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performance against Siesta, any impression?
Date: 2011/05/25 00:23
Name: David


Dear All, has anybody compared the (serial/parallel) performance of the Openmx3.5 against Siesta? Is there any major differences in speed for example?
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Re: performance against Siesta, any impression? ( No.1 )
Date: 2011/05/25 11:47
Name: T.Ozaki

Hi,

As long as I know, there is no systematic comparison between two codes
with respect to computational (parallel) efficiency. If you are interested
in that, please report your comparison to share the information among users.

Regards,

TO
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Re: performance against Siesta, any impression? ( No.2 )
Date: 2011/05/29 03:43
Name: David


Dear Ozaki, for better comparison can you tell me how to speed up the following calculations, as much as i can. So far the same system is calculated faster with siesta (both compiled with gcc, and siesta uses its built in lapack)

# Definition of Atomic Species
Species.Number 1
<Definition.of.Atomic.Species
Au Au6.0-s3p3d2 Au_PBE # DZP?
Definition.of.Atomic.Species>

# Atoms
Atoms.Number 4
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU|FRAC
<Atoms.SpeciesAndCoordinates
1 Au 0.000000 0.000000 0.000000 9.5 9.5
2 Au 2.500000 0.000000 0.000000 9.5 9.5
3 Au 5.000000 0.000000 0.000000 9.5 9.5
4 Au 7.500000 0.000000 0.000000 9.5 9.5
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
10.0000 0.000000 0.00000
0.000000 20.000000 0.000000
0.000000 0.000000 20.000000
Atoms.UnitVectors>

# SCF or Electronic System
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 120.0 # default=150 (Ry)
scf.maxIter 90 # default=40
scf.EigenvalueSolver Krylov # DC|GDC|Cluster|Band|Krylov
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type Rmm-Diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 9.30 # default=0.30
scf.Min.Mixing.Weight 0.004 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 6 # default=6
scf.criterion 1.0e-4 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx

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Re: performance against Siesta, any impression? ( No.3 )
Date: 2011/05/29 21:42
Name: T.Ozaki

Hi,

I guess that the speed up ratio in the parallel computation may be limited to around
2 times for such a small system consisting of 4 atoms.

Best regards,

TO
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