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LOGs for ID: 22021417192141187

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 = 22021417192141187.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 22021417192141187.atom to be opened. Openam> File opened: 22021417192141187.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 = 1960 First residue number = 1 Last residue number = 478 Number of atoms found = 31430 Mean number per residue = 16.0 Pdbmat> Coordinate statistics: = 138.065595 +/- 16.806441 From: 92.045000 To: 181.273000 = 138.086755 +/- 16.805236 From: 91.227000 To: 179.312000 = 121.952540 +/- 37.177019 From: 60.000000 To: 214.621000 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 15.3388 % Filled. Pdbmat> 23066792 non-zero elements. Pdbmat> 2542473 atom-atom interactions. Pdbmat> Number per atom= 161.79 +/- 41.93 Maximum number = 246 Minimum number = 19 Pdbmat> Matrix trace = 5.084946E+07 Pdbmat> Larger element = 957.399 Pdbmat> 0 elements larger than +/- 1.0E+10 Pdbmat> Normal end. automatic determination of NRBL (NRBL = nresidues/200 + 1) 1960 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 = 22021417192141187.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 22021417192141187.atom to be opened. Openam> file on opening on unit 11: 22021417192141187.atom Blocpdb> Coordinate file in PDB format. Blocpdb> 31430 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> 1960 residues. Blocpdb> 196 atoms in block 1 Block first atom: 1 Blocpdb> 173 atoms in block 2 Block first atom: 197 Blocpdb> 141 atoms in block 3 Block first atom: 370 Blocpdb> 176 atoms in block 4 Block first atom: 511 Blocpdb> 157 atoms in block 5 Block first atom: 687 Blocpdb> 173 atoms in block 6 Block first atom: 844 Blocpdb> 164 atoms in block 7 Block first atom: 1017 Blocpdb> 168 atoms in block 8 Block first atom: 1181 Blocpdb> 165 atoms in block 9 Block first atom: 1349 Blocpdb> 158 atoms in block 10 Block first atom: 1514 Blocpdb> 151 atoms in block 11 Block first atom: 1672 Blocpdb> 140 atoms in block 12 Block first atom: 1823 Blocpdb> 152 atoms in block 13 Block first atom: 1963 Blocpdb> 179 atoms in block 14 Block first atom: 2115 Blocpdb> 167 atoms in block 15 Block first atom: 2294 Blocpdb> 150 atoms in block 16 Block first atom: 2461 Blocpdb> 142 atoms in block 17 Block first atom: 2611 Blocpdb> 140 atoms in block 18 Block first atom: 2753 Blocpdb> 164 atoms in block 19 Block first atom: 2893 Blocpdb> 162 atoms in block 20 Block first atom: 3057 Blocpdb> 194 atoms in block 21 Block first atom: 3219 Blocpdb> 157 atoms in block 22 Block first atom: 3413 Blocpdb> 162 atoms in block 23 Block first atom: 3570 Blocpdb> 140 atoms in block 24 Block first atom: 3732 Blocpdb> 157 atoms in block 25 Block first atom: 3872 Blocpdb> 168 atoms in block 26 Block first atom: 4029 Blocpdb> 140 atoms in block 27 Block first atom: 4197 Blocpdb> 158 atoms in block 28 Block first atom: 4337 Blocpdb> 150 atoms in block 29 Block first atom: 4495 Blocpdb> 162 atoms in block 30 Block first atom: 4645 Blocpdb> 167 atoms in block 31 Block first atom: 4807 Blocpdb> 179 atoms in block 32 Block first atom: 4974 Blocpdb> 24 atoms in block 33 Block first atom: 5153 Blocpdb> 161 atoms in block 34 Block first atom: 5177 Blocpdb> 184 atoms in block 35 Block first atom: 5338 Blocpdb> 132 atoms in block 36 Block first atom: 5522 Blocpdb> 160 atoms in block 37 Block first atom: 5654 Blocpdb> 157 atoms in block 38 Block first atom: 5814 Blocpdb> 146 atoms in block 39 Block first atom: 5971 Blocpdb> 150 atoms in block 40 Block first atom: 6117 Blocpdb> 20 atoms in block 41 Block first atom: 6267 Blocpdb> 196 atoms in block 42 Block first atom: 6287 Blocpdb> 173 atoms in block 43 Block first atom: 6483 Blocpdb> 141 atoms in block 44 Block first atom: 6656 Blocpdb> 176 atoms in block 45 Block first atom: 6797 Blocpdb> 157 atoms in block 46 Block first atom: 6973 Blocpdb> 173 atoms in block 47 Block first atom: 7130 Blocpdb> 164 atoms in block 48 Block first atom: 7303 Blocpdb> 168 atoms in block 49 Block first atom: 7467 Blocpdb> 165 atoms in block 50 Block first atom: 7635 Blocpdb> 158 atoms in block 51 Block first atom: 7800 Blocpdb> 151 atoms in block 52 Block first atom: 7958 Blocpdb> 140 atoms in block 53 Block first atom: 8109 Blocpdb> 152 atoms in block 54 Block first atom: 8249 Blocpdb> 179 atoms in block 55 Block first atom: 8401 Blocpdb> 167 atoms in block 56 Block first atom: 8580 Blocpdb> 150 atoms in block 57 Block first atom: 8747 Blocpdb> 142 atoms in block 58 Block first atom: 8897 Blocpdb> 140 atoms in block 59 Block first atom: 9039 Blocpdb> 164 atoms in block 60 Block first atom: 9179 Blocpdb> 162 atoms in block 61 Block first atom: 9343 Blocpdb> 194 atoms in block 62 Block first atom: 9505 Blocpdb> 157 atoms in block 63 Block first atom: 9699 Blocpdb> 162 atoms in block 64 Block first atom: 9856 Blocpdb> 140 atoms in block 65 Block first atom: 10018 Blocpdb> 157 atoms in block 66 Block first atom: 10158 Blocpdb> 168 atoms in block 67 Block first atom: 10315 Blocpdb> 140 atoms in block 68 Block first atom: 10483 Blocpdb> 158 atoms in block 69 Block first atom: 10623 Blocpdb> 150 atoms in block 70 Block first atom: 10781 Blocpdb> 162 atoms in block 71 Block first atom: 10931 Blocpdb> 167 atoms in block 72 Block first atom: 11093 Blocpdb> 179 atoms in block 73 Block first atom: 11260 Blocpdb> 24 atoms in block 74 Block first atom: 11439 Blocpdb> 161 atoms in block 75 Block first atom: 11463 Blocpdb> 184 atoms in block 76 Block first atom: 11624 Blocpdb> 132 atoms in block 77 Block first atom: 11808 Blocpdb> 160 atoms in block 78 Block first atom: 11940 Blocpdb> 157 atoms in block 79 Block first atom: 12100 Blocpdb> 146 atoms in block 80 Block first atom: 12257 Blocpdb> 150 atoms in block 81 Block first atom: 12403 Blocpdb> 20 atoms in block 82 Block first atom: 12553 Blocpdb> 196 atoms in block 83 Block first atom: 12573 Blocpdb> 173 atoms in block 84 Block first atom: 12769 Blocpdb> 141 atoms in block 85 Block first atom: 12942 Blocpdb> 176 atoms in block 86 Block first atom: 13083 Blocpdb> 157 atoms in block 87 Block first atom: 13259 Blocpdb> 173 atoms in block 88 Block first atom: 13416 Blocpdb> 164 atoms in block 89 Block first atom: 13589 Blocpdb> 168 atoms in block 90 Block first atom: 13753 Blocpdb> 165 atoms in block 91 Block first atom: 13921 Blocpdb> 158 atoms in block 92 Block first atom: 14086 Blocpdb> 151 atoms in block 93 Block first atom: 14244 Blocpdb> 140 atoms in block 94 Block first atom: 14395 Blocpdb> 152 atoms in block 95 Block first atom: 14535 Blocpdb> 179 atoms in block 96 Block first atom: 14687 Blocpdb> 167 atoms in block 97 Block first atom: 14866 Blocpdb> 150 atoms in block 98 Block first atom: 15033 Blocpdb> 142 atoms in block 99 Block first atom: 15183 Blocpdb> 140 atoms in block 100 Block first atom: 15325 Blocpdb> 164 atoms in block 101 Block first atom: 15465 Blocpdb> 162 atoms in block 102 Block first atom: 15629 Blocpdb> 194 atoms in block 103 Block first atom: 15791 Blocpdb> 157 atoms in block 104 Block first atom: 15985 Blocpdb> 162 atoms in block 105 Block first atom: 16142 Blocpdb> 140 atoms in block 106 Block first atom: 16304 Blocpdb> 157 atoms in block 107 Block first atom: 16444 Blocpdb> 168 atoms in block 108 Block first atom: 16601 Blocpdb> 140 atoms in block 109 Block first atom: 16769 Blocpdb> 158 atoms in block 110 Block first atom: 16909 Blocpdb> 150 atoms in block 111 Block first atom: 17067 Blocpdb> 162 atoms in block 112 Block first atom: 17217 Blocpdb> 167 atoms in block 113 Block first atom: 17379 Blocpdb> 179 atoms in block 114 Block first atom: 17546 Blocpdb> 24 atoms in block 115 Block first atom: 17725 Blocpdb> 161 atoms in block 116 Block first atom: 17749 Blocpdb> 184 atoms in block 117 Block first atom: 17910 Blocpdb> 132 atoms in block 118 Block first atom: 18094 Blocpdb> 160 atoms in block 119 Block first atom: 18226 Blocpdb> 157 atoms in block 120 Block first atom: 18386 Blocpdb> 146 atoms in block 121 Block first atom: 18543 Blocpdb> 150 atoms in block 122 Block first atom: 18689 Blocpdb> 20 atoms in block 123 Block first atom: 18839 Blocpdb> 196 atoms in block 124 Block first atom: 18859 Blocpdb> 173 atoms in block 125 Block first atom: 19055 Blocpdb> 141 atoms in block 126 Block first atom: 19228 Blocpdb> 176 atoms in block 127 Block first atom: 19369 Blocpdb> 157 atoms in block 128 Block first atom: 19545 Blocpdb> 173 atoms in block 129 Block first atom: 19702 Blocpdb> 164 atoms in block 130 Block first atom: 19875 Blocpdb> 168 atoms in block 131 Block first atom: 20039 Blocpdb> 165 atoms in block 132 Block first atom: 20207 Blocpdb> 158 atoms in block 133 Block first atom: 20372 Blocpdb> 151 atoms in block 134 Block first atom: 20530 Blocpdb> 140 atoms in block 135 Block first atom: 20681 Blocpdb> 152 atoms in block 136 Block first atom: 20821 Blocpdb> 179 atoms in block 137 Block first atom: 20973 Blocpdb> 167 atoms in block 138 Block first atom: 21152 Blocpdb> 150 atoms in block 139 Block first atom: 21319 Blocpdb> 142 atoms in block 140 Block first atom: 21469 Blocpdb> 140 atoms in block 141 Block first atom: 21611 Blocpdb> 164 atoms in block 142 Block first atom: 21751 Blocpdb> 162 atoms in block 143 Block first atom: 21915 Blocpdb> 194 atoms in block 144 Block first atom: 22077 Blocpdb> 157 atoms in block 145 Block first atom: 22271 Blocpdb> 162 atoms in block 146 Block first atom: 22428 Blocpdb> 140 atoms in block 147 Block first atom: 22590 Blocpdb> 157 atoms in block 148 Block first atom: 22730 Blocpdb> 168 atoms in block 149 Block first atom: 22887 Blocpdb> 140 atoms in block 150 Block first atom: 23055 Blocpdb> 158 atoms in block 151 Block first atom: 23195 Blocpdb> 150 atoms in block 152 Block first atom: 23353 Blocpdb> 162 atoms in block 153 Block first atom: 23503 Blocpdb> 167 atoms in block 154 Block first atom: 23665 Blocpdb> 179 atoms in block 155 Block first atom: 23832 Blocpdb> 24 atoms in block 156 Block first atom: 24011 Blocpdb> 161 atoms in block 157 Block first atom: 24035 Blocpdb> 184 atoms in block 158 Block first atom: 24196 Blocpdb> 132 atoms in block 159 Block first atom: 24380 Blocpdb> 160 atoms in block 160 Block first atom: 24512 Blocpdb> 157 atoms in block 161 Block first atom: 24672 Blocpdb> 146 atoms in block 162 Block first atom: 24829 Blocpdb> 150 atoms in block 163 Block first atom: 24975 Blocpdb> 20 atoms in block 164 Block first atom: 25125 Blocpdb> 196 atoms in block 165 Block first atom: 25145 Blocpdb> 173 atoms in block 166 Block first atom: 25341 Blocpdb> 141 atoms in block 167 Block first atom: 25514 Blocpdb> 176 atoms in block 168 Block first atom: 25655 Blocpdb> 157 atoms in block 169 Block first atom: 25831 Blocpdb> 173 atoms in block 170 Block first atom: 25988 Blocpdb> 164 atoms in block 171 Block first atom: 26161 Blocpdb> 168 atoms in block 172 Block first atom: 26325 Blocpdb> 165 atoms in block 173 Block first atom: 26493 Blocpdb> 158 atoms in block 174 Block first atom: 26658 Blocpdb> 151 atoms in block 175 Block first atom: 26816 Blocpdb> 140 atoms in block 176 Block first atom: 26967 Blocpdb> 152 atoms in block 177 Block first atom: 27107 Blocpdb> 179 atoms in block 178 Block first atom: 27259 Blocpdb> 167 atoms in block 179 Block first atom: 27438 Blocpdb> 150 atoms in block 180 Block first atom: 27605 Blocpdb> 142 atoms in block 181 Block first atom: 27755 Blocpdb> 140 atoms in block 182 Block first atom: 27897 Blocpdb> 164 atoms in block 183 Block first atom: 28037 Blocpdb> 162 atoms in block 184 Block first atom: 28201 Blocpdb> 194 atoms in block 185 Block first atom: 28363 Blocpdb> 157 atoms in block 186 Block first atom: 28557 Blocpdb> 162 atoms in block 187 Block first atom: 28714 Blocpdb> 140 atoms in block 188 Block first atom: 28876 Blocpdb> 157 atoms in block 189 Block first atom: 29016 Blocpdb> 168 atoms in block 190 Block first atom: 29173 Blocpdb> 140 atoms in block 191 Block first atom: 29341 Blocpdb> 158 atoms in block 192 Block first atom: 29481 Blocpdb> 150 atoms in block 193 Block first atom: 29639 Blocpdb> 162 atoms in block 194 Block first atom: 29789 Blocpdb> 167 atoms in block 195 Block first atom: 29951 Blocpdb> 179 atoms in block 196 Block first atom: 30118 Blocpdb> 24 atoms in block 197 Block first atom: 30297 Blocpdb> 161 atoms in block 198 Block first atom: 30321 Blocpdb> 184 atoms in block 199 Block first atom: 30482 Blocpdb> 132 atoms in block 200 Block first atom: 30666 Blocpdb> 160 atoms in block 201 Block first atom: 30798 Blocpdb> 157 atoms in block 202 Block first atom: 30958 Blocpdb> 146 atoms in block 203 Block first atom: 31115 Blocpdb> 150 atoms in block 204 Block first atom: 31261 Blocpdb> 20 atoms in block 205 Block first atom: 31410 Blocpdb> 205 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: 55788265 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 0m0.190s user 0m0.180s sys 0m0.008s




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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.