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Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod

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exapde 2022-12-01 09:18:18 -05:00
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173
doc/src/fitpod_command.rst
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@ -27,54 +27,145 @@ Description
Fit a machine-learning interatomic potential (ML-IAP) based on proper
orthogonal descriptors (POD). Two input files are required for this
command. The first input file describes a POD potential, while the
second input file specifies the DFT data.
command. The first input file describes a POD potential parameter
settings, while the second input file specifies the DFT data used for
the fitting procedure.
Below is a one-line description of all the keywords that can be assigned
in the first input file (``Ta_param.pod``):
The table below has one-line descriptions of all the keywords that can
be used in the first input file (i.e. ``Ta_param.pod`` in the example
above):
* species (STRING): Chemical symbols for all elements in the system and have to match XYZ training files.
* pbc 1 1 1 (INT): three integer constants specify boundary conditions
* rin 1.0 (REAL): a real number specifies the inner cut-off radius
* rcut 5.0 (REAL): a real number specifies the outer cut-off radius
* bessel_polynomial_degree 3 (INT): the maximum degree of Bessel polynomials
* inverse_polynomial_degree 6 (INT): the maximum degree of inverse radial basis functions
* onebody 1 (BOOL): turns on/off one-body potential
* twobody_number_radial_basis_functions 6 (INT): number of radial basis functions for two-body potential
* threebody_number_radial_basis_functions 5 (INT): number of radial basis functions for three-body potential
* threebody_number_angular_basis_functions 5 (INT): number of angular basis functions for three-body potential
* fourbody_snap_twojmax 0 (INT): band limit for SNAP bispectrum components (0,2,4,6,8... allowed)
* fourbody_snap_chemflag 0 (BOOL): turns on/off the explicit multi-element variant of the SNAP bispectrum components
* quadratic_pod_potential 0 (BOOL): turns on/off quadratic POD potential
* basename_for_output_files pod (STRING): a basename string added to the output files
.. list-table::
:header-rows: 1
:widths: auto
All keywords except species have default values. If keywords are not set
in the input file, their defaults are used. Next, we describe all the
keywords that can be assigned in the second input file (``Ta_data.pod``):
* - Keyword
- Default
- Type
- Description
* - species
- (none)
- STRING
- Chemical symbols for all elements in the system and have to match XYZ training files.
* - pbc
- 1 1 1
- INT
- three integer constants specify boundary conditions
* - rin
- 1.0
- REAL
- a real number specifies the inner cut-off radius
* - rcut
- 5.0
- REAL
- a real number specifies the outer cut-off radius
* - bessel_polynomial_degree
- 3
- INT
- the maximum degree of Bessel polynomials
* - inverse_polynomial_degree
- 6
- INT
- the maximum degree of inverse radial basis functions
* - onebody
- 1
- BOOL
- turns on/off one-body potential
* - twobody_number_radial_basis_functions
- 6
- INT
- number of radial basis functions for two-body potential
* - threebody_number_radial_basis_functions
- 5
- INT
- number of radial basis functions for three-body potential
* - threebody_number_angular_basis_functions
- 5
- INT
- number of angular basis functions for three-body potential
* - fourbody_snap_twojmax
- 0
- INT
- band limit for SNAP bispectrum components (0,2,4,6,8... allowed)
* - fourbody_snap_chemflag
- 0
- BOOL
- turns on/off the explicit multi-element variant of the SNAP bispectrum components
* - quadratic_pod_potential
- 0
- BOOL
- turns on/off quadratic POD potential
* - basename_for_output_files
- pod
- STRING
- a basename string added to the output files
* file_format extxyz (STRING): only extended xyz format is currently supported
* file_extension xyz (STRING): extension of the data files
* path_to_training_data_set (STRING): specifies the path to training data files in double quotes
* path_to_test_data_set "" (STRING): specifies the path to test data files in double quotes
* fraction_training_data_set 1.0 (REAL): a real number (<= 1.0) specifies the fraction of the training set used to fit POD
* randomize_training_data_set 0 (BOOL): turns on/off randomization of the training set
* fitting_weight_energy 100.0 (REAL): a real constant specifies the weight for energy in the least-squares fit
* fitting_weight_force 1.0 (REAL): a real constant specifies the weight for force in the least-squares fit
* error_analysis_for_training_data_set 0 (BOOL): turns on/off error analysis for the training data set
* error_analysis_for_test_data_set 0 (BOOL): turns on/off error analysis for the test data set
All keywords except *species* have default values. If a keyword is not
set in the input file, its default value is used. The next table
describes all keywords that can be used in the second input file
(i.e. ``Ta_data.pod`` in the example above):
All keywords except path_to_training_data_set have default values. If
keywords are not set in the input file, their defaults are used. On
successful training, it produces a number of output files:
.. list-table::
:header-rows: 1
:widths: auto
* ``basename_training_errors.pod`` reports the errors in energy and forces for the training data set
* ``basename_training_analysis.pod`` reports detailed errors for all training configurations
* ``basename_test_errors.pod`` reports errors for the test data set
* ``basename_test_analysis.pod`` reports detailed errors for all test configurations
* ``basename_coefficients.pod`` contains the coefficients of the POD potential
* - Keyword
- Default
- Type
- Description
* - file_format
- extxyz
- STRING
- only the extended xyz format (extxyz) is currently supported
* - file_extension
- xyz
- STRING
- extension of the data files
* - path_to_training_data_set
- (none)
- STRING
- specifies the path to training data files in double quotes
* - path_to_test_data_set
- ""
- STRING
- specifies the path to test data files in double quotes
* - fraction_training_data_set
- 1.0
- REAL
- a real number (<= 1.0) specifies the fraction of the training set used to fit POD
* - randomize_training_data_set
- 0
- BOOL
- turns on/off randomization of the training set
* - fitting_weight_energy
- 100.0
- REAL
- a real constant specifies the weight for energy in the least-squares fit
* - fitting_weight_force
- 1.0
- REAL
- a real constant specifies the weight for force in the least-squares fit
* - error_analysis_for_training_data_set
- 0
- BOOL
- turns on/off error analysis for the training data set
* - error_analysis_for_test_data_set
- 0
- BOOL
- turns on/off error analysis for the test data set
After training the POD potential, ``Ta_param.pod`` and ``basename_coefficients.pod``
are two files needed to use the POD potential in LAMMPS. See
All keywords except *path_to_training_data_set* have default values. If
a keyword is not set in the input file, its default value is used. After
successful training, a number of output files are produced, if enabled:
* ``<basename>_training_errors.pod`` reports the errors in energy and forces for the training data set
* ``<basename>_training_analysis.pod`` reports detailed errors for all training configurations
* ``<basename>_test_errors.pod`` reports errors for the test data set
* ``<basename>_test_analysis.pod`` reports detailed errors for all test configurations
* ``<basename>_coefficients.pod`` contains the coefficients of the POD potential
After training the POD potential, ``Ta_param.pod`` and ``<basename>_coefficients.pod``
are the two files needed to use the POD potential in LAMMPS. See
:doc:`pair_style pod <pair_pod>` for using the POD potential. Examples
about training and using POD potentials are found in the directory
lammps/examples/PACKAGES/pod.

724
examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
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@ -1,387 +1,387 @@
# Displaced_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
1 64 -753.4390371883142 -754.220443 0.012209465807591968 7.735924624311095 8.398670476926332 0.11471486425390308
2 64 -752.9893805956235 -753.865255 0.01368553756838331 8.849199813515922 9.134430544814492 0.1287092094838365
3 64 -753.3208522383574 -754.0221 0.010956996275666597 8.322448690052669 9.01726110188127 0.11543646534139868
4 64 -753.5955479873617 -754.279613 0.010688515822474542 7.708631396481507 8.381725091649153 0.10577524248581281
5 64 -753.0525448626341 -753.777209 0.01132287714634117 8.902153447393834 9.478314476700007 0.11903245162926333
6 64 -753.3492631141221 -754.048643 0.01092781071684179 7.810233094328555 8.465317937559755 0.11274191144517283
7 64 -753.6490826341914 -754.317603 0.010445630715759435 7.444807429875485 8.127690490502268 0.10226834483132667
8 64 -753.32753515846 -753.969161 0.010025403774061914 8.52920112993267 9.425464951766411 0.10637303034619959
9 64 -753.3951654908428 -754.141988 0.011669101705580331 8.169917991973906 8.821346913268911 0.1139580361198143
1 64 -753.4390371883142 -754.220443 0.012209465807591968 7.735924624311095 8.398670476926332 0.11471486425390308
2 64 -752.9893805956235 -753.865255 0.01368553756838331 8.849199813515922 9.134430544814492 0.1287092094838365
3 64 -753.3208522383574 -754.0221 0.010956996275666597 8.322448690052669 9.01726110188127 0.11543646534139868
4 64 -753.5955479873617 -754.279613 0.010688515822474542 7.708631396481507 8.381725091649153 0.10577524248581281
5 64 -753.0525448626341 -753.777209 0.01132287714634117 8.902153447393834 9.478314476700007 0.11903245162926333
6 64 -753.3492631141221 -754.048643 0.01092781071684179 7.810233094328555 8.465317937559755 0.11274191144517283
7 64 -753.6490826341914 -754.317603 0.010445630715759435 7.444807429875485 8.127690490502268 0.10226834483132667
8 64 -753.32753515846 -753.969161 0.010025403774061914 8.52920112993267 9.425464951766411 0.10637303034619959
9 64 -753.3951654908428 -754.141988 0.011669101705580331 8.169917991973906 8.821346913268911 0.1139580361198143
# Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
10 54 -631.7256314067248 -631.019667 0.013073414939347676 15.43137976831244 16.625876002911852 0.2644440995180555
11 54 -632.2717820737765 -631.719595 0.010225686551416823 14.520227658943742 15.58666626272206 0.2234292007779398
12 54 -631.9433981955067 -631.386255 0.010317466583457089 15.214742440749932 15.923788831679882 0.22596574544494924
13 54 -633.0715327033122 -632.575826 0.009179753765040375 13.387222633512346 14.55977161807516 0.204686057337303
14 54 -630.8934956969555 -630.450212 0.008208957351028116 16.55208943682467 16.963407263806737 0.23634113203777507
15 54 -632.0720278107077 -631.669379 0.007456459457549264 15.243544753110454 16.057573148572235 0.22775532118460526
16 54 -632.802645523698 -632.431277 0.006877194883294898 14.2114664258239 14.698107183802986 0.20251384204702003
17 54 -631.680208998728 -630.960068 0.013335944420888339 14.712341546525474 15.9907314848333 0.2281495621651289
18 54 -625.0384776587186 -623.378198 0.030745919605900934 23.40214754435865 24.67640432462571 0.3498682765920348
10 54 -631.7256314067248 -631.019667 0.013073414939347676 15.43137976831244 16.625876002911852 0.2644440995180555
11 54 -632.2717820737765 -631.719595 0.010225686551416823 14.520227658943742 15.58666626272206 0.2234292007779398
12 54 -631.9433981955067 -631.386255 0.010317466583457089 15.214742440749932 15.923788831679882 0.22596574544494924
13 54 -633.0715327033122 -632.575826 0.009179753765040375 13.387222633512346 14.55977161807516 0.204686057337303
14 54 -630.8934956969555 -630.450212 0.008208957351028116 16.55208943682467 16.963407263806737 0.23634113203777507
15 54 -632.0720278107077 -631.669379 0.007456459457549264 15.243544753110454 16.057573148572235 0.22775532118460526
16 54 -632.802645523698 -632.431277 0.006877194883294898 14.2114664258239 14.698107183802986 0.20251384204702003
17 54 -631.680208998728 -630.960068 0.013335944420888339 14.712341546525474 15.9907314848333 0.2281495621651289
18 54 -625.0384776587186 -623.378198 0.030745919605900934 23.40214754435865 24.67640432462571 0.3498682765920348
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
19 48 -555.969904815311 -555.899463 0.0014675378189797546 6.076723564568183 6.084617062577644 0.07097225533172778
20 48 -555.9513725474736 -555.922478 0.0006019697390347764 6.276808110532802 6.297071211051453 0.09304007759688171
21 48 -555.8352575479919 -555.800269 0.000728928083165196 6.149373534090429 6.021098635803518 0.08156835087195236
22 48 -556.2646335350813 -556.196151 0.0014267194808610384 5.061971950438771 5.127955094071613 0.08671676174522915
23 48 -555.6280533651646 -555.488929 0.002898424274263789 6.842691153020981 7.050223458554702 0.08140861877545956
24 48 -556.1096232717318 -556.027926 0.0017020264944136443 5.657586162368862 5.611881174158804 0.07972132595721448
25 48 -556.0586145384509 -555.968399 0.0018794903843944628 5.8765172187696 5.9792171885302 0.07481336528039453
26 48 -556.0087786423783 -556.047132 0.0007990282837866403 5.74973736848915 5.544452585448 0.08230729051939972
27 48 -555.8257619324029 -555.747848 0.0016232069250605718 6.360724172500975 6.478925680043952 0.09531889945060759
20 48 -555.9513725474736 -555.922478 0.0006019697390347764 6.276808110532802 6.297071211051453 0.09304007759688171
21 48 -555.8352575479919 -555.800269 0.000728928083165196 6.149373534090429 6.021098635803518 0.08156835087195236
22 48 -556.2646335350813 -556.196151 0.0014267194808610384 5.061971950438771 5.127955094071613 0.08671676174522915
23 48 -555.6280533651646 -555.488929 0.002898424274263789 6.842691153020981 7.050223458554702 0.08140861877545956
24 48 -556.1096232717318 -556.027926 0.0017020264944136443 5.657586162368862 5.611881174158804 0.07972132595721448
25 48 -556.0586145384509 -555.968399 0.0018794903843944628 5.8765172187696 5.9792171885302 0.07481336528039453
26 48 -556.0087786423783 -556.047132 0.0007990282837866403 5.74973736848915 5.544452585448 0.08230729051939972
27 48 -555.8257619324029 -555.747848 0.0016232069250605718 6.360724172500975 6.478925680043952 0.09531889945060759
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
28 2 -23.683550425737614 -23.689367 0.002908287131193177 0.0006476690654891145 0.0006222748588847215 7.473204313680527e-06
29 2 -23.682831250858055 -23.689888 0.003528374570972659 0.000643276149049826 0.0006166052221640683 7.1271217620395385e-06
30 2 -23.68295261398044 -23.689996 0.0035216930097803356 0.0009101925776760112 0.0008810425642385276 1.137157330071999e-05
31 2 -23.68109878546453 -23.690957 0.004929107267734878 1.0425659459469606e-06 0 4.159514932622835e-07
32 2 -23.679217057072705 -23.690521 0.005651971463647598 0.0006251577956327515 0.0005982273815197694 7.343258080746786e-06
33 2 -23.677874583378518 -23.69038 0.006252708310741539 0.0006209549872866152 0.0005925723584508478 7.867521622667099e-06
34 2 -23.684170458769703 -23.689202 0.002515770615149293 0.0006510533206477159 0.000627936302502093 6.902840555390397e-06
35 2 -23.6817142271379 -23.690482 0.0043838864310501435 0.0009007679091664014 0.0008640138887772579 1.2830088200696247e-05
36 2 -23.683028429384336 -23.689902 0.003436785307831869 0.0006422803191510104 0.0006152154094299004 8.366794318520534e-06
37 2 -23.680657088615856 -23.690563 0.004952955692072436 0.0006308861644473481 0.0006038725030997851 7.233701491974039e-06
38 2 -23.683393925876146 -23.690207 0.003406537061927395 0.0011163849318186075 0.001073697350280795 1.742887299793318e-05
39 2 -23.683710082445202 -23.689285 0.0027874587773997206 0.0009201854955894811 0.0008900134830439369 1.0813707654398404e-05
40 2 -23.68346034101502 -23.689768 0.00315382949248999 0.0011184689906517506 0.0010802490453594485 1.5612634593006028e-05
41 2 -23.68226028413025 -23.68968 0.0037098579348739946 0.0009056805415750813 0.0008680034562143172 1.2942261574573714e-05
42 2 -23.68261525325416 -23.690074 0.0037293733729200085 0.0014343132477624152 0.001373818765339883 2.3643108498040922e-05
43 2 -23.68471120323133 -23.688108 0.0016983983843346095 0.0006578004864109103 0.0006336134468270066 7.710526622407554e-06
44 2 -23.684069319352503 -23.689241 0.002585840323748201 0.0009210090641231295 0.0008880101350772974 1.1437396055538247e-05
45 2 -23.683864034166927 -23.68952 0.002827982916537408 0.0009167488520226046 0.0008860011286674525 1.0705800766461788e-05
46 2 -23.68526333130852 -23.686278 0.0005073343457411283 0.0006658873064479383 0.0006406777661195993 8.368568053270062e-06
47 2 -23.676313172280313 -23.690097 0.006891913859844223 0.0008723081634423558 0.0008410160521654744 1.0770086672601711e-05
48 2 -23.67837071762589 -23.690811 0.006220141187055717 0.0008799687221560049 0.0008500070587942196 1.056363950480386e-05
49 2 -23.679834898397225 -23.690266 0.005215550801388247 0.0010902204435188458 0.0010443227470470994 1.8746540560027915e-05
50 2 -23.68211557119403 -23.690597 0.004240714402985901 0.001104089135016636 0.0010508330029076933 2.1742368843564736e-05
51 2 -23.680523087762776 -23.690673 0.005074956118612306 0.0006301839900262931 0.0006038907185907066 7.629836622010858e-06
52 2 -23.681873678397167 -23.690551 0.004338660801415983 0.0009009015657311293 0.0008590064027700842 1.4407741198563606e-05
53 2 -23.68193367037301 -23.690693 0.004379664813495054 0.0008999859846277528 0.00085901105930017 1.4706473059153044e-05
54 2 -23.68099077069971 -23.69021 0.004609614650144422 0.0008986014473961344 0.0008730051546239576 9.195535228627245e-06
55 2 -23.68428236213968 -23.688943 0.0023303189301593363 0.000921865410437537 0.0008800306812833288 1.57508642566642e-05
56 2 -23.67844250054911 -23.690136 0.005846749725444411 0.0006229280953914929 0.0005939966329870902 8.16500915370181e-06
57 2 -23.68495916599319 -23.687444 0.001242417003403773 0.0009334481799494286 0.0009030592450110901 1.2459664528827797e-05
58 2 -23.683650087749008 -23.689801 0.003075456125495535 0.0009146886953764765 0.0008740011441640107 1.3790683045878437e-05
59 2 -23.681502954525868 -23.690408 0.004452522737066644 8.676768102810234e-07 0 3.2406803953440727e-07
60 2 -23.68117698949833 -23.690362 0.0045925052508355435 0.0006335685120913556 0.0006067503605272931 9.151648824880544e-06
61 2 -23.672313219397015 -23.688881 0.008283890301491681 0.0008552029724099724 0.000825005454527423 1.0602961343158056e-05
62 2 -23.679154318241615 -23.690515 0.005680340879193224 0.0015324337032613837 0.0014757797938717012 2.0299668084807734e-05
63 2 -23.677886527469894 -23.690551 0.0063322362650524155 0.0006218059605953968 0.000599659903612039 7.059370924424786e-06
64 2 -23.683181776489537 -23.689487 0.003152611755231405 0.0006460132890233741 0.0006194384553771262 7.306539333529159e-06
65 2 -23.683424324906238 -23.68986 0.003217837546880986 0.0009128387115717364 0.0008860124152629014 1.0063323375621365e-05
66 2 -23.683795899093106 -23.689288 0.002746050453447779 0.00145014156774456 0.0013964791441335596 1.6345806026174736e-05
67 2 -23.6770267928892 -23.690457 0.006715103555398727 0.0006177094734008777 0.000593983164744591 6.846259256229774e-06
68 2 -23.67554712060304 -23.689792 0.007122439698481031 0.0008684321434770007 0.0008340587509282545 1.3708591708335402e-05
69 2 -23.67585869408918 -23.690006 0.007073652955410736 0.0006135944989233835 0.0005897694464788762 7.837788495662471e-06
70 2 -23.67775880833069 -23.690571 0.006406095834654124 0.0006197498869370832 0.0005939781140749213 7.168263879519516e-06
71 2 -23.682719000540963 -23.690213 0.0037469997295183077 0.0011105542834847434 0.0010843154522554772 1.0715211756842628e-05
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112 2 -23.684417341218182 -23.689025 0.002303829390909229 6.714174642834999e-07 0 2.644761360261147e-07
113 2 -23.682105456148122 -23.689952 0.003923271925939886 7.375812228558676e-07 0 2.8771010794466947e-07
114 2 -23.679373421116374 -23.69061 0.005618289441812863 0.0008858347754998393 0.0008580011655003739 9.722685841474736e-06
115 2 -23.681010184420767 -23.690595 0.004792407789615538 0.0008941992502100197 0.0008680069124148724 9.370874929330747e-06
116 2 -23.677454858818017 -23.690231 0.006388070590992001 0.0006184384288041975 0.0005925892337867774 8.312418522987062e-06
117 2 -23.67811452104852 -23.690469 0.006177239475739782 0.000878804675154713 0.0008500294112558695 1.13528958456822e-05
118 2 -23.682809722862693 -23.690482 0.003836138568653169 0.0009064559093756469 0.0008740102974221756 1.1795191952936422e-05
119 2 -23.674450464381312 -23.689613 0.0075812678093445385 0.000863581686691322 0.0008320192305469868 1.187361441984934e-05
120 2 -23.685032339816647 -23.687426 0.0011968300916755936 0.001144005891266595 0.0010957773496472721 1.9704970222616315e-05
121 2 -23.683041229738805 -23.689562 0.003260385130596788 0.0006464166332418354 0.0006265237425668717 6.30172695771782e-06
122 2 -23.68136426073709 -23.6904 0.0045178696314547295 4.267895573120151e-07 0 1.7302665924448686e-07
123 2 -23.678449205362515 -23.690561 0.0060558973187418985 0.0006225018068446398 0.0005982273815197696 6.582397274853637e-06
124 2 -23.672940099773847 -23.689107 0.008083450113076651 0.0008575379754726363 0.0008180073349304395 1.3916029515729628e-05
125 2 -23.681254362797414 -23.690145 0.00444531860129338 0.0008995456518287714 0.0008740766556772925 1.0851093177502857e-05
126 2 -23.677795566866553 -23.690482 0.006343216566722987 0.000620580041250827 0.0005939983164959308 8.129412152651886e-06
127 2 -23.6832002256557 -23.689864 0.003331887172150161 0.0009128887552979458 0.0008860124152629013 9.977737117455237e-06
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
128 4 -46.44941937904353 -46.437936 0.0028708447608831733 0.0007059505299200225 0.0012659494460680492 0.0001575351200221744
129 4 -46.45314527753711 -46.438504 0.003660319384277244 0.0007168985926036316 0.0014925494966666934 0.00020422648427970223
130 4 -46.44682076277891 -46.436378 0.0026106906947287456 0.0004860981400588664 0.0008105923759819111 0.00011091932847465852
131 4 -46.45355378664215 -46.441551 0.0030006966605391483 0.0008594099685271391 0.0012836751925623551 0.00012412472107291165
132 4 -46.42401968318758 -46.416957 0.0017656707968960461 0.0007451662367336895 0.0011861458594962088 0.0001212780517156198
133 4 -46.45075505340543 -46.440495 0.0025650133513579476 0.0007246800672110189 0.001212440514004708 0.00011294087631396178
134 4 -46.450102231448604 -46.437972 0.003032557862150398 0.0011124126469454292 0.0023582264522305743 0.0003178539098633442
135 4 -46.46241820900328 -46.44586 0.004139552250819634 0.0010738118526530391 0.0020339498518891753 0.0002714150854717153
136 4 -46.447395590547885 -46.435744 0.0029128976369712234 0.0008366669359900093 0.0016908494906407252 0.00027142702157106614
137 4 -46.45234519539371 -46.438209 0.0035340488484276733 0.0007011638301516591 0.0011600499989224602 0.00011030103973232565
138 4 -46.436395199392706 -46.42629 0.0025262998481760945 0.00048298896293570866 0.0005297018029042378 1.4969275050395478e-05
139 4 -46.45463652250931 -46.443301 0.0028338806273282557 0.0008550496853943414 0.0018184215682838787 0.00024050388062443032
140 4 -46.451323857768365 -46.439002 0.003080464442090758 0.000977643786100676 0.00141697353539154 0.00011509877210291574
141 4 -46.44219404590703 -46.432438 0.0024390114767580684 0.0008916562501219379 0.0010104691979471716 5.904351585775213e-05
142 4 -46.41838031994765 -46.412654 0.0014315799869120127 0.001099386300017782 0.0018019597664764885 0.00019133117952415462
143 4 -46.45592339945101 -46.443231 0.0031730998627530482 0.0006931717640447753 0.0016915909671075926 0.00021075721083440254
144 4 -46.441359970239205 -46.431513 0.0024617425598005838 0.001144597175609199 0.001680544852123858 0.00013452705604545295
145 4 -46.444537306348 -46.435608 0.002232326587000344 0.000708147202956745 0.0009593039143045338 5.897537819267413e-05
146 4 -46.45126272043169 -46.437689 0.0033934301079234785 0.0007229338868454353 0.00121770850370686 0.0001424744454499439
147 4 -46.43749637384574 -46.428447 0.002262343461435279 0.0008678647779743664 0.002060081551783812 0.0003087196311473098
148 4 -46.442902439035215 -46.432255 0.002661859758804397 0.0005285309654797317 0.0006274201144368897 5.6467892541718126e-05
149 4 -46.454799082012904 -46.442315 0.0031210205032259353 0.0008613398466256387 0.002424436841825334 0.00041188526384381774
150 4 -46.44914733857914 -46.436613 0.003133584644784193 0.00048299356447948846 0.0005321240456885968 3.9069041050304e-05
151 4 -46.44089705019455 -46.430825 0.002518012548637927 0.0007516390171577128 0.0013999871427981042 0.00016799848516163942
152 4 -46.44330901259839 -46.43312 0.0025472531495971396 0.00048497406047736443 0.0007272771136231361 6.331929133055025e-05
153 4 -46.445140506677355 -46.434347 0.0026983766693380318 0.0007119851359032501 0.0012844516339668068 0.00015873055316442845
154 4 -46.43963781227718 -46.430573 0.002266203069293482 0.000725789925228075 0.0013157461761297276 0.0001430589000755162
155 4 -46.46201463810831 -46.445665 0.0040874095270773125 0.0008319923512976502 0.0018078915896701322 0.00027299947650128185
156 4 -46.447343663250564 -46.435898 0.0028614158126405442 0.0007089367453842143 0.0018693009388538807 0.00026559356527516473
157 4 -46.452762489958886 -46.442107 0.0026638724897214416 0.0005069910970953525 0.0006020930160697763 3.20520354978264e-05
158 4 -46.44683257365365 -46.434432 0.0031001434134125816 0.0008347024895102799 0.001092982159049268 9.517247601230057e-05
159 4 -46.45030335045286 -46.436308 0.0034988376132165655 0.0009913871576500445 0.0018391508910364043 0.0002491232930723817
160 4 -46.432417044317816 -46.423938 0.0021197610794541077 0.0007728068248846493 0.001463463016273387 0.0001991772421065329
161 4 -46.43696424727376 -46.428115 0.0022123118184396162 0.0005387066499551365 0.0008584497655658133 9.335923007964251e-05
162 4 -46.43547575001984 -46.4269 0.0021439375049592257 0.0010053604712403367 0.001845719913746395 0.00024523738906201035
163 4 -46.43185011847932 -46.421142 0.0026770296198286303 0.0009126886904838523 0.0013091501059847952 9.422144330293614e-05
164 4 -46.441027931331824 -46.432233 0.0021987328329569067 0.0006930676639204452 0.0007253109677924358 2.4465462739719715e-05
165 4 -46.440926698390236 -46.429408 0.002879674597558335 0.000716045403068562 0.0010683276650915673 9.398920173129466e-05
166 4 -46.45969531393667 -46.445145 0.0036375784841684577 0.0008295265542739736 0.0017760382878755743 0.00024241816951542502
167 4 -46.44578831220611 -46.435868 0.0024800780515281673 0.0010031419115417277 0.0023760747042128115 0.00039032324686725075
168 4 -46.45154490040526 -46.439663 0.0029704751013142072 0.00047549472432517815 0.0011194034125372317 0.00011583612169739438
169 4 -46.43606532741358 -46.428287 0.0019445818533956327 0.001032677571900568 0.001277000391542618 7.062828820314203e-05
170 4 -46.432331958018665 -46.424584 0.0019369895046654761 0.0005466185850890416 0.0008032957114288611 5.9045559429204324e-05
171 4 -46.41876087545758 -46.413045 0.0014289688643955856 0.0008981113609054953 0.001248322073825501 7.402047368660682e-05
172 4 -46.44592630352463 -46.436994 0.002233075881157731 0.0008463264525644514 0.0013319391878010044 0.0001692945037369755
173 4 -46.45734620677585 -46.443604 0.003435551693963035 0.0007005851740978494 0.0011770463032523403 0.00012299373975853533
174 4 -46.45312682758468 -46.439718 0.003352206896170884 6.681200932927918e-07 0 1.7738214739511254e-07
175 4 -46.4491847963128 -46.435527 0.003414449078199766 0.0008657925683569613 0.0009338393866184911 5.636202202887259e-05
176 4 -46.44514187618083 -46.434787 0.0025887190452067443 0.0008849577595176232 0.0011732919500277842 7.007851431707712e-05
177 4 -46.44785120156676 -46.434929 0.0032305503916916223 0.0010024999815467493 0.0013494917561808224 8.897715846255213e-05
178 4 -46.43668063383901 -46.426499 0.002545408459752707 0.0009092113930191362 0.0012489379488189155 9.236934533149059e-05
179 4 -46.449289744389596 -46.437025 0.0030661860973992816 0.0006791254433305924 0.0009384188830154686 7.462555910946876e-05
180 4 -46.43879791486635 -46.428937 0.0024652287165878306 0.0008989419378628218 0.0012863529842154521 0.00010919794512419241
181 4 -46.454107459855415 -46.442516 0.0028978649638542464 0.0005036271468176218 0.0009485546900416443 0.00014198169178313076
182 4 -46.44055000006578 -46.428736 0.0029535000164440106 0.0007535697283912238 0.001424321592899581 0.0001692032774522746
183 4 -46.44425960607377 -46.433359 0.002725151518442104 0.0008908886598623044 0.001276381604380132 0.00010374431392255284
184 4 -46.45257081535167 -46.438799 0.003442953837916818 0.0006854672722016123 0.0008186940820599596 3.693276521810672e-05
185 4 -46.45476656631936 -46.441993 0.0031933915798401102 0.0007001709018439764 0.001887735150914979 0.00026731835516551213
186 4 -46.449455447262004 -46.439033 0.0026056118155004526 0.0006781466232070649 0.0008215680130092699 5.231575671121803e-05
187 4 -46.4485315376677 -46.436967 0.0028911344169237907 0.0008575233166035329 0.0014823235139469384 0.00018091399059811002
188 4 -46.437543251158566 -46.427245 0.0025745627896416323 0.0008765266521917274 0.0012938856209109056 0.00010153952816647256
189 4 -46.45130192937128 -46.438046 0.003313982342820765 0.0009900587004446119 0.0016272885423304622 0.0001753079777377702
190 4 -46.4280656684408 -46.420083 0.001995667110200827 0.0011576950891529457 0.002395244872659161 0.00036599064040945963
191 4 -46.460594987051245 -46.445247 0.003836996762810685 0.0006869039429586103 0.0012193309640946546 0.0001280837508870992
192 4 -46.45902578515837 -46.446044 0.003245446289591669 0.0006819062404145483 0.0013053290772828128 0.00014055076903143342
193 4 -46.44720762675773 -46.434472 0.0031839066894328028 0.0007033250476670577 0.0008323340675474 6.714689460874625e-05
194 4 -46.45647747572574 -46.44458 0.0029743689314347677 0.000496972918521653 0.0009744208536356352 8.595926856490509e-05
195 4 -46.454012915955985 -46.441776 0.0030592289889970203 0.0008612512307560621 0.0013392318693937952 0.0001399814314873968
196 4 -46.449301852975154 -46.436389 0.0032282132437888578 0.0010034770879714602 0.0017867411676009484 0.00020411914922333673
197 4 -46.45986189575203 -46.446416 0.003361473938007009 0.0004885941795467883 0.0006588778338963909 6.598253469909992e-05
198 4 -46.46570340082061 -46.449806 0.003974350205151467 0.0009395124360874261 0.002135055034419488 0.0003147147440193451
199 4 -46.43461846556931 -46.427189 0.0018573663923273642 0.0007681988806437286 0.0010507882755341346 7.240029091256706e-05
200 4 -46.43616012488141 -46.427857 0.002075781220352013 0.0007642483908809628 0.001487666629322578 0.00018340350669515519
201 4 -46.455742605295285 -46.44004 0.003925651323820389 0.0005000785634295468 0.0007572027469575109 5.818589897233987e-05
202 4 -46.44835282581222 -46.437214 0.002784706453056174 0.0007072954332108486 0.001505586264549461 0.0001800441741438832
203 4 -46.4316155214815 -46.422628 0.0022468803703734608 0.0007344706182925914 0.0016017134575197897 0.0002616141458238123
204 4 -46.45731094750146 -46.443535 0.0034439868753661784 0.0009771773679253925 0.0015903043733826552 0.00017020457885851592
205 4 -46.45140865827867 -46.439922 0.002871664569667587 0.0008658042113522153 0.0015304933845005665 0.00015364489571427544
206 4 -46.449569628001115 -46.437675 0.002973657000278962 0.0011194423354932749 0.002440246094147064 0.00040760050119616453
207 4 -46.45838297675936 -46.445558 0.0032062441898403904 0.0006753640565537015 0.0011339241597214515 0.00012024340688163308
208 4 -46.45126804240695 -46.439106 0.0030405106017372674 0.0009894136078762402 0.0018307310015400948 0.00024633503252283927
209 4 -46.458247108109255 -46.443073 0.0037935270273141697 0.0004749402982918714 0.0005766870901971016 2.8811396007498487e-05
210 4 -46.45358101701733 -46.4397 0.0034702542543314507 0.0006954516383494275 0.0012041744059728225 0.00011613050529579902
211 4 -46.44815606096142 -46.436374 0.0029455152403556895 0.000732136034487687 0.0014616565944160756 0.00022875618038577117
212 4 -46.43662351979184 -46.426557 0.0025166299479586485 0.0007296580067631255 0.0013596242127882248 0.00012567024299803606
213 4 -46.444812341467355 -46.434009 0.0027008353668378504 0.0008676631097037251 0.0013911311943882213 0.0001548295668262646
214 4 -46.44728684808626 -46.436262 0.002756212021564508 0.0011124532262352753 0.002503347159304918 0.00032180780612375224
215 4 -46.444096072748025 -46.434505 0.0023977681870057665 0.0008656177171044148 0.0010416371729157902 5.0256224413566785e-05
216 4 -46.45092745550298 -46.438768 0.0030398638757436203 0.0008453593917524719 0.0010982850267576263 8.722900382444442e-05
217 4 -46.451079935222474 -46.440254 0.0027064838056176654 0.00048824859708318546 0.000606989291503565 5.8412977464484735e-05
218 4 -46.434572476067515 -46.42286 0.0029281190168788385 0.0004966701747803917 0.0007365242697969973 7.580604626021767e-05
219 4 -46.42603852445733 -46.418078 0.0019901311143328826 0.0010489725029140364 0.002028412186908765 0.00024818606981195294
220 4 -46.45342317163229 -46.440513 0.003227542908071257 0.000699582774028304 0.0011581899671470135 0.00013785245574136795
221 4 -46.415754937931794 -46.409824 0.0014827344829484446 0.0007527978177416698 0.0017595738120351758 0.00023929189931542994
222 4 -46.45492583807566 -46.440329 0.0036492095189153417 0.0005005573599330082 0.0009534044262536227 0.00010692990993333168
223 4 -46.44997363431843 -46.43773 0.003060908579607613 0.0006817503273584909 0.0009261803280139349 7.406594151603701e-05
224 4 -46.4253139863831 -46.416525 0.0021972465957755816 0.0005574124182504876 0.0007573664898845208 5.999083861873666e-05
225 4 -46.45383418843945 -46.440293 0.003385297109863572 0.0006952778751381578 0.0007725386721711737 1.8967909999488117e-05
226 4 -46.452767753034315 -46.43839 0.003594438258579302 0.0005074067464233224 0.0005612022808221648 1.704849812569185e-05
227 4 -46.45371472617557 -46.438916 0.0036996815438925523 0.000692790688854515 0.0016508785539826967 0.00021608411997793903
128 4 -46.44941937904353 -46.437936 0.0028708447608831733 0.0007059505299200225 0.0012659494460680492 0.0001575351200221744
129 4 -46.45314527753711 -46.438504 0.003660319384277244 0.0007168985926036316 0.0014925494966666934 0.00020422648427970223
130 4 -46.44682076277891 -46.436378 0.0026106906947287456 0.0004860981400588664 0.0008105923759819111 0.00011091932847465852
131 4 -46.45355378664215 -46.441551 0.0030006966605391483 0.0008594099685271391 0.0012836751925623551 0.00012412472107291165
132 4 -46.42401968318758 -46.416957 0.0017656707968960461 0.0007451662367336895 0.0011861458594962088 0.0001212780517156198
133 4 -46.45075505340543 -46.440495 0.0025650133513579476 0.0007246800672110189 0.001212440514004708 0.00011294087631396178
134 4 -46.450102231448604 -46.437972 0.003032557862150398 0.0011124126469454292 0.0023582264522305743 0.0003178539098633442
135 4 -46.46241820900328 -46.44586 0.004139552250819634 0.0010738118526530391 0.0020339498518891753 0.0002714150854717153
136 4 -46.447395590547885 -46.435744 0.0029128976369712234 0.0008366669359900093 0.0016908494906407252 0.00027142702157106614
137 4 -46.45234519539371 -46.438209 0.0035340488484276733 0.0007011638301516591 0.0011600499989224602 0.00011030103973232565
138 4 -46.436395199392706 -46.42629 0.0025262998481760945 0.00048298896293570866 0.0005297018029042378 1.4969275050395478e-05
139 4 -46.45463652250931 -46.443301 0.0028338806273282557 0.0008550496853943414 0.0018184215682838787 0.00024050388062443032
140 4 -46.451323857768365 -46.439002 0.003080464442090758 0.000977643786100676 0.00141697353539154 0.00011509877210291574
141 4 -46.44219404590703 -46.432438 0.0024390114767580684 0.0008916562501219379 0.0010104691979471716 5.904351585775213e-05
142 4 -46.41838031994765 -46.412654 0.0014315799869120127 0.001099386300017782 0.0018019597664764885 0.00019133117952415462
143 4 -46.45592339945101 -46.443231 0.0031730998627530482 0.0006931717640447753 0.0016915909671075926 0.00021075721083440254
144 4 -46.441359970239205 -46.431513 0.0024617425598005838 0.001144597175609199 0.001680544852123858 0.00013452705604545295
145 4 -46.444537306348 -46.435608 0.002232326587000344 0.000708147202956745 0.0009593039143045338 5.897537819267413e-05
146 4 -46.45126272043169 -46.437689 0.0033934301079234785 0.0007229338868454353 0.00121770850370686 0.0001424744454499439
147 4 -46.43749637384574 -46.428447 0.002262343461435279 0.0008678647779743664 0.002060081551783812 0.0003087196311473098
148 4 -46.442902439035215 -46.432255 0.002661859758804397 0.0005285309654797317 0.0006274201144368897 5.6467892541718126e-05
149 4 -46.454799082012904 -46.442315 0.0031210205032259353 0.0008613398466256387 0.002424436841825334 0.00041188526384381774
150 4 -46.44914733857914 -46.436613 0.003133584644784193 0.00048299356447948846 0.0005321240456885968 3.9069041050304e-05
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154 4 -46.43963781227718 -46.430573 0.002266203069293482 0.000725789925228075 0.0013157461761297276 0.0001430589000755162
155 4 -46.46201463810831 -46.445665 0.0040874095270773125 0.0008319923512976502 0.0018078915896701322 0.00027299947650128185
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158 4 -46.44683257365365 -46.434432 0.0031001434134125816 0.0008347024895102799 0.001092982159049268 9.517247601230057e-05
159 4 -46.45030335045286 -46.436308 0.0034988376132165655 0.0009913871576500445 0.0018391508910364043 0.0002491232930723817
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165 4 -46.440926698390236 -46.429408 0.002879674597558335 0.000716045403068562 0.0010683276650915673 9.398920173129466e-05
166 4 -46.45969531393667 -46.445145 0.0036375784841684577 0.0008295265542739736 0.0017760382878755743 0.00024241816951542502
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168 4 -46.45154490040526 -46.439663 0.0029704751013142072 0.00047549472432517815 0.0011194034125372317 0.00011583612169739438
169 4 -46.43606532741358 -46.428287 0.0019445818533956327 0.001032677571900568 0.001277000391542618 7.062828820314203e-05
170 4 -46.432331958018665 -46.424584 0.0019369895046654761 0.0005466185850890416 0.0008032957114288611 5.9045559429204324e-05
171 4 -46.41876087545758 -46.413045 0.0014289688643955856 0.0008981113609054953 0.001248322073825501 7.402047368660682e-05
172 4 -46.44592630352463 -46.436994 0.002233075881157731 0.0008463264525644514 0.0013319391878010044 0.0001692945037369755
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174 4 -46.45312682758468 -46.439718 0.003352206896170884 6.681200932927918e-07 0 1.7738214739511254e-07
175 4 -46.4491847963128 -46.435527 0.003414449078199766 0.0008657925683569613 0.0009338393866184911 5.636202202887259e-05
176 4 -46.44514187618083 -46.434787 0.0025887190452067443 0.0008849577595176232 0.0011732919500277842 7.007851431707712e-05
177 4 -46.44785120156676 -46.434929 0.0032305503916916223 0.0010024999815467493 0.0013494917561808224 8.897715846255213e-05
178 4 -46.43668063383901 -46.426499 0.002545408459752707 0.0009092113930191362 0.0012489379488189155 9.236934533149059e-05
179 4 -46.449289744389596 -46.437025 0.0030661860973992816 0.0006791254433305924 0.0009384188830154686 7.462555910946876e-05
180 4 -46.43879791486635 -46.428937 0.0024652287165878306 0.0008989419378628218 0.0012863529842154521 0.00010919794512419241
181 4 -46.454107459855415 -46.442516 0.0028978649638542464 0.0005036271468176218 0.0009485546900416443 0.00014198169178313076
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183 4 -46.44425960607377 -46.433359 0.002725151518442104 0.0008908886598623044 0.001276381604380132 0.00010374431392255284
184 4 -46.45257081535167 -46.438799 0.003442953837916818 0.0006854672722016123 0.0008186940820599596 3.693276521810672e-05
185 4 -46.45476656631936 -46.441993 0.0031933915798401102 0.0007001709018439764 0.001887735150914979 0.00026731835516551213
186 4 -46.449455447262004 -46.439033 0.0026056118155004526 0.0006781466232070649 0.0008215680130092699 5.231575671121803e-05
187 4 -46.4485315376677 -46.436967 0.0028911344169237907 0.0008575233166035329 0.0014823235139469384 0.00018091399059811002
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193 4 -46.44720762675773 -46.434472 0.0031839066894328028 0.0007033250476670577 0.0008323340675474 6.714689460874625e-05
194 4 -46.45647747572574 -46.44458 0.0029743689314347677 0.000496972918521653 0.0009744208536356352 8.595926856490509e-05
195 4 -46.454012915955985 -46.441776 0.0030592289889970203 0.0008612512307560621 0.0013392318693937952 0.0001399814314873968
196 4 -46.449301852975154 -46.436389 0.0032282132437888578 0.0010034770879714602 0.0017867411676009484 0.00020411914922333673
197 4 -46.45986189575203 -46.446416 0.003361473938007009 0.0004885941795467883 0.0006588778338963909 6.598253469909992e-05
198 4 -46.46570340082061 -46.449806 0.003974350205151467 0.0009395124360874261 0.002135055034419488 0.0003147147440193451
199 4 -46.43461846556931 -46.427189 0.0018573663923273642 0.0007681988806437286 0.0010507882755341346 7.240029091256706e-05
200 4 -46.43616012488141 -46.427857 0.002075781220352013 0.0007642483908809628 0.001487666629322578 0.00018340350669515519
201 4 -46.455742605295285 -46.44004 0.003925651323820389 0.0005000785634295468 0.0007572027469575109 5.818589897233987e-05
202 4 -46.44835282581222 -46.437214 0.002784706453056174 0.0007072954332108486 0.001505586264549461 0.0001800441741438832
203 4 -46.4316155214815 -46.422628 0.0022468803703734608 0.0007344706182925914 0.0016017134575197897 0.0002616141458238123
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205 4 -46.45140865827867 -46.439922 0.002871664569667587 0.0008658042113522153 0.0015304933845005665 0.00015364489571427544
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208 4 -46.45126804240695 -46.439106 0.0030405106017372674 0.0009894136078762402 0.0018307310015400948 0.00024633503252283927
209 4 -46.458247108109255 -46.443073 0.0037935270273141697 0.0004749402982918714 0.0005766870901971016 2.8811396007498487e-05
210 4 -46.45358101701733 -46.4397 0.0034702542543314507 0.0006954516383494275 0.0012041744059728225 0.00011613050529579902
211 4 -46.44815606096142 -46.436374 0.0029455152403556895 0.000732136034487687 0.0014616565944160756 0.00022875618038577117
212 4 -46.43662351979184 -46.426557 0.0025166299479586485 0.0007296580067631255 0.0013596242127882248 0.00012567024299803606
213 4 -46.444812341467355 -46.434009 0.0027008353668378504 0.0008676631097037251 0.0013911311943882213 0.0001548295668262646
214 4 -46.44728684808626 -46.436262 0.002756212021564508 0.0011124532262352753 0.002503347159304918 0.00032180780612375224
215 4 -46.444096072748025 -46.434505 0.0023977681870057665 0.0008656177171044148 0.0010416371729157902 5.0256224413566785e-05
216 4 -46.45092745550298 -46.438768 0.0030398638757436203 0.0008453593917524719 0.0010982850267576263 8.722900382444442e-05
217 4 -46.451079935222474 -46.440254 0.0027064838056176654 0.00048824859708318546 0.000606989291503565 5.8412977464484735e-05
218 4 -46.434572476067515 -46.42286 0.0029281190168788385 0.0004966701747803917 0.0007365242697969973 7.580604626021767e-05
219 4 -46.42603852445733 -46.418078 0.0019901311143328826 0.0010489725029140364 0.002028412186908765 0.00024818606981195294
220 4 -46.45342317163229 -46.440513 0.003227542908071257 0.000699582774028304 0.0011581899671470135 0.00013785245574136795
221 4 -46.415754937931794 -46.409824 0.0014827344829484446 0.0007527978177416698 0.0017595738120351758 0.00023929189931542994
222 4 -46.45492583807566 -46.440329 0.0036492095189153417 0.0005005573599330082 0.0009534044262536227 0.00010692990993333168
223 4 -46.44997363431843 -46.43773 0.003060908579607613 0.0006817503273584909 0.0009261803280139349 7.406594151603701e-05
224 4 -46.4253139863831 -46.416525 0.0021972465957755816 0.0005574124182504876 0.0007573664898845208 5.999083861873666e-05
225 4 -46.45383418843945 -46.440293 0.003385297109863572 0.0006952778751381578 0.0007725386721711737 1.8967909999488117e-05
226 4 -46.452767753034315 -46.43839 0.003594438258579302 0.0005074067464233224 0.0005612022808221648 1.704849812569185e-05
227 4 -46.45371472617557 -46.438916 0.0036996815438925523 0.000692790688854515 0.0016508785539826967 0.00021608411997793903
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
228 24 -278.73944827182044 -279.068761 0.013721363674148298 2.2846096911570597 1.7563531607236627 0.047510251776355254
229 24 -279.90147922322734 -279.784296 0.004882634301139888 0.9481136392930263 0.9057668890923312 0.024091448973877924
230 24 -279.9930345912758 -279.901657 0.0038073996364905347 0.27939758200367026 0.0015659463592345684 0.011278221466361756
231 24 -279.6325452311573 -279.584238 0.0020128012982188657 1.5733816363458615 1.0355722476061242 0.05514579536015577
232 24 -279.9014816701533 -279.784283 0.0048832779230541705 0.9481032695688142 0.905639618850677 0.024120424889619088
233 24 -279.18080125631803 -279.302158 0.005056530986749408 2.3891188193288575 1.77196513720784 0.06278114714261203
234 24 -279.5890685984147 -279.55564 0.0013928582672804168 1.9510647738232192 1.4056265063522388 0.05372915479948966
235 24 -279.01008912733016 -279.246939 0.009868744694576511 1.5761033544943104 0.48139641510505654 0.08186316519233622
236 24 -279.18080522959644 -279.302157 0.005056323766815751 2.3891166465548808 1.7719533466996242 0.06278160885068647
237 24 -279.01023755603654 -279.246935 0.009862393498477692 1.5752856709650185 0.4809484797522494 0.08192552357942388
238 24 -279.99300017317995 -279.896025 0.004040632215830915 0.28072677210496966 0.010605498385271668 0.011260869378791255
239 24 -279.63280515501236 -279.584237 0.002023673125516249 1.5722786766185741 1.035836120943849 0.05511223623089907
240 24 -278.8607500863531 -279.124427 0.010986538068621599 2.3852747091997477 1.8095458871694858 0.06238817030829455
241 24 -279.2919059229884 -279.379366 0.0036441698754832905 1.7789672422507643 0.898269270570913 0.07654340631587231
242 24 -279.2918490705539 -279.37937 0.003646705393587505 1.7789303191191013 0.8980813549985325 0.07655044254164445
243 24 -278.8607478367063 -279.124427 0.010986631803904837 2.3852742600329093 1.8095233743624317 0.06238403374931721
244 24 -279.9930345913129 -279.901657 0.003807399638037149 0.27939758015658067 0.001570374477632644 0.011277602714059773
245 24 -279.90611393836326 -279.79264 0.004728080765135682 0.836354712900708 0.8392614851641887 0.024245211678251458
246 24 -279.9930001731427 -279.896025 0.004040632214279564 0.2807267739641402 0.010602432928342438 0.011261322988840713
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248 24 -279.5890730357339 -279.55564 0.0013930431555806422 1.9510568877400711 1.4056318995939159 0.05372827821187584
249 24 -279.9061247429432 -279.79264 0.004728530955965482 0.8363685572769975 0.8392625707893806 0.024247523317632077
228 24 -278.73944827182044 -279.068761 0.013721363674148298 2.2846096911570597 1.7563531607236627 0.047510251776355254
229 24 -279.90147922322734 -279.784296 0.004882634301139888 0.9481136392930263 0.9057668890923312 0.024091448973877924
230 24 -279.9930345912758 -279.901657 0.0038073996364905347 0.27939758200367026 0.0015659463592345684 0.011278221466361756
231 24 -279.6325452311573 -279.584238 0.0020128012982188657 1.5733816363458615 1.0355722476061242 0.05514579536015577
232 24 -279.9014816701533 -279.784283 0.0048832779230541705 0.9481032695688142 0.905639618850677 0.024120424889619088
233 24 -279.18080125631803 -279.302158 0.005056530986749408 2.3891188193288575 1.77196513720784 0.06278114714261203
234 24 -279.5890685984147 -279.55564 0.0013928582672804168 1.9510647738232192 1.4056265063522388 0.05372915479948966
235 24 -279.01008912733016 -279.246939 0.009868744694576511 1.5761033544943104 0.48139641510505654 0.08186316519233622
236 24 -279.18080522959644 -279.302157 0.005056323766815751 2.3891166465548808 1.7719533466996242 0.06278160885068647
237 24 -279.01023755603654 -279.246935 0.009862393498477692 1.5752856709650185 0.4809484797522494 0.08192552357942388
238 24 -279.99300017317995 -279.896025 0.004040632215830915 0.28072677210496966 0.010605498385271668 0.011260869378791255
239 24 -279.63280515501236 -279.584237 0.002023673125516249 1.5722786766185741 1.035836120943849 0.05511223623089907
240 24 -278.8607500863531 -279.124427 0.010986538068621599 2.3852747091997477 1.8095458871694858 0.06238817030829455
241 24 -279.2919059229884 -279.379366 0.0036441698754832905 1.7789672422507643 0.898269270570913 0.07654340631587231
242 24 -279.2918490705539 -279.37937 0.003646705393587505 1.7789303191191013 0.8980813549985325 0.07655044254164445
243 24 -278.8607478367063 -279.124427 0.010986631803904837 2.3852742600329093 1.8095233743624317 0.06238403374931721
244 24 -279.9930345913129 -279.901657 0.003807399638037149 0.27939758015658067 0.001570374477632644 0.011277602714059773
245 24 -279.90611393836326 -279.79264 0.004728080765135682 0.836354712900708 0.8392614851641887 0.024245211678251458
246 24 -279.9930001731427 -279.896025 0.004040632214279564 0.2807267739641402 0.010602432928342438 0.011261322988840713
247 24 -278.8969699407075 -279.206496 0.012896919137188453 1.3891331834738885 0.005326518562813801 0.06646589315246748
248 24 -279.5890730357339 -279.55564 0.0013930431555806422 1.9510568877400711 1.4056318995939159 0.05372827821187584
249 24 -279.9061247429432 -279.79264 0.004728530955965482 0.8363685572769975 0.8392625707893806 0.024247523317632077
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
250 30 -345.1450219396953 -345.175835 0.0010271020101564924 2.7173195074780327 1.0573953217004513 0.13920386041467495
251 30 -346.82221854132086 -346.361714 0.015350151377361954 1.6322373503770184 1.2202849393785045 0.10106308021677496
252 30 -346.3071027400959 -345.795524 0.01705262466986331 2.436246618202913 2.112860875265572 0.11715934076856284
253 30 -344.88601371122866 -345.164602 0.009286276292378185 3.3147787724293583 1.765832198707454 0.15759677540367284
254 30 -346.96761300231185 -346.593523 0.012469666743728187 1.3282251233983224 0.011488671289579136 0.08673365020316644
255 30 -346.7947214870761 -346.396186 0.01328451623587057 1.7437079294093 0.9954683928312341 0.09785709742482186
256 30 -345.0963508966114 -345.319406 0.007435170112953907 3.755126519990866 1.7720408520962492 0.1804899161302362
257 30 -345.64880336582445 -345.594794 0.0018003121941490008 3.42996018385971 1.516014156909493 0.16692725214664084
258 30 -346.2857188805582 -345.98566 0.010001962685273232 2.7076655953473225 1.4062522652198646 0.1355673483841415
259 30 -345.7073698241329 -345.383994 0.01077919413776461 2.4642377772598603 0.9635743079908264 0.1337791267641083
260 30 -346.9672413338778 -346.582564 0.012822577795926311 1.3289966117336707 0.012674058702720292 0.0867365474845806
261 30 -345.3320821499836 -345.452139 0.0040018950005465586 4.5160383518298755 2.7877194059915715 0.1519621200977504
262 30 -346.96761982857083 -346.593523 0.012469894285694257 1.3282094350501483 0.011488340001932391 0.08673288205968384
263 30 -345.59470131234593 -345.281949 0.010425077078197849 2.924115015541178 1.8731426858085318 0.1300207771880375
264 30 -346.15834588329494 -345.928661 0.007656162776498832 3.4276959770982756 2.1008744724980595 0.13299941709979857
265 30 -344.685246768044 -345.111657 0.014213674398532324 4.88043658721099 3.3580683192526024 0.15177997055779333
266 30 -346.8149415997987 -346.367123 0.014927286659957417 1.7009938758695795 1.3357971308825305 0.10138601918568967
267 30 -346.96719129594294 -346.582565 0.012820876531431697 1.3289846847582696 0.012547437347920888 0.08673752915220448
268 30 -344.5298815827533 -344.91356 0.012789280574889973 4.31011066323244 3.4418344030629946 0.12938520101271506
269 30 -346.34821931566773 -345.836703 0.017050543855591134 2.1780960159077907 1.6087691475914125 0.11778998161949639
270 30 -344.9148119223592 -344.984307 0.0023165025880264997 3.519866142246885 2.542628781803588 0.1220549419973706
271 30 -346.7854625214081 -346.393931 0.013051050713602307 1.941977326961302 1.211680725041048 0.09899560111463401
250 30 -345.1450219396953 -345.175835 0.0010271020101564924 2.7173195074780327 1.0573953217004513 0.13920386041467495
251 30 -346.82221854132086 -346.361714 0.015350151377361954 1.6322373503770184 1.2202849393785045 0.10106308021677496
252 30 -346.3071027400959 -345.795524 0.01705262466986331 2.436246618202913 2.112860875265572 0.11715934076856284
253 30 -344.88601371122866 -345.164602 0.009286276292378185 3.3147787724293583 1.765832198707454 0.15759677540367284
254 30 -346.96761300231185 -346.593523 0.012469666743728187 1.3282251233983224 0.011488671289579136 0.08673365020316644
255 30 -346.7947214870761 -346.396186 0.01328451623587057 1.7437079294093 0.9954683928312341 0.09785709742482186
256 30 -345.0963508966114 -345.319406 0.007435170112953907 3.755126519990866 1.7720408520962492 0.1804899161302362
257 30 -345.64880336582445 -345.594794 0.0018003121941490008 3.42996018385971 1.516014156909493 0.16692725214664084
258 30 -346.2857188805582 -345.98566 0.010001962685273232 2.7076655953473225 1.4062522652198646 0.1355673483841415
259 30 -345.7073698241329 -345.383994 0.01077919413776461 2.4642377772598603 0.9635743079908264 0.1337791267641083
260 30 -346.9672413338778 -346.582564 0.012822577795926311 1.3289966117336707 0.012674058702720292 0.0867365474845806
261 30 -345.3320821499836 -345.452139 0.0040018950005465586 4.5160383518298755 2.7877194059915715 0.1519621200977504
262 30 -346.96761982857083 -346.593523 0.012469894285694257 1.3282094350501483 0.011488340001932391 0.08673288205968384
263 30 -345.59470131234593 -345.281949 0.010425077078197849 2.924115015541178 1.8731426858085318 0.1300207771880375
264 30 -346.15834588329494 -345.928661 0.007656162776498832 3.4276959770982756 2.1008744724980595 0.13299941709979857
265 30 -344.685246768044 -345.111657 0.014213674398532324 4.88043658721099 3.3580683192526024 0.15177997055779333
266 30 -346.8149415997987 -346.367123 0.014927286659957417 1.7009938758695795 1.3357971308825305 0.10138601918568967
267 30 -346.96719129594294 -346.582565 0.012820876531431697 1.3289846847582696 0.012547437347920888 0.08673752915220448
268 30 -344.5298815827533 -344.91356 0.012789280574889973 4.31011066323244 3.4418344030629946 0.12938520101271506
269 30 -346.34821931566773 -345.836703 0.017050543855591134 2.1780960159077907 1.6087691475914125 0.11778998161949639
270 30 -344.9148119223592 -344.984307 0.0023165025880264997 3.519866142246885 2.542628781803588 0.1220549419973706
271 30 -346.7854625214081 -346.393931 0.013051050713602307 1.941977326961302 1.211680725041048 0.09899560111463401
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
272 100 -1104.7443800795224 -1105.601723 0.008573429204775494 31.159376947569868 31.398538862958276 0.5823254413511029
273 100 -1098.9963439731737 -1099.673012 0.006766680268262917 34.32632724332885 32.03167217885341 0.6352150938568727
274 100 -1123.7499008422426 -1121.31506 0.02434840842242693 23.69893263009542 20.81076453205443 0.4839981406399411
272 100 -1104.7443800795224 -1105.601723 0.008573429204775494 31.159376947569868 31.398538862958276 0.5823254413511029
273 100 -1098.9963439731737 -1099.673012 0.006766680268262917 34.32632724332885 32.03167217885341 0.6352150938568727
274 100 -1123.7499008422426 -1121.31506 0.02434840842242693 23.69893263009542 20.81076453205443 0.4839981406399411
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
275 24 -279.9930004571069 -279.911828 0.0033821857127875887 0.28072704266720405 0.00275309353273731 0.011629152390357713
276 48 -551.094451666753 -555.359452 0.08885417360931314 6.531048692965548 0.003020630397781231 0.19462148194034798
277 40 -458.20934175157083 -459.216162 0.025170506210729117 5.604002002531927 5.046136400330455 0.10969248717759596
278 40 -459.8569274411883 -461.144076 0.032178713970292 2.6878486122325453 0.005582740008275506 0.08164260537779199
279 24 -279.89627101617936 -279.635146 0.010880209007472294 1.2363350587229696 1.2887998367287297 0.008642248364245689
280 30 -346.9676134039052 -346.592525 0.012502946796839371 1.328224335489514 0.008446203407448815 0.08667751970868803
281 30 -345.88769684670996 -345.744506 0.004773028223665202 3.99162821319171 3.1249613669778387 0.08608541837647739
275 24 -279.9930004571069 -279.911828 0.0033821857127875887 0.28072704266720405 0.00275309353273731 0.011629152390357713
276 48 -551.094451666753 -555.359452 0.08885417360931314 6.531048692965548 0.003020630397781231 0.19462148194034798
277 40 -458.20934175157083 -459.216162 0.025170506210729117 5.604002002531927 5.046136400330455 0.10969248717759596
278 40 -459.8569274411883 -461.144076 0.032178713970292 2.6878486122325453 0.005582740008275506 0.08164260537779199
279 24 -279.89627101617936 -279.635146 0.010880209007472294 1.2363350587229696 1.2887998367287297 0.008642248364245689
280 30 -346.9676134039052 -346.592525 0.012502946796839371 1.328224335489514 0.008446203407448815 0.08667751970868803
281 30 -345.88769684670996 -345.744506 0.004773028223665202 3.99162821319171 3.1249613669778387 0.08608541837647739
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
282 8 -66.46730818338463 -66.990732 0.06542797707692039 4.99503466174385e-15 0 8.273908178961046e-16
283 8 -72.67688677666449 -72.957807 0.03511502791693921 1.5952859743994366e-14 0 2.8685821079621476e-15
284 8 -94.20689134855107 -94.145745 0.007643293568882825 1.3699545624194125e-14 0 2.0715140448388314e-15
285 8 -94.4395993083997 -94.554682 0.01438533645003659 4.783609281725174e-15 0 7.331864199064891e-16
286 8 -79.39843480965341 -79.438363 0.004991023793323279 1.1517372764031744e-14 0 1.9371078815074347e-15
287 8 -69.38881648994025 -69.627817 0.0298750637574674 4.228527515166007e-15 0 7.199825226752073e-16
288 8 -83.05446756254884 -82.604907 0.056195070318604934 5.411276290935111e-15 0 8.13874430812452e-16
289 8 14.369139622412748 14.89048 0.06516754719840656 5.1574669193095587e-14 0 7.706671672352838e-15
290 8 -94.13370639184647 -94.367599 0.029236576019190608 1.683119833106461e-14 0 2.567167354946541e-15
291 8 -89.38604870597554 -89.248227 0.0172277132469425 4.977199781020389e-15 0 7.390644809109522e-16
292 8 -87.49613315273847 -87.211997 0.035517019092308644 9.952338837325736e-15 0 1.3165105579767318e-15
293 8 -93.42132542875626 -93.66897 0.030955571405467452 2.856251799759416e-15 0 4.64225666650563e-16
294 8 -8.052202006140242 -7.989166 0.00787950076753019 8.174634396251603e-14 0 1.24047342674125e-14
295 8 -85.37693467463156 -84.982834 0.049262584328944925 2.8313110534957646e-15 0 5.157911135237706e-16
296 8 -92.3731660069405 -92.536373 0.020400874132437963 2.10000290511939e-14 0 3.3685438697676298e-15
297 8 -26.57148800903564 -26.77612 0.025578998870544822 4.634989536512459e-14 0 7.019268379542389e-15
298 8 -77.90862143822166 -77.544107 0.045564304777707676 8.230827327469146e-15 0 1.11719805860148e-15
299 8 -80.55559421523256 -80.114217 0.05517215190407043 8.779457448722367e-15 0 1.1159331560669135e-15
300 8 -41.834807369433626 -42.143041 0.038529203820796276 2.922898525526559e-14 0 4.818527239180944e-15
301 8 -91.02064653125733 -91.040671 0.002503058592834506 4.6028526522736476e-15 0 7.778789186859333e-16
302 8 -84.76860696166544 -84.499231 0.03367199520818076 3.49763114084807e-14 0 6.588805022411659e-15
303 8 -60.71230661032912 -61.825173 0.13910829870885966 1.530720137730772e-14 0 2.761896614189574e-15
304 8 -91.58119532861612 -91.156873 0.053040291077014246 3.2622415413251937e-15 0 5.122674564631927e-16
305 8 -54.28632783805454 -54.658744 0.04655202024318239 9.354138791509743e-14 0 1.6318068863355815e-14
306 8 -72.29250987603558 -72.277255 0.0019068595044480219 2.2054578681329044e-15 0 3.9045734238444635e-16
307 8 -75.14362522461471 -74.923334 0.027536403076839022 3.701535352368937e-15 0 6.225037123506564e-16
308 8 -64.41770166542021 -64.798066 0.04754554182247439 1.1277642648437778e-14 0 1.8028113724088968e-15
309 8 -93.30049446378375 -93.048342 0.031519057972968056 7.681702714531972e-15 0 1.3818667731539263e-15
310 8 -63.56337379391148 -64.38702 0.10295577576106574 4.650514188810416e-15 0 7.119955666712308e-16
311 8 -88.81213088911828 -88.352871 0.057407486139785746 1.0602241395926366e-14 0 1.834397795700641e-15
282 8 -66.46730818338463 -66.990732 0.06542797707692039 4.99503466174385e-15 0 8.273908178961046e-16
283 8 -72.67688677666449 -72.957807 0.03511502791693921 1.5952859743994366e-14 0 2.8685821079621476e-15
284 8 -94.20689134855107 -94.145745 0.007643293568882825 1.3699545624194125e-14 0 2.0715140448388314e-15
285 8 -94.4395993083997 -94.554682 0.01438533645003659 4.783609281725174e-15 0 7.331864199064891e-16
286 8 -79.39843480965341 -79.438363 0.004991023793323279 1.1517372764031744e-14 0 1.9371078815074347e-15
287 8 -69.38881648994025 -69.627817 0.0298750637574674 4.228527515166007e-15 0 7.199825226752073e-16
288 8 -83.05446756254884 -82.604907 0.056195070318604934 5.411276290935111e-15 0 8.13874430812452e-16
289 8 14.369139622412748 14.89048 0.06516754719840656 5.1574669193095587e-14 0 7.706671672352838e-15
290 8 -94.13370639184647 -94.367599 0.029236576019190608 1.683119833106461e-14 0 2.567167354946541e-15
291 8 -89.38604870597554 -89.248227 0.0172277132469425 4.977199781020389e-15 0 7.390644809109522e-16
292 8 -87.49613315273847 -87.211997 0.035517019092308644 9.952338837325736e-15 0 1.3165105579767318e-15
293 8 -93.42132542875626 -93.66897 0.030955571405467452 2.856251799759416e-15 0 4.64225666650563e-16
294 8 -8.052202006140242 -7.989166 0.00787950076753019 8.174634396251603e-14 0 1.24047342674125e-14
295 8 -85.37693467463156 -84.982834 0.049262584328944925 2.8313110534957646e-15 0 5.157911135237706e-16
296 8 -92.3731660069405 -92.536373 0.020400874132437963 2.10000290511939e-14 0 3.3685438697676298e-15
297 8 -26.57148800903564 -26.77612 0.025578998870544822 4.634989536512459e-14 0 7.019268379542389e-15
298 8 -77.90862143822166 -77.544107 0.045564304777707676 8.230827327469146e-15 0 1.11719805860148e-15
299 8 -80.55559421523256 -80.114217 0.05517215190407043 8.779457448722367e-15 0 1.1159331560669135e-15
300 8 -41.834807369433626 -42.143041 0.038529203820796276 2.922898525526559e-14 0 4.818527239180944e-15
301 8 -91.02064653125733 -91.040671 0.002503058592834506 4.6028526522736476e-15 0 7.778789186859333e-16
302 8 -84.76860696166544 -84.499231 0.03367199520818076 3.49763114084807e-14 0 6.588805022411659e-15
303 8 -60.71230661032912 -61.825173 0.13910829870885966 1.530720137730772e-14 0 2.761896614189574e-15
304 8 -91.58119532861612 -91.156873 0.053040291077014246 3.2622415413251937e-15 0 5.122674564631927e-16
305 8 -54.28632783805454 -54.658744 0.04655202024318239 9.354138791509743e-14 0 1.6318068863355815e-14
306 8 -72.29250987603558 -72.277255 0.0019068595044480219 2.2054578681329044e-15 0 3.9045734238444635e-16
307 8 -75.14362522461471 -74.923334 0.027536403076839022 3.701535352368937e-15 0 6.225037123506564e-16
308 8 -64.41770166542021 -64.798066 0.04754554182247439 1.1277642648437778e-14 0 1.8028113724088968e-15
309 8 -93.30049446378375 -93.048342 0.031519057972968056 7.681702714531972e-15 0 1.3818667731539263e-15
310 8 -63.56337379391148 -64.38702 0.10295577576106574 4.650514188810416e-15 0 7.119955666712308e-16
311 8 -88.81213088911828 -88.352871 0.057407486139785746 1.0602241395926366e-14 0 1.834397795700641e-15
# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
312 2 -16.3892152416096 -16.763625 0.18720487919519968 1.0914154436343227e-15 0 3.5388358909926865e-16
313 2 16.19624648530409 16.314145 0.05894925734795464 1.173445821789704e-13 0 4.6233271840575206e-14
314 2 -21.242304450409645 -21.209071 0.016616725204821492 3.585227660155614e-15 0 1.3207030506352358e-15
315 2 -15.805603050124574 -15.780524 0.012539525062287282 2.124997331316811e-14 0 8.053381457077494e-15
316 2 -19.055415660702145 -19.002205 0.02660533035107271 6.0759336543043874e-15 0 2.014708381453664e-15
317 2 -22.674158244740266 -22.620568 0.026795122370133484 1.1014496902801007e-15 0 3.642919299551295e-16
318 2 4.042473604766646 4.096885 0.027205697616677238 1.9902433980058767e-14 0 6.92732908073405e-15
319 2 56.21038668042891 56.26276 0.026186659785544464 2.330055887092146e-13 0 7.460626360632925e-14
320 2 -22.55810416908498 -22.585113 0.013504415457509467 3.0904185144113253e-15 0 1.1287267417022424e-15
321 2 -21.7599764107913 -21.795501 0.01776229460435097 1.2337969962857226e-15 0 3.885780586188048e-16
322 2 33.30762744801588 33.110078 0.09877472400793863 3.266445464915648e-14 0 1.196323133149472e-14
323 2 -20.821568981956375 -20.885998 0.03221450902181289 1.5242840565028428e-15 0 5.181040781584064e-16
324 2 -23.552386060429054 -23.601336 0.024474969785472922 1.3371099358483885e-15 0 4.861878767058644e-16
325 2 -23.171474216335454 -23.207313 0.017919391832272424 1.137777477464038e-15 0 3.4230199656986815e-16
326 2 -19.781756814356513 -19.898089 0.05816609282174312 4.6546920595778824e-15 0 1.886222659545448e-15
327 2 -23.450283635840197 -23.405474 0.02240481792009774 9.704285623149953e-16 0 2.4864369822334237e-16
328 2 -4.653024677012454 -4.781324 0.06414966149377266 5.862363434730624e-15 0 2.0874505827587577e-15
329 2 -18.675358792981537 -18.864936 0.09478860350923135 8.772694031921661e-16 0 3.191891195797325e-16
330 2 -17.534418109269176 -17.813086 0.13933394536541144 9.231597913640693e-16 0 3.307539427529112e-16
331 2 -11.04838015128553 -11.197201 0.074410424357235 7.148644112374603e-15 0 2.1024848528838902e-15
332 2 -23.684909655784992 -23.696705 0.005897672107504803 1.1541863724315294e-15 0 3.7007434154171886e-16
312 2 -16.3892152416096 -16.763625 0.18720487919519968 1.0914154436343227e-15 0 3.5388358909926865e-16
313 2 16.19624648530409 16.314145 0.05894925734795464 1.173445821789704e-13 0 4.6233271840575206e-14
314 2 -21.242304450409645 -21.209071 0.016616725204821492 3.585227660155614e-15 0 1.3207030506352358e-15
315 2 -15.805603050124574 -15.780524 0.012539525062287282 2.124997331316811e-14 0 8.053381457077494e-15
316 2 -19.055415660702145 -19.002205 0.02660533035107271 6.0759336543043874e-15 0 2.014708381453664e-15
317 2 -22.674158244740266 -22.620568 0.026795122370133484 1.1014496902801007e-15 0 3.642919299551295e-16
318 2 4.042473604766646 4.096885 0.027205697616677238 1.9902433980058767e-14 0 6.92732908073405e-15
319 2 56.21038668042891 56.26276 0.026186659785544464 2.330055887092146e-13 0 7.460626360632925e-14
320 2 -22.55810416908498 -22.585113 0.013504415457509467 3.0904185144113253e-15 0 1.1287267417022424e-15
321 2 -21.7599764107913 -21.795501 0.01776229460435097 1.2337969962857226e-15 0 3.885780586188048e-16
322 2 33.30762744801588 33.110078 0.09877472400793863 3.266445464915648e-14 0 1.196323133149472e-14
323 2 -20.821568981956375 -20.885998 0.03221450902181289 1.5242840565028428e-15 0 5.181040781584064e-16
324 2 -23.552386060429054 -23.601336 0.024474969785472922 1.3371099358483885e-15 0 4.861878767058644e-16
325 2 -23.171474216335454 -23.207313 0.017919391832272424 1.137777477464038e-15 0 3.4230199656986815e-16
326 2 -19.781756814356513 -19.898089 0.05816609282174312 4.6546920595778824e-15 0 1.886222659545448e-15
327 2 -23.450283635840197 -23.405474 0.02240481792009774 9.704285623149953e-16 0 2.4864369822334237e-16
328 2 -4.653024677012454 -4.781324 0.06414966149377266 5.862363434730624e-15 0 2.0874505827587577e-15
329 2 -18.675358792981537 -18.864936 0.09478860350923135 8.772694031921661e-16 0 3.191891195797325e-16
330 2 -17.534418109269176 -17.813086 0.13933394536541144 9.231597913640693e-16 0 3.307539427529112e-16
331 2 -11.04838015128553 -11.197201 0.074410424357235 7.148644112374603e-15 0 2.1024848528838902e-15
332 2 -23.684909655784992 -23.696705 0.005897672107504803 1.1541863724315294e-15 0 3.7007434154171886e-16
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
333 4 -19.133479224563946 -19.075994 0.014371306140986029 6.826739107542361e-15 0 1.496343558319661e-15
334 4 -35.26070620882045 -34.873619 0.09677180220511339 1.160828264504475e-15 0 2.6311779722602385e-16
335 4 -43.93366452519817 -43.950003 0.00408461870045862 1.4096280136020593e-15 0 3.30320261883917e-16
336 4 -41.036904813057575 -40.991909 0.01124895326439379 4.635916537527408e-15 0 1.16208402854238e-15
337 4 -43.42242783004628 -43.453929 0.007875292488430219 2.3180935053065633e-14 0 6.67345043655236e-15
338 4 -42.6738078081144 -42.686077 0.0030672979714001514 1.3611779986936563e-15 0 2.9569807250921326e-16
339 4 -33.588538118360724 -33.224653 0.09097127959018003 5.518847641566371e-16 0 1.082756569588857e-16
340 4 -27.011636581354555 -26.862709 0.03723189533863902 4.70436898786898e-15 0 9.857137632111491e-16
341 4 -25.590091470966968 -25.519883 0.017552117741741924 1.130986492708506e-15 0 2.856511323775142e-16
342 4 3.4418818005448313 3.463071 0.0052972998637921265 1.9899840382671654e-14 0 4.603297678298114e-15
343 4 -31.907218212756142 -31.59595 0.07781705318903587 1.3234700975501595e-15 0 3.293083398562639e-16
344 4 -45.06026255265113 -45.100466 0.010050861837216374 2.919646616711383e-15 0 6.914582488239601e-16
345 4 -46.03951745154122 -46.052258 0.0031851371146949248 1.1193147801545848e-15 0 2.6309972718981573e-16
346 4 -30.24296845260136 -30.001189 0.060444863150340034 7.064926245034658e-16 0 1.5944999950020153e-16
347 4 -22.95808404422531 -22.8504 0.02692101105632716 5.437085264345896e-16 0 1.2598429244281562e-16
348 4 -9.12980646179386 -9.164691 0.008721134551534782 1.523379765970025e-14 0 3.5449074231586053e-15
349 4 -24.21762173701387 -24.150343 0.016819684253468026 4.2549906208422197e-16 0 7.777343583962686e-17
350 4 -46.447572433321874 -46.426795 0.0051943583304687735 1.723920676012659e-15 0 4.706883031483736e-16
351 4 -28.620710205803768 -28.451145 0.04239130145094183 5.5425292592552055e-15 0 1.5819955299460158e-15
352 4 40.31514224418573 40.341566 0.006605938953567758 4.8281769263871373e-14 0 9.961761651490169e-15
353 4 19.5120051209587 19.617912 0.02647671976032484 4.841735199518895e-14 0 1.1033397101170717e-14
354 4 -27.063172316161314 -26.954384 0.027197079040328198 1.2255793734759726e-15 0 2.795796002115954e-16
355 4 -46.36817163420157 -46.323696 0.011118908550393769 3.349394815419411e-15 0 8.662052556710856e-16
356 4 -45.87280132105037 -45.828947 0.010963580262592032 1.3893911369761706e-15 0 2.723515857283587e-16
357 4 -38.47137850859525 -38.16029 0.07777212714881188 3.373832020143023e-15 0 7.929131888110655e-16
358 4 -33.067647343769835 -32.919741 0.03697658594245823 1.702490142868649e-14 0 4.757190012287064e-15
359 4 -41.345129542746605 -41.272675 0.018113635686651364 7.698716676911266e-15 0 2.185584431895852e-15
360 4 -39.95828655599284 -39.753322 0.051241138998211255 7.845705937569456e-16 0 2.0193623907474627e-16
361 4 -37.661968987638765 -37.547435 0.028633496909691303 3.873442428527344e-15 0 9.32630708772031e-16
362 4 -36.89708070433085 -36.52595 0.09278267608271129 1.5087220775411117e-15 0 3.701466216865512e-16
363 4 -45.03333641831445 -45.016087 0.004312354578612343 1.937613905884688e-15 0 4.039014493232666e-16
333 4 -19.133479224563946 -19.075994 0.014371306140986029 6.826739107542361e-15 0 1.496343558319661e-15
334 4 -35.26070620882045 -34.873619 0.09677180220511339 1.160828264504475e-15 0 2.6311779722602385e-16
335 4 -43.93366452519817 -43.950003 0.00408461870045862 1.4096280136020593e-15 0 3.30320261883917e-16
336 4 -41.036904813057575 -40.991909 0.01124895326439379 4.635916537527408e-15 0 1.16208402854238e-15
337 4 -43.42242783004628 -43.453929 0.007875292488430219 2.3180935053065633e-14 0 6.67345043655236e-15
338 4 -42.6738078081144 -42.686077 0.0030672979714001514 1.3611779986936563e-15 0 2.9569807250921326e-16
339 4 -33.588538118360724 -33.224653 0.09097127959018003 5.518847641566371e-16 0 1.082756569588857e-16
340 4 -27.011636581354555 -26.862709 0.03723189533863902 4.70436898786898e-15 0 9.857137632111491e-16
341 4 -25.590091470966968 -25.519883 0.017552117741741924 1.130986492708506e-15 0 2.856511323775142e-16
342 4 3.4418818005448313 3.463071 0.0052972998637921265 1.9899840382671654e-14 0 4.603297678298114e-15
343 4 -31.907218212756142 -31.59595 0.07781705318903587 1.3234700975501595e-15 0 3.293083398562639e-16
344 4 -45.06026255265113 -45.100466 0.010050861837216374 2.919646616711383e-15 0 6.914582488239601e-16
345 4 -46.03951745154122 -46.052258 0.0031851371146949248 1.1193147801545848e-15 0 2.6309972718981573e-16
346 4 -30.24296845260136 -30.001189 0.060444863150340034 7.064926245034658e-16 0 1.5944999950020153e-16
347 4 -22.95808404422531 -22.8504 0.02692101105632716 5.437085264345896e-16 0 1.2598429244281562e-16
348 4 -9.12980646179386 -9.164691 0.008721134551534782 1.523379765970025e-14 0 3.5449074231586053e-15
349 4 -24.21762173701387 -24.150343 0.016819684253468026 4.2549906208422197e-16 0 7.777343583962686e-17
350 4 -46.447572433321874 -46.426795 0.0051943583304687735 1.723920676012659e-15 0 4.706883031483736e-16
351 4 -28.620710205803768 -28.451145 0.04239130145094183 5.5425292592552055e-15 0 1.5819955299460158e-15
352 4 40.31514224418573 40.341566 0.006605938953567758 4.8281769263871373e-14 0 9.961761651490169e-15
353 4 19.5120051209587 19.617912 0.02647671976032484 4.841735199518895e-14 0 1.1033397101170717e-14
354 4 -27.063172316161314 -26.954384 0.027197079040328198 1.2255793734759726e-15 0 2.795796002115954e-16
355 4 -46.36817163420157 -46.323696 0.011118908550393769 3.349394815419411e-15 0 8.662052556710856e-16
356 4 -45.87280132105037 -45.828947 0.010963580262592032 1.3893911369761706e-15 0 2.723515857283587e-16
357 4 -38.47137850859525 -38.16029 0.07777212714881188 3.373832020143023e-15 0 7.929131888110655e-16
358 4 -33.067647343769835 -32.919741 0.03697658594245823 1.702490142868649e-14 0 4.757190012287064e-15
359 4 -41.345129542746605 -41.272675 0.018113635686651364 7.698716676911266e-15 0 2.185584431895852e-15
360 4 -39.95828655599284 -39.753322 0.051241138998211255 7.845705937569456e-16 0 2.0193623907474627e-16
361 4 -37.661968987638765 -37.547435 0.028633496909691303 3.873442428527344e-15 0 9.32630708772031e-16
362 4 -36.89708070433085 -36.52595 0.09278267608271129 1.5087220775411117e-15 0 3.701466216865512e-16
363 4 -45.03333641831445 -45.016087 0.004312354578612343 1.937613905884688e-15 0 4.039014493232666e-16

36
examples/PACKAGES/pod/Ta/Ta_training_errors.pod
View File

@ -1,20 +1,20 @@
**************** Begin of Error Analysis for the Training Data Set ****************
----------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
----------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
----------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
----------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************

38
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1
View File

@ -50,7 +50,7 @@ fitting weight for stress: 0
**************** Begin of Training Data Set ****************
---------------------------------------------------------------
data file | number of configurations | number of atoms
===============================================================
---------------------------------------------------------------
Displaced_A15.xyz | 9 | 576
Displaced_BCC.xyz | 9 | 486
Displaced_FCC.xyz | 9 | 432
@ -91,24 +91,24 @@ Configuration: # 201
Configuration: # 301
**************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set ****************
----------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
----------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
----------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
----------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:01

38
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4
View File

@ -50,7 +50,7 @@ fitting weight for stress: 0
**************** Begin of Training Data Set ****************
---------------------------------------------------------------
data file | number of configurations | number of atoms
===============================================================
---------------------------------------------------------------
Displaced_A15.xyz | 9 | 576
Displaced_BCC.xyz | 9 | 486
Displaced_FCC.xyz | 9 | 432
@ -91,24 +91,24 @@ Configuration: # 201
Configuration: # 301
**************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set ****************
----------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
----------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
----------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
----------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:00

38
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1
View File

@ -99,31 +99,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841653 0 -11.803178 -15932.81
10 296.91627 -11.841257 0 -11.803178 -15691.292
20 287.83193 -11.840092 0 -11.803178 -14982.943
30 273.2481 -11.838222 0 -11.803177 -13854.289
40 253.97579 -11.83575 0 -11.803177 -12377.385
50 231.08941 -11.832815 0 -11.803177 -10642.841
60 205.86307 -11.829579 0 -11.803177 -8751.3479
70 179.69197 -11.826223 0 -11.803177 -6804.808
80 154.00241 -11.822928 0 -11.803177 -4898.2688
90 130.15527 -11.819869 0 -11.803177 -3113.7145
100 109.34992 -11.817201 0 -11.803177 -1516.1852
Loop time of 2.33037 on 1 procs for 100 steps with 128 atoms
0 300 -11.841652 0 -11.803177 -15932.736
10 296.91627 -11.841257 0 -11.803177 -15691.219
20 287.83193 -11.840092 0 -11.803177 -14982.869
30 273.2481 -11.838221 0 -11.803177 -13854.215
40 253.97579 -11.835749 0 -11.803177 -12377.312
50 231.08941 -11.832814 0 -11.803177 -10642.767
60 205.86306 -11.829579 0 -11.803177 -8751.2744
70 179.69196 -11.826222 0 -11.803177 -6804.7346
80 154.0024 -11.822927 0 -11.803177 -4898.1954
90 130.15526 -11.819869 0 -11.803176 -3113.6412
100 109.34991 -11.8172 0 -11.803176 -1516.1119
Loop time of 2.21891 on 1 procs for 100 steps with 128 atoms
Performance: 1.854 ns/day, 12.947 hours/ns, 42.912 timesteps/s, 5.493 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 1.947 ns/day, 12.327 hours/ns, 45.067 timesteps/s, 5.769 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.3293 | 2.3293 | 2.3293 | 0.0 | 99.95
Pair | 2.2179 | 2.2179 | 2.2179 | 0.0 | 99.95
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00039757 | 0.00039757 | 0.00039757 | 0.0 | 0.02
Output | 0.00023376 | 0.00023376 | 0.00023376 | 0.0 | 0.01
Modify | 0.00017018 | 0.00017018 | 0.00017018 | 0.0 | 0.01
Other | | 0.0003112 | | | 0.01
Comm | 0.00038894 | 0.00038894 | 0.00038894 | 0.0 | 0.02
Output | 0.00020551 | 0.00020551 | 0.00020551 | 0.0 | 0.01
Modify | 0.00016188 | 0.00016188 | 0.00016188 | 0.0 | 0.01
Other | | 0.0002651 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

36
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4
View File

@ -99,31 +99,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841653 0 -11.803178 -15932.81
10 296.91627 -11.841257 0 -11.803178 -15691.292
20 287.83193 -11.840092 0 -11.803178 -14982.943
30 273.2481 -11.838222 0 -11.803177 -13854.289
40 253.97579 -11.83575 0 -11.803177 -12377.385
50 231.08941 -11.832815 0 -11.803177 -10642.841
60 205.86307 -11.829579 0 -11.803177 -8751.3479
70 179.69197 -11.826223 0 -11.803177 -6804.808
80 154.00241 -11.822928 0 -11.803177 -4898.2688
90 130.15527 -11.819869 0 -11.803177 -3113.7145
100 109.34992 -11.817201 0 -11.803177 -1516.1852
Loop time of 0.615992 on 4 procs for 100 steps with 128 atoms
0 300 -11.841652 0 -11.803177 -15932.736
10 296.91627 -11.841257 0 -11.803177 -15691.219
20 287.83193 -11.840092 0 -11.803177 -14982.869
30 273.2481 -11.838221 0 -11.803177 -13854.215
40 253.97579 -11.835749 0 -11.803177 -12377.312
50 231.08941 -11.832814 0 -11.803177 -10642.767
60 205.86306 -11.829579 0 -11.803177 -8751.2744
70 179.69196 -11.826222 0 -11.803177 -6804.7346
80 154.0024 -11.822927 0 -11.803177 -4898.1954
90 130.15526 -11.819869 0 -11.803176 -3113.6412
100 109.34991 -11.8172 0 -11.803176 -1516.1119
Loop time of 0.593779 on 4 procs for 100 steps with 128 atoms
Performance: 7.013 ns/day, 3.422 hours/ns, 162.340 timesteps/s, 20.779 katom-step/s
Performance: 7.275 ns/day, 3.299 hours/ns, 168.413 timesteps/s, 21.557 katom-step/s
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.59266 | 0.5987 | 0.60449 | 0.6 | 97.19
Pair | 0.57816 | 0.58286 | 0.58797 | 0.5 | 98.16
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.010733 | 0.016433 | 0.022459 | 3.7 | 2.67
Output | 0.00020418 | 0.00021619 | 0.00025121 | 0.0 | 0.04
Modify | 9.9553e-05 | 0.00010738 | 0.0001217 | 0.0 | 0.02
Other | | 0.000532 | | | 0.09
Comm | 0.0049949 | 0.010104 | 0.01481 | 3.5 | 1.70
Output | 0.00018367 | 0.00020879 | 0.00024911 | 0.0 | 0.04
Modify | 9.0609e-05 | 0.00010382 | 0.00012125 | 0.0 | 0.02
Other | | 0.0005076 | | | 0.09
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0

121
src/ML-POD/fitpod_command.cpp
View File

@ -453,20 +453,21 @@ void FitPOD::get_data(datastruct &data, std::vector<std::string> species)
size_t maxname = 9;
for (auto fname : data.data_files) maxname = MAX(maxname,fname.size());
maxname -= data.data_path.size()+1;
const std::string sepline(maxname+46, '-');
if (comm->me == 0)
utils::logmesg(lmp, "{:-<{}}\n {:^{}} | number of configurations | number of atoms\n{:=<{}}\n",
"", maxname+46, "data file", maxname, "", maxname+46);
utils::logmesg(lmp, "{}\n {:^{}} | number of configurations | number of atoms\n{}\n",
sepline, "data file", maxname, sepline);
int i = 0;
for (auto fname : data.data_files) {
std::string filename = fname.substr(data.data_path.size()+1);
data.filenames.push_back(filename);
if (comm->me == 0)
utils::logmesg(lmp, " {:<{}} | {:>10} | {:>8}\n",
filename, maxname, data.num_config[i], data.num_atom_each_file[i]);
filename, maxname, data.num_config[i], data.num_atom_each_file[i]);
++i;
}
if (comm->me == 0) {
utils::logmesg(lmp, "{:-<{}}\n", "", maxname+46);
utils::logmesg(lmp, "{}\n", sepline);
utils::logmesg(lmp, "number of files: {}\n", data.data_files.size());
utils::logmesg(lmp, "number of configurations in all files: {}\n", data.num_config_sum);
utils::logmesg(lmp, "number of atoms in all files: {}\n", data.num_atom_sum);
@ -1316,54 +1317,46 @@ double FitPOD::energyforce_calculation(double *force, double *coeff, datastruct
void FitPOD::print_analysis(datastruct data, double *outarray, double *errors)
{
std::string s = "All files";
int nfiles = data.data_files.size(); // number of files
int lm = s.size();
int lm = 10;
for (int i = 0; i < nfiles; i++)
lm = MAX(lm, (int) data.filenames[i].size());
lm = lm + 2;
std::string filename_errors = (data.training ? "training_errors" : "test_errors");
std::string filename_analysis = (data.training ? "training_analysis" : "test_analysis");
filename_errors = podptr->pod.filenametag + "_" + filename_errors + ".pod";
filename_analysis = podptr->pod.filenametag + "_" + filename_analysis + ".pod";
std::string filename_errors = fmt::format("{}_{}_errors.pod", podptr->pod.filenametag, data.training ? "training" : "test");
std::string filename_analysis = fmt::format("{}_{}_analysis.pod", podptr->pod.filenametag, data.training ? "training" : "test");
FILE *fp_errors = nullptr;
FILE *fp_analysis = nullptr;
fp_errors = fopen(filename_errors.c_str(), "w");
fp_analysis = fopen(filename_analysis.c_str(), "w");
std::string sa = "**************** Begin of Error Analysis for the Training Data Set ****************";
std::string sb = "**************** Begin of Error Analysis for the Test Data Set ****************";
std::string mystr = (data.training) ? sa : sb;
std::string mystr = fmt::format("**************** Begin of Error Analysis for the {} Data Set ****************\n",
data.training ? "Training" : "Test");
utils::logmesg(lmp, "{}\n", mystr);
fmt::print(fp_errors, mystr + "\n");
utils::logmesg(lmp, mystr);
fmt::print(fp_errors, mystr);
sa = "----------------------------------------------------------------------------------------\n";
sb = " File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |\n";
utils::logmesg(lmp, "{}", sa);
utils::logmesg(lmp, "{}", sb);
utils::logmesg(lmp, "{}", sa);
fmt::print(fp_errors, sa);
fmt::print(fp_errors, sb);
fmt::print(fp_errors, sa);
std::string sa(lm+80,'-');
sa += '\n';
std::string sb = fmt::format(" {:^{}} | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force\n",
"File", lm);
utils::logmesg(lmp, sa + sb + sa);
fmt::print(fp_errors, sa + sb + sa);
int ci=0, m=8, nc=0, nf=0;
for (int file = 0; file < nfiles; file++) {
fmt::print(fp_analysis, "# {}\n", data.filenames[file]);
sb = "| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |\n";
fmt::print(fp_analysis, sb);
fmt::print(fp_analysis, " config # atoms energy DFT energy energy error "
" force DFT force force error\n");
int nforceall = 0;
int nconfigs = data.num_config[file];
nc += nconfigs;
for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
fmt::print(fp_analysis, " ");
for(int count = 0; count < m; count ++)
fmt::print(fp_analysis, "{} ", outarray[count + m*ci]);
fmt::print(fp_analysis, "{:6} {:8} ", outarray[m*ci], outarray[1 + m*ci]);
for(int count = 2; count < m; count ++)
fmt::print(fp_analysis, "{:<15.10} ", outarray[count + m*ci]);
fmt::print(fp_analysis, "\n");
nforceall += 3*data.num_atom[ci];
@ -1372,63 +1365,25 @@ void FitPOD::print_analysis(datastruct data, double *outarray, double *errors)
nf += nforceall;
int q = file+1;
std::string s = data.filenames[file];
s = s + std::string(lm-s.size(), ' ');
std::string s1 = std::to_string(nconfigs);
s1 = s1 + std::string(MAX(6- (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(nforceall/3);
s1 = s1 + std::string(MAX(7 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[0 + 4*q]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[1 + 4*q]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[2 + 4*q]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[3 + 4*q]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1 + "\n";
utils::logmesg(lmp, "{}", s);
fmt::print(fp_errors, "{}", s);
auto s = fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n",
data.filenames[file], lm, nconfigs, nforceall/3,
errors[0 + 4*q], errors[1 + 4*q], errors[2 + 4*q], errors[3 + 4*q]);
utils::logmesg(lmp, s);
fmt::print(fp_errors, s);
}
utils::logmesg(lmp, sa);
fmt::print(fp_errors, sa);
utils::logmesg(lmp, "{}", sa);
fmt::print(fp_errors, "{}", sa);
auto s = fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n",
"All files", lm, nc, nf/3, errors[0], errors[1], errors[2], errors[3]);
utils::logmesg(lmp, s + sa);
fmt::print(fp_errors, "{}", s + sa);
s = s + std::string(MAX(lm - (int) s.size(),1), ' ');
std::string s1 = std::to_string(nc);
s1 = s1 + std::string(MAX(6- (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(nf/3);
s1 = s1 + std::string(MAX(7 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[0]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[1]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[2]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[3]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1 + "\n";
utils::logmesg(lmp, "{}", s);
utils::logmesg(lmp, "{}", sa);
fmt::print(fp_errors, "{}", s);
fmt::print(fp_errors, "{}", sa);
mystr = fmt::format("**************** End of Error Analysis for the {} Data Set ****************\n",
data.training ? "Training" : "Test");
sa = "**************** End of Error Analysis for the Training Data Set ****************";
sb = "**************** End of Error Analysis for the Test Data Set ****************";
mystr = (data.training) ? sa : sb;
utils::logmesg(lmp, "{}\n", mystr);
fmt::print(fp_errors, "{}\n", mystr);
utils::logmesg(lmp, mystr);
fmt::print(fp_errors, mystr);
fclose(fp_errors);
fclose(fp_analysis);

106
src/ML-POD/pair_pod.cpp
View File

@ -78,7 +78,7 @@ PairPOD::~PairPOD()
void PairPOD::compute(int eflag, int vflag)
{
ev_init(eflag,vflag);
ev_init(eflag, vflag);
// we must enforce using F dot r, since we have no energy or stress tally calls.
vflag_fdotr = 1;
@ -86,7 +86,7 @@ void PairPOD::compute(int eflag, int vflag)
if (peratom_warn && (vflag_atom || eflag_atom)) {
peratom_warn = false;
if (comm->me == 0)
error->warning(FLERR, "Pair style mlpod does not support per-atom energies or stresses");
error->warning(FLERR, "Pair style pod does not support per-atom energies or stresses");
}
double **x = atom->x;
@ -122,8 +122,8 @@ void PairPOD::compute(int eflag, int vflag)
// compute global POD descriptors for atom i
podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nd1234], numneighsum,
typeai, idxi, ti, tj, 1, nij);
podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nd1234], numneighsum, typeai, idxi, ti,
tj, 1, nij);
}
int nd22 = podptr->pod.nd22;
@ -135,11 +135,11 @@ void PairPOD::compute(int eflag, int vflag)
int nd = podptr->pod.nd;
bigint natom = atom->natoms;
for (int j=nd1234; j<(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); j++)
newpodcoeff[j] = podcoeff[j]/(natom);
for (int j = nd1234; j < (nd1234 + nd22 + nd23 + nd24 + nd33 + nd34 + nd44); j++)
newpodcoeff[j] = podcoeff[j] / (natom);
for (int j=(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); j<nd; j++)
newpodcoeff[j] = podcoeff[j]/(natom*natom);
for (int j = (nd1234 + nd22 + nd23 + nd24 + nd33 + nd34 + nd44); j < nd; j++)
newpodcoeff[j] = podcoeff[j] / (natom * natom);
// compute energy and effective coefficients
eng_vdwl = podptr->calculate_energy(energycoeff, forcecoeff, gd, gdall, newpodcoeff);
@ -153,12 +153,11 @@ void PairPOD::compute(int eflag, int vflag)
// compute atomic force for atom i
podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum,
typeai, idxi, ai, aj, ti, tj, 1, nij);
podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum, typeai, idxi, ai, aj, ti, tj,
1, nij);
}
if (vflag_fdotr) virial_fdotr_compute();
}
/* ----------------------------------------------------------------------
@ -167,7 +166,7 @@ void PairPOD::compute(int eflag, int vflag)
void PairPOD::settings(int narg, char ** /* arg */)
{
if (narg > 0) error->all(FLERR,"Pair style mlpod accepts no arguments");
if (narg > 0) error->all(FLERR, "Pair style pod accepts no arguments");
}
/* ----------------------------------------------------------------------
@ -176,21 +175,20 @@ void PairPOD::settings(int narg, char ** /* arg */)
void PairPOD::coeff(int narg, char **arg)
{
int n = atom->ntypes;
const int np1 = atom->ntypes + 1;
memory->destroy(setflag);
memory->destroy(cutsq);
memory->create(setflag,n+1,n+1,"pair:setflag");
memory->create(cutsq,n+1,n+1,"pair:cutsq");
memory->create(setflag, np1, np1, "pair:setflag");
memory->create(cutsq, np1, np1, "pair:cutsq");
delete[] map;
map = new int[n+1];
map = new int[np1];
allocated = 1;
if (narg != 4 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
if (narg < 4) utils::missing_cmd_args(FLERR, "pair_coeff", error);
map_element2type(narg - 4, arg + 4);
map_element2type(narg-4,arg+4);
std::string pod_file = std::string(arg[2]); // pod input file
std::string coeff_file = std::string(arg[3]); // coefficient input file
std::string pod_file = std::string(arg[2]); // pod input file
std::string coeff_file = std::string(arg[3]); // coefficient input file
delete podptr;
podptr = new MLPOD(lmp, pod_file, coeff_file);
@ -212,9 +210,8 @@ void PairPOD::coeff(int narg, char **arg)
podptr->podArrayCopy(newpodcoeff, podptr->pod.coeff, podptr->pod.nd);
}
for (int ii = 0; ii < n+1; ii++)
for (int jj = 0; jj < n+1; jj++)
cutsq[ii][jj] = podptr->pod.rcut*podptr->pod.rcut;
for (int ii = 0; ii < np1; ii++)
for (int jj = 0; jj < np1; jj++) cutsq[ii][jj] = podptr->pod.rcut * podptr->pod.rcut;
}
/* ----------------------------------------------------------------------
@ -223,7 +220,7 @@ void PairPOD::coeff(int narg, char **arg)
void PairPOD::init_style()
{
if (force->newton_pair == 0) error->all(FLERR,"Pair style mlpod requires newton pair on");
if (force->newton_pair == 0) error->all(FLERR, "Pair style pod requires newton pair on");
// need a full neighbor list
@ -239,7 +236,7 @@ void PairPOD::init_style()
double PairPOD::init_one(int i, int j)
{
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
return podptr->pod.rcut;
}
@ -268,13 +265,13 @@ void PairPOD::free_tempmemory()
void PairPOD::allocate_tempmemory()
{
memory->create(rij, dim*nijmax, "pair:rij");
memory->create(rij, dim * nijmax, "pair:rij");
memory->create(idxi, nijmax, "pair:idxi");
memory->create(ai, nijmax, "pair:ai");
memory->create(aj, nijmax, "pair:aj");
memory->create(ti, nijmax, "pair:ti");
memory->create(tj, nijmax, "pair:tj");
memory->create(numneighsum, nablockmax+1, "pair:numneighsum");
memory->create(numneighsum, nablockmax + 1, "pair:numneighsum");
memory->create(typeai, nablockmax, "pair:typeai");
memory->create(tmpmem, szd, "pair:tmpmem");
}
@ -287,43 +284,48 @@ void PairPOD::estimate_tempmemory()
int ns2 = podptr->pod.ns2;
int ns3 = podptr->pod.ns3;
szd = dim*nijmax+ (1+dim)*nijmax*MAX(nrbf2+ns2,nrbf3+ns3) + (nabf3+1)*7;
szd = dim * nijmax + (1 + dim) * nijmax * MAX(nrbf2 + ns2, nrbf3 + ns3) + (nabf3 + 1) * 7;
int szsnap = 0;
if (podptr->sna.twojmax>0) {
szsnap += nijmax*dim;
szsnap += MAX(2*podptr->sna.idxu_max*nijmax, 2*podptr->sna.idxz_max*podptr->sna.ndoubles*nablockmax); // (Ur, Ui) and (Zr, Zi)
szsnap += 2*podptr->sna.idxu_max*dim*nijmax; // dUr, dUi
szsnap += MAX(podptr->sna.idxb_max*podptr->sna.ntriples*dim*nijmax, 2*podptr->sna.idxu_max*podptr->sna.nelements*nablockmax); // dblist and (Utotr, Utoti)
if (podptr->sna.twojmax > 0) {
szsnap += nijmax * dim;
szsnap += MAX(2 * podptr->sna.idxu_max * nijmax,
2 * podptr->sna.idxz_max * podptr->sna.ndoubles *
nablockmax); // (Ur, Ui) and (Zr, Zi)
szsnap += 2 * podptr->sna.idxu_max * dim * nijmax; // dUr, dUi
szsnap += MAX(podptr->sna.idxb_max * podptr->sna.ntriples * dim * nijmax,
2 * podptr->sna.idxu_max * podptr->sna.nelements *
nablockmax); // dblist and (Utotr, Utoti)
}
szd = MAX(szsnap, szd);
szd = nablockmax*(podptr->pod.nd1234) + szd;
szd = nablockmax * (podptr->pod.nd1234) + szd;
}
void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *map, int *numneigh, int gi)
void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *map,
int *numneigh, int gi)
{
double rcutsq = podptr->pod.rcut*podptr->pod.rcut;
double rcutsq = podptr->pod.rcut * podptr->pod.rcut;
nij = 0;
int itype = map[atomtypes[gi]]+1;
int itype = map[atomtypes[gi]] + 1;
int m = numneigh[gi];
typeai[0] = itype;
for (int l=0; l<m ; l++) { // loop over each atom around atom i
int gj = firstneigh[gi][l]; // atom j
double delx = x[gj][0] - x[gi][0]; // xj - xi
double dely = x[gj][1] - x[gi][1]; // xj - xi
double delz = x[gj][2] - x[gi][2]; // xj - xi
double rsq = delx*delx + dely*dely + delz*delz;
for (int l = 0; l < m; l++) { // loop over each atom around atom i
int gj = firstneigh[gi][l]; // atom j
double delx = x[gj][0] - x[gi][0]; // xj - xi
double dely = x[gj][1] - x[gi][1]; // xj - xi
double delz = x[gj][2] - x[gi][2]; // xj - xi
double rsq = delx * delx + dely * dely + delz * delz;
if (rsq < rcutsq && rsq > 1e-20) {
rij[nij*3 + 0] = delx;
rij[nij*3 + 1] = dely;
rij[nij*3 + 2] = delz;
idxi[nij] = 0;
ai[nij] = gi;
aj[nij] = gj;
ti[nij] = itype;
tj[nij] = map[atomtypes[gj]]+1;
rij[nij * 3 + 0] = delx;
rij[nij * 3 + 1] = dely;
rij[nij * 3 + 2] = delz;
idxi[nij] = 0;
ai[nij] = gi;
aj[nij] = gj;
ti[nij] = itype;
tj[nij] = map[atomtypes[gj]] + 1;
nij++;
}
}