source: ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/mp2h2o.out@ 1ca493a

Candidate_v1.7.0 stable
Last change on this file since 1ca493a was 398fcd, checked in by Frederik Heber <heber@…>, 9 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 10.7 KB
RevLine 
[398fcd]1 Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv.
2
3 MPQC: Massively Parallel Quantum Chemistry
4 Version 2.2.3-snapshot
5
6 Machine: x86_64-unknown-linux-gnu
7 User: cljanss@quad
8 Start Time: Thu Dec 16 12:10:45 2004
9
10 Using ProcMessageGrp for message passing (number of nodes = 1).
11 Using PthreadThreadGrp for threading (number of threads = 4).
12 Using ProcMemoryGrp for distributed shared memory.
13 Total number of processors = 4
14
15 Using IntegralV3 by default for molecular integrals evaluation
16
17 Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/atominfo.kv.
18 Molecule: setting point group to c2v
19 Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/cc-pvdz.kv.
20 Reading file /home/cljanss/mpqc-verify-tmp/mpqc.install.1/share/mpqc/2.2.3-snapshot/basis/sto-3g.kv.
21
22 CLSCF::init: total charge = 0
23
24 Starting from core Hamiltonian guess
25
26 Using symmetric orthogonalization.
27 n(basis): 4 0 1 2
28 Maximum orthogonalization residual = 1.94039
29 Minimum orthogonalization residual = 0.335627
30 docc = [ 3 0 1 1 ]
31 nbasis = 7
32
33 CLSCF::init: total charge = 0
34
35 Projecting guess wavefunction into the present basis set
36
37 SCF::compute: energy accuracy = 1.0000000e-06
38
39 integral intermediate storage = 68472 bytes
40 integral cache = 31931080 bytes
41 nuclear repulsion energy = 9.2914265473
42
43 565 integrals
44 iter 1 energy = -74.6442059283 delta = 7.46913e-01
45 565 integrals
46 iter 2 energy = -74.9411785471 delta = 2.32701e-01
47 565 integrals
48 iter 3 energy = -74.9598835707 delta = 6.74768e-02
49 565 integrals
50 iter 4 energy = -74.9608017389 delta = 1.82839e-02
51 565 integrals
52 iter 5 energy = -74.9608457808 delta = 4.27179e-03
53 565 integrals
54 iter 6 energy = -74.9608460189 delta = 2.87494e-04
55 565 integrals
56 iter 7 energy = -74.9608460194 delta = 1.50392e-05
57
58 HOMO is 1 B1 = -0.391179
59 LUMO is 4 A1 = 0.614055
60
61 total scf energy = -74.9608460194
62
63 Projecting the guess density.
64
65 The number of electrons in the guess density = 10
66 Using symmetric orthogonalization.
67 n(basis): 11 2 4 7
68 Maximum orthogonalization residual = 3.72313
69 Minimum orthogonalization residual = 0.0336016
70 The number of electrons in the projected density = 9.96
71
72 docc = [ 3 0 1 1 ]
73 nbasis = 24
74 MBPT2: auto-freezing 1 core orbitals
75
76 Molecular formula H2O
77
78 MPQC options:
79 matrixkit = <ReplSCMatrixKit>
80 filename = input_mp2h2o
81 restart_file = input_mp2h2o.ckpt
82 restart = no
83 checkpoint = no
84 savestate = no
85 do_energy = yes
86 do_gradient = no
87 optimize = no
88 write_pdb = no
89 print_mole = yes
90 print_timings = yes
91
92 Entered memgrp based MP2 routine
93 nproc = 1
94 Memory available per node: 32000000 Bytes
95 Static memory used per node: 6528 Bytes
96 Total memory used per node: 187216 Bytes
97 Memory required for one pass: 187216 Bytes
98 Minimum memory required: 59920 Bytes
99 Batch size: 4
100 npass rest nbasis nshell nfuncmax
101 1 0 24 11 5
102 nocc nvir nfzc nfzv
103 5 19 1 0
104
105 SCF::compute: energy accuracy = 1.0000000e-08
106
107 integral intermediate storage = 533928 bytes
108 integral cache = 31461272 bytes
109 nuclear repulsion energy = 9.2914265473
110
111 31972 integrals
112 iter 1 energy = -75.8503496472 delta = 1.74984e-01
113 31972 integrals
114 iter 2 energy = -76.0055105154 delta = 3.82513e-02
115 31972 integrals
116 iter 3 energy = -76.0223842734 delta = 1.36626e-02
117 31972 integrals
118 iter 4 energy = -76.0266339668 delta = 4.86921e-03
119 31972 integrals
120 iter 5 energy = -76.0270157560 delta = 1.99984e-03
121 31972 integrals
122 iter 6 energy = -76.0270275044 delta = 3.85947e-04
123 31972 integrals
124 iter 7 energy = -76.0270276920 delta = 3.87047e-05
125 31972 integrals
126 iter 8 energy = -76.0270277099 delta = 1.19426e-05
127 31972 integrals
128 iter 9 energy = -76.0270277116 delta = 4.33708e-06
129 31972 integrals
130 iter 10 energy = -76.0270277116 delta = 7.65241e-07
131 31972 integrals
132 iter 11 energy = -76.0270277116 delta = 9.90937e-08
133 31972 integrals
134 iter 12 energy = -76.0270277116 delta = 2.28152e-08
135
136 HOMO is 1 B1 = -0.493537
137 LUMO is 4 A1 = 0.187487
138
139 total scf energy = -76.0270277116
140
141 Memory used for integral intermediates: 533928 Bytes
142 Memory used for integral storage: 7819714 Bytes
143 Size of global distributed array: 92160 Bytes
144 Beginning pass 1
145 Begin loop over shells (erep, 1.+2. q.t.)
146 working on shell pair ( 0 0), 6.2% complete
147 working on shell pair ( 2 1), 12.5% complete
148 working on shell pair ( 3 2), 18.8% complete
149 working on shell pair ( 4 2), 25.0% complete
150 working on shell pair ( 5 1), 31.2% complete
151 working on shell pair ( 5 5), 37.5% complete
152 working on shell pair ( 6 3), 43.8% complete
153 working on shell pair ( 7 0), 50.0% complete
154 working on shell pair ( 7 4), 56.2% complete
155 working on shell pair ( 8 0), 62.5% complete
156 working on shell pair ( 8 4), 68.8% complete
157 working on shell pair ( 8 8), 75.0% complete
158 working on shell pair ( 9 3), 81.2% complete
159 working on shell pair ( 9 7), 87.5% complete
160 working on shell pair ( 10 1), 93.8% complete
161 working on shell pair ( 10 5), 100.0% complete
162 working on shell pair ( 10 9), 106.2% complete
163 End of loop over shells
164 Begin third q.t.
165 End of third q.t.
166 Begin fourth q.t.
167 End of fourth q.t.
168
169 Largest first order coefficients (unique):
170 1 -0.04706000 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
171 2 -0.03302648 3 A1 3 A1 -> 6 A1 6 A1 (+-+-)
172 3 -0.02991689 1 B2 1 B2 -> 3 B2 3 B2 (+-+-)
173 4 -0.02943706 1 B1 3 A1 -> 2 B1 6 A1 (+-+-)
174 5 -0.02518844 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
175 6 -0.02456297 1 B1 3 A1 -> 2 B1 6 A1 (++++)
176 7 -0.02372933 1 B2 1 B2 -> 5 A1 5 A1 (+-+-)
177 8 0.02319088 1 B1 1 B2 -> 2 B1 4 B2 (+-+-)
178 9 -0.02254798 1 B1 1 B2 -> 2 B1 2 B2 (+-+-)
179 10 -0.02168105 3 A1 3 A1 -> 3 B2 3 B2 (+-+-)
180
181 RHF energy [au]: -76.027027711611
182 MP2 correlation energy [au]: -0.200804879172
183 MP2 energy [au]: -76.227832590783
184
185 Value of the MolecularEnergy: -76.2278325908
186
187 MBPT2:
188 Function Parameters:
189 value_accuracy = 9.249604e-07 (1.000000e-06) (computed)
190 gradient_accuracy = 0.000000e+00 (1.000000e-06)
191 hessian_accuracy = 0.000000e+00 (1.000000e-04)
192
193 Molecule:
194 Molecular formula: H2O
195 molecule<Molecule>: (
196 symmetry = c2v
197 symmetry_frame = [
198 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
199 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
200 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
201 unit = "angstrom"
202 { n atoms geometry }={
203 1 O [ -0.0641272226 0.0000000000 0.0000000000]
204 2 H [ 0.5088727774 -0.0000000000 0.7540000000]
205 3 H [ 0.5088727774 -0.0000000000 -0.7540000000]
206 }
207 )
208 Atomic Masses:
209 15.99491 1.00783 1.00783
210
211 GaussianBasisSet:
212 nbasis = 24
213 nshell = 11
214 nprim = 24
215 name = "cc-pVDZ"
216 Reference Wavefunction:
217 Function Parameters:
218 value_accuracy = 9.249604e-09 (1.000000e-08) (computed)
219 gradient_accuracy = 0.000000e+00 (1.000000e-06)
220 hessian_accuracy = 0.000000e+00 (1.000000e-04)
221
222 Molecule:
223 Molecular formula: H2O
224 molecule<Molecule>: (
225 symmetry = c2v
226 symmetry_frame = [
227 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
228 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
229 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
230 unit = "angstrom"
231 { n atoms geometry }={
232 1 O [ -0.0641272226 0.0000000000 0.0000000000]
233 2 H [ 0.5088727774 -0.0000000000 0.7540000000]
234 3 H [ 0.5088727774 -0.0000000000 -0.7540000000]
235 }
236 )
237 Atomic Masses:
238 15.99491 1.00783 1.00783
239
240 GaussianBasisSet:
241 nbasis = 24
242 nshell = 11
243 nprim = 24
244 name = "cc-pVDZ"
245 SCF Parameters:
246 maxiter = 40
247 density_reset_frequency = 10
248 level_shift = 0.000000
249
250 CLSCF Parameters:
251 charge = 0
252 ndocc = 5
253 docc = [ 3 0 1 1 ]
254
255
256 The following keywords in "input_mp2h2o.in" were ignored:
257 mpqc:mole:total_charge
258
259 CPU Wall
260mpqc: 0.23 0.29
261 calc: 0.14 0.20
262 mp2-mem: 0.14 0.20
263 mp2 passes: 0.03 0.03
264 3. q.t.: 0.00 0.00
265 4. q.t.: 0.00 0.00
266 compute ecorr: 0.00 0.00
267 divide (ia|jb)'s: 0.00 0.00
268 erep+1.qt+2.qt: 0.02 0.03
269 vector: 0.08 0.13
270 density: 0.00 0.00
271 evals: 0.00 0.00
272 extrap: 0.01 0.01
273 fock: 0.04 0.09
274 accum: 0.00 0.00
275 ao_gmat: 0.01 0.06
276 start thread: 0.01 0.04
277 stop thread: 0.00 0.02
278 init pmax: 0.00 0.00
279 local data: 0.00 0.00
280 setup: 0.01 0.01
281 sum: 0.00 0.00
282 symm: 0.01 0.01
283 input: 0.08 0.09
284 vector: 0.02 0.02
285 density: 0.00 0.00
286 evals: 0.00 0.00
287 extrap: 0.00 0.00
288 fock: 0.01 0.01
289 accum: 0.00 0.00
290 ao_gmat: 0.00 0.00
291 start thread: 0.00 0.00
292 stop thread: 0.00 0.00
293 init pmax: 0.00 0.00
294 local data: 0.00 0.00
295 setup: 0.00 0.00
296 sum: 0.00 0.00
297 symm: 0.00 0.00
298
299 End Time: Thu Dec 16 12:10:45 2004
300
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