Those of you who have (very) recently updated your CVS tree will note that
we have moved to a new naming scheme for sander executables:
"make.serial" will create sander, sander.LES, sander.PIMD and sander.DFTB
[The reasons to keep the first three separate outweigh the downside
of have several execuatble names; we are hoping/planning to fold
DFTB capability into sander itself, so that sander.DFTB will go away.]
"make.parallel" will create sander.MPI, sander.LES.MPI and sander.PIMD.MPI
This means that a "make parallel" won't blow away any
previously-created
serial versions, as it does in Amber 8. We went to this scheme because
now the capabilities of serial and parallel sander have diverged quite
a bit: serial sander supports divcon, dftb, amoeba, but NOT
thermodynamic
integration, evb potentials, etc. Furthermore, even with a single
cpu workstation or laptop, many users will want a parallel version in
order
to run TI and evb (which often have just two threads). So, it really
helps to have different executable names.
The tests have all been updated (I hope!) to match this new scheme. But
some of your local jobs or tests may need to substitute sander.MPI for
"sander" if you are running parallel.
As always, comments and gripes are welcome (as are updates to the Users'
Manual!)
...dac
Received on Wed Apr 05 2006 - 23:49:44 PDT
