[CP2K-user] [CP2K:20671] Re: LiCl is running slower than KCl

[Hung Nguyen]

Dear Frederick,

I am using TZVP basis set. I am also applying ADMM.
I attached input files I am using.
Best,

Hung

On Monday, September 9, 2024 at 10:52:26 AM UTC-5 Frederick Stein wrote:

> 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
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/4911945f-e0c0-41ef-86d5-3367895b3599n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240909/02ce189f/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: SP-KCl-12480.inp
Type: chemical/x-gamess-input
Size: 2501 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240909/02ce189f/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: SP-LiCl-11026.inp
Type: chemical/x-gamess-input
Size: 2481 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240909/02ce189f/attachment-0001.inp>