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Re: chngbuf returned error
mgarraha #25010 08/03/10 06:39 PM
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I concur with Mike - I always do
install.com em64t xxlarge M MPIF90
which uses the wrappers and bypasses the old style explicit handling of include files and libraries; this may not be fully functional except in quite recent CHARMM versions.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: chngbuf returned error
lennart #25013 08/03/10 08:27 PM
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Makefile_em64t indeed seems to be using the wrappers, but Makefile_gnu (which is used both for gcc and for PGI) doesn't.

Re: chngbuf returned error
Kenno #25014 08/03/10 08:32 PM
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Makefile_gnu gets processed by install.com at compile time, where the compiler names get changed to e.g. mpif90 (via sed) on the fly.


Rick Venable
computational chemist

Re: chngbuf returned error
Kenno #25017 08/04/10 08:51 AM
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MPI wrapper compilers exist for a long time and their existence is justified exactly because the simple addition of -lmpi to the linker command line is in most cases not enough; trying to get the right order for linking several libs is usually frustrating and the existence, name and order can change even between different versions of the same library.

The wrapper also "knows" the proper location of the library and avoids the guessing that happens by the linker in case of a long list of lib directories; this is especially important in case of multilib systems (f.e. 32bit and 64bit libs coexisting). It can also avoid some errors that might happen if someone building CHARMM forgets (re-)setting MPI_LIB when changing between MPI libs compiled with different compilers.

I don't see any disadvantages of using the wrapper compilers, so I'm obviously supporting the idea of using them.

Re: chngbuf returned error
rmv #25018 08/04/10 03:58 PM
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Originally Posted By: rmv
Makefile_gnu gets processed by install.com at compile time, where the compiler names get changed to e.g. mpif90 (via sed) on the fly.
Oops I didn't catch that.

Re: chngbuf returned error
Kenno #25025 08/04/10 06:42 PM
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Overall, install.com and Makefile_gnu are a patchwork abomination, most of which could be avoided by proper use of Makefiles, esp. environment variables. Most of the sed processing in install.com and the cascades of #ifdef in Makefile_gnu are totally unnecessary complications, which could be removed by a careful re-write which simply defines the variables via 'setenv' in install.com, and uses them in Makefile_gnu


Rick Venable
computational chemist

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