[Wien] Hardware for Wien2k ver. 19

[Gavin Abo]

What memory and hard drive(s) did you select?

- Getting more RAM should increase the capability of doing WIEN2k 
calculations (of structures with more atoms) [1], but you have to decide 
if the additional cost is attainable or worthwhile to you or not.

- SSD (solid state drive) as 1st hard drive I believe is preferred these 
days for the installation drive of Linux, WIEN2k, and for WIEN2k 
calculations (also is the recommendation given for Spartan'18 on its 
website [2]).  The flash memory of SSD is known to have faster data read 
than HDD (hard disk drive).  SSD is known to have slower data write than 
its own data read, but the data write might be faster or comparable to 
that of the HDD.  Look for drive having more buffer cache as this may be 
reducing that bottleneck of slower data write [3].  The flash of SSD 
breaks down over time [4], such that after many years you might notice 
capacity of the drive shrink as the memory storage cells fail. HDD does 
not have that problem since it uses a magnetic disk instead of flash 
cell.  However, the mechanical read/write head of HDD can sometimes 
break causing it to fail sooner than a SSD.  SSD tends to have lower 
capacity (higher cost per bit) than a HDD. Therefore, a low RPM HDD 
(e.g., 5,400 RPM) I would recommend as 2nd hard drive for data storage 
of completed WIEN2k calculation files.  If you decided to go with a HDD 
for the 1st hard drive, I suggest trying to get a higher performance 
high RPM HDD (e.g., 10,000 RPM) for that.

Does your 'other uses' require the "Nvidia Quadro RTX4000" or do you 
need it for its VGA support [5] for hooking up to your monitor?

The Dell website [6] lists the following for me:

AMD Single
Radeon Pro WX 7100, 8GB, 4DP (7X20T) Included in price
Radeon Pro WX 9100, 16GB, 6 mDP to DP adapter XX20T + $1,174.88

nVIDIA Single
Nvidia Quadro RTX4000, 8GB, 3DP, VirtualLink (XX20T) + $545.85
Nvidia Quadro RTX5000, 16GB, 4DP, VirtualLink (XX20T) + $1,529.22
Nvidia Quadro RTX6000, 24GB, 4DP, VirtualLink (XX20T) + $4,347.94
NVIDIA® Quadro® P2000, 5GB, 4 DP (7X20T) + $55.22
NVIDIA® Quadro® P4000, 8GB, 4 DP (7X20T) + $336.18

If you have or are getting a monitor with DisplayPort 1.4, the lower end 
"Radeon Pro WX 7100" [7] would likely work fine for WIEN2k and would 
save you $545.85.

I haven't noticed WIEN2k requiring much for graphics.  Usually, the 
modern lower end integrated graphics ports on personal computers have 
worked fine.  I haven't had to use higher end dedicated graphic cards 
like the Nvidia Quadro or Radeon Pro.

It's the visualization programs that you use for WIEN2k that you will 
likely want to look into.  For example, if you use VESTA, its manual [8] 
has:

Video RAM: 16 MB or more is desirable.
Video card: A graphics card capable of hardware acceleration of the 
OpenGL instruction set is recommended.
Display: A minimum resolution of 1024 x 768 pixels with ca. 65,000 
orca. 16.7 million colors.

Or are you getting the Nvidia Quadro RTX4000 because you plan to modify 
the WIEN2k code yourself to make it do calculations with CUDA [9]?  If 
so, the datasheet [5] shows 2304 CUDA cores. That looks significant 
compared to the NVIDIA Quadro P2000 having 1024 CUDA cores [10].


[1] http://susi.theochem.tuwien.ac.at/hard+soft/index.html
[2] https://www.wavefun.com/spartan
[3] 
https://superuser.com/questions/309613/do-solid-state-disks-ssds-have-a-buffer-cache
[4] https://www.ontrack.com/blog/2018/02/07/how-long-do-ssds-really-last/
[5] 
https://www.nvidia.com/content/dam/en-zz/Solutions/design-visualization/quadro-product-literature/quadro-rtx-4000-data-sheet-us-nvidia-830682-r6-web.pdf
[6] 
https://www.dell.com/en-us/work/shop/workstations-isv-certified-dell/precision-7920-tower/spd/precision-7920-workstation/xctopt7920us_3?configurationid=734ac6d8-8978-4b7d-8392-5ec7d1a1d1bd
[7] https://www.amd.com/en/products/professional-graphics/radeon-pro-wx-7100
[8] http://jp-minerals.org/vesta/archives/VESTA_Manual.pdf
[9] https://en.wikipedia.org/wiki/CUDA
[10] 
https://www.nvidia.com/content/dam/en-zz/Solutions/design-visualization/productspage/quadro/quadro-desktop/quadro-pascal-p2000-data-sheet-us-nvidia-704443-r2-web.pdf 



On 7/20/2019 10:55 AM, kklier wrote:
>
>   * Yes, I have SEARCHED the archives AND READ THE USERS GUIDE and the
>     FAQ pages, but I couldn't solve my problem that way.
>
> I am seeking a recommendation for suitability of a new multi-core 
> machine for medium-level calculations with Wien2k ver. 19.  I have the 
> following quote from Dell, herein abbreviated:
>
> *Precision 7920 Tower XCTO Base 210-AMRM*
>
> *Intel Xeon Gold 6130 2.1GHz, 3.7GHz Turbo, 16C, 10.4GT/s 3UPI, 22MB 
> Cache, HT (125W) DDR4-2666 338-BMDV*
>
> *CPU clip, assemble CPU with heatsink 575-BBPB*
>
> *Red Hat Enterprise Linux WS v7.5 with 1 YR RHN 634-BRFB *
>
> *Nvidia Quadro RTX4000, 8GB, 3DP, VirtualLink (XX20T) 490-BFHQ*
>
> **
>
> *Question 1*: Is the proposed choice of processor, 16 cores, and the 
> NVIDIA graphics card adequate for Wien2k ver. 19 calculations and 
> graphics?
>
> *Question 2*: Any suggestion for a more suitable configuration would 
> be highly appreciated.
>
> *Info:* Immediate application will be pressure AND temperature 
> dependent EOS to follow up on Thermodynamically Controlled 
> High-Pressure High-Temperature Synthesis of Crystalline Fluorinated 
> sp3-Carbon Networks by Klier and Landskron, J. Phys. Chem. C, 119, 
> 26086, 2015
>
> *Comment 1*: The proposed machine is intended for several other uses, 
> including of Linux Spartan18 Parallel Suite for molecular 
> calculations, hence the option 16C.
>
> *Comment 2*: No networking is intended – just stand-alone workstation.
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for 
> Windows 10
>
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