<div>As Juerg said it should be faster with less MPI processes, but more OpenMP threads. <br /></div><div><br /></div><div>I have run your input with 96bff0e and get a non-divergent temperature, see attached files. <br /></div><div><br /></div><div><br /></div><div> 77 38.500000 0.299839326 330.476990188 -1103.969230863 -1103.657189273 17.857932705<br /> 78 39.000000 0.307346340 338.751073029 -1103.977498885 -1103.657531080 18.164155295<br /> 79 39.500000 0.314567900 346.710533754 -1103.983238691 -1103.657830726 17.741509376<br /> 80 40.000000 0.317580114 350.030536001 -1103.986168791 -1103.658073710 18.011582585<br /> 81 40.500000 0.317927662 350.413597467 -1103.986493519 -1103.658253882 17.798200017<br /> 82 41.000000 0.316336645 348.660009515 -1103.984850934 -1103.658375196 18.344547175<br /> 83 41.500000 0.313430498 345.456911738 -1103.982150123 -1103.658446039 17.976945195<br /> 84 42.000000 0.310384529 342.099704129 -1103.979372481 -1103.658476537 17.793025376<br /> 85 42.500000 0.308448632 339.965996766 -1103.977407540 -1103.658479115 18.275814425<br /> 86 43.000000 0.307327612 338.730430643 -1103.976918117 -1103.658470852 18.830695687<br /> 87 43.500000 0.309050165 340.628994637 -1103.978149971 -1103.658471897 18.735918805<br /> 88 44.000000 0.311776515 343.633923974 -1103.980768492 -1103.658492562 18.843529105<br /> 89 44.500000 0.314976909 347.161335500 -1103.983874737 -1103.658524800 17.970038306<br /> 90 45.000000 0.318084374 350.586321635 -1103.986269644 -1103.658549288 17.953601286<br /> 91 45.500000 0.318574343 351.126356036 -1103.986913690 -1103.658546746 18.015417816<br /> 92 46.000000 0.317332281 349.757380146 -1103.985352951 -1103.658512315 17.927721675<br /> 93 46.500000 0.313819386 345.885535701 -1103.981876150 -1103.658460342 17.877082366<br /> 94 47.000000 0.309418485 341.034950355 -1103.977405356 -1103.658419075 17.874089465<br /> 95 47.500000 0.305410022 336.616901517 -1103.973131047 -1103.658418859 17.901049895<br /> 96 48.000000 0.302510382 333.420975189 -1103.970125214 -1103.658479706 17.981440485<br /> 97 48.500000 0.301197664 331.974123573 -1103.969074798 -1103.658605806 17.807046037<br /> 98 49.000000 0.302529523 333.442072165 -1103.970206549 -1103.658788096 17.922524827<br /> 99 49.500000 0.305364537 336.566768459 -1103.973353332 -1103.659013102 18.066427635<br /> 100 50.000000 0.309864212 341.526221524 -1103.978088370 -1103.659269171 18.189648336<br /></div><div><br /></div><div>I think you problem is that you compile your own gcc, but use openmpi and openblas from the system, a combination that is prone for errors. <br /></div><div><br /></div><div>best, Johann<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, August 13, 2024 at 10:02:33 AM UTC+2 jgh wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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<br><br></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:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi
<br>
<br>CP2K uses an external library for D4. Currently, this library is not running in parallel and the
<br>number of parameters that can be adjusted is minimal. You can change the cutoff radius (D4_CUTOFF)
<br>and the coordination cutoff D4_CN_CUTOFF for possible speedups.
<br>In the CP2K internal implementation for D3, there are some additional features used to speed up
<br>the calculation (besides parallelization), e.g. constant C6 terms for the 3-body terms (REFERENCE_C9_TERM).
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a rel="nofollow">mayank...@gmail.com</a> <<a rel="nofollow">mayank...@gmail.com</a>>
<br>Sent: Friday, August 9, 2024 6:17 PM
<br>To: cp2k
<br>Subject: [CP2K:20540] DFT-D4 issues
<br>
<br>Hi,
<br>
<br>I am using CP2K-2024.1 (git:96bff0e) installed via toolchain as
<br>
<br>./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>
<br>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.
<br>
<br>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>
<br>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
<br>
<br>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
<br>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>
<br>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.
<br>
<br>The relevant section in the input files are :
<br>DFT-D3
<br>
<br> &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>
<br>DFT-D4
<br>
<br> &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>
<br>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?
<br>
<br>Best Regards,
<br>Mayank
<br>
<br>
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