source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_1clkskmlyp.out

Candidate_v1.7.1 stable v1.7.1
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: 5.9 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 01:10:37 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
18 Restored <CLKS> from ckpt_0clkskmlyp.wfn
19
20 Molecular formula H2O
21
22 MPQC options:
23 matrixkit = <ReplSCMatrixKit>
24 filename = ./ckpt_1clkskmlyp
25 restart_file = ckpt_0clkskmlyp.wfn
26 restart = yes
27 checkpoint = yes
28 savestate = yes
29 do_energy = yes
30 do_gradient = yes
31 optimize = no
32 write_pdb = no
33 print_mole = yes
34 print_timings = yes
35
36 Value of the MolecularEnergy: -75.1919264055
37
38
39 SCF::compute: energy accuracy = 1.0000000e-08
40
41 nuclear repulsion energy = 9.1571164826
42
43 integral intermediate storage = 16350 bytes
44 integral cache = 15983202 bytes
45 Beginning iterations. Basis is STO-3G.
46 565 integrals
47 Total integration points = 4009
48 Integrated electron density error = 0.000131534210
49 iter 1 energy = -75.1919858542 delta = 7.73672e-01
50 565 integrals
51 Total integration points = 46071
52 Integrated electron density error = 0.000001552078
53 iter 2 energy = -75.1919264029 delta = 2.44037e-05
54 565 integrals
55 Total integration points = 46071
56 Integrated electron density error = 0.000001552079
57 iter 3 energy = -75.1919264050 delta = 1.32953e-05
58 565 integrals
59 Total integration points = 46071
60 Integrated electron density error = 0.000001552079
61 iter 4 energy = -75.1919264052 delta = 3.27004e-06
62 565 integrals
63 Total integration points = 46071
64 Integrated electron density error = 0.000001552079
65 iter 5 energy = -75.1919264054 delta = 2.98428e-06
66 565 integrals
67 Total integration points = 46071
68 Integrated electron density error = 0.000001552075
69 iter 6 energy = -75.1919264055 delta = 2.29782e-06
70 565 integrals
71 Total integration points = 46071
72 Integrated electron density error = 0.000001552076
73 iter 7 energy = -75.1919264055 delta = 2.63520e-06
74
75 HOMO is 1 B2 = -0.272916
76 LUMO is 4 A1 = 0.435364
77 SCF::compute_vector() Temporary checkpoint file failed to delete.
78
79 total scf energy = -75.1919264055
80
81 SCF::compute: gradient accuracy = 1.0000000e-06
82
83 Total integration points = 46071
84 Integrated electron density error = 0.000001552238
85 Total Gradient:
86 1 O -0.0000000000 0.0000000000 -0.0834605068
87 2 H -0.0193618998 -0.0000000000 0.0417302534
88 3 H 0.0193618998 0.0000000000 0.0417302534
89
90 Gradient of the MolecularEnergy:
91 1 -0.0000000000
92 2 0.0000000000
93 3 -0.0834605068
94 4 -0.0193618998
95 5 -0.0000000000
96 6 0.0417302534
97 7 0.0193618998
98 8 0.0000000000
99 9 0.0417302534
100
101 Closed Shell Kohn-Sham (CLKS) Parameters:
102 Function Parameters:
103 value_accuracy = 6.920274e-13 (1.000000e-08) (computed)
104 gradient_accuracy = 6.920274e-11 (1.000000e-06) (computed)
105 hessian_accuracy = 0.000000e+00 (1.000000e-04)
106
107 Molecule:
108 Molecular formula: H2O
109 molecule<Molecule>: (
110 symmetry = c2v
111 unit = "angstrom"
112 { n atoms geometry }={
113 1 O [ 0.0000000000 0.0000000000 0.3693729400]
114 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
115 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
116 }
117 )
118 Atomic Masses:
119 15.99491 1.00783 1.00783
120
121 Electronic basis:
122 GaussianBasisSet:
123 nbasis = 7
124 nshell = 4
125 nprim = 12
126 name = "STO-3G"
127 SCF Parameters:
128 maxiter = 100
129 density_reset_frequency = 10
130 level_shift = 0.000000
131
132 CLSCF Parameters:
133 charge = 0.0000000000
134 ndocc = 5
135 docc = [ 3 0 1 1 ]
136
137 Functional:
138 Standard Density Functional: KMLYP
139 Sum of Functionals:
140 +0.5570000000000001 Hartree-Fock Exchange
141 +0.4430000000000000
142 Object of type SlaterXFunctional
143 +0.5520000000000000
144 Object of type VWN1LCFunctional
145 +0.4480000000000000
146 Object of type LYPCFunctional
147 Integrator:
148 RadialAngularIntegrator:
149 Pruned fine grid employed
150 CPU Wall
151mpqc: 2.21 2.24
152 calc: 2.19 2.22
153 compute gradient: 0.73 0.74
154 nuc rep: 0.00 0.00
155 one electron gradient: 0.00 0.00
156 overlap gradient: 0.00 0.00
157 two electron gradient: 0.72 0.74
158 grad: 0.72 0.74
159 integrate: 0.69 0.70
160 two-body: 0.00 0.01
161 contribution: 0.00 0.00
162 start thread: 0.00 0.00
163 stop thread: 0.00 0.00
164 setup: 0.00 0.00
165 vector: 1.46 1.47
166 density: 0.00 0.00
167 evals: 0.00 0.00
168 extrap: 0.01 0.00
169 fock: 1.41 1.43
170 accum: 0.00 0.00
171 init pmax: 0.00 0.00
172 integrate: 1.40 1.41
173 local data: 0.00 0.00
174 setup: 0.00 0.00
175 start thread: 0.00 0.00
176 stop thread: 0.00 0.00
177 sum: 0.00 0.00
178 symm: 0.00 0.00
179 input: 0.02 0.02
180
181 End Time: Tue Feb 21 01:10:39 2006
182
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