source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mbpt_mp2mem_dyn.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: 11.8 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@brio
7 Start Time: Thu Jul 7 20:51:08 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using ProcThreadGrp 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 /usr/local/mpqc/2.3.0-alpha/share/atominfo.kv.
17 Reading file /usr/local/mpqc/2.3.0-alpha/share/basis/3-21g.kv.
18
19 CLSCF::init: total charge = 0
20
21 Starting from core Hamiltonian guess
22
23 Using symmetric orthogonalization.
24 n(basis): 7 4 0 2 0 2 7 4
25 Maximum orthogonalization residual = 3.24125
26 Minimum orthogonalization residual = 0.0547209
27 docc = [ 3 1 0 0 0 1 2 1 ]
28 nbasis = 26
29
30 Molecular formula C2H4
31
32 MPQC options:
33 matrixkit = <ReplSCMatrixKit>
34 filename = mbpt_mp2mem_dyn
35 restart_file = mbpt_mp2mem_dyn.ckpt
36 restart = no
37 checkpoint = yes
38 savestate = no
39 do_energy = yes
40 do_gradient = yes
41 optimize = no
42 write_pdb = no
43 print_mole = yes
44 print_timings = yes
45
46 Entered memgrp based MP2 routine
47 nproc = 1
48 Memory available per node: 16000000 Bytes
49 Static memory used per node: 15824 Bytes
50 Total memory used per node: 301552 Bytes
51 Memory required for one pass: 301552 Bytes
52 Minimum memory required: 67552 Bytes
53 Batch size: 6
54 Using dynamic load balancing.
55 npass rest nbasis nshell nfuncmax
56 1 0 26 14 4
57 nocc nvir nfzc nfzv
58 8 18 2 2
59
60 SCF::compute: energy accuracy = 1.0000000e-08
61
62 nuclear repulsion energy = 26.3555332531
63
64 integral intermediate storage = 39921 bytes
65 integral cache = 15954463 bytes
66 21556 integrals
67 iter 1 energy = -76.8243749043 delta = 1.79716e-01
68 22939 integrals
69 iter 2 energy = -77.3365579427 delta = 6.02281e-02
70 21920 integrals
71 iter 3 energy = -77.3520793275 delta = 1.29418e-02
72 23332 integrals
73 iter 4 energy = -77.3534382711 delta = 3.38740e-03
74 22096 integrals
75 iter 5 energy = -77.3535159962 delta = 1.09708e-03
76 23565 integrals
77 iter 6 energy = -77.3535183440 delta = 1.78527e-04
78 23797 integrals
79 iter 7 energy = -77.3535183577 delta = 9.39277e-06
80 21928 integrals
81 iter 8 energy = -77.3535183571 delta = 2.70518e-06
82 24144 integrals
83 iter 9 energy = -77.3535183581 delta = 3.21725e-07
84 24269 integrals
85 iter 10 energy = -77.3535183581 delta = 1.52249e-08
86
87 HOMO is 1 B1u = -0.270241
88 LUMO is 1 B3g = 0.056498
89
90 total scf energy = -77.3535183581
91
92 Memory used for integral intermediates: 105355 Bytes
93 Memory used for integral storage: 15593093 Bytes
94 Size of global distributed array: 259584 Bytes
95 Beginning pass 1
96 Begin loop over shells (erep, 1.+2. q.t.)
97 working on shell pair ( 0 0), 0.000% complete (0 of 105)
98 working on shell pair ( 4 1), 10.476% complete (11 of 105)
99 working on shell pair ( 6 1), 20.952% complete (22 of 105)
100 working on shell pair ( 7 5), 31.429% complete (33 of 105)
101 working on shell pair ( 8 8), 41.905% complete (44 of 105)
102 working on shell pair ( 10 0), 52.381% complete (55 of 105)
103 working on shell pair ( 11 0), 62.857% complete (66 of 105)
104 working on shell pair ( 11 11), 73.333% complete (77 of 105)
105 working on shell pair ( 12 10), 83.810% complete (88 of 105)
106 working on shell pair ( 13 8), 94.286% complete (99 of 105)
107 End of loop over shells
108 Begin third q.t.
109 End of third q.t.
110 Begin fourth q.t.
111 End of fourth q.t.
112 Begin third and fourth q.b.t.
113 working on shell pair ( 0 0), 0.000% complete (0 of 105)
114 working on shell pair ( 4 1), 10.476% complete (11 of 105)
115 working on shell pair ( 6 1), 20.952% complete (22 of 105)
116 working on shell pair ( 7 5), 31.429% complete (33 of 105)
117 working on shell pair ( 8 8), 41.905% complete (44 of 105)
118 working on shell pair ( 10 0), 52.381% complete (55 of 105)
119 working on shell pair ( 11 0), 62.857% complete (66 of 105)
120 working on shell pair ( 11 11), 73.333% complete (77 of 105)
121 working on shell pair ( 12 10), 83.810% complete (88 of 105)
122 working on shell pair ( 13 8), 94.286% complete (99 of 105)
123 End of third and fourth q.b.t.
124 Done with pass 1
125
126 Largest first order coefficients (unique):
127 1 -0.22717887 1 B1u 1 B1u -> 1 B3g 1 B3g (+-+-)
128 2 0.09715165 1 B1u 3 Ag -> 1 B3g 3 B2u (+-+-)
129 3 -0.08412658 1 B1u 3 Ag -> 3 B2u 1 B3g (++++)
130 4 -0.07309950 3 Ag 3 Ag -> 3 B2u 3 B2u (+-+-)
131 5 0.05129496 1 B1u 3 Ag -> 1 B3g 4 B2u (+-+-)
132 6 -0.04576683 1 B1u 3 Ag -> 4 B2u 1 B3g (++++)
133 7 -0.03475816 3 Ag 3 Ag -> 4 B2u 3 B2u (+-+-)
134 8 0.03251121 1 B1u 2 Ag -> 1 B3g 3 B2u (+-+-)
135 9 -0.03019890 1 B1u 1 B1u -> 3 B2u 3 B2u (+-+-)
136 10 -0.02875342 1 B1u 1 B1u -> 2 B3g 1 B3g (+-+-)
137
138 RHF energy [au]: -77.353518358080
139 MP2 correlation energy [au]: -0.230277727096
140 MP2 energy [au]: -77.583796085177
141
142 D1(MP2) = 0.04445817
143 S2 matrix 1-norm = 0.04445817
144 S2 matrix inf-norm = 0.04445817
145 S2 diagnostic = 0.01482911
146
147 Largest S2 values (unique determinants):
148 1 0.04445817 1 B1u -> 2 B1u
149 2 0.02210447 3 Ag -> 6 Ag
150 3 0.00701996 1 B1g -> 4 B1g
151 4 -0.00630871 2 Ag -> 4 Ag
152 5 -0.00451992 2 B2u -> 4 B2u
153 6 -0.00391519 1 B1g -> 2 B1g
154 7 -0.00384041 1 B3u -> 4 B3u
155 8 -0.00340176 3 Ag -> 5 Ag
156 9 -0.00274812 1 B1g -> 3 B1g
157 10 -0.00236470 1 B3u -> 2 B3u
158
159 D2(MP1) = 0.27372881
160
161 CPHF: iter = 1 rms(P) = 0.0021886215 eps = 0.0000000100
162 CPHF: iter = 2 rms(P) = 0.0001693587 eps = 0.0000000100
163 CPHF: iter = 3 rms(P) = 0.0000172992 eps = 0.0000000100
164 CPHF: iter = 4 rms(P) = 0.0000011034 eps = 0.0000000100
165 CPHF: iter = 5 rms(P) = 0.0000000632 eps = 0.0000000100
166 CPHF: iter = 6 rms(P) = 0.0000000046 eps = 0.0000000100
167
168 Total MP2 gradient [au]:
169 1 C 0.0000000000 0.0656454264 0.0000000000
170 2 C -0.0000000000 -0.0656454264 0.0000000000
171 3 H 0.0044631899 0.0316602126 0.0000000000
172 4 H -0.0044631899 -0.0316602126 0.0000000000
173 5 H 0.0044631899 -0.0316602126 0.0000000000
174 6 H -0.0044631899 0.0316602126 0.0000000000
175
176 Value of the MolecularEnergy: -77.5837960852
177
178
179 Gradient of the MolecularEnergy:
180 1 0.0000000000
181 2 0.0656454264
182 3 0.0000000000
183 4 -0.0000000000
184 5 -0.0656454264
185 6 0.0000000000
186 7 0.0044631899
187 8 0.0316602126
188 9 0.0000000000
189 10 -0.0044631899
190 11 -0.0316602126
191 12 0.0000000000
192 13 0.0044631899
193 14 -0.0316602126
194 15 0.0000000000
195 16 -0.0044631899
196 17 0.0316602126
197 18 0.0000000000
198
199 MBPT2:
200 Function Parameters:
201 value_accuracy = 5.782633e-07 (1.000000e-06) (computed)
202 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
203 hessian_accuracy = 0.000000e+00 (1.000000e-04)
204
205 Molecule:
206 Molecular formula: C2H4
207 molecule<Molecule>: (
208 symmetry = d2h
209 unit = "angstrom"
210 { n atoms geometry }={
211 1 C [ -0.0000000000 1.0094000000 0.0000000000]
212 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
213 3 H [ 0.9174000000 1.6662000000 0.0000000000]
214 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
215 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
216 6 H [ -0.9174000000 1.6662000000 0.0000000000]
217 }
218 )
219 Atomic Masses:
220 12.00000 12.00000 1.00783 1.00783 1.00783
221 1.00783
222
223 Electronic basis:
224 GaussianBasisSet:
225 nbasis = 26
226 nshell = 14
227 nprim = 24
228 name = "3-21G"
229 Reference Wavefunction:
230 Function Parameters:
231 value_accuracy = 5.782633e-09 (1.000000e-08) (computed)
232 gradient_accuracy = 0.000000e+00 (1.000000e-06)
233 hessian_accuracy = 0.000000e+00 (1.000000e-04)
234
235 Molecule:
236 Molecular formula: C2H4
237 molecule<Molecule>: (
238 symmetry = d2h
239 unit = "angstrom"
240 { n atoms geometry }={
241 1 C [ -0.0000000000 1.0094000000 0.0000000000]
242 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
243 3 H [ 0.9174000000 1.6662000000 0.0000000000]
244 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
245 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
246 6 H [ -0.9174000000 1.6662000000 0.0000000000]
247 }
248 )
249 Atomic Masses:
250 12.00000 12.00000 1.00783 1.00783 1.00783
251 1.00783
252
253 Electronic basis:
254 GaussianBasisSet:
255 nbasis = 26
256 nshell = 14
257 nprim = 24
258 name = "3-21G"
259 SCF Parameters:
260 maxiter = 40
261 density_reset_frequency = 10
262 level_shift = 0.000000
263
264 CLSCF Parameters:
265 charge = 0.0000000000
266 ndocc = 8
267 docc = [ 3 1 0 0 0 1 2 1 ]
268
269
270 CPU Wall
271mpqc: 0.97 0.97
272 calc: 0.90 0.90
273 mp2-mem: 0.90 0.90
274 Laj: 0.03 0.03
275 make_gmat for Laj: 0.02 0.02
276 gmat: 0.02 0.02
277 Pab and Wab: 0.00 0.00
278 Pkj and Wkj: 0.01 0.01
279 make_gmat for Wkj: 0.01 0.01
280 gmat: 0.01 0.01
281 cphf: 0.06 0.06
282 gmat: 0.05 0.06
283 hcore contrib.: 0.02 0.02
284 mp2 passes: 0.43 0.43
285 1. q.b.t.: 0.00 0.00
286 2. q.b.t.: 0.00 0.00
287 3. q.t.: 0.01 0.01
288 3.qbt+4.qbt+non-sep contrib.: 0.25 0.25
289 4. q.t.: 0.01 0.01
290 Pab and Wab: 0.00 0.00
291 Pkj and Wkj: 0.00 0.00
292 Waj and Laj: 0.00 0.00
293 compute ecorr: 0.00 0.00
294 divide (ia|jb)'s: 0.00 0.00
295 erep+1.qt+2.qt: 0.15 0.15
296 overlap contrib.: 0.01 0.00
297 sep 2PDM contrib.: 0.17 0.17
298 vector: 0.14 0.14
299 density: 0.00 0.00
300 evals: 0.01 0.01
301 extrap: 0.01 0.01
302 fock: 0.11 0.11
303 accum: 0.00 0.00
304 ao_gmat: 0.05 0.06
305 start thread: 0.05 0.06
306 stop thread: 0.00 0.00
307 init pmax: 0.00 0.00
308 local data: 0.00 0.00
309 setup: 0.02 0.02
310 sum: 0.00 0.00
311 symm: 0.03 0.03
312 input: 0.07 0.07
313
314 End Time: Thu Jul 7 20:51:09 2005
315
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