***  des  ***
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 = 22020814023233018.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 22020814023233018.atom to be opened.
Openam> File opened: 22020814023233018.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 = 1955
First residue number = 1
Last residue number = 478
Number of atoms found = 31395
Mean number per residue = 16.1
Pdbmat> Coordinate statistics:
= 138.733186 +/- 16.856737 From: 98.232000 To: 178.045000
= 138.732576 +/- 16.876353 From: 98.892000 To: 177.382000
= 122.106963 +/- 37.262496 From: 59.869000 To: 214.977000
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 15.7968 % Filled.
Pdbmat> 22192417 non-zero elements.
Pdbmat> 2445298 atom-atom interactions.
Pdbmat> Number per atom= 155.78 +/- 37.93
Maximum number = 228
Minimum number = 22
Pdbmat> Matrix trace = 4.890596E+07
Pdbmat> Larger element = 865.340
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
automatic determination of NRBL (NRBL = nresidues/200 + 1)
1955 non-zero elements, NRBL set to 10
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 = 22020814023233018.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 10
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 22020814023233018.atom to be opened.
Openam> file on opening on unit 11:
22020814023233018.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 31395 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 10 residue(s) per block.
Blocpdb> 1955 residues.
Blocpdb> 196 atoms in block 1
Block first atom: 1
Blocpdb> 173 atoms in block 2
Block first atom: 197
Blocpdb> 142 atoms in block 3
Block first atom: 370
Blocpdb> 176 atoms in block 4
Block first atom: 512
Blocpdb> 157 atoms in block 5
Block first atom: 688
Blocpdb> 173 atoms in block 6
Block first atom: 845
Blocpdb> 165 atoms in block 7
Block first atom: 1018
Blocpdb> 168 atoms in block 8
Block first atom: 1183
Blocpdb> 165 atoms in block 9
Block first atom: 1351
Blocpdb> 158 atoms in block 10
Block first atom: 1516
Blocpdb> 153 atoms in block 11
Block first atom: 1674
Blocpdb> 145 atoms in block 12
Block first atom: 1827
Blocpdb> 152 atoms in block 13
Block first atom: 1972
Blocpdb> 180 atoms in block 14
Block first atom: 2124
Blocpdb> 167 atoms in block 15
Block first atom: 2304
Blocpdb> 150 atoms in block 16
Block first atom: 2471
Blocpdb> 142 atoms in block 17
Block first atom: 2621
Blocpdb> 140 atoms in block 18
Block first atom: 2763
Blocpdb> 163 atoms in block 19
Block first atom: 2903
Blocpdb> 162 atoms in block 20
Block first atom: 3066
Blocpdb> 194 atoms in block 21
Block first atom: 3228
Blocpdb> 157 atoms in block 22
Block first atom: 3422
Blocpdb> 162 atoms in block 23
Block first atom: 3579
Blocpdb> 140 atoms in block 24
Block first atom: 3741
Blocpdb> 157 atoms in block 25
Block first atom: 3881
Blocpdb> 168 atoms in block 26
Block first atom: 4038
Blocpdb> 140 atoms in block 27
Block first atom: 4206
Blocpdb> 158 atoms in block 28
Block first atom: 4346
Blocpdb> 150 atoms in block 29
Block first atom: 4504
Blocpdb> 162 atoms in block 30
Block first atom: 4654
Blocpdb> 167 atoms in block 31
Block first atom: 4816
Blocpdb> 179 atoms in block 32
Block first atom: 4983
Blocpdb> 161 atoms in block 33
Block first atom: 5162
Blocpdb> 184 atoms in block 34
Block first atom: 5323
Blocpdb> 140 atoms in block 35
Block first atom: 5507
Blocpdb> 160 atoms in block 36
Block first atom: 5647
Blocpdb> 157 atoms in block 37
Block first atom: 5807
Blocpdb> 146 atoms in block 38
Block first atom: 5964
Blocpdb> 150 atoms in block 39
Block first atom: 6110
Blocpdb> 20 atoms in block 40
Block first atom: 6260
Blocpdb> 196 atoms in block 41
Block first atom: 6280
Blocpdb> 173 atoms in block 42
Block first atom: 6476
Blocpdb> 142 atoms in block 43
Block first atom: 6649
Blocpdb> 176 atoms in block 44
Block first atom: 6791
Blocpdb> 157 atoms in block 45
Block first atom: 6967
Blocpdb> 173 atoms in block 46
Block first atom: 7124
Blocpdb> 165 atoms in block 47
Block first atom: 7297
Blocpdb> 168 atoms in block 48
Block first atom: 7462
Blocpdb> 165 atoms in block 49
Block first atom: 7630
Blocpdb> 158 atoms in block 50
Block first atom: 7795
Blocpdb> 153 atoms in block 51
Block first atom: 7953
Blocpdb> 145 atoms in block 52
Block first atom: 8106
Blocpdb> 152 atoms in block 53
Block first atom: 8251
Blocpdb> 180 atoms in block 54
Block first atom: 8403
Blocpdb> 167 atoms in block 55
Block first atom: 8583
Blocpdb> 150 atoms in block 56
Block first atom: 8750
Blocpdb> 142 atoms in block 57
Block first atom: 8900
Blocpdb> 140 atoms in block 58
Block first atom: 9042
Blocpdb> 163 atoms in block 59
Block first atom: 9182
Blocpdb> 162 atoms in block 60
Block first atom: 9345
Blocpdb> 194 atoms in block 61
Block first atom: 9507
Blocpdb> 157 atoms in block 62
Block first atom: 9701
Blocpdb> 162 atoms in block 63
Block first atom: 9858
Blocpdb> 140 atoms in block 64
Block first atom: 10020
Blocpdb> 157 atoms in block 65
Block first atom: 10160
Blocpdb> 168 atoms in block 66
Block first atom: 10317
Blocpdb> 140 atoms in block 67
Block first atom: 10485
Blocpdb> 158 atoms in block 68
Block first atom: 10625
Blocpdb> 150 atoms in block 69
Block first atom: 10783
Blocpdb> 162 atoms in block 70
Block first atom: 10933
Blocpdb> 167 atoms in block 71
Block first atom: 11095
Blocpdb> 179 atoms in block 72
Block first atom: 11262
Blocpdb> 161 atoms in block 73
Block first atom: 11441
Blocpdb> 184 atoms in block 74
Block first atom: 11602
Blocpdb> 140 atoms in block 75
Block first atom: 11786
Blocpdb> 160 atoms in block 76
Block first atom: 11926
Blocpdb> 157 atoms in block 77
Block first atom: 12086
Blocpdb> 146 atoms in block 78
Block first atom: 12243
Blocpdb> 150 atoms in block 79
Block first atom: 12389
Blocpdb> 20 atoms in block 80
Block first atom: 12539
Blocpdb> 196 atoms in block 81
Block first atom: 12559
Blocpdb> 173 atoms in block 82
Block first atom: 12755
Blocpdb> 142 atoms in block 83
Block first atom: 12928
Blocpdb> 176 atoms in block 84
Block first atom: 13070
Blocpdb> 157 atoms in block 85
Block first atom: 13246
Blocpdb> 173 atoms in block 86
Block first atom: 13403
Blocpdb> 165 atoms in block 87
Block first atom: 13576
Blocpdb> 168 atoms in block 88
Block first atom: 13741
Blocpdb> 165 atoms in block 89
Block first atom: 13909
Blocpdb> 158 atoms in block 90
Block first atom: 14074
Blocpdb> 153 atoms in block 91
Block first atom: 14232
Blocpdb> 145 atoms in block 92
Block first atom: 14385
Blocpdb> 152 atoms in block 93
Block first atom: 14530
Blocpdb> 180 atoms in block 94
Block first atom: 14682
Blocpdb> 167 atoms in block 95
Block first atom: 14862
Blocpdb> 150 atoms in block 96
Block first atom: 15029
Blocpdb> 142 atoms in block 97
Block first atom: 15179
Blocpdb> 140 atoms in block 98
Block first atom: 15321
Blocpdb> 163 atoms in block 99
Block first atom: 15461
Blocpdb> 162 atoms in block 100
Block first atom: 15624
Blocpdb> 194 atoms in block 101
Block first atom: 15786
Blocpdb> 157 atoms in block 102
Block first atom: 15980
Blocpdb> 162 atoms in block 103
Block first atom: 16137
Blocpdb> 140 atoms in block 104
Block first atom: 16299
Blocpdb> 157 atoms in block 105
Block first atom: 16439
Blocpdb> 168 atoms in block 106
Block first atom: 16596
Blocpdb> 140 atoms in block 107
Block first atom: 16764
Blocpdb> 158 atoms in block 108
Block first atom: 16904
Blocpdb> 150 atoms in block 109
Block first atom: 17062
Blocpdb> 162 atoms in block 110
Block first atom: 17212
Blocpdb> 167 atoms in block 111
Block first atom: 17374
Blocpdb> 179 atoms in block 112
Block first atom: 17541
Blocpdb> 161 atoms in block 113
Block first atom: 17720
Blocpdb> 184 atoms in block 114
Block first atom: 17881
Blocpdb> 140 atoms in block 115
Block first atom: 18065
Blocpdb> 160 atoms in block 116
Block first atom: 18205
Blocpdb> 157 atoms in block 117
Block first atom: 18365
Blocpdb> 146 atoms in block 118
Block first atom: 18522
Blocpdb> 150 atoms in block 119
Block first atom: 18668
Blocpdb> 20 atoms in block 120
Block first atom: 18818
Blocpdb> 196 atoms in block 121
Block first atom: 18838
Blocpdb> 173 atoms in block 122
Block first atom: 19034
Blocpdb> 142 atoms in block 123
Block first atom: 19207
Blocpdb> 176 atoms in block 124
Block first atom: 19349
Blocpdb> 157 atoms in block 125
Block first atom: 19525
Blocpdb> 173 atoms in block 126
Block first atom: 19682
Blocpdb> 165 atoms in block 127
Block first atom: 19855
Blocpdb> 168 atoms in block 128
Block first atom: 20020
Blocpdb> 165 atoms in block 129
Block first atom: 20188
Blocpdb> 158 atoms in block 130
Block first atom: 20353
Blocpdb> 153 atoms in block 131
Block first atom: 20511
Blocpdb> 145 atoms in block 132
Block first atom: 20664
Blocpdb> 152 atoms in block 133
Block first atom: 20809
Blocpdb> 180 atoms in block 134
Block first atom: 20961
Blocpdb> 167 atoms in block 135
Block first atom: 21141
Blocpdb> 150 atoms in block 136
Block first atom: 21308
Blocpdb> 142 atoms in block 137
Block first atom: 21458
Blocpdb> 140 atoms in block 138
Block first atom: 21600
Blocpdb> 163 atoms in block 139
Block first atom: 21740
Blocpdb> 162 atoms in block 140
Block first atom: 21903
Blocpdb> 194 atoms in block 141
Block first atom: 22065
Blocpdb> 157 atoms in block 142
Block first atom: 22259
Blocpdb> 162 atoms in block 143
Block first atom: 22416
Blocpdb> 140 atoms in block 144
Block first atom: 22578
Blocpdb> 157 atoms in block 145
Block first atom: 22718
Blocpdb> 168 atoms in block 146
Block first atom: 22875
Blocpdb> 140 atoms in block 147
Block first atom: 23043
Blocpdb> 158 atoms in block 148
Block first atom: 23183
Blocpdb> 150 atoms in block 149
Block first atom: 23341
Blocpdb> 162 atoms in block 150
Block first atom: 23491
Blocpdb> 167 atoms in block 151
Block first atom: 23653
Blocpdb> 179 atoms in block 152
Block first atom: 23820
Blocpdb> 161 atoms in block 153
Block first atom: 23999
Blocpdb> 184 atoms in block 154
Block first atom: 24160
Blocpdb> 140 atoms in block 155
Block first atom: 24344
Blocpdb> 160 atoms in block 156
Block first atom: 24484
Blocpdb> 157 atoms in block 157
Block first atom: 24644
Blocpdb> 146 atoms in block 158
Block first atom: 24801
Blocpdb> 150 atoms in block 159
Block first atom: 24947
Blocpdb> 20 atoms in block 160
Block first atom: 25097
Blocpdb> 196 atoms in block 161
Block first atom: 25117
Blocpdb> 173 atoms in block 162
Block first atom: 25313
Blocpdb> 142 atoms in block 163
Block first atom: 25486
Blocpdb> 176 atoms in block 164
Block first atom: 25628
Blocpdb> 157 atoms in block 165
Block first atom: 25804
Blocpdb> 173 atoms in block 166
Block first atom: 25961
Blocpdb> 165 atoms in block 167
Block first atom: 26134
Blocpdb> 168 atoms in block 168
Block first atom: 26299
Blocpdb> 165 atoms in block 169
Block first atom: 26467
Blocpdb> 158 atoms in block 170
Block first atom: 26632
Blocpdb> 153 atoms in block 171
Block first atom: 26790
Blocpdb> 145 atoms in block 172
Block first atom: 26943
Blocpdb> 152 atoms in block 173
Block first atom: 27088
Blocpdb> 180 atoms in block 174
Block first atom: 27240
Blocpdb> 167 atoms in block 175
Block first atom: 27420
Blocpdb> 150 atoms in block 176
Block first atom: 27587
Blocpdb> 142 atoms in block 177
Block first atom: 27737
Blocpdb> 140 atoms in block 178
Block first atom: 27879
Blocpdb> 163 atoms in block 179
Block first atom: 28019
Blocpdb> 162 atoms in block 180
Block first atom: 28182
Blocpdb> 194 atoms in block 181
Block first atom: 28344
Blocpdb> 157 atoms in block 182
Block first atom: 28538
Blocpdb> 162 atoms in block 183
Block first atom: 28695
Blocpdb> 140 atoms in block 184
Block first atom: 28857
Blocpdb> 157 atoms in block 185
Block first atom: 28997
Blocpdb> 168 atoms in block 186
Block first atom: 29154
Blocpdb> 140 atoms in block 187
Block first atom: 29322
Blocpdb> 158 atoms in block 188
Block first atom: 29462
Blocpdb> 150 atoms in block 189
Block first atom: 29620
Blocpdb> 162 atoms in block 190
Block first atom: 29770
Blocpdb> 167 atoms in block 191
Block first atom: 29932
Blocpdb> 179 atoms in block 192
Block first atom: 30099
Blocpdb> 161 atoms in block 193
Block first atom: 30278
Blocpdb> 184 atoms in block 194
Block first atom: 30439
Blocpdb> 140 atoms in block 195
Block first atom: 30623
Blocpdb> 160 atoms in block 196
Block first atom: 30763
Blocpdb> 157 atoms in block 197
Block first atom: 30923
Blocpdb> 146 atoms in block 198
Block first atom: 31080
Blocpdb> 150 atoms in block 199
Block first atom: 31226
Blocpdb> 20 atoms in block 200
Block first atom: 31375
Blocpdb> 200 blocks.
Blocpdb> At most, 196 atoms in each of them.
Blocpdb> At least, 20 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: 55726525 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 0m0.191s
user 0m0.188s
sys 0m0.000s
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: October 18th, 2018.
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