mirror of https://github.com/QMCPACK/qmcpack.git
728 lines
32 KiB
Plaintext
728 lines
32 KiB
Plaintext
Input file(s): input.xml
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=====================================================
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QMCPACK 0.6.1
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(c) Copyright 2003- QMCPACK developers
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Subversion branch 5535
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Last modified 2012-06-21 09:08:24 -0500 (Thu, 21 Jun 2012)
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=====================================================
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MPI Nodes = 128
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MPI Nodes per group = 128
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MPI Group ID = 0
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OMP_NUM_THREADS = 8
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Input XML = input.xml
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Project = bench
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date = 2012-10-22 08:16:35 CDT
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host = jaguar
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user = auser
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Random number offset = 13 seeds = 47-8287
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Particles are grouped. Safe to use groups
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Particles are grouped. Safe to use groups
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Long-range breakup parameters:
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rc*kc = 15; rc = 5.89197; kc = 2.54584
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WignerSeitzRadius = 5.89197
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SimulationCellRadius = 5.89197
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Creating Structure Factor for periodic systems.
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KContainer initialised with cutoff 2.54584
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Simulation cell radius = 5.89197
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Wigner-Seitz radius = 5.89197
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<unitcell>
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<parameter name="lattice">
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11.78394999 0 0
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0 11.78394999 0
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0 0 11.78394999
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</parameter>
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<parameter name="bconds"> p p p </parameter>
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<note>
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Volume (A^3) = 1636.336705
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Reciprocal vectors without 2*pi.
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g_1 = 0.08486118838 0 0
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g_2 = 0 0.08486118838 0
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g_3 = 0 0 0.08486118838
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Metric tensor in real-space.
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h_1 = 138.8614774 0 0
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h_2 = 0 138.8614774 0
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h_3 = 0 0 138.8614774
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Metric tensor in g-space.
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h_1 = 0.2843007172 0 0
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h_2 = 0 0.2843007172 0
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h_3 = 0 0 0.2843007172
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</note>
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<note>
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Long-range breakup parameters:
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rc*kc = 15; rc = 5.891974995; kc = 2.545835651
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</note>
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</unitcell>
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Long-range breakup parameters:
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rc*kc = 15; rc = 5.891974995; kc = 2.545835651
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WignerSeitzRadius = 5.891974995
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SimulationCellRadius = 5.891974995
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Creating Structure Factor for periodic systems.
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KContainer initialised with cutoff 2.545835651
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[ 1 0 0
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0 1 0
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0 0 1 ]
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WaveFunctionFactory::build
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WaveFunctionFactory::addFermionTerm
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SlaterDetBuilder::put(xmlNodePtr)
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BasisSetFactory::createBasisSet
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EinsplineSetBuilder: using libeinspline for B-spline orbitals.
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Built basis bspline
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SlaterDetBuilder::putDeterminant(xmlNodePtr,int)
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BasisSetFactory::createBasisSet
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Building SPOset with bspline basis set.
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Reading 32 orbitals from HDF5 file.
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Reading orbital file in ESHDF format.
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ESHDF orbital file version 2.0.0
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Lattice =
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[ 11.783950 0.000000 0.000000
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0.000000 11.783950 0.000000
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0.000000 0.000000 11.783950 ]
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SuperLattice =
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[ 11.783950 0.000000 0.000000
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0.000000 11.783950 0.000000
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0.000000 0.000000 11.783950 ]
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bands=32, elecs=64, spins=1, twists=1, muffin tins=0, core states=0
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atomic orbital=0
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Atom type(0) = 8
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Atom type(1) = 8
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Atom type(2) = 8
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Atom type(3) = 8
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Atom type(4) = 8
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Atom type(5) = 8
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Atom type(6) = 8
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Atom type(7) = 8
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Atom type(8) = 1
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Atom type(9) = 1
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Atom type(10) = 1
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Atom type(11) = 1
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Atom type(12) = 1
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Atom type(13) = 1
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Atom type(14) = 1
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Atom type(15) = 1
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Atom type(16) = 1
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Atom type(17) = 1
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Atom type(18) = 1
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Atom type(19) = 1
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Atom type(20) = 1
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Atom type(21) = 1
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Atom type(22) = 1
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Atom type(23) = 1
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Read 1147917 density G-vectors.
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EinsplineSetBuilder found density in the HDF5 file.
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Read 0 VHXC G-vectors.
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TIMER EinsplineSetBuilder::ReadOrbitalInfo 0.07514962199
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Super twist #0: [ 0.00000 0.00000 0.00000 ]
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Using k-points: 0
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Using supercell twist 0: [ 0.00000 0.00000 0.00000]
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Using 1 copies of twist angle [-0.000, -0.000, -0.000]
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TIMER EinsplineSetBuilder::BroadcastOrbitalInfo 0.121749835
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Found 1 distinct supercell twists.
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Using real orbitals.
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GGt =
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0.007201421294 0 0
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0 0.007201421294 0
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0 0 0.007201421294
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Supercell reduced ion positions =
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0.8559320056 0.9126051346 0.9736689870
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0.3676924640 0.9127744805 0.9155529334
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0.8091761817 0.3630284054 0.4950020321
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0.8857058147 0.9074435412 0.4666366430
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0.8621190743 0.4359133207 0.0060299448
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0.3666868491 0.4325399368 0.9530278175
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0.3539138309 0.9928439745 0.4248615808
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0.3485830833 0.5016780875 0.4307881423
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0.7082431449 0.9720074971 0.9756359723
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0.2146124178 0.9450074573 0.9450833237
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0.6545074741 0.4001300805 0.5017522807
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0.0422646227 0.9285330278 0.4469114697
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0.9648105355 0.5393322164 0.0700885515
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0.3375886703 0.2761508144 0.9593719218
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0.5000495091 0.9584799174 0.3718711628
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0.3319199950 0.6505225925 0.3768236717
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0.8897971893 0.8844304562 0.1266521432
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0.3694484793 0.7581915954 0.8775324477
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0.8115952721 0.2073544669 0.4617712908
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0.8740193065 0.7781890348 0.5588386352
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0.9068645222 0.4242037128 0.8536972850
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0.4911896119 0.4540623690 0.0498800567
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0.3457601859 0.1517481146 0.4196173849
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0.2408099541 0.4890212503 0.5472753363
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Sorting the bands now:
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We will read 32 distinct orbitals.
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There are 0 core states and 32 valence states.
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EinsplineSetBuilder::ReadBands_ESHDF(EinsplineSetExtended<double>*
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No rotations defined
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B-spline mesh factor is 1
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B-spline mesh size is (128, 128, 128)
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Maxmimum number of Gvecs 143665
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MeshSize = (128, 128, 128)
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Valence state: ti= 0 bi= 0 energy=-0.78595 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 1 energy=-0.77748 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 2 energy=-0.77157 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 3 energy=-0.75902 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 4 energy=-0.74867 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 5 energy=-0.74160 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 6 energy=-0.73989 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 7 energy=-0.72853 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 8 energy=-0.36160 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 9 energy=-0.34772 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 10 energy=-0.33665 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 11 energy=-0.32702 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 12 energy=-0.31492 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 13 energy=-0.30425 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 14 energy=-0.29996 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 15 energy=-0.29025 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 16 energy=-0.25372 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 17 energy=-0.21349 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 18 energy=-0.20867 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 19 energy=-0.19861 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 20 energy=-0.18439 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 21 energy=-0.17363 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 22 energy=-0.17224 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 23 energy=-0.15689 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 24 energy=-0.14527 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 25 energy=-0.13464 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 26 energy=-0.12658 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 27 energy=-0.11406 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 28 energy=-0.10208 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 29 energy=-0.09665 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 30 energy=-0.09307 k=(-0.0000, -0.0000, -0.0000) rank=0
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Valence state: ti= 0 bi= 31 energy=-0.06909 k=(-0.0000, -0.0000, -0.0000) rank=0
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FFT on /electrons/kpoint_0/spin_0/state_0/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_1/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_2/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_3/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_4/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_5/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_6/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_7/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_8/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_9/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_10/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_11/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_12/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_13/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_14/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_15/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_16/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_17/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_18/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_19/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_20/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_21/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_22/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_23/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_24/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_25/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_26/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_27/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_28/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_29/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_30/psi_g
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FFT on /electrons/kpoint_0/spin_0/state_31/psi_g
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TIMER EinsplineSetBuilder::ReadBands 26.20095455
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TIMER EinsplineSetBuilder::ReadBands 26.20097897
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Using Identity for the LCOrbitalSet
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Creating a new SPO set updet
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SlaterDetBuilder::putDeterminant(xmlNodePtr,int)
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BasisSetFactory::createBasisSet
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Building SPOset with bspline basis set.
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SPOSet parameters match in EinsplineSetBuilder: cloning EinsplineSet object.
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Using Identity for the LCOrbitalSet
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Creating a new SPO set downdet
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JastrowBuilder::addTwoBody(xmlNodePtr)
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BsplineJastrowBuilder::put(xmlNodePtr)
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Distance table for AA: source/target = e
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PBC=bulk Orthorhombic=yes
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Using bounding box/reduced coordinates with
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... ParticleSet::addTable Create Table #0 e_e
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... ParticleSet::addTable Reuse Table #0 e_e
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<warning>pairType is deprecated. Use speciesA/speciesB</warning>
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BsplineJastrowBuilder adds a functor with cusp = -0.25
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BsplineFunctor::put(xmlNodePtr)
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size = 8 parameters
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cusp = -0.25
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rcut = 5.5
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Parameter Name Value
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uu_0 0.312701 1 1 ON 0
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uu_1 0.195252 1 1 ON 1
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uu_2 0.118921 1 1 ON 2
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uu_3 0.0660886 1 1 ON 3
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uu_4 0.0338155 1 1 ON 4
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uu_5 0.016896 1 1 ON 5
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uu_6 0.0066215 1 1 ON 6
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uu_7 0.00242154 1 1 ON 7
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<warning>pairType is deprecated. Use speciesA/speciesB</warning>
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BsplineJastrowBuilder adds a functor with cusp = -0.5
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BsplineFunctor::put(xmlNodePtr)
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size = 8 parameters
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cusp = -0.5
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rcut = 5.5
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Parameter Name Value
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ud_0 0.47442 1 1 ON 0
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ud_1 0.275109 1 1 ON 1
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ud_2 0.160539 1 1 ON 2
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ud_3 0.0891313 1 1 ON 3
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ud_4 0.0455875 1 1 ON 4
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ud_5 0.0211108 1 1 ON 5
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ud_6 0.00997919 1 1 ON 6
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ud_7 0.00348615 1 1 ON 7
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JastrowBuilder::addOneBody(xmlNodePtr)
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Using BsplineBuilder for one-body jastrow with B-spline functions
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BsplineJastrowBuilder::put(xmlNodePtr)
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BsplineJastrowBuilder::createOneBodyJastrow(xmlNodePtr)
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Distance table for AB: source = ion0 target = e
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PBC=bulk Orthorhombic=yes
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Using bonding box/reduced coordinates
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... ParticleSet::addTable Create Table #1 ion0_e
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... ParticleSet::addTable Reuse Table #1 ion0_e
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BsplineFunctor::put(xmlNodePtr)
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size = 8 parameters
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cusp = 0
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rcut = 5.5
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Parameter Name Value
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eo_0 -0.853857 1 1 ON 0
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eo_1 -0.724549 1 1 ON 1
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eo_2 -0.510945 1 1 ON 2
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eo_3 -0.29603 1 1 ON 3
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eo_4 -0.136171 1 1 ON 4
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eo_5 -0.0425358 1 1 ON 5
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eo_6 -0.0130438 1 1 ON 6
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eo_7 -0.00590682 1 1 ON 7
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Adding function of type 0 for atom 0.
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Adding function of type 0 for atom 1.
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Adding function of type 0 for atom 2.
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Adding function of type 0 for atom 3.
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Adding function of type 0 for atom 4.
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Adding function of type 0 for atom 5.
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Adding function of type 0 for atom 6.
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Adding function of type 0 for atom 7.
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BsplineFunctor::put(xmlNodePtr)
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size = 8 parameters
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cusp = 1
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rcut = 5.5
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Parameter Name Value
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eh_0 -0.00223682 1 1 ON 0
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eh_1 -0.145754 1 1 ON 1
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eh_2 -0.109361 1 1 ON 2
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eh_3 -0.0810236 1 1 ON 3
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eh_4 -0.0531499 1 1 ON 4
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eh_5 -0.0294821 1 1 ON 5
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eh_6 -0.0139924 1 1 ON 6
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eh_7 -0.00552208 1 1 ON 7
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Adding function of type 1 for atom 8.
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Adding function of type 1 for atom 9.
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Adding function of type 1 for atom 10.
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Adding function of type 1 for atom 11.
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Adding function of type 1 for atom 12.
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Adding function of type 1 for atom 13.
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Adding function of type 1 for atom 14.
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Adding function of type 1 for atom 15.
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Adding function of type 1 for atom 16.
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Adding function of type 1 for atom 17.
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Adding function of type 1 for atom 18.
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Adding function of type 1 for atom 19.
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Adding function of type 1 for atom 20.
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Adding function of type 1 for atom 21.
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Adding function of type 1 for atom 22.
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Adding function of type 1 for atom 23.
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HamiltonianPool::put
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QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
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ForceBase::ForceBase
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... ParticleSet::addTable Reuse Table #0 e_e
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CoulombPBCAATemp::CoulombPBCAATemp
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... ParticleSet::addTable Reuse Table #0 e_e
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Creating CoulombHandler with the optimal breakup.
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KContainer initialised with cutoff 15.99595716
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finding kc: 2.545835651 , -1
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LRBreakp parameter Kc =2.545835651
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Continuum approximation in k = [15.99595716,1018.334261)
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PBCAA self-interaction term -16.64357785
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PBCAA total constant -34.24015692
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Maximum K shell 20
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Number of k vectors 460
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Fixed Coulomb potential for e
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e-e Madelung Const. =-0.1160921753
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Vtot =0
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QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
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Creating Coulomb potential ion0-ion0
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ForceBase::ForceBase
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Distance table for AA: source/target = ion0
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PBC=bulk Orthorhombic=yes
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Using bounding box/reduced coordinates with
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... ParticleSet::addTable Create Table #0 ion0_ion0
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CoulombPBCAATemp::CoulombPBCAATemp
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... ParticleSet::addTable Reuse Table #0 ion0_ion0
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Clone CoulombHandler.
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PBCAA self-interaction term -79.05699478
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PBCAA total constant -96.65357385
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Maximum K shell 20
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Number of k vectors 460
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Fixed Coulomb potential for ion0
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e-e Madelung Const. =-0.1160921753
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Vtot =-65.0102653
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QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
|
|
|
ECPotential builder for pseudopotential
|
|
|
|
Adding pseudopotential for O
|
|
Linear grid ri=0 rf=10 npts = 10001
|
|
ECPComponentBuilder::buildSemiLocalAndLocal
|
|
Assuming Hartree unit
|
|
Number of angular momentum channels 3
|
|
Maximum angular momentum channel 2
|
|
Creating a Linear Grid Rmax=0.99
|
|
Using global grid with delta = 0.001
|
|
Making L=2 a local potential with a radial cutoff of 9.998
|
|
NonLocalECPComponent::resize_warrays
|
|
Non-local pseudopotential parameters
|
|
Maximum angular mementum = 1
|
|
Number of non-local channels = 2
|
|
l(0)=0
|
|
l(1)=1
|
|
Cutoff radius = 0.99
|
|
Spherical grids and weights:
|
|
1 0 0 0.08333333333
|
|
-1 1.224646799e-16 0 0.08333333333
|
|
0.4472135955 0.894427191 0 0.08333333333
|
|
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
|
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
|
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
|
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
|
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
|
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
|
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
|
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
|
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
|
Maximum cutoff radius 0.99
|
|
|
|
Adding pseudopotential for H
|
|
Local pseudopotential format = V
|
|
Linear grid ri=0 rf=1 npts = 101
|
|
Bare Coulomb potential is used.
|
|
ForceBase::ForceBase
|
|
... ParticleSet::addTable Reuse Table #1 ion0_e
|
|
CoulombPBCABTemp::CoulombPBCABTemp
|
|
... ParticleSet::addTable Reuse Table #1 ion0_e
|
|
Clone CoulombHandler.
|
|
Constant of PBCAB 35.19315814
|
|
Maximum K shell 20
|
|
Number of k vectors 460
|
|
CoulombPBCABTemp::add
|
|
Setting a linear grid=[0,5.891974995) number of grid =5892
|
|
Creating the short-range pseudopotential for species 0
|
|
Creating the short-range pseudopotential for species 1
|
|
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
|
|
ForceBase::ForceBase
|
|
... ParticleSet::addTable Reuse Table #1 ion0_e
|
|
... ParticleSet::addTable Reuse Table #1 ion0_e
|
|
|
|
Using NonLocalECP potential
|
|
Maximum grid on a sphere for NonLocalECPotential: 12
|
|
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
|
|
|
|
QMCHamiltonian::add2WalkerProperty added
|
|
5 to P::PropertyList
|
|
0 to P::Collectables
|
|
starting Index of the observables in P::PropertyList = 9
|
|
... ParticleSet::addTable Reuse Table #0 ion0_ion0
|
|
=========================================================
|
|
Summary of QMC systems
|
|
=========================================================
|
|
ParticleSetPool has:
|
|
|
|
ParticleSet e : 0 32 64
|
|
|
|
64
|
|
|
|
u 9.364162231 10.95263133 11.52118175
|
|
u 9.484031498 10.75478827 0.1374002188
|
|
u 10.41658045 11.27701875 0.1146136732
|
|
u 4.612346683 10.06073019 10.82715855
|
|
u 3.945232472 10.3145478 10.32205474
|
|
u 4.865103146 10.38215636 10.4146614
|
|
u 9.731082077 3.625528903 5.518171209
|
|
u 9.48098139 3.67741247 5.386363416
|
|
u 9.74697792 4.033651072 5.155858873
|
|
u 10.20819252 11.28379538 5.90128345
|
|
u 10.12826186 11.02793516 4.902408673
|
|
u 10.88600198 10.95772473 6.038880449
|
|
u 10.50265782 4.874600751 11.24151118
|
|
u 10.06712059 4.844669573 0.7561101942
|
|
u 9.857744095 5.158942843 11.16816407
|
|
u 3.654952577 4.752214737 11.20680673
|
|
u 4.407998964 5.487463764 0.08138010627
|
|
u 4.236818836 4.667636654 10.62081535
|
|
u 3.477695825 0.203697267 5.01923601
|
|
u 3.895766618 11.59155261 5.696432229
|
|
u 3.498290282 0.1270431611 5.264526983
|
|
u 4.381773368 6.609659432 5.046422841
|
|
u 4.677579734 6.386116216 5.191698861
|
|
u 4.351087364 5.858394792 5.784205836
|
|
u 8.706722886 0.3139658636 11.36122228
|
|
u 2.729792279 11.43880105 0.009400111723
|
|
u 7.124945479 4.342595614 6.193506795
|
|
u 11.53630504 10.92997834 5.349499232
|
|
u 11.37693678 6.943605498 0.3599468749
|
|
u 4.588940387 3.619349802 11.54317309
|
|
u 5.665158176 11.71463547 4.960925666
|
|
u 3.61693223 7.031982221 4.713967426
|
|
d 9.621270125 10.22365221 11.21770393
|
|
d 10.25145315 10.7693006 10.74183327
|
|
d 9.591866148 10.39086805 0.1218536438
|
|
d 4.981428255 10.80927177 11.16251891
|
|
d 3.693248269 11.08813375 10.57971069
|
|
d 5.021513518 10.45943229 10.7594255
|
|
d 9.698187927 4.85147831 6.288691661
|
|
d 9.089601053 4.060095822 6.396122395
|
|
d 9.453016736 4.821789818 6.343494894
|
|
d 10.13478341 11.33308196 5.748496107
|
|
d 10.86306099 11.13800271 5.070009743
|
|
d 10.75890309 10.02337978 5.394902985
|
|
d 9.887325003 5.289594624 11.17247492
|
|
d 10.23242737 5.861708614 0.250535971
|
|
d 10.2002396 5.251659954 11.11459042
|
|
d 4.338044467 5.639348621 10.7120696
|
|
d 4.045207952 4.654681271 11.77020677
|
|
d 3.611599526 4.854387704 11.19963148
|
|
d 3.9487192 10.98473277 5.059867983
|
|
d 4.182681349 11.66971533 4.25684279
|
|
d 3.633054309 11.75261034 5.527548206
|
|
d 4.302143574 6.60092143 5.300725638
|
|
d 3.803664958 6.501068778 5.427632814
|
|
d 3.541361642 5.43301973 5.191255955
|
|
d 9.793874061 10.71291299 1.512799845
|
|
d 4.000327802 9.591935543 10.41885781
|
|
d 10.11545507 1.935494619 5.41407931
|
|
d 10.81272021 8.929489292 6.093707545
|
|
d 10.84392946 4.297409301 9.844619811
|
|
d 6.464473512 5.535456471 0.320318661
|
|
d 3.660286924 2.411544793 4.889751374
|
|
d 3.419861194 5.534189994 6.034327088
|
|
|
|
ParticleSet ion0 : 0 8 24
|
|
|
|
24
|
|
|
|
O 10.08625995 10.75409327 11.47366665
|
|
O 4.332869607 10.75608883 10.78882998
|
|
O 9.535291658 4.277908574 5.833079191
|
|
O 10.43711303 10.69326931 5.498822865
|
|
O 10.15916806 5.136780771 0.07105656791
|
|
O 4.321019492 5.097028983 11.23043214
|
|
O 4.170502884 11.69962374 5.00654762
|
|
O 4.107685621 5.911749494 5.076385925
|
|
H 8.345901801 11.45408774 11.49684551
|
|
H 2.528981999 11.13592062 11.13681462
|
|
H 7.712683343 4.715112858 5.912623784
|
|
H 0.4980442004 10.94178676 5.266382409
|
|
H 11.3692791 6.355463866 0.8259199857
|
|
H 3.978128008 3.254147386 11.30519075
|
|
H 5.892558408 11.29467941 4.382111186
|
|
H 3.911328622 7.665725698 4.440471303
|
|
H 10.48532558 10.42208427 1.492462522
|
|
H 4.353562403 8.934491844 10.34079848
|
|
H 9.563798098 2.443454669 5.441489798
|
|
H 10.2993998 9.170140669 6.58532653
|
|
H 10.68644618 4.998795338 10.05992611
|
|
H 5.788153823 5.350648248 0.5877840941
|
|
H 4.07442074 1.788192194 4.944750279
|
|
H 2.837692457 5.762601958 6.449065193
|
|
|
|
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 bench.s000 append = no
|
|
=========================================================
|
|
Walker Check Points are dumped every 90 block.
|
|
Walker Samples are dumped every 10 steps.
|
|
timestep = 2
|
|
blocks = 8
|
|
steps = 10
|
|
substeps = 1
|
|
current = 0
|
|
walkers = 0
|
|
Adding 8 walkers to 0 existing sets
|
|
Total number of walkers: 1024
|
|
Total weight: 1024
|
|
Resetting Properties of the walkers 1 x 14
|
|
CloneManager::makeClones makes 8 clones for W/Psi/H.
|
|
Cloning methods for both Psi and H are used
|
|
Initial partition of walkers 0 1 2 3 4 5 6 7 8
|
|
PbyP moves with drift, using VMCUpdatePbyPWithDriftFast
|
|
|
|
Samples are dumped in memory every 10 steps
|
|
Total Sample Size =8192
|
|
Sample Size per node=64
|
|
Sample size for thread 0 = 8
|
|
Sample size for thread 1 = 8
|
|
Sample size for thread 2 = 8
|
|
Sample size for thread 3 = 8
|
|
Sample size for thread 4 = 8
|
|
Sample size for thread 5 = 8
|
|
Sample size for thread 6 = 8
|
|
Sample size for thread 7 = 8
|
|
DiracDeterminantBase::buffer 8.4348 374784 0.000022506 0.008237 TIMER
|
|
DiracDeterminantBase::inverse 0.4371 4096 0.000106713 0.000427 TIMER
|
|
DiracDeterminantBase::ratio 15.3356 37901817 0.000000405 0.014976 TIMER
|
|
DiracDeterminantBase::spoval 158.3230 25974024 0.000006095 0.154612 TIMER
|
|
DiracDeterminantBase::spovgl 140.2970 5964017 0.000023524 0.137009 TIMER
|
|
DiracDeterminantBase::update 6.4957 1586215 0.000004095 0.006343 TIMER
|
|
EinsplineSetExtended::VGL 133.7682 5959921 0.000022445 0.130633 TIMER
|
|
EinsplineSetExtended::VGLMatrix 2.7902 4096 0.000681197 0.002725 TIMER
|
|
EinsplineSetExtended::ValueOnly 142.2706 25974024 0.000005477 0.138936 TIMER
|
|
Hamiltonian::ElecElec 9.8077 93184 0.000105251 0.009578 TIMER
|
|
Hamiltonian::IonIon 0.0521 93184 0.000000559 0.000051 TIMER
|
|
Hamiltonian::Kinetic 0.1432 93184 0.000001537 0.000140 TIMER
|
|
Hamiltonian::LocalECP 11.9178 93184 0.000127895 0.011638 TIMER
|
|
Hamiltonian::NonLocalECP 316.7002 93184 0.003398655 0.309278 TIMER
|
|
ParticleSet::makeMove 15.9485 5959921 0.000002676 0.015575 TIMER
|
|
ParticleSet::makeMoveOnSphere 0.0000 0 0.000000000 0.000000 TIMER
|
|
VMCUpdatePbyP::advance 1065.2945 92160 0.011559185 1.040327 TIMER
|
|
VMCUpdatePbyP::energy 333.2940 92160 0.003616472 0.325482 TIMER
|
|
VMCUpdatePbyP::movePbyP 222.2426 92160 0.002411487 0.217034 TIMER
|
|
VMCUpdatePbyP::updateMBO 260.4191 92160 0.002825728 0.254316 TIMER
|
|
libeinspline 252.6759 32065017 0.000007880 0.246754 TIMER
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a VMC block
|
|
QMC counter = 0
|
|
time step = 2
|
|
reference energy = -137.397
|
|
reference variance = 2.12333
|
|
====================================================
|
|
QMC Execution time = 2.660097616 secs
|
|
Creating DMCMP for the qmc driver
|
|
|
|
=========================================================
|
|
Start DMCOMP
|
|
File Root bench.s001 append = no
|
|
=========================================================
|
|
Walker Check Points are dumped every 2010 block.
|
|
Walker Samples are dumped every 2010 steps.
|
|
timestep = 0.02
|
|
blocks = 200
|
|
steps = 10
|
|
substeps = 1
|
|
current = 0
|
|
walkers = 8
|
|
Using the current 8 walkers.
|
|
Total number of walkers: 1024
|
|
Total weight: 1024
|
|
Resetting Properties of the walkers 1 x 14
|
|
EstimatorManager::add replace LocalEnergy estimator.
|
|
DMCOMP::resetUpdateEngines
|
|
Cannot make clones again. Use existing 8 clones
|
|
Creating WalkerController: target number of walkers = 8192
|
|
Using WalkerControlMPI for dynamic population control.
|
|
START ALL OVER
|
|
WalkerControlBase parameters
|
|
maxCopy = 2
|
|
QMC counter = 1
|
|
time step = 0.02
|
|
effective time step = 0.02
|
|
trial energy = -137.3965731
|
|
reference energy = -137.3965731
|
|
Feedback = 1
|
|
reference variance = 2.123329853
|
|
target walkers = 8192
|
|
branch cutoff = 50 75
|
|
Max and mimum walkers per node= 129 13
|
|
QMC Status (BranchMode) = 00001101
|
|
Initial partition of walkers on a node: 0 8 16 24 32 40 48 56 64
|
|
Updates by particle-by-particle moves using fast gradient version
|
|
DMC moves are rejected when a node crossing is detected
|
|
SimpleFixedNodeBranch::checkParameters
|
|
Average Energy of a population = -137.434
|
|
Energy Variance = 2.21651
|
|
|
|
Fluctuating population
|
|
Persisent walkers are killed after 1 MC sweeps
|
|
BranchInterval = 1
|
|
Steps per block = 10
|
|
Number of blocks = 200
|
|
|
|
DMC Engine Initialization = 0.136040202 secs
|
|
|
|
Warmup is completed after 100
|
|
|
|
TauEff = 0.01945562379
|
|
TauEff/Tau = 0.9727811897
|
|
Etrial = -137.8052595
|
|
Running average of energy = -137.7593381
|
|
Variance = 4.525830062
|
|
branch cutoff = 45.25830062 67.88745092
|
|
DMCUpdatePbyP::advance 202457.5557 2048000 0.098856228 197.712457 TIMER
|
|
DMCUpdatePbyP::energy 56681.5414 16403148 0.003455528 55.353068 TIMER
|
|
DMCUpdatePbyP::movePbyP 44609.5122 16403148 0.002719570 43.563977 TIMER
|
|
DMCUpdatePbyP::updateMBO 56588.2185 20433747 0.002769351 55.261932 TIMER
|
|
DiracDeterminantBase::buffer 1525.8365 65973244 0.000023128 1.490075 TIMER
|
|
DiracDeterminantBase::inverse 22.6312 344268 0.000065737 0.022101 TIMER
|
|
DiracDeterminantBase::ratio 2615.5294 6430733818 0.000000407 2.554228 TIMER
|
|
DiracDeterminantBase::spoval 26689.3874 4321676832 0.000006176 26.063855 TIMER
|
|
DiracDeterminantBase::spovgl 24007.3641 1054717010 0.000022762 23.444692 TIMER
|
|
DiracDeterminantBase::update 3775.6903 1075220657 0.000003512 3.687198 TIMER
|
|
EinsplineSetExtended::VGL 23112.4786 1054356359 0.000021921 22.570780 TIMER
|
|
EinsplineSetExtended::VGLMatrix 230.5145 360651 0.000639162 0.225112 TIMER
|
|
EinsplineSetExtended::ValueOnly 24070.5542 4321676832 0.000005570 23.506401 TIMER
|
|
Hamiltonian::ElecElec 1734.9242 16411340 0.000105715 1.694262 TIMER
|
|
Hamiltonian::IonIon 8.6440 16411340 0.000000527 0.008441 TIMER
|
|
Hamiltonian::Kinetic 26.3384 16411340 0.000001605 0.025721 TIMER
|
|
Hamiltonian::LocalECP 2097.4251 16411340 0.000127803 2.048267 TIMER
|
|
Hamiltonian::NonLocalECP 52800.3077 16411340 0.003217306 51.562800 TIMER
|
|
ParticleSet::makeMove 2822.0413 1054356359 0.000002677 2.755900 TIMER
|
|
ParticleSet::makeMoveOnSphere 0.0000 0 0.000000000 0.000000 TIMER
|
|
VMCUpdatePbyP::advance 0.0000 0 0.000000000 0.000000 TIMER
|
|
VMCUpdatePbyP::energy 0.0000 0 0.000000000 0.000000 TIMER
|
|
VMCUpdatePbyP::movePbyP 0.0000 0 0.000000000 0.000000 TIMER
|
|
VMCUpdatePbyP::updateMBO 0.0000 0 0.000000000 0.000000 TIMER
|
|
WalkerControlMPI::branch 2180.2530 255872 0.008520874 2.129153 TIMER
|
|
WalkerControlMPI::loadbalance 94.2382 255872 0.000368302 0.092029 TIMER
|
|
WalkerControlMPI::pre-loadbalance 2085.3259 255872 0.008149879 2.036451 TIMER
|
|
libeinspline 43037.5099 5387574023 0.000007988 42.028818 TIMER
|
|
====================================================
|
|
SimpleFixedNodeBranch::finalize after a DMC block
|
|
QMC counter = 1
|
|
time step = 0.02
|
|
effective time step = 0.0194552
|
|
trial energy = -137.822
|
|
reference energy = -137.815
|
|
reference variance = 4.52583
|
|
target walkers = 8192
|
|
branch cutoff = 45.2583 67.8875
|
|
Max and mimum walkers per node= 129 13
|
|
Feedback = 1
|
|
QMC Status (BranchMode) = 00001111
|
|
====================================================
|
|
QMC Execution time = 227.7226118 secs
|
|
Total Execution time = 230.3890546 secs
|
|
|
|
=========================================================
|
|
A new xml input file : bench.s001.cont.xml
|
|
Application 75555 resources: utime ~201417s, stime ~9758s
|