***  vi2  ***
output from eigenvector calculation:
STDOUT:
CUTOFF set to default value (CUTOFF=8)
Build Tirion matrix:
Pdbmat> Computes the Hessian matrix, using an Elastic Network Model.
Pdbmat> Version 3.50, Fevrier 2004.
Pdbmat> Options to be read in pdbmat.dat file.
Pdbmat> Coordinate filename = 2402081540291944839.atom
Pdbmat> Distance cutoff = 8.00
Force constant = 10.00
Origin of mass values = CONS
Pdbmat> Levelshift = 1.0E-09
PRINTing level = 2
Pdbmat> Coordinate file 2402081540291944839.atom to be opened.
Openam> File opened: 2402081540291944839.atom
Pdbmat> Coordinate file in PDB format.
Rdatompdb> Reading pdb file.
Rdatompdb> End of file reached.
Rdatompdb> Number of I/O errors: 0
Rdatompdb> Number of residues found = 4044
First residue number = 13
Last residue number = 1023
Number of atoms found = 32500
Mean number per residue = 8.0
Pdbmat> Coordinate statistics:
= -0.100605 +/- 23.060917 From: -55.029000 To: 56.155000
= -3.359823 +/- 28.836709 From: -71.722000 To: 65.071000
= -3.090455 +/- 36.286092 From: -89.515000 To: 83.299000
Pdbmat> Masses are all set to one.
Openam> File opened: pdbmat.xyzm
Pdbmat> Coordinates and masses considered are saved.
Openam> File opened: pdbmat.sdijb
Pdbmat> Matrix statistics:
Pdbmat> The matrix is 2.9256 % Filled.
Pdbmat> 13405410 non-zero elements.
Pdbmat> 1468070 atom-atom interactions.
Pdbmat> Number per atom= 90.34 +/- 21.84
Maximum number = 137
Minimum number = 11
Pdbmat> Matrix trace = 2.936140E+07
Pdbmat> Larger element = 503.119
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
4044 non-zero elements, NRBL set to 21
Diagonalize Tirion matrix using diagrtb
Diagrtb> Diagonalizes a matrix, using the RTB/BNM approximation.
Diagrtb> Version 2.52, November 2004.
Diagrtb> Options to be read in diagrtb.dat file.
Diagrtb> Options taken into account:
MATRix filename = pdbmat.sdijb
COORdinates filename = 2402081540291944839.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 21
Origin of MASS values = CONS
MATRix FORMat = BINA
Temporary files cleaning = ALL
Output PRINting level = 2
Diagrtb> Memory allocation for Blocpdb.
Blocpdb> Entering in.
Openam> file on opening on unit 10:
diagrtb_work.xyzm
Blocpdb> Coordinate file 2402081540291944839.atom to be opened.
Openam> file on opening on unit 11:
2402081540291944839.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 32500 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 21 residue(s) per block.
Blocpdb> 4044 residues.
Blocpdb> 175 atoms in block 1
Block first atom: 1
Blocpdb> 174 atoms in block 2
Block first atom: 176
Blocpdb> 180 atoms in block 3
Block first atom: 350
Blocpdb> 165 atoms in block 4
Block first atom: 530
Blocpdb> 165 atoms in block 5
Block first atom: 695
Blocpdb> 167 atoms in block 6
Block first atom: 860
Blocpdb> 176 atoms in block 7
Block first atom: 1027
Blocpdb> 161 atoms in block 8
Block first atom: 1203
Blocpdb> 174 atoms in block 9
Block first atom: 1364
Blocpdb> 175 atoms in block 10
Block first atom: 1538
Blocpdb> 171 atoms in block 11
Block first atom: 1713
Blocpdb> 172 atoms in block 12
Block first atom: 1884
Blocpdb> 149 atoms in block 13
Block first atom: 2056
Blocpdb> 170 atoms in block 14
Block first atom: 2205
Blocpdb> 160 atoms in block 15
Block first atom: 2375
Blocpdb> 163 atoms in block 16
Block first atom: 2535
Blocpdb> 174 atoms in block 17
Block first atom: 2698
Blocpdb> 168 atoms in block 18
Block first atom: 2872
Blocpdb> 186 atoms in block 19
Block first atom: 3040
Blocpdb> 172 atoms in block 20
Block first atom: 3226
Blocpdb> 171 atoms in block 21
Block first atom: 3398
Blocpdb> 170 atoms in block 22
Block first atom: 3569
Blocpdb> 150 atoms in block 23
Block first atom: 3739
Blocpdb> 165 atoms in block 24
Block first atom: 3889
Blocpdb> 175 atoms in block 25
Block first atom: 4054
Blocpdb> 170 atoms in block 26
Block first atom: 4229
Blocpdb> 184 atoms in block 27
Block first atom: 4399
Blocpdb> 162 atoms in block 28
Block first atom: 4583
Blocpdb> 161 atoms in block 29
Block first atom: 4745
Blocpdb> 182 atoms in block 30
Block first atom: 4906
Blocpdb> 175 atoms in block 31
Block first atom: 5088
Blocpdb> 153 atoms in block 32
Block first atom: 5263
Blocpdb> 162 atoms in block 33
Block first atom: 5416
Blocpdb> 174 atoms in block 34
Block first atom: 5578
Blocpdb> 155 atoms in block 35
Block first atom: 5752
Blocpdb> 177 atoms in block 36
Block first atom: 5907
Blocpdb> 176 atoms in block 37
Block first atom: 6084
Blocpdb> 172 atoms in block 38
Block first atom: 6260
Blocpdb> 149 atoms in block 39
Block first atom: 6432
Blocpdb> 165 atoms in block 40
Block first atom: 6581
Blocpdb> 160 atoms in block 41
Block first atom: 6746
Blocpdb> 158 atoms in block 42
Block first atom: 6906
Blocpdb> 166 atoms in block 43
Block first atom: 7064
Blocpdb> 176 atoms in block 44
Block first atom: 7230
Blocpdb> 182 atoms in block 45
Block first atom: 7406
Blocpdb> 178 atoms in block 46
Block first atom: 7588
Blocpdb> 164 atoms in block 47
Block first atom: 7766
Blocpdb> 172 atoms in block 48
Block first atom: 7930
Blocpdb> 24 atoms in block 49
Block first atom: 8102
Blocpdb> 175 atoms in block 50
Block first atom: 8126
Blocpdb> 174 atoms in block 51
Block first atom: 8301
Blocpdb> 180 atoms in block 52
Block first atom: 8475
Blocpdb> 165 atoms in block 53
Block first atom: 8655
Blocpdb> 165 atoms in block 54
Block first atom: 8820
Blocpdb> 167 atoms in block 55
Block first atom: 8985
Blocpdb> 176 atoms in block 56
Block first atom: 9152
Blocpdb> 161 atoms in block 57
Block first atom: 9328
Blocpdb> 174 atoms in block 58
Block first atom: 9489
Blocpdb> 175 atoms in block 59
Block first atom: 9663
Blocpdb> 171 atoms in block 60
Block first atom: 9838
Blocpdb> 172 atoms in block 61
Block first atom: 10009
Blocpdb> 149 atoms in block 62
Block first atom: 10181
Blocpdb> 170 atoms in block 63
Block first atom: 10330
Blocpdb> 160 atoms in block 64
Block first atom: 10500
Blocpdb> 163 atoms in block 65
Block first atom: 10660
Blocpdb> 174 atoms in block 66
Block first atom: 10823
Blocpdb> 168 atoms in block 67
Block first atom: 10997
Blocpdb> 186 atoms in block 68
Block first atom: 11165
Blocpdb> 172 atoms in block 69
Block first atom: 11351
Blocpdb> 171 atoms in block 70
Block first atom: 11523
Blocpdb> 170 atoms in block 71
Block first atom: 11694
Blocpdb> 150 atoms in block 72
Block first atom: 11864
Blocpdb> 165 atoms in block 73
Block first atom: 12014
Blocpdb> 175 atoms in block 74
Block first atom: 12179
Blocpdb> 170 atoms in block 75
Block first atom: 12354
Blocpdb> 184 atoms in block 76
Block first atom: 12524
Blocpdb> 162 atoms in block 77
Block first atom: 12708
Blocpdb> 161 atoms in block 78
Block first atom: 12870
Blocpdb> 182 atoms in block 79
Block first atom: 13031
Blocpdb> 175 atoms in block 80
Block first atom: 13213
Blocpdb> 153 atoms in block 81
Block first atom: 13388
Blocpdb> 162 atoms in block 82
Block first atom: 13541
Blocpdb> 174 atoms in block 83
Block first atom: 13703
Blocpdb> 155 atoms in block 84
Block first atom: 13877
Blocpdb> 177 atoms in block 85
Block first atom: 14032
Blocpdb> 176 atoms in block 86
Block first atom: 14209
Blocpdb> 172 atoms in block 87
Block first atom: 14385
Blocpdb> 149 atoms in block 88
Block first atom: 14557
Blocpdb> 165 atoms in block 89
Block first atom: 14706
Blocpdb> 160 atoms in block 90
Block first atom: 14871
Blocpdb> 158 atoms in block 91
Block first atom: 15031
Blocpdb> 166 atoms in block 92
Block first atom: 15189
Blocpdb> 176 atoms in block 93
Block first atom: 15355
Blocpdb> 182 atoms in block 94
Block first atom: 15531
Blocpdb> 178 atoms in block 95
Block first atom: 15713
Blocpdb> 164 atoms in block 96
Block first atom: 15891
Blocpdb> 172 atoms in block 97
Block first atom: 16055
Blocpdb> 24 atoms in block 98
Block first atom: 16227
Blocpdb> 175 atoms in block 99
Block first atom: 16251
Blocpdb> 174 atoms in block 100
Block first atom: 16426
Blocpdb> 180 atoms in block 101
Block first atom: 16600
Blocpdb> 165 atoms in block 102
Block first atom: 16780
Blocpdb> 165 atoms in block 103
Block first atom: 16945
Blocpdb> 167 atoms in block 104
Block first atom: 17110
Blocpdb> 176 atoms in block 105
Block first atom: 17277
Blocpdb> 161 atoms in block 106
Block first atom: 17453
Blocpdb> 174 atoms in block 107
Block first atom: 17614
Blocpdb> 175 atoms in block 108
Block first atom: 17788
Blocpdb> 171 atoms in block 109
Block first atom: 17963
Blocpdb> 172 atoms in block 110
Block first atom: 18134
Blocpdb> 149 atoms in block 111
Block first atom: 18306
Blocpdb> 170 atoms in block 112
Block first atom: 18455
Blocpdb> 160 atoms in block 113
Block first atom: 18625
Blocpdb> 163 atoms in block 114
Block first atom: 18785
Blocpdb> 174 atoms in block 115
Block first atom: 18948
Blocpdb> 168 atoms in block 116
Block first atom: 19122
Blocpdb> 186 atoms in block 117
Block first atom: 19290
Blocpdb> 172 atoms in block 118
Block first atom: 19476
Blocpdb> 171 atoms in block 119
Block first atom: 19648
Blocpdb> 170 atoms in block 120
Block first atom: 19819
Blocpdb> 150 atoms in block 121
Block first atom: 19989
Blocpdb> 165 atoms in block 122
Block first atom: 20139
Blocpdb> 175 atoms in block 123
Block first atom: 20304
Blocpdb> 170 atoms in block 124
Block first atom: 20479
Blocpdb> 184 atoms in block 125
Block first atom: 20649
Blocpdb> 162 atoms in block 126
Block first atom: 20833
Blocpdb> 161 atoms in block 127
Block first atom: 20995
Blocpdb> 182 atoms in block 128
Block first atom: 21156
Blocpdb> 175 atoms in block 129
Block first atom: 21338
Blocpdb> 153 atoms in block 130
Block first atom: 21513
Blocpdb> 162 atoms in block 131
Block first atom: 21666
Blocpdb> 174 atoms in block 132
Block first atom: 21828
Blocpdb> 155 atoms in block 133
Block first atom: 22002
Blocpdb> 177 atoms in block 134
Block first atom: 22157
Blocpdb> 176 atoms in block 135
Block first atom: 22334
Blocpdb> 172 atoms in block 136
Block first atom: 22510
Blocpdb> 149 atoms in block 137
Block first atom: 22682
Blocpdb> 165 atoms in block 138
Block first atom: 22831
Blocpdb> 160 atoms in block 139
Block first atom: 22996
Blocpdb> 158 atoms in block 140
Block first atom: 23156
Blocpdb> 166 atoms in block 141
Block first atom: 23314
Blocpdb> 176 atoms in block 142
Block first atom: 23480
Blocpdb> 182 atoms in block 143
Block first atom: 23656
Blocpdb> 178 atoms in block 144
Block first atom: 23838
Blocpdb> 164 atoms in block 145
Block first atom: 24016
Blocpdb> 172 atoms in block 146
Block first atom: 24180
Blocpdb> 24 atoms in block 147
Block first atom: 24352
Blocpdb> 175 atoms in block 148
Block first atom: 24376
Blocpdb> 174 atoms in block 149
Block first atom: 24551
Blocpdb> 180 atoms in block 150
Block first atom: 24725
Blocpdb> 165 atoms in block 151
Block first atom: 24905
Blocpdb> 165 atoms in block 152
Block first atom: 25070
Blocpdb> 167 atoms in block 153
Block first atom: 25235
Blocpdb> 176 atoms in block 154
Block first atom: 25402
Blocpdb> 161 atoms in block 155
Block first atom: 25578
Blocpdb> 174 atoms in block 156
Block first atom: 25739
Blocpdb> 175 atoms in block 157
Block first atom: 25913
Blocpdb> 171 atoms in block 158
Block first atom: 26088
Blocpdb> 172 atoms in block 159
Block first atom: 26259
Blocpdb> 149 atoms in block 160
Block first atom: 26431
Blocpdb> 170 atoms in block 161
Block first atom: 26580
Blocpdb> 160 atoms in block 162
Block first atom: 26750
Blocpdb> 163 atoms in block 163
Block first atom: 26910
Blocpdb> 174 atoms in block 164
Block first atom: 27073
Blocpdb> 168 atoms in block 165
Block first atom: 27247
Blocpdb> 186 atoms in block 166
Block first atom: 27415
Blocpdb> 172 atoms in block 167
Block first atom: 27601
Blocpdb> 171 atoms in block 168
Block first atom: 27773
Blocpdb> 170 atoms in block 169
Block first atom: 27944
Blocpdb> 150 atoms in block 170
Block first atom: 28114
Blocpdb> 165 atoms in block 171
Block first atom: 28264
Blocpdb> 175 atoms in block 172
Block first atom: 28429
Blocpdb> 170 atoms in block 173
Block first atom: 28604
Blocpdb> 184 atoms in block 174
Block first atom: 28774
Blocpdb> 162 atoms in block 175
Block first atom: 28958
Blocpdb> 161 atoms in block 176
Block first atom: 29120
Blocpdb> 182 atoms in block 177
Block first atom: 29281
Blocpdb> 175 atoms in block 178
Block first atom: 29463
Blocpdb> 153 atoms in block 179
Block first atom: 29638
Blocpdb> 162 atoms in block 180
Block first atom: 29791
Blocpdb> 174 atoms in block 181
Block first atom: 29953
Blocpdb> 155 atoms in block 182
Block first atom: 30127
Blocpdb> 177 atoms in block 183
Block first atom: 30282
Blocpdb> 176 atoms in block 184
Block first atom: 30459
Blocpdb> 172 atoms in block 185
Block first atom: 30635
Blocpdb> 149 atoms in block 186
Block first atom: 30807
Blocpdb> 165 atoms in block 187
Block first atom: 30956
Blocpdb> 160 atoms in block 188
Block first atom: 31121
Blocpdb> 158 atoms in block 189
Block first atom: 31281
Blocpdb> 166 atoms in block 190
Block first atom: 31439
Blocpdb> 176 atoms in block 191
Block first atom: 31605
Blocpdb> 182 atoms in block 192
Block first atom: 31781
Blocpdb> 178 atoms in block 193
Block first atom: 31963
Blocpdb> 164 atoms in block 194
Block first atom: 32141
Blocpdb> 172 atoms in block 195
Block first atom: 32305
Blocpdb> 24 atoms in block 196
Block first atom: 32476
Blocpdb> 196 blocks.
Blocpdb> At most, 186 atoms in each of them.
Blocpdb> At least, 24 atoms in each of them.
Blocpdb> Normal end of Blocpdb.
Diagrtb> Memory allocation for Prepmat.
Diagrtb> Memory allocation for RTB.
Diagrtb> Memory allocation for Diagstd.
Diagrtb> Memory allocation for RTB_to_modes.
%Diagrtb-Er> IRWKMX up to: 54716365 Maximum allowed is LRWORK= 32000000
%Diagrtb-Er> Not enough memory allowed for working arrays. Sorry.
Lower the number of blocks, the sizes of the largest ones...
Or recompile DIAGRTB with larger WORKing arrays.
STDERR:
STOP *Working arrays allocation error*
real 0m0.159s
user 0m0.155s
sys 0m0.004s
If you find results from this site helpful for your research, please cite one of our papers:
elNémo
is maintained by Yves-Henri Sanejouand.
It was developed
by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: April 25th, 2023.
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