[CP2K-user] [CP2K:20566] DFT-D4 issues
Johann Pototschnig
pototschnig.johann at gmail.com
Wed Aug 14 11:54:37 UTC 2024
As Juerg said it should be faster with less MPI processes, but more OpenMP
threads.
I have run your input with 96bff0e and get a non-divergent temperature, see
attached files.
77 38.500000 0.299839326 330.476990188
-1103.969230863 -1103.657189273 17.857932705
78 39.000000 0.307346340 338.751073029
-1103.977498885 -1103.657531080 18.164155295
79 39.500000 0.314567900 346.710533754
-1103.983238691 -1103.657830726 17.741509376
80 40.000000 0.317580114 350.030536001
-1103.986168791 -1103.658073710 18.011582585
81 40.500000 0.317927662 350.413597467
-1103.986493519 -1103.658253882 17.798200017
82 41.000000 0.316336645 348.660009515
-1103.984850934 -1103.658375196 18.344547175
83 41.500000 0.313430498 345.456911738
-1103.982150123 -1103.658446039 17.976945195
84 42.000000 0.310384529 342.099704129
-1103.979372481 -1103.658476537 17.793025376
85 42.500000 0.308448632 339.965996766
-1103.977407540 -1103.658479115 18.275814425
86 43.000000 0.307327612 338.730430643
-1103.976918117 -1103.658470852 18.830695687
87 43.500000 0.309050165 340.628994637
-1103.978149971 -1103.658471897 18.735918805
88 44.000000 0.311776515 343.633923974
-1103.980768492 -1103.658492562 18.843529105
89 44.500000 0.314976909 347.161335500
-1103.983874737 -1103.658524800 17.970038306
90 45.000000 0.318084374 350.586321635
-1103.986269644 -1103.658549288 17.953601286
91 45.500000 0.318574343 351.126356036
-1103.986913690 -1103.658546746 18.015417816
92 46.000000 0.317332281 349.757380146
-1103.985352951 -1103.658512315 17.927721675
93 46.500000 0.313819386 345.885535701
-1103.981876150 -1103.658460342 17.877082366
94 47.000000 0.309418485 341.034950355
-1103.977405356 -1103.658419075 17.874089465
95 47.500000 0.305410022 336.616901517
-1103.973131047 -1103.658418859 17.901049895
96 48.000000 0.302510382 333.420975189
-1103.970125214 -1103.658479706 17.981440485
97 48.500000 0.301197664 331.974123573
-1103.969074798 -1103.658605806 17.807046037
98 49.000000 0.302529523 333.442072165
-1103.970206549 -1103.658788096 17.922524827
99 49.500000 0.305364537 336.566768459
-1103.973353332 -1103.659013102 18.066427635
100 50.000000 0.309864212 341.526221524
-1103.978088370 -1103.659269171 18.189648336
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.
best, Johann
On Tuesday, August 13, 2024 at 10:02:33 AM UTC+2 jgh wrote:
> 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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