Hi, Kuilin I read your reply to sf kshp, and want to ask a question is how to compile Siesta in 64 bit mode?
Thank you Fei Mao > -----原始邮件----- > 发件人: "kuilin lu" <[email protected]> > 发送时间: 2012年5月25日 星期五 > 收件人: [email protected] > 抄送: > 主题: Re: [SIESTA-L] allocation error > > 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 > >
