[Wien] Hardware for Wien2k ver. 19

kklier kk04 at lehigh.edu
Sat Jul 20 18:55:06 CEST 2019


• 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.




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