source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_kmlyp.out@ 86fb69

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Last change on this file since 86fb69 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: 9.1 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.1-beta
4
5 Machine: x86_64-unknown-linux-gnu
6 User: mlleinin@pulsar
7 Start Time: Tue Feb 21 01:13:52 2006
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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
17 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
18 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
19
20 CLSCF::init: total charge = 0
21
22 Starting from core Hamiltonian guess
23
24 Using symmetric orthogonalization.
25 n(basis): 4 0 2 1
26 Maximum orthogonalization residual = 1.91709
27 Minimum orthogonalization residual = 0.341238
28 docc = [ 3 0 1 1 ]
29 nbasis = 7
30
31 CLSCF::init: total charge = 0
32
33 Projecting guess wavefunction into the present basis set
34
35 SCF::compute: energy accuracy = 1.0000000e-06
36
37 nuclear repulsion energy = 9.2104861547
38
39 integral intermediate storage = 16350 bytes
40 integral cache = 7983202 bytes
41 Beginning iterations. Basis is STO-3G.
42 565 integrals
43 iter 1 energy = -74.6502873692 delta = 7.46840e-01
44 565 integrals
45 iter 2 energy = -74.9396377448 delta = 2.26644e-01
46 565 integrals
47 iter 3 energy = -74.9587707069 delta = 6.77230e-02
48 565 integrals
49 iter 4 energy = -74.9598296477 delta = 1.97077e-02
50 565 integrals
51 iter 5 energy = -74.9598805126 delta = 4.60729e-03
52 565 integrals
53 iter 6 energy = -74.9598807963 delta = 3.15131e-04
54 565 integrals
55 iter 7 energy = -74.9598807973 delta = 2.01451e-05
56
57 HOMO is 1 B2 = -0.387218
58 LUMO is 4 A1 = 0.598273
59
60 total scf energy = -74.9598807973
61
62 Projecting the guess density.
63
64 The number of electrons in the guess density = 10
65 Using symmetric orthogonalization.
66 n(basis): 14 2 9 5
67 Maximum orthogonalization residual = 4.47996
68 Minimum orthogonalization residual = 0.0185137
69 The number of electrons in the projected density = 9.99141
70
71 docc = [ 3 0 1 1 ]
72 nbasis = 30
73
74 Molecular formula H2O
75
76 MPQC options:
77 matrixkit = <ReplSCMatrixKit>
78 filename = ./methods_clks_kmlyp
79 restart_file = ./methods_clks_kmlyp.ckpt
80 restart = yes
81 checkpoint = no
82 savestate = no
83 do_energy = yes
84 do_gradient = yes
85 optimize = no
86 write_pdb = no
87 print_mole = yes
88 print_timings = yes
89
90 SCF::compute: energy accuracy = 1.0000000e-08
91
92 nuclear repulsion energy = 9.2104861547
93
94 integral intermediate storage = 131227 bytes
95 integral cache = 15861333 bytes
96 Beginning iterations. Basis is 6-311G**.
97 76145 integrals
98 Total integration points = 4009
99 Integrated electron density error = -0.000247973530
100 iter 1 energy = -75.9623159954 delta = 9.87174e-02
101 76172 integrals
102 Total integration points = 11317
103 Integrated electron density error = -0.000010405404
104 iter 2 energy = -76.2960938075 delta = 4.05896e-02
105 76171 integrals
106 Total integration points = 11317
107 Integrated electron density error = -0.000010465398
108 iter 3 energy = -76.3023581448 delta = 6.65304e-03
109 76172 integrals
110 Total integration points = 24503
111 Integrated electron density error = -0.000006139378
112 iter 4 energy = -76.3043026628 delta = 2.71135e-03
113 76171 integrals
114 Total integration points = 24503
115 Integrated electron density error = -0.000006158617
116 iter 5 energy = -76.3045197799 delta = 7.81358e-04
117 76172 integrals
118 Total integration points = 46071
119 Integrated electron density error = 0.000000584161
120 iter 6 energy = -76.3045287464 delta = 2.29369e-04
121 76171 integrals
122 Total integration points = 46071
123 Integrated electron density error = 0.000000584116
124 iter 7 energy = -76.3045289135 delta = 2.90665e-05
125 76172 integrals
126 Total integration points = 46071
127 Integrated electron density error = 0.000000584099
128 iter 8 energy = -76.3045289193 delta = 5.45199e-06
129 76171 integrals
130 Total integration points = 46071
131 Integrated electron density error = 0.000000584102
132 iter 9 energy = -76.3045289194 delta = 7.80845e-07
133 76172 integrals
134 Total integration points = 46071
135 Integrated electron density error = 0.000000584104
136 iter 10 energy = -76.3045289194 delta = 1.17152e-07
137 76172 integrals
138 Total integration points = 46071
139 Integrated electron density error = 0.000000584104
140 iter 11 energy = -76.3045289194 delta = 1.03810e-08
141
142 HOMO is 1 B2 = -0.413927
143 LUMO is 4 A1 = 0.070951
144
145 total scf energy = -76.3045289194
146
147 SCF::compute: gradient accuracy = 1.0000000e-06
148
149 Total integration points = 46071
150 Integrated electron density error = 0.000000583884
151 Total Gradient:
152 1 O -0.0000000000 0.0000000000 0.0004580726
153 2 H 0.0125671877 0.0000000000 -0.0002290363
154 3 H -0.0125671877 -0.0000000000 -0.0002290363
155
156 Value of the MolecularEnergy: -76.3045289194
157
158
159 Gradient of the MolecularEnergy:
160 1 -0.0000000000
161 2 0.0000000000
162 3 0.0004580726
163 4 0.0125671877
164 5 0.0000000000
165 6 -0.0002290363
166 7 -0.0125671877
167 8 -0.0000000000
168 9 -0.0002290363
169
170 Closed Shell Kohn-Sham (CLKS) Parameters:
171 Function Parameters:
172 value_accuracy = 6.446697e-10 (1.000000e-08) (computed)
173 gradient_accuracy = 6.446697e-08 (1.000000e-06) (computed)
174 hessian_accuracy = 0.000000e+00 (1.000000e-04)
175
176 Molecule:
177 Molecular formula: H2O
178 molecule<Molecule>: (
179 symmetry = c2v
180 unit = "angstrom"
181 { n atoms geometry }={
182 1 O [ 0.0000000000 0.0000000000 0.3700000000]
183 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
184 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
185 }
186 )
187 Atomic Masses:
188 15.99491 1.00783 1.00783
189
190 Electronic basis:
191 GaussianBasisSet:
192 nbasis = 30
193 nshell = 13
194 nprim = 24
195 name = "6-311G**"
196 SCF Parameters:
197 maxiter = 100
198 density_reset_frequency = 10
199 level_shift = 0.000000
200
201 CLSCF Parameters:
202 charge = 0.0000000000
203 ndocc = 5
204 docc = [ 3 0 1 1 ]
205
206 Functional:
207 Standard Density Functional: KMLYP
208 Sum of Functionals:
209 +0.5570000000000001 Hartree-Fock Exchange
210 +0.4430000000000000
211 Object of type SlaterXFunctional
212 +0.5520000000000000
213 Object of type VWN1LCFunctional
214 +0.4480000000000000
215 Object of type LYPCFunctional
216 Integrator:
217 RadialAngularIntegrator:
218 Pruned fine grid employed
219 CPU Wall
220mpqc: 11.62 11.68
221 calc: 11.55 11.62
222 compute gradient: 6.24 6.27
223 nuc rep: 0.00 0.00
224 one electron gradient: 0.01 0.01
225 overlap gradient: 0.00 0.00
226 two electron gradient: 6.23 6.26
227 grad: 6.23 6.26
228 integrate: 6.10 6.14
229 two-body: 0.07 0.07
230 contribution: 0.05 0.05
231 start thread: 0.05 0.05
232 stop thread: 0.00 0.00
233 setup: 0.02 0.02
234 vector: 5.31 5.34
235 density: 0.00 0.00
236 evals: 0.00 0.00
237 extrap: 0.02 0.01
238 fock: 5.22 5.27
239 accum: 0.00 0.00
240 init pmax: 0.00 0.00
241 integrate: 5.09 5.13
242 local data: 0.00 0.00
243 setup: 0.01 0.01
244 start thread: 0.09 0.09
245 stop thread: 0.00 0.00
246 sum: 0.00 0.00
247 symm: 0.00 0.01
248 input: 0.07 0.07
249 vector: 0.01 0.01
250 density: 0.00 0.00
251 evals: 0.00 0.00
252 extrap: 0.01 0.00
253 fock: 0.00 0.01
254 accum: 0.00 0.00
255 ao_gmat: 0.00 0.00
256 start thread: 0.00 0.00
257 stop thread: 0.00 0.00
258 init pmax: 0.00 0.00
259 local data: 0.00 0.00
260 setup: 0.00 0.00
261 sum: 0.00 0.00
262 symm: 0.00 0.00
263
264 End Time: Tue Feb 21 01:14:03 2006
265
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