[AMBER-Developers] Final push: AmberTools19 release candidate 3

From: David A Case <david.case.rutgers.edu>
Date: Fri, 19 Apr 2019 11:43:34 -0400

Hi everyone:

The third release candidate for AmberTools19 is here:


There is little point in continuing to test this by itself. What we
need are tests in conjunction with Amber18. To pretend you are a user,
checkout amber18-with-patches somewhere, then untar the release candidate
on top of that. Run some tests, with parallel building/testing being
important here. You will see a fair number of pmemd errors, since we have
an overlap of sander and pmemd tests, and you will be testing the Amber18
version of pmemd against the saved test outputs from AmberTools19.

But: we certainly want to find any compilation problems, and any
evidence of a broken pmemd executable, e.g. test failures that don't
seem to be just because the output is now formatted differently.
Someone should try some pmemd.cuda tests.

There is some danger in untarring AmberTools19 on top of an existing
AmberTools18 directory: some old files may be present that are not
really part of AmberTools19. Please see if you spot any problems.
(One error, involving packmol_memgen, is already reported on the wiki.)

Also, try a different approach: untar AmberTools19 somewhere, then untar
Amber18.tar.bz2 on top of that (so, no AmberTools18 relics will be
there.) Or, if you think of something else to try, have at it.

Time is important: I'd like to get this all wrapped up next week. If
you haven't volunteered to help out before (which is almost everyone on
this list), now is the time to step up. If you are a PI, training the
next generation of simulation developers, consider asking someone in
your group to do this as a educational exercise. Or have two people
work together on it, with the more experienced one training the less
experienced person. etc.

As before, post results here:


editing password is 'pakrules'


David A. Case                         |       david.case.rutgers.edu
Dept. of Chemistry & Chemical Biology |
Rutgers University                    |    office:   +1-848-445-5885
174 Frelinghuysen Road, Rm. 208b      |    cell:     +1-609-751-8668
Piscataway, NJ 08854        USA       |   web: casegroup.rutgers.edu
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Received on Fri Apr 19 2019 - 09:00:03 PDT
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