Hi<div>I forgot to mention that the D4 library allows for OpenMP parallelism. You can probably get</div><div>some speedups by running with 4 or 8 OpenMP threads.</div><div>regards</div><div>JH </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, August 13, 2024 at 9:41:23 AM UTC+2 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a href data-email-masked rel="nofollow">mayank...@gmail.com</a> <<a href data-email-masked rel="nofollow">mayank...@gmail.com</a>> 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 -- 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 <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. 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