source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mbpt_mp2v2lb.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: 6.8 KB
Line 
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 14:02:27 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
27 Molecular formula C2H4
28
29 MPQC options:
30 matrixkit = <ReplSCMatrixKit>
31 filename = mbpt_mp2v2lb
32 restart_file = mbpt_mp2v2lb.ckpt
33 restart = no
34 checkpoint = yes
35 savestate = no
36 do_energy = yes
37 do_gradient = no
38 optimize = no
39 write_pdb = no
40 print_mole = yes
41 print_timings = yes
42 Just entered OPT2 program (opt2v2lb)
43 nproc = 1
44 Distribution of basis functions between nodes:
45 26
46 New distribution of basis functions between nodes:
47 26
48 Computed batchsize: 6
49 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
50 1 0 26 14 4 6 0 16 2 2
51 Using 16000000 bytes of memory
52 Memory allocated: 16000000
53 Memory used : 99700.000000
54
55 SCF::compute: energy accuracy = 1.0000000e-08
56
57 integral intermediate storage = 80610 bytes
58 integral cache = 15913774 bytes
59 nuclear repulsion energy = 26.3555332531
60
61 21556 integrals
62 iter 1 energy = -76.8243749043 delta = 1.79716e-01
63 22939 integrals
64 iter 2 energy = -77.3365579427 delta = 6.02281e-02
65 21920 integrals
66 iter 3 energy = -77.3520793275 delta = 1.29418e-02
67 23332 integrals
68 iter 4 energy = -77.3534382711 delta = 3.38740e-03
69 22096 integrals
70 iter 5 energy = -77.3535159962 delta = 1.09708e-03
71 23565 integrals
72 iter 6 energy = -77.3535183440 delta = 1.78527e-04
73 23797 integrals
74 iter 7 energy = -77.3535183577 delta = 9.39277e-06
75 21928 integrals
76 iter 8 energy = -77.3535183571 delta = 2.70518e-06
77 24144 integrals
78 iter 9 energy = -77.3535183581 delta = 3.21725e-07
79 24269 integrals
80 iter 10 energy = -77.3535183581 delta = 1.52249e-08
81
82 HOMO is 1 B1u = -0.270241
83 LUMO is 1 B3g = 0.056498
84
85 total scf energy = -77.3535183581
86 Number of shell quartets for which AO integrals would
87 have been computed without bounds checking: 22050
88 Number of shell quartets for which AO integrals
89 were computed: 18936
90 ROHF energy [au]: -77.353518358080
91 OPT1 energy [au]: -77.583796085179
92 OPT2 second order correction [au]: -0.230277727098
93 OPT2 energy [au]: -77.583796085179
94 ZAPT2 correlation energy [au]: -0.230277727098
95 ZAPT2 energy [au]: -77.583796085179
96
97 Value of the MolecularEnergy: -77.5837960852
98
99 MBPT2:
100 Function Parameters:
101 value_accuracy = 5.782629e-07 (1.000000e-06) (computed)
102 gradient_accuracy = 0.000000e+00 (1.000000e-06)
103 hessian_accuracy = 0.000000e+00 (1.000000e-04)
104
105 Molecule:
106 Molecular formula: C2H4
107 molecule<Molecule>: (
108 symmetry = d2h
109 unit = "angstrom"
110 { n atoms geometry }={
111 1 C [ -0.0000000000 1.0094000000 0.0000000000]
112 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
113 3 H [ 0.9174000000 1.6662000000 0.0000000000]
114 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
115 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
116 6 H [ -0.9174000000 1.6662000000 0.0000000000]
117 }
118 )
119 Atomic Masses:
120 12.00000 12.00000 1.00783 1.00783 1.00783
121 1.00783
122
123 GaussianBasisSet:
124 nbasis = 26
125 nshell = 14
126 nprim = 24
127 name = "3-21G"
128 Reference Wavefunction:
129 Function Parameters:
130 value_accuracy = 5.782629e-09 (1.000000e-08) (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 = d2h
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 SCF Parameters:
158 maxiter = 40
159 density_reset_frequency = 10
160 level_shift = 0.000000
161
162 CLSCF Parameters:
163 charge = 0
164 ndocc = 8
165 docc = [ 3 1 0 0 0 1 2 1 ]
166
167
168 CPU Wall
169mpqc: 0.85 0.84
170 calc: 0.72 0.71
171 4. quart. tr.: 0.00 0.00
172 RS loop: 0.48 0.48
173 2. quart. tr.: 0.00 0.02
174 3. quart. tr.: 0.00 0.00
175 PQ loop: 0.47 0.45
176 1. quart. tr.: 0.07 0.10
177 erep: 0.33 0.30
178 bzerofast trans_int1: 0.00 0.00
179 bzerofast trans_int2: 0.00 0.00
180 compute ecorr: 0.00 0.00
181 global sum trans_int4: 0.00 0.00
182 vector: 0.23 0.21
183 density: 0.00 0.00
184 evals: 0.02 0.01
185 extrap: 0.01 0.02
186 fock: 0.17 0.17
187 accum: 0.00 0.00
188 ao_gmat: 0.05 0.05
189 start thread: 0.05 0.04
190 stop thread: 0.00 0.00
191 init pmax: 0.00 0.00
192 local data: 0.02 0.00
193 setup: 0.04 0.05
194 sum: 0.00 0.00
195 symm: 0.06 0.06
196 input: 0.12 0.12
197
198 End Time: Sat Apr 6 14:02:28 2002
199
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