Dear Kuilin Lu,
Thanks a lot for your comprehensive information , actually I use 32
bit ubuntu 11.10 ( memory :3.4 GB ,Disk: 320 GB, Processor: intel
pentium(r) cpu G620 ) gfortran is my compiler and use serial siesta 3.1. so
u think is that ok to do my calculation with a smaller size box(like 30 or
35 Ang)? or do u have any recommendation?
Best, Sf kshp
InitMesh: MESH = 480 x 480 x 480 = 110592000
InitMesh: Mesh cutoff (required, used) = 300.000 314.455 Ry
alloc_err: allocate error
alloc_err: allocate status error 5014
alloc_err: array CG requested by poison
alloc_err: dim, lbound, ubound: 1 1 2
alloc_err: dim, lbound, ubound: 2 1********
alloc_err: allocate error
ERROR STOP from Node: 0
ERROR STOP from Node: 0
On Fri, May 25, 2012 at 12:33 PM, kuilin lu <[email protected]> wrote:
> Dear sf kshp,
> Without further related information, it might seem difficult to
> make determination. I could only guess it is caused by lack of memory.
> Do you have enough memory or some kind of memory usage limitation in
> your system? 45 Ang box and 300 Ry MeshCutoff is not small, I guess
> your system need at lease 3GB memory if you run in serial mode, So you
> could compile siesta in 64 bit mode.
> "further related information" includes: Siesta version, compiler
> version, compiling options, parallel or serial, program's output about
> error, etc.
>
> Best wishes,
> Kuilin
>
> On 5/24/12, sf kshp <[email protected]> wrote:
> > Dear Siesta Users,
> > as I increase meshcutoff allocate error was ocured, and the system under
> > compute is not a large system(include diphenile+methyl) any help will be
> > appreciate
> > Best S.F
> >
> > # Created by GDIS version 0.90.0
> > #
> >
> > SystemLabel 2b-methyl-300
> >
> > NumberOfAtoms 25
> >
> > NumberOfSpecies 2
> > %block ChemicalSpeciesLabel
> > 1 6 C
> > 2 1 H
> > %endblock ChemicalSpeciesLabel
> >
> > AtomicCoordinatesFormat NotScaledCartesianAng
> > %block AtomicCoordinatesAndAtomicSpecies
> > -0.634440000 1.108420000 -0.052610000 1
> > 0.756100000 1.215000000 0.098510000 1
> > 1.539610000 0.072890000 0.177750000 1
> > 0.931550000 -1.172340000 0.105320000 1
> > -0.458800000 -1.270840000 -0.046640000 1
> > -1.294930000 -0.136410000 -0.131180000 1
> > -2.784290000 -0.247880000 -0.293550000 1
> > -3.442490000 -1.493110000 -0.359980000 1
> > -4.830980000 -1.601290000 -0.512220000 1
> > -5.616270000 -0.460220000 -0.602460000 1
> > -5.017630000 0.796420000 -0.540710000 1
> > -3.620420000 0.887160000 -0.389980000 1
> > -1.181090000 2.043800000 -0.105930000 2
> > 1.218880000 2.196150000 0.153610000 2
> > 2.617210000 0.152300000 0.295240000 2
> > 1.533280000 -2.075220000 0.166100000 2
> > -0.863330000 -2.276810000 -0.096790000 2
> > -2.894840000 -2.427740000 -0.295110000 2
> > -5.293710000 -2.583650000 -0.559510000 2
> > -6.692850000 -0.555160000 -0.720460000 2
> > -5.864670000 2.031340000 -0.639350000 1
> > -3.199120000 1.886860000 -0.349810000 2
> > -5.262900000 2.941930000 -0.552550000 2
> > -6.607580000 2.044070000 0.164850000 2
> > -6.378760000 2.059110000 -1.605460000 2
> > %endblock AtomicCoordinatesAndAtomicSpecies
> >
> >
> > #basis set defenition
> > PAO.BasisType split
> > PAO.BasisSize DZP
> > PAO.SplitNorm 0.18
> > PAO.EnergyShift 125 meV
> >
> > #structrul information
> > LatticeConstant 45 Ang
> > %block LatticeVectors
> > 1.0 0.0 0.0
> > 0.0 1.0 0.0
> > 0.0 0.0 1.0
> > %endblock LatticeVectors
> >
> >
> > #solution method
> > Harris_functional false
> > SolutionMethod diagon
> > XC.functional LDA
> > XC.Authors PZ
> > SpinPolarized false
> >
> > #convergence parameters
> > MeshCutoff 300 Ry
> > MaxSCFIterations 100
> > DM.NumberPulay 5
> > DM.MixingWeight 0.25
> >
>
