source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mbpt_mp2mem.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: 11.6 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 20:52:02 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 4).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 4
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
35 restart_file = mbpt_mp2mem.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: 361456 Bytes
51 Memory required for one pass: 361456 Bytes
52 Minimum memory required: 77536 Bytes
53 Batch size: 6
54 npass rest nbasis nshell nfuncmax
55 1 0 26 14 4
56 nocc nvir nfzc nfzv
57 8 18 2 2
58
59 SCF::compute: energy accuracy = 1.0000000e-08
60
61 nuclear repulsion energy = 26.3555332531
62
63 integral intermediate storage = 159684 bytes
64 integral cache = 15834700 bytes
65 21556 integrals
66 iter 1 energy = -76.8243749043 delta = 1.79716e-01
67 22939 integrals
68 iter 2 energy = -77.3365579427 delta = 6.02281e-02
69 21920 integrals
70 iter 3 energy = -77.3520793275 delta = 1.29418e-02
71 23332 integrals
72 iter 4 energy = -77.3534382711 delta = 3.38740e-03
73 22096 integrals
74 iter 5 energy = -77.3535159962 delta = 1.09708e-03
75 23565 integrals
76 iter 6 energy = -77.3535183440 delta = 1.78527e-04
77 23797 integrals
78 iter 7 energy = -77.3535183577 delta = 9.39277e-06
79 21928 integrals
80 iter 8 energy = -77.3535183571 delta = 2.70518e-06
81 24144 integrals
82 iter 9 energy = -77.3535183581 delta = 3.21725e-07
83 24269 integrals
84 iter 10 energy = -77.3535183581 delta = 1.52249e-08
85
86 HOMO is 1 B1u = -0.270241
87 LUMO is 1 B3g = 0.056498
88
89 total scf energy = -77.3535183581
90
91 Memory used for integral intermediates: 421420 Bytes
92 Memory used for integral storage: 3804281 Bytes
93 Size of global distributed array: 259584 Bytes
94 Beginning pass 1
95 Begin loop over shells (erep, 1.+2. q.t.)
96 working on shell pair ( 0 0), 0.000% complete (0 of 26)
97 working on shell pair ( 4 2), 11.538% complete (3 of 26)
98 working on shell pair ( 6 3), 23.077% complete (6 of 26)
99 working on shell pair ( 8 0), 34.615% complete (9 of 26)
100 working on shell pair ( 9 3), 46.154% complete (12 of 26)
101 working on shell pair ( 10 5), 57.692% complete (15 of 26)
102 working on shell pair ( 11 6), 69.231% complete (18 of 26)
103 working on shell pair ( 12 6), 80.769% complete (21 of 26)
104 working on shell pair ( 13 5), 92.308% complete (24 of 26)
105 End of loop over shells
106 Begin third q.t.
107 End of third q.t.
108 Begin fourth q.t.
109 End of fourth q.t.
110 Begin third and fourth q.b.t.
111 working on shell pair ( 0 0), 0.000% complete (0 of 26)
112 working on shell pair ( 4 2), 11.538% complete (3 of 26)
113 working on shell pair ( 6 3), 23.077% complete (6 of 26)
114 working on shell pair ( 8 0), 34.615% complete (9 of 26)
115 working on shell pair ( 9 3), 46.154% complete (12 of 26)
116 working on shell pair ( 10 5), 57.692% complete (15 of 26)
117 working on shell pair ( 11 6), 69.231% complete (18 of 26)
118 working on shell pair ( 12 6), 80.769% complete (21 of 26)
119 working on shell pair ( 13 5), 92.308% complete (24 of 26)
120 End of third and fourth q.b.t.
121 Done with pass 1
122
123 Largest first order coefficients (unique):
124 1 -0.22717887 1 B1u 1 B1u -> 1 B3g 1 B3g (+-+-)
125 2 0.09715165 1 B1u 3 Ag -> 1 B3g 3 B2u (+-+-)
126 3 -0.08412658 1 B1u 3 Ag -> 3 B2u 1 B3g (++++)
127 4 -0.07309950 3 Ag 3 Ag -> 3 B2u 3 B2u (+-+-)
128 5 0.05129496 1 B1u 3 Ag -> 1 B3g 4 B2u (+-+-)
129 6 -0.04576683 1 B1u 3 Ag -> 4 B2u 1 B3g (++++)
130 7 -0.03475816 3 Ag 3 Ag -> 4 B2u 3 B2u (+-+-)
131 8 0.03251121 1 B1u 2 Ag -> 1 B3g 3 B2u (+-+-)
132 9 -0.03019890 1 B1u 1 B1u -> 3 B2u 3 B2u (+-+-)
133 10 -0.02875342 1 B1u 1 B1u -> 2 B3g 1 B3g (+-+-)
134
135 RHF energy [au]: -77.353518358080
136 MP2 correlation energy [au]: -0.230277727096
137 MP2 energy [au]: -77.583796085177
138
139 D1(MP2) = 0.04445817
140 S2 matrix 1-norm = 0.04445817
141 S2 matrix inf-norm = 0.04445817
142 S2 diagnostic = 0.01482911
143
144 Largest S2 values (unique determinants):
145 1 0.04445817 1 B1u -> 2 B1u
146 2 0.02210447 3 Ag -> 6 Ag
147 3 0.00701996 1 B1g -> 4 B1g
148 4 -0.00630871 2 Ag -> 4 Ag
149 5 -0.00451992 2 B2u -> 4 B2u
150 6 -0.00391519 1 B1g -> 2 B1g
151 7 -0.00384041 1 B3u -> 4 B3u
152 8 -0.00340176 3 Ag -> 5 Ag
153 9 -0.00274812 1 B1g -> 3 B1g
154 10 -0.00236470 1 B3u -> 2 B3u
155
156 D2(MP1) = 0.27372881
157
158 CPHF: iter = 1 rms(P) = 0.0021886215 eps = 0.0000000100
159 CPHF: iter = 2 rms(P) = 0.0001693587 eps = 0.0000000100
160 CPHF: iter = 3 rms(P) = 0.0000172992 eps = 0.0000000100
161 CPHF: iter = 4 rms(P) = 0.0000011034 eps = 0.0000000100
162 CPHF: iter = 5 rms(P) = 0.0000000632 eps = 0.0000000100
163 CPHF: iter = 6 rms(P) = 0.0000000046 eps = 0.0000000100
164
165 Total MP2 gradient [au]:
166 1 C 0.0000000000 0.0656454264 0.0000000000
167 2 C -0.0000000000 -0.0656454264 0.0000000000
168 3 H 0.0044631899 0.0316602126 0.0000000000
169 4 H -0.0044631899 -0.0316602126 0.0000000000
170 5 H 0.0044631899 -0.0316602126 0.0000000000
171 6 H -0.0044631899 0.0316602126 0.0000000000
172
173 Value of the MolecularEnergy: -77.5837960852
174
175
176 Gradient of the MolecularEnergy:
177 1 0.0000000000
178 2 0.0656454264
179 3 0.0000000000
180 4 -0.0000000000
181 5 -0.0656454264
182 6 0.0000000000
183 7 0.0044631899
184 8 0.0316602126
185 9 0.0000000000
186 10 -0.0044631899
187 11 -0.0316602126
188 12 0.0000000000
189 13 0.0044631899
190 14 -0.0316602126
191 15 0.0000000000
192 16 -0.0044631899
193 17 0.0316602126
194 18 0.0000000000
195
196 MBPT2:
197 Function Parameters:
198 value_accuracy = 5.782630e-07 (1.000000e-06) (computed)
199 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
200 hessian_accuracy = 0.000000e+00 (1.000000e-04)
201
202 Molecule:
203 Molecular formula: C2H4
204 molecule<Molecule>: (
205 symmetry = d2h
206 unit = "angstrom"
207 { n atoms geometry }={
208 1 C [ -0.0000000000 1.0094000000 0.0000000000]
209 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
210 3 H [ 0.9174000000 1.6662000000 0.0000000000]
211 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
212 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
213 6 H [ -0.9174000000 1.6662000000 0.0000000000]
214 }
215 )
216 Atomic Masses:
217 12.00000 12.00000 1.00783 1.00783 1.00783
218 1.00783
219
220 Electronic basis:
221 GaussianBasisSet:
222 nbasis = 26
223 nshell = 14
224 nprim = 24
225 name = "3-21G"
226 Reference Wavefunction:
227 Function Parameters:
228 value_accuracy = 5.782630e-09 (1.000000e-08) (computed)
229 gradient_accuracy = 0.000000e+00 (1.000000e-06)
230 hessian_accuracy = 0.000000e+00 (1.000000e-04)
231
232 Molecule:
233 Molecular formula: C2H4
234 molecule<Molecule>: (
235 symmetry = d2h
236 unit = "angstrom"
237 { n atoms geometry }={
238 1 C [ -0.0000000000 1.0094000000 0.0000000000]
239 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
240 3 H [ 0.9174000000 1.6662000000 0.0000000000]
241 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
242 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
243 6 H [ -0.9174000000 1.6662000000 0.0000000000]
244 }
245 )
246 Atomic Masses:
247 12.00000 12.00000 1.00783 1.00783 1.00783
248 1.00783
249
250 Electronic basis:
251 GaussianBasisSet:
252 nbasis = 26
253 nshell = 14
254 nprim = 24
255 name = "3-21G"
256 SCF Parameters:
257 maxiter = 40
258 density_reset_frequency = 10
259 level_shift = 0.000000
260
261 CLSCF Parameters:
262 charge = 0.0000000000
263 ndocc = 8
264 docc = [ 3 1 0 0 0 1 2 1 ]
265
266
267 CPU Wall
268mpqc: 1.07 1.08
269 calc: 0.99 1.00
270 mp2-mem: 0.99 1.00
271 Laj: 0.03 0.03
272 make_gmat for Laj: 0.02 0.02
273 gmat: 0.02 0.02
274 Pab and Wab: 0.00 0.00
275 Pkj and Wkj: 0.02 0.02
276 make_gmat for Wkj: 0.01 0.01
277 gmat: 0.01 0.01
278 cphf: 0.07 0.07
279 gmat: 0.06 0.06
280 hcore contrib.: 0.02 0.02
281 mp2 passes: 0.43 0.43
282 1. q.b.t.: 0.00 0.00
283 2. q.b.t.: 0.00 0.00
284 3. q.t.: 0.00 0.01
285 3.qbt+4.qbt+non-sep contrib.: 0.25 0.25
286 4. q.t.: 0.01 0.00
287 Pab and Wab: 0.00 0.00
288 Pkj and Wkj: 0.00 0.00
289 Waj and Laj: 0.00 0.00
290 compute ecorr: 0.00 0.00
291 divide (ia|jb)'s: 0.00 0.00
292 erep+1.qt+2.qt: 0.15 0.15
293 overlap contrib.: 0.00 0.01
294 sep 2PDM contrib.: 0.17 0.17
295 vector: 0.17 0.17
296 density: 0.01 0.01
297 evals: 0.01 0.01
298 extrap: 0.01 0.01
299 fock: 0.12 0.12
300 accum: 0.00 0.00
301 ao_gmat: 0.06 0.06
302 start thread: 0.02 0.02
303 stop thread: 0.04 0.04
304 init pmax: 0.00 0.00
305 local data: 0.00 0.00
306 setup: 0.02 0.03
307 sum: 0.00 0.00
308 symm: 0.03 0.03
309 input: 0.07 0.08
310
311 End Time: Thu Jul 7 20:52:03 2005
312
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