[Wien] Wien2k 19.1 with linux+gfortran benchmarks

[Peter Blaha]

It is perfectly ok for your hardware.

The cpu time is not so important for you, what counts is the WALL-time 
(this is the time it really takes until it finishes).

You can see that Hamilt parallelizes fairly well (3.7 vs. 12.3 seconds / 
speedup factor 3.3), HNS is not so good (3.8 vs. 8.8 s / factor 2.3) and 
DIAG is worse (23.2 vs. 48.2 / factor 2.1).

Part of the reason that you can never see a factor of 4 is the slow 
memory access, so when 4 cores do some calculations, they have to wait 
sometimes for data from the memory.

On machines with more cores and a better memory bus, you will get other 
speed-ups, but basically no machine can use all cores with 100% 
efficiency because of this limited memory access.


On 12/12/19 1:07 PM, Hemza wrote:
> Hi everybody:
> I just finished updating my wien2k installation to 19.1 with openMP 
> support (linux (4.19.88), gfortran (9.2.0), openblas-lapack-openmp 
> (0.3.7), fftw3 (3.3.8), libxc (4.3.4)), and patches from 
> "https://github.com/gsabo/WIEN2k-Patches".
> I intend to use it for relatively small cases (less than 25 atoms/unit 
> cell). I run 'x lapw1' on the test_case.
> With OMP_NUM_THREAD=4 in bashrc:
> --------------------------
> $ x lapw1
> STOP  LAPW1 END
> 113.876u 2.097s 0:31.36 369.7%  0+0k 424+37840io 2pf+0w
> $ grep HORB *output1*
> test_case.output1:       TIME HAMILT (CPU)  =    13.5, HNS =    12.6, 
> HORB =     0.0, DIAG =    87.3, SYNC =     0.0
> test_case.output1:       TIME HAMILT (WALL) =     3.7, HNS =     3.8, 
> HORB =     0.0, DIAG =    23.2, SYNC =     0.0
> --------------------------
> 
> and with OMP_NUM_THREAD=1 , I got:
> -------------------------------------
> $ x lapw
> STOP  LAPW1 END
> 69.380u 0.339s 1:09.88 99.7%    0+0k 352+37848io 2pf+0w
> $ grep HORB *output1*
> test_case.output1:       TIME HAMILT (CPU)  =    12.0, HNS =     8.8, 
> HORB =     0.0, DIAG =    48.1, SYNC =     0.0
> test_case.output1:       TIME HAMILT (WALL) =    12.3, HNS =     8.8, 
> HORB =     0.0, DIAG =    48.2, SYNC =     0.0
> ------------------------------------
> I do not feel i really understand the output and I do not know if this 
> timing are good, so I eager to read your comments!
> 
> My machine ('inix -dm' output)
> ------------------------
> System:    Host: dojo Kernel: 4.19.88-1-lts x86_64 bits: 64 Desktop: i3 
> 4.17.1 Distro: Artix rolling
> Machine:   Type: Laptop System: ASUSTeK product: K53SD v: 1.0 serial: 
> <root required>
>             Mobo: ASUSTeK model: K53SD v: 1.0 serial: <root required> 
> BIOS: American Megatrends v: K53SD.202
>             date: 11/02/2011
> Battery:   ID-1: BAT0 charge: 33.8 Wh condition: 33.8/59.4 Wh (57%)
> Memory:    RAM: total: 7.57 GiB used: 4.84 GiB (63.9%)
>             RAM Report: permissions: Unable to run dmidecode. Are you root?
> CPU:       Quad Core: Intel Core i7-2670QM type: MT MCP speed: 849 MHz 
> min/max: 800/3100 MHz
> Graphics:  Device-1: Intel 2nd Generation Core Processor Family 
> Integrated Graphics driver: i915 v: kernel
>             Device-2: NVIDIA GF119M [GeForce 610M] driver: nouveau v: 
> kernel
>             Display: x11 server: X.org 1.20.6 driver: intel,nouveau 
> unloaded: fbdev,modesetting,vesa
>             resolution: <xdpyinfo missing>
>             Message: Unable to show advanced data. Required tool glxinfo 
> missing.
> Network:   Device-1: Intel Centrino Wireless-N 100 driver: iwlwifi
>             Device-2: Qualcomm Atheros AR8151 v2.0 Gigabit Ethernet 
> driver: atl1c
> Drives:    Local Storage: total: 2.05 TiB used: 1.45 TiB (70.8%)
> Info:      Processes: 300 Uptime: 1d 1h 46m Shell: bash inxi: 3.0.26
> -------------------------
> 
> regards
> 
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> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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