[AMBER-Developers] more on ptraj compilation with Intel

From: case <case.biomaps.rutgers.edu>
Date: Thu, 4 Mar 2010 17:25:30 -0500

I have some more information on ptraj compilation problems with intel compilers.
(I assume these same issues are relevant for NAB as well, or other things
that mix C and fortran objects.)

1. The startup scripts for Intel version 11 libraries set a LIBRARY_PATH
variable, which appears to help(allow?) both icc and ifort to find each
others' libraries. [I would be interested to hear of success/failures in
compiling ptraj with intel version 11 compilers.]

2. When I downgraded to version 10 compilers, I didn't get rid of the
LIBRARY_PATH variable, and it is not reset by the version 10 startup scripts.
So, that was apparently why I appeared to have success with version 10 where
others did not.

3. Two fixes are easy to do manually, but not (yet) automagically:

    a. add the correct "-L" flag before the -lifprot -lifcore flags
    b. use FC rather than CC to link, and add the -nofor-main flag to
        the link command.
    c. The user could also manually set the LIBRARY_PATH environment
        variable (really the same as using the "-L" flag in a.

4. [Aside: does anyone know how to turn on verbosity in the link step, so
   that we can find out what icc is doing with the "-lifport -lifcore"
   flags? It is not complaining that they are not found, so it must be
   resolving the name some, but not finding a suitable library. It's not
   clear that knowing this would help us solve the underlying problem, but
   it would still be nice to feel that I understood what is going on.

5. I think the configure script could fairly easily be made to do the
      a. determine if we have an old version of the intel compilers
      b. parse `which ifort` and `which icc` to get their absolute paths;
          strip off the trailing "bin/ifort" and replace it with "lib".
      c. use the result to add the correct "-L" flag to the flibs_arch
         variable for intel (line 426 of configure).
   I someone has time to try this out, that would be great.


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Received on Thu Mar 04 2010 - 14:30:03 PST
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