Thank you very much for your data. I've put them on our website together
with our own I7-7820X (3.6 GHz) machines.
It shows impressively that for a single core job the cpu frequency is
important (15.4 vs. 23.5 sec with 4.7 vs. 3.6 GHz), while under full
load (8 cores - 6.4 vs. 6.1 sec !!!) the higher frequency does not help
at all since the memory bus speed determines the overall performance.
In a "throughput test" (many k-points) it is still the best to run 8
parallel jobs (for 8 k-points, with one thread) or 4 parallel jobs with
2 threads (OMP_NUM_THREADS=2), depending on the speed of your disk/NFS
system.
If anybody has one of the new 10th generation CPUs, it would be
interesting to see their performance.
Best regards
Peter Blaha
Am 18.04.2021 um 21:14 schrieb mp...@mrc-lmb.cam.ac.uk:
Hi, I ran serial benchmark after compiling with oneapi intel fortran.
The Eigen values are similar to the test cases, although there are
additional lines.
I'm still unsure if it is useful to run the parallel benchmark on a
single machine.
Intel Core i9-9900K (4.70 Ghz) ASUSTek PRIME Z390-P memory 32Gib 2 x
DIMM DDR4 Synchronous 2666 MHz in bank 0 and 2 (HMA82GU6JJR8N-VK).
ifort (IFORT) 2021.1 Beta 20201112
cc gcc (Debian 8.3.0-6) 8.3.0
cores time(s)
#N Wien21.1 Wien19.2
1 15.45 15.39
2 9.14 9.1
3 7.64
4 7.09 7.08
6 6.57
8 6.43 6.42
16 6.53 6.54
Wien2k 19.2
OMP_NUM_THREADS=1
15.234u 0.115s 0:15.39 99.6% 0+0k 704+37840io 3pf+0w
OMP_NUM_THREADS=2
17.708u 0.191s 0:09.10 196.5% 0+0k 0+37824io 0pf+0w
OMP_NUM_THREADS=4
27.267u 0.188s 0:07.08 387.5% 0+0k 0+37840io 0pf+0w
OMP_NUM_THREADS=8
48.819u 0.536s 0:06.42 768.5% 0+0k 0+37840io 0pf+0w
OMP_NUM_THREADS=16
56.134u 1.275s 0:06.54 877.6% 0+0k 0+37840io 0pf+0w
WIEN2k_21.1 (Release 14/4/2021)
serial benchmark test x lapw1, matrix size 3481
OMP_NUM_THREADS=1
15.230u 0.200s 0:15.45 99.8% 0+0k 0+37840io 0pf+0w
OMP_NUM_THREADS=2
17.746u 0.264s 0:09.14 196.9% 0+0k 0+37840io 0pf+0w
OMP_NUM_THREADS=3
22.057u 0.344s 0:07.64 293.0% 0+0k 0+37840io 0pf+0w
OMP_NUM_THREADS=4
27.145u 0.399s 0:07.09 388.2% 0+0k 0+37840io 0pf+0w
OMP_NUM_THREADS=6
37.519u 0.567s 0:06.57 579.4% 0+0k 0+37840io 0pf+0w
OMP_NUM_THREADS=8
49.004u 0.620s 0:06.43 771.6% 0+0k 0+37840io 0pf+0w
OMP_NUM_THREADS=10
50.762u 0.939s 0:06.49 796.4% 0+0k 0+37840io 0pf+0w
OMP_NUM_THREADS=12
53.143u 1.075s 0:06.54 828.8% 0+0k 0+37840io 0pf+0w
OMP_NUM_THREADS=16
55.914u 1.493s 0:06.53 879.0% 0+0k 0+37840io 0pf+0w
grep HORB *output1*
test_case.output1_10core: TIME HAMILT (CPU) = 7.6, HNS = 7.3,
HORB = 0.0, DIAG = 36.7, SYNC = 0.0
test_case.output1_10core: TIME HAMILT (WALL) = 0.8, HNS =
0.9, HORB = 0.0, DIAG = 4.7, SYNC = 0.0
test_case.output1_16core: TIME HAMILT (CPU) = 11.5, HNS =
8.9, HORB = 0.0, DIAG = 36.7, SYNC = 0.0
test_case.output1_16core: TIME HAMILT (WALL) = 0.8, HNS =
0.9, HORB = 0.0, DIAG = 4.7, SYNC = 0.0
test_case.output1_1core: TIME HAMILT (CPU) = 2.7, HNS = 1.6,
HORB = 0.0, DIAG = 11.0, SYNC = 0.0
test_case.output1_1core: TIME HAMILT (WALL) = 2.7, HNS =
1.6, HORB = 0.0, DIAG = 10.9, SYNC = 0.0
test_case.output1_2core: TIME HAMILT (CPU) = 2.8, HNS = 2.0,
HORB = 0.0, DIAG = 12.9, SYNC = 0.0
test_case.output1_2core: TIME HAMILT (WALL) = 1.4, HNS =
1.0, HORB = 0.0, DIAG = 6.5, SYNC = 0.0
test_case.output1_4core: TIME HAMILT (CPU) = 3.5, HNS = 3.4,
HORB = 0.0, DIAG = 20.3, SYNC = 0.0
test_case.output1_4core: TIME HAMILT (WALL) = 0.9, HNS =
0.9, HORB = 0.0, DIAG = 5.1, SYNC = 0.0
test_case.output1_8core: TIME HAMILT (CPU) = 5.5, HNS = 7.0,
HORB = 0.0, DIAG = 36.7, SYNC = 0.0
test_case.output1_8core: TIME HAMILT (WALL) = 0.7, HNS =
0.9, HORB = 0.0, DIAG = 4.7, SYNC = 0.0
Best wishes,
Mathew
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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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