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qmcpack/tests/solids/diamondC_1x1x1-Gaussian_pp/qmc-ref/qmc_ref_long.out

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Input file(s): qmc_ref_long.in.xml
=====================================================
QMCPACK 3.4.0
(c) Copyright 2003- QMCPACK developers
Git branch: HEAD
Last git commit: b444e24c94f56aed311b5e4f8dc3b55ed0d2996d-dirty
Last commit date: Mon Mar 26 11:12:43 2018 -0500
=====================================================
Global options
MPI Nodes = 100
MPI Nodes per group = 100
MPI Group ID = 0
OMP_NUM_THREADS = 128
Precision used in this calculation, see definitions in the manual:
Base precision = double
Full precision = double
Input XML = qmc_ref_long.in.xml
Project = qmc_ref_long
date = 2018-03-29 03:57:36 UTC
host = nid03840
Random Number
-------------
Offset for the random number seeds based on time: 48
Range of prime numbers to use as seeds over processors and threads = 229-138107
Lattice
-------
Simulation cell radius = 1.947495 bohr
Wigner-Seitz cell radius = 2.385185 bohr
Unit Cell
---------
Lattice (bohr): 3.3731611500 3.3731611500 0.0000000000
0.0000000000 3.3731611500 3.3731611500
3.3731611500 0.0000000000 3.3731611500
Boundary Conditions: p p p
Volume (bohr^3) = 76.7611133056
Reciprocal vectors without 2*pi.
g_1 = 0.1482289098 0.1482289098 -0.1482289098
g_2 = -0.1482289098 0.1482289098 0.1482289098
g_3 = 0.1482289098 -0.1482289098 0.1482289098
Metric tensor in real-space.
h_1 = 22.7564322877 11.3782161439 11.3782161439
h_2 = 11.3782161439 22.7564322877 11.3782161439
h_3 = 11.3782161439 11.3782161439 22.7564322877
Metric tensor in g-space.
h_1 = 2.6022368383 -0.8674122794 -0.8674122794
h_2 = -0.8674122794 2.6022368383 -0.8674122794
h_3 = -0.8674122794 -0.8674122794 2.6022368383
Particle Set
------------
Name: ion0
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 = 1.9474954980; kc = 7.7022000901
Creating Structure Factor for periodic systems 7.7022000901
KContainer initialised with cutoff 7.7022000901
# of K-shell = 25
# of K points = 608
Particle set size: 2
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 = 1.9474954980; kc = 7.7022000901
Creating Structure Factor for periodic systems 7.7022000901
KContainer initialised with cutoff 7.7022000901
# of K-shell = 25
# of K points = 608
Particle set size: 8
Wavefunction setup:
-------------------
Name: psi0
LCAO: SoaAtomicBasisSet<MultiQuintic,1>
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 = 1.9475
Distance table for dissimilar particles (A-B):
source: ion0 target: e
Using structure-of-arrays (SoA) data layout
Distance computations use general periodic cell in 3D with corner image checks.
Setting Rmax = 1.9475
Reading BasisSet from HDF5 file:/projects/catalyst/abenali/PBC_Gaussian/tests/diamondC1x1x1/C_Diamond.h5
<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="C" normalized="no basisType="Numerical addSign="0" />
AO BasisSet for C
Spherical Harmonics contain (-1)^m factor
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
Grid is created by the input paremters in h5
Using log grid ri = 0.0000010000 rf = 100.0000000000 npts = 1001
R(n,l,m,s) 0 0 0 0
R(n,l,m,s) 1 0 0 0
R(n,l,m,s) 2 0 0 0
R(n,l,m,s) 3 1 0 0
R(n,l,m,s) 4 1 0 0
R(n,l,m,s) 5 1 0 0
R(n,l,m,s) 6 2 0 0
R(n,l,m,s) 7 2 0 0
R(n,l,m,s) 8 3 0 0
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 3 spherical orbitals
Adding 3 spherical orbitals
Adding 3 spherical orbitals
Adding 5 spherical orbitals
Adding 5 spherical orbitals
Adding 7 spherical orbitals
Maximum Angular Momentum = 3
Number of Radial functors = 9
Basis size = 29
Created basis set builder named 'LCAOBSet' of type molecularorbital
Reuse BasisSetBuilder "LCAOBSet" type MolecularOrbital
Building SPOset '' with '' basis set.
Reuse BasisSetBuilder "LCAOBSet" type MolecularOrbital
Building SPOset '' with '' basis set.
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
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 2.3851851232.
size = 10 parameters
cusp = -0.2500000000
rcut = 2.3851851232
Parameter Name Value
uu_0 0.2726198673 1 1 ON 0
uu_1 0.2382882556 1 1 ON 1
uu_2 0.1911490460 1 1 ON 2
uu_3 0.1526267223 1 1 ON 3
uu_4 0.1178340401 1 1 ON 4
uu_5 0.0881443364 1 1 ON 5
uu_6 0.0617403076 1 1 ON 6
uu_7 0.0406080861 1 1 ON 7
uu_8 0.0230622940 1 1 ON 8
uu_9 0.0114870443 1 1 ON 9
BsplineJastrowBuilder adds a functor with cusp = -0.5000000000
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 2.3851851232.
size = 10 parameters
cusp = -0.5000000000
rcut = 2.3851851232
Parameter Name Value
ud_0 0.4876403785 1 1 ON 0
ud_1 0.3870006073 1 1 ON 1
ud_2 0.3052499216 1 1 ON 2
ud_3 0.2356531156 1 1 ON 3
ud_4 0.1763648544 1 1 ON 4
ud_5 0.1280752412 1 1 ON 5
ud_6 0.0880331011 1 1 ON 6
ud_7 0.0565787190 1 1 ON 7
ud_8 0.0315297029 1 1 ON 8
ud_9 0.0153965342 1 1 ON 9
Using BsplineBuilder for one-body jastrow with B-spline functions
Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = 2.3851851232.
size = 10 parameters
cusp = 0.0000000000
rcut = 2.3851851232
Parameter Name Value
eC_0 -0.2316893593 1 1 ON 0
eC_1 -0.2203067146 1 1 ON 1
eC_2 -0.2051060990 1 1 ON 2
eC_3 -0.1863074006 1 1 ON 3
eC_4 -0.1635242826 1 1 ON 4
eC_5 -0.1349684435 1 1 ON 5
eC_6 -0.1041141946 1 1 ON 6
eC_7 -0.0734878500 1 1 ON 7
eC_8 -0.0449139708 1 1 ON 8
eC_9 -0.0229174968 1 1 ON 9
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
Creating CoulombHandler with the optimal breakup.
KContainer initialised with cutoff 44.3527652081
# of K-shell = 759
# of K points = 113394
NUMBER OF OPT_BREAK KVECS = 37906580313
finding kc: 7.7022000901 , -1.0000000000
LRBreakp parameter Kc =7.7022000901
Continuum approximation in k = [44.3527652081,3080.8800360496)
LR Breakup chi^2 = 0.0000000000
PBCAA self-interaction term -6.2993457214
PBCAA total constant -6.9387064489
Maximum K shell 24
Number of k vectors 608
Fixed Coulomb potential for e
e-e Madelung Const. =-0.3298145473
Vtot =0.0000000000
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
Distance table for similar particles (A-A):
source/target: ion0
Using structure-of-arrays (SoA) data layout
Distance computations use general periodic cell in 3D with corner image checks.
Setting Rmax = 1.9475
Clone CoulombHandler.
PBCAA self-interaction term -25.1973828857
PBCAA total constant -25.8367436132
Maximum K shell 24
Number of k vectors 608
Fixed Coulomb potential for ion0
e-e Madelung Const. =-0.3298145473
Vtot =-12.7756675435
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
ECPotential builder for pseudopotential
Adding pseudopotential for C
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=1.7000000000
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 = 0
Number of non-local channels = 1
l(0)=0
Cutoff radius = 1.7000000000
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 1.7000000000
Clone CoulombHandler.
Constant of PBCAB 1.2787214550
Rcut 1.9474954980
Maximum K shell 24
Number of k vectors 608
CoulombPBCAB::add
Setting a linear grid=[0,1.9474954980) number of grid =1948
Creating the short-range pseudopotential for species 0
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 1.9474954980
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
QMCHamiltonian::add2WalkerProperty added
5 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
ParticleSetPool::randomize
<init source="ion0" target="e">
</init>
Initialization Execution time = 1.3871 secs
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet e : 0 4 8
8
u 3.6320833826e+00 1.1030373682e+00 3.0874098961e+00
u 2.5626860838e+00 7.1663768040e-01 2.9316336431e+00
u 2.3766561371e+00 7.4371958730e-01 1.7005381431e+00
u 7.9326579909e-01 1.4639925424e+00 9.6697706186e-01
d 2.8423217207e+00 2.6050224900e+00 7.0253714251e-01
d 6.2850790884e+00 5.8859060826e+00 6.1041972578e+00
d 4.5057855427e+00 1.9899428259e+00 4.0766395787e+00
d 2.7559691363e+00 1.8675387868e+00 2.1213772722e+00
ParticleSet ion0 : 0 2
2
C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
C 1.6865805750e+00 1.6865805750e+00 1.6865805750e+00
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombPBCAA potential: e_e
IonIon CoulombPBCAA potential: ion0_ion0
LocalECP CoulombPBCAB potential source: ion0
NonLocalECP NonLocalECPotential: ion0
=========================================================
Start VMCSingleOMP
File Root qmc_ref_long.s000 append = no
=========================================================
Adding 128 walkers to 0 existing sets
Total number of walkers: 1.2800000000e+04
Total weight: 1.2800000000e+04
Resetting Properties of the walkers 1 x 14
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 1.0000000000e-02
blocks = 200
steps = 500
substeps = 1
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 128
stepsbetweensamples = 100500
<parameter name="blocks" condition="int">200</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">100500</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">100500</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">500</parameter>
<parameter name="stepsbetweensamples" condition="int">100500</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">1</parameter>
<parameter name="substeps" condition="int">1</parameter>
<parameter name="tau" condition="au">1.0000000000e-02</parameter>
<parameter name="time_step" condition="au">1.0000000000e-02</parameter>
<parameter name="timestep" condition="au">1.0000000000e-02</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">128</parameter>
<parameter name="warmup_steps" condition="int">100</parameter>
<parameter name="warmupsteps" condition="int">100</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 100500 steps.
</vmc>
Adding a default LocalEnergyEstimator for the MainEstimator
CloneManager::makeClones makes 128 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 : 190694 MB
Memory footprint by rank 0 on node 0 : 54 MB
==================================================
===== Memory Usage after cloning =====
Available memory on node 0, free + buffers : 190694 MB
Memory footprint by rank 0 on node 0 : 71 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128
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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128
Using Locality Approximation
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 190684 MB
Memory footprint by rank 0 on node 0 : 97 MB
==================================================
Anonymous Buffer size per walker : 2272 Bytes.
MEMORY increase 0 MB VMCSingleOMP::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.01
reference energy = -10.4855
reference variance = 0.45167
====================================================
QMC Execution time = 4.8607e+03 secs
Total Execution time = 4.8607e+03 secs
=========================================================
A new xml input file : qmc_ref_long.s000.cont.xml
Application 4298764 resources: utime ~55129312s, stime ~8449s, Rss ~99724, inblocks ~176672, outblocks ~12600
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