source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/osshf.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: 6.2 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 14:06:48 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 OSSSCF::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 docc = [ 2 0 0 1 ]
26 socc = [ 1 0 1 0 ]
27
28 OSSSCF::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 = -38.0584204789 delta = 5.64824e-01
37 iter 2 energy = -38.2864078942 delta = 1.34045e-01
38 iter 3 energy = -38.3033096719 delta = 4.41802e-02
39 iter 4 energy = -38.3054052273 delta = 2.38301e-02
40 iter 5 energy = -38.3056263274 delta = 4.79339e-03
41 iter 6 energy = -38.3056568097 delta = 1.32520e-03
42 iter 7 energy = -38.3056579824 delta = 5.29435e-04
43 iter 8 energy = -38.3056580300 delta = 7.26322e-05
44 iter 9 energy = -38.3056580347 delta = 2.56425e-05
45 iter 10 energy = -38.3056580353 delta = 8.62734e-06
46 iter 11 energy = -38.3056580353 delta = 3.01700e-06
47 iter 12 energy = -38.3056580354 delta = 1.04039e-06
48
49 HOMO is 1 B1 = 0.009164
50 LUMO is 2 B2 = 0.707125
51
52 total scf energy = -38.3056580354
53
54 Projecting the guess density.
55
56 The number of electrons in the guess density = 8
57 Using symmetric orthogonalization.
58 n(SO): 14 2 5 9
59 Maximum orthogonalization residual = 4.53967
60 Minimum orthogonalization residual = 0.0225907
61 The number of electrons in the projected density = 7.99575
62
63 docc = [ 2 0 0 1 ]
64 socc = [ 1 0 1 0 ]
65
66 Molecular formula CH2
67
68 MPQC options:
69 matrixkit = <ReplSCMatrixKit>
70 filename = methods_osshf
71 restart_file = methods_osshf.ckpt
72 restart = yes
73 checkpoint = no
74 savestate = no
75 do_energy = yes
76 do_gradient = yes
77 optimize = no
78 write_pdb = no
79 print_mole = yes
80 print_timings = yes
81
82 SCF::compute: energy accuracy = 1.0000000e-08
83
84 nuclear repulsion energy = 6.0605491858
85
86 iter 1 energy = -38.7265034043 delta = 7.28275e-02
87 iter 2 energy = -38.8262839537 delta = 1.98297e-02
88 iter 3 energy = -38.8324722237 delta = 4.18117e-03
89 iter 4 energy = -38.8336054019 delta = 1.81921e-03
90 iter 5 energy = -38.8338483664 delta = 9.31743e-04
91 iter 6 energy = -38.8338919529 delta = 5.26658e-04
92 iter 7 energy = -38.8338937209 delta = 1.18804e-04
93 iter 8 energy = -38.8338938534 delta = 2.74516e-05
94 iter 9 energy = -38.8338938813 delta = 1.43484e-05
95 iter 10 energy = -38.8338938847 delta = 5.20636e-06
96 iter 11 energy = -38.8338938851 delta = 2.06771e-06
97 iter 12 energy = -38.8338938851 delta = 5.57785e-07
98 iter 13 energy = -38.8338938851 delta = 2.22007e-07
99 iter 14 energy = -38.8338938851 delta = 6.15597e-08
100 iter 15 energy = -38.8338938851 delta = 1.76014e-08
101
102 HOMO is 1 B1 = -0.115205
103 LUMO is 4 A1 = 0.168987
104
105 total scf energy = -38.8338938851
106
107 SCF::compute: gradient accuracy = 1.0000000e-06
108
109 Total Gradient:
110 1 C 0.0000000000 0.0000000000 -0.0833007931
111 2 H -0.0000000000 -0.0185916976 0.0416503966
112 3 H -0.0000000000 0.0185916976 0.0416503966
113
114 Value of the MolecularEnergy: -38.8338938851
115
116
117 Gradient of the MolecularEnergy:
118 1 0.0000000000
119 2 0.0000000000
120 3 -0.0833007931
121 4 -0.0000000000
122 5 -0.0185916976
123 6 0.0416503966
124 7 -0.0000000000
125 8 0.0185916976
126 9 0.0416503966
127
128 Function Parameters:
129 value_accuracy = 4.796276e-09 (1.000000e-08) (computed)
130 gradient_accuracy = 4.796276e-07 (1.000000e-06) (computed)
131 hessian_accuracy = 0.000000e+00 (1.000000e-04)
132
133 Molecule:
134 Molecular formula: CH2
135 molecule<Molecule>: (
136 symmetry = c2v
137 unit = "angstrom"
138 { n atoms geometry }={
139 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
140 2 H [ -0.0000000000 0.8570000000 0.5960000000]
141 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
142 }
143 )
144 Atomic Masses:
145 12.00000 1.00783 1.00783
146
147 GaussianBasisSet:
148 nbasis = 30
149 nshell = 13
150 nprim = 24
151 name = "6-311G**"
152 SCF Parameters:
153 maxiter = 200
154 density_reset_frequency = 10
155 level_shift = 0.250000
156
157 OSSSCF Parameters:
158 ndocc = 3
159 docc = [ 2 0 0 1 ]
160 socc = [ 1 0 1 0 ]
161
162 CPU Wall
163mpqc: 1.26 1.27
164 calc: 0.96 0.96
165 compute gradient: 0.28 0.28
166 nuc rep: 0.00 0.00
167 one electron gradient: 0.03 0.03
168 overlap gradient: 0.01 0.01
169 two electron gradient: 0.24 0.24
170 vector: 0.68 0.68
171 density: 0.00 0.01
172 evals: 0.03 0.02
173 extrap: 0.02 0.04
174 fock: 0.58 0.58
175 start thread: 0.16 0.16
176 stop thread: 0.02 0.02
177 input: 0.30 0.31
178 vector: 0.13 0.14
179 density: 0.01 0.01
180 evals: 0.02 0.01
181 extrap: 0.03 0.02
182 fock: 0.07 0.09
183 start thread: 0.00 0.00
184 stop thread: 0.00 0.00
185
186 End Time: Sat Apr 6 14:06:49 2002
187
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