Hi everyone:
I have ported the code that distinguishes MKL version 9 from MKL version 10,
from configure_amber to the new configure script.
For me, things work with MKL 10.0.5.025 on x86_64 Linux. If you have other
machines or versions, they should be tested. Note that for me, using the MKL
9 configure options still worked for MKL 10, so I probably don't really
understand the diffs here. Ross, especially, should look at this.
Also note a currently unsolved problem: Ross has set up the QM/MM stuff so
that both openmp and MPI can be simulataneously active. (I don't know how
useful this combination is in practice....) The configure script lets you
specify both, but nab currently expects one or the other, but not both.
So, if you want both for sander, configure that way and compile, but you will
then need to re-configure if you want to subsequently compile nab. I've not
yet figured out how to solve this problem in any elegant(!) fashion.
....dac
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Received on Mon Sep 14 2009 - 13:38:03 PDT
