mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-29 14:45:38 +01:00
159 lines
7.0 KiB
ReStructuredText
159 lines
7.0 KiB
ReStructuredText
|
Benchmarks
|
||
|
|
==========
|
||
|
|
|
||
|
|
The determinant selection, MR-PT2 and diagonalization are parallelized with
|
||
|
|
distributed parallelism. Benchmarks for the [NH2-CH-NH2]+ molecule in the
|
||
|
|
aug-cc-pVDZ basis set are presented with up to 50 nodes (1800 cores) on
|
||
|
|
CALMIP's `Olympe`_ supercomputer, and 200 nodes (9600 cores) on GENCI's
|
||
|
|
`Irene`_ supercomputer. This represents an active space of 18 electrons
|
||
|
|
in 111 MOs.
|
||
|
|
|
||
|
|
- Nodes of Olympe have two Skylake sockets, 2x18 cores @ 2.3GHz.
|
||
|
|
- Nodes of Irene have two Skylake sockets, 2x24 cores @ 2.7GHz.
|
||
|
|
|
||
|
|
Convergence of the energy
|
||
|
|
-------------------------
|
||
|
|
|
||
|
|
.. figure:: /_static/cn3_energy.png
|
||
|
|
:alt: Convergence of the energy.
|
||
|
|
|
||
|
|
Convergence of the variational energy, with and without the PT2 correction.
|
||
|
|
Both energies converge to the (frozen core) FCI energy.
|
||
|
|
The plot is displayed for the ground state and for the 1st excited state.
|
||
|
|
|
||
|
|
|
||
|
|
Variational energy
|
||
|
|
^^^^^^^^^^^^^^^^^^
|
||
|
|
|
||
|
|
================ ================ ================ ===============
|
||
|
|
Number of dets Ground state Excited state Excitation (eV)
|
||
|
|
================ ================ ================ ===============
|
||
|
|
7 -149.489 186 -149.207 354 7.67
|
||
|
|
123 -149.536 265 -149.261 860 7.47
|
||
|
|
3 083 -149.685 606 -149.404 450 7.65
|
||
|
|
29 409 -149.826 151 -149.547 275 7.59
|
||
|
|
168 595 -149.900 352 -149.626 058 7.46
|
||
|
|
1 322 537 -149.946 655 -149.675 032 7.39
|
||
|
|
8 495 334 -149.972 032 -149.704 145 7.29
|
||
|
|
9 356 952 -149.973 375 -149.706 822 7.25
|
||
|
|
42 779 636 -149.987 370 -149.721 470 7.24
|
||
|
|
186 978 487 -149.998 582 -149.733 039 7.23
|
||
|
|
================ ================ ================ ===============
|
||
|
|
|
||
|
|
|
||
|
|
Variational energy + PT2 correction
|
||
|
|
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
|
||
|
|
|
||
|
|
================ ================ ================ ===============
|
||
|
|
Number of dets Ground state Excited state Excitation (eV)
|
||
|
|
================ ================ ================ ===============
|
||
|
|
7 -150.161 107 -149.904 883 6.97
|
||
|
|
123 -150.116 958 -149.849 465 7.28
|
||
|
|
3 083 -150.043 5(2) -149.780 8(2) 7.15
|
||
|
|
29 409 -150.022 2(2) -149.758 3(2) 7.18
|
||
|
|
168 595 -150.019 9(1) -149.754 5(1) 7.22
|
||
|
|
1 322 537 -150.017 89(7) -149.752 55(7) 7.22
|
||
|
|
8 495 334 -150.015 97(4) -149.750 87(5) 7.21
|
||
|
|
9 356 952 -150.015 89(3) -149.750 66(3) 7.22
|
||
|
|
42 959 496 -150.016 75(2) -149.751 88(2) 7.21
|
||
|
|
186 978 487 -150.017 51(2) -149.752 90(2) 7.20
|
||
|
|
================ ================ ================ ===============
|
||
|
|
|
||
|
|
|
||
|
|
Davidson's diagonalization
|
||
|
|
--------------------------
|
||
|
|
|
||
|
|
We present the parallel speedup curve, and the wall-clock time in seconds
|
||
|
|
required to compute one iteration for two wave functions measured on Olympe
|
||
|
|
and Irene.
|
||
|
|
|
||
|
|
.. figure:: /_static/speedup_davidson.png
|
||
|
|
:alt: Parallel speedup of Davidson's diagonalization.
|
||
|
|
|
||
|
|
Parallel speedup of Davidson's diagonalization measured on Olympe and Irene.
|
||
|
|
|
||
|
|
Olympe
|
||
|
|
^^^^^^
|
||
|
|
|
||
|
|
======================= ====================== =======================
|
||
|
|
Number of 36-core Nodes 9 356 952 determinants 42 959 496 determinants
|
||
|
|
======================= ====================== =======================
|
||
|
|
1 775.55 11 198.70
|
||
|
|
5 169.88 2 288.58
|
||
|
|
10 93.22 1 213.95
|
||
|
|
20 56.86 626.41
|
||
|
|
30 43.76 445.65
|
||
|
|
40 36.18 350.25
|
||
|
|
50 33.67 295.25
|
||
|
|
======================= ====================== =======================
|
||
|
|
|
||
|
|
|
||
|
|
Irene
|
||
|
|
^^^^^
|
||
|
|
|
||
|
|
======================= ====================== =======================
|
||
|
|
Number of 48-core Nodes 9 356 952 determinants 42 959 496 determinants
|
||
|
|
======================= ====================== =======================
|
||
|
|
1 572.98 9 154.30 *
|
||
|
|
10 72.55 922.07
|
||
|
|
25 38.88 412.34
|
||
|
|
50 27.95 241.35
|
||
|
|
75 27.54 183.63
|
||
|
|
100 27.86 165.68
|
||
|
|
150 28.14 134.05
|
||
|
|
200 27.77 134.64
|
||
|
|
======================= ====================== =======================
|
||
|
|
|
||
|
|
|
||
|
|
PT2 correction
|
||
|
|
--------------
|
||
|
|
|
||
|
|
We present the parallel speedup curve, and the wall-clock time in seconds
|
||
|
|
required to compute the PT2 correction for two wave functions measured on
|
||
|
|
Olympe and Irene.
|
||
|
|
|
||
|
|
|
||
|
|
.. figure:: /_static/speedup_pt2.png
|
||
|
|
:alt: Parallel speedup of the PT2 computation of the ground state.
|
||
|
|
|
||
|
|
Parallel speedup of the PT2 computation of the ground state measured
|
||
|
|
on Olympe and Irene.
|
||
|
|
|
||
|
|
|
||
|
|
Olympe
|
||
|
|
^^^^^^
|
||
|
|
|
||
|
|
======================= ====================== =======================
|
||
|
|
Number of 36-core Nodes Ground state (9.3M) Excited state (9.3M)
|
||
|
|
======================= ====================== =======================
|
||
|
|
1 7 883.74 9 829.19
|
||
|
|
5 1 629.06 2 022.36
|
||
|
|
10 832.89 1 029.91
|
||
|
|
20 440.76 537.37
|
||
|
|
30 303.31 378.69
|
||
|
|
40 246.12 296.31
|
||
|
|
50 201.84 241.55
|
||
|
|
======================= ====================== =======================
|
||
|
|
|
||
|
|
|
||
|
|
Irene
|
||
|
|
^^^^^
|
||
|
|
|
||
|
|
======================= ====================== ======================= ====================== =======================
|
||
|
|
Number of 48-core Nodes Ground state (9.3M) Excited state (9.3M) Ground state (42.9M) Excited state (42.9M)
|
||
|
|
======================= ====================== ======================= ====================== =======================
|
||
|
|
1 4 935.81 6 152.29 24 586.62 37 440.59
|
||
|
|
10 525.95 652.23 2 458.66 3 086.19
|
||
|
|
25 237.47 286.06 1 041.69 1 295.43
|
||
|
|
50 144.39 174.12 588.35 724.25
|
||
|
|
75 109.13 129.17 446.74 537.59
|
||
|
|
100 100.75 103.43 367.21 450.32
|
||
|
|
150 82.04 91.77 298.63 358.25
|
||
|
|
200 75.62 85.25 268.96 312.23
|
||
|
|
======================= ====================== ======================= ====================== =======================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|