Yes, zubrówka is typical drink in Poland:) Thank's at all for information. Do you think that the problem is connected only with bugs in compiler not with potential bugs in siesta?. I mean that maybe intel fortran sees some bugs in siesta (that's why during compilation some warnings apears) which cannot see g95 compiler?
Best wishes Magdalena 2010/3/13 Marcos Veríssimo Alves <[email protected]> > 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 > >> > > >> > > > > > >
