AMBER Archive (2005)

Subject: AMBER: amber8 parallel sander

From: yen li (chem_me2000_at_yahoo.com)
Date: Wed Jan 12 2005 - 04:57:19 CST

Hello amber
I am testing the parallel version of amber8. I am running an md simulation over a small protein.
I am testing the calculations on four, eight and sixteen processors. My problem is that, initially the energy values in the output files are the same, but as the simulation proceeds, the values start to diverge making the differences large. Is this kind of behaviour ok or do i need to take care of some parameters.
Thanks
 

                
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