Dear Backlund, Daniel， I have found the reasion，it is because I set K points more than one since the system type is a molecular.When I calculate a system with a cell big enough that makes the system type is a molecular,I just need to set k to 1 for each componet,i.e.Gamma point.The speed is not proportion to 1/n,with n is the cores.when I use three or more cores,the time is about 28 seconds for each SCF.it can not be reduced by increasing the cores. With best wishes.
在2010-04-15，"Backlund, Daniel" <[email protected]> 写道： > >Can you post your FDF file, an example output, and your arch.make >file for compiling SIESTA. My first guess is that the parallel >siesta is not being started properly. > >Daniel J. Backlund >Texas Tech University - Physics >[email protected] >________________________________________ >From: [email protected] [[email protected]] On Behalf Of Guangping Zhang >[[email protected]] >Sent: Wednesday, April 14, 2010 10:04 PM >To: siesta-discuss >Subject: [SIESTA-L] about optimizing the geometry > >Dear siesta users and developers： > I have found it is much slower to use siesta to optimize the geometry using > more than one core than using only one core! >So I wonder why? >And another question is if I want to optimize a isolated molecular,does the >volume of the cell affect the time used to complete the optimization,since the >cell makes the system is molecular? >Can DM.UseSaveDM T,MD.UseSaveZM T,MD.UseSaveCG T make a whole >continue start from previous run,if I use %block Zmatrix as the geometry input >in the input.fdf? >Is that enought? >Guangping Zhang
