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
Google.
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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Dec 30 2021 - 23:00:02 PST
