[CP2K-user] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions

[Vladimir Rybkin]

Dear all,

I have recently encountered a similar problem on Piz Daint. Hybrid ADMM 
calculation converged to a different value with OMP and without, with GPU 
acceleration. With OMP it often does not converge at all. And: this is only 
for CG SCF optimiser. DIIS is fine.

Yours,

Vladimir

среда, 29 апреля 2020 г., 16:47:18 UTC+2 пользователь Andres Ortega написал:
>
> Dear CP2K developers,
>
> I was wondering if you could help me with something, 
>
> I have used CP2K 5.1 and 6.1 for PBE0-TC-LRC calculations in the past.
> I have found that my Bandgap values are consistent in versions 5.1 and 6.1 
> in our local cluster.
>
> I did calculations with the versions 6.1 and 7.1 with Cuda in Piz Daint, 
> and I have found that my Bandgaps are around -0.25 eV different and the HF 
> energies (and total energies) are now different
> There is no difference using a restart wfn file or optimizing the SCF 
> cycle from the beginning. 
>
> 5.1 and 6.1
> (1) 
>    Overlap energy of the core charge distribution:               
> 0.00007052589464
>
>   Self energy of the core charge distribution:              
> -4822.08795661199383
>
>   Core Hamiltonian energy:                                   
> 1456.10019696034419
>
>   *Hartree energy:                                            
> 1951.78336227053728*
>
> *  Exchange-correlation energy:                               
> -433.84963055662922*
>
> *  Hartree-Fock Exchange energy:                              
> -127.87395151550244*
>
>   Dispersion energy:                                           
> -0.46932014114032
>
>      Total energy  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):        
>     -1976.397228950271256
>    HOMO - LUMO gap [eV] :    2.910486
>
> 6.1 and 7.1 with cuda 
>  (2)
>     Overlap energy of the core charge distribution:               
> 0.00007052589464
>
>   Self energy of the core charge distribution:              
> -4822.08795661199383
>
>   Core Hamiltonian energy:                                   
> 1456.47181019598679
>
>   *Hartree energy:                                            
> 1951.50352600623592*
>
> *  Exchange-correlation energy:                               
> -438.90435624956706*
>
> *  Hartree-Fock Exchange energy:                              
> -121.46009108451653*
>
>   Dispersion energy:                                           
> -0.46932014114033
>
>
>     Total energy *ENERGY*| Total FORCE_EVAL ( QS ) energy (a.u.):        
>     -1974.946317359100703
>   *HOMO* - LUMO gap [eV] :    2.747721
>
>
> best, 
>
> Andres Ortega
> LSMO EPFL
>
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