[AMBER] sqm performance: does it run in parallel?

From: Alan <alanwilter.gmail.com>
Date: Fri, 31 Dec 2021 07:47:20 +0100

Hi there,

So I went to test an old molecule I know well and put it to run under sqm
(from AT 21 via Conda) in two different machines:

1. Old mac cpu Intel i5 dual-core 2.6 GHz
2. Linux server 36 cpus . Intel(R) Xeon(R) CPU E5-2697 v4 . 2.30GHz

First, to my surprise, I saw 36 sqm threads running. I didn't know it was
capable of running in parallel!

I don't find any reference to that in the Amber21.pdf manual, neither from

But the worst was to find out that when I run (1), it uses only one cpu
(instead of 4 I have available in my mac) and took 10m 13s.

Now, for (2) it took 12m 17s!!!

What's actually going on?

Again, from the manual I don't seem to have any control on the number of
threads to run. Or am I missing something?

Kindest regards and Happy New Year!

Alan Silva
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Received on Thu Dec 30 2021 - 23:00:02 PST
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