Re: [AMBER] noesy and dip Program error when testing Amber11 Parallel

From: David A Case <>
Date: Mon, 13 Jun 2011 08:14:35 -0400

On Mon, Jun 13, 2011, Alison Lynton wrote:
> The Amber11 parallel compile
> appeared to work just fine, but in the testing process it says 6 tests
> failed - although I can only find two errors in the logs, dip and
> noesy.

The "file comparison failures" are in the *.diff file reported by the script,
not in the log file. The number of "errors" reported in just the number of
times the word "error" occurs in the log file, and this often overstates the
true number of errors.

Are you planning to run NMR refinements using noesy or residual dipolar
coupling restraints? (These are very specialized options). Are you sure that
it is essential to run such simulations in parallel? If not, you may wish to
ignore those errors. If you do wish to pursue this, please what options you
gave to the configure script, and what versions of compiler and OS you are


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Received on Mon Jun 13 2011 - 05:30:02 PDT
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