Re: [AMBER] [PATCH 4/8] sqm: Fix OpenMP build

From: Reinis <>
Date: Tue, 23 Oct 2012 19:33:54 +0300

On Tue, Oct 23, 2012 at 09:26:34AM -0700, Ross Walker wrote:
> The openMP code inside SQM (and some related to QM/MM inside Sander) is
> experimental, unfinished and meant for developers only. This is why it
> undocumented and not turned on by the openmp flags in the configure
> script.

Thank you, for clarification.

> Hence the reason why most of this code is protected by #ifdef OPENMP and
> thus it is not surprising turning on the blanket inclusion of OMP flags in
> the compiler results in a bunch of undefined references. You have to
> specify #ifdef OPENMP as well. Note though that this will get you an
> executable (hopefully) but there are then new qmmm name list flags and the
> way one runs the code is subtly different. Thus if you want to use it and
> experiment please do (note if you are linking to MKL you might have to be
> careful with that to get the right version of the MKL library for openMP
> code). But it shouldn't be on in the normal configure.

As I noted in other mail, I am using -DOPENMP, so the code in
ifdefs is compiled, the code is just not cerrect enought to


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Received on Tue Oct 23 2012 - 10:00:02 PDT
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