[CP2K-user] [CP2K:20551] DFT-D4 issues

[jgh]

Hi
I forgot to mention that the D4 library allows for OpenMP parallelism. You 
can probably get
some speedups by running with 4 or 8 OpenMP threads.
regards
JH

On Tuesday, August 13, 2024 at 9:41:23 AM UTC+2 jgh wrote:

> Hi
>
> CP2K uses an external library for D4. Currently, this library is not 
> running in parallel and the
> number of parameters that can be adjusted is minimal. You can change the 
> cutoff radius (D4_CUTOFF)
> and the coordination cutoff D4_CN_CUTOFF for possible speedups.
> In the CP2K internal implementation for D3, there are some additional 
> features used to speed up
> the calculation (besides parallelization), e.g. constant C6 terms for the 
> 3-body terms (REFERENCE_C9_TERM).
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> mayank... at gmail.com <mayank... at gmail.com>
> Sent: Friday, August 9, 2024 6:17 PM
> To: cp2k
> Subject: [CP2K:20540] DFT-D4 issues
>
> Hi,
>
> I am using CP2K-2024.1 (git:96bff0e) installed via toolchain as
>
> ./install_cp2k_toolchain.sh --with-gcc=install --with-openmpi=system 
> --with-openblas=system --with-sirius=no --with-gsl=no --with-spfft=no 
> --with-spla=no --with-spglib=no --with-spla=no --with-dftd4=install
>
> I was testing the dft-d4 module in CP2K for DFT NVT BOMD of 64 water 
> molecules at 300K. The input file is a modified version of H2O-64.inp, 
> which is attached below. For reference, when using the GGA revPBE-D3(BJ) 
> functional, the simulation runs with no issues.
>
> 598 299.000000 0.299941422 330.589518254 -1104.202651786 -1103.888925173 
> 6.335769739
> 599 299.500000 0.301541403 332.352985832 -1104.203091753 -1103.888929962 
> 6.343083243
> 600 300.000000 0.304829862 335.977460517 -1104.206316541 -1103.888980814 
> 6.294001573
> 601 300.500000 0.309924126 341.592257168 -1104.211543588 -1103.889060265 
> 6.321073636
> 602 301.000000 0.316551623 348.896953508 -1104.217560779 -1103.889142976 
> 5.964969439
> 603 301.500000 0.322822897 355.809028278 -1104.223085700 -1103.889206038 
> 6.120740931
> 604 302.000000 0.327538416 361.006380378 -1104.227137720 -1103.889238373 
> 5.925923496
>
> The computation time per step here is ~6 sec on a 32-core Intel(R) Xeon(R) 
> Silver 4210. The temperature increase of ~60K is expected due to DFT 
> functional change. However if I switch to dft-d4, then
>
> 77 38.500000 0.862684099 950.833395090 -1103.274695245 -1102.386378043 
> 91.672277213
> 78 39.000000 0.881930821 972.046751741 -1103.282855444 -1102.374307902 
> 90.513970271
> 79 39.500000 0.882748826 972.948340710 -1103.287092185 -1102.380456423 
> 90.920328229
> 80 40.000000 0.896756672 988.387512978 -1103.287828468 -1102.367459596 
> 91.310964988
> 81 40.500000 0.958453301 1056.388319792 -1103.284416570 -1102.302414268 
> 90.900099128
> 82 41.000000 1.038365692 1144.466180877 -1103.270000131 -1102.208050576 
> 91.362470460
> 83 41.500000 1.079534923 1189.842095377 -1103.244176025 -1102.140472954 
> 91.729197830
> 84 42.000000 1.097126299 1209.230962278 -1103.212461950 -1102.090361488 
> 90.937799281
> 85 42.500000 1.105902625 1218.904056354 -1103.178147196 -1102.046945536 
> 90.644135027
> 86 43.000000 1.101998771 1214.601305186 -1103.141896114 -1102.013002638 
> 90.902946438
>
> I can notice the energy divergence and the computation time is stable at 
> around ~91 sec, which in my experience, is more than for the equivalent 
> revPBE0-D3(BJ) ADMM simulation.
>
> The relevant section in the input files are :
> DFT-D3
>
> &VDW_POTENTIAL
> POTENTIAL_TYPE PAIR_POTENTIAL
> &PAIR_POTENTIAL
> R_CUTOFF 1.0000000000000009E+01
> TYPE DFTD3(BJ)
> PARAMETER_FILE_NAME ./dftd3.dat
> REFERENCE_FUNCTIONAL revPBE
> CALCULATE_C9_TERM T
> REFERENCE_C9_TERM T
> LONG_RANGE_CORRECTION F
> &END PAIR_POTENTIAL
> &END VDW_POTENTIAL
>
> DFT-D4
>
> &VDW_POTENTIAL
> POTENTIAL_TYPE PAIR_POTENTIAL
> &PAIR_POTENTIAL
> R_CUTOFF 1.0000000000000009E+01
> !TYPE DFTD3(BJ)
> TYPE DFTD4
> !PARAMETER_FILE_NAME ./dftd3.dat
> REFERENCE_FUNCTIONAL revPBE
> !CALCULATE_C9_TERM T
> !REFERENCE_C9_TERM T
> LONG_RANGE_CORRECTION F
> &END PAIR_POTENTIAL
> &END VDW_POTENTIAL
>
> I haven't used DFT-D4 before, so I am not sure if I need to enter any 
> addtional parameters in the dispersion block. But the 15:1 computation time 
> ratio between dft-d4 and dft-d3bj suggest there is some issue in the 
> simulation setup. Can you suggest any relevant changes I need to make 
> resolve this situation?
>
> Best Regards,
> Mayank
>
>
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