OK: I've checked in a bunch more stuff, on the road to consolidating the
simplifying the configuration scripts in amber11. Some notes:
1. again, after a CVS update, you will have to rerun configure_at; be sure
to run "configure_at -help", since some of the arguments and options have
changed.
2. The main change is that sander now uses config.h, not config_amber.h.
Configuration for pmemd is not changed.
3. For parallel compilation, I am using mpicc and mpif77, rather than trying
to psych out for every possible version of MPI what the required libraries
are. This means that properly-configured versions of mpicc and mpif77 must
be in your $PATH. As before, there is a -lamsource option, which will use
sources and configuration files we provide to do the "right thing".
4. I've tested this in serial and parallel on gnu and intel compilers, on
MacOSX and Linux em64t. But there are surely other environments where
things will break; please report problems, and we'll try to get them fixed
as soon as possible.
5. I'm sure this will cause some pain, but there are real benefits as well:
the configure_amber script had become horribly bloated, and there were
increasing problems arising from inconsistencies bewteen it and configure_at.
Further, we can now move a lot of stuff that had been in Amber itself into
AmberTools, where it can be updated more frequently. Basically, starting with
the next release, my plan is to have just sander and pmemd in Amber11, with
everything else going into AmberTools. [Please let me know if there is
something besides sander and pmemd that should not be in AmberTools.]
6. I don't have Portland or Pathscale compilers here. So, fans of those
compilers need to step forward and add the appropriate options to
configure_at. Also, I'm no longer testing on cygwin, so if someone would
volunteer for that task it would be great.
7. Once things settle down some, what is now called "configure_at" will be
re-named to "configure".
...thanks for your patience....dac
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Received on Wed Sep 02 2009 - 23:07:41 PDT
