Hi,
I'm an experienced user of VASP. Nowadays i'm trying to learn Siesta.
During my simple tests
i have realized that parallellization of Siesta is obviously poor
than VASP. I'm using latest intel
ifort (11) and mkl 10.1. My system is qual core xeon 2.33 with
infiniband (4 core in one node).
I've chosen "siesta-2.0.2/Tests/si64/" as input. To see the realistic
effects, i have increased kpoints
distorted 1 atom and increased mesh cut-off.
2CPU 4CPU 8CPU parallellization of vasp is nearly linear. However
siesta's performance is poor.
CLOCK results are as below.
2CPU -----------------
Start of run 0.000
-------------- end of scf step 65.702
-------------- end of scf step 123.005
-------------- end of scf step 179.978
-------------- end of scf step 236.833
-------------- end of scf step 293.613
-------------- end of scf step 350.316
-------------- end of scf step 407.082
-------------- end of scf step 463.780
-------------- end of scf step 520.457
-------------- end of scf step 577.072
-------------- end of scf step 633.713
-------------- end of scf step 690.372
-------------- end of scf step 747.105
-------------- end of scf step 803.680
-------------- end of scf step 860.304
-------------- end of scf step 916.886
-------------- end of scf step 920.865
--- end of geometry step 920.887
4CPU -----------------
Start of run 0.000
-------------- end of scf step 52.757
-------------- end of scf step 99.481
-------------- end of scf step 145.754
-------------- end of scf step 191.974
-------------- end of scf step 238.180
-------------- end of scf step 284.612
-------------- end of scf step 330.736
-------------- end of scf step 377.200
-------------- end of scf step 423.579
-------------- end of scf step 469.623
-------------- end of scf step 515.901
-------------- end of scf step 561.912
-------------- end of scf step 608.275
-------------- end of scf step 654.488
-------------- end of scf step 700.990
-------------- end of scf step 747.432
-------------- end of scf step 749.578
--- end of geometry step 749.604
End of run 749.843
8CPU -----------------
Start of run 0.000
-------------- end of scf step 57.490
-------------- end of scf step 106.014
-------------- end of scf step 154.452
-------------- end of scf step 202.971
-------------- end of scf step 251.328
-------------- end of scf step 299.604
-------------- end of scf step 348.336
-------------- end of scf step 396.550
-------------- end of scf step 445.203
-------------- end of scf step 493.459
-------------- end of scf step 541.900
-------------- end of scf step 590.203
-------------- end of scf step 638.980
-------------- end of scf step 687.550
-------------- end of scf step 735.906
-------------- end of scf step 784.315
-------------- end of scf step 785.593
--- end of geometry step 785.667
End of run 786.080
I've done more tests and observed no difference. Even serial version
is faster than some parallel jobs :(.
Am I doing something WRONG ?????
Thanks.
I'm sending my input and output file below.
#
-----------------------------------------------------------------------------
# FDF for a cubic c-Si supercell with 64 atoms
#
# E. Artacho, April 1999
#
-----------------------------------------------------------------------------
SystemName 64-atom silicon
SystemLabel si64
NumberOfAtoms 64
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 14 Si
%endblock ChemicalSpeciesLabel
PAO.BasisSize SZ
PAO.EnergyShift 300 meV
LatticeConstant 5.430 Ang
%block LatticeVectors
2.000 0.000 0.000
0.000 2.000 0.000
0.000 0.000 2.000
%endblock LatticeVectors
%block kgrid_Monkhorst_Pack
7 0 0 0.0
0 7 0 0.0
0 0 7 0.0
%endblock kgrid_Monkhorst_Pack
MeshCutoff 100.0 Ry
MaxSCFIterations 50 DM.MixingWeight 0.3
DM.NumberPulay 3 DM.Tolerance 1.d-4
DM.UseSaveDM SolutionMethod diagon ElectronicTemperature 25
meV MD.TypeOfRun cg
MD.NumCGsteps 0
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.04 eV/Ang
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.1000 0.1000 0.1000 1 # Si 1
0.250 0.250 0.250 1 # Si 2
0.000 0.500 0.500 1 # Si 3
0.250 0.750 0.750 1 # Si 4
0.500 0.000 0.500 1 # Si 5
0.750 0.250 0.750 1 # Si 6
0.500 0.500 0.000 1 # Si 7
0.750 0.750 0.250 1 # Si 8
1.000 0.000 0.000 1 # Si 9
1.250 0.250 0.250 1 # Si 10
1.000 0.500 0.500 1 # Si 11
1.250 0.750 0.750 1 # Si 12
1.500 0.000 0.500 1 # Si 13
1.750 0.250 0.750 1 # Si 14
1.500 0.500 0.000 1 # Si 15
1.750 0.750 0.250 1 # Si 16
0.000 1.000 0.000 1 # Si 17
0.250 1.250 0.250 1 # Si 18
0.000 1.500 0.500 1 # Si 19
0.250 1.750 0.750 1 # Si 20
0.500 1.000 0.500 1 # Si 21
0.750 1.250 0.750 1 # Si 22
0.500 1.500 0.000 1 # Si 23
0.750 1.750 0.250 1 # Si 24
0.000 0.000 1.000 1 # Si 25
0.250 0.250 1.250 1 # Si 26
0.000 0.500 1.500 1 # Si 27
0.250 0.750 1.750 1 # Si 28
0.500 0.000 1.500 1 # Si 29
0.750 0.250 1.750 1 # Si 30
0.500 0.500 1.000 1 # Si 31
0.750 0.750 1.250 1 # Si 32
1.000 1.000 0.000 1 # Si 33
1.250 1.250 0.250 1 # Si 34
1.000 1.500 0.500 1 # Si 35
1.250 1.750 0.750 1 # Si 36
1.500 1.000 0.500 1 # Si 37
1.750 1.250 0.750 1 # Si 38
1.500 1.500 0.000 1 # Si 39
1.750 1.750 0.250 1 # Si 40
1.000 0.000 1.000 1 # Si 41
1.250 0.250 1.250 1 # Si 42
1.000 0.500 1.500 1 # Si 43
1.250 0.750 1.750 1 # Si 44
1.500 0.000 1.500 1 # Si 45
1.750 0.250 1.750 1 # Si 46
1.500 0.500 1.000 1 # Si 47
1.750 0.750 1.250 1 # Si 48
0.000 1.000 1.000 1 # Si 49
0.250 1.250 1.250 1 # Si 50
0.000 1.500 1.500 1 # Si 51
0.250 1.750 1.750 1 # Si 52
0.500 1.000 1.500 1 # Si 53
0.750 1.250 1.750 1 # Si 54
0.500 1.500 1.000 1 # Si 55
0.750 1.750 1.250 1 # Si 56
1.000 1.000 1.000 1 # Si 57
1.250 1.250 1.250 1 # Si 58
1.000 1.500 1.500 1 # Si 59
1.250 1.750 1.750 1 # Si 60
1.500 1.000 1.500 1 # Si 61
1.750 1.250 1.750 1 # Si 62
1.500 1.500 1.000 1 # Si 63
1.750 1.750 1.250 1 # Si 64
%endblock AtomicCoordinatesAndAtomicSpecies
-------------------------
Siesta Version: siesta-2.0.2
Architecture : intel9-cmkl8-mpi
Compiler flags: mpiifort -O2 -mp
PARALLEL version
* Running on 8 nodes in parallel
Start of run: 18-FEB-2009 22:34:52
*********************** * WELCOME TO
SIESTA * *********************** reinit: Reading from standard input
************************** Dump of input data file
****************************
#
-----------------------------------------------------------------------------
# FDF for a cubic c-Si supercell with 64 atoms
#
# E. Artacho, April 1999
#
-----------------------------------------------------------------------------
SystemName 64-atom silicon
SystemLabel si64
NumberOfAtoms 64
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 14 Si
%endblock ChemicalSpeciesLabel
PAO.BasisSize SZ
PAO.EnergyShift 300 meV
LatticeConstant 5.430 Ang
%block LatticeVectors
2.000 0.000 0.000
0.000 2.000 0.000
0.000 0.000 2.000
%endblock LatticeVectors
%block kgrid_Monkhorst_Pack
7 0 0 0.0
0 7 0 0.0
0 0 7 0.0
%endblock kgrid_Monkhorst_Pack
MeshCutoff 100.0 Ry
MaxSCFIterations 50
DM.MixingWeight 0.3
DM.NumberPulay 3
DM.Tolerance 1.d-4
DM.UseSaveDM
SolutionMethod diagon
ElectronicTemperature 25 meV
MD.TypeOfRun cg
MD.NumCGsteps 0
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.04 eV/Ang
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
0.1000 0.1000 0.1000 1 # Si 1
0.250 0.250 0.250 1 # Si 2
0.000 0.500 0.500 1 # Si 3
0.250 0.750 0.750 1 # Si 4
0.500 0.000 0.500 1 # Si 5
0.750 0.250 0.750 1 # Si 6
0.500 0.500 0.000 1 # Si 7
0.750 0.750 0.250 1 # Si 8
1.000 0.000 0.000 1 # Si 9
1.250 0.250 0.250 1 # Si 10
1.000 0.500 0.500 1 # Si 11
1.250 0.750 0.750 1 # Si 12
1.500 0.000 0.500 1 # Si 13
1.750 0.250 0.750 1 # Si 14
1.500 0.500 0.000 1 # Si 15
1.750 0.750 0.250 1 # Si 16
0.000 1.000 0.000 1 # Si 17
0.250 1.250 0.250 1 # Si 18
0.000 1.500 0.500 1 # Si 19
0.250 1.750 0.750 1 # Si 20
0.500 1.000 0.500 1 # Si 21
0.750 1.250 0.750 1 # Si 22
0.500 1.500 0.000 1 # Si 23
0.750 1.750 0.250 1 # Si 24
0.000 0.000 1.000 1 # Si 25
0.250 0.250 1.250 1 # Si 26
0.000 0.500 1.500 1 # Si 27
0.250 0.750 1.750 1 # Si 28
0.500 0.000 1.500 1 # Si 29
0.750 0.250 1.750 1 # Si 30
0.500 0.500 1.000 1 # Si 31
0.750 0.750 1.250 1 # Si 32
1.000 1.000 0.000 1 # Si 33
1.250 1.250 0.250 1 # Si 34
1.000 1.500 0.500 1 # Si 35
1.250 1.750 0.750 1 # Si 36
1.500 1.000 0.500 1 # Si 37
1.750 1.250 0.750 1 # Si 38
1.500 1.500 0.000 1 # Si 39
1.750 1.750 0.250 1 # Si 40
1.000 0.000 1.000 1 # Si 41
1.250 0.250 1.250 1 # Si 42
1.000 0.500 1.500 1 # Si 43
1.250 0.750 1.750 1 # Si 44
1.500 0.000 1.500 1 # Si 45
1.750 0.250 1.750 1 # Si 46
1.500 0.500 1.000 1 # Si 47
1.750 0.750 1.250 1 # Si 48
0.000 1.000 1.000 1 # Si 49
0.250 1.250 1.250 1 # Si 50
0.000 1.500 1.500 1 # Si 51
0.250 1.750 1.750 1 # Si 52
0.500 1.000 1.500 1 # Si 53
0.750 1.250 1.750 1 # Si 54
0.500 1.500 1.000 1 # Si 55
0.750 1.750 1.250 1 # Si 56
1.000 1.000 1.000 1 # Si 57
1.250 1.250 1.250 1 # Si 58
1.000 1.500 1.500 1 # Si 59
1.250 1.750 1.750 1 # Si 60
1.500 1.000 1.500 1 # Si 61
1.750 1.250 1.750 1 # Si 62
1.500 1.500 1.000 1 # Si 63
1.750 1.750 1.250 1 # Si 64
%endblock AtomicCoordinatesAndAtomicSpecies
************************** End of input data file
*****************************
reinit:
-----------------------------------------------------------------------
reinit: System Name: 64-atom silicon reinit:
-----------------------------------------------------------------------
reinit: System Label: si64 reinit:
-----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals
----------
Species number: 1 Label: Si Atomic number: 14
Ground state valence configuration: 3s02 3p02
Reading pseudopotential information in formatted form from Si.psf
For Si, standard SIESTA heuristics set lmxkb to 2
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
Si Z= 14 Mass= 28.090 Charge= 0.0000
Lmxo=1 Lmxkb=2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=3
n=1 nzeta=1 polorb=0
vcte: 0.0000 rinn: 0.0000 rcs:
0.0000 lambdas: 1.0000 L=1 Nsemic=0 Cnfigmx=3
n=1 nzeta=1 polorb=0
vcte: 0.0000 rinn: 0.0000 rcs:
0.0000 lambdas: 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for Si (Z = 14)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins read_vps: Valence configuration
(pseudopotential and basis set generation):
3s( 2.00) rc: 1.89
3p( 2.00) rc: 1.89
3d( 0.00) rc: 1.89
Total valence charge: 4.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 2.5494
V l=1 = -2*Zval/r beyond r= 2.5494
V l=2 = -2*Zval/r beyond r= 2.5494
All V_l potentials equal beyond r= 1.8652
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.5494
Using large-core scheme for Vlocal
atom: Estimated core radius 2.54944
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.85303
atom: Maximum radius for r*vlocal+2*Zval: 2.58151
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.936440 el= -0.796617 Ekb= 4.661340 kbcos=
0.299756
l= 1 rc= 1.936440 el= -0.307040 Ekb= 1.494238 kbcos=
0.301471
l= 2 rc= 1.936440 el= 0.002313 Ekb= -2.808672 kbcos=
-0.054903
KBgen: Total number of Kleinman-Bylander projectors: 9
atom:
-------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 3s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.022049 Ry
izeta = 1
lambda = 1.000000
rc = 4.883716
energy = -0.773554
kinetic = 0.585471
potential(screened) = -1.359025
potential(ionic) = -3.840954
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 3p
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.022049 Ry
izeta = 1
lambda = 1.000000
rc = 6.116033
energy = -0.285742
kinetic = 0.892202
potential(screened) = -1.177944
potential(ionic) = -3.446720
atom: Total number of Sankey-type orbitals: 4
atm_pop: Valence configuration(local Pseudopot. screening):
3s( 2.00)
3p( 2.00) Vna: chval, zval: 4.00000 4.00000
Vna: Cut-off radius for the neutral-atom potential: 6.116033
atom:
_________________________________________________________________________
prinput: Basis input
----------------------------------------------------------
PAO.BasisType split %block ChemicalSpeciesLabel
1 14 Si # Species index, atomic number,
species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Si 2 # Species label, number of l-shells
n=3 0 1 # n, l, Nzeta
4.884 1.000 n=3 1 1 # n, l, Nzeta
6.116 1.000 %endblock PAO.Basis
prinput:
----------------------------------------------------------------------
siesta: ******************** Simulation parameters
****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default
values,
siesta: can be found in file out.fdf
siesta:
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in units of alat)
redata: SpinPolarized run = F
redata: Non-Collinear-spin run = F
redata: Number of spin components = 1
redata: Long output = F
redata: Number of Atomic Species = 1
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = NO
redata: Mesh Cutoff = 100.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 50
redata: Performing Pulay mixing using = 3 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: New DM Mixing Weight = 0.3000
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.000100
redata: Require Energy convergence for SCF = F
redata: DM Energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = T
redata: Electronic Temperature = 0.0018 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = CG coord. optimization
redata: Variable cell = F
redata: Use continuation files for CG = F
redata: Max atomic displ per move = 0.1890 Bohr
redata: Maximum number of CG moves = 0
redata: Force tolerance = 0.0016 Ry/Bohr
redata:
***********************************************************************
siesta: Atomic coordinates (Bohr) and species
siesta: 1.02612 1.02612 1.02612 1 1
siesta: 2.56530 2.56530 2.56530 1 2
siesta: 0.00000 5.13061 5.13061 1 3
siesta: 2.56530 7.69591 7.69591 1 4
siesta: 5.13061 0.00000 5.13061 1 5
siesta: 7.69591 2.56530 7.69591 1 6
siesta: 5.13061 5.13061 0.00000 1 7
siesta: 7.69591 7.69591 2.56530 1 8
siesta: 10.26122 0.00000 0.00000 1 9
siesta: 12.82652 2.56530 2.56530 1 10
siesta: 10.26122 5.13061 5.13061 1 11
siesta: 12.82652 7.69591 7.69591 1 12
siesta: 15.39183 0.00000 5.13061 1 13
siesta: 17.95713 2.56530 7.69591 1 14
siesta: 15.39183 5.13061 0.00000 1 15
siesta: 17.95713 7.69591 2.56530 1 16
siesta: 0.00000 10.26122 0.00000 1 17
siesta: 2.56530 12.82652 2.56530 1 18
siesta: 0.00000 15.39183 5.13061 1 19
siesta: 2.56530 17.95713 7.69591 1 20
siesta: 5.13061 10.26122 5.13061 1 21
siesta: 7.69591 12.82652 7.69591 1 22
siesta: 5.13061 15.39183 0.00000 1 23
siesta: 7.69591 17.95713 2.56530 1 24
siesta: 0.00000 0.00000 10.26122 1 25
siesta: 2.56530 2.56530 12.82652 1 26
siesta: 0.00000 5.13061 15.39183 1 27
siesta: 2.56530 7.69591 17.95713 1 28
siesta: 5.13061 0.00000 15.39183 1 29
siesta: 7.69591 2.56530 17.95713 1 30
siesta: 5.13061 5.13061 10.26122 1 31
siesta: 7.69591 7.69591 12.82652 1 32
siesta: 10.26122 10.26122 0.00000 1 33
siesta: 12.82652 12.82652 2.56530 1 34
siesta: 10.26122 15.39183 5.13061 1 35
siesta: 12.82652 17.95713 7.69591 1 36
siesta: 15.39183 10.26122 5.13061 1 37
siesta: 17.95713 12.82652 7.69591 1 38
siesta: 15.39183 15.39183 0.00000 1 39
siesta: 17.95713 17.95713 2.56530 1 40
siesta: 10.26122 0.00000 10.26122 1 41
siesta: 12.82652 2.56530 12.82652 1 42
siesta: 10.26122 5.13061 15.39183 1 43
siesta: 12.82652 7.69591 17.95713 1 44
siesta: 15.39183 0.00000 15.39183 1 45
siesta: 17.95713 2.56530 17.95713 1 46
siesta: 15.39183 5.13061 10.26122 1 47
siesta: 17.95713 7.69591 12.82652 1 48
siesta: 0.00000 10.26122 10.26122 1 49
siesta: 2.56530 12.82652 12.82652 1 50
siesta: 0.00000 15.39183 15.39183 1 51
siesta: 2.56530 17.95713 17.95713 1 52
siesta: 5.13061 10.26122 15.39183 1 53
siesta: 7.69591 12.82652 17.95713 1 54
siesta: 5.13061 15.39183 10.26122 1 55
siesta: 7.69591 17.95713 12.82652 1 56
siesta: 10.26122 10.26122 10.26122 1 57
siesta: 12.82652 12.82652 12.82652 1 58
siesta: 10.26122 15.39183 15.39183 1 59
siesta: 12.82652 17.95713 17.95713 1 60
siesta: 15.39183 10.26122 15.39183 1 61
siesta: 17.95713 12.82652 17.95713 1 62
siesta: 15.39183 15.39183 10.26122 1 63
siesta: 17.95713 17.95713 12.82652 1 64
initatomlists: Number of atoms, orbitals, and projectors: 64
256 576
siesta: System type = bulk * ProcessorY, Blocksize: 2 24
siesta: k-grid: Number of k-points = 196
siesta: k-grid: Cutoff (effective) = 38.010 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 7 0 0 0.000
siesta: k-grid: 0 7 0 0.000
siesta: k-grid: 0 0 7 0.000
Naive supercell factors: 2 2 2
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 512 2048 4608
* Maximum dynamic memory allocated = 2 MB
siesta: ==============================
Begin CG move = 0
==============================
superc: Internal auxiliary supercell: 2 x 2 x 2 = 8
superc: Number of atoms, orbitals, and projectors: 512 2048 4608
outcell: Unit cell vectors (Ang):
10.860000 0.000000 0.000000
0.000000 10.860000 0.000000
0.000000 0.000000 10.860000
outcell: Cell vector modules (Ang) : 10.860000 10.860000
10.860000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000
90.0000
outcell: Cell volume (Ang**3) : 1280.8241
iodm: Reading Density Matrix from files
InitMesh: MESH = 72 x 72 x 72 = 373248
InitMesh: Mesh cutoff (required, used) = 100.000 121.481 Ry
* Maximum dynamic memory allocated = 16 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Eions = 12185.667955
siesta: Ena = 3677.030483
siesta: Ekin = 2533.047298
siesta: Enl = 968.173549
siesta: DEna = 223.889159
siesta: DUscf = 7.221156
siesta: DUext = 0.000000
siesta: Exc = -2052.773864
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -6831.494141
siesta: Etot = -6829.080174
siesta: FreeEng = -6829.080174
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -6831.4941 -6829.0802 -6829.0802 0.8471 -4.1021
timer: Routine,Calls,Time,% = IterSCF 1 409.882 95.74
elaps: Routine,Calls,Wall,% = IterSCF 1 54.954 95.62
siesta: 2 -6991.2181 -6793.0431 -6793.0595 2.3562 -3.2951
siesta: 3 -6824.7451 -6820.1704 -6820.2293 0.1763 -3.3640
siesta: 4 -6824.5535 -6820.5807 -6820.5807 0.1358 -3.3201
siesta: 5 -6824.5095 -6822.2506 -6822.2506 0.0365 -3.3021
siesta: 6 -6824.4949 -6823.4785 -6823.4785 0.0209 -3.2419
siesta: 7 -6824.4898 -6823.7839 -6823.7839 0.0098 -3.2572
siesta: 8 -6824.4891 -6824.0534 -6824.0534 0.0068 -3.2609
siesta: 9 -6824.4887 -6824.2947 -6824.2947 0.0034 -3.2623
siesta: 10 -6824.4887 -6824.4058 -6824.4058 0.0022 -3.2616
siesta: 11 -6824.4886 -6824.4619 -6824.4619 0.0013 -3.2621
siesta: 12 -6824.4886 -6824.5091 -6824.5091 0.0006 -3.2601
siesta: 13 -6824.4886 -6824.5173 -6824.5173 0.0003 -3.2612
siesta: 14 -6824.4886 -6824.5084 -6824.5084 0.0002 -3.2607
siesta: 15 -6824.4886 -6824.4984 -6824.4984 0.0001 -3.2617
siesta: 16 -6824.4886 -6824.4945 -6824.4945 0.0001 -3.2614
siesta: E_KS(eV) = -6824.4909
siesta: E_KS - E_eggbox = -6824.4909
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.003537 -0.003538 0.000192
----------------------------------------
Max 38.428666
Res 6.467893 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 38.428666 constrained
Stress-tensor-Voigt (kbar): -89.67 -89.67 -89.67
-35.32 -35.32 -35.32
Target enthalpy (eV/cell) -6824.4909
* Maximum dynamic memory allocated = 18 MB
siesta: Program's energy decomposition (eV):
siesta: Eions = 12185.667955
siesta: Ena = 3677.030483
siesta: Ekin = 2539.205733
siesta: Enl = 967.468346
siesta: DEna = 224.163197
siesta: DUscf = 5.849143
siesta: DUext = 0.000000
siesta: Exc = -2052.539858
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -6824.488618
siesta: Etot = -6824.490910
siesta: FreeEng = -6824.490910
siesta: Final energy (eV):
siesta: Kinetic = 2539.205733
siesta: Hartree = 403.167281
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -2052.539858
siesta: Ion-electron = -3058.454032
siesta: Ion-ion = -4655.870035
siesta: Ekinion = 0.000000
siesta: Total = -6824.490910
siesta: Atomic forces (eV/Ang):
siesta: 1 -38.428666 -38.428665 -38.428665
siesta: 2 34.546099 34.546099 34.546159
siesta: 3 0.093356 0.525941 0.526005
siesta: 4 0.038862 0.015971 0.016038
siesta: 5 0.525942 0.093356 0.526006
siesta: 6 0.015971 0.038862 0.016038
siesta: 7 0.525942 0.525942 0.093356
siesta: 8 0.015971 0.015970 0.038930
siesta: 9 -0.000772 0.027848 0.027848
siesta: 10 0.002679 0.024390 0.024458
siesta: 11 -0.004722 -0.022084 -0.022016
siesta: 12 -0.034580 -0.013288 -0.013220
siesta: 13 -0.024803 -0.096815 0.000279
siesta: 14 0.044873 -0.124528 -0.089206
siesta: 15 -0.024803 0.000212 -0.096815
siesta: 16 0.044868 -0.089236 -0.124512
siesta: 17 0.027847 -0.000772 0.027848
siesta: 18 0.024390 0.002678 0.024458
siesta: 19 -0.096815 -0.024803 0.000279
siesta: 20 -0.124528 0.044873 -0.089206
siesta: 21 -0.022084 -0.004721 -0.022015
siesta: 22 -0.013288 -0.034580 -0.013221
siesta: 23 0.000212 -0.024803 -0.096815
siesta: 24 -0.089236 0.044868 -0.124511
siesta: 25 0.027848 0.027848 -0.000704
siesta: 26 0.024390 0.024390 0.002746
siesta: 27 -0.096815 0.000212 -0.024735
siesta: 28 -0.124528 -0.089236 0.045002
siesta: 29 0.000212 -0.096815 -0.024736
siesta: 30 -0.089236 -0.124528 0.045002
siesta: 31 -0.022084 -0.022084 -0.004653
siesta: 32 -0.013288 -0.013288 -0.034512
siesta: 33 0.000347 0.000347 -0.127758
siesta: 34 -0.004896 -0.004897 0.070552
siesta: 35 0.003778 0.042498 0.078022
siesta: 36 -0.027315 0.059364 0.024089
siesta: 37 0.042498 0.003778 0.078021
siesta: 38 0.059364 -0.027315 0.024089
siesta: 39 0.121082 0.121082 -0.270484
siesta: 40 1.759977 1.759977 -0.406439
siesta: 41 0.000347 -0.127758 0.000414
siesta: 42 -0.004896 0.070484 -0.004829
siesta: 43 0.003778 0.077954 0.042566
siesta: 44 -0.027315 0.024059 0.059492
siesta: 45 0.121082 -0.270485 0.121150
siesta: 46 1.759976 -0.406451 1.760067
siesta: 47 0.042498 0.077953 0.003846
siesta: 48 0.059377 0.024059 -0.027267
siesta: 49 -0.127758 0.000347 0.000414
siesta: 50 0.070484 -0.004896 -0.004829
siesta: 51 -0.270485 0.121082 0.121150
siesta: 52 -0.406451 1.759976 1.760067
siesta: 53 0.077954 0.003778 0.042566
siesta: 54 0.024059 -0.027315 0.059492
siesta: 55 0.077954 0.042497 0.003846
siesta: 56 0.024059 0.059377 -0.027267
siesta: 57 0.013447 0.013447 0.013515
siesta: 58 0.012255 0.012255 0.012323
siesta: 59 -0.015450 -0.007735 -0.007667
siesta: 60 -0.060732 -0.033153 -0.033057
siesta: 61 -0.007735 -0.015450 -0.007667
siesta: 62 -0.033153 -0.060732 -0.033057
siesta: 63 -0.007735 -0.007735 -0.015382
siesta: 64 -0.033144 -0.033144 -0.060693
siesta: ----------------------------------------
siesta: Tot -0.003537 -0.003538 0.000192
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.055967 -0.022047 -0.022047
siesta: -0.022047 -0.055967 -0.022047
siesta: -0.022047 -0.022047 -0.055967
siesta: Cell volume = 1280.824056 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00060955 0.00006551 Ry/Bohr**3
siesta: 0.05596681 0.00601497 eV/Ang**3
siesta: 89.66967743 9.63714334 kBar
* Maximum dynamic memory allocated : Node 0 = 18 MB
* Maximum dynamic memory allocated : Node 1 = 18 MB
* Maximum dynamic memory allocated : Node 2 = 17 MB
* Maximum dynamic memory allocated : Node 3 = 16 MB
* Maximum dynamic memory allocated : Node 4 = 16 MB
* Maximum dynamic memory allocated : Node 5 = 16 MB
* Maximum dynamic memory allocated : Node 6 = 16 MB
* Maximum dynamic memory allocated : Node 7 = 16 MB
* Maximum memory occured during redistribXZ timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 6170.780 6170.780 100.00
timer: Setup 1 15.267 15.267 0.25
timer: bands 1 0.103 0.103 0.00
timer: writewave 1 0.006 0.006 0.00
timer: KSV_init 1 0.005 0.005 0.00
timer: IterMD 1 6152.373 6152.373 99.70
timer: hsparse 2 0.483 0.967 0.02
timer: overfsm 2 0.114 0.227 0.00
timer: IterSCF 17 361.680 6148.565 99.64
timer: kinefsm 2 0.090 0.180 0.00
timer: nlefsm 2 1.881 3.761 0.06
timer: DHSCF 17 2.933 49.856 0.81
timer: DHSCF1 1 0.776 0.776 0.01
timer: DHSCF2 1 5.447 5.447 0.09
timer: REORD 104 0.001 0.094 0.00
timer: POISON 18 0.171 3.072 0.05
timer: DHSCF3 17 2.259 38.404 0.62
timer: rhoofd 17 0.822 13.976 0.23
timer: cellXC 17 0.262 4.460 0.07
timer: vmat 17 0.919 15.619 0.25
timer: diagon 16 380.542 6088.668 98.67
timer: cdiag 6272 0.890 5581.808 90.46
timer: cdiag1 6272 0.051 320.242 5.19
timer: cdiag2 6272 0.186 1168.382 18.93
timer: cdiag3 6272 0.606 3800.731 61.59
timer: cdiag4 6272 0.023 142.532 2.31
timer: DHSCF4 1 5.182 5.182 0.08
timer: dfscf 1 4.015 4.015 0.07
timer: optical 1 0.083 0.083 0.00
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 786.057 786.057 100.00
elaps: Setup 1 1.986 1.986 0.25
elaps: bands 1 0.000 0.000 0.00
elaps: writewave 1 0.001 0.001 0.00
elaps: KSV_init 1 0.010 0.010 0.00
elaps: IterMD 1 783.558 783.558 99.68
elaps: hsparse 2 0.091 0.182 0.02
elaps: overfsm 2 0.026 0.051 0.01
elaps: IterSCF 17 46.062 783.053 99.62
elaps: kinefsm 2 0.012 0.025 0.00
elaps: nlefsm 2 0.264 0.529 0.07
elaps: DHSCF 17 0.376 6.390 0.81
elaps: DHSCF1 1 0.112 0.112 0.01
elaps: DHSCF2 1 0.690 0.690 0.09
elaps: REORD 104 0.000 0.010 0.00
elaps: POISON 18 0.021 0.387 0.05
elaps: DHSCF3 17 0.289 4.915 0.63
elaps: rhoofd 17 0.109 1.860 0.24
elaps: cellXC 17 0.035 0.600 0.08
elaps: vmat 17 0.116 1.977 0.25
elaps: diagon 16 48.434 774.949 98.59
elaps: cdiag 6272 0.113 707.234 89.97
elaps: cdiag1 6272 0.007 41.328 5.26
elaps: cdiag2 6272 0.024 149.477 19.02
elaps: cdiag3 6272 0.077 482.557 61.39
elaps: cdiag4 6272 0.003 18.369 2.34
elaps: DHSCF4 1 0.663 0.663 0.08
elaps: dfscf 1 0.524 0.524 0.07
elaps: optical 1 0.008 0.008 0.00
End of run: 18-FEB-2009 22:47:59
Job /RS/progs/LSF/7.0/linux2.6-glibc2.3-x86_64/bin/intelmpi_wrapper
-np 8 /RS/users/mehmet.topsakal/rs/rsbin/siesta
TID HOST_NAME COMMAND_LINE STATUS
TERMINATION_TIME
===== ========== ================ =======================
===================
00000 d118 /RS/users/mehmet Done
02/18/2009 22:47:59
00001 d118 /RS/users/mehmet Done
02/18/2009 22:47:59
00002 d118 /RS/users/mehmet Done
02/18/2009 22:47:59
00003 d118 /RS/users/mehmet Done
02/18/2009 22:47:59
00004 d086 /RS/users/mehmet Done
02/18/2009 22:47:59
00005 d086 /RS/users/mehmet Done
02/18/2009 22:47:59
00006 d086 /RS/users/mehmet Done
02/18/2009 22:47:59
00007 d086 /RS/users/mehmet Done
02/18/2009 22:47:59
