source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/uks_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: 8.7 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 14:08:44 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_uks_blyp
75 restart_file = methods_uks_blyp.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 Initializing ShellExtent
89 nshell = 13
90 ncell = 54760
91 ave nsh/cell = 1.85464
92 max nsh/cell = 13
93 nuclear repulsion energy = 6.0605491858
94
95 Total integration points = 4049
96 Integrated electron density error = -0.000032523730
97 iter 1 energy = -39.0337943339 delta = 7.15245e-02
98 Total integration points = 4049
99 Integrated electron density error = -0.000031719429
100 iter 2 energy = -39.1164586110 delta = 1.93017e-02
101 Total integration points = 11317
102 Integrated electron density error = -0.000001351066
103 iter 3 energy = -39.1207467403 delta = 4.00676e-03
104 Total integration points = 11317
105 Integrated electron density error = -0.000001523470
106 iter 4 energy = -39.1213337002 delta = 1.46594e-03
107 Total integration points = 24639
108 Integrated electron density error = -0.000000473849
109 iter 5 energy = -39.1214497956 delta = 4.55777e-04
110 Total integration points = 24639
111 Integrated electron density error = -0.000000479111
112 iter 6 energy = -39.1214704624 delta = 1.82977e-04
113 Total integration points = 46071
114 Integrated electron density error = 0.000000001606
115 iter 7 energy = -39.1214733161 delta = 6.60823e-05
116 Total integration points = 46071
117 Integrated electron density error = 0.000000001482
118 iter 8 energy = -39.1214739890 delta = 3.12658e-05
119 Total integration points = 46071
120 Integrated electron density error = 0.000000001523
121 iter 9 energy = -39.1214740889 delta = 1.17603e-05
122 Total integration points = 46071
123 Integrated electron density error = 0.000000001590
124 iter 10 energy = -39.1214741029 delta = 4.42242e-06
125 Total integration points = 46071
126 Integrated electron density error = 0.000000001610
127 iter 11 energy = -39.1214742308 delta = 1.92928e-06
128 Total integration points = 46071
129 Integrated electron density error = 0.000000001623
130 iter 12 energy = -39.1214742311 delta = 7.58401e-07
131 Total integration points = 46071
132 Integrated electron density error = 0.000000001622
133 iter 13 energy = -39.1214742311 delta = 2.48731e-07
134 Total integration points = 46071
135 Integrated electron density error = 0.000000001622
136 iter 14 energy = -39.1214742311 delta = 1.07742e-07
137 Total integration points = 46071
138 Integrated electron density error = 0.000000001622
139 iter 15 energy = -39.1214742311 delta = 5.35077e-08
140 Total integration points = 46071
141 Integrated electron density error = 0.000000001622
142 iter 16 energy = -39.1214742311 delta = 1.98525e-08
143
144 <S^2>exact = 2.000000
145 <S^2> = 2.001753
146
147 total scf energy = -39.1214742311
148
149 SCF::compute: gradient accuracy = 1.0000000e-06
150
151 Initializing ShellExtent
152 nshell = 13
153 ncell = 54760
154 ave nsh/cell = 1.85464
155 max nsh/cell = 13
156 Total integration points = 46071
157 Integrated electron density error = 0.000000001488
158 Total Gradient:
159 1 C 0.0000000000 -0.0000000000 -0.0505463967
160 2 H -0.0000000000 -0.0193754008 0.0252731984
161 3 H -0.0000000000 0.0193754008 0.0252731983
162
163 Value of the MolecularEnergy: -39.1214742311
164
165
166 Gradient of the MolecularEnergy:
167 1 0.0000000000
168 2 -0.0000000000
169 3 -0.0505463967
170 4 -0.0000000000
171 5 -0.0193754008
172 6 0.0252731984
173 7 -0.0000000000
174 8 0.0193754008
175 9 0.0252731983
176
177 Unrestricted Kohn-Sham (UKS) Parameters:
178 Function Parameters:
179 value_accuracy = 7.082765e-09 (1.000000e-08) (computed)
180 gradient_accuracy = 7.082765e-07 (1.000000e-06) (computed)
181 hessian_accuracy = 0.000000e+00 (1.000000e-04)
182
183 Molecule:
184 Molecular formula: CH2
185 molecule<Molecule>: (
186 symmetry = c2v
187 unit = "angstrom"
188 { n atoms geometry }={
189 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
190 2 H [ -0.0000000000 0.8570000000 0.5960000000]
191 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
192 }
193 )
194 Atomic Masses:
195 12.00000 1.00783 1.00783
196
197 GaussianBasisSet:
198 nbasis = 30
199 nshell = 13
200 nprim = 24
201 name = "6-311G**"
202 SCF Parameters:
203 maxiter = 100
204 density_reset_frequency = 10
205 level_shift = 0.250000
206
207 UnrestrictedSCF Parameters:
208 charge = 0.0000000000
209 nalpha = 5
210 nbeta = 3
211 alpha = [ 3 0 1 1 ]
212 beta = [ 2 0 0 1 ]
213
214 Functional:
215 Sum of Functionals:
216 +1.0000000000000000
217 Object of type SlaterXFunctional
218 +1.0000000000000000
219 Object of type Becke88XFunctional
220 +1.0000000000000000
221 Object of type LYPCFunctional
222 Integrator:
223 RadialAngularIntegrator:
224 Pruned fine grid employed
225 CPU Wall
226mpqc: 37.89 53.38
227 calc: 37.61 53.09
228 compute gradient: 11.81 14.56
229 nuc rep: 0.00 0.00
230 one electron gradient: 0.03 0.03
231 overlap gradient: 0.01 0.01
232 two electron gradient: 11.77 14.52
233 grad: 11.77 14.52
234 integrate: 11.31 14.03
235 two-body: 0.18 0.21
236 vector: 25.80 38.53
237 density: 0.00 0.01
238 evals: 0.02 0.03
239 extrap: 0.04 0.05
240 fock: 25.42 38.14
241 integrate: 24.69 37.41
242 start thread: 0.16 0.17
243 stop thread: 0.01 0.02
244 input: 0.28 0.29
245 vector: 0.09 0.10
246 density: 0.01 0.01
247 evals: 0.01 0.01
248 extrap: 0.01 0.02
249 fock: 0.06 0.06
250 start thread: 0.00 0.00
251 stop thread: 0.00 0.00
252
253 End Time: Sat Apr 6 14:09:38 2002
254
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