Please see (a new answer here to your LP question): https://answers.launchpad.net/siesta/+question/465719
2017-02-20 18:34 GMT+01:00 Aurelio Gallardo Caparrós <aureliog...@gmail.com> : > Hi! > > I'm using siesta-4.1-b2 MPI compiled in a cluster. > spin-orbit calculations with more than one core stops the program in > Begin CG opt. move = 0 after start the scfi iterations > with the error: > > Error in Cholesky factorisation in cdiag > Error in Cholesky factorisation in cdiag > Stopping Program from Node: 3 > Error in Cholesky factorisation in cdiag > Stopping Program from Node: 2 > Error in Cholesky factorisation in cdiag > Stopping Program from Node: 0 > Stopping Program from Node: 1 > -------------------------------------------------------------------------- > MPI_ABORT was invoked on rank 2 in communicator MPI COMMUNICATOR 3 CREATE > FROM 0 > with errorcode 1. > > NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. > You may or may not see output from other processes, depending on > exactly when Open MPI kills them. > -------------------------------------------------------------------------- > > It runs with Diag.ParallelOverK .true. (If is set to F, all our siesta > version crashes in MPI) > > The program run corecctly with no spin polarization or one core run. > > Any ideas? > > thanks > > Aurelio. > > I'm using this fdf: > > # WSe2 a = 3.341 coord vect scaled > systemName siesta > SystemLabel siesta > NumberOfAtoms 3 > NumberOfSpecies 2 > %block ChemicalSpeciesLabel > 1 74 W > 2 34 Se > %endblock ChemicalSpeciesLabel > PAO.BasisType split > PAO.BasisSize DZP > #W (74) 4.052, 3.517(6s); 6.510, 4.342(5d); 5.459(6p) > %block PAO.Basis > W 3 > n=6 0 2 > 4.052 3.517 > 1.000 1.000 > n=6 1 1 > 5.459 > 1.000 > n=5 2 2 > 6.510 4.342 > 1.000 1.000 > #Se (34) 7.554, 4.189(4s); 5.810, 4.309(4p); 3.708(3d) > Se 3 > n=4 0 2 > 7.554 4.189 > 1.000 1.000 > n=4 1 2 > 5.810 4.309 > 1.000 1.000 > n=3 2 1 > 3.708 > 1.000 > %endblock PAO.Basis > LatticeConstant 3.341 Ang > %block LatticeVectors > 1.773 -3.072 0.000 > 1.773 3.072 0.000 > 0.000 0.000 30.807 > %endblock LatticeVectors > AtomicCoordinatesFormat ScaledByLatticeVectors > %block AtomicCoordinatesAndAtomicSpecies > 0.000 0.000 0.000 1 W > 0.667 -0.333 -0.057 2 Se > 0.667 -0.333 0.057 2 Se > %endblock AtomicCoordinatesAndAtomicSpecies > MeshCutoff 400.0 Ry > kgrid_cutoff 80.0 Bohr > MaxSCFIterations 300 > DM.MixingWeight 0.2 > DM.NumberPulay 5 > DM.Tolerance 1.d-6 > DM.UseSaveDM .true. > ElectronicTemperature 25 meV > SolutionMethod Diagon > Diag.DivideAndConquer .false. > Diag.NoExpert .true. > XC.functional GGA > XC.authors PBE > Spin spin-orbit > Diag.ParallelOverK .true. > MD.TypeOfRun cg > MD.VariableCell .false. > MD.NumCGsteps 500 > MD.MaxForceTol 0.01 eV/Ang > writeCoorXmol .true. > writeDenchar .true. > WriteEigenvalues .true. > WriteKbands .false. > WriteBands .false. > WriteWaveFunctions .false. > WriteMullikenPop 1 > -- Kind regards Nick
