AMBER Archive (2007)

Subject: AMBER: LINMIN Failure vs Parallelization

From: Sandeep Kaushik (sandy.thesmitten_at_gmail.com)
Date: Thu Sep 13 2007 - 02:04:19 CDT


Dear all,

I am using amber9 on Linux (RHEL4) and Mac (OSX).
Recently i minimized a protein, vth its substrates and ions bound to it, u
sing parallel version of amber9 on RHEL 4 with 2 processors and got an error
of LINMIN failure.
After this error the minimization had stopped.
Then i transferred the same job on Mac with parallel version of sander
using 4 processors.
On Mac the minimization was smooth and finished without any LINMIN failures..
*What could be the possible cause for this?*
It might be regrding
the architecture of the two machines but i want to know how has this
been possible..
i mean considering the different machines and different results!!
Kindly shed some light on it....

Thanks.

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