Dear Sergey,
I used the ifort compiler. What is "ulimit"? I grep all the output files and
the source codes, but didn't find anything called "ulimit"...
By the way, I found an interesting timing of the serial version of SIESTA
compiled by ifort comparing with that compiled by pgf90. Both are using the
acml library.
For a small system (~50 orbitals, 12-kpt, 14 SCF)
CPU-time
serial (ifort) 65.2
parallel (ifort) 1-proc 72.6
serial (pgf90) 101.0
However for a big system (~3000 orbitals, 1-kpt, 2 SCF)
CPU-time
serial (ifort) 7124
parallel (ifort) 1-proc 3110
serial (pgf90) 3125
i.e., for small systems, ifort is better than pgf90; for big systems, the
1-proc "parallel" is the same as sequential pgf90, but I don't understand why
the sequential ifort one is that bad! But both parallel and serial ifort SIESTA
CANNOT create the .WFS file of the big system, they only work for the small
system.
Thanks, I hope you can figure it out, especially why the ifort version fails in
computing the .WFS file.
Cherry
--- Sergey Lisenkov <[EMAIL PROTECTED]> wrote:
> 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
> > >
> > >
> > >
> > >
> > >
> > >
> >
>
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