Dear Sir/Madam, I have successfully compiled the siesta-parallel using the intel compiler (ifort, intel mkl, intelmpi). The steps are-
cd siesta-3.2/Obj/ sh ../Src/obj_setup.sh ../Src/configure –enable-mpi vi arch.make Then I edit the arch.make and given the path of SCALAPACK_LIBS, BLAS_LIBS LAPACK_LIBS, BLACS_LIBS. But, when I am trying to run the siesta parallel, I got problem. The run starts successfully but, after “ New_DM. Step: 1” I met the following error- …………………………………………………………………………………………………………………………………………………………… New_DM. Step: 1 Initializing Density Matrix... InitMesh: MESH = 60 x 60 x 216 = 777600 InitMesh: Mesh cutoff (required, used) = 525.000 548.583 Ry * Maximum dynamic memory allocated = 21 MB stepf: Fermi-Dirac step function Fermid: Iteration has not converged. Fermid: Iteration has not converged. Fermid: Iteration has not converged. Fermid: Iteration has not converged. Fermid: Iteration has not converged. Fermid: Iteration has not converged. ERROR STOP from Node: 12 Fermid: Iteration has not converged. ERROR STOP from Node: 28 Fermid: Iteration has not converged. ERROR STOP from Node: 30 Fermid: Iteration has not converged. ERROR STOP from Node: 27 ERROR STOP from Node: 19 Fermid: Iteration has not converged. ERROR STOP from Node: 35 Fermid: Iteration has not converged. Fermid: Iteration has not converged. ERROR STOP from Node: 55 Fermid: Iteration has not converged. Fermid: Iteration has not converged. ERROR STOP from Node: 56 ………………………………………………………………………… I have taken different input file (which already run successfully in another machine), but all the time same error appeared. Now my questions are- Why this error appeared? Is there anything wrong in my installation? Do I miss anything? Could anyone please guide me to fix this problem? Here I have attached the output file and arch.make for details information. Thanking you. Sincerely Barnali Bhattacharya Ph.D student, Physics Department Assam University, Silchar.
arch.make
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GRAPHENE_22.out
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