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LOGs for ID: 22042815305356454

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 = 22042815305356454.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 22042815305356454.atom to be opened. Openam> File opened: 22042815305356454.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 = 3133 First residue number = 15 Last residue number = 1136 Number of atoms found = 24403 Mean number per residue = 7.8 Pdbmat> Coordinate statistics: = 115.507204 +/- 24.971298 From: 36.603000 To: 169.251000 = 115.284855 +/- 26.842112 From: 53.428000 To: 192.790000 = 115.587419 +/- 32.409396 From: 44.027000 To: 194.056000 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 1.6557 % Filled. Pdbmat> 8814078 non-zero elements. Pdbmat> 963240 atom-atom interactions. Pdbmat> Number per atom= 78.94 +/- 19.34 Maximum number = 125 Minimum number = 13 Pdbmat> Matrix trace = 1.926480E+07 Pdbmat> Larger element = 479.153 Pdbmat> 0 elements larger than +/- 1.0E+10 Pdbmat> Normal end. automatic determination of NRBL (NRBL = nresidues/200 + 1) 3133 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 = 22042815305356454.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 22042815305356454.atom to be opened. Openam> file on opening on unit 11: 22042815305356454.atom Blocpdb> Coordinate file in PDB format. Blocpdb> 24403 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> 3133 residues. Blocpdb> 29 atoms in block 1 Block first atom: 1 Blocpdb> 128 atoms in block 2 Block first atom: 30 Blocpdb> 132 atoms in block 3 Block first atom: 158 Blocpdb> 105 atoms in block 4 Block first atom: 290 Blocpdb> 137 atoms in block 5 Block first atom: 395 Blocpdb> 121 atoms in block 6 Block first atom: 532 Blocpdb> 119 atoms in block 7 Block first atom: 653 Blocpdb> 132 atoms in block 8 Block first atom: 772 Blocpdb> 19 atoms in block 9 Block first atom: 904 Blocpdb> 135 atoms in block 10 Block first atom: 923 Blocpdb> 6 atoms in block 11 Block first atom: 1058 Blocpdb> 139 atoms in block 12 Block first atom: 1064 Blocpdb> 67 atoms in block 13 Block first atom: 1203 Blocpdb> 120 atoms in block 14 Block first atom: 1270 Blocpdb> 117 atoms in block 15 Block first atom: 1390 Blocpdb> 119 atoms in block 16 Block first atom: 1507 Blocpdb> 132 atoms in block 17 Block first atom: 1626 Blocpdb> 114 atoms in block 18 Block first atom: 1758 Blocpdb> 134 atoms in block 19 Block first atom: 1872 Blocpdb> 128 atoms in block 20 Block first atom: 2006 Blocpdb> 127 atoms in block 21 Block first atom: 2134 Blocpdb> 131 atoms in block 22 Block first atom: 2261 Blocpdb> 124 atoms in block 23 Block first atom: 2392 Blocpdb> 125 atoms in block 24 Block first atom: 2516 Blocpdb> 125 atoms in block 25 Block first atom: 2641 Blocpdb> 128 atoms in block 26 Block first atom: 2766 Blocpdb> 116 atoms in block 27 Block first atom: 2894 Blocpdb> 148 atoms in block 28 Block first atom: 3010 Blocpdb> 127 atoms in block 29 Block first atom: 3158 Blocpdb> 128 atoms in block 30 Block first atom: 3285 Blocpdb> 126 atoms in block 31 Block first atom: 3413 Blocpdb> 115 atoms in block 32 Block first atom: 3539 Blocpdb> 131 atoms in block 33 Block first atom: 3654 Blocpdb> 116 atoms in block 34 Block first atom: 3785 Blocpdb> 126 atoms in block 35 Block first atom: 3901 Blocpdb> 124 atoms in block 36 Block first atom: 4027 Blocpdb> 110 atoms in block 37 Block first atom: 4151 Blocpdb> 84 atoms in block 38 Block first atom: 4261 Blocpdb> 132 atoms in block 39 Block first atom: 4345 Blocpdb> 118 atoms in block 40 Block first atom: 4477 Blocpdb> 82 atoms in block 41 Block first atom: 4595 Blocpdb> 115 atoms in block 42 Block first atom: 4677 Blocpdb> 121 atoms in block 43 Block first atom: 4792 Blocpdb> 116 atoms in block 44 Block first atom: 4913 Blocpdb> 117 atoms in block 45 Block first atom: 5029 Blocpdb> 127 atoms in block 46 Block first atom: 5146 Blocpdb> 124 atoms in block 47 Block first atom: 5273 Blocpdb> 130 atoms in block 48 Block first atom: 5397 Blocpdb> 122 atoms in block 49 Block first atom: 5527 Blocpdb> 102 atoms in block 50 Block first atom: 5649 Blocpdb> 91 atoms in block 51 Block first atom: 5751 Blocpdb> 120 atoms in block 52 Block first atom: 5842 Blocpdb> 121 atoms in block 53 Block first atom: 5962 Blocpdb> 108 atoms in block 54 Block first atom: 6083 Blocpdb> 126 atoms in block 55 Block first atom: 6191 Blocpdb> 135 atoms in block 56 Block first atom: 6317 Blocpdb> 87 atoms in block 57 Block first atom: 6452 Blocpdb> 117 atoms in block 58 Block first atom: 6539 Blocpdb> 116 atoms in block 59 Block first atom: 6656 Blocpdb> 126 atoms in block 60 Block first atom: 6772 Blocpdb> 133 atoms in block 61 Block first atom: 6898 Blocpdb> 121 atoms in block 62 Block first atom: 7031 Blocpdb> 117 atoms in block 63 Block first atom: 7152 Blocpdb> 126 atoms in block 64 Block first atom: 7269 Blocpdb> 123 atoms in block 65 Block first atom: 7395 Blocpdb> 118 atoms in block 66 Block first atom: 7518 Blocpdb> 137 atoms in block 67 Block first atom: 7636 Blocpdb> 136 atoms in block 68 Block first atom: 7773 Blocpdb> 114 atoms in block 69 Block first atom: 7909 Blocpdb> 34 atoms in block 70 Block first atom: 8023 Blocpdb> 29 atoms in block 71 Block first atom: 8057 Blocpdb> 131 atoms in block 72 Block first atom: 8086 Blocpdb> 132 atoms in block 73 Block first atom: 8217 Blocpdb> 120 atoms in block 74 Block first atom: 8349 Blocpdb> 131 atoms in block 75 Block first atom: 8469 Blocpdb> 129 atoms in block 76 Block first atom: 8600 Blocpdb> 119 atoms in block 77 Block first atom: 8729 Blocpdb> 128 atoms in block 78 Block first atom: 8848 Blocpdb> 28 atoms in block 79 Block first atom: 8976 Blocpdb> 132 atoms in block 80 Block first atom: 9004 Blocpdb> 27 atoms in block 81 Block first atom: 9136 Blocpdb> 145 atoms in block 82 Block first atom: 9163 Blocpdb> 76 atoms in block 83 Block first atom: 9308 Blocpdb> 124 atoms in block 84 Block first atom: 9384 Blocpdb> 127 atoms in block 85 Block first atom: 9508 Blocpdb> 116 atoms in block 86 Block first atom: 9635 Blocpdb> 133 atoms in block 87 Block first atom: 9751 Blocpdb> 114 atoms in block 88 Block first atom: 9884 Blocpdb> 131 atoms in block 89 Block first atom: 9998 Blocpdb> 131 atoms in block 90 Block first atom: 10129 Blocpdb> 123 atoms in block 91 Block first atom: 10260 Blocpdb> 136 atoms in block 92 Block first atom: 10383 Blocpdb> 125 atoms in block 93 Block first atom: 10519 Blocpdb> 125 atoms in block 94 Block first atom: 10644 Blocpdb> 124 atoms in block 95 Block first atom: 10769 Blocpdb> 131 atoms in block 96 Block first atom: 10893 Blocpdb> 116 atoms in block 97 Block first atom: 11024 Blocpdb> 145 atoms in block 98 Block first atom: 11140 Blocpdb> 127 atoms in block 99 Block first atom: 11285 Blocpdb> 123 atoms in block 100 Block first atom: 11412 Blocpdb> 131 atoms in block 101 Block first atom: 11535 Blocpdb> 115 atoms in block 102 Block first atom: 11666 Blocpdb> 127 atoms in block 103 Block first atom: 11781 Blocpdb> 116 atoms in block 104 Block first atom: 11908 Blocpdb> 132 atoms in block 105 Block first atom: 12024 Blocpdb> 123 atoms in block 106 Block first atom: 12156 Blocpdb> 107 atoms in block 107 Block first atom: 12279 Blocpdb> 93 atoms in block 108 Block first atom: 12386 Blocpdb> 132 atoms in block 109 Block first atom: 12479 Blocpdb> 118 atoms in block 110 Block first atom: 12611 Blocpdb> 89 atoms in block 111 Block first atom: 12729 Blocpdb> 115 atoms in block 112 Block first atom: 12818 Blocpdb> 121 atoms in block 113 Block first atom: 12933 Blocpdb> 116 atoms in block 114 Block first atom: 13054 Blocpdb> 117 atoms in block 115 Block first atom: 13170 Blocpdb> 127 atoms in block 116 Block first atom: 13287 Blocpdb> 124 atoms in block 117 Block first atom: 13414 Blocpdb> 130 atoms in block 118 Block first atom: 13538 Blocpdb> 87 atoms in block 119 Block first atom: 13668 Blocpdb> 134 atoms in block 120 Block first atom: 13755 Blocpdb> 120 atoms in block 121 Block first atom: 13889 Blocpdb> 120 atoms in block 122 Block first atom: 14009 Blocpdb> 121 atoms in block 123 Block first atom: 14129 Blocpdb> 108 atoms in block 124 Block first atom: 14250 Blocpdb> 126 atoms in block 125 Block first atom: 14358 Blocpdb> 135 atoms in block 126 Block first atom: 14484 Blocpdb> 109 atoms in block 127 Block first atom: 14619 Blocpdb> 117 atoms in block 128 Block first atom: 14728 Blocpdb> 116 atoms in block 129 Block first atom: 14845 Blocpdb> 126 atoms in block 130 Block first atom: 14961 Blocpdb> 133 atoms in block 131 Block first atom: 15087 Blocpdb> 121 atoms in block 132 Block first atom: 15220 Blocpdb> 117 atoms in block 133 Block first atom: 15341 Blocpdb> 126 atoms in block 134 Block first atom: 15458 Blocpdb> 123 atoms in block 135 Block first atom: 15584 Blocpdb> 118 atoms in block 136 Block first atom: 15707 Blocpdb> 137 atoms in block 137 Block first atom: 15825 Blocpdb> 136 atoms in block 138 Block first atom: 15962 Blocpdb> 114 atoms in block 139 Block first atom: 16098 Blocpdb> 34 atoms in block 140 Block first atom: 16212 Blocpdb> 29 atoms in block 141 Block first atom: 16246 Blocpdb> 131 atoms in block 142 Block first atom: 16275 Blocpdb> 132 atoms in block 143 Block first atom: 16406 Blocpdb> 120 atoms in block 144 Block first atom: 16538 Blocpdb> 25 atoms in block 145 Block first atom: 16658 Blocpdb> 125 atoms in block 146 Block first atom: 16683 Blocpdb> 127 atoms in block 147 Block first atom: 16808 Blocpdb> 120 atoms in block 148 Block first atom: 16935 Blocpdb> 121 atoms in block 149 Block first atom: 17055 Blocpdb> 135 atoms in block 150 Block first atom: 17176 Blocpdb> 33 atoms in block 151 Block first atom: 17311 Blocpdb> 145 atoms in block 152 Block first atom: 17344 Blocpdb> 76 atoms in block 153 Block first atom: 17489 Blocpdb> 120 atoms in block 154 Block first atom: 17565 Blocpdb> 125 atoms in block 155 Block first atom: 17685 Blocpdb> 116 atoms in block 156 Block first atom: 17810 Blocpdb> 133 atoms in block 157 Block first atom: 17926 Blocpdb> 114 atoms in block 158 Block first atom: 18059 Blocpdb> 131 atoms in block 159 Block first atom: 18173 Blocpdb> 131 atoms in block 160 Block first atom: 18304 Blocpdb> 123 atoms in block 161 Block first atom: 18435 Blocpdb> 136 atoms in block 162 Block first atom: 18558 Blocpdb> 125 atoms in block 163 Block first atom: 18694 Blocpdb> 125 atoms in block 164 Block first atom: 18819 Blocpdb> 124 atoms in block 165 Block first atom: 18944 Blocpdb> 131 atoms in block 166 Block first atom: 19068 Blocpdb> 116 atoms in block 167 Block first atom: 19199 Blocpdb> 145 atoms in block 168 Block first atom: 19315 Blocpdb> 127 atoms in block 169 Block first atom: 19460 Blocpdb> 123 atoms in block 170 Block first atom: 19587 Blocpdb> 131 atoms in block 171 Block first atom: 19710 Blocpdb> 115 atoms in block 172 Block first atom: 19841 Blocpdb> 127 atoms in block 173 Block first atom: 19956 Blocpdb> 116 atoms in block 174 Block first atom: 20083 Blocpdb> 132 atoms in block 175 Block first atom: 20199 Blocpdb> 123 atoms in block 176 Block first atom: 20331 Blocpdb> 107 atoms in block 177 Block first atom: 20454 Blocpdb> 93 atoms in block 178 Block first atom: 20561 Blocpdb> 132 atoms in block 179 Block first atom: 20654 Blocpdb> 118 atoms in block 180 Block first atom: 20786 Blocpdb> 89 atoms in block 181 Block first atom: 20904 Blocpdb> 115 atoms in block 182 Block first atom: 20993 Blocpdb> 121 atoms in block 183 Block first atom: 21108 Blocpdb> 116 atoms in block 184 Block first atom: 21229 Blocpdb> 117 atoms in block 185 Block first atom: 21345 Blocpdb> 127 atoms in block 186 Block first atom: 21462 Blocpdb> 124 atoms in block 187 Block first atom: 21589 Blocpdb> 130 atoms in block 188 Block first atom: 21713 Blocpdb> 122 atoms in block 189 Block first atom: 21843 Blocpdb> 107 atoms in block 190 Block first atom: 21965 Blocpdb> 114 atoms in block 191 Block first atom: 22072 Blocpdb> 120 atoms in block 192 Block first atom: 22186 Blocpdb> 121 atoms in block 193 Block first atom: 22306 Blocpdb> 108 atoms in block 194 Block first atom: 22427 Blocpdb> 126 atoms in block 195 Block first atom: 22535 Blocpdb> 135 atoms in block 196 Block first atom: 22661 Blocpdb> 90 atoms in block 197 Block first atom: 22796 Blocpdb> 117 atoms in block 198 Block first atom: 22886 Blocpdb> 116 atoms in block 199 Block first atom: 23003 Blocpdb> 126 atoms in block 200 Block first atom: 23119 Blocpdb> 133 atoms in block 201 Block first atom: 23245 Blocpdb> 121 atoms in block 202 Block first atom: 23378 Blocpdb> 117 atoms in block 203 Block first atom: 23499 Blocpdb> 126 atoms in block 204 Block first atom: 23616 Blocpdb> 123 atoms in block 205 Block first atom: 23742 Blocpdb> 118 atoms in block 206 Block first atom: 23865 Blocpdb> 137 atoms in block 207 Block first atom: 23983 Blocpdb> 136 atoms in block 208 Block first atom: 24120 Blocpdb> 114 atoms in block 209 Block first atom: 24256 Blocpdb> 34 atoms in block 210 Block first atom: 24369 Blocpdb> 210 blocks. Blocpdb> At most, 148 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: 32701933 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 0m0.094s user 0m0.092s sys 0m0.000s




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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.