Hi,<div><br /></div><div>I am using CP2K-2024.1 (git:96bff0e) installed via toolchain as</div><div><br /></div><div>./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<br /></div><div><br /></div><div>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.</div><div><br /></div><div>598 299.000000 0.299941422 330.589518254 -1104.202651786 -1103.888925173 6.335769739<br />599 299.500000 0.301541403 332.352985832 -1104.203091753 -1103.888929962 6.343083243<br />600 300.000000 0.304829862 335.977460517 -1104.206316541 -1103.888980814 6.294001573<br />601 300.500000 0.309924126 341.592257168 -1104.211543588 -1103.889060265 6.321073636<br />602 301.000000 0.316551623 348.896953508 -1104.217560779 -1103.889142976 5.964969439<br />603 301.500000 0.322822897 355.809028278 -1104.223085700 -1103.889206038 6.120740931<br />604 302.000000 0.327538416 361.006380378 -1104.227137720 -1103.889238373 5.925923496<br /></div><div><br /></div><div>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 </div><div><br /></div><div>77 38.500000 0.862684099 950.833395090 -1103.274695245 -1102.386378043 91.672277213<br />78 39.000000 0.881930821 972.046751741 -1103.282855444 -1102.374307902 90.513970271<br />79 39.500000 0.882748826 972.948340710 -1103.287092185 -1102.380456423 90.920328229<br />80 40.000000 0.896756672 988.387512978 -1103.287828468 -1102.367459596 91.310964988<br />81 40.500000 0.958453301 1056.388319792 -1103.284416570 -1102.302414268 90.900099128<br />82 41.000000 1.038365692 1144.466180877 -1103.270000131 -1102.208050576 91.362470460<br />83 41.500000 1.079534923 1189.842095377 -1103.244176025 -1102.140472954 91.729197830<br />84 42.000000 1.097126299 1209.230962278 -1103.212461950 -1102.090361488 90.937799281</div><div>85 42.500000 1.105902625 1218.904056354 -1103.178147196 -1102.046945536 90.644135027<br /> 86 43.000000 1.101998771 1214.601305186 -1103.141896114 -1102.013002638 90.902946438<br /></div><div><br /></div><div>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. </div><div><br /></div><div>The relevant section in the input files are :</div><div>DFT-D3</div><div><br /></div><div> &VDW_POTENTIAL<br /> POTENTIAL_TYPE PAIR_POTENTIAL<br /> &PAIR_POTENTIAL<br /> R_CUTOFF 1.0000000000000009E+01<br /> TYPE DFTD3(BJ)<br /> PARAMETER_FILE_NAME ./dftd3.dat<br /> REFERENCE_FUNCTIONAL revPBE<br /> CALCULATE_C9_TERM T<br /> REFERENCE_C9_TERM T<br /> LONG_RANGE_CORRECTION F<br /> &END PAIR_POTENTIAL<br /> &END VDW_POTENTIAL<br /></div><div><br /></div><div>DFT-D4</div><div><br /></div><div> &VDW_POTENTIAL<br /> POTENTIAL_TYPE PAIR_POTENTIAL<br /> &PAIR_POTENTIAL<br /> R_CUTOFF 1.0000000000000009E+01<br /> !TYPE DFTD3(BJ)<br /> TYPE DFTD4<br /> !PARAMETER_FILE_NAME ./dftd3.dat<br /> REFERENCE_FUNCTIONAL revPBE<br /> !CALCULATE_C9_TERM T<br /> !REFERENCE_C9_TERM T<br /> LONG_RANGE_CORRECTION F<br /> &END PAIR_POTENTIAL<br /> &END VDW_POTENTIAL<br /></div><div><br /></div><div>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?</div><div><br /></div><div>Best Regards,</div><div>Mayank</div><div><br /></div>
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