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<p>What memory and hard drive(s) did you select? <br>
</p>
<p>- 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. <br>
</p>
<p>- 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.<br>
</p>
<p>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?<br>
</p>
<p>The Dell website [6] lists the following for me:<br>
</p>
<p>AMD Single<br>
Radeon Pro WX 7100, 8GB, 4DP (7X20T) Included in price<br>
Radeon Pro WX 9100, 16GB, 6 mDP to DP adapter XX20T + $1,174.88</p>
<p>nVIDIA Single<br>
Nvidia Quadro RTX4000, 8GB, 3DP, VirtualLink (XX20T) + $545.85<br>
Nvidia Quadro RTX5000, 16GB, 4DP, VirtualLink (XX20T) + $1,529.22<br>
Nvidia Quadro RTX6000, 24GB, 4DP, VirtualLink (XX20T) + $4,347.94<br>
NVIDIA® Quadro® P2000, 5GB, 4 DP (7X20T) + $55.22<br>
NVIDIA® Quadro® P4000, 8GB, 4 DP (7X20T) + $336.18<br>
</p>
<p>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.</p>
<p>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.<br>
</p>
<p>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:</p>
Video RAM: 16 MB or more is desirable.<br>
Video card: A graphics card capable of hardware acceleration of the
OpenGL instruction set is recommended.<br>
Display: A minimum resolution of 1024 x 768 pixels with ca. 65,000
orca. 16.7 million colors.<br>
<p>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].<br>
</p>
<p><br>
</p>
[1] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/hard+soft/index.html">http://susi.theochem.tuwien.ac.at/hard+soft/index.html</a><br>
[2] <a class="moz-txt-link-freetext" href="https://www.wavefun.com/spartan">https://www.wavefun.com/spartan</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://superuser.com/questions/309613/do-solid-state-disks-ssds-have-a-buffer-cache">https://superuser.com/questions/309613/do-solid-state-disks-ssds-have-a-buffer-cache</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.ontrack.com/blog/2018/02/07/how-long-do-ssds-really-last/">https://www.ontrack.com/blog/2018/02/07/how-long-do-ssds-really-last/</a><br>
[5]
<a class="moz-txt-link-freetext" href="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">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</a><br>
[6]
<a class="moz-txt-link-freetext" href="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">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</a><br>
[7]
<a class="moz-txt-link-freetext" href="https://www.amd.com/en/products/professional-graphics/radeon-pro-wx-7100">https://www.amd.com/en/products/professional-graphics/radeon-pro-wx-7100</a><br>
[8] <a class="moz-txt-link-freetext" href="http://jp-minerals.org/vesta/archives/VESTA_Manual.pdf">http://jp-minerals.org/vesta/archives/VESTA_Manual.pdf</a><br>
[9] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/CUDA">https://en.wikipedia.org/wiki/CUDA</a><br>
[10]
<a class="moz-txt-link-freetext" href="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">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</a>
<p><br>
</p>
<div class="moz-cite-prefix">On 7/20/2019 10:55 AM, kklier wrote:<br>
</div>
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<li class="MsoNormal"
style="color:black;mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;mso-list:l0
level1 lfo1"><span
style="font-size:12.0pt;font-family:"Helvetica",sans-serif">Yes,
I have SEARCHED the archives AND READ THE USERS GUIDE and
the FAQ pages, but I couldn't solve my problem that way.<o:p></o:p></span></li>
</ul>
<p class="MsoNormal">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:</p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal"><b><span
style="font-size:12.0pt;font-family:"Times New
Roman",serif">Precision 7920 Tower XCTO Base
210-AMRM<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span
style="font-size:12.0pt;font-family:"Times New
Roman",serif">Intel Xeon Gold 6130 2.1GHz, 3.7GHz
Turbo, 16C, 10.4GT/s 3UPI, 22MB Cache, HT (125W)
DDR4-2666 338-BMDV<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span
style="font-size:12.0pt;font-family:"Times New
Roman",serif">CPU clip, assemble CPU with heatsink
575-BBPB<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span
style="font-size:12.0pt;font-family:"Times New
Roman",serif">Red Hat Enterprise Linux WS v7.5 with
1 YR RHN 634-BRFB <o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span
style="font-size:12.0pt;font-family:"Times New
Roman",serif">Nvidia Quadro RTX4000, 8GB, 3DP,
VirtualLink (XX20T) 490-BFHQ<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span
style="font-size:12.0pt;font-family:"Times New
Roman",serif"><o:p> </o:p></span></b></p>
</div>
<p class="MsoNormal"><b>Question 1</b>: Is the proposed choice
of processor, 16 cores, and the NVIDIA graphics card adequate
for Wien2k ver. 19 calculations and graphics? </p>
<p class="MsoNormal"><b>Question 2</b>: Any suggestion for a
more suitable configuration would be highly appreciated.</p>
<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><b>Info:</b>
Immediate application will be pressure AND temperature
dependent EOS to follow up on <span
style="font-size:12.0pt;font-family:"Times New
Roman",serif;color:black">Thermodynamically
Controlled High-Pressure High-Temperature Synthesis of
Crystalline Fluorinated sp3-Carbon Networks by Klier and
Landskron, J. Phys. Chem. C, 119, 26086, 2015<o:p></o:p></span></p>
</div>
<p class="MsoNormal"><b>Comment 1</b>: The proposed machine is
intended for several other uses, including of Linux Spartan18
Parallel Suite for molecular calculations, hence the option
16C.</p>
<p class="MsoNormal"><b>Comment 2</b>: No networking is intended
– just stand-alone workstation.</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Sent from <a
href="https://go.microsoft.com/fwlink/?LinkId=550986"
moz-do-not-send="true">Mail</a> for Windows 10</p>
</div>
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