Thank you very much Gavin - I'll use your expert input in trying to refine the configuration.
Meanwhile - Yes, SSD is the choice of the 1st HD; RAM is TBD; CUDA - No; NVIDIA is recommended by Wavefunc, but not necessarily high end; in Wien2k I use the auxiliary software XCrysden and am guessing that Spartan18 requirements are more stringent. Other - My current goal is to calculate Gibbs free energy G(P,T) for chemical reactions, so the system could become large, possibly =< 100. atoms. So far succeeded via EOS with G(P, T=0) and learning to extend for G(P,T.ne.0). On Sat, Jul 20, 2019 at 4:41 PM Gavin Abo <gs...@crimson.ua.edu> wrote: > 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 > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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