Re: [AMBER-Developers] Compilation fails for pymdgx

From: Hai Nguyen <nhai.qn.gmail.com>
Date: Mon, 12 Dec 2016 15:08:41 -0500

On Mon, Dec 12, 2016 at 2:55 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:

> Using current GIT master (3e7cad1d67407ab152e5faa072984f6750855a86)
> with Intel 17.0.0 compilers.
>
> Failure:
>
> ```
> building 'mdgx.mdgx' extension
> gcc -pthread -fno-strict-aliasing -g -O2 -DNDEBUG -g -fwrapv -O3 -Wall
> -Wstrict-prototypes -fPIC
> -I/uufs/chpc.utah.edu/common/home/u0827715/Amber/GIT/amber-
> lonepeak/include
> -I/uufs/chpc.utah.edu/common/home/u0827715/Amber/GIT/amber-
> lonepeak/miniconda/include/python2.7
> -c
> <http://chpc.utah.edu/common/home/u0827715/Amber/GIT/amber-lonepeak/include%0A-I/uufs/chpc.utah.edu/common/home/u0827715/Amber/GIT/amber-lonepeak/miniconda/include/python2.7%0A-c>
> mdgx/mdgx.c -o build/temp.linux-x86_64-2.7/mdgx/mdgx.o -O0 -ggdb
> mdgx/mdgx.c:461:18: fatal error: mdgx.h: No such file or directory
> #include "mdgx.h"
> ```
>
>

> So mdgx.h is not found,


Need Dave to fix mdgx. pymdgx finds mdgx.h in $AMBERHOME/inblude
https://github.com/Amber-MD/pymdgx/blob/master/setup.py#L14



> and also it's using gcc instead of icc.
>
>
You catch me. I have never used icc (since I can not test it on travis).
May be I just exclude pymdgx build if using icc.

Hai



> -Dan
>
> --
> -------------------------
> Daniel R. Roe
> Laboratory of Computational Biology
> National Institutes of Health, NHLBI
> 5635 Fishers Ln, Rm T900
> Rockville MD, 20852
> https://www.lobos.nih.gov/lcb
>
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>
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Received on Mon Dec 12 2016 - 12:30:02 PST