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LOGs for ID: 22061510211944333

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 = 22061510211944333.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 22061510211944333.atom to be opened. Openam> File opened: 22061510211944333.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 = 3096 First residue number = 15 Last residue number = 1136 Number of atoms found = 24075 Mean number per residue = 7.8 Pdbmat> Coordinate statistics: = 115.498150 +/- 22.316477 From: 54.448000 To: 184.687000 = 115.500505 +/- 22.315437 From: 66.536000 To: 190.195000 = 115.320110 +/- 37.421531 From: 29.357000 To: 185.450000 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 1.8898 % Filled. Pdbmat> 8707688 non-zero elements. Pdbmat> 951612 atom-atom interactions. Pdbmat> Number per atom= 79.05 +/- 19.32 Maximum number = 125 Minimum number = 10 Pdbmat> Matrix trace = 1.903224E+07 Pdbmat> Larger element = 494.140 Pdbmat> 0 elements larger than +/- 1.0E+10 Pdbmat> Normal end. automatic determination of NRBL (NRBL = nresidues/200 + 1) 3096 non-zero elements, NRBL set to 16 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 = 22061510211944333.atom Eigenvector OUTPut file = matrix.eigenrtb Nb of VECTors required = 106 EigeNVALues chosen = LOWE Type of SUBStructuring = NONE Nb of residues per BLOck = 16 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 22061510211944333.atom to be opened. Openam> file on opening on unit 11: 22061510211944333.atom Blocpdb> Coordinate file in PDB format. Blocpdb> 24075 atoms picked in pdb file. Blocpdb> All masses set to unity. Blocpdb> Coordinate file is rewritten. Blocpdb> Substructuring: Blocpdb> 16 residue(s) per block. Blocpdb> 3096 residues. Blocpdb> 29 atoms in block 1 Block first atom: 1 Blocpdb> 131 atoms in block 2 Block first atom: 30 Blocpdb> 132 atoms in block 3 Block first atom: 161 Blocpdb> 97 atoms in block 4 Block first atom: 293 Blocpdb> 137 atoms in block 5 Block first atom: 390 Blocpdb> 125 atoms in block 6 Block first atom: 527 Blocpdb> 119 atoms in block 7 Block first atom: 652 Blocpdb> 132 atoms in block 8 Block first atom: 771 Blocpdb> 19 atoms in block 9 Block first atom: 903 Blocpdb> 135 atoms in block 10 Block first atom: 922 Blocpdb> 6 atoms in block 11 Block first atom: 1057 Blocpdb> 143 atoms in block 12 Block first atom: 1063 Blocpdb> 64 atoms in block 13 Block first atom: 1206 Blocpdb> 120 atoms in block 14 Block first atom: 1270 Blocpdb> 123 atoms in block 15 Block first atom: 1390 Blocpdb> 120 atoms in block 16 Block first atom: 1513 Blocpdb> 130 atoms in block 17 Block first atom: 1633 Blocpdb> 118 atoms in block 18 Block first atom: 1763 Blocpdb> 132 atoms in block 19 Block first atom: 1881 Blocpdb> 127 atoms in block 20 Block first atom: 2013 Blocpdb> 126 atoms in block 21 Block first atom: 2140 Blocpdb> 134 atoms in block 22 Block first atom: 2266 Blocpdb> 123 atoms in block 23 Block first atom: 2400 Blocpdb> 129 atoms in block 24 Block first atom: 2523 Blocpdb> 118 atoms in block 25 Block first atom: 2652 Blocpdb> 130 atoms in block 26 Block first atom: 2770 Blocpdb> 118 atoms in block 27 Block first atom: 2900 Blocpdb> 151 atoms in block 28 Block first atom: 3018 Blocpdb> 122 atoms in block 29 Block first atom: 3169 Blocpdb> 126 atoms in block 30 Block first atom: 3291 Blocpdb> 129 atoms in block 31 Block first atom: 3417 Blocpdb> 117 atoms in block 32 Block first atom: 3546 Blocpdb> 126 atoms in block 33 Block first atom: 3663 Blocpdb> 116 atoms in block 34 Block first atom: 3789 Blocpdb> 125 atoms in block 35 Block first atom: 3905 Blocpdb> 128 atoms in block 36 Block first atom: 4030 Blocpdb> 106 atoms in block 37 Block first atom: 4158 Blocpdb> 77 atoms in block 38 Block first atom: 4264 Blocpdb> 132 atoms in block 39 Block first atom: 4341 Blocpdb> 118 atoms in block 40 Block first atom: 4473 Blocpdb> 82 atoms in block 41 Block first atom: 4591 Blocpdb> 116 atoms in block 42 Block first atom: 4673 Blocpdb> 120 atoms in block 43 Block first atom: 4789 Blocpdb> 118 atoms in block 44 Block first atom: 4909 Blocpdb> 117 atoms in block 45 Block first atom: 5027 Blocpdb> 123 atoms in block 46 Block first atom: 5144 Blocpdb> 127 atoms in block 47 Block first atom: 5267 Blocpdb> 127 atoms in block 48 Block first atom: 5394 Blocpdb> 125 atoms in block 49 Block first atom: 5521 Blocpdb> 91 atoms in block 50 Block first atom: 5646 Blocpdb> 91 atoms in block 51 Block first atom: 5737 Blocpdb> 120 atoms in block 52 Block first atom: 5828 Blocpdb> 121 atoms in block 53 Block first atom: 5948 Blocpdb> 108 atoms in block 54 Block first atom: 6069 Blocpdb> 126 atoms in block 55 Block first atom: 6177 Blocpdb> 135 atoms in block 56 Block first atom: 6303 Blocpdb> 84 atoms in block 57 Block first atom: 6438 Blocpdb> 117 atoms in block 58 Block first atom: 6522 Blocpdb> 116 atoms in block 59 Block first atom: 6639 Blocpdb> 122 atoms in block 60 Block first atom: 6755 Blocpdb> 133 atoms in block 61 Block first atom: 6877 Blocpdb> 121 atoms in block 62 Block first atom: 7010 Blocpdb> 117 atoms in block 63 Block first atom: 7131 Blocpdb> 126 atoms in block 64 Block first atom: 7248 Blocpdb> 123 atoms in block 65 Block first atom: 7374 Blocpdb> 118 atoms in block 66 Block first atom: 7497 Blocpdb> 133 atoms in block 67 Block first atom: 7615 Blocpdb> 133 atoms in block 68 Block first atom: 7748 Blocpdb> 111 atoms in block 69 Block first atom: 7881 Blocpdb> 34 atoms in block 70 Block first atom: 7992 Blocpdb> 29 atoms in block 71 Block first atom: 8026 Blocpdb> 131 atoms in block 72 Block first atom: 8055 Blocpdb> 132 atoms in block 73 Block first atom: 8186 Blocpdb> 97 atoms in block 74 Block first atom: 8318 Blocpdb> 137 atoms in block 75 Block first atom: 8415 Blocpdb> 125 atoms in block 76 Block first atom: 8552 Blocpdb> 119 atoms in block 77 Block first atom: 8677 Blocpdb> 132 atoms in block 78 Block first atom: 8796 Blocpdb> 19 atoms in block 79 Block first atom: 8928 Blocpdb> 135 atoms in block 80 Block first atom: 8947 Blocpdb> 6 atoms in block 81 Block first atom: 9082 Blocpdb> 143 atoms in block 82 Block first atom: 9088 Blocpdb> 64 atoms in block 83 Block first atom: 9231 Blocpdb> 120 atoms in block 84 Block first atom: 9295 Blocpdb> 123 atoms in block 85 Block first atom: 9415 Blocpdb> 120 atoms in block 86 Block first atom: 9538 Blocpdb> 130 atoms in block 87 Block first atom: 9658 Blocpdb> 118 atoms in block 88 Block first atom: 9788 Blocpdb> 132 atoms in block 89 Block first atom: 9906 Blocpdb> 127 atoms in block 90 Block first atom: 10038 Blocpdb> 126 atoms in block 91 Block first atom: 10165 Blocpdb> 134 atoms in block 92 Block first atom: 10291 Blocpdb> 123 atoms in block 93 Block first atom: 10425 Blocpdb> 129 atoms in block 94 Block first atom: 10548 Blocpdb> 118 atoms in block 95 Block first atom: 10677 Blocpdb> 130 atoms in block 96 Block first atom: 10795 Blocpdb> 118 atoms in block 97 Block first atom: 10925 Blocpdb> 151 atoms in block 98 Block first atom: 11043 Blocpdb> 122 atoms in block 99 Block first atom: 11194 Blocpdb> 126 atoms in block 100 Block first atom: 11316 Blocpdb> 129 atoms in block 101 Block first atom: 11442 Blocpdb> 117 atoms in block 102 Block first atom: 11571 Blocpdb> 126 atoms in block 103 Block first atom: 11688 Blocpdb> 116 atoms in block 104 Block first atom: 11814 Blocpdb> 125 atoms in block 105 Block first atom: 11930 Blocpdb> 128 atoms in block 106 Block first atom: 12055 Blocpdb> 106 atoms in block 107 Block first atom: 12183 Blocpdb> 77 atoms in block 108 Block first atom: 12289 Blocpdb> 132 atoms in block 109 Block first atom: 12366 Blocpdb> 118 atoms in block 110 Block first atom: 12498 Blocpdb> 82 atoms in block 111 Block first atom: 12616 Blocpdb> 116 atoms in block 112 Block first atom: 12698 Blocpdb> 120 atoms in block 113 Block first atom: 12814 Blocpdb> 118 atoms in block 114 Block first atom: 12934 Blocpdb> 117 atoms in block 115 Block first atom: 13052 Blocpdb> 123 atoms in block 116 Block first atom: 13169 Blocpdb> 127 atoms in block 117 Block first atom: 13292 Blocpdb> 127 atoms in block 118 Block first atom: 13419 Blocpdb> 125 atoms in block 119 Block first atom: 13546 Blocpdb> 91 atoms in block 120 Block first atom: 13671 Blocpdb> 91 atoms in block 121 Block first atom: 13762 Blocpdb> 120 atoms in block 122 Block first atom: 13853 Blocpdb> 121 atoms in block 123 Block first atom: 13973 Blocpdb> 108 atoms in block 124 Block first atom: 14094 Blocpdb> 126 atoms in block 125 Block first atom: 14202 Blocpdb> 135 atoms in block 126 Block first atom: 14328 Blocpdb> 84 atoms in block 127 Block first atom: 14463 Blocpdb> 117 atoms in block 128 Block first atom: 14547 Blocpdb> 116 atoms in block 129 Block first atom: 14664 Blocpdb> 122 atoms in block 130 Block first atom: 14780 Blocpdb> 133 atoms in block 131 Block first atom: 14902 Blocpdb> 121 atoms in block 132 Block first atom: 15035 Blocpdb> 117 atoms in block 133 Block first atom: 15156 Blocpdb> 126 atoms in block 134 Block first atom: 15273 Blocpdb> 123 atoms in block 135 Block first atom: 15399 Blocpdb> 118 atoms in block 136 Block first atom: 15522 Blocpdb> 133 atoms in block 137 Block first atom: 15640 Blocpdb> 133 atoms in block 138 Block first atom: 15773 Blocpdb> 111 atoms in block 139 Block first atom: 15906 Blocpdb> 34 atoms in block 140 Block first atom: 16017 Blocpdb> 29 atoms in block 141 Block first atom: 16051 Blocpdb> 131 atoms in block 142 Block first atom: 16080 Blocpdb> 132 atoms in block 143 Block first atom: 16211 Blocpdb> 97 atoms in block 144 Block first atom: 16343 Blocpdb> 137 atoms in block 145 Block first atom: 16440 Blocpdb> 125 atoms in block 146 Block first atom: 16577 Blocpdb> 119 atoms in block 147 Block first atom: 16702 Blocpdb> 132 atoms in block 148 Block first atom: 16821 Blocpdb> 19 atoms in block 149 Block first atom: 16953 Blocpdb> 135 atoms in block 150 Block first atom: 16972 Blocpdb> 6 atoms in block 151 Block first atom: 17107 Blocpdb> 143 atoms in block 152 Block first atom: 17113 Blocpdb> 64 atoms in block 153 Block first atom: 17256 Blocpdb> 120 atoms in block 154 Block first atom: 17320 Blocpdb> 123 atoms in block 155 Block first atom: 17440 Blocpdb> 120 atoms in block 156 Block first atom: 17563 Blocpdb> 130 atoms in block 157 Block first atom: 17683 Blocpdb> 118 atoms in block 158 Block first atom: 17813 Blocpdb> 132 atoms in block 159 Block first atom: 17931 Blocpdb> 127 atoms in block 160 Block first atom: 18063 Blocpdb> 126 atoms in block 161 Block first atom: 18190 Blocpdb> 134 atoms in block 162 Block first atom: 18316 Blocpdb> 123 atoms in block 163 Block first atom: 18450 Blocpdb> 129 atoms in block 164 Block first atom: 18573 Blocpdb> 118 atoms in block 165 Block first atom: 18702 Blocpdb> 130 atoms in block 166 Block first atom: 18820 Blocpdb> 118 atoms in block 167 Block first atom: 18950 Blocpdb> 151 atoms in block 168 Block first atom: 19068 Blocpdb> 122 atoms in block 169 Block first atom: 19219 Blocpdb> 126 atoms in block 170 Block first atom: 19341 Blocpdb> 129 atoms in block 171 Block first atom: 19467 Blocpdb> 117 atoms in block 172 Block first atom: 19596 Blocpdb> 126 atoms in block 173 Block first atom: 19713 Blocpdb> 116 atoms in block 174 Block first atom: 19839 Blocpdb> 125 atoms in block 175 Block first atom: 19955 Blocpdb> 128 atoms in block 176 Block first atom: 20080 Blocpdb> 106 atoms in block 177 Block first atom: 20208 Blocpdb> 77 atoms in block 178 Block first atom: 20314 Blocpdb> 132 atoms in block 179 Block first atom: 20391 Blocpdb> 118 atoms in block 180 Block first atom: 20523 Blocpdb> 82 atoms in block 181 Block first atom: 20641 Blocpdb> 116 atoms in block 182 Block first atom: 20723 Blocpdb> 120 atoms in block 183 Block first atom: 20839 Blocpdb> 118 atoms in block 184 Block first atom: 20959 Blocpdb> 117 atoms in block 185 Block first atom: 21077 Blocpdb> 123 atoms in block 186 Block first atom: 21194 Blocpdb> 127 atoms in block 187 Block first atom: 21317 Blocpdb> 127 atoms in block 188 Block first atom: 21444 Blocpdb> 125 atoms in block 189 Block first atom: 21571 Blocpdb> 91 atoms in block 190 Block first atom: 21696 Blocpdb> 91 atoms in block 191 Block first atom: 21787 Blocpdb> 120 atoms in block 192 Block first atom: 21878 Blocpdb> 121 atoms in block 193 Block first atom: 21998 Blocpdb> 108 atoms in block 194 Block first atom: 22119 Blocpdb> 126 atoms in block 195 Block first atom: 22227 Blocpdb> 135 atoms in block 196 Block first atom: 22353 Blocpdb> 84 atoms in block 197 Block first atom: 22488 Blocpdb> 117 atoms in block 198 Block first atom: 22572 Blocpdb> 116 atoms in block 199 Block first atom: 22689 Blocpdb> 122 atoms in block 200 Block first atom: 22805 Blocpdb> 133 atoms in block 201 Block first atom: 22927 Blocpdb> 121 atoms in block 202 Block first atom: 23060 Blocpdb> 117 atoms in block 203 Block first atom: 23181 Blocpdb> 126 atoms in block 204 Block first atom: 23298 Blocpdb> 123 atoms in block 205 Block first atom: 23424 Blocpdb> 118 atoms in block 206 Block first atom: 23547 Blocpdb> 133 atoms in block 207 Block first atom: 23665 Blocpdb> 133 atoms in block 208 Block first atom: 23798 Blocpdb> 111 atoms in block 209 Block first atom: 23931 Blocpdb> 34 atoms in block 210 Block first atom: 24041 Blocpdb> 210 blocks. Blocpdb> At most, 151 atoms in each of them. Blocpdb> At least, 6 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: 32923135 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 0m0.163s user 0m0.160s sys 0m0.000s




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Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: October 18th, 2018.