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

From: Gustavo Seabra <>
Date: Tue, 23 Oct 2012 15:56:42 -0300

>> The OpenMP support in sqm was not thoroughly tested and, as
>> far as I understand, its development has been "dormant" for a
>> while. Thus, it was disabled in the config, to avoid
>> confusion.
>> I suppose the addition of the $omp_flag made the compiler try
>> to use some OpenMP commands available there, but probably not
>> all the OpenMP code was compiled, since it is isolated by
>> IFDEFs on the code. Have you used -DOPENMP in the
>> pre-processing step? That would cause the compilation of the
>> whole OpenMP part. (I haven't had any problem with it.)
> $omp_flag expands to -fopenmp -DOPENMP and I tried to add it
> also to FPPFLAGS and there was no difference, still fails. I'm
> also using ifdefs in my patch to isolate OPENMP parts, so it
> does receive that directive.

Where did you add this? If you add it to the Amber/AmberTools configure, it is not passed down to the sqm compilation. The only way to compile sqm with OpenMP support is looking for the specific calls in the Makefile in the sqm directory, and altering it there.

>> About the "long OpenMP directive", could you indicate which
>> line is it?
> It is line 1121. I sent full patches with comments and
> everything, but why they were not let to the list is beyond me.

Gustavo Seabra
Professor Adjunto
Departamento de Química Fundamental
Universidade Federal de Pernambuco
Recife - PE - Brasil
+55-81-2126-7450 x5023

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Received on Tue Oct 23 2012 - 12:00:02 PDT
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