source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mbpt_mp2v2.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: 6.9 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 14:02:23 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_mp2v2
32 restart_file = mbpt_mp2v2.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 (opt2_v2)
43 Distribution of basis functions between nodes:
44 26
45 nproc nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
46 1 26 14 4 6 0 16 2 2
47 Memory available per node: 16000000 Bytes
48 Total memory used per node: 135004 Bytes
49 Memory required for one pass: 135004 Bytes
50 Minimum memory required: 34524 Bytes
51 Batch size: 6
52 npass = 1 rest = 0
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 80610 bytes
57 integral cache = 15913774 bytes
58 nuclear repulsion energy = 26.3555332531
59
60 21556 integrals
61 iter 1 energy = -76.8243749043 delta = 1.79716e-01
62 22939 integrals
63 iter 2 energy = -77.3365579427 delta = 6.02281e-02
64 21920 integrals
65 iter 3 energy = -77.3520793275 delta = 1.29418e-02
66 23332 integrals
67 iter 4 energy = -77.3534382711 delta = 3.38740e-03
68 22096 integrals
69 iter 5 energy = -77.3535159962 delta = 1.09708e-03
70 23565 integrals
71 iter 6 energy = -77.3535183440 delta = 1.78527e-04
72 23797 integrals
73 iter 7 energy = -77.3535183577 delta = 9.39277e-06
74 21928 integrals
75 iter 8 energy = -77.3535183571 delta = 2.70518e-06
76 24144 integrals
77 iter 9 energy = -77.3535183581 delta = 3.21725e-07
78 24269 integrals
79 iter 10 energy = -77.3535183581 delta = 1.52249e-08
80
81 HOMO is 1 B1u = -0.270241
82 LUMO is 1 B3g = 0.056498
83
84 total scf energy = -77.3535183581
85 Number of shell quartets for which AO integrals would
86 have been computed without bounds checking: 22050
87 Number of shell quartets for which AO integrals
88 were computed: 18936
89 ROHF energy [au]: -77.353518358080
90 OPT1 energy [au]: -77.583796085179
91 OPT2 second order correction [au]: -0.230277727098
92 OPT2 energy [au]: -77.583796085179
93 ZAPT2 correlation energy [au]: -0.230277727098
94 ZAPT2 energy [au]: -77.583796085179
95
96 Value of the MolecularEnergy: -77.5837960852
97
98 MBPT2:
99 Function Parameters:
100 value_accuracy = 5.782629e-07 (1.000000e-06) (computed)
101 gradient_accuracy = 0.000000e+00 (1.000000e-06)
102 hessian_accuracy = 0.000000e+00 (1.000000e-04)
103
104 Molecule:
105 Molecular formula: C2H4
106 molecule<Molecule>: (
107 symmetry = d2h
108 unit = "angstrom"
109 { n atoms geometry }={
110 1 C [ -0.0000000000 1.0094000000 0.0000000000]
111 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
112 3 H [ 0.9174000000 1.6662000000 0.0000000000]
113 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
114 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
115 6 H [ -0.9174000000 1.6662000000 0.0000000000]
116 }
117 )
118 Atomic Masses:
119 12.00000 12.00000 1.00783 1.00783 1.00783
120 1.00783
121
122 GaussianBasisSet:
123 nbasis = 26
124 nshell = 14
125 nprim = 24
126 name = "3-21G"
127 Reference Wavefunction:
128 Function Parameters:
129 value_accuracy = 5.782629e-09 (1.000000e-08) (computed)
130 gradient_accuracy = 0.000000e+00 (1.000000e-06)
131 hessian_accuracy = 0.000000e+00 (1.000000e-04)
132
133 Molecule:
134 Molecular formula: C2H4
135 molecule<Molecule>: (
136 symmetry = d2h
137 unit = "angstrom"
138 { n atoms geometry }={
139 1 C [ -0.0000000000 1.0094000000 0.0000000000]
140 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
141 3 H [ 0.9174000000 1.6662000000 0.0000000000]
142 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
143 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
144 6 H [ -0.9174000000 1.6662000000 0.0000000000]
145 }
146 )
147 Atomic Masses:
148 12.00000 12.00000 1.00783 1.00783 1.00783
149 1.00783
150
151 GaussianBasisSet:
152 nbasis = 26
153 nshell = 14
154 nprim = 24
155 name = "3-21G"
156 SCF Parameters:
157 maxiter = 40
158 density_reset_frequency = 10
159 level_shift = 0.000000
160
161 CLSCF Parameters:
162 charge = 0
163 ndocc = 8
164 docc = [ 3 1 0 0 0 1 2 1 ]
165
166
167 CPU Wall
168mpqc: 0.81 0.80
169 calc: 0.68 0.67
170 4. quart. tr.: 0.00 0.00
171 RS loop: 0.45 0.44
172 2. quart. tr.: 0.01 0.02
173 3. quart. tr.: 0.00 0.00
174 PQ loop: 0.43 0.41
175 1. quart. tr.: 0.06 0.06
176 erep: 0.31 0.29
177 bzerofast trans_int1: 0.00 0.00
178 bzerofast trans_int2: 0.00 0.00
179 compute ecorr: 0.00 0.00
180 global sum trans_int4: 0.00 0.00
181 vector: 0.22 0.21
182 density: 0.03 0.00
183 evals: 0.00 0.01
184 extrap: 0.02 0.02
185 fock: 0.16 0.17
186 accum: 0.00 0.00
187 ao_gmat: 0.06 0.05
188 start thread: 0.06 0.04
189 stop thread: 0.00 0.00
190 init pmax: 0.00 0.00
191 local data: 0.00 0.00
192 setup: 0.05 0.05
193 sum: 0.00 0.00
194 symm: 0.04 0.06
195 input: 0.12 0.12
196
197 End Time: Sat Apr 6 14:02:24 2002
198
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