On Fri, Mar 12, 2010 at 10:39 PM, Magdalena Birowska <[email protected]> wrote: > > Czesc Marcos, > > I see you know fluently polish:)
Indeed, I can also say "Please, one Zubrowka" in polish to a bartender, if necessary :) > When I compile both versions > of siesta by g95 -g -02 I had no problem to have finished > my calculation succesfully. Does anybody know what can be cause > that my calculation goes smoothly when I compile siesta by g95 and dosn't > when I use intel fortan? It's weird that you are having problems with Intel 10, not so much with Intel 11. However, I see you are using ifort 10.0; try downloading Intel 10.1 instead. I have been using intel 10.1 without any (obvious) problems. Is there any particular reason you should be using such an old version of siesta, as well? Intel is a pretty efficient free (of cost, that is) compiler, but it can be extremely buggy, as is often the case. For the compilation of siesta the best one so far is 10.1. g95 is safer, but not efficient at all. I would love to see it coming to the level of optimization of the intel compiler... Best of luck, Marcos > > > > 2010/3/9 Marcos Veríssimo Alves <[email protected]> >> >> Czesc Magdalena, >> >> It is not clear if you get the same error with both versions of the >> code. Could you please provide some information on your compilation? >> Compiler brand, compiler version, math libraries...? Serial, parallel? >> >> Cheers, >> >> Marcos >> >> On Tue, Mar 9, 2010 at 12:57 PM, Magdalena Birowska >> <[email protected]> wrote: >> > Dear siesta users, >> > >> > I calculated with siesta-trunk339 and also with siesta-2-0.1 following >> > input (at the end of this mail) >> > , and the error message below has appeared: >> > >> > outcell: Cell vector modules (Ang) : 11.760000 11.760000 >> > 11.760000 >> > outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 >> > 90.0000 >> > outcell: Cell volume (Ang**3) : 1626.3798 >> > New_DM. Step: 1 >> > Initializing Density Matrix... >> > >> > InitMesh: MESH = 160 x 160 x 160 = 4096000 >> > InitMesh: Mesh cutoff (required, used) = 450.000 511.596 Ry >> > alloc_err: allocate status error 5014 >> > alloc_err: array PhiOnMesh phi requested by unknown >> > alloc_err: dim, lbound, ubound: 1 1 8 >> > alloc_err: dim, lbound, ubound: 2 121638678 >> > alloc_err: allocate error >> > Stopping Program from Node: 0 >> > (END) alloc_err: allocate error >> > Stopping Program from Node: 0 >> > >> > Has anyone know what is the cause of this error? >> > Thank you for your help in advance. >> > >> > Best regards >> > Magdalena Birowska >> > >> > My Input file is following: >> > >> > SystemName GaAs >> > SystemLabel GaAs >> > # Output options >> > WriteCoorStep >> > WriteMullikenPop 1 >> > WriteCoorXmol true >> > # Species and atoms >> > NumberOfSpecies 3 >> > NumberOfAtoms 64 >> > %block ChemicalSpeciesLabel >> > 1 31 Ga >> > 2 33 As >> > 3 25 Mn >> > %endblock ChemicalSpeciesLabel >> > # Basis >> > PAO.EnergyShift 0.02 Ry >> > %block PAO.Basis >> > Ga 3 0.0 >> > n=4 0 2 >> > 0.0 0.0 >> > n=4 1 2 >> > 0.0 0.0 >> > n=3 2 2 >> > 0.0 0.0 >> > As 2 0.0 >> > n=4 0 2 >> > 0.0 0.0 >> > n=4 1 2 >> > 0.0 0.0 >> > Mn 3 0.0 >> > n=4 0 2 >> > 0.0 0.0 >> > n=4 1 2 >> > 0.0 0.0 >> > n=3 2 3 >> > 0.0 0.0 0.0 >> > %endblock PAO.Basis >> > >> > # Lattice >> > LatticeConstant 5.880 Ang >> > %block LatticeVectors >> > 2.00000 0.000000 0.000000 >> > 0.00000 2.000000 0.000000 >> > 0.00000 0.000000 2.000000 >> > %endblock LatticeVectors >> > KgridCutoff 12. Ang >> > MeshCutOff 450 Ry >> > %block BandLines >> > 1 1.00000 2.000000 0.000000 W >> > 10 1.00000 1.000000 1.000000 L >> > 12 0.00000 0.000000 0.000000 \Gamma >> > 10 0.00000 2.000000 0.000000 X >> > 10 1.00000 2.000000 0.000000 W >> > 12 0.00000 0.000000 0.000000 \Gamma >> > %endblock BandLines >> > xc.functional GGA # Exchange-correlation functional >> > xc.authors PBE # Exchange-correlation version >> > SpinPolarized false # Logical parameters are: yes or no >> > >> > MD.UseSaveCG true >> > MD.UseSaveXV true >> > # SCF options >> > MaxSCFIterations 10000 # Maximum number of SCF iter >> > DM.MixingWeight 0.1 # New DM amount for next SCF cycle >> > DM.Tolerance 1.d-5 # Tolerance in maximum difference >> > # between input and output DM >> > DM.UseSaveDM true # to use continuation files >> > DM.NumberPulay 3 >> > SolutionMethod diagon # OrderN or Diagon >> > ElectronicTemperature 25 meV # Temp. for Fermi smearing >> > #MD options >> > MD.VariableCell true >> > MD.TypeOfRun cg # Type of dynamics: >> > MD.NumCGsteps 1000 # Number of CG steps for >> > # coordinate optimization >> > MD.MaxCGDispl 0.5 Ang # Maximum atomic displacement >> > # in one CG step (Bohr) >> > MD.MaxForceTol 0.02 eV/Ang # Tolerance in the maximum >> > # atomic force (Ry/Bohr) >> > MD.MaxStressTol 0.01 GPa >> > WriteWaveFunctions .true. >> > #%block GeometryConstraints >> > #routine constr >> > #%endblock GeometryConstraints >> > # Atomic coordinates >> > AtomicCoordinatesFormat ScaledCartesian >> > AtomCoorFormatOut Ang >> > %block AtomicCoordinatesAndAtomicSpecies >> > 0.000000000000 0.000000000000 0.000000000000 1 >> > 0.500000000000 0.500000000000 0.000000000000 1 >> > 0.500000000000 0.000000000000 0.500000000000 1 >> > 0.000000000000 0.500000000000 0.500000000000 1 >> > 1.000000000000 0.000000000000 0.000000000000 1 >> > 0.000000000000 1.000000000000 0.000000000000 1 >> > 0.000000000000 0.000000000000 1.000000000000 1 >> > 1.000000000000 1.000000000000 1.000000000000 1 >> > 1.000000000000 1.000000000000 0.000000000000 1 >> > 1.000000000000 0.000000000000 1.000000000000 3 >> > 0.000000000000 1.000000000000 1.000000000000 3 >> > 1.500000000000 0.500000000000 0.000000000000 1 >> > 0.500000000000 1.500000000000 0.000000000000 1 >> > 0.500000000000 0.500000000000 1.000000000000 1 >> > 1.500000000000 1.500000000000 1.000000000000 1 >> > 1.500000000000 1.500000000000 0.000000000000 1 >> > 1.500000000000 0.500000000000 1.000000000000 1 >> > 0.500000000000 1.500000000000 1.000000000000 1 >> > 1.500000000000 0.000000000000 0.500000000000 1 >> > 0.500000000000 1.000000000000 0.500000000000 1 >> > 0.500000000000 0.000000000000 1.500000000000 1 >> > 1.500000000000 1.000000000000 1.500000000000 1 >> > 1.500000000000 1.000000000000 0.500000000000 1 >> > 1.500000000000 0.000000000000 1.500000000000 1 >> > 0.500000000000 1.000000000000 1.500000000000 1 >> > 1.000000000000 0.500000000000 0.500000000000 1 >> > 0.000000000000 1.500000000000 0.500000000000 1 >> > 0.000000000000 0.500000000000 1.500000000000 1 >> > 1.000000000000 1.500000000000 1.500000000000 1 >> > 1.000000000000 1.500000000000 0.500000000000 1 >> > 1.000000000000 0.500000000000 1.500000000000 1 >> > 0.000000000000 1.500000000000 1.500000000000 1 >> > 0.250000000000 0.250000000000 0.250000000000 2 >> > 0.750000000000 0.750000000000 0.250000000000 2 >> > 0.750000000000 0.250000000000 0.750000000000 2 >> > 0.250000000000 0.750000000000 0.750000000000 2 >> > 1.250000000000 0.250000000000 0.250000000000 2 >> > 0.250000000000 1.250000000000 0.250000000000 2 >> > 0.250000000000 0.250000000000 1.250000000000 2 >> > 1.250000000000 1.250000000000 1.250000000000 2 >> > 1.250000000000 1.250000000000 0.250000000000 2 >> > 1.250000000000 0.250000000000 1.250000000000 2 >> > 0.250000000000 1.250000000000 1.250000000000 2 >> > 1.750000000000 0.750000000000 0.250000000000 2 >> > 0.750000000000 1.750000000000 0.250000000000 2 >> > 0.750000000000 0.750000000000 1.250000000000 2 >> > 1.750000000000 1.750000000000 1.250000000000 2 >> > 1.750000000000 1.750000000000 0.250000000000 2 >> > 1.750000000000 0.750000000000 1.250000000000 2 >> > 0.750000000000 1.750000000000 1.250000000000 2 >> > 1.750000000000 0.250000000000 0.750000000000 2 >> > 0.750000000000 1.250000000000 0.750000000000 2 >> > 0.750000000000 0.250000000000 1.750000000000 2 >> > 1.750000000000 1.250000000000 1.750000000000 2 >> > 1.750000000000 1.250000000000 0.750000000000 2 >> > 1.750000000000 0.250000000000 1.750000000000 2 >> > 0.750000000000 1.250000000000 1.750000000000 2 >> > 1.250000000000 0.750000000000 0.750000000000 2 >> > 0.250000000000 1.750000000000 0.750000000000 2 >> > 0.250000000000 0.750000000000 1.750000000000 2 >> > 1.250000000000 1.750000000000 1.750000000000 2 >> > 1.250000000000 1.750000000000 0.750000000000 2 >> > 1.250000000000 0.750000000000 1.750000000000 2 >> > 0.250000000000 1.750000000000 1.750000000000 2 >> > %endblock AtomicCoordinatesAndAtomicSpeci >> > >> > > >
