Testing the compiled programs
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[edit]
Testing ZORI
In order to do a quick test of the compile zori executable one can run the following short VMC and DMC runs. Make sure your paths are set so that zori , zavg and zopt (if compiled) are accessible. Download or copy over psi.xml, be-orbitals.xml, dmc.xml, vmc.xml, and walkers-0.xml.
[edit]
VMC test
Run the following command zori -i vmc.xml -p psi.xml -r walkers
Linked here is what will be output to screen (or your standard out).
The following files should be created: new_walkers-0.xml and zori-energy.out .
If you type the following command zavg you should get values very close to the following:
---------- zavg --- averaging tool for zori ---------- File [zori-energy.out] contains 2 fields with 50 records each. Variational Monte Carlo output file detected: Averaging... Block # points Mean Variance Std.Dev. Error Bar (-> in kcal/mol, eV) 1 50 -14.5559641209 0.0180170262 0.1342275164 0.0189826374 11.9118 0.5165
[edit]
DMC test
Run the following command zori -i vmc.xml -p psi.xml -r walkers
Linked here is what will be output to screen.
The following files should be created: new_walkers-0.xml and zori-energy.out if they were not already present from a previous VMC run.
If you type the following command zavg you should get values very close to the following:
---------- zavg --- averaging tool for zori ---------- File [zori-energy.out] contains 4 fields with 30 records each. Diffusion Monte Carlo output file detected: Averaging... Block # points Mean Variance Std.Dev. Error Bar (-> in kcal/mol, eV) 1 30 -14.7434088149 0.0352800373 0.1878298095 0.0342928745 21.5191 0.9332
Also check that number of walkers is changing in the simulation by doing an less on zori-energy.txt. It should look similar to the following:
#iter NumWalkers Energy RefEnergy 5 98 -1.46500794221814825136E+01 -1.44938521393490322708E+01 10 97 -1.49403039571913218708E+01 -1.44938521393490322708E+01 15 103 -1.54869579336286715687E+01 -1.44938521393490322708E+01 20 101 -1.50992465675664675473E+01 -1.44938521393490322708E+01 25 103 -1.47565501963298402188E+01 -1.44938521393490322708E+01 30 110 -1.46908375623150337930E+01 -1.44938521393490322708E+01 35 114 -1.46061802672373453049E+01 -1.44938521393490322708E+01 40 113 -1.45475684838765975115E+01 -1.44938521393490322708E+01 45 120 -1.45296023577222079837E+01 -1.44938521393490322708E+01 50 129 -1.45920589315428621546E+01 -1.44938521393490322708E+01 55 134 -1.45568603712487174562E+01 -1.44938521393490322708E+01 60 138 -1.46456218207752737470E+01 -1.44938521393490322708E+01 65 142 -1.46928520120836001439E+01 -1.44938521393490322708E+01 70 151 -1.47647941743729003150E+01 -1.44938521393490322708E+01 75 163 -1.46984039996313207155E+01 -1.44938521393490322708E+01 80 176 -1.49835143599150146798E+01 -1.44938521393490322708E+01 85 178 -1.47164531992308447172E+01 -1.44938521393490322708E+01 90 185 -1.47213677615750579974E+01 -1.44938521393490322708E+01 95 211 -1.47353550843743423826E+01 -1.44938521393490322708E+01 100 230 -1.46161095870191299895E+01 -1.44938521393490322708E+01 105 235 -1.46295863466872351211E+01 -1.45056788232750371037E+01 110 248 -1.47143814948218842886E+01 -1.45056788232750371037E+01 115 256 -1.47738614496241851270E+01 -1.45056788232750371037E+01 120 284 -1.48541681112743333415E+01 -1.45056788232750371037E+01 125 317 -1.47046745130083937880E+01 -1.45056788232750371037E+01 130 356 -1.46739631631850713234E+01 -1.45056788232750371037E+01 135 376 -1.46714512827124199390E+01 -1.45056788232750371037E+01 140 403 -1.47358036895560342572E+01 -1.45056788232750371037E+01 145 403 -1.48013770907099431184E+01 -1.45056788232750371037E+01 150 401 -1.47122792547117438033E+01 -1.45056788232750371037E+01
[edit]
Testing ZOPT
After having verified that zori works for VMC and DMC one can test if the ZOPT optimizer is functional.
Besides the above files you will have to download the file qntr.xml.
To run type the following command: zopt -i qntr.xml -p psi.xml -r walkers and the files new_psi.xml and zopt-output-qntr.txt should be generated.
the output to the screen/standard output looks similar to this
[edit]
Testing your HDF5 functionality
To do a quick test of your installation of HDF5 libraries and its compatibility with you zori executable run the following command to convert xml walkers to hdf5 walkers:
zori -K -X -p psi.xml -r walkers -w walkerFile
If all goes well the file walkerFile.hdf5 will be generated. Test that this file is valid by running a short vmc run with the following command:
zori -i vmc.xml -p psi.xml -H -r walkerFile.hdf5
If all goes well the vmc will run as before, but this time reading from HDF5 formated walker file rather than from the XML formated walker file.
Input will be read from `vmc.xml' .
Wavefunction will be read from `psi.xml' .
Walker I/O will be done using HDF 5.
Walkers will be read from `walkerFile.hdf5' .
______ _
___ /______ _______ __(_)
__ / _ __ \__ ___/__ /
_ /__/ /_/ /_ / _ /
/____/\____/ /_/ /_/
-- ZORI --
[ A molecular quantum Monte Carlo code ]
version 0.990 Alpha
(C) 2001-2005 Alan Aspuru-Guzik
Warning: I am running with GSL runtime array checking, things could be slow.
Compiled using GSL version 1.5
I am the MPI Server of 1 parallel task(s).
Run by domin () in [/home/domin/zori/src].
Wavefunction dimensions set to 3.
Parsing wavefunction XML file...
Reading in External Potential Parameters...
Potential Type is Molecular
No Fragment found for Be. Assuming Fragment=1
No Symmetry label found for Be. Assuming Symmetry=1
Number of atoms read: 1
No [ X Y Z ] Name Mulliken Charge Spin Polarization
1 (0.000000, 0.000000, 0.000000) Be 0.000000 0.000000
Reading in mean field parameters...
Spline Engine will be used
Reading antisymmetric component of the guiding function
Filename for spline engline is ./be-orbitals.xml
Molecular orbitals will not be re-scaled to avoid zero-valued
determinants.
Psi will be composed using the NON Logarithmic routine
Prescanning Fock space ocuppations
I will read 1 determinant(s) of 4 particles in 2 orbitals...
Approximate per walker memory footprint is 308 bytes
Number of alpha electrons: 2. Number of beta electrons: 2
I will evaluate a total of 2 alpha and 2 beta orbitals for all 1 determinant(s).
MO Evaluations / step: 8
MOLIB: Parsing XML file...
MOLIB: Reading in options
MOLIB: Vector cutoff: 1.000000e-16 Primitive cutoff: 1.000000e-16
MOLIB: Contraction effective minimum radial value: 1.000000e-18
MOLIB: Contraction effective minimum |laplacian|: 1.000000e-20 [DEPRECATED. Not used for the moment]
MOLIB: Contraction effective minimum amplitude ratio |y|/|y_max|: 1.000000e-20
MOLIB: Bounded by [1.200000e+01,1.700000e+01] extents
MOLIB: Splines will be used for evaluation of the orbitals
MOLIB: Gradient and Laplacians will be stored in separate splines
MOLIB: Creating one spline per unique contraction.
MOLIB: Spline knots / molecular orbital 2000
MOLIB: Reading in Basis functions...
MOLIB: Center "Be" located at (0.000000,0.000000,0.000000) has 8 contractions and a charge of 4.000000.
MOLIB: Contraction of 6 primitives will be slaterized
MOLIB: Primitive type "S" for center "Be".
MOLIB: Primitive #0
MOLIB: Gaussian-type [S](x^0 y^0 z^0) Coeff. 8.389997e-04 Exp. 3.630000e+03, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive type "S" for center "Be".
MOLIB: Primitive #1
MOLIB: Gaussian-type [S](x^0 y^0 z^0) Coeff. 6.734998e-03 Exp. 5.323000e+02, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive type "S" for center "Be".
MOLIB: Primitive #2
MOLIB: Gaussian-type [S](x^0 y^0 z^0) Coeff. 3.572599e-02 Exp. 1.178000e+02, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive type "S" for center "Be".
MOLIB: Primitive #3
MOLIB: Gaussian-type [S](x^0 y^0 z^0) Coeff. 1.386350e-01 Exp. 3.266000e+01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive type "S" for center "Be".
MOLIB: Primitive #4
MOLIB: Gaussian-type [S](x^0 y^0 z^0) Coeff. 3.853989e-01 Exp. 1.048000e+01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive type "S" for center "Be".
MOLIB: Primitive #5
MOLIB: Gaussian-type [S](x^0 y^0 z^0) Coeff. 5.476878e-01 Exp. 3.668000e+00, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Contraction has 6 primitives of degeneracy 1
MOLIB: Reading contraction of 2 primitives.
MOLIB: Primitive type "S" for center "Be".
MOLIB: Primitive #0
MOLIB: Gaussian-type [S](x^0 y^0 z^0) Coeff. 2.134061e-01 Exp. 3.668000e+00, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive type "S" for center "Be".
MOLIB: Primitive #1
MOLIB: Gaussian-type [S](x^0 y^0 z^0) Coeff. 8.146923e-01 Exp. 1.354000e+00, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Contraction has 2 primitives of degeneracy 1
MOLIB: Reading contraction of 1 primitives.
MOLIB: Primitive type "S" for center "Be".
MOLIB: Primitive #0
MOLIB: Gaussian-type [S](x^0 y^0 z^0) Coeff. 1.000000e+00 Exp. 3.890000e-01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Contraction has 1 primitives of degeneracy 1
MOLIB: Reading contraction of 1 primitives.
MOLIB: Primitive type "S" for center "Be".
MOLIB: Primitive #0
MOLIB: Gaussian-type [S](x^0 y^0 z^0) Coeff. 1.000000e+00 Exp. 1.502000e-01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Contraction has 1 primitives of degeneracy 1
MOLIB: Reading contraction of 1 primitives.
MOLIB: Primitive type "S" for center "Be".
MOLIB: Primitive #0
MOLIB: Gaussian-type [S](x^0 y^0 z^0) Coeff. 1.000000e+00 Exp. 5.241000e-02, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Contraction has 1 primitives of degeneracy 1
MOLIB: Reading contraction of 3 primitives.
MOLIB: Primitive type "P" for center "Be".
MOLIB: Primitive #0
MOLIB: Gaussian-type [P](x^1 y^0 z^0) Coeff. 5.291197e-02 Exp. 3.202000e+00, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive #1
MOLIB: Gaussian-type [P](x^0 y^1 z^0) Coeff. 5.291197e-02 Exp. 3.202000e+00, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive #2
MOLIB: Gaussian-type [P](x^0 y^0 z^1) Coeff. 5.291197e-02 Exp. 3.202000e+00, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive type "P" for center "Be".
MOLIB: Primitive #3
MOLIB: Gaussian-type [P](x^1 y^0 z^0) Coeff. 2.676588e-01 Exp. 6.923000e-01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive #4
MOLIB: Gaussian-type [P](x^0 y^1 z^0) Coeff. 2.676588e-01 Exp. 6.923000e-01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive #5
MOLIB: Gaussian-type [P](x^0 y^0 z^1) Coeff. 2.676588e-01 Exp. 6.923000e-01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive type "P" for center "Be".
MOLIB: Primitive #6
MOLIB: Gaussian-type [P](x^1 y^0 z^0) Coeff. 7.920845e-01 Exp. 2.016000e-01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive #7
MOLIB: Gaussian-type [P](x^0 y^1 z^0) Coeff. 7.920845e-01 Exp. 2.016000e-01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive #8
MOLIB: Gaussian-type [P](x^0 y^0 z^1) Coeff. 7.920845e-01 Exp. 2.016000e-01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Contraction has 9 primitives of degeneracy 3
MOLIB: Reading contraction of 1 primitives.
MOLIB: Primitive type "P" for center "Be".
MOLIB: Primitive #0
MOLIB: Gaussian-type [P](x^1 y^0 z^0) Coeff. 1.000000e+00 Exp. 1.183000e-01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive #1
MOLIB: Gaussian-type [P](x^0 y^1 z^0) Coeff. 1.000000e+00 Exp. 1.183000e-01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive #2
MOLIB: Gaussian-type [P](x^0 y^0 z^1) Coeff. 1.000000e+00 Exp. 1.183000e-01, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Contraction has 3 primitives of degeneracy 3
MOLIB: Reading contraction of 1 primitives.
MOLIB: Primitive type "P" for center "Be".
MOLIB: Primitive #0
MOLIB: Gaussian-type [P](x^1 y^0 z^0) Coeff. 1.000000e+00 Exp. 6.940000e-02, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive #1
MOLIB: Gaussian-type [P](x^0 y^1 z^0) Coeff. 1.000000e+00 Exp. 6.940000e-02, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Primitive #2
MOLIB: Gaussian-type [P](x^0 y^0 z^1) Coeff. 1.000000e+00 Exp. 6.940000e-02, @(0.000000,0.000000,0.000000)[Be]
MOLIB: Contraction has 3 primitives of degeneracy 3
MOLIB: Reading in vectors
MOLIB: Vector 1 spans 5 contractions. 9 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 2 spans 5 contractions. 9 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 3 spans 9 contractions. 5 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 4 spans 9 contractions. 5 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 5 spans 9 contractions. 5 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 6 spans 5 contractions. 9 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 7 spans 9 contractions. 5 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 8 spans 9 contractions. 5 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 9 spans 9 contractions. 5 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 10 spans 9 contractions. 5 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 11 spans 9 contractions. 5 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 12 spans 9 contractions. 5 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 13 spans 5 contractions. 9 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Vector 14 spans 5 contractions. 9 removed due to |coef| < 1.000000e-16
MOLIB: 0 contractions eliminated due to localization. (distance >= 12.000000).
MOLIB: Splining the Molecular orbitals...
MOLIB: Slaterizing contraction...
MOLIB: Matching the gaussian spline at knot #: 461
MOLIB: Matching radius 0.0095740837 Orbital value 5.5862072116 LogDerivative -4.0037979831
MOLIB: Orbital value at intercept 5.8042876620
MOLIB: Unique contractions radial cutoffs: Check carefully
MOLIB: Contraction ID Radial Cutoff
MOLIB: 1 : 12.000000
MOLIB: 2 : 12.000000
MOLIB: 3 : 12.000000
MOLIB: 4 : 14.992500
MOLIB: 5 : 14.992500
MOLIB: 6 : 14.002500
MOLIB: 7 : 14.002500
MOLIB: 8 : 14.002500
MOLIB: 9 : 14.992500
MOLIB: 10 : 14.992500
MOLIB: 11 : 14.992500
MOLIB: 12 : 14.992500
MOLIB: 13 : 14.992500
MOLIB: 14 : 14.992500
Jastrow correlation function will be used. Reading Jastrow parameters
Atomic Symmetry: Number of groups: 1
Atom # 0 (Be) belongs to symmetry group 1.
I will have electron-electron Jastrow terms!
Different correlation parameters will be used for alpha and/or beta electrons
The correlation function will be zero for electron-electron distances larger than a cutoff of 100.000000 a.u.
Reading walkers from HDF file: [walkerFile.hdf5]
Parsing Random Walk File...
Reading Random walk parameters...
Dimensions 3 Particles 4
Random number generator: mt19937
Taking down your order, sir...
-------------------------------------
Reading parameters for random walk # 1
-------------------------------------
Walk Type: Variational Monte Carlo
Algorithm: Langevin Metropolis
I will walk 50 blocks of 2 steps each,
with a timestep of 0.010000, for 1.000000 imaginary time units
Simulation Population: 100 walkers/processor
I will write the walkers to file every 5 steps.
Each processor will write it's own walker file
Enforcing particular checks on random walkers:
----------------------------------------------
-- Checking distance of walkers to the nearest node -- (0.010000)
-- Checking energy deviations greater than 10.000000 standard deviations.
-- Checking if a random walker gets stuck for 10 steps.
No points will be excluded from the calculation
----------------------------------------------
Adding random walk to the internal run queue...
Born-Oppenheimer potential is: 0.0 [nuclei=1]
----------------------------------------------------
Beginning of RANDOM WALK and/or OPTIMIZATION Stage!
----------------------------------------------------
Random walk # 1
Variational Monte Carlo
-----------------------
VMC will walk for 100 steps divided into blocks of 2 steps
Timestep: 0.010000 Number of walkers 100
Initial population energy:
Setting the 100 initial reference energy log values to -14.667300.
Setting the 100 the initial population log values to 100.
[Local Energy --[ -14.493852139349032 +/- (0.479126787869262) <over 100 points>]--]
[ Std Dev: 0.692189849585547 ]
Wave function check file opened in append mode.
[Block 1] [Step: 2 Average: -14.5935954651722585850848191]
[Block 2] [Step: 4 Average: -14.5317680640609196984769369]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 3] [Step: 6 Average: -14.5764555849926065178578938]
[Block 4] [Step: 8 Average: -14.5176312873028141581244199]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 5] [Step: 10 Average: -14.3276307088241381393345364]
[Block 6] [Step: 12 Average: -14.7582816726365670945142483]
[Block 7] [Step: 14 Average: -14.8319701754682320427036757]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 8] [Step: 16 Average: -14.5720664233212193749977814]
[Block 9] [Step: 18 Average: -14.5431619085270309454926974]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 10] [Step: 20 Average: -14.6199896820426786803182040]
[Block 11] [Step: 22 Average: -14.6077212133834937191068093]
[Block 12] [Step: 24 Average: -14.4998011255558623133765650]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 13] [Step: 26 Average: -14.2281444340615692567553197]
[Block 14] [Step: 28 Average: -14.2527426068021867422430660]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 15] [Step: 30 Average: -14.4498457069018648724068044]
[Block 16] [Step: 32 Average: -14.4759023029183282460508053]
[Block 17] [Step: 34 Average: -14.5855817105317377979645244]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 18] [Step: 36 Average: -14.6325528310080308358465118]
[Block 19] [Step: 38 Average: -14.5840239189919849138732388]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 20] [Step: 40 Average: -14.6710544162895253350598068]
[Block 21] [Step: 42 Average: -14.7142498718621439479647961]
[Block 22] [Step: 44 Average: -14.7255858433666979578902101]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 23] [Step: 46 Average: -14.7667900444289017514165607]
[Block 24] [Step: 48 Average: -14.5930578322158410742304113]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 25] [Step: 50 Average: -14.6198332322343347300375171]
[Block 26] [Step: 52 Average: -14.4999010875649680940568942]
[Block 27] [Step: 54 Average: -14.4811238033906128919170442]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 28] [Step: 56 Average: -14.4763357766866640474745509]
[Block 29] [Step: 58 Average: -14.4906780915511390617211873]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 30] [Step: 60 Average: -14.7131788220677428569160838]
[Block 31] [Step: 62 Average: -14.6934781024872513910395355]
[Block 32] [Step: 64 Average: -14.7097423437885890251664023]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 33] [Step: 66 Average: -14.6130965333385383075892605]
[Block 34] [Step: 68 Average: -14.5239657080497277519270938]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 35] [Step: 70 Average: -14.6928739798948448935789202]
[Block 36] [Step: 72 Average: -14.7504942916064827329591935]
[Block 37] [Step: 74 Average: -14.8476436787017007645772537]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 38] [Step: 76 Average: -14.6169405426845688822368174]
[Block 39] [Step: 78 Average: -14.6524897520873107481520492]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 40] [Step: 80 Average: -14.5044914145730050591964755]
[Block 41] [Step: 82 Average: -14.5433479649375314579629048]
[Block 42] [Step: 84 Average: -14.5631297849094458740637492]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 43] [Step: 86 Average: -14.4637882192400013536826009]
[Block 44] [Step: 88 Average: -14.5044284920531012517130875]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 45] [Step: 90 Average: -14.2436676850150014672635734]
[Block 46] [Step: 92 Average: -14.4875951661742536913379809]
[Block 47] [Step: 94 Average: -14.5918212579046695509532583]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 48] [Step: 96 Average: -14.7030497069538625964923995]
[Block 49] [Step: 98 Average: -14.6688933911495631434718234]
Writing walkers to file [new_walkers.hdf5] using HDF
[Block 50] [Step: 100 Average: -14.5089629840074465505495027]
Acceptance ratio 0.959600 [9596 of 10000 points]
----------------------------------------
Wave function check files closed
----------------------------------------
Exclusion statistics over all procesors:
Deviant walkers (total): 0
Too close to a node: 0
Stuck for 10 steps: 0
With weight larger than 100.000000: 0
With ELocal(Psi_T) outside [132.005702,-161.340302]: 0
-------------------------------------------
Total number of excluded points: 0
------------------------------------------
---------------------------------------------
End of Simulation
---------------------------------------------
CPU time: 0.89 secs. Effective time: 1.59 secs.
CPU time for wave function evaluation: 0.53 secs.
CPU time for filling determinants : 0.27 secs.
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Final Comments
Passing the above tests will not guarantee having a correctly compiled Zori executables. Although it is normal for the there to be slight numerical differences when on run on different machines, vastly different numerical values are an indication of a problem in either compilation or some external library incompatibility. Failing any of the above tests indicates a problematic compilation. A substantial test suite for Zori is a project that is slated for version 2.0 and beyond. Opt++/Zopt compilation is not necessary for the operation of zori, however optimization requires Opt++ since the original GSL optimization routines have been deprecated.
