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qmcpack/tests/solids/NiO_a4_e48_pp/qmc-ref/NiO-j3-vmc-ref.out

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Input file(s): NiO-j3-vmc-ref.in.xml
=====================================================
QMCPACK 3.4.0
(c) Copyright 2003- QMCPACK developers
Git branch: HEAD
Last git commit: 2d4b3d01224f7a4868da71d715e831341b2e7e5e
Last commit date: Mon Jan 29 13:28:45 2018 -0600
=====================================================
Global options
MPI Nodes = 8
MPI Nodes per group = 8
MPI Group ID = 0
OMP_NUM_THREADS = 64
Precision used in this calculation, see definitions in the manual:
Base precision = double
Full precision = double
Input XML = NiO-j3-vmc-ref.in.xml
Project = NiO-fcc-S1-vmc
date = 2018-03-27 17:39:30 CDT
host = nid03464
Random Number
-------------
Offset for the random number seeds based on time: 34
Range of prime numbers to use as seeds over processors and threads = 151-3947
Lattice
-------
Simulation cell radius = 2.376241 bohr
Wigner-Seitz cell radius = 2.786390 bohr
Unit Cell
---------
Lattice (bohr): 3.9405500000 3.9405500000 7.8811000000
7.8811000000 3.9405500000 3.9405500000
3.9405500000 7.8811000000 3.9405500000
Boundary Conditions: p p p
Volume (bohr^3) = 244.7544060629
Reciprocal vectors without 2*pi.
g_1 = -0.0634429204 -0.0634429204 0.1903287612
g_2 = 0.1903287612 -0.0634429204 -0.0634429204
g_3 = -0.0634429204 0.1903287612 -0.0634429204
Metric tensor in real-space.
h_1 = 93.1676058150 77.6396715125 77.6396715125
h_2 = 77.6396715125 93.1676058150 77.6396715125
h_3 = 77.6396715125 77.6396715125 93.1676058150
Metric tensor in g-space.
h_1 = 1.7479087414 -0.7945039734 -0.7945039734
h_2 = -0.7945039734 1.7479087414 -0.7945039734
h_3 = -0.7945039734 -0.7945039734 1.7479087414
Particle Set
------------
Name: i
Initializing the lattice by the global supercell
All the species have the same mass 1.0000000000
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 2.3762410578; kc = 6.3124908776
Creating Structure Factor for periodic systems 6.3124908776
KContainer initialised with cutoff 6.3124908776
# of K-shell = 53
# of K points = 1032
Particle set size: 4
Particle Set
------------
Name: e
Initializing the lattice by the global supercell
All the species have the same mass 1.0000000000
Long-range breakup parameters:
rc*kc = 15.0000000000; rc = 2.3762410578; kc = 6.3124908776
Creating Structure Factor for periodic systems 6.3124908776
KContainer initialised with cutoff 6.3124908776
# of K-shell = 53
# of K points = 1032
Particle set size: 48
Wavefunction setup:
-------------------
Name: psi0
Created basis set builder named 'einspline' of type einspline
Building SPOset '' with '' basis set.
Distance table for similar particles (A-A):
source/target: e
Using structure-of-arrays (SoA) data layout
Distance computations use general periodic cell in 3D with corner image checks.
Setting Rmax = 2.37624
Distance table for dissimilar particles (A-B):
source: i target: e
Using structure-of-arrays (SoA) data layout
Distance computations use general periodic cell in 3D with corner image checks.
Setting Rmax = 2.37624
TileMatrix =
[ 1 0 0
1 0 1
1 1 0 ]
Reading 24 orbitals from HDF5 file.
HDF5 orbital file version 2.1.0
Reading orbital file in ESHDF format.
ESHDF orbital file version 2.1.0
Lattice =
[ 3.940550 3.940550 7.881100
0.000000 3.940550 -3.940550
3.940550 0.000000 -3.940550 ]
SuperLattice =
[ 3.940550 3.940550 7.881100
7.881100 3.940550 3.940550
3.940550 7.881100 3.940550 ]
bands=29, elecs=48, spins=2, twists=1, muffin tins=0, core states=0
atomic orbital=0
Atom type(0) = 8
Atom type(1) = 8
Atom type(2) = 28
Atom type(3) = 28
Skip initialization of the density
TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.2475581169
TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.0002160072
Found 1 distinct supercell twists.
number of things
1
1
Super twist #0: [ 0.00000 0.00000 0.00000 ]
Using supercell twist 0: [ 0.00000 0.00000 0.00000]
Using 1 copies of twist angle [-0.000, -0.000, -0.000]
Using real orbitals.
Sorting the bands now:
We will read 24 distinct orbitals.
There are 0 core states and 24 valence states.
Rcut = 0.0000000000
dilation = 1
BandInfoGroup::selectBands bigspace has 29 distinct orbitals
BandInfoGroup::selectBands using distinct orbitals [0,24)
Number of distinct bands 24
First Band index 0
First SPO index 0
Size of SPOs 24
AdoptorName = SplineR2RSoAAdoptor
Using real einspline table
Can use SoA implementation for mGL
NumDistinctOrbitals 24 numOrbs = 24
TwistIndex = 0 TwistAngle -0.0000000000 -0.0000000000 -0.0000000000
HalfG = 0 0 0
B-spline mesh factor is 0.9000000000
B-spline mesh size is (108, 62, 62)
Maxmimum number of Gvecs 33087
Using meshsize= 108 62 62
vs input meshsize= 108 62 62
SplineAdoptorReader initialize_spline_pio 0.8377950191 sec
MEMORY increase 57 MB BsplineSetReader
MEMORY allocated SplineAdoptorReader 57 MB
TIMER EinsplineSetBuilder::ReadBands 1.1028749943
Using Identity for the LCOrbitalSet
Reuse BasisSetBuilder "einspline" type einspline
Building SPOset '' with '' basis set.
Sorting the bands now:
We will read 24 distinct orbitals.
There are 0 core states and 24 valence states.
Rcut = 0.0000000000
dilation = 1
BandInfoGroup::selectBands bigspace has 29 distinct orbitals
BandInfoGroup::selectBands using distinct orbitals [0,24)
Number of distinct bands 24
First Band index 0
First SPO index 0
Size of SPOs 24
AdoptorName = SplineR2RSoAAdoptor
Using real einspline table
Can use SoA implementation for mGL
NumDistinctOrbitals 24 numOrbs = 24
TwistIndex = 0 TwistAngle -0.0000000000 -0.0000000000 -0.0000000000
HalfG = 0 0 0
B-spline mesh factor is 0.9000000000
B-spline mesh size is (108, 62, 62)
Maxmimum number of Gvecs 33087
Using meshsize= 108 62 62
vs input meshsize= 108 62 62
SplineAdoptorReader initialize_spline_pio 0.5774831772 sec
MEMORY increase 57 MB BsplineSetReader
MEMORY allocated SplineAdoptorReader 57 MB
TIMER EinsplineSetBuilder::ReadBands 0.5998189449
Using Identity for the LCOrbitalSet
Creating a determinant updet group=0 sposet=updet
Reusing a SPO set updet
Using DiracDeterminantBase
Creating a determinant downdet group=1 sposet=downdet
Reusing a SPO set downdet
Using DiracDeterminantBase
FermionWF=SlaterDet
BsplineJastrowBuilder adds a functor with cusp = -0.2500000000
size = 10 parameters
cusp = -0.2500000000
rcut = 2.7863896266
Parameter Name Value
uu_0 0.2230294761 1 1 ON 0
uu_1 0.1732899914 1 1 ON 1
uu_2 0.1317028115 1 1 ON 2
uu_3 0.0980018858 1 1 ON 3
uu_4 0.0727380887 1 1 ON 4
uu_5 0.0531132298 1 1 ON 5
uu_6 0.0370535503 1 1 ON 6
uu_7 0.0237753746 1 1 ON 7
uu_8 0.0123172690 1 1 ON 8
uu_9 0.0049686817 1 1 ON 9
BsplineJastrowBuilder adds a functor with cusp = -0.5000000000
size = 10 parameters
cusp = -0.5000000000
rcut = 2.7863896266
Parameter Name Value
ud_0 0.3473945274 1 1 ON 0
ud_1 0.2422887798 1 1 ON 1
ud_2 0.1688818645 1 1 ON 2
ud_3 0.1189892688 1 1 ON 3
ud_4 0.0851888055 1 1 ON 4
ud_5 0.0611236939 1 1 ON 5
ud_6 0.0422016772 1 1 ON 6
ud_7 0.0268077488 1 1 ON 7
ud_8 0.0137681489 1 1 ON 8
ud_9 0.0053964315 1 1 ON 9
Using BsplineBuilder for one-body jastrow with B-spline functions
size = 10 parameters
cusp = 0.0000000000
rcut = 2.7863896266
Parameter Name Value
O_0 -0.4843056855 1 1 ON 0
O_1 -0.4434789683 1 1 ON 1
O_2 -0.4007490100 1 1 ON 2
O_3 -0.3327400031 1 1 ON 3
O_4 -0.2291643476 1 1 ON 4
O_5 -0.1285052170 1 1 ON 5
O_6 -0.1106154523 1 1 ON 6
O_7 -0.0759274079 1 1 ON 7
O_8 -0.0488079231 1 1 ON 8
O_9 -0.0253070288 1 1 ON 9
size = 10 parameters
cusp = 0.0000000000
rcut = 2.7863896266
Parameter Name Value
Ni_0 -1.9505580460 1 1 ON 0
Ni_1 -1.8876138050 1 1 ON 1
Ni_2 -1.7364301950 1 1 ON 2
Ni_3 -1.4605554360 1 1 ON 3
Ni_4 -1.0868474730 1 1 ON 4
Ni_5 -0.6374632996 1 1 ON 5
Ni_6 -0.4680636144 1 1 ON 6
Ni_7 -0.2886959568 1 1 ON 7
Ni_8 -0.1604008031 1 1 ON 8
Ni_9 -0.0723545108 1 1 ON 9
Parameter Name Value
uuNi_0 0.0718234843 1 1 ON 0
uuNi_1 0.0183878899 1 1 ON 1
uuNi_2 -0.1649319034 1 1 ON 2
uuNi_3 0.0846596631 1 1 ON 3
uuNi_4 0.3141303415 1 1 ON 4
uuNi_5 0.0314137908 1 1 ON 5
uuNi_6 -0.0828190924 1 1 ON 6
uuNi_7 0.0806199149 1 1 ON 7
uuNi_8 0.0834040602 1 1 ON 8
uuNi_9 -0.0526381353 1 1 ON 9
uuNi_10 0.0705089501 1 1 ON 10
uuNi_11 0.1158114408 1 1 ON 11
uuNi_12 -0.3738889572 1 1 ON 12
uuNi_13 -0.1645052230 1 1 ON 13
uuNi_14 -0.1743609211 1 1 ON 14
uuNi_15 0.4773104758 1 1 ON 15
uuNi_16 0.1630925504 1 1 ON 16
uuNi_17 0.1756936184 1 1 ON 17
uuNi_18 0.0630184187 1 1 ON 18
uuNi_19 -0.1416478166 1 1 ON 19
uuNi_20 0.3370366072 1 1 ON 20
uuNi_21 0.0366225667 1 1 ON 21
uuNi_22 0.0317255354 1 1 ON 22
uuNi_23 0.1580889395 1 1 ON 23
uuNi_24 -0.0422178010 1 1 ON 24
uuNi_25 0.0571866818 1 1 ON 25
Parameter Name Value
udNi_0 0.0473351254 1 1 ON 0
udNi_1 -0.0044807549 1 1 ON 1
udNi_2 -0.0339551009 1 1 ON 2
udNi_3 0.2351175862 1 1 ON 3
udNi_4 0.3308328175 1 1 ON 4
udNi_5 -0.0087901826 1 1 ON 5
udNi_6 0.0247027158 1 1 ON 6
udNi_7 0.0025908551 1 1 ON 7
udNi_8 -0.0769275015 1 1 ON 8
udNi_9 -0.0021002634 1 1 ON 9
udNi_10 0.3261284015 1 1 ON 10
udNi_11 0.1952145060 1 1 ON 11
udNi_12 -0.6543714064 1 1 ON 12
udNi_13 -0.4635509368 1 1 ON 13
udNi_14 0.1323213670 1 1 ON 14
udNi_15 0.5654919227 1 1 ON 15
udNi_16 0.1503410838 1 1 ON 16
udNi_17 0.2353072701 1 1 ON 17
udNi_18 0.1133148191 1 1 ON 18
udNi_19 -0.3611278352 1 1 ON 19
udNi_20 0.1566071059 1 1 ON 20
udNi_21 0.2792211087 1 1 ON 21
udNi_22 -0.0351988152 1 1 ON 22
udNi_23 0.0515990395 1 1 ON 23
udNi_24 0.1456931331 1 1 ON 24
udNi_25 0.1924296804 1 1 ON 25
Parameter Name Value
uuO_0 0.0520087626 1 1 ON 0
uuO_1 -0.0037770580 1 1 ON 1
uuO_2 -0.0287264077 1 1 ON 2
uuO_3 -0.0248989622 1 1 ON 3
uuO_4 0.2113118666 1 1 ON 4
uuO_5 0.0556683808 1 1 ON 5
uuO_6 -0.0468393719 1 1 ON 6
uuO_7 0.0060903766 1 1 ON 7
uuO_8 -0.0379908283 1 1 ON 8
uuO_9 -0.0385404002 1 1 ON 9
uuO_10 -0.0069757747 1 1 ON 10
uuO_11 -0.0121497248 1 1 ON 11
uuO_12 -0.1915249255 1 1 ON 12
uuO_13 0.1985477904 1 1 ON 13
uuO_14 0.0968904066 1 1 ON 14
uuO_15 0.2368375390 1 1 ON 15
uuO_16 0.1144275394 1 1 ON 16
uuO_17 -0.0381359804 1 1 ON 17
uuO_18 -0.0235520545 1 1 ON 18
uuO_19 -0.1112696423 1 1 ON 19
uuO_20 0.3803151164 1 1 ON 20
uuO_21 0.0656495475 1 1 ON 21
uuO_22 -0.0370509085 1 1 ON 22
uuO_23 0.2370162880 1 1 ON 23
uuO_24 0.0651598556 1 1 ON 24
uuO_25 0.0303601817 1 1 ON 25
Parameter Name Value
udO_0 0.0873075098 1 1 ON 0
udO_1 -0.0401217206 1 1 ON 1
udO_2 -0.2779953648 1 1 ON 2
udO_3 0.1664944249 1 1 ON 3
udO_4 0.2911930339 1 1 ON 4
udO_5 0.0621409280 1 1 ON 5
udO_6 0.0851947681 1 1 ON 6
udO_7 0.0135881557 1 1 ON 7
udO_8 -0.0583158677 1 1 ON 8
udO_9 -0.2185635018 1 1 ON 9
udO_10 -0.0261617197 1 1 ON 10
udO_11 -0.1102533359 1 1 ON 11
udO_12 -0.3433310117 1 1 ON 12
udO_13 0.3462409071 1 1 ON 13
udO_14 0.0547126191 1 1 ON 14
udO_15 0.4507777109 1 1 ON 15
udO_16 0.1719305609 1 1 ON 16
udO_17 -0.0335096348 1 1 ON 17
udO_18 -0.0454885369 1 1 ON 18
udO_19 -0.1679036260 1 1 ON 19
udO_20 0.8035979224 1 1 ON 20
udO_21 0.1029951840 1 1 ON 21
udO_22 -0.0571756543 1 1 ON 22
udO_23 0.5418606179 1 1 ON 23
udO_24 0.0982466941 1 1 ON 24
udO_25 0.0230116458 1 1 ON 25
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
ECPotential builder for pseudopotential
Adding pseudopotential for O
Linear grid ri=0.0000000000 rf=10.0000000000 npts = 10001
ECPComponentBuilder::buildSemiLocalAndLocal
Assuming Hartree unit
Number of angular momentum channels 2
Maximum angular momentum channel 1
Creating a Linear Grid Rmax=0.9272910000
Using global grid with delta = 0.0010000000
Making L=0 a local potential with a radial cutoff of 9.9990000000
Non-local pseudopotential parameters
Maximum angular mementum = 1
Number of non-local channels = 1
l(0)=1
Cutoff radius = 0.9280000000
Spherical grids and weights:
1.0000000000 0.0000000000 0.0000000000 0.0833333333
-1.0000000000 0.0000000000 0.0000000000 0.0833333333
0.4472135955 0.8944271910 0.0000000000 0.0833333333
-0.4472135955 0.7236067977 0.5257311121 0.0833333333
0.4472135955 0.2763932023 0.8506508084 0.0833333333
-0.4472135955 -0.2763932023 0.8506508084 0.0833333333
0.4472135955 -0.7236067977 0.5257311121 0.0833333333
-0.4472135955 -0.8944271910 0.0000000000 0.0833333333
0.4472135955 -0.7236067977 -0.5257311121 0.0833333333
-0.4472135955 -0.2763932023 -0.8506508084 0.0833333333
0.4472135955 0.2763932023 -0.8506508084 0.0833333333
-0.4472135955 0.7236067977 -0.5257311121 0.0833333333
Maximum cutoff radius 0.9280000000
Adding pseudopotential for Ni
Linear grid ri=0.0000000000 rf=10.0000000000 npts = 10001
ECPComponentBuilder::buildSemiLocalAndLocal
Assuming Hartree unit
Number of angular momentum channels 3
Maximum angular momentum channel 2
Creating a Linear Grid Rmax=0.8024580000
Using global grid with delta = 0.0010000000
Making L=1 a local potential with a radial cutoff of 9.9990000000
Non-local pseudopotential parameters
Maximum angular mementum = 2
Number of non-local channels = 2
l(0)=0
l(1)=2
Cutoff radius = 0.8030000000
Spherical grids and weights:
1.0000000000 0.0000000000 0.0000000000 0.0833333333
-1.0000000000 0.0000000000 0.0000000000 0.0833333333
0.4472135955 0.8944271910 0.0000000000 0.0833333333
-0.4472135955 0.7236067977 0.5257311121 0.0833333333
0.4472135955 0.2763932023 0.8506508084 0.0833333333
-0.4472135955 -0.2763932023 0.8506508084 0.0833333333
0.4472135955 -0.7236067977 0.5257311121 0.0833333333
-0.4472135955 -0.8944271910 0.0000000000 0.0833333333
0.4472135955 -0.7236067977 -0.5257311121 0.0833333333
-0.4472135955 -0.2763932023 -0.8506508084 0.0833333333
0.4472135955 0.2763932023 -0.8506508084 0.0833333333
-0.4472135955 0.7236067977 -0.5257311121 0.0833333333
Maximum cutoff radius 0.8030000000
Creating CoulombHandler with the optimal breakup.
KContainer initialised with cutoff 30.1340577923
# of K-shell = 1194
# of K points = 113300
NUMBER OF OPT_BREAK KVECS = 66536778358
finding kc: 6.3124908776 , -1.0000000000
LRBreakp parameter Kc =6.3124908776
Continuum approximation in k = [30.1340577923,2524.9963510338)
LR Breakup chi^2 = 0.0000000000
Constant of PBCAB 21.9747216952
Rcut 2.3762410578
Maximum K shell 52
Number of k vectors 1032
CoulombPBCAB::add
Setting a linear grid=[0,2.3762410578) number of grid =2377
Creating the short-range pseudopotential for species 0
Creating the short-range pseudopotential for species 1
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
Using NonLocalECP potential
Maximum grid on a sphere for NonLocalECPotential: 12
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
ECPotential::Rmax 2.3762410578
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
Distance table for similar particles (A-A):
source/target: i
Using structure-of-arrays (SoA) data layout
Distance computations use general periodic cell in 3D with corner image checks.
Setting Rmax = 2.37624
Clone CoulombHandler.
PBCAA self-interaction term -459.2503311979
PBCAA total constant -470.2376920455
Maximum K shell 52
Number of k vectors 1032
Fixed Coulomb potential for i
e-e Madelung Const. =-0.1961050056
Vtot =-239.2981424753
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
Clone CoulombHandler.
PBCAA self-interaction term -30.6166887465
PBCAA total constant -41.6040495941
Maximum K shell 52
Number of k vectors 1032
Fixed Coulomb potential for e
e-e Madelung Const. =-0.1961050056
Vtot =0.0000000000
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
QMCHamiltonian::add2WalkerProperty added
5 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
ParticleSetPool::randomize
<init source="i" target="e">
</init>
Initialization Execution time = 3.5342 secs
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet e : 0 24 48
48
u 7.5394117324e+00 1.0354336641e+01 8.3444682380e+00
u 8.2056208026e+00 1.0315300139e+01 8.2128617095e+00
u 3.1475132214e+00 2.6080008296e+00 3.6579285841e+00
u 5.3931719605e+00 7.2740109765e+00 7.9572698483e+00
u 1.0277910559e+01 1.1990818967e+01 1.1551983750e+01
u 1.2329958452e+01 1.0600419415e+01 1.0964510651e+01
u 7.2946177287e+00 5.1960012839e+00 4.6917823925e+00
u 3.9672303855e+00 6.3900329426e+00 4.4509191563e+00
u 4.7864950577e+00 7.8586574958e+00 5.2703405029e+00
u 8.0436306593e+00 1.0699152873e+01 1.0727093709e+01
(... and 38 more particle positions ...)
ParticleSet i : 0 2 4
4
O 3.9405500000e+00 3.9405500000e+00 3.9405500000e+00
O 1.1821650000e+01 1.1821650000e+01 1.1821650000e+01
Ni 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
Ni 7.8811000000e+00 7.8811000000e+00 7.8811000000e+00
Hamiltonian h0
Kinetic Kinetic energy
LocalECP CoulombPBCAB potential source: i
NonLocalECP NonLocalECPotential: i
IonIon CoulombPBCAA potential: i_i
ElecElec CoulombPBCAA potential: e_e
=========================================================
Start VMCSingleOMP
File Root NiO-fcc-S1-vmc.s001 append = no
=========================================================
Adding 64 walkers to 0 existing sets
Total number of walkers: 5.1200000000e+02
Total weight: 5.1200000000e+02
Resetting Properties of the walkers 1 x 14
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 1.0000000000e+00
blocks = 100
steps = 400
substeps = 4
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 64
stepsbetweensamples = 40400
<parameter name="blocks" condition="int">100</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">40400</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">40400</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">0.0000000000e+00</parameter>
<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="steps" condition="int">400</parameter>
<parameter name="stepsbetweensamples" condition="int">40400</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">4</parameter>
<parameter name="substeps" condition="int">4</parameter>
<parameter name="tau" condition="au">1.0000000000e+00</parameter>
<parameter name="time_step" condition="au">1.0000000000e+00</parameter>
<parameter name="timestep" condition="au">1.0000000000e+00</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">64</parameter>
<parameter name="warmup_steps" condition="int">5</parameter>
<parameter name="warmupsteps" condition="int">5</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 40400 steps.
</vmc>
CloneManager::makeClones makes 64 clones for W/Psi/H.
Cloning methods for both Psi and H are used
===== Memory Usage before cloning =====
Available memory on node 0, free + buffers : 190186 MB
Memory footprint by rank 0 on node 0 : 185 MB
==================================================
===== Memory Usage after cloning =====
Available memory on node 0, free + buffers : 190010 MB
Memory footprint by rank 0 on node 0 : 239 MB
==================================================
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =0
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
Using Locality Approximation
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 189832 MB
Memory footprint by rank 0 on node 0 : 250 MB
==================================================
Anonymous Buffer size per walker : 52832 Bytes.
MEMORY increase 3 MB VMCSingleOMP::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 1
reference energy = -370.974
reference variance = 9.44911
====================================================
QMC Execution time = 3.4874e+02 secs
Total Execution time = 3.4878e+02 secs
=========================================================
A new xml input file : NiO-fcc-S1-vmc.s001.cont.xml
Application 4296411 resources: utime ~167838s, stime ~114s, Rss ~256200, inblocks ~9338, outblocks ~744
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