Re: [AMBER] MCPB execution error

From: Ben Roberts <ben.roberts.geek.nz>
Date: Tue, 6 Dec 2011 11:53:36 -0500

Hi Soma,

On 6/12/2011, at 12:31 a.m., Soma Ghosh wrote:

> Dear Sir,
>
> I am resending the e-mail as I am not sure if you have received it.
> I have used the latest AmberTools. I reinstalled the complete thing again to be
> sure. Also, I have made no changes to the 1AMP_OH_sidechain.bcl. This file is
> generated after running the following command:
>
>> sh genMetalFF.sh -n 1AMP_OH
>
> and the sh script is the same as available in the
> $AMBERHOME/AmberTools/examples/mtkpp/MCPB directory.

Would you be so kind as to supply us with the following information:

1. The operating system you're using when running MTK++
2. Whether you compiled on the same computer that you're attempting to run on (likely, but not guaranteed, especially if it's a cluster)
3. If not, the operating system you used when compiling MTK++
4. The compilers (name and version) you used to build MTK++
5. The name of the XML parser you used when building MTK++ (tinyXML is the default, but you may have used Xerces or QT), or, if you don't know how to ascertain this, the config.h file in $AMBERHOME/AmberTools/src/mtkpp
5. The exact commands you used on the command line when running MTK++, leading up to the step during which the crash occurred
6. The log file produced by the step on which MTK++ bombs out, if any, with particular attention to any warnings or errors reported in the log
7. Indications, if any, of source code files and their line numbers that are giving rise to this problem

Thanks,
Ben




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Received on Tue Dec 06 2011 - 09:00:04 PST
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