AMBER: LINMIN Failure vs Parallelization

From: Sandeep Kaushik <>
Date: Thu, 13 Sep 2007 12:34:19 +0530

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....


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Received on Sun Sep 16 2007 - 06:07:17 PDT
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