[AMBER] different results by sander and sander.MPI

From: John Travers <jtravers70.yahoo.com>
Date: Mon, 8 Jul 2013 21:06:04 -0700 (PDT)

Dear Amber experts,

I am a newbie to Amber. I am learning it by following the tutorial listed at amber's homepage. I had a strange observation when I tried to repeat the calculations given in the tutorial B1-Section 5 (http://ambermd.org/tutorials/basic/tutorial1/section5.htm). It is a minimization with the solute fixed. The input, parameter, and coordinate files are given in the webpage (polyAT_wat_min1.in, polyAT_wat.prmtop, and polyAT_wat.inpcrd). When I carried out this calculation with serial and parallel version of sander I got totally different results. The compilation of Amber 12 was successful and passed all the tests. Also, I complied Amber 12 on different machines with different compilers (intel and gnu). For the same calculation, different machines produced different results.

Could you please tell me what's going on here? Did I miss some simple points? Thanks!

Best wishes

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Received on Mon Jul 08 2013 - 21:30:02 PDT
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