2015-01-16 9:46 GMT-07:00 abrukhno <[email protected]>: > Hi, > > I have been amazed how long (the entire night) it takes to finish an > IMC+Octave iteration step after the simulation done. > > With a simulation taking under an hour and IMC Octave solver taking almost > exactly 12 hours, one iteration step for a pretty small system (but millions > frames) takes just over half a day. > > Same type of IBI iteration step takes just about 3 hours. > > Tried for IMC: <group>all</group> and splitting a set of 10 potentials into 3 > groups, with virtually same times. > > Is it normal? Might Numpy improve on the speed? Did octave took a long time to run or csg_stat? The octave runtime depends a lot on the step size (=size of the matrices). 3 groups triple the time for solving.
VOTCA supports numpy and matlab for solving the equations, too, but I don't think it will make a huge difference in runtime. In the original VOTCA paper, we did a couple of error comparisons for IBI vs. IMC. IMC is usually better for the first couple of iterations, but needs more statistics than IBI. Christoph > > Thank you for your clues. > > Andrey > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
