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

From: Alison Lynton <>
Date: Wed, 15 Jun 2011 10:24:29 +0800

Hi David

Thanks for getting back to me... keeping in mind what you've said I think we'll continue on for now and I'll have a chat to the researchers about whether they will be wanting to use those features.

Thank you


On 13/06/2011, at 8:14 PM, David A Case wrote:

> 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
> using.
> ...thanks...dac
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Received on Tue Jun 14 2011 - 19:30:03 PDT
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