[CP2K-user] [CP2K:20669] LiCl is running slower than KCl

[Hung Nguyen]

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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