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Segmentation fault : NEGF step.1 The calculations for leads Date: 2014/09/04 15:51 Name: Lee Hello, Now I try to use NEGF. When I calculate leads, there is a segmentation fault if I use more than 2 CPUs. ******************* MD= 1 SCF= 1 ******************* <Band> Solving the eigenvalue problem... KGrids1: -0.47500 -0.42500 -0.37500 -0.32500 -0.27500 -0.22500 -0.17500 -0.12500 -0.07500 -0.02500 0.02500 0.07500 0.12500 0.17500 0.22500 0.27500 0.32500 0.37500 0.42500 0.47500 KGrids2: -0.47500 -0.42500 -0.37500 -0.32500 -0.27500 -0.22500 -0.17500 -0.12500 -0.07500 -0.02500 0.02500 0.07500 0.12500 0.17500 0.22500 0.27500 0.32500 0.37500 0.42500 0.47500 KGrids3: -0.47500 -0.42500 -0.37500 -0.32500 -0.27500 -0.22500 -0.17500 -0.12500 -0.07500 -0.02500 0.02500 0.07500 0.12500 0.17500 0.22500 0.27500 0.32500 0.37500 0.42500 0.47500 <Band_DFT> Eigen, time=254.182428 mpiexec: Warning: tasks 0-1 died with signal 11 (Segmentation fault). However, if I use only 1 CPU, I can get a good result with same input and binary. Please let me know how can solve this problem. Sincerely yours,

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Re: Segmentation fault : NEGF step.1 The calculations for leads ( No.1 ) Date: 2014/09/15 22:01 Name: Artem Pulkin  <artem.pulkin@epfl.ch> Hi! What do you mean by "use only 1 CPU"? Is it "mpirun -n 1 openmx"? Or just "openmx"? If it is the second case than try compiling with OpenMPI. Artem

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