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

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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: 8.1 KB
Line 
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 14:05:39 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 HSOSSCF::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 HSOSSCF::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 = -38.4083575544 delta = 1.45984e-01
38 iter 3 energy = -38.4168336215 delta = 3.56591e-02
39 iter 4 energy = -38.4175716540 delta = 1.01929e-02
40 iter 5 energy = -38.4176486511 delta = 4.37691e-03
41 iter 6 energy = -38.4176552372 delta = 6.66000e-04
42 iter 7 energy = -38.4176560606 delta = 2.30956e-04
43 iter 8 energy = -38.4176560751 delta = 4.38489e-05
44 iter 9 energy = -38.4176560764 delta = 1.13693e-05
45 iter 10 energy = -38.4176560765 delta = 3.21030e-06
46
47 HOMO is 1 B1 = 0.003112
48 LUMO is 2 B2 = 0.704260
49
50 total scf energy = -38.4176560765
51
52 Projecting the guess density.
53
54 The number of electrons in the guess density = 8
55 Using symmetric orthogonalization.
56 n(SO): 14 2 5 9
57 Maximum orthogonalization residual = 4.53967
58 Minimum orthogonalization residual = 0.0225907
59 The number of electrons in the projected density = 7.9958
60
61 docc = [ 2 0 0 1 ]
62 socc = [ 1 0 1 0 ]
63
64 Molecular formula CH2
65
66 MPQC options:
67 matrixkit = <ReplSCMatrixKit>
68 filename = methods_hsosks_blyp
69 restart_file = methods_hsosks_blyp.ckpt
70 restart = yes
71 checkpoint = no
72 savestate = no
73 do_energy = yes
74 do_gradient = yes
75 optimize = no
76 write_pdb = no
77 print_mole = yes
78 print_timings = yes
79
80 SCF::compute: energy accuracy = 1.0000000e-08
81
82 Initializing ShellExtent
83 nshell = 13
84 ncell = 54760
85 ave nsh/cell = 1.85464
86 max nsh/cell = 13
87 nuclear repulsion energy = 6.0605491858
88
89 Total integration points = 4049
90 Integrated electron density error = -0.000034618336
91 iter 1 energy = -39.0343627305 delta = 7.18094e-02
92 Total integration points = 11317
93 Integrated electron density error = -0.000001632474
94 iter 2 energy = -39.1168421947 delta = 2.10721e-02
95 Total integration points = 11317
96 Integrated electron density error = -0.000001459594
97 iter 3 energy = -39.1194331776 delta = 4.26297e-03
98 Total integration points = 24639
99 Integrated electron density error = -0.000000472339
100 iter 4 energy = -39.1202016728 delta = 1.63499e-03
101 Total integration points = 24639
102 Integrated electron density error = -0.000000479958
103 iter 5 energy = -39.1202246631 delta = 3.54929e-04
104 Total integration points = 46071
105 Integrated electron density error = 0.000000001553
106 iter 6 energy = -39.1202282696 delta = 1.20850e-04
107 Total integration points = 46071
108 Integrated electron density error = 0.000000001506
109 iter 7 energy = -39.1202284295 delta = 2.68700e-05
110 Total integration points = 46071
111 Integrated electron density error = 0.000000001568
112 iter 8 energy = -39.1202284588 delta = 1.06493e-05
113 Total integration points = 46071
114 Integrated electron density error = 0.000000001564
115 iter 9 energy = -39.1202284608 delta = 2.88710e-06
116 Total integration points = 46071
117 Integrated electron density error = 0.000000001562
118 iter 10 energy = -39.1202284609 delta = 7.92712e-07
119 Total integration points = 46071
120 Integrated electron density error = 0.000000001562
121 iter 11 energy = -39.1202284609 delta = 2.32538e-07
122 Total integration points = 46071
123 Integrated electron density error = 0.000000001562
124 iter 12 energy = -39.1202284609 delta = 6.68653e-08
125 Total integration points = 46071
126 Integrated electron density error = 0.000000001562
127 iter 13 energy = -39.1202284609 delta = 2.05468e-08
128
129 HOMO is 1 B1 = -0.143135
130 LUMO is 4 A1 = 0.046160
131
132 total scf energy = -39.1202284609
133
134 SCF::compute: gradient accuracy = 1.0000000e-06
135
136 Initializing ShellExtent
137 nshell = 13
138 ncell = 54760
139 ave nsh/cell = 1.85464
140 max nsh/cell = 13
141 Total integration points = 46071
142 Integrated electron density error = 0.000000001711
143 Total Gradient:
144 1 C 0.0000000000 -0.0000000000 -0.0503070716
145 2 H -0.0000000000 -0.0192859274 0.0251535358
146 3 H -0.0000000000 0.0192859274 0.0251535358
147
148 Value of the MolecularEnergy: -39.1202284609
149
150
151 Gradient of the MolecularEnergy:
152 1 0.0000000000
153 2 -0.0000000000
154 3 -0.0503070716
155 4 -0.0000000000
156 5 -0.0192859274
157 6 0.0251535358
158 7 -0.0000000000
159 8 0.0192859274
160 9 0.0251535358
161
162 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
163 Function Parameters:
164 value_accuracy = 5.949050e-09 (1.000000e-08) (computed)
165 gradient_accuracy = 5.949050e-07 (1.000000e-06) (computed)
166 hessian_accuracy = 0.000000e+00 (1.000000e-04)
167
168 Molecule:
169 Molecular formula: CH2
170 molecule<Molecule>: (
171 symmetry = c2v
172 unit = "angstrom"
173 { n atoms geometry }={
174 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
175 2 H [ -0.0000000000 0.8570000000 0.5960000000]
176 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
177 }
178 )
179 Atomic Masses:
180 12.00000 1.00783 1.00783
181
182 GaussianBasisSet:
183 nbasis = 30
184 nshell = 13
185 nprim = 24
186 name = "6-311G**"
187 SCF Parameters:
188 maxiter = 100
189 density_reset_frequency = 10
190 level_shift = 0.250000
191
192 HSOSSCF Parameters:
193 charge = 0.0000000000
194 ndocc = 3
195 nsocc = 2
196 docc = [ 2 0 0 1 ]
197 socc = [ 1 0 1 0 ]
198
199 Functional:
200 Sum of Functionals:
201 +1.0000000000000000
202 Object of type SlaterXFunctional
203 +1.0000000000000000
204 Object of type Becke88XFunctional
205 +1.0000000000000000
206 Object of type LYPCFunctional
207 Integrator:
208 RadialAngularIntegrator:
209 Pruned fine grid employed
210 CPU Wall
211mpqc: 33.70 46.74
212 calc: 33.44 46.48
213 compute gradient: 11.95 14.55
214 nuc rep: 0.00 0.00
215 one electron gradient: 0.03 0.03
216 overlap gradient: 0.02 0.01
217 two electron gradient: 11.90 14.51
218 grad: 11.89 14.51
219 integrate: 11.43 14.02
220 two-body: 0.18 0.21
221 vector: 21.49 31.92
222 density: 0.03 0.01
223 evals: 0.01 0.02
224 extrap: 0.03 0.04
225 fock: 21.11 31.56
226 integrate: 20.53 30.94
227 start thread: 0.14 0.14
228 stop thread: 0.00 0.02
229 input: 0.26 0.26
230 vector: 0.09 0.09
231 density: 0.00 0.00
232 evals: 0.01 0.01
233 extrap: 0.00 0.01
234 fock: 0.05 0.05
235 start thread: 0.00 0.00
236 stop thread: 0.00 0.00
237
238 End Time: Sat Apr 6 14:06:26 2002
239
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