[gmx-users] Significant slowdown in 4.6? (4.6.3)

Jonathan Saboury jsabou1 at gmail.com
Fri Sep 20 16:58:03 CEST 2013

I have a Intel i7-2630QM CPU @ 2.00GHz on my laptop with 4.6.3 installed
and a desktop with an i3-3220 with 4.5.5 installed.

I am trying the same energy minimization on each of these machines. My
desktop takes a few seconds, my laptop takes hours. This doesn't make much
sense bc benchmarks indicated that my laptop should be faster.

Only conclusion I can come up with is that it is the difference in
versions. Any other explanations?

Here are the files I am using: http://www.sendspace.com/file/a1cdch

List of commands used are found in: commands.txt

I use the last command "mdrun -v -deffnm em" on each machine, and the files
were built with 4.6.3 (my laptop).

If you need any more information please let me know.

Thank you!


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