Hi,
I've run some benchmark with DFT using the "C_240 Buckyball" system as taken from previous benchmarks.
Calculation were run with NWChem version is 6.6.revision27746 on 4-to-32 nodes mounting two 16-core Intel Broadwell chips (2.1 GHz) and 64 GiB memory each (see FRAM).
Since the original 4 iteration job seems too short for the larger number of cores, I made the job heavier by changing the basis set to cc-pVDZ, the integration grid to "fine", and I run til convergence (87 iterations).
Here is the input file:
start c240
geometry units angstrom noautoz
symmetry c1
C -2.281342 4.587967 4.598389
C -2.163620 5.608307 3.610657
C -3.035400 5.630814 2.448380
C -2.598221 6.220490 1.216995
C -3.314468 5.983368 -0.007492
C -4.476868 4.028839 3.625458
C -4.205200 4.810272 2.468735
C -4.930496 4.563858 1.218552
C -4.491714 5.125992 0.012085
C -3.447052 3.781830 4.620193
C 0.158890 4.818054 5.102020
C 0.181076 5.961777 4.279022
C -0.947586 6.359512 3.557632
C -1.093765 4.176498 5.349075
C -2.306000 2.143768 6.094131
C -1.128693 2.963745 6.079330
C -3.478760 2.552400 5.362061
C -5.606659 3.143860 3.598740
C -4.514542 1.590210 5.133850
C -5.613495 1.966141 4.312393
C 2.575500 4.476532 4.583984
C 2.492889 5.511398 3.581207
C 3.308090 5.489700 2.422394
C 2.847504 6.086060 1.169830
C 3.512115 5.847488 -0.032288
C 1.295074 6.313600 3.553452
C 1.413100 4.120712 5.337097
C -5.046661 -0.794907 4.618820
C -5.996689 -0.366486 3.621780
C -6.281952 -1.177551 2.471466
C -6.721237 -0.573166 1.231200
C -6.721115 -1.326370 0.017288
C -6.335770 1.023224 3.591690
C -4.304977 0.188828 5.360260
C -3.139084 -0.212646 6.100311
C 0.081879 1.156265 7.191818
C -1.038132 0.381668 7.199600
C -2.242004 0.793808 6.564178
C 0.127670 2.411163 6.554962
C 1.376022 2.901947 6.075867
C 3.720000 3.613846 4.564987
C 4.715469 3.818283 3.572525
C 4.463913 4.636276 2.403183
C 5.154221 4.405411 1.174545
C 4.703796 5.001190 -0.053680
C -1.432159 -1.956421 6.577133
C -0.670486 -0.942596 7.229706
C -2.747894 -1.603119 6.094482
C -3.478989 -2.567642 5.369919
C -4.653976 -2.161926 4.614151
C -5.197128 -3.049683 3.633484
C -5.866226 -2.544052 2.466766
C -5.855911 -3.303268 1.231827
C -6.267044 -2.707489 0.017838
C 3.690735 2.376968 5.327179
C 2.543076 2.028885 6.067291
C 2.407074 0.684982 6.557129
C 1.191437 0.332932 7.221466
C 0.735352 -0.992142 7.238327
C 5.815781 2.895920 3.521881
C 5.106384 -1.031204 4.567413
C 6.064880 -0.636398 3.567581
C 6.291779 -1.429077 2.410324
C 6.709442 -0.811920 1.156600
C 6.670029 -1.524933 -0.042038
C 6.465179 0.748276 3.528030
C 5.785538 1.705963 4.250702
C 4.698105 1.373444 5.076614
C -2.921341 -5.753769 3.571700
C -1.487717 -5.855667 3.604904
C -0.814056 -6.373337 2.439957
C -1.521591 -6.589935 1.212067
C -0.815628 -6.809708 -0.011185
C -0.792786 -5.097672 4.590271
C -1.485077 -4.082718 5.352325
C -2.900360 -3.862656 5.117722
C -3.587784 -4.775269 4.304123
C -4.712662 -4.402771 3.588531
C 3.444565 -2.729233 5.321991
C 4.630356 -2.377792 4.561539
C 4.410477 -0.023636 5.322876
C 3.247955 -0.368011 6.066437
C 2.762085 -1.735260 6.064392
C 1.442551 -2.028824 6.561111
C 0.640442 -5.132553 4.589569
C 1.380905 -4.153290 5.334854
C 0.702087 -3.152420 6.076965
C -0.757339 -3.118744 6.084885
C 2.800186 -3.994095 5.084030
C 3.450073 -4.936371 4.267776
C 1.306732 -5.928940 3.596436
C 0.622620 -6.397705 2.441010
C 1.336914 -6.618240 1.192703
C 0.644928 -6.807007 -0.008987
C 2.748398 -5.885086 3.554871
C 5.132614 -3.274719 3.574570
C 5.831253 -2.789703 2.405655
C 5.815720 -3.527924 1.179398
C 6.233582 -2.920303 -0.049622
C 4.591705 -4.604752 3.537811
C -0.536224 6.964478 2.354218
C 0.865067 6.926071 2.338135
C -1.295303 6.826416 1.124420
C -0.615600 6.915833 -0.126144
C 1.558655 6.737503 1.117233
C 0.841339 6.865524 -0.143723
C -6.798706 1.610200 2.390091
C -6.335495 2.932495 2.383636
C -6.904129 0.850052 1.160095
C -6.788712 1.533768 -0.095245
C -5.947433 3.545502 1.160583
C -6.294678 2.900757 -0.100662
C -3.622513 -6.001526 2.374680
C -4.738495 -5.151596 2.377151
C -2.937469 -6.324844 1.140594
C -3.552536 -5.997055 -0.107941
C -5.204193 -4.585709 1.156250
C -4.703308 -5.107895 -0.102310
C 4.608597 -5.347473 2.340088
C 3.449066 -6.142365 2.339508
C 5.127106 -4.795273 1.103149
C 4.622421 -5.273941 -0.141754
C 2.765274 -6.401215 1.122559
C 3.411179 -6.087860 -0.141541
C 6.517166 2.688507 2.318253
C 6.914017 1.340561 2.308716
C 6.145111 3.358047 1.084030
C 6.432526 2.735504 -0.162582
C 6.938019 0.615250 1.091568
C 6.828200 1.329849 -0.172058
C -3.455124 6.047440 -2.451965
C -4.575836 5.227280 -2.436646
C -5.061386 4.679428 -1.252472
C -2.749603 6.367615 -1.258362
C -2.818665 5.899277 -3.670929
C -4.682037 4.552826 -3.662720
C -3.557434 4.928391 -4.437302
C -6.875809 -1.431961 -2.431549
C -6.450317 -2.769424 -2.431427
C -6.032990 -3.397964 -1.228561
C -6.935455 -0.663528 -1.239548
C -6.525100 -0.876144 -3.653915
C -5.825485 -3.088028 -3.681732
C -5.831146 -1.887300 -4.433945
C -4.470474 -4.850616 -2.595810
C -3.319061 -5.720184 -2.600555
C -2.856995 -6.265854 -1.341095
C -5.131378 -4.527283 -1.323456
C -4.724380 -4.049622 -3.767029
C -2.440353 -5.731857 -3.768417
C -2.518555 -4.706360 -4.785233
C -5.970993 2.737595 -2.592667
C -6.449493 1.380569 -2.590363
C -6.835892 0.779312 -1.326202
C -5.871643 3.476044 -1.321472
C -5.271408 3.216843 -3.755997
C -6.182053 0.535034 -3.755081
C -5.221054 0.920914 -4.770538
C -0.758102 -6.964478 -2.451019
C 0.634155 -6.960739 -2.449203
C 1.354126 -6.790009 -1.273132
C -1.506546 -6.797913 -1.257187
C -1.195190 -6.487274 -3.668304
C 1.110840 -6.501007 -3.681808
C -0.027176 -6.147339 -4.447739
C 3.231964 -5.782028 -2.632065
C 4.421875 -4.962708 -2.636581
C 5.087051 -4.695862 -1.381500
C 2.724915 -6.302368 -1.353958
C 2.381287 -5.770859 -3.790039
C 4.692673 -4.129578 -3.808746
C 3.686279 -3.887543 -4.820602
C 6.384476 -2.905212 -2.490494
C 6.796951 -1.574600 -2.483414
C 6.858002 -0.841080 -1.309036
C 6.007751 -3.571213 -1.293045
C 5.791473 -3.173447 -3.706619
C 6.494781 -0.978134 -3.711731
C 5.813843 -1.952667 -4.479752
C 6.461014 1.259033 -2.656418
C 6.053055 2.645905 -2.653214
C 6.019531 3.360825 -1.400421
C 6.810013 0.614716 -1.381439
C 6.184235 0.455078 -3.811142
C 5.340179 3.162537 -3.820908
C 4.794952 2.279282 -4.829605
C 4.723389 5.161072 -2.496597
C 3.589966 5.971695 -2.479370
C 2.916763 6.250793 -1.298065
C 5.244339 4.590652 -1.300858
C 4.780960 4.508865 -3.714584
C 2.919205 5.865829 -3.707947
C 3.627640 4.910385 -4.482025
C 0.787903 6.515564 -2.633316
C -0.655273 6.543564 -2.619644
C -1.343689 6.722824 -1.360596
C 1.515320 6.646866 -1.359940
C 1.461395 6.007904 -3.796570
C -1.371109 6.021347 -3.783722
C -0.704391 5.234131 -4.799683
C 1.487015 4.197433 -5.560700
C 0.756012 5.231171 -4.814621
C 2.926880 3.972763 -5.329819
C 3.573654 2.674271 -5.569458
C 4.482239 -0.138321 -5.570816
C 5.236160 0.883300 -4.833100
C 4.712509 -1.580353 -5.330139
C 3.683426 -2.602142 -5.565200
C 1.292618 -4.333145 -5.553802
C 2.497345 -4.739594 -4.817734
C -0.008987 -4.988220 -5.303207
C -1.296432 -4.318054 -5.533035
C -3.681946 -2.577438 -5.526932
C -3.698471 -3.843857 -4.785553
C -4.711990 -1.546844 -5.282089
C -4.470688 -0.119995 -5.515869
C -3.550995 2.677689 -5.525055
C -4.759735 2.304413 -4.776276
C -2.889908 3.974976 -5.290649
C -1.459198 4.191818 -5.537811
C 1.459061 1.973221 -6.689713
C 0.746200 3.175430 -6.259521
C 2.828247 1.664368 -6.269196
C 0.689056 0.909729 -7.219086
C 2.366074 -0.804565 -6.693527
C 3.286438 0.249863 -6.271927
C 2.495361 -2.204208 -6.265991
C 1.117661 -0.401016 -7.221893
C 0.006531 -2.522263 -6.676620
C 1.293411 -3.075928 -6.260117
C -1.283264 -3.069443 -6.239258
C 0.004333 -1.212753 -7.212982
C -2.355179 -0.806305 -6.659775
C -2.483887 -2.196000 -6.233673
C -3.276642 0.249542 -6.226471
C -1.111603 -0.404495 -7.203903
C -1.455704 1.965561 -6.667694
C -2.816849 1.658600 -6.231796
C -0.737030 3.172806 -6.246613
C -0.688217 0.906082 -7.207108
end
basis
#cc-pVDZ EMSL Basis Set Exchange Library
#BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
C S
6665.0000000 0.0006920 -0.0001460
1000.0000000 0.0053290 -0.0011540
228.0000000 0.0270770 -0.0057250
64.7100000 0.1017180 -0.0233120
21.0600000 0.2747400 -0.0639550
7.4950000 0.4485640 -0.1499810
2.7970000 0.2850740 -0.1272620
0.5215000 0.0152040 0.5445290
C S
0.1596000 1.0000000
C P
9.4390000 0.0381090
2.0020000 0.2094800
0.5456000 0.5085570
C P
0.1517000 1.0000000
C D
0.5500000 1.0000000
end
dft
xc pbe0
grid fine
direct
iterations 100
print "dft timings"
end
MEMORY total 1800 mb
task dft energy ignore
Here are the results:
#nodes #cores walltime speedup efficiency
4 128 34926.0 - -
8 256 18645.8 1.87 94%
12 384 12699.4 2.75 92%
16 512 9756.2 3.58 89%
20 640 7917.9 4.41 88%
24 768 6737.2 5.18 86%
28 896 5904.7 5.91 84%
32 1024 5278.6 6.62 83%
I hope these results are useful for comparison with other installations.
Of course, any comment from the NWChem community is very welcome!
Best regards,
Marco
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