source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mbpt_mp2mem_auto.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: 7.9 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 14:02:20 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.
15
16 CLSCF::init: total charge = 0
17
18 Starting from core Hamiltonian guess
19
20 Using symmetric orthogonalization.
21 n(SO): 7 4 0 2 0 2 7 4
22 Maximum orthogonalization residual = 3.24125
23 Minimum orthogonalization residual = 0.0547209
24 docc = [ 3 1 0 0 0 1 2 1 ]
25 nbasis = 26
26 MBPT2: auto-freezing 2 core orbitals
27
28 Molecular formula C2H4
29
30 MPQC options:
31 matrixkit = <ReplSCMatrixKit>
32 filename = mbpt_mp2mem_auto
33 restart_file = mbpt_mp2mem_auto.ckpt
34 restart = no
35 checkpoint = yes
36 savestate = no
37 do_energy = yes
38 do_gradient = no
39 optimize = no
40 write_pdb = no
41 print_mole = yes
42 print_timings = yes
43
44 Entered memgrp based MP2 routine
45 nproc = 1
46 Memory available per node: 16000000 Bytes
47 Static memory used per node: 7072 Bytes
48 Total memory used per node: 312768 Bytes
49 Memory required for one pass: 312768 Bytes
50 Minimum memory required: 62128 Bytes
51 Batch size: 6
52 npass rest nbasis nshell nfuncmax
53 1 0 26 14 4
54 nocc nvir nfzc nfzv
55 8 18 2 2
56
57 SCF::compute: energy accuracy = 1.0000000e-08
58
59 integral intermediate storage = 80610 bytes
60 integral cache = 15913774 bytes
61 nuclear repulsion energy = 26.3555332531
62
63 21556 integrals
64 iter 1 energy = -76.8243749043 delta = 1.79716e-01
65 22939 integrals
66 iter 2 energy = -77.3365579427 delta = 6.02281e-02
67 21920 integrals
68 iter 3 energy = -77.3520793275 delta = 1.29418e-02
69 23332 integrals
70 iter 4 energy = -77.3534382711 delta = 3.38740e-03
71 22096 integrals
72 iter 5 energy = -77.3535159962 delta = 1.09708e-03
73 23565 integrals
74 iter 6 energy = -77.3535183440 delta = 1.78527e-04
75 23797 integrals
76 iter 7 energy = -77.3535183577 delta = 9.39277e-06
77 21928 integrals
78 iter 8 energy = -77.3535183571 delta = 2.70518e-06
79 24144 integrals
80 iter 9 energy = -77.3535183581 delta = 3.21725e-07
81 24269 integrals
82 iter 10 energy = -77.3535183581 delta = 1.52249e-08
83
84 HOMO is 1 B1u = -0.270241
85 LUMO is 1 B3g = 0.056498
86
87 total scf energy = -77.3535183581
88
89 Memory used for integral intermediates: 80610 Bytes
90 Memory used for integral storage: 7810383 Bytes
91 Size of global distributed array: 259584 Bytes
92 Beginning pass 1
93 Begin loop over shells (erep, 1.+2. q.t.)
94 working on shell pair ( 0 0), 1.9% complete
95 working on shell pair ( 4 0), 11.5% complete
96 working on shell pair ( 5 5), 21.2% complete
97 working on shell pair ( 7 2), 30.8% complete
98 working on shell pair ( 8 4), 40.4% complete
99 working on shell pair ( 9 5), 50.0% complete
100 working on shell pair ( 10 5), 59.6% complete
101 working on shell pair ( 11 4), 69.2% complete
102 working on shell pair ( 12 2), 78.8% complete
103 working on shell pair ( 12 12), 88.5% complete
104 working on shell pair ( 13 9), 98.1% complete
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
111 Largest first order coefficients (unique):
112 1 -0.22717887 1 B1u 1 B1u -> 1 B3g 1 B3g (+-+-)
113 2 0.09715165 1 B1u 3 Ag -> 1 B3g 3 B2u (+-+-)
114 3 -0.08412658 1 B1u 3 Ag -> 3 B2u 1 B3g (++++)
115 4 -0.07309950 3 Ag 3 Ag -> 3 B2u 3 B2u (+-+-)
116 5 0.05129496 1 B1u 3 Ag -> 1 B3g 4 B2u (+-+-)
117 6 -0.04576683 1 B1u 3 Ag -> 4 B2u 1 B3g (++++)
118 7 -0.03475816 3 Ag 3 Ag -> 4 B2u 3 B2u (+-+-)
119 8 0.03251121 1 B1u 2 Ag -> 1 B3g 3 B2u (+-+-)
120 9 -0.03019890 1 B1u 1 B1u -> 3 B2u 3 B2u (+-+-)
121 10 -0.02875342 1 B1u 1 B1u -> 2 B3g 1 B3g (+-+-)
122
123 RHF energy [au]: -77.353518358080
124 MP2 correlation energy [au]: -0.230277727096
125 MP2 energy [au]: -77.583796085177
126
127 Value of the MolecularEnergy: -77.5837960852
128
129 MBPT2:
130 Function Parameters:
131 value_accuracy = 5.782629e-07 (1.000000e-06) (computed)
132 gradient_accuracy = 0.000000e+00 (1.000000e-06)
133 hessian_accuracy = 0.000000e+00 (1.000000e-04)
134
135 Molecule:
136 Molecular formula: C2H4
137 molecule<Molecule>: (
138 symmetry = d2h
139 unit = "angstrom"
140 { n atoms geometry }={
141 1 C [ -0.0000000000 1.0094000000 0.0000000000]
142 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
143 3 H [ 0.9174000000 1.6662000000 0.0000000000]
144 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
145 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
146 6 H [ -0.9174000000 1.6662000000 0.0000000000]
147 }
148 )
149 Atomic Masses:
150 12.00000 12.00000 1.00783 1.00783 1.00783
151 1.00783
152
153 GaussianBasisSet:
154 nbasis = 26
155 nshell = 14
156 nprim = 24
157 name = "3-21G"
158 Reference Wavefunction:
159 Function Parameters:
160 value_accuracy = 5.782629e-09 (1.000000e-08) (computed)
161 gradient_accuracy = 0.000000e+00 (1.000000e-06)
162 hessian_accuracy = 0.000000e+00 (1.000000e-04)
163
164 Molecule:
165 Molecular formula: C2H4
166 molecule<Molecule>: (
167 symmetry = d2h
168 unit = "angstrom"
169 { n atoms geometry }={
170 1 C [ -0.0000000000 1.0094000000 0.0000000000]
171 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
172 3 H [ 0.9174000000 1.6662000000 0.0000000000]
173 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
174 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
175 6 H [ -0.9174000000 1.6662000000 0.0000000000]
176 }
177 )
178 Atomic Masses:
179 12.00000 12.00000 1.00783 1.00783 1.00783
180 1.00783
181
182 GaussianBasisSet:
183 nbasis = 26
184 nshell = 14
185 nprim = 24
186 name = "3-21G"
187 SCF Parameters:
188 maxiter = 40
189 density_reset_frequency = 10
190 level_shift = 0.000000
191
192 CLSCF Parameters:
193 charge = 0
194 ndocc = 8
195 docc = [ 3 1 0 0 0 1 2 1 ]
196
197
198 CPU Wall
199mpqc: 0.53 0.52
200 calc: 0.41 0.40
201 mp2-mem: 0.41 0.40
202 mp2 passes: 0.15 0.16
203 3. q.t.: 0.00 0.01
204 4. q.t.: 0.01 0.00
205 compute ecorr: 0.00 0.00
206 divide (ia|jb)'s: 0.00 0.00
207 erep+1.qt+2.qt: 0.14 0.15
208 vector: 0.23 0.21
209 density: 0.00 0.00
210 evals: 0.02 0.01
211 extrap: 0.02 0.02
212 fock: 0.18 0.17
213 accum: 0.00 0.00
214 ao_gmat: 0.06 0.05
215 start thread: 0.06 0.04
216 stop thread: 0.00 0.00
217 init pmax: 0.00 0.00
218 local data: 0.00 0.00
219 setup: 0.06 0.05
220 sum: 0.00 0.00
221 symm: 0.06 0.06
222 input: 0.12 0.12
223
224 End Time: Sat Apr 6 14:02:21 2002
225
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