Cherry, What kind of fortran compiler doesn't work for you? What is an output from 'ulimit' ?
sergey 06.06.07, 03:41, Cherry Y. Yates <[EMAIL PROTECTED]>: > 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
