[gmx-users] same simulation, different results
aeszter at gwdg.de
Fri May 18 09:25:11 CEST 2007
On Thu, May 17, 2007 at 03:01:54PM -0400, 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?
Which fft did you use? In Gromacs 3.3.1, the fft optimization flag is
ignored. Instead, optimization is always on for fftw3 and always off
for fftw 2. There is a patch to fix this floating around somewhere. If
you are interested, I can send it to you.
Researcher & Sysadmin
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