might want to consider upgrading to a more recent version of CP2K (for performance, features and bug-fixes).

Second, some hints that might help resolve your problem can be found at https://www.cp2k.org/faq:cholesky_decomp_failed

Cheers

- Iain

--

Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
Twitter: @IainBethune @PrimeGrid @CP2Kproject
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> On 2 Feb 2016, at 12:01, eft rsd <rashe... at gmail.com> wrote:
> 
> Hi all,
> 
> I've been using the OT[CP2K(2.4)] eigensolver successfully for calculating energies for quite large systems (60-70 atoms) and now I need to find the optimized geometry using BFGS with OT (attached 3.inp). But I get the following error message:
> 
> 
>   
>  *************************************************************************
>  *** 20:24:42 ERRORL2 in cp_dbcsr_cholesky:cp_dbcsr_cholesky_decompose ***
>  *** processor 0  :: err=-300 condition FAILED at line 123             ***
>  *************************************************************************
> 
> 
>  ===== Routine Calling Stack ===== 
> 
>            13 cp_dbcsr_cholesky_decompose
>            12 qs_ot_get_derivative
>            11 ot_mini
>            10 ot_scf_mini
>             9 qs_scf_loop_do_ot
>             8 scf_env_do_scf_inner_loop
>             7 scf_env_do_scf
>             6 qs_energies_scf
>             5 qs_forces
>             4 cp_eval_at
>             3 geoopt_bfgs
>             2 cp_geo_opt
>             1 CP2K
> 
> 
> However, when I constrain all atoms in the large system I do not get this error and the calculations go OK.  Changing the solver to Digonalization proceeds on successfully (attached 1.inp), but I would like to use OT throughout for its fast performance. I tested the combination OT+BFGS for the small system of H2O (attached 2.inp), with and without pinning the atoms, and that worked fine: so why doesn't work for the large system? Please help me figure out where the problem lies. 
> 
> Thanks,
> ER
> 
> 
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> <1.inp><2.inp><3.inp>


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