Dear siesta users, When I tried to do the Ex1 of Barcelona 07 - CH4, there came something wrong with setting the PAO.BasisSize to be DZP and running the siesta in parallel. And I compiled the siesta with impi. Here is the wrong message:
stepf: Fermi-Dirac step function forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source siesta 00000000004AA7ED Unknown Unknown Unknown siesta 0000000000498890 Unknown Unknown Unknown siesta 00000000005E0FA2 Unknown Unknown Unknown siesta 000000000046316C Unknown Unknown Unknown libc.so.6 0000003F9681D994 Unknown Unknown Unknown siesta 0000000000463079 Unknown Unknown Unknown rank 7 in job 1 node18c.emlab_58968 caused collective abort of all ranks exit status of rank 7: return code 174 and the input file: #General system specifications SystemName CH4 molecule SystemLabel ch4 NumberOfAtoms 5 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 6 C # Species index, atomic number, species label 2 1 H # Species index, atomic number, species label %endblock ChemicalSpeciesLabel #Atomic coordinates AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.000 0.000 0.000 1 1.219 -0.284 -0.377 2 -0.284 1.219 -0.377 2 -0.140 -0.140 1.219 2 -0.833 -0.833 -0.503 2 %endblock AtomicCoordinatesAndAtomicSpecies # Basis set definition PAO.EnergyShift 250 meV PAO.SplitNorm 0.15 PAO.BasisSize DZP #Real space grid MeshCutoff 10.0 Ry # Convergence of SCF MaxSCFIterations 50 DM.MixingWeight 0.9 DM.NumberPulay 2 # Type of solution (diagon is the default for less than 100 atoms) SolutionMethod diagon If I set the PAO.BasisSize to be DZ or SZ or do not run the siesta in parallel, the calculation will finish successfully. In addition, there is 8 nodes of my cluster and I run the program with the command mpirun -r ssh -np X siesta < ch4.fdf, (X is the number of the nodes I needed). If X < 8, the calculation will finish successfully even setting the PAO.BasisSize to be DZP. What's the problem? How can I run the program with 8 nodes, meanwhile setting the PAO.BasisSize to be DZP? Any suggestion will be appriciated. Thank you in advance! Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: [email protected]
