AMBER Archive (2008)

Subject: AMBER: Once again, with feeling --- Support for intel mpi in pmemd 10; better support for intel MKL

From: Robert Duke (rduke_at_email.unc.edu)
Date: Tue Oct 07 2008 - 12:02:51 CDT

Folks -
Okay, I fixed the earlier patch. As it turns out, the earlier patch was
really okay; the "old" file it was diff'd against was indeed the amber
10-released file; its timestamp had just gotten whacked. So if you used the
old patch and just installed interconnect.intelmpi by hand, you should be
fine. If you have done nothing yet, but want to do this update, the patch
included here will take care of both problems - it should create the
interconnect.intelmpi file for you (at least true on unix systems; not sure
about cygwin where folks have maybe had some problems, but I don't know why
anyone would be dinking with pmemd and a high speed interconnect in that
environment anyway...).

So to install the attached patch:

Take pmemd10.patch2 and move it to $AMBERHOME. Then execute the command
"patch -p0 -N < pmemd10.patch2" from $AMBERHOME. You can then build for
intel mpi by specifying intelmpi as the interconnect to configure.

Sorry for the earlier confusion...

- Bob Duke


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