It is definitely a problem with your compilation. siesta works fine for me on all machines at JSCC.
>Well, I'm quite sure that the OS on that computer has been reinstalled this >spring, so it's unlikely that something is outdated. I'm not sure if the >compilation options were exactly the same, I'll have to check it. What I'm >sure about is that it's not a problem of the OS or MPICH or something like >that, it's just that I did something wrong. > >2006/12/7, Sebastien LeRoux <[EMAIL PROTECTED]>: >> >> Dear Vasilii, >> >> I had this problem few weeks ago running CG calculations on GeS2, >> I solved it first by checking that all lib and code (lapack, blas, >> scalapack, blacs, mpich(c-part, f90-part), siesta) >> have been compiled using exactly the same compilation options. If >> already done then you may have to update >> general lib and tool on your system (glibc, gnu binutils, gnu make ... I >> had an old Kernel (2.4.7) >> and old lib/tools on my system) ... That is indeed a problem of >> compilation, but I think >> that somehow the intel compilers v9 and/or the pre-compilation utilities >> (make, configure ...gnu binutils in general) are using 'recent' options >> and/or lib which may not be >> undestood by old versions and so not applied. >> Then you will have to recompile everything. >> If you are working (as I understand) on a pentium 4 arch system you can >> use exactly >> the same options I used in my guide and be shure it works fine. >> >> >> Sйbastien Le Roux >> >> PS: In my case the error in the Cholesky diagonalistion was due to the >> explosion (there is no >> other word) of one force in the caclulation. You can check it few steps >> before the break, >> if one component of the forces is increasing too much (in my case from >> 0.05 ev/A to ~50 eV/A >> in 4 steps !!!) >> >> -- >> ==================================================== >> Sйbastien Le Roux >> Doctorant >> LPMC-Institut C. Gerhardt UMR 5253 >> CC003 >> Universitй de Montpellier II >> Place E. Bataillon >> 34095 MONTPELLIER cedex 05 >> E mail: [EMAIL PROTECTED] >> Tel: +33(0)4.67.14.41.21 >> Fax: +33(0)4.67.14.41.90 >> ==================================================== >>
