[gmx-users] Workstation configuration advices?

[Javier Luque Di Salvo]

Dear users and developers,


I am about to acquire a Workstation to mainly run GROMACS. In choosing the right configuration that fits the budget, I came out with this basic arrange (from Dell - Precision 7820 Tower):

- Processor: Intel Xeon Gold 6130 2.1 GHz 3.7 GHz Turbo, 16Core 10.4 GT/s 2 UPI, 22MB cache, HT (125W) DDR-2666. Or any other similar of the Intel Xenon (R) type.

- Graphic card: NVIDIA Quadro P4000, 8GB, 4DP (7x20TB): even if I would like a Tesla P100, anyone has used Quadro cards or knows about its acceleration in GROMACS? Also, are Raedon graphic cards compatible/ tested for GROMACS (I didn't check if they support CUDA).

- Memory 32 GB (2x16 GB or 4x8GB?) It wont be better 16GB of RAM and maybe 18Cores, 20Cores? The price rises very easy when adding only two-four cores! The same for the graphic card!

- Primary Hard disk: Solid state (SSD) Class 50 of 512 GB.

About the primary hard disk, should it be NVMe or SATA SSDs? I saw that NVMe has much better I/O communication but since its relative new tech, I don't know if GROMACS can fully run here, I believe it does. Also, NVMe it doesn't support RAID (is RAID a must for GROMACS?), and I'm afraid to encounter basic problems such as not being able to properly install the OS and the right dependencies/ libraries/ related tools-software. http://info.grcooling.com/nvme-vs-sata-ssd
- Secondary disk: SATA 3.5'' 1TB 7200 rpm.


I'm intended to simulate polyelectrolyte hydrocarbon-polymers, its water uptake and ion-diffusion, in simulation boxes of a maximum about 10x10x10 nm, but most of the work would be in much smaller dimensions.


Any comments are highly appreciated.

Best regards


________________________________________

Javier Luque Di Salvo

Dipartamento di Ingegneria Chimica

Universitá Degli Studi di Palermo

Viale delle Scienze, Ed. 6
90128 PALERMO (PA)
+39.09123867503