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
