source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mbpt_mp2mem_c1.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: 7.8 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 14:02:21 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 docc = [ 8 ]
19 nbasis = 26
20 Using symmetric orthogonalization.
21 n(SO): 26
22 Maximum orthogonalization residual = 3.24125
23 Minimum orthogonalization residual = 0.0547209
24
25 Molecular formula C2H4
26
27 MPQC options:
28 matrixkit = <ReplSCMatrixKit>
29 filename = mbpt_mp2mem_c1
30 restart_file = mbpt_mp2mem_c1.ckpt
31 restart = no
32 checkpoint = yes
33 savestate = no
34 do_energy = yes
35 do_gradient = no
36 optimize = no
37 write_pdb = no
38 print_mole = yes
39 print_timings = yes
40
41 Entered memgrp based MP2 routine
42 nproc = 1
43 Memory available per node: 16000000 Bytes
44 Static memory used per node: 7072 Bytes
45 Total memory used per node: 312768 Bytes
46 Memory required for one pass: 312768 Bytes
47 Minimum memory required: 62128 Bytes
48 Batch size: 6
49 npass rest nbasis nshell nfuncmax
50 1 0 26 14 4
51 nocc nvir nfzc nfzv
52 8 18 2 2
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 80610 bytes
57 integral cache = 15913774 bytes
58 Starting from core Hamiltonian guess
59
60 nuclear repulsion energy = 26.3555332531
61
62 61057 integrals
63 iter 1 energy = -76.8243749043 delta = 1.77396e-01
64 66337 integrals
65 iter 2 energy = -77.3365579427 delta = 5.69443e-02
66 62609 integrals
67 iter 3 energy = -77.3520772083 delta = 1.27166e-02
68 67887 integrals
69 iter 4 energy = -77.3534395329 delta = 3.19455e-03
70 63205 integrals
71 iter 5 energy = -77.3535158814 delta = 1.03562e-03
72 68701 integrals
73 iter 6 energy = -77.3535183434 delta = 1.73734e-04
74 69495 integrals
75 iter 7 energy = -77.3535183577 delta = 9.13071e-06
76 62657 integrals
77 iter 8 energy = -77.3535183571 delta = 2.52041e-06
78 70849 integrals
79 iter 9 energy = -77.3535183581 delta = 3.19413e-07
80 71315 integrals
81 iter 10 energy = -77.3535183581 delta = 1.33754e-08
82
83 HOMO is 8 A = -0.270241
84 LUMO is 9 A = 0.056498
85
86 total scf energy = -77.3535183581
87
88 Memory used for integral intermediates: 80610 Bytes
89 Memory used for integral storage: 7810383 Bytes
90 Size of global distributed array: 259584 Bytes
91 Beginning pass 1
92 Begin loop over shells (erep, 1.+2. q.t.)
93 working on shell pair ( 0 0), 1.9% complete
94 working on shell pair ( 4 0), 11.5% complete
95 working on shell pair ( 5 5), 21.2% complete
96 working on shell pair ( 7 2), 30.8% complete
97 working on shell pair ( 8 4), 40.4% complete
98 working on shell pair ( 9 5), 50.0% complete
99 working on shell pair ( 10 5), 59.6% complete
100 working on shell pair ( 11 4), 69.2% complete
101 working on shell pair ( 12 2), 78.8% complete
102 working on shell pair ( 12 12), 88.5% complete
103 working on shell pair ( 13 9), 98.1% complete
104 End of loop over shells
105 Begin third q.t.
106 End of third q.t.
107 Begin fourth q.t.
108 End of fourth q.t.
109
110 Largest first order coefficients (unique):
111 1 -0.22717887 8 A 8 A -> 9 A 9 A (+-+-)
112 2 0.09715165 8 A 7 A -> 9 A 10 A (+-+-)
113 3 -0.08412658 8 A 7 A -> 10 A 9 A (++++)
114 4 -0.07309950 7 A 7 A -> 10 A 10 A (+-+-)
115 5 0.05129496 8 A 7 A -> 9 A 13 A (+-+-)
116 6 -0.04576683 8 A 7 A -> 13 A 9 A (++++)
117 7 -0.03475816 7 A 7 A -> 13 A 10 A (+-+-)
118 8 -0.03251121 8 A 3 A -> 9 A 10 A (+-+-)
119 9 -0.03019890 8 A 8 A -> 10 A 10 A (+-+-)
120 10 0.02875342 8 A 8 A -> 18 A 9 A (+-+-)
121
122 RHF energy [au]: -77.353518358080
123 MP2 correlation energy [au]: -0.230277727162
124 MP2 energy [au]: -77.583796085242
125
126 Value of the MolecularEnergy: -77.5837960852
127
128 MBPT2:
129 Function Parameters:
130 value_accuracy = 5.261017e-07 (1.000000e-06) (computed)
131 gradient_accuracy = 0.000000e+00 (1.000000e-06)
132 hessian_accuracy = 0.000000e+00 (1.000000e-04)
133
134 Molecule:
135 Molecular formula: C2H4
136 molecule<Molecule>: (
137 symmetry = c1
138 unit = "angstrom"
139 { n atoms geometry }={
140 1 C [ 0.0000000000 1.0094000000 0.0000000000]
141 2 C [ 0.0000000000 -1.0094000000 0.0000000000]
142 3 H [ 0.9174000000 1.6662000000 0.0000000000]
143 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
144 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
145 6 H [ -0.9174000000 1.6662000000 0.0000000000]
146 }
147 )
148 Atomic Masses:
149 12.00000 12.00000 1.00783 1.00783 1.00783
150 1.00783
151
152 GaussianBasisSet:
153 nbasis = 26
154 nshell = 14
155 nprim = 24
156 name = "3-21G"
157 Reference Wavefunction:
158 Function Parameters:
159 value_accuracy = 5.261017e-09 (1.000000e-08) (computed)
160 gradient_accuracy = 0.000000e+00 (1.000000e-06)
161 hessian_accuracy = 0.000000e+00 (1.000000e-04)
162
163 Molecule:
164 Molecular formula: C2H4
165 molecule<Molecule>: (
166 symmetry = c1
167 unit = "angstrom"
168 { n atoms geometry }={
169 1 C [ 0.0000000000 1.0094000000 0.0000000000]
170 2 C [ 0.0000000000 -1.0094000000 0.0000000000]
171 3 H [ 0.9174000000 1.6662000000 0.0000000000]
172 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
173 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
174 6 H [ -0.9174000000 1.6662000000 0.0000000000]
175 }
176 )
177 Atomic Masses:
178 12.00000 12.00000 1.00783 1.00783 1.00783
179 1.00783
180
181 GaussianBasisSet:
182 nbasis = 26
183 nshell = 14
184 nprim = 24
185 name = "3-21G"
186 SCF Parameters:
187 maxiter = 40
188 density_reset_frequency = 10
189 level_shift = 0.000000
190
191 CLSCF Parameters:
192 charge = 0
193 ndocc = 8
194 docc = [ 8 ]
195
196
197 CPU Wall
198mpqc: 0.48 0.48
199 calc: 0.37 0.37
200 mp2-mem: 0.36 0.37
201 mp2 passes: 0.16 0.16
202 3. q.t.: 0.01 0.01
203 4. q.t.: 0.01 0.00
204 compute ecorr: 0.00 0.00
205 divide (ia|jb)'s: 0.00 0.00
206 erep+1.qt+2.qt: 0.14 0.15
207 vector: 0.18 0.19
208 density: 0.00 0.00
209 evals: 0.03 0.01
210 extrap: 0.01 0.01
211 fock: 0.13 0.14
212 accum: 0.00 0.00
213 ao_gmat: 0.12 0.13
214 start thread: 0.12 0.12
215 stop thread: 0.00 0.01
216 init pmax: 0.00 0.00
217 local data: 0.00 0.00
218 setup: 0.01 0.00
219 sum: 0.00 0.00
220 symm: 0.00 0.00
221 input: 0.10 0.10
222
223 End Time: Sat Apr 6 14:02:22 2002
224
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