[gmx-users] GPU considerations for GROMACS

[Jason Hogrefe]

We recommend Intel Xeon if possible. You can see how we set up our GROMACS optimized workstations  at https://www.exxactcorp.com/GROMACS-Certified-GPU-Systems

If Xeon is not an option, at the very least use a high-end i7 or i9 9th/10th gen. With Memory the system should typically have 64GB to start, up to 128GB. For the GPU we typically start with RTX 2080 and go up from there. 

Can you explain a little more about your environment? What SSD? What dataset? What type of job are you running, etc?

Thanks,

Jason Hogrefe
Exxact Corporation
https://www.exxactcorp.com


-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of hairul.ikmal at gmail.com
Sent: Tuesday, February 18, 2020 6:21 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] GPU considerations for GROMACS

[EXTERNAL]

Hello,

Previously, I have helped building a workstation for my fellow researcher who heavily uses GROMACS for his MD simulations, with the following base specs:

-CPU: 8 cores (Xeon E2278G)
-RAM: 32GB
-GPU: 1x RTX2080Ti


With this setup, he managed to shrink down each simulation runtime to, say approximately 12 hours, compared to previous system (purely CPU only, no GPU support), which took days to complete.


1) Based on the current progress, we plan to build another system (which will also run GROMACS most of the time) using the existing workstation as reference. But currently we are unsure which setup (Option 1 vs Option 2) will GENERALLY give shortest/fastest runtime, when running the same set of GROMACS simulation :


Option 1:
Retain same CPU, RAM and GPU specs (1x RTX2080Ti)


Option 2:
Retain same CPU and RAM specs, but GPU wise, use 2x RTX 2070S instead of 1x RTX2080Ti


2) Besides building another system, we are considering to upgrade the existing system, too. For example, assuming the system has the expansion capability (enough PCI-e 16x slots, power supply), will adding another card (making it 2x RTX2080Ti instead of 1x RTX2080Ti) into existing setup will significantly cut down current runtime?  If yes, by how much time reduction can we expect generally with this upgrade?


Appreciate if someone can share their thoughts and experience.
Thank you!


-Hairul
--
Gromacs Users mailing list

* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.