[AMBER-Developers] various build issues for Amber18 release

From: David A Case <david.case.rutgers.edu>
Date: Tue, 27 Mar 2018 11:05:36 -0600

This and that:

1. -mkl vs. MKL_HOME: It looks like using MKL with non-Intel compilers
has been disabled for three years. Given that, and that using -mkl
is simpler and less error-prone for Intel compilers, I'm thinking that
we should not look at MKL_HOME for the released version, and just ask
users to use -mkl instead.

2. MPI and Intel: Gerald has managed to break about every possible
combination here. But I would like to push a little harder to see
if -intelmpi would work for Intel 17 compilers: the hang that Gerald
reports for Run.dhfr.noshake might(?) be fixable. It would certainly
*greatly* reduce our test burden for intel compilers if we could just
officially support -mpi and intelmpi flags.

3. FEW errors: if you are getting "file not found" FEW errors, could
you send the log or diff files to me? It's not clear whether this is
caused by a two-step process, such that the first step fails, and then
the second step says "file not found". I'd like to try to track down
what is really happening: it's discouraging that this shows up with gcc
4.9.4, since that is one of the few GNU problems that remain.

4. Going forward, it would helpful to add -gem for serial tests,
and -rism -gem for parallel tests. These are non-default, but would be
good to get tested.

...thx...dac


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Received on Tue Mar 27 2018 - 10:30:05 PDT
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