source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uhf.out@ 007aa9

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 007aa9 was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 6.5 KB
RevLine 
[398fcd]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 14:06:51 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
15 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
16
17 USCF::init: total charge = 0
18
19 Starting from core Hamiltonian guess
20
21 Using symmetric orthogonalization.
22 n(SO): 4 0 1 2
23 Maximum orthogonalization residual = 1.94235
24 Minimum orthogonalization residual = 0.275215
25 alpha = [ 3 0 1 1 ]
26 beta = [ 2 0 0 1 ]
27
28 USCF::init: total charge = 0
29
30 Projecting guess wavefunction into the present basis set
31
32 SCF::compute: energy accuracy = 1.0000000e-06
33
34 nuclear repulsion energy = 6.0605491858
35
36 iter 1 energy = -38.1820699187 delta = 5.64824e-01
37 iter 2 energy = -38.4003011385 delta = 1.24674e-01
38 iter 3 energy = -38.4180544451 delta = 4.28738e-02
39 iter 4 energy = -38.4207818964 delta = 1.77645e-02
40 iter 5 energy = -38.4210039537 delta = 4.15403e-03
41 iter 6 energy = -38.4210309242 delta = 1.17802e-03
42 iter 7 energy = -38.4210325834 delta = 2.78023e-04
43 iter 8 energy = -38.4210326590 delta = 6.34829e-05
44 iter 9 energy = -38.4210326633 delta = 1.34588e-05
45 iter 10 energy = -38.4210326648 delta = 5.94892e-06
46 iter 11 energy = -38.4210326652 delta = 3.49557e-06
47
48 <S^2>exact = 2.000000
49 <S^2> = 2.004930
50
51 total scf energy = -38.4210326652
52
53 Projecting the guess density.
54
55 The number of electrons in the guess density = 5
56 Using symmetric orthogonalization.
57 n(SO): 14 2 5 9
58 Maximum orthogonalization residual = 4.53967
59 Minimum orthogonalization residual = 0.0225907
60 The number of electrons in the projected density = 4.99687
61
62 Projecting the guess density.
63
64 The number of electrons in the guess density = 3
65 The number of electrons in the projected density = 2.99893
66
67 alpha = [ 3 0 1 1 ]
68 beta = [ 2 0 0 1 ]
69
70 Molecular formula CH2
71
72 MPQC options:
73 matrixkit = <ReplSCMatrixKit>
74 filename = methods_uhf
75 restart_file = methods_uhf.ckpt
76 restart = yes
77 checkpoint = no
78 savestate = no
79 do_energy = yes
80 do_gradient = yes
81 optimize = no
82 write_pdb = no
83 print_mole = yes
84 print_timings = yes
85
86 SCF::compute: energy accuracy = 1.0000000e-08
87
88 nuclear repulsion energy = 6.0605491858
89
90 iter 1 energy = -38.8416449102 delta = 7.15245e-02
91 iter 2 energy = -38.9052377135 delta = 1.28891e-02
92 iter 3 energy = -38.9137984705 delta = 4.68809e-03
93 iter 4 energy = -38.9158161956 delta = 2.37386e-03
94 iter 5 energy = -38.9162523520 delta = 1.14588e-03
95 iter 6 energy = -38.9163146659 delta = 4.22393e-04
96 iter 7 energy = -38.9163259670 delta = 1.67816e-04
97 iter 8 energy = -38.9163280103 delta = 5.12865e-05
98 iter 9 energy = -38.9163284951 delta = 1.68281e-05
99 iter 10 energy = -38.9163286745 delta = 1.01725e-05
100 iter 11 energy = -38.9163286825 delta = 7.45963e-06
101 iter 12 energy = -38.9163286853 delta = 1.76114e-06
102 iter 13 energy = -38.9163286853 delta = 5.04698e-07
103 iter 14 energy = -38.9163286853 delta = 2.70289e-07
104 iter 15 energy = -38.9163286861 delta = 5.52618e-07
105 iter 16 energy = -38.9163286863 delta = 4.21174e-07
106 iter 17 energy = -38.9163286863 delta = 2.15410e-07
107 iter 18 energy = -38.9163286863 delta = 9.00776e-08
108 iter 19 energy = -38.9163286863 delta = 2.47094e-08
109
110 <S^2>exact = 2.000000
111 <S^2> = 2.005842
112
113 total scf energy = -38.9163286863
114
115 SCF::compute: gradient accuracy = 1.0000000e-06
116
117 Total Gradient:
118 1 C 0.0000000000 -0.0000000000 -0.0697591562
119 2 H -0.0000000000 -0.0108178568 0.0348795781
120 3 H -0.0000000000 0.0108178568 0.0348795781
121
122 Value of the MolecularEnergy: -38.9163286863
123
124
125 Gradient of the MolecularEnergy:
126 1 0.0000000000
127 2 -0.0000000000
128 3 -0.0697591562
129 4 -0.0000000000
130 5 -0.0108178568
131 6 0.0348795781
132 7 -0.0000000000
133 8 0.0108178568
134 9 0.0348795781
135
136 Function Parameters:
137 value_accuracy = 8.741260e-09 (1.000000e-08) (computed)
138 gradient_accuracy = 8.741260e-07 (1.000000e-06) (computed)
139 hessian_accuracy = 0.000000e+00 (1.000000e-04)
140
141 Molecule:
142 Molecular formula: CH2
143 molecule<Molecule>: (
144 symmetry = c2v
145 unit = "angstrom"
146 { n atoms geometry }={
147 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
148 2 H [ -0.0000000000 0.8570000000 0.5960000000]
149 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
150 }
151 )
152 Atomic Masses:
153 12.00000 1.00783 1.00783
154
155 GaussianBasisSet:
156 nbasis = 30
157 nshell = 13
158 nprim = 24
159 name = "6-311G**"
160 SCF Parameters:
161 maxiter = 100
162 density_reset_frequency = 10
163 level_shift = 0.250000
164
165 UnrestrictedSCF Parameters:
166 charge = 0.0000000000
167 nalpha = 5
168 nbeta = 3
169 alpha = [ 3 0 1 1 ]
170 beta = [ 2 0 0 1 ]
171
172 CPU Wall
173mpqc: 1.17 1.21
174 calc: 0.87 0.93
175 compute gradient: 0.22 0.25
176 nuc rep: 0.00 0.00
177 one electron gradient: 0.03 0.03
178 overlap gradient: 0.01 0.01
179 two electron gradient: 0.18 0.21
180 vector: 0.65 0.67
181 density: 0.00 0.01
182 evals: 0.05 0.04
183 extrap: 0.06 0.05
184 fock: 0.52 0.55
185 start thread: 0.19 0.19
186 stop thread: 0.00 0.02
187 input: 0.29 0.28
188 vector: 0.10 0.10
189 density: 0.01 0.01
190 evals: 0.01 0.01
191 extrap: 0.02 0.02
192 fock: 0.05 0.06
193 start thread: 0.00 0.00
194 stop thread: 0.00 0.00
195
196 End Time: Sat Apr 6 14:06:53 2002
197
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