Re: [AMBER-Developers] need suggestions about Amber12 build/test procedure

From: David A Case <>
Date: Wed, 15 Feb 2012 08:09:27 -0500

On Tue, Feb 14, 2012, B. Lachele Foley wrote:
> Long time ago,
> configure mostly just made config.h files. Once I got one that worked,
> I would copy it to "config.h_serial_ia64_mpi" or whatever. Then, if I
> had to recompile for some reason, I would just copy over the appropriate
> config file to config.h to build serial or parallel. I assume your
> statement means this is no longer possible?

This is certainly possible, but re-running configure is safer, even though it
takes a minute or two to do. First, the configure script runs "make clean",
which is generally needed if you swap config.h files. [The "make clean" step
is something even experienced people often forget to do.] Second, if you are on
the development tree, the contents of the config.h file may have changed since
the time when you last ran it. So just pointing to an old config.h file might
cause errors.

> ./configure gnu && make install
> ./configure -mpi gnu && make install
add: ./configure -cuda gnu && make install
> [./configure -mpi -cuda gnu && make install]
> make test.serial
> make test.cuda
> export DO_PARALLEL=blah && make test.parallel && make test.cuda_parallel
> export DO_PARALLEL=blah8 && make test.parallel

I think the above will work, but I don't recommend it. The cuda stuff is so
distinct from the rest of the code that I think it should be installed and
tested as a separate step, if for no other reason than the fact that you
*really* want to be paying attention to any errors that might arise.


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Received on Wed Feb 15 2012 - 05:30:02 PST
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