Hi all, I had downloaded academic version of siesta from (http://icmab.cat/leem/siesta/).. I am using Siesta 3.1 I am using Parallel Siesta with intel compilers (Version 12.1). We are using IntelMPI (4.0) and mkl library
For Compilation I followed the steps at mentioned at http://www.hpckp.org/index.php/articles-tutorials/148-howto-siesta-30rc2-wib I am getting error as siesta: WARNING: Atoms 237 244 too close: rij = 0.395531 Ang New_DM. Step: 110 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Error in Cholesky factorisation in rdiag ERROR STOP from Node: 14 Error in Cholesky factorisation in rdiag ERROR STOP from Node: 14 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 14 Error in Cholesky factorisation in rdiag ERROR STOP from Node: 10 Error in Cholesky factorisation in rdiag I tried to search in archive, by reading few of the posts I tried to run Siesta with (Diag.ParallelOverK T Diag.DivideAndConquer F) I am able to complete the run. But I want to use default parameters (i.e. with DivideAndConquer T). How should I proceed? What can be the reason for failure? What other alternatives I can try while compiling siesta? Thanks & Regards, Sandip.
