AMBER Archive (2006)

Subject: AMBER: paralelization and sander problems

From: cristian obiol (
Date: Tue Feb 14 2006 - 04:24:18 CST

Dear AMBER users,

We have running a cluster of 12 processors in linux Debian platform (mpich
1.2.6. and fortran intel_fc_80 compiler), and our results in sander8 outputs
are different depending the queue (4 or 8) that we are using, around 0.0001 %
in the final energy in the third step.

We are disturbed because the test factor_ix for sander 8 is well passed in
both queues.

Any comments are welcome,
Thanks in advance.

Cristian Obiol
Biological Systems Modelling and Drug Design
Research Group
University of Barcelona
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