1  Input file(s): qmc_short_csvmc_all_nodrift.in.xml
2
3=====================================================
4                    QMCPACK 3.1.1
5
6  (c) Copyright 2003-  QMCPACK developers
7
8  Git branch: cs_fix
9  Last git commit: 3b97a1b669902c0444c72999b0f57c45e6e4919c-dirty
10  Last commit date: Fri Aug 18 15:33:29 2017 -0500
11=====================================================
12  Global options
13  async_swap=0 : using blocking send/recv for walker swaps
14
15  MPI Nodes            = 16
16  MPI Nodes per group  = 16
17  MPI Group ID         = 0
18  OMP_NUM_THREADS      = 1
19
20  Precision used in this calculation, see definitions in the manual:
21  Base precision      = double
22  Full precision      = double
23
24  Input XML = qmc_short_csvmc_all_nodrift.in.xml
25
26  Project = qmc_short_csvmc_all_nodrift
27  date    = 2017-08-29 17:48:59 MDT
28  host    = s1002448.srn.sandia.gov
29
30  DO NOT READ DENSITY
31  Offset for the random number seeds based on time 363
32  Random number offset = 363  seeds = 2467-2621
33  Create Global SuperCell
34  Simulation cell radius = 1.889726
35  Wigner-Seitz    radius = 1.889726
36<unitcell>
37<parameter name="lattice">
38      3.7794522700      0.0000000000      0.0000000000
39     -0.0000000000      3.7794522700      0.0000000000
40     -0.0000000000     -0.0000000000      3.7794522700
41</parameter>
42<parameter name="bconds">  p  p  p </parameter>
43<note>
44Volume (A^3) = 53.9866768459
45Reciprocal vectors without 2*pi.
46g_1 =       0.2645886040      0.0000000000      0.0000000000
47g_2 =      -0.0000000000      0.2645886040      0.0000000000
48g_3 =       0.0000000000     -0.0000000000      0.2645886040
49Metric tensor in real-space.
50h_1 = 14.2842594612 0.0000000000 0.0000000000
51h_2 = 0.0000000000 14.2842594612 0.0000000000
52h_3 = 0.0000000000 0.0000000000 14.2842594612
53Metric tensor in g-space.
54h_1 = 2.7637706884 0.0000000000 0.0000000000
55h_2 = 0.0000000000 2.7637706884 0.0000000000
56h_3 = 0.0000000000 0.0000000000 2.7637706884
57</note>
58<note>
59	Long-range breakup parameters:
60	rc*kc = 15.0000000000; rc = 1000000.0000000000; kc = 0.0000000000
61
62</note>
63</unitcell>
64  Creating e particleset
65  Initializing the lattice of e by the global supercell
66  All the species have the same mass 1.0000000000
67Particles are grouped. Safe to use groups
68	Long-range breakup parameters:
69	rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
70
71	WignerSeitzRadius = 1.8897261350
72
73	SimulationCellRadius = 1.8897261350
74
75	Long-range breakup parameters:
76	rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
77
78	WignerSeitzRadius = 1.8897261350
79
80	SimulationCellRadius = 1.8897261350
81
82---------------------------------------
83<unitcell>
84<parameter name="lattice">
85      3.7794522700      0.0000000000      0.0000000000
86     -0.0000000000      3.7794522700      0.0000000000
87     -0.0000000000     -0.0000000000      3.7794522700
88</parameter>
89<parameter name="bconds">  p  p  p </parameter>
90<note>
91Volume (A^3) = 53.9866768459
92Reciprocal vectors without 2*pi.
93g_1 =       0.2645886040      0.0000000000      0.0000000000
94g_2 =      -0.0000000000      0.2645886040      0.0000000000
95g_3 =       0.0000000000     -0.0000000000      0.2645886040
96Metric tensor in real-space.
97h_1 = 14.2842594612 0.0000000000 0.0000000000
98h_2 = 0.0000000000 14.2842594612 0.0000000000
99h_3 = 0.0000000000 0.0000000000 14.2842594612
100Metric tensor in g-space.
101h_1 = 2.7637706884 0.0000000000 0.0000000000
102h_2 = 0.0000000000 2.7637706884 0.0000000000
103h_3 = 0.0000000000 0.0000000000 2.7637706884
104</note>
105<note>
106	Long-range breakup parameters:
107	rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
108
109</note>
110</unitcell>
111---------------------------------------
112
113  Creating Structure Factor for periodic systems 7.9376581200
114  KContainer initialised with cutoff 7.9376581200
115   # of K-shell  = 21
116   # of K points = 460
117e
118  Creating ion0 particleset
119  Initializing the lattice of ion0 by the global supercell
120  All the species have the same mass 1837.3622193400
121Particles are grouped. Safe to use groups
122	Long-range breakup parameters:
123	rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
124
125	WignerSeitzRadius = 1.8897261350
126
127	SimulationCellRadius = 1.8897261350
128
129	Long-range breakup parameters:
130	rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
131
132	WignerSeitzRadius = 1.8897261350
133
134	SimulationCellRadius = 1.8897261350
135
136---------------------------------------
137<unitcell>
138<parameter name="lattice">
139      3.7794522700      0.0000000000      0.0000000000
140     -0.0000000000      3.7794522700      0.0000000000
141     -0.0000000000     -0.0000000000      3.7794522700
142</parameter>
143<parameter name="bconds">  p  p  p </parameter>
144<note>
145Volume (A^3) = 53.9866768459
146Reciprocal vectors without 2*pi.
147g_1 =       0.2645886040      0.0000000000      0.0000000000
148g_2 =      -0.0000000000      0.2645886040      0.0000000000
149g_3 =       0.0000000000     -0.0000000000      0.2645886040
150Metric tensor in real-space.
151h_1 = 14.2842594612 0.0000000000 0.0000000000
152h_2 = 0.0000000000 14.2842594612 0.0000000000
153h_3 = 0.0000000000 0.0000000000 14.2842594612
154Metric tensor in g-space.
155h_1 = 2.7637706884 0.0000000000 0.0000000000
156h_2 = 0.0000000000 2.7637706884 0.0000000000
157h_3 = 0.0000000000 0.0000000000 2.7637706884
158</note>
159<note>
160	Long-range breakup parameters:
161	rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
162
163</note>
164</unitcell>
165---------------------------------------
166
167  Creating Structure Factor for periodic systems 7.9376581200
168  KContainer initialised with cutoff 7.9376581200
169   # of K-shell  = 21
170   # of K points = 460
171ion0
172  Creating ion1 particleset
173  Initializing the lattice of ion1 by the global supercell
174  All the species have the same mass 1837.3622193400
175Particles are grouped. Safe to use groups
176	Long-range breakup parameters:
177	rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
178
179	WignerSeitzRadius = 1.8897261350
180
181	SimulationCellRadius = 1.8897261350
182
183	Long-range breakup parameters:
184	rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
185
186	WignerSeitzRadius = 1.8897261350
187
188	SimulationCellRadius = 1.8897261350
189
190---------------------------------------
191<unitcell>
192<parameter name="lattice">
193      3.7794522700      0.0000000000      0.0000000000
194     -0.0000000000      3.7794522700      0.0000000000
195     -0.0000000000     -0.0000000000      3.7794522700
196</parameter>
197<parameter name="bconds">  p  p  p </parameter>
198<note>
199Volume (A^3) = 53.9866768459
200Reciprocal vectors without 2*pi.
201g_1 =       0.2645886040      0.0000000000      0.0000000000
202g_2 =      -0.0000000000      0.2645886040      0.0000000000
203g_3 =       0.0000000000     -0.0000000000      0.2645886040
204Metric tensor in real-space.
205h_1 = 14.2842594612 0.0000000000 0.0000000000
206h_2 = 0.0000000000 14.2842594612 0.0000000000
207h_3 = 0.0000000000 0.0000000000 14.2842594612
208Metric tensor in g-space.
209h_1 = 2.7637706884 0.0000000000 0.0000000000
210h_2 = 0.0000000000 2.7637706884 0.0000000000
211h_3 = 0.0000000000 0.0000000000 2.7637706884
212</note>
213<note>
214	Long-range breakup parameters:
215	rc*kc = 15.0000000000; rc = 1.8897261350; kc = 7.9376581200
216
217</note>
218</unitcell>
219---------------------------------------
220
221  Creating Structure Factor for periodic systems 7.9376581200
222  KContainer initialised with cutoff 7.9376581200
223   # of K-shell  = 21
224   # of K points = 460
225ion1
226 Adding WavefunctionFactory for psi0
227building sposet collection of type bspline
228EinsplineSetBuilder:  using libeinspline for B-spline orbitals.
229Built BasisSetBuilder "bspline" of type bspline
230  Building SPOSet "spoA_u" with bspline BasisSetBuilder
231TOKEN=0 createSPOSetFromXML /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 61
232  Distance table for AA: source/target = e useSoA =0
233    PBC=bulk Orthorhombic=yes  Using SymmetricDTD<T,DIM,PPPO> 9
234 Using bounding box/reduced coordinates with
235  ... ParticleSet::addTable Create Table #0 e_e
236  Distance table for AB: source = ion0 target = e
237    PBC=bulk Orthorhombic=yes  Using AsymmetricDTD<T,D,PPPO> 9
238 Using bonding box/reduced coordinates
239  ... ParticleSet::addTable Create Table #1 ion0_e
240  TileMatrix =
241 [  1  0  0
242    0  1  0
243    0  0  1 ]
244  Reading 1 orbitals from HDF5 file.
245TOKEN=1 ReadOrbitalInfo /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderOld.cpp 37
246  HDF5 orbital file version 2.0.0
247TOKEN=2 ReadOrbitalInfo_ESHDF /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 49
248  Reading orbital file in ESHDF format.
249  ESHDF orbital file version 2.0.0
250  Lattice =
251    [  3.779452  0.000000  0.000000
252       0.000000  3.779452  0.000000
253       0.000000  0.000000  3.779452 ]
254  SuperLattice =
255    [  3.779452  0.000000  0.000000
256       0.000000  3.779452  0.000000
257       0.000000  0.000000  3.779452 ]
258TOKEN=3 CheckLattice /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 102
259bands=5, elecs=2, spins=1, twists=1, muffin tins=0, core states=0
260atomic orbital=0
261Atom type(0) = 1
262Atom type(1) = 1
263   Skip initialization of the density
264TIMER  EinsplineSetBuilder::ReadOrbitalInfo 0.0049390793
265TIMER  EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000271797
266Found 1 distinct supercell twists.
267number of things
2681
2691
270Super twist #0:  [   0.00000   0.00000   0.00000 ]
271  Using supercell twist 0:  [   0.00000   0.00000   0.00000]
272TOKEN=4 OccupyBands /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 798
273TOKEN=5 OccupyBands_ESHDF /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 419
274Sorting the bands now:
275We will read 1 distinct orbitals.
276There are 0 core states and 1 valence states.
277TOKEN=6 TileIons /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 324
278Rcut = 0.0000000000
279dilation = 1
280TOKEN=7 bcastSortBands /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/einspline_helper.hpp 356
281BandInfoGroup::selectBands bigspace has 5 distinct orbitals
282BandInfoGroup::selectBands using distinct orbitals [0,1)
283  Number of distinct bands 1
284  First Band index 0
285  First SPO index 0
286  Size of SPOs 1
287  AdoptorName = SplineC2CSoAAdoptor
288  Using complex einspline table
289  Can use SoA implementation for mGL
290NumDistinctOrbitals 1 numOrbs = 1
291TOKEN=8 ReadGvectors_ESHDF /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderReadBands_ESHDF.cpp 671
292B-spline mesh factor is 1.0000000000
293B-spline mesh size is (52, 52, 52)
294Maxmimum number of Gvecs 10131
295  Using meshsize=                52                52                52
296  vs input meshsize=                52                52                52
297  SplineAdoptorReader initialize_spline_pio 0.0635280609 sec
298MEMORY increase 5 MB BsplineSetReader
299  MEMORY allocated SplineAdoptorReader 5 MB
300TIMER  EinsplineSetBuilder::ReadBands 0.0872910023
301   Using Identity for the LCOrbitalSet
302  Building SPOSet "spoA_d" with bspline BasisSetBuilder
303TOKEN=9 createSPOSetFromXML /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 61
304  ... ParticleSet::addTable Reuse Table #1 ion0_e
305SPOSet parameters match in EinsplineSetBuilder:  cloning EinsplineSet object.
306   Using Identity for the LCOrbitalSet
307  Creating a determinant updetA group=0 sposet=spoA_u
308  Reusing a SPO set spoA_u
309Using DiracDeterminantBase
310
311  Creating a determinant downdetA group=1 sposet=spoA_d
312  Reusing a SPO set spoA_d
313Using DiracDeterminantBase
314
315  FermionWF=SlaterDet
316
317  Using BsplineBuilder for one-body jastrow with B-spline functions
318  ... ParticleSet::addTable Reuse Table #1 ion0_e
319  ... ParticleSet::addTable Reuse Table #1 ion0_e
320  Jastrow cutoff unspecified.  Setting to Wigner-Seitz radius = 1.8897261350.
321 size = 8 parameters
322 cusp = 1.0000000000
323 rcut = 1.8897261350
324Parameter     Name      Value
325eH_0 0.0020660204 1 1  ON 0
326eH_1 -0.0028419270 1 1  ON 1
327eH_2 0.0036266191 1 1  ON 2
328eH_3 -0.0019139303 1 1  ON 3
329eH_4 0.0000084572 1 1  ON 4
330eH_5 0.0007380322 1 1  ON 5
331eH_6 0.0000363517 1 1  ON 6
332eH_7 0.0001299636 1 1  ON 7
333  BsplineJastrowBuilder adds a functor with cusp = -0.5000000000
334  Jastrow cutoff unspecified.  Setting to Wigner-Seitz radius = 1.8897261350.
335 size = 8 parameters
336 cusp = -0.5000000000
337 rcut = 1.8897261350
338Parameter     Name      Value
339ud_0 0.5954603818 1 1  ON 0
340ud_1 0.5062051797 1 1  ON 1
341ud_2 0.3746940461 1 1  ON 2
342ud_3 0.2521010502 1 1  ON 3
343ud_4 0.1440163317 1 1  ON 4
344ud_5 0.0779668825 1 1  ON 5
345ud_6 0.0380442055 1 1  ON 6
346ud_7 0.0144932087 1 1  ON 7
347 Adding WavefunctionFactory for psi1
348building sposet collection of type bspline
349EinsplineSetBuilder:  using libeinspline for B-spline orbitals.
350Built BasisSetBuilder "bspline" of type bspline
351  Building SPOSet "spoB_u" with bspline BasisSetBuilder
352TOKEN=0 createSPOSetFromXML /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 61
353  Distance table for AB: source = ion1 target = e
354    PBC=bulk Orthorhombic=yes  Using AsymmetricDTD<T,D,PPPO> 9
355 Using bonding box/reduced coordinates
356  ... ParticleSet::addTable Create Table #2 ion1_e
357  TileMatrix =
358 [  1  0  0
359    0  1  0
360    0  0  1 ]
361  Reading 1 orbitals from HDF5 file.
362TOKEN=1 ReadOrbitalInfo /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderOld.cpp 37
363  HDF5 orbital file version 2.1.0
364TOKEN=2 ReadOrbitalInfo_ESHDF /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 49
365  Reading orbital file in ESHDF format.
366  ESHDF orbital file version 2.1.0
367  Lattice =
368    [  3.779452  0.000000  0.000000
369       0.000000  3.779452  0.000000
370       0.000000  0.000000  3.779452 ]
371  SuperLattice =
372    [  3.779452  0.000000  0.000000
373       0.000000  3.779452  0.000000
374       0.000000  0.000000  3.779452 ]
375TOKEN=3 CheckLattice /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 102
376bands=5, elecs=2, spins=1, twists=1, muffin tins=0, core states=0
377atomic orbital=0
378Atom type(0) = 1
379Atom type(1) = 1
380   Skip initialization of the density
381TIMER  EinsplineSetBuilder::ReadOrbitalInfo 0.0023050308
382TIMER  EinsplineSetBuilder::BroadcastOrbitalInfo 0.0000488758
383Found 1 distinct supercell twists.
384number of things
3851
3861
387Super twist #0:  [   0.00000   0.00000   0.00000 ]
388  Using supercell twist 0:  [   0.00000   0.00000   0.00000]
389TOKEN=4 OccupyBands /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 798
390TOKEN=5 OccupyBands_ESHDF /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp 419
391Sorting the bands now:
392We will read 1 distinct orbitals.
393There are 0 core states and 1 valence states.
394TOKEN=6 TileIons /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp 324
395Rcut = 0.0000000000
396dilation = 1
397TOKEN=7 bcastSortBands /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/einspline_helper.hpp 356
398BandInfoGroup::selectBands bigspace has 5 distinct orbitals
399BandInfoGroup::selectBands using distinct orbitals [0,1)
400  Number of distinct bands 1
401  First Band index 0
402  First SPO index 0
403  Size of SPOs 1
404  AdoptorName = SplineC2CSoAAdoptor
405  Using complex einspline table
406  Can use SoA implementation for mGL
407NumDistinctOrbitals 1 numOrbs = 1
408TOKEN=8 ReadGvectors_ESHDF /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilderReadBands_ESHDF.cpp 671
409B-spline mesh factor is 1.0000000000
410B-spline mesh size is (52, 52, 52)
411Maxmimum number of Gvecs 10131
412  Using meshsize=                52                52                52
413  vs input meshsize=                52                52                52
414  SplineAdoptorReader initialize_spline_pio 0.0687680244 sec
415MEMORY increase 5 MB BsplineSetReader
416  MEMORY allocated SplineAdoptorReader 5 MB
417TIMER  EinsplineSetBuilder::ReadBands 1.2349281311
418   Using Identity for the LCOrbitalSet
419  Building SPOSet "spoB_d" with bspline BasisSetBuilder
420TOKEN=9 createSPOSetFromXML /remote/rclay/Software/qmcdev_git/qmcpack/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp 61
421  ... ParticleSet::addTable Reuse Table #2 ion1_e
422SPOSet parameters match in EinsplineSetBuilder:  cloning EinsplineSet object.
423   Using Identity for the LCOrbitalSet
424  Creating a determinant updetB group=0 sposet=spoB_u
425  Reusing a SPO set spoB_u
426Using DiracDeterminantBase
427
428  Creating a determinant downdetB group=1 sposet=spoB_d
429  Reusing a SPO set spoB_d
430Using DiracDeterminantBase
431
432  FermionWF=SlaterDet
433
434  Using BsplineBuilder for one-body jastrow with B-spline functions
435  ... ParticleSet::addTable Reuse Table #2 ion1_e
436  ... ParticleSet::addTable Reuse Table #2 ion1_e
437  Jastrow cutoff unspecified.  Setting to Wigner-Seitz radius = 1.8897261350.
438 size = 8 parameters
439 cusp = 1.0000000000
440 rcut = 1.8897261350
441Parameter     Name      Value
442eH_0 0.0020660204 1 1  ON 0
443eH_1 -0.0028419270 1 1  ON 1
444eH_2 0.0036266191 1 1  ON 2
445eH_3 -0.0019139303 1 1  ON 3
446eH_4 0.0000084572 1 1  ON 4
447eH_5 0.0007380322 1 1  ON 5
448eH_6 0.0000363517 1 1  ON 6
449eH_7 0.0001299636 1 1  ON 7
450  BsplineJastrowBuilder adds a functor with cusp = -0.5000000000
451  Jastrow cutoff unspecified.  Setting to Wigner-Seitz radius = 1.8897261350.
452 size = 8 parameters
453 cusp = -0.5000000000
454 rcut = 1.8897261350
455Parameter     Name      Value
456ud_0 0.5954603818 1 1  ON 0
457ud_1 0.5062051797 1 1  ON 1
458ud_2 0.3746940461 1 1  ON 2
459ud_3 0.2521010502 1 1  ON 3
460ud_4 0.1440163317 1 1  ON 4
461ud_5 0.0779668825 1 1  ON 5
462ud_6 0.0380442055 1 1  ON 6
463ud_7 0.0144932087 1 1  ON 7
464  QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
465  ... ParticleSet::addTable Reuse Table #0 e_e
466  ... ParticleSet::addTable Reuse Table #0 e_e
467
468  Creating CoulombHandler with the optimal breakup.
469  KContainer initialised with cutoff 49.8737768728
470   # of K-shell  = 753
471   # of K points = 112934
472  NUMBER OF OPT_BREAK KVECS = 29180498247
473 finding kc:  7.9376581200 , -1.0000000000
474  LRBreakp parameter Kc =7.9376581200
475    Continuum approximation in k = [49.8737768728,3175.0632479875)
476
477   LR Breakup chi^2 = 0.0000000000
478   PBCAA self-interaction term -1.6216618848
479   PBCAA total constant -1.6752399688
480  Maximum K shell 20
481  Number of k vectors 460
482  Fixed Coulomb potential for e
483    e-e Madelung Const. =-0.3619637618
484    Vtot     =0.0000000000
485  QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
486QMCHamiltonian::addOperatorType added type coulomb named ElecElec
487  Distance table for AA: source/target = ion0 useSoA =1
488    PBC=bulk Orthorhombic=yes  Using SoaDistanceTableAA<T,D,PPPO> of SoA layout 9
489 Using bounding box/reduced coordinates with
490  ... ParticleSet::addTable Create Table #0 ion0_ion0
491  ... ParticleSet::addTable Reuse Table #0 ion0_ion0
492  Clone CoulombHandler.
493   PBCAA self-interaction term -1.6216618848
494   PBCAA total constant -1.6752399688
495  Maximum K shell 20
496  Number of k vectors 460
497  Fixed Coulomb potential for ion0
498    e-e Madelung Const. =-0.3619637618
499    Vtot     =-0.9628996182
500  QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
501QMCHamiltonian::addOperatorType added type coulomb named IonIon
502  ... ParticleSet::addTable Reuse Table #1 ion0_e
503  ... ParticleSet::addTable Reuse Table #1 ion0_e
504  Clone CoulombHandler.
505   Constant of PBCAB 0.1071561681
506  Rcut                1.8897261350
507  Maximum K shell     20
508  Number of k vectors 460
509  QMCHamiltonian::addOperator ElecIon to H, physical Hamiltonian
510QMCHamiltonian::addOperatorType added type coulomb named ElecIon
511  QMCHamiltonian::addOperator Flux to auxH
512QMCHamiltonian::addOperatorType added type flux named Flux
513
514  QMCHamiltonian::add2WalkerProperty added
515    5 to P::PropertyList
516    0 to P::Collectables
517    starting Index of the observables in P::PropertyList = 9
518  QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
519  ... ParticleSet::addTable Reuse Table #0 e_e
520  ... ParticleSet::addTable Reuse Table #0 e_e
521  Clone CoulombHandler.
522   PBCAA self-interaction term -1.6216618848
523   PBCAA total constant -1.6752399688
524  Maximum K shell 20
525  Number of k vectors 460
526  Fixed Coulomb potential for e
527    e-e Madelung Const. =-0.3619637618
528    Vtot     =0.0000000000
529  QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
530QMCHamiltonian::addOperatorType added type coulomb named ElecElec
531  Distance table for AA: source/target = ion1 useSoA =1
532    PBC=bulk Orthorhombic=yes  Using SoaDistanceTableAA<T,D,PPPO> of SoA layout 9
533 Using bounding box/reduced coordinates with
534  ... ParticleSet::addTable Create Table #0 ion1_ion1
535  ... ParticleSet::addTable Reuse Table #0 ion1_ion1
536  Clone CoulombHandler.
537   PBCAA self-interaction term -1.6216618848
538   PBCAA total constant -1.6752399688
539  Maximum K shell 20
540  Number of k vectors 460
541  Fixed Coulomb potential for ion1
542    e-e Madelung Const. =-0.3619637618
543    Vtot     =-0.9581655963
544  QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
545QMCHamiltonian::addOperatorType added type coulomb named IonIon
546  ... ParticleSet::addTable Reuse Table #2 ion1_e
547  ... ParticleSet::addTable Reuse Table #2 ion1_e
548  Clone CoulombHandler.
549   Constant of PBCAB 0.1071561681
550  Rcut                1.8897261350
551  Maximum K shell     20
552  Number of k vectors 460
553  QMCHamiltonian::addOperator ElecIon to H, physical Hamiltonian
554QMCHamiltonian::addOperatorType added type coulomb named ElecIon
555  QMCHamiltonian::addOperator Flux to auxH
556QMCHamiltonian::addOperatorType added type flux named Flux
557
558  QMCHamiltonian::add2WalkerProperty added
559    5 to P::PropertyList
560    0 to P::Collectables
561    starting Index of the observables in P::PropertyList = 9
562ParticleSetPool::randomize
563  Initialization Execution time = 2.3840 secs
564=========================================================
565 Summary of QMC systems
566=========================================================
567ParticleSetPool has:
568
569  ParticleSet e : 0 1 2
570
571    2
572
573    u  3.3383890879e-01  3.6573401703e+00  2.7643782882e+00
574    d  2.3332583892e+00  2.4574128518e+00  2.8903341377e+00
575
576  ParticleSet ion0 : 0 2
577
578    2
579
580    H  0.0000000000e+00  0.0000000000e+00  0.0000000000e+00
581    H  1.8897261400e+00  1.8897261400e+00  1.8897261400e+00
582
583  ParticleSet ion1 : 0 2
584
585    2
586
587    H  0.0000000000e+00  0.0000000000e+00  0.0000000000e+00
588    H  2.0897261400e+00  2.0897261400e+00  2.0897261400e+00
589
590  Hamiltonian h0
591  Kinetic         Kinetic energy
592  ElecElec        CoulombPBCAA potential: e_e
593  IonIon          CoulombPBCAA potential: ion0_ion0
594  ElecIon         CoulombPBCAB potential source: ion0
595
596  Hamiltonian h1
597  Kinetic         Kinetic energy
598  ElecElec        CoulombPBCAA potential: e_e
599  IonIon          CoulombPBCAA potential: ion1_ion1
600  ElecIon         CoulombPBCAB potential source: ion1
601
602=========================================================
603  Start CSVMC
604  File Root qmc_short_csvmc_all_nodrift.s000 append = no
605=========================================================
606  Adding 16 walkers to 0 existing sets
607  Total number of walkers: 2.5600000000e+02
608  Total weight: 2.5600000000e+02
609  Resetting Properties of the walkers 2 x 14
610
611<vmc function="put">
612  qmc_counter=0  my_counter=0
613  time step      = 1.0000000000e+00
614  blocks         = 1000
615  steps          = 60
616  substeps       = 5
617  current        = 0
618  target samples = 1.6000000000e+01
619  walkers/mpi    = 16
620
621  stepsbetweensamples = 60000
622<parameter name="blocks" condition="int">1000</parameter>
623<parameter name="blocks_between_recompute" condition="int">0</parameter>
624<parameter name="check_properties" condition="int">100</parameter>
625<parameter name="checkproperties" condition="int">100</parameter>
626<parameter name="current" condition="int">0</parameter>
627<parameter name="dmcwalkersperthread" condition="real">1.6000000000e+01</parameter>
628<parameter name="equilblocks" condition="int">-1</parameter>
629<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
630<parameter name="record_configs" condition="int">0</parameter>
631<parameter name="record_walkers" condition="int">60000</parameter>
632<parameter name="recordconfigs" condition="int">0</parameter>
633<parameter name="recordwalkers" condition="int">60000</parameter>
634<parameter name="rewind" condition="int">0</parameter>
635<parameter name="samples" condition="real">1.6000000000e+01</parameter>
636<parameter name="samplesperthread" condition="real">1.6000000000e+01</parameter>
637<parameter name="steps" condition="int">60</parameter>
638<parameter name="stepsbetweensamples" condition="int">60000</parameter>
639<parameter name="store_configs" condition="int">0</parameter>
640<parameter name="storeconfigs" condition="int">0</parameter>
641<parameter name="sub_steps" condition="int">5</parameter>
642<parameter name="substeps" condition="int">5</parameter>
643<parameter name="tau" condition="au">1.0000000000e+00</parameter>
644<parameter name="time_step" condition="au">1.0000000000e+00</parameter>
645<parameter name="timestep" condition="au">1.0000000000e+00</parameter>
646<parameter name="use_drift" condition="string">no</parameter>
647<parameter name="usedrift" condition="string">no</parameter>
648<parameter name="walkers" condition="int">16</parameter>
649<parameter name="warmup_steps" condition="int">4000</parameter>
650<parameter name="warmupsteps" condition="int">4000</parameter>
651  DumpConfig==false Nothing (configurations, state) will be saved.
652  Walker Samples are dumped every 60000 steps.
653</vmc>
654  Adding a default LocalEnergyEstimator for the MainEstimator
655  Initial partition of walkers 0 16
656  Using walker-by-walker update
657
658  Total Sample Size   =256
659  Walker distribution on root = 0 16
660====================================================
661  SimpleFixedNodeBranch::finalize after a VMC block
662    QMC counter        = 0
663    time step          = 1
664    reference energy   = -1.82672
665    reference variance = 0.0776183
666====================================================
667  QMC Execution time = 1.6501e+01 secs
668  Total Execution time = 1.6506e+01 secs
669
670=========================================================
671  A new xml input file : qmc_short_csvmc_all_nodrift.s000.cont.xml
672