source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_clkskmlyp.out

Candidate_v1.6.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 6.6 KB
RevLine 
[0b990d]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 01:10:45 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/sto-3g.kv.
18
19 CLSCF::init: total charge = 0
20
21 Starting from core Hamiltonian guess
22
23 Using symmetric orthogonalization.
24 n(basis): 4 0 2 1
25 Maximum orthogonalization residual = 1.9104
26 Minimum orthogonalization residual = 0.344888
27 docc = [ 3 0 1 1 ]
28 nbasis = 7
29
30 Molecular formula H2O
31
32 The following keywords in "./ckpt_clkskmlyp.in" were ignored:
33 mpqc:mole:reference
34
35 MPQC options:
36 matrixkit = <ReplSCMatrixKit>
37 filename = ./ckpt_clkskmlyp
38 restart_file = ./ckpt_clkskmlyp.ckpt
39 restart = no
40 checkpoint = yes
41 savestate = yes
42 do_energy = yes
43 do_gradient = yes
44 optimize = no
45 write_pdb = no
46 print_mole = yes
47 print_timings = yes
48
49 SCF::compute: energy accuracy = 1.0000000e-08
50
51 nuclear repulsion energy = 9.1571164826
52
53 integral intermediate storage = 16350 bytes
54 integral cache = 15983202 bytes
55 Beginning iterations. Basis is STO-3G.
56 565 integrals
57 Total integration points = 4009
58 Integrated electron density error = 0.000223581688
59 iter 1 energy = -74.9023650493 delta = 7.47315e-01
60 565 integrals
61 Total integration points = 4009
62 Integrated electron density error = 0.000132726957
63 iter 2 energy = -75.1787862363 delta = 2.79838e-01
64 565 integrals
65 Total integration points = 11317
66 Integrated electron density error = 0.000020984902
67 iter 3 energy = -75.1908759586 delta = 5.02356e-02
68 565 integrals
69 Total integration points = 11317
70 Integrated electron density error = 0.000020565652
71 iter 4 energy = -75.1919047248 delta = 1.79132e-02
72 565 integrals
73 Total integration points = 24503
74 Integrated electron density error = -0.000001906137
75 iter 5 energy = -75.1919272121 delta = 2.94185e-03
76 565 integrals
77 Total integration points = 24503
78 Integrated electron density error = -0.000001911108
79 iter 6 energy = -75.1919280847 delta = 6.56668e-04
80 565 integrals
81 Total integration points = 46071
82 Integrated electron density error = 0.000001552076
83 iter 7 energy = -75.1919264055 delta = 4.06621e-06
84 565 integrals
85 Total integration points = 46071
86 Integrated electron density error = 0.000001552075
87 iter 8 energy = -75.1919264055 delta = 1.11380e-07
88 565 integrals
89 Total integration points = 46071
90 Integrated electron density error = 0.000001552076
91 iter 9 energy = -75.1919264055 delta = 5.92846e-07
92
93 HOMO is 1 B2 = -0.272916
94 LUMO is 4 A1 = 0.435364
95 SCF::compute_vector() Temporary checkpoint file failed to delete.
96
97 total scf energy = -75.1919264055
98
99 SCF::compute: gradient accuracy = 1.0000000e-06
100
101 Total integration points = 46071
102 Integrated electron density error = 0.000001552239
103 Total Gradient:
104 1 O -0.0000000000 0.0000000000 -0.0834605069
105 2 H -0.0193618998 -0.0000000000 0.0417302534
106 3 H 0.0193618998 0.0000000000 0.0417302534
107
108 Value of the MolecularEnergy: -75.1919264055
109
110
111 Gradient of the MolecularEnergy:
112 1 -0.0000000000
113 2 0.0000000000
114 3 -0.0834605069
115 4 -0.0193618998
116 5 -0.0000000000
117 6 0.0417302534
118 7 0.0193618998
119 8 0.0000000000
120 9 0.0417302534
121
122 Closed Shell Kohn-Sham (CLKS) Parameters:
123 Function Parameters:
124 value_accuracy = 1.185898e-09 (1.000000e-08) (computed)
125 gradient_accuracy = 1.185898e-07 (1.000000e-06) (computed)
126 hessian_accuracy = 0.000000e+00 (1.000000e-04)
127
128 Molecule:
129 Molecular formula: H2O
130 molecule<Molecule>: (
131 symmetry = c2v
132 unit = "angstrom"
133 { n atoms geometry }={
134 1 O [ 0.0000000000 0.0000000000 0.3693729400]
135 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
136 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
137 }
138 )
139 Atomic Masses:
140 15.99491 1.00783 1.00783
141
142 Electronic basis:
143 GaussianBasisSet:
144 nbasis = 7
145 nshell = 4
146 nprim = 12
147 name = "STO-3G"
148 SCF Parameters:
149 maxiter = 100
150 density_reset_frequency = 10
151 level_shift = 0.000000
152
153 CLSCF Parameters:
154 charge = 0.0000000000
155 ndocc = 5
156 docc = [ 3 0 1 1 ]
157
158 Functional:
159 Standard Density Functional: KMLYP
160 Sum of Functionals:
161 +0.5570000000000001 Hartree-Fock Exchange
162 +0.4430000000000000
163 Object of type SlaterXFunctional
164 +0.5520000000000000
165 Object of type VWN1LCFunctional
166 +0.4480000000000000
167 Object of type LYPCFunctional
168 Integrator:
169 RadialAngularIntegrator:
170 Pruned fine grid employed
171 CPU Wall
172mpqc: 1.91 1.93
173 calc: 1.87 1.90
174 compute gradient: 0.72 0.75
175 nuc rep: 0.00 0.00
176 one electron gradient: 0.00 0.00
177 overlap gradient: 0.00 0.00
178 two electron gradient: 0.72 0.74
179 grad: 0.72 0.74
180 integrate: 0.68 0.71
181 two-body: 0.01 0.01
182 contribution: 0.00 0.00
183 start thread: 0.00 0.00
184 stop thread: 0.00 0.00
185 setup: 0.00 0.00
186 vector: 1.15 1.16
187 density: 0.00 0.00
188 evals: 0.00 0.00
189 extrap: 0.00 0.00
190 fock: 1.10 1.11
191 accum: 0.00 0.00
192 init pmax: 0.00 0.00
193 integrate: 1.10 1.09
194 local data: 0.00 0.00
195 setup: 0.00 0.00
196 start thread: 0.00 0.00
197 stop thread: 0.00 0.00
198 sum: 0.00 0.00
199 symm: 0.00 0.00
200 input: 0.03 0.03
201
202 End Time: Tue Feb 21 01:10:47 2006
203
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