[gmx-users] gromacs 3.3.3 vs 4.0.3 performance

Dimitris Dellis ntelll at gmail.com
Fri Jan 30 17:43:42 CET 2009

I run the same  (exactly) simulations with v3.3.3 and v4.0.3, on the 
same 64bit Q6600/DDR2-1066 machine, gcc-4.3.2 ,fftw-3.2.
I found that the performance of 4.0.3 is roughly 30% lower than 3.3.3 
(30% higher hours/ns), for few systems (512 molecules of 5-15 sites, 
nstlist=10) I tried.
This happens with single precision serial and parallel, np=2,4 (openmpi  
1.3) versions and only when electrostatics (PME) are present.
With Simple LJ potentials the performance is exactly the same.
Is there any speed comparison 3.3.3 vs 4.0.3 available ?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090130/ac38aa62/attachment.html>

More information about the gromacs.org_gmx-users mailing list