Re: [AMBER-Developers] building pmemd with both openmp and mpi?

From: Charles Lin <Charles.lin.silicontx.com>
Date: Mon, 20 Apr 2020 20:26:16 +0000

If I remember correctly openmp was only enabled for the intel compiler in the old make build system.

I think -mic should likely be deprecated for amber 20 as the knight's crossing chips are no longer even being sold by Intel.

I believe -mic2 works for KNL and Xeon processors as KNL was kinda just a normal processor with more cores, however these were KNL specific optimizations. However, KNL is also no longer sold by Intel, so we could also deprecate this for Amber 20.

-midpoint_spdp was to compile a version of the code that was similar to SPFP for CPU.

-Charlie


´╗┐On 4/20/20, 8:44 AM, "David A Case" <david.case.rutgers.edu> wrote:


    CAUTION: EXTERNAL EMAIL



    Does anyone have recent (or old) experience building pmemd with both mpi
    and openmp set at the same time?

    As far as I can see, the legacy build system doesn't allow this:
    configure sets a target of 'ompmpi', but there is no such target in the
    Makefile for pmemd.

    With cmake, you can ask for both options at the same time, but that
    tries to compile code (related to gti and GB) that looks to be illegal: see

        https://gitlab.ambermd.org/amber/amber/issues/114

    So: does anyone know what is going on?

    Related question: is anyone on the list ever using the -mic option with
    pmemd? All the mic-related options are listed as "experimental" in the
    help script for configure, but I'm not sure to what extent those are up
    to date.

    Another related question: is anyone on the list ever using the
    -midpoint_spdp option with pmemd?

    ...thx...dac


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Received on Mon Apr 20 2020 - 13:30:01 PDT
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