And it looks like it is not related to acml. I compiled an acml library by ifort, and link to it instead of lapack (or linalg.a). But it still CANNOT generate .WFS files for large systems; while a PGI pgf90 compiled SIESTA can do the job. I hope some developers can fix this bug.
Cherry --- "Cherry Y. Yates" <[EMAIL PROTECTED]> wrote: > Dear SIESTA developers, > > I found a very wired issue of SIESTA. I compiled BLAS and LAPACK (or use > linalg.a) for the lapack and blas. It can write .WFS functions for small > systems(< ~ 1000 orbitals), but for large systems (such as ~ 3000 orbitals), > it > cannot wite the wavefunctions anymore! I have the following segment in the > .fdf > file: > > WriteWaveFunctions .true. > %block WaveFuncKPoints > 0.000 0.000 0.000 2546 > %endblock WaveFuncKPoints > > Furthermore, when I compile SIESTA with PGI and include its acml library, it > can actually generate the wavefunctions for this system. But PGI is not > installed on my computational cluster and it is not cheap. I wonder if you > have > any ideas of fixing this bug? Thanks, > > Cherry > > > > > > ____________________________________________________________________________________ > Shape Yahoo! in your own image. Join our Network Research Panel today! > http://surveylink.yahoo.com/gmrs/yahoo_panel_invite.asp?a=7 > ____________________________________________________________________________________ Building a website is a piece of cake. Yahoo! Small Business gives you all the tools to get online. http://smallbusiness.yahoo.com/webhosting
