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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>
    <blockquote type="cite"
      cite="mid:5d33476a.1c69fb81.3f093.173c@mx.google.com">
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          <li class="MsoNormal"
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            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>
    </blockquote>
    <blockquote type="cite"
      cite="mid:5d33476a.1c69fb81.3f093.173c@mx.google.com">
    </blockquote>
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