source: tests/regression/Fragmentation/Automation/pre/BondFragment00.out@ b15c4f

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since b15c4f was 23d10f, checked in by Frederik Heber <heber@…>, 13 years ago

Added stand-in mpqc program and regression test on it to Fragmentation/Automation.

  • the stand-in mpqc is used to simulate working mpqc in the background, it just prints a present mpqc output file.
  • Property mode set to 100644
File size: 6.8 KB
RevLine 
[23d10f]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.1
4
5 Machine: i686-pc-linux-gnu
6 User: heber@Atlas
7 Start Time: Sat Apr 21 15:46:29 2012
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/heber/install/share/mpqc/2.3.1/atominfo.kv.
17 Reading file /home/heber/install/share/mpqc/2.3.1/basis/3-21g.kv.
18
19 CLSCF::init: total charge = 0
20
21 docc = [ 5 ]
22 nbasis = 17
23
24 Molecular formula CH4
25
26 MPQC options:
27 matrixkit = <ReplSCMatrixKit>
28 filename = BondFragment00
29 restart_file = BondFragment00.ckpt
30 restart = yes
31 checkpoint = yes
32 savestate = no
33 do_energy = yes
34 do_gradient = yes
35 optimize = no
36 write_pdb = no
37 print_mole = yes
38 print_timings = yes
39
40 SCF::compute: energy accuracy = 1.0000000e-08
41
42 nuclear repulsion energy = 13.4353379528
43
44 integral intermediate storage = 25746 bytes
45 integral cache = 31971806 bytes
46 Starting from core Hamiltonian guess
47
48 Using symmetric orthogonalization.
49 n(basis): 17
50 Maximum orthogonalization residual = 4.01935
51 Minimum orthogonalization residual = 0.0337148
52 Beginning iterations. Basis is 3-21G.
53 14142 integrals
54 iter 1 energy = -39.7763906363 delta = 1.97161e-01
55 14163 integrals
56 iter 2 energy = -39.9543190650 delta = 6.50954e-02
57 14118 integrals
58 iter 3 energy = -39.9740428221 delta = 2.35287e-02
59 14163 integrals
60 iter 4 energy = -39.9766949970 delta = 4.61447e-03
61 14142 integrals
62 iter 5 energy = -39.9767385598 delta = 1.46117e-03
63 14163 integrals
64 iter 6 energy = -39.9767398283 delta = 2.30994e-04
65 14163 integrals
66 iter 7 energy = -39.9767398336 delta = 1.67153e-05
67 14112 integrals
68 iter 8 energy = -39.9767398343 delta = 1.76494e-06
69 14163 integrals
70 iter 9 energy = -39.9767398336 delta = 9.76572e-08
71
72 HOMO is 5 A = -0.542939
73 LUMO is 6 A = 0.294773
74
75 total scf energy = -39.9767398336
76
77 SCF::compute: gradient accuracy = 1.0000000e-06
78
79 Total Gradient:
80 1 H 0.0000000000 -0.0029432715 0.0041658943
81 2 H 0.0000000000 -0.0029432715 -0.0041658943
82 3 H -0.0041531263 0.0029465021 -0.0000000000
83 4 H 0.0041531267 0.0029465024 -0.0000000000
84 5 C -0.0000000004 -0.0000064615 0.0000000000
85
86 Value of the MolecularEnergy: -39.9767398336
87
88
89 Gradient of the MolecularEnergy:
90 1 0.0000000000
91 2 -0.0029432715
92 3 0.0041658943
93 4 0.0000000000
94 5 -0.0029432715
95 6 -0.0041658943
96 7 -0.0041531263
97 8 0.0029465021
98 9 -0.0000000000
99 10 0.0041531267
100 11 0.0029465024
101 12 -0.0000000000
102 13 -0.0000000004
103 14 -0.0000064615
104 15 0.0000000000
105
106 Computing molecular hessian from 19 displacements:
107 Starting at displacement: 19
108 Hessian options:
109 displacement: 0.0100000000 bohr
110 gradient_accuracy: 0.0000100000 au
111 eliminate_cubic_terms: yes
112 only_totally_symmetric: no
113 The external rank is 6
114
115 Frequencies (cm-1; negative is imaginary):
116 A
117 1 3211.43
118 2 3211.34
119 3 3211.30
120 4 3123.86
121 5 1742.45
122 6 1742.41
123 7 1531.01
124 8 1530.99
125 9 1530.98
126
127 THERMODYNAMIC ANALYSIS:
128
129 Contributions to the nonelectronic enthalpy at 298.15 K:
130 kJ/mol kcal/mol
131 E0vib = 124.6256 29.7862
132 Evib(T) = 0.0433 0.0104
133 Erot(T) = 3.7185 0.8887
134 Etrans(T) = 3.7185 0.8887
135 PV(T) = 2.4790 0.5925
136 Total nonelectronic enthalpy:
137 H_nonel(T) = 134.5848 32.1665
138
139 Contributions to the entropy at 298.15 K and 1.0 atm:
140 J/(mol*K) cal/(mol*K)
141 S_trans(T,P) = 143.3501 34.2615
142 S_rot(T) = 63.0020 15.0578
143 S_vib(T) = 0.1645 0.0393
144 S_el = 0.0000 0.0000
145 Total entropy:
146 S_total(T,P) = 206.5166 49.3586
147
148 Various data used for thermodynamic analysis:
149
150 Nonlinear molecule
151 Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19303, 3.19319
152 Point group: c1
153 Order of point group: 1
154 Rotational symmetry number: 1
155 Rotational temperatures (K): 7.5960, 7.5960, 7.5956
156 Electronic degeneracy: 1
157
158 Function Parameters:
159 value_accuracy = 3.716324e-09 (1.000000e-08)
160 gradient_accuracy = 3.716324e-07 (1.000000e-06)
161 hessian_accuracy = 0.000000e+00 (1.000000e-04)
162
163 Molecule:
164 Molecular formula: CH4
165 molecule<Molecule>: (
166 symmetry = c1
167 unit = "angstrom"
168 { n atoms geometry }={
169 1 H [ 6.7799073270 5.6293254190 7.6700000000]
170 2 H [ 6.7799073270 5.6293254190 5.8900000000]
171 3 H [ 5.8899536640 6.8879762560 6.7800000000]
172 4 H [ 7.6698609910 6.8879762560 6.7800000000]
173 5 C [ 6.7799073270 6.2586254190 6.7800000000]
174 }
175 )
176 Atomic Masses:
177 1.00783 1.00783 1.00783 1.00783 12.00000
178
179 Electronic basis:
180 GaussianBasisSet:
181 nbasis = 17
182 nshell = 11
183 nprim = 18
184 name = "3-21G"
185 SCF Parameters:
186 maxiter = 200
187 density_reset_frequency = 10
188 level_shift = 0.000000
189
190 CLSCF Parameters:
191 charge = 0.0000000000
192 ndocc = 5
193 docc = [ 5 ]
194
195 CPU Wall
196mpqc: 0.48 0.49
197 calc: 0.38 0.38
198 compute gradient: 0.14 0.14
199 nuc rep: 0.00 0.00
200 one electron gradient: 0.02 0.02
201 overlap gradient: 0.00 0.00
202 two electron gradient: 0.12 0.12
203 contribution: 0.10 0.10
204 start thread: 0.10 0.10
205 stop thread: -0.00 0.00
206 setup: 0.01 0.01
207 vector: 0.24 0.24
208 density: 0.00 0.00
209 evals: 0.00 0.01
210 extrap: 0.02 0.01
211 fock: 0.17 0.17
212 accum: 0.00 0.00
213 ao_gmat: 0.16 0.16
214 start thread: 0.16 0.16
215 stop thread: 0.00 0.00
216 init pmax: -0.00 0.00
217 local data: 0.00 0.00
218 setup: -0.00 0.00
219 sum: 0.00 0.00
220 symm: 0.01 0.00
221 hessian: 0.00 0.00
222 input: 0.09 0.10
223
224 End Time: Sat Apr 21 15:46:30 2012
225
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