source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mbpt_mp2v2_mp.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: 7.6 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 14:02:24 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_mp
32 restart_file = mbpt_mp2v2_mp.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: 40000 Bytes
48 Total memory used per node: 34524 Bytes
49 Memory required for one pass: 135004 Bytes
50 Minimum memory required: 34524 Bytes
51 Batch size: 1
52 npass = 6 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 Int2eV3: wanted more storage than given
86 given storage = 5476
87 build storage = 5888
88 shift storage = 1944
89 used storage = 40200
90 O(N) storage = 112
91 O(N^2) storage = 32256
92
93 Partial correlation energy for pass 0:
94 restart_ecorr = -0.0035236774
95 restart_orbital_v2 = 1
96 Partial correlation energy for pass 1:
97 restart_ecorr = -0.0119609373
98 restart_orbital_v2 = 2
99 Partial correlation energy for pass 2:
100 restart_ecorr = -0.0288332194
101 restart_orbital_v2 = 3
102 Partial correlation energy for pass 3:
103 restart_ecorr = -0.0585177790
104 restart_orbital_v2 = 4
105 Partial correlation energy for pass 4:
106 restart_ecorr = -0.1056083666
107 restart_orbital_v2 = 5
108 Number of shell quartets for which AO integrals would
109 have been computed without bounds checking: 132300
110 Number of shell quartets for which AO integrals
111 were computed: 113616
112 ROHF energy [au]: -77.353518358080
113 OPT1 energy [au]: -77.583796085179
114 OPT2 second order correction [au]: -0.230277727098
115 OPT2 energy [au]: -77.583796085179
116 ZAPT2 correlation energy [au]: -0.230277727098
117 ZAPT2 energy [au]: -77.583796085179
118
119 Value of the MolecularEnergy: -77.5837960852
120
121 MBPT2:
122 Function Parameters:
123 value_accuracy = 5.782629e-07 (1.000000e-06) (computed)
124 gradient_accuracy = 0.000000e+00 (1.000000e-06)
125 hessian_accuracy = 0.000000e+00 (1.000000e-04)
126
127 Molecule:
128 Molecular formula: C2H4
129 molecule<Molecule>: (
130 symmetry = d2h
131 unit = "angstrom"
132 { n atoms geometry }={
133 1 C [ -0.0000000000 1.0094000000 0.0000000000]
134 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
135 3 H [ 0.9174000000 1.6662000000 0.0000000000]
136 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
137 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
138 6 H [ -0.9174000000 1.6662000000 0.0000000000]
139 }
140 )
141 Atomic Masses:
142 12.00000 12.00000 1.00783 1.00783 1.00783
143 1.00783
144
145 GaussianBasisSet:
146 nbasis = 26
147 nshell = 14
148 nprim = 24
149 name = "3-21G"
150 Reference Wavefunction:
151 Function Parameters:
152 value_accuracy = 5.782629e-09 (1.000000e-08) (computed)
153 gradient_accuracy = 0.000000e+00 (1.000000e-06)
154 hessian_accuracy = 0.000000e+00 (1.000000e-04)
155
156 Molecule:
157 Molecular formula: C2H4
158 molecule<Molecule>: (
159 symmetry = d2h
160 unit = "angstrom"
161 { n atoms geometry }={
162 1 C [ -0.0000000000 1.0094000000 0.0000000000]
163 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
164 3 H [ 0.9174000000 1.6662000000 0.0000000000]
165 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
166 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
167 6 H [ -0.9174000000 1.6662000000 0.0000000000]
168 }
169 )
170 Atomic Masses:
171 12.00000 12.00000 1.00783 1.00783 1.00783
172 1.00783
173
174 GaussianBasisSet:
175 nbasis = 26
176 nshell = 14
177 nprim = 24
178 name = "3-21G"
179 SCF Parameters:
180 maxiter = 40
181 density_reset_frequency = 10
182 level_shift = 0.000000
183
184 CLSCF Parameters:
185 charge = 0
186 ndocc = 8
187 docc = [ 3 1 0 0 0 1 2 1 ]
188
189
190 CPU Wall
191mpqc: 2.86 2.83
192 calc: 2.72 2.71
193 4. quart. tr.: 0.00 0.00
194 RS loop: 2.48 2.48
195 2. quart. tr.: 0.01 0.03
196 3. quart. tr.: 0.01 0.01
197 PQ loop: 2.38 2.41
198 1. quart. tr.: 0.41 0.31
199 erep: 1.56 1.74
200 bzerofast trans_int1: 0.02 0.00
201 bzerofast trans_int2: 0.01 0.01
202 compute ecorr: 0.00 0.00
203 global sum trans_int4: 0.00 0.00
204 vector: 0.22 0.21
205 density: 0.02 0.00
206 evals: 0.01 0.01
207 extrap: 0.01 0.02
208 fock: 0.17 0.17
209 accum: 0.00 0.00
210 ao_gmat: 0.06 0.05
211 start thread: 0.06 0.04
212 stop thread: 0.00 0.00
213 init pmax: 0.00 0.00
214 local data: 0.00 0.00
215 setup: 0.05 0.05
216 sum: 0.00 0.00
217 symm: 0.06 0.06
218 input: 0.13 0.12
219
220 End Time: Sat Apr 6 14:02:27 2002
221
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