[gmx-users] same simulation, different results

David van der Spoel spoel at xray.bmc.uu.se
Thu May 17 21:17:13 CEST 2007

Jim Fonseca wrote:
> Shutting off the fft optimization produced the same results for 3.2.1.  
> Then I tried running two simulations using version 3.3.1 with the 
> optimized fft and they differed.  Your response seemed to imply that the 
> newer version should produce identical results.  Could you clear this up 
> for me?
Turning on the fftw optimization may lead to different results in either 
version. Turning it off should give identical results.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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