Re: [AMBER-Developers] cpptraj mkl

From: Daniel Roe <>
Date: Tue, 21 Mar 2017 10:50:55 -0400

On Mon, Mar 20, 2017 at 10:08 PM, Scott Brozell
<> wrote:
> I just pushed a fix for -mkl and cpptraj

Thanks Scott - it's been a while since I've tested MKL. (clearly).

> and i noticed that cpptraj is always using parallel mkl (via -mkl without
> any qualifications) as opposed to -mkl=sequential. Is that intentional ?

Yes. Threaded shared memory parallelism in cpptraj is at the level of
Actions and Analyses, so this should provide at least a minor speedup
for BLAS/LAPACK routines (I think). It has been a while since I've
tested though.

> Note also that the two threads of mkl support in our configure
> MKL_HOME and -mkl should probably be handled in a more unified manner -
> potential post release future work.



> scott
> _______________________________________________
> AMBER-Developers mailing list

Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
AMBER-Developers mailing list
Received on Tue Mar 21 2017 - 08:00:02 PDT
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