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

[Sun Geng]

Dear Tiziano,
Thanks for your reply. 
I applied the patch to the CP2K code (v8.1), and now it can print a 
reasonable number for the RAM (below).
May I take the advantage to ask two additional questions regarding the RAM 
in HFX? Thank you very much in advance.
1) The line "  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:      
           540840" prints the total (including all MPI processors ) used 
memory, am I right?
2) Is there a way to estimate the required memory for the HFX module before 
running the CP2k program? I thought no because the memory is allocated 
dynamically according to the occupation matrix, but I would like to have a 
double-check.
Thanks again.
Best Regards,
Geng


  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:      
 32799680679415
  HFX_MEM_INFO| Number of sph. ERI's calculated:                  
 1498990881919
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                
683885389270
  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]:                
 540840
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                    
10475
  HFX_MEM_INFO| Total compression factor ERI's RAM:                        
 9.65
  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]:                    
7536


在2021年1月28日星期四 UTC-8 上午8:09:03<tiz... at chem.uzh.ch> 写道：

> 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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> > <
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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
> tiz... at chem.uzh.ch
>
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