[gmx-users] Workstation configuration advices?

Javier Luque Di Salvo jluquedisalvo at outlook.com.ar
Fri Nov 10 09:53:36 CET 2017

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)

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