CNRS Nantes University US2B US2B
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***  vi  ***

LOGs for ID: 2402081521351941306

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 = 2402081521351941306.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 2402081521351941306.atom to be opened. Openam> File opened: 2402081521351941306.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 = 4096 First residue number = 1 Last residue number = 1024 Number of atoms found = 32888 Mean number per residue = 8.0 Pdbmat> Coordinate statistics: = 122.264218 +/- 38.770090 From: 32.164000 To: 212.341000 = 122.359814 +/- 29.551809 From: 52.547000 To: 192.193000 = 122.294636 +/- 17.886756 From: 78.518000 To: 166.032000 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 2.3812 % Filled. Pdbmat> 13629544 non-zero elements. Pdbmat> 1492694 atom-atom interactions. Pdbmat> Number per atom= 90.77 +/- 21.29 Maximum number = 137 Minimum number = 21 Pdbmat> Matrix trace = 2.985388E+07 Pdbmat> Larger element = 513.638 Pdbmat> 0 elements larger than +/- 1.0E+10 Pdbmat> Normal end. automatic determination of NRBL (NRBL = nresidues/200 + 1) 4096 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 = 2402081521351941306.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 2402081521351941306.atom to be opened. Openam> file on opening on unit 11: 2402081521351941306.atom Blocpdb> Coordinate file in PDB format. Blocpdb> 32888 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> 4096 residues. Blocpdb> 168 atoms in block 1 Block first atom: 1 Blocpdb> 171 atoms in block 2 Block first atom: 169 Blocpdb> 182 atoms in block 3 Block first atom: 340 Blocpdb> 162 atoms in block 4 Block first atom: 522 Blocpdb> 168 atoms in block 5 Block first atom: 684 Blocpdb> 162 atoms in block 6 Block first atom: 852 Blocpdb> 173 atoms in block 7 Block first atom: 1014 Blocpdb> 174 atoms in block 8 Block first atom: 1187 Blocpdb> 162 atoms in block 9 Block first atom: 1361 Blocpdb> 181 atoms in block 10 Block first atom: 1523 Blocpdb> 170 atoms in block 11 Block first atom: 1704 Blocpdb> 168 atoms in block 12 Block first atom: 1874 Blocpdb> 160 atoms in block 13 Block first atom: 2042 Blocpdb> 164 atoms in block 14 Block first atom: 2202 Blocpdb> 172 atoms in block 15 Block first atom: 2366 Blocpdb> 156 atoms in block 16 Block first atom: 2538 Blocpdb> 165 atoms in block 17 Block first atom: 2694 Blocpdb> 173 atoms in block 18 Block first atom: 2859 Blocpdb> 180 atoms in block 19 Block first atom: 3032 Blocpdb> 170 atoms in block 20 Block first atom: 3212 Blocpdb> 173 atoms in block 21 Block first atom: 3382 Blocpdb> 175 atoms in block 22 Block first atom: 3555 Blocpdb> 167 atoms in block 23 Block first atom: 3730 Blocpdb> 152 atoms in block 24 Block first atom: 3897 Blocpdb> 178 atoms in block 25 Block first atom: 4049 Blocpdb> 156 atoms in block 26 Block first atom: 4227 Blocpdb> 178 atoms in block 27 Block first atom: 4383 Blocpdb> 179 atoms in block 28 Block first atom: 4561 Blocpdb> 164 atoms in block 29 Block first atom: 4740 Blocpdb> 177 atoms in block 30 Block first atom: 4904 Blocpdb> 174 atoms in block 31 Block first atom: 5081 Blocpdb> 158 atoms in block 32 Block first atom: 5255 Blocpdb> 154 atoms in block 33 Block first atom: 5413 Blocpdb> 167 atoms in block 34 Block first atom: 5567 Blocpdb> 165 atoms in block 35 Block first atom: 5734 Blocpdb> 167 atoms in block 36 Block first atom: 5899 Blocpdb> 183 atoms in block 37 Block first atom: 6066 Blocpdb> 165 atoms in block 38 Block first atom: 6249 Blocpdb> 173 atoms in block 39 Block first atom: 6414 Blocpdb> 145 atoms in block 40 Block first atom: 6587 Blocpdb> 180 atoms in block 41 Block first atom: 6732 Blocpdb> 151 atoms in block 42 Block first atom: 6912 Blocpdb> 157 atoms in block 43 Block first atom: 7063 Blocpdb> 176 atoms in block 44 Block first atom: 7220 Blocpdb> 170 atoms in block 45 Block first atom: 7396 Blocpdb> 187 atoms in block 46 Block first atom: 7566 Blocpdb> 176 atoms in block 47 Block first atom: 7753 Blocpdb> 154 atoms in block 48 Block first atom: 7929 Blocpdb> 140 atoms in block 49 Block first atom: 8083 Blocpdb> 168 atoms in block 50 Block first atom: 8223 Blocpdb> 171 atoms in block 51 Block first atom: 8391 Blocpdb> 182 atoms in block 52 Block first atom: 8562 Blocpdb> 162 atoms in block 53 Block first atom: 8744 Blocpdb> 168 atoms in block 54 Block first atom: 8906 Blocpdb> 162 atoms in block 55 Block first atom: 9074 Blocpdb> 173 atoms in block 56 Block first atom: 9236 Blocpdb> 174 atoms in block 57 Block first atom: 9409 Blocpdb> 162 atoms in block 58 Block first atom: 9583 Blocpdb> 181 atoms in block 59 Block first atom: 9745 Blocpdb> 170 atoms in block 60 Block first atom: 9926 Blocpdb> 168 atoms in block 61 Block first atom: 10096 Blocpdb> 160 atoms in block 62 Block first atom: 10264 Blocpdb> 164 atoms in block 63 Block first atom: 10424 Blocpdb> 172 atoms in block 64 Block first atom: 10588 Blocpdb> 156 atoms in block 65 Block first atom: 10760 Blocpdb> 165 atoms in block 66 Block first atom: 10916 Blocpdb> 173 atoms in block 67 Block first atom: 11081 Blocpdb> 180 atoms in block 68 Block first atom: 11254 Blocpdb> 170 atoms in block 69 Block first atom: 11434 Blocpdb> 173 atoms in block 70 Block first atom: 11604 Blocpdb> 175 atoms in block 71 Block first atom: 11777 Blocpdb> 167 atoms in block 72 Block first atom: 11952 Blocpdb> 152 atoms in block 73 Block first atom: 12119 Blocpdb> 178 atoms in block 74 Block first atom: 12271 Blocpdb> 156 atoms in block 75 Block first atom: 12449 Blocpdb> 178 atoms in block 76 Block first atom: 12605 Blocpdb> 179 atoms in block 77 Block first atom: 12783 Blocpdb> 164 atoms in block 78 Block first atom: 12962 Blocpdb> 177 atoms in block 79 Block first atom: 13126 Blocpdb> 174 atoms in block 80 Block first atom: 13303 Blocpdb> 158 atoms in block 81 Block first atom: 13477 Blocpdb> 154 atoms in block 82 Block first atom: 13635 Blocpdb> 167 atoms in block 83 Block first atom: 13789 Blocpdb> 165 atoms in block 84 Block first atom: 13956 Blocpdb> 167 atoms in block 85 Block first atom: 14121 Blocpdb> 183 atoms in block 86 Block first atom: 14288 Blocpdb> 165 atoms in block 87 Block first atom: 14471 Blocpdb> 173 atoms in block 88 Block first atom: 14636 Blocpdb> 145 atoms in block 89 Block first atom: 14809 Blocpdb> 180 atoms in block 90 Block first atom: 14954 Blocpdb> 151 atoms in block 91 Block first atom: 15134 Blocpdb> 157 atoms in block 92 Block first atom: 15285 Blocpdb> 176 atoms in block 93 Block first atom: 15442 Blocpdb> 170 atoms in block 94 Block first atom: 15618 Blocpdb> 187 atoms in block 95 Block first atom: 15788 Blocpdb> 176 atoms in block 96 Block first atom: 15975 Blocpdb> 154 atoms in block 97 Block first atom: 16151 Blocpdb> 140 atoms in block 98 Block first atom: 16305 Blocpdb> 168 atoms in block 99 Block first atom: 16445 Blocpdb> 171 atoms in block 100 Block first atom: 16613 Blocpdb> 182 atoms in block 101 Block first atom: 16784 Blocpdb> 162 atoms in block 102 Block first atom: 16966 Blocpdb> 168 atoms in block 103 Block first atom: 17128 Blocpdb> 162 atoms in block 104 Block first atom: 17296 Blocpdb> 173 atoms in block 105 Block first atom: 17458 Blocpdb> 174 atoms in block 106 Block first atom: 17631 Blocpdb> 162 atoms in block 107 Block first atom: 17805 Blocpdb> 181 atoms in block 108 Block first atom: 17967 Blocpdb> 170 atoms in block 109 Block first atom: 18148 Blocpdb> 168 atoms in block 110 Block first atom: 18318 Blocpdb> 160 atoms in block 111 Block first atom: 18486 Blocpdb> 164 atoms in block 112 Block first atom: 18646 Blocpdb> 172 atoms in block 113 Block first atom: 18810 Blocpdb> 156 atoms in block 114 Block first atom: 18982 Blocpdb> 165 atoms in block 115 Block first atom: 19138 Blocpdb> 173 atoms in block 116 Block first atom: 19303 Blocpdb> 180 atoms in block 117 Block first atom: 19476 Blocpdb> 170 atoms in block 118 Block first atom: 19656 Blocpdb> 173 atoms in block 119 Block first atom: 19826 Blocpdb> 175 atoms in block 120 Block first atom: 19999 Blocpdb> 167 atoms in block 121 Block first atom: 20174 Blocpdb> 152 atoms in block 122 Block first atom: 20341 Blocpdb> 178 atoms in block 123 Block first atom: 20493 Blocpdb> 156 atoms in block 124 Block first atom: 20671 Blocpdb> 178 atoms in block 125 Block first atom: 20827 Blocpdb> 179 atoms in block 126 Block first atom: 21005 Blocpdb> 164 atoms in block 127 Block first atom: 21184 Blocpdb> 177 atoms in block 128 Block first atom: 21348 Blocpdb> 174 atoms in block 129 Block first atom: 21525 Blocpdb> 158 atoms in block 130 Block first atom: 21699 Blocpdb> 154 atoms in block 131 Block first atom: 21857 Blocpdb> 167 atoms in block 132 Block first atom: 22011 Blocpdb> 165 atoms in block 133 Block first atom: 22178 Blocpdb> 167 atoms in block 134 Block first atom: 22343 Blocpdb> 183 atoms in block 135 Block first atom: 22510 Blocpdb> 165 atoms in block 136 Block first atom: 22693 Blocpdb> 173 atoms in block 137 Block first atom: 22858 Blocpdb> 145 atoms in block 138 Block first atom: 23031 Blocpdb> 180 atoms in block 139 Block first atom: 23176 Blocpdb> 151 atoms in block 140 Block first atom: 23356 Blocpdb> 157 atoms in block 141 Block first atom: 23507 Blocpdb> 176 atoms in block 142 Block first atom: 23664 Blocpdb> 170 atoms in block 143 Block first atom: 23840 Blocpdb> 187 atoms in block 144 Block first atom: 24010 Blocpdb> 176 atoms in block 145 Block first atom: 24197 Blocpdb> 154 atoms in block 146 Block first atom: 24373 Blocpdb> 140 atoms in block 147 Block first atom: 24527 Blocpdb> 168 atoms in block 148 Block first atom: 24667 Blocpdb> 171 atoms in block 149 Block first atom: 24835 Blocpdb> 182 atoms in block 150 Block first atom: 25006 Blocpdb> 162 atoms in block 151 Block first atom: 25188 Blocpdb> 168 atoms in block 152 Block first atom: 25350 Blocpdb> 162 atoms in block 153 Block first atom: 25518 Blocpdb> 173 atoms in block 154 Block first atom: 25680 Blocpdb> 174 atoms in block 155 Block first atom: 25853 Blocpdb> 162 atoms in block 156 Block first atom: 26027 Blocpdb> 181 atoms in block 157 Block first atom: 26189 Blocpdb> 170 atoms in block 158 Block first atom: 26370 Blocpdb> 168 atoms in block 159 Block first atom: 26540 Blocpdb> 160 atoms in block 160 Block first atom: 26708 Blocpdb> 164 atoms in block 161 Block first atom: 26868 Blocpdb> 172 atoms in block 162 Block first atom: 27032 Blocpdb> 156 atoms in block 163 Block first atom: 27204 Blocpdb> 165 atoms in block 164 Block first atom: 27360 Blocpdb> 173 atoms in block 165 Block first atom: 27525 Blocpdb> 180 atoms in block 166 Block first atom: 27698 Blocpdb> 170 atoms in block 167 Block first atom: 27878 Blocpdb> 173 atoms in block 168 Block first atom: 28048 Blocpdb> 175 atoms in block 169 Block first atom: 28221 Blocpdb> 167 atoms in block 170 Block first atom: 28396 Blocpdb> 152 atoms in block 171 Block first atom: 28563 Blocpdb> 178 atoms in block 172 Block first atom: 28715 Blocpdb> 156 atoms in block 173 Block first atom: 28893 Blocpdb> 178 atoms in block 174 Block first atom: 29049 Blocpdb> 179 atoms in block 175 Block first atom: 29227 Blocpdb> 164 atoms in block 176 Block first atom: 29406 Blocpdb> 177 atoms in block 177 Block first atom: 29570 Blocpdb> 174 atoms in block 178 Block first atom: 29747 Blocpdb> 158 atoms in block 179 Block first atom: 29921 Blocpdb> 154 atoms in block 180 Block first atom: 30079 Blocpdb> 167 atoms in block 181 Block first atom: 30233 Blocpdb> 165 atoms in block 182 Block first atom: 30400 Blocpdb> 167 atoms in block 183 Block first atom: 30565 Blocpdb> 183 atoms in block 184 Block first atom: 30732 Blocpdb> 165 atoms in block 185 Block first atom: 30915 Blocpdb> 173 atoms in block 186 Block first atom: 31080 Blocpdb> 145 atoms in block 187 Block first atom: 31253 Blocpdb> 180 atoms in block 188 Block first atom: 31398 Blocpdb> 151 atoms in block 189 Block first atom: 31578 Blocpdb> 157 atoms in block 190 Block first atom: 31729 Blocpdb> 176 atoms in block 191 Block first atom: 31886 Blocpdb> 170 atoms in block 192 Block first atom: 32062 Blocpdb> 187 atoms in block 193 Block first atom: 32232 Blocpdb> 176 atoms in block 194 Block first atom: 32419 Blocpdb> 154 atoms in block 195 Block first atom: 32595 Blocpdb> 140 atoms in block 196 Block first atom: 32748 Blocpdb> 196 blocks. Blocpdb> At most, 187 atoms in each of them. Blocpdb> At least, 140 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: 55665226 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 0m0.150s user 0m0.150s sys 0m0.000s




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