[Octopus-users] octopus-1.4 with ifort 8.1 on SGI Altix 350
marques at teor.fis.uc.pt
Sat May 14 13:30:43 WEST 2005
Dear Fa-Gung Fan
It is indeed a strange behavior. I have no idea why it happens. In any
case, you can skip the LCAO step, by just adding "LCAOStart = no" to the
input file. The code will still converge although slower.
Sex, 2005-05-13 às 12:47 -0400, Fan, Fa-gung escreveu:
> Dear users and developers:
> I compiled octopus 1.4 on an SGI Altix 350 system (running Linux) with
> Intel Fortran compiler 8.1 (ifort). fftw-2.1.5 was used, and the
> BLAS/Lapack in lscs library were used. The code seemed to compile OK.
> When tested with /share/octopus/samples/Na2, it worked. However, with
> “bench-gs” in the same directory, it terminated with a Segmentation
> fault when it got to "call X(lalg_gemm)(np*dim, nset, norbs, R_TOTYPE
> (M_ONE), ...)" in subroutine "lcao_wf".
> Also tested with C2H2 and SiH4, it worked for these two cases as
> Any clue why this happened?
> Fa-Gung Fan
> Octopus-users mailing list
> Octopus-users at tddft.org
More information about the Octopus-users