Re: TeraChem

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Sat Mar 30 2019 - 14:21:51 CDT

Next message: Vidhya Sankar: "MAOL ABOUT USAGE OF TCL SCRIPT"
Previous message: McGuire, Kelly: "Re: TeraChem"
In reply to: Brian Radak: "Re: TeraChem"
Next in thread: Gerard Rowe: "Re: TeraChem"
Reply: Gerard Rowe: "Re: TeraChem"
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

I wonder if anyone here has tried QMMM with GPUs and done some benchmarking. TeraChem offers a 30 day free trial, so I am going to do some benchmarking with my system. If I can get it to work, I will report it here.

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

________________________________
From: Brian Radak <brian.radak_at_gmail.com>
Sent: Saturday, March 30, 2019 1:13 PM
To: namd-l; McGuire, Kelly
Subject: Re: namd-l: TeraChem

This might have been discussed, but I don't know if this is planned in any official way - you are welcome to try scripting it.

It's also worth noting that fast QM codes do not always directly translate to fast QM/MM codes. Passing around a large set of MM charges (plus all of the ways that impacts the SCF calculation) can degrade performance in the range of 100-1000%. That's not to say it won't work, but it's not as guaranteed an outcome as you might assume.

On Fri, Mar 29, 2019, 7:31 PM McGuire, Kelly <mcg05004_at_byui.edu<mailto:mcg05004_at_byui.edu>> wrote:
Has anyone tried using TeraChem with NAMD for QMMM? They use GPUs, which some of their benchmarking showed 43x faster SCF calculations for about the same size QM region as I have. Anyone seen anything comparable to scalability with TeraChem and NAMD?