Hi everyone:
I think we are converging somewhat on the configuration changes. Some notes:
1. As earlier, with a new CVS update, re-run configure_at. The
configure_amber script is no longer relevant, and you should not need a
config_amber.h file in amber11/src. (Please report any remaining references
to that file.)
2. If you were using the LAM version provided with Amber, you will need
to re-run configure_lam (after re-running configure_at with the -lamsource
switch). The older configuration disabled MPI-IO, which is now needed for
ptraj.MPI
3. For AmberTools, you need to make a serial version first, then (optionally)
a parallel version. The configure_at script (tries to) enforce this by
refusing to run if serial programs are not already present. In brief, the
procedure is:
configure_at (with serial switches)
make -f Makefile_at (makes AmberTools)
make (makes Amber)
configure_at (with parallel switches)
make -f Makefile_at clean
make -f Makefile_at parallel
make clean
make parallel
Simplifying the whole installation thing is still a goal -- maybe with a top
level script that does what is written above.
....dac
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Received on Mon Sep 14 2009 - 11:53:26 PDT
