[CP2K-user] [CP2K:14650] how could the RAM for ADMM be negative number

Tiziano Müller tiziano... at chem.uzh.ch
Thu Jan 28 16:08:54 UTC 2021

Hi Geng,

can you please tell us which version of CP2K you are using and possibly 
also submit an input file with which you can reproduce the issue?

But since that's quiet a number of ERIs (which seems a bit weird since 
you're using ADMM), my first guess is an integer overflow here:


... while the target variable is an int8, the variables multiplied are 
int4, and get multiplied first as such before converted to int8:
If you have CP2K v8.1 you can try the attached patch and see whether it 
fixes the issue (only compile-tested so far).


On 1/28/21 4:01 PM, Sun Geng wrote:
> Dear CP2K users,
> I am running jobs with CP2K/ADMM method, in which the CP2k prints the 
> following lines:
>    HFX_MEM_INFO| Number of cart. primitive ERI's calculated:      
>   52451602395221
>    HFX_MEM_INFO| Number of sph. ERI's calculated:                  
>   2343013195064
>    HFX_MEM_INFO| Number of sph. ERI's stored in-core:              
>   2247108266900
>    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]:              
>    -449594
>    HFX_MEM_INFO| Whereof max-vals [MiB]:                                
>      17729
>    HFX_MEM_INFO| Total compression factor ERI's RAM:                    
>     -38.13
>    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]:                      
>       408
>    HFX_MEM_INFO| Size of buffers [MiB]:                                  
>        25
>    HFX_MEM_INFO| Number of periodic image cells considered:              
>        33
>    HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                
>     31121
> The total memory consumption ERI's RAM is a negative number.
> Why it is a negative number?
> How can I know the real RAM consumption in this job?
> Thank you very much in advance.
> Best
> Geng
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Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
tiziano... at chem.uzh.ch
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