Hi everyone, Just a quick follow up on the NaN errors I have been running into with Siesta 2.0. It looks like the error occurs in the cdiag subroutine (cdiag.F) when pzheevd is called to solve the standard eigenvalue problem. I have tried changing the parameters of the run (i.e. DivideConquer, Set2D), but similar problems occur.
This means it is probably a problem with the scalapack library. Has anyone successfully compiled the parallel version of Siesta with lam-mpi 7.1.1 with intel compilers version 8 or 9? If they have, I would be interested in comparing your Bmake, SLmake input files for BLACS and SCALAPACK with what I am using. Thanks, Derek > > On 10/4/06, Derek A. Stewart <[EMAIL PROTECTED]> wrote: >> >> Hi all, >> >> I have been trying to get the parallel version of Siesta 2.0 to run >> with the intel compilers (version 8.1, MKL math libraries) and lam-mpi >> (7.1.1). I have no problems compiling the parallel version of siesta. >> However, when I run a calculation, I run into a problem which I have >> traced to the diagk.F file. Evidently the psi matrix >> psi(2,nuotot,nuo) which provides auxiliary space for the eigenvectors >> has NaN entries for nuo=1,2. The other entries (nuo=3-24) are fine. >> This can probably be traced to the cdiag subroutine called in this >> file and I am working on this. >> >> Has anyone run into this problem before? For my compilation, it appears >> to occur for general input files. The run has no problems for the >> serial >> case. >> >> Thanks, >> >> Derek >> >> ########################### >> Derek Stewart, Ph. D. >> 250 Duffield Hall >> Cornell Nanoscale Facility >> stewart (at) cnf.cornell.edu >> (607) 255-2856 >> >
