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

[Tiziano Müller]

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:

https://github.com/cp2k/cp2k/blob/5b641945b68ab1861fea87544a697b03403b4443/src/hfx_energy_potential.F#L1776-L1777

... while the target variable is an int8, the variables multiplied are 
int4, and get multiplied first as such before converted to int8:
https://gcc.godbolt.org/z/x4hYsb
If you have CP2K v8.1 you can try the attached patch and see whether it 
fixes the issue (only compile-tested so far).

Best,
Tiziano

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
www.chem.uzh.ch
tiziano... at chem.uzh.ch
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