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

From: David A Case <>
Date: Fri, 31 Dec 2021 08:07:53 -0500

On Fri, Dec 31, 2021, Alan wrote:
>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!

There is a short section on "parallel simulations" in Section 11.1.5, but it
is mostly about MPI, and only the final sentence is likely to be helpful to

Two things to play with: the environment variable OMP_NUM_THREADS, which
determines the OpenMP thread count, and the "diag_routine" variable that
controls how matrix diagonalizations are done. The optimal number of
threads is almost certainly far smaller than 36.

Others on the list are much more familiar with the innards of sqm than I am,
and might have suggestions for parallelization.


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Received on Fri Dec 31 2021 - 05:30:02 PST
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