mirror of https://github.com/QMCPACK/qmcpack.git
426 lines
16 KiB
Plaintext
426 lines
16 KiB
Plaintext
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 00:36:39 UTC
|
|
host = nid02784
|
|
|
|
Random Number
|
|
-------------
|
|
Offset for the random number seeds based on time: 279
|
|
|
|
Range of prime numbers to use as seeds over processors and threads = 1823-140813
|
|
|
|
|
|
Lattice
|
|
-------
|
|
Simulation cell radius = 1.947495 bohr
|
|
Wigner-Seitz cell radius = 2.385185 bohr
|
|
|
|
Unit Cell
|
|
---------
|
|
Lattice (bohr): 6.7463223000 6.7463223000 0.0000000000
|
|
0.0000000000 3.3731611500 3.3731611500
|
|
3.3731611500 0.0000000000 3.3731611500
|
|
|
|
Boundary Conditions: p p p
|
|
|
|
Volume (bohr^3) = 153.5222266112
|
|
|
|
Reciprocal vectors without 2*pi.
|
|
g_1 = 0.0741144549 0.0741144549 -0.0741144549
|
|
g_2 = -0.1482289098 0.1482289098 0.1482289098
|
|
g_3 = 0.1482289098 -0.1482289098 0.1482289098
|
|
|
|
Metric tensor in real-space.
|
|
h_1 = 91.0257291510 22.7564322877 22.7564322877
|
|
h_2 = 22.7564322877 22.7564322877 11.3782161439
|
|
h_3 = 22.7564322877 11.3782161439 22.7564322877
|
|
|
|
Metric tensor in g-space.
|
|
h_1 = 0.6505592096 -0.4337061397 -0.4337061397
|
|
h_2 = -0.4337061397 2.6022368383 -0.8674122794
|
|
h_3 = -0.4337061397 -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 = 59
|
|
# of K points = 1188
|
|
|
|
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 = 1.9474954980; kc = 7.7022000901
|
|
|
|
Creating Structure Factor for periodic systems 7.7022000901
|
|
KContainer initialised with cutoff 7.7022000901
|
|
# of K-shell = 59
|
|
# of K points = 1188
|
|
|
|
Particle set size: 16
|
|
|
|
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/diamondC_2x1x1_pp/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 0.3019254237 1 1 ON 0
|
|
uu_1 0.2517951909 1 1 ON 1
|
|
uu_2 0.2061570882 1 1 ON 2
|
|
uu_3 0.1641736643 1 1 ON 3
|
|
uu_4 0.1269421094 1 1 ON 4
|
|
uu_5 0.0956160414 1 1 ON 5
|
|
uu_6 0.0683947998 1 1 ON 6
|
|
uu_7 0.0463268310 1 1 ON 7
|
|
uu_8 0.0272141127 1 1 ON 8
|
|
uu_9 0.0146525200 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 0.5022561801 1 1 ON 0
|
|
ud_1 0.4048443902 1 1 ON 1
|
|
ud_2 0.3216075783 1 1 ON 2
|
|
ud_3 0.2492321374 1 1 ON 3
|
|
ud_4 0.1884420469 1 1 ON 4
|
|
ud_5 0.1383293395 1 1 ON 5
|
|
ud_6 0.0966625694 1 1 ON 6
|
|
ud_7 0.0639067195 1 1 ON 7
|
|
ud_8 0.0367765340 1 1 ON 8
|
|
ud_9 0.0194627986 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 -0.2418983031 1 1 ON 0
|
|
eC_1 -0.2330046528 1 1 ON 1
|
|
eC_2 -0.2188560081 1 1 ON 2
|
|
eC_3 -0.1998074922 1 1 ON 3
|
|
eC_4 -0.1762538476 1 1 ON 4
|
|
eC_5 -0.1457518169 1 1 ON 5
|
|
eC_6 -0.1132881432 1 1 ON 6
|
|
eC_7 -0.0806926766 1 1 ON 7
|
|
eC_8 -0.0484065408 1 1 ON 8
|
|
eC_9 -0.0254674871 1 1 ON 9
|
|
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
|
|
|
Creating CoulombHandler with the optimal breakup.
|
|
KContainer initialised with cutoff 35.2028130745
|
|
# of K-shell = 1194
|
|
# of K points = 113300
|
|
|
|
NUMBER OF OPT_BREAK KVECS = 75813162229
|
|
finding kc: 7.7022000901 , -1.0000000000
|
|
LRBreakp parameter Kc =7.7022000901
|
|
Continuum approximation in k = [35.2028130745,3080.8800360496)
|
|
|
|
LR Breakup chi^2 = 0.0000000000
|
|
PBCAA self-interaction term -12.4661743633
|
|
PBCAA total constant -13.7707447972
|
|
Maximum K shell 58
|
|
Number of k vectors 1188
|
|
Fixed Coulomb potential for e
|
|
e-e Madelung Const. =-0.2295662133
|
|
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 -49.8646974531
|
|
PBCAA total constant -51.1692678870
|
|
Maximum K shell 58
|
|
Number of k vectors 1188
|
|
Fixed Coulomb potential for ion0
|
|
e-e Madelung Const. =-0.2295662133
|
|
Vtot =-25.5513270620
|
|
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 2.6091408678
|
|
Rcut 1.9474954980
|
|
Maximum K shell 58
|
|
Number of k vectors 1188
|
|
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 = 1.5038 secs
|
|
=========================================================
|
|
Summary of QMC systems
|
|
=========================================================
|
|
ParticleSetPool has:
|
|
|
|
ParticleSet e : 0 8 16
|
|
|
|
16
|
|
|
|
u 6.7058721142e+00 6.7071580307e+00 1.1671400429e+00
|
|
u 9.3959902503e+00 7.2007985211e+00 4.1702777612e+00
|
|
u 2.8457722985e+00 1.7507638064e+00 1.8190230087e+00
|
|
u 2.3606018546e+00 1.2439136168e+00 2.5322325223e+00
|
|
u 6.6634333996e+00 7.1001647949e+00 5.6357770032e+00
|
|
u 3.9638010150e+00 6.0085768492e+00 2.6859478375e+00
|
|
u 4.0275332931e+00 4.9998506373e+00 2.2309561329e+00
|
|
u 7.4089964601e+00 5.3152808965e+00 4.5580432870e+00
|
|
d 1.1031720586e+00 3.2389500383e+00 3.7342493995e+00
|
|
d 7.1986922250e+00 9.0421036854e+00 3.3736418374e+00
|
|
(... and 6 more particle positions ...)
|
|
|
|
ParticleSet ion0 : 0 4
|
|
|
|
4
|
|
|
|
C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
|
C 1.6865805750e+00 1.6865805750e+00 1.6865805750e+00
|
|
C 3.3731611500e+00 3.3731611500e+00 -8.8536235098e-34
|
|
C 5.0597417250e+00 5.0597417250e+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 = 100
|
|
substeps = 1
|
|
current = 0
|
|
target samples = 0.0000000000e+00
|
|
walkers/mpi = 128
|
|
|
|
stepsbetweensamples = 20100
|
|
<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">20100</parameter>
|
|
<parameter name="recordconfigs" condition="int">0</parameter>
|
|
<parameter name="recordwalkers" condition="int">20100</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">100</parameter>
|
|
<parameter name="stepsbetweensamples" condition="int">20100</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 20100 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 : 190611 MB
|
|
Memory footprint by rank 0 on node 0 : 54 MB
|
|
==================================================
|
|
===== Memory Usage after cloning =====
|
|
Available memory on node 0, free + buffers : 190605 MB
|
|
Memory footprint by rank 0 on node 0 : 87 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 : 190581 MB
|
|
Memory footprint by rank 0 on node 0 : 107 MB
|
|
==================================================
|
|
Anonymous Buffer size per walker : 6880 Bytes.
|
|
MEMORY increase 0 MB VMCSingleOMP::resetRun
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 0
|
|
time step = 0.01
|
|
reference energy = -21.6951
|
|
reference variance = 1.34622
|
|
====================================================
|
|
QMC Execution time = 3.9236e+03 secs
|
|
Total Execution time = 3.9236e+03 secs
|
|
|
|
=========================================================
|
|
A new xml input file : qmc_ref_long.s000.cont.xml
|
|
Application 4298634 resources: utime ~43002217s, stime ~8020s, Rss ~110892, inblocks ~103108, outblocks ~24200
|