[CP2K-user] [CP2K:20670] Re: LiCl is running slower than KCl

[Frederick Stein]

Dear Hung,
What basis sets are you using? Do you apply ADMM?
Best,
Frederick

Hung Nguyen schrieb am Montag, 9. September 2024 um 17:47:00 UTC+2:

> Dear CP2K community,
>
> I am running PBE0-D3 (50% HFX exchange) on several molten salt systems and 
> I found that LiCl system is running much slower than KCl (I used identical 
> input files for them, except coordinate-related information).
> The following is HFX information the log file reports:
> For LiCl:
>
>   HFX_INFO| Replica ID:                                                    
>     1
>
>   HFX_INFO| FRACTION:                                               
> 0.5000000000
>
>   HFX_INFO| Interaction Potential:                                     
> TRUNCATED
>
>   HFX_INFO| Cutoff Radius [angstrom]:                               
> 6.0000000000
>
>   HFX_INFO| EPS_SCHWARZ:                                                 
> 1.0E-06
>
>   HFX_INFO| EPS_SCHWARZ_FORCES                                           
> 1.0E-06
>
>   HFX_INFO| EPS_STORAGE_SCALING:                                         
> 1.0E+00
>
>   HFX_INFO| NBINS:                                                        
>     64
>
>   HFX_INFO| BLOCK_SIZE:                                                    
>     4
>
>   HFX_INFO| NUMBER_OF_SHELLS:                                             
>   AUTO
>
>   HFX_INFO| Number of periodic shells considered:                         
>     -1
>
>   HFX_INFO| Number of periodic cells considered:                          
>     27
>
>   HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                   
>   973
>
>   HFX_MEM_INFO| Number of cart. primitive ERI's calculated:        
> 1492589796730
>
>   HFX_MEM_INFO| Number of sph. ERI's calculated:                   
> 1180851126208
>
>   HFX_MEM_INFO| Number of sph. ERI's stored in-core:               
> 1180851126208
>
>   HFX_MEM_INFO| Number of sph. ERI's stored on disk:                       
>     0
>
>   HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                
>     0
>
>   HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                 
> 891545
>
>   HFX_MEM_INFO| Whereof max-vals [MiB]:                                    
> 30785
>
>   HFX_MEM_INFO| Total compression factor ERI's RAM:                        
> 10.11
>
>   HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                 
>     0
>
>   HFX_MEM_INFO| Total compression factor ERI's disk:                      
>   0.00
>
>   HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                         
>   372
>
>   HFX_MEM_INFO| Size of buffers [MiB]:                                    
>     78
>
>   HFX_MEM_INFO| Number of periodic image cells considered:                
>     27
>
>   HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                   
> 12886
>
> For KCl:
>
>   HFX_INFO| Replica ID:                                                  
>       1
>
>   HFX_INFO| FRACTION:                                               
> 0.5000000000
>
>   HFX_INFO| Interaction Potential:                                     
> TRUNCATED
>
>   HFX_INFO| Cutoff Radius [angstrom]:                               
> 6.0000000000
>
>   HFX_INFO| EPS_SCHWARZ:                                                 
> 1.0E-06
>
>   HFX_INFO| EPS_SCHWARZ_FORCES                                           
> 1.0E-06
>
>   HFX_INFO| EPS_STORAGE_SCALING:                                         
> 1.0E-01
>
>   HFX_INFO| NBINS:                                                        
>     64
>
>   HFX_INFO| BLOCK_SIZE:                                                  
>       4
>
>   HFX_INFO| NUMBER_OF_SHELLS:                                             
>   AUTO
>
>   HFX_INFO| Number of periodic shells considered:                         
>     -1
>
>   HFX_INFO| Number of periodic cells considered:                          
>     27
>
>   HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                  
>   1489
>
>   HFX_MEM_INFO| Number of cart. primitive ERI's calculated:         
> 986338569460
>
>   HFX_MEM_INFO| Number of sph. ERI's calculated:                    
> 678423895453
>
>   HFX_MEM_INFO| Number of sph. ERI's stored in-core:                
> 500193908814
>
>   HFX_MEM_INFO| Number of sph. ERI's stored on disk:                     
>       0
>
>   HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:         
> 178229986639
>
>   HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                 
> 608162
>
>   HFX_MEM_INFO| Whereof max-vals [MiB]:                                   
>   6047
>
>   HFX_MEM_INFO| Total compression factor ERI's RAM:                       
>   6.27
>
>   HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:               
>       0
>
>   HFX_MEM_INFO| Total compression factor ERI's disk:                      
>   0.00
>
>   HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                       
>     396
>
>   HFX_MEM_INFO| Size of buffers [MiB]:                                    
>     90
>
>   HFX_MEM_INFO| Number of periodic image cells considered:                
>     27
>
>   HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                  
>   9582
>
> I would appreciate it if someone could help me to point out why LiCl is 
> running much slower KCl.
>
> Best,
>
> Hung
>

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