CNRS Nantes University US2B US2B
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***  vi2  ***

LOGs for ID: 2402081540291944839

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 = 2402081540291944839.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 2402081540291944839.atom to be opened. Openam> File opened: 2402081540291944839.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 = 4044 First residue number = 13 Last residue number = 1023 Number of atoms found = 32500 Mean number per residue = 8.0 Pdbmat> Coordinate statistics: = -0.100605 +/- 23.060917 From: -55.029000 To: 56.155000 = -3.359823 +/- 28.836709 From: -71.722000 To: 65.071000 = -3.090455 +/- 36.286092 From: -89.515000 To: 83.299000 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 2.9256 % Filled. Pdbmat> 13405410 non-zero elements. Pdbmat> 1468070 atom-atom interactions. Pdbmat> Number per atom= 90.34 +/- 21.84 Maximum number = 137 Minimum number = 11 Pdbmat> Matrix trace = 2.936140E+07 Pdbmat> Larger element = 503.119 Pdbmat> 0 elements larger than +/- 1.0E+10 Pdbmat> Normal end. automatic determination of NRBL (NRBL = nresidues/200 + 1) 4044 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 = 2402081540291944839.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 2402081540291944839.atom to be opened. Openam> file on opening on unit 11: 2402081540291944839.atom Blocpdb> Coordinate file in PDB format. Blocpdb> 32500 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> 4044 residues. Blocpdb> 175 atoms in block 1 Block first atom: 1 Blocpdb> 174 atoms in block 2 Block first atom: 176 Blocpdb> 180 atoms in block 3 Block first atom: 350 Blocpdb> 165 atoms in block 4 Block first atom: 530 Blocpdb> 165 atoms in block 5 Block first atom: 695 Blocpdb> 167 atoms in block 6 Block first atom: 860 Blocpdb> 176 atoms in block 7 Block first atom: 1027 Blocpdb> 161 atoms in block 8 Block first atom: 1203 Blocpdb> 174 atoms in block 9 Block first atom: 1364 Blocpdb> 175 atoms in block 10 Block first atom: 1538 Blocpdb> 171 atoms in block 11 Block first atom: 1713 Blocpdb> 172 atoms in block 12 Block first atom: 1884 Blocpdb> 149 atoms in block 13 Block first atom: 2056 Blocpdb> 170 atoms in block 14 Block first atom: 2205 Blocpdb> 160 atoms in block 15 Block first atom: 2375 Blocpdb> 163 atoms in block 16 Block first atom: 2535 Blocpdb> 174 atoms in block 17 Block first atom: 2698 Blocpdb> 168 atoms in block 18 Block first atom: 2872 Blocpdb> 186 atoms in block 19 Block first atom: 3040 Blocpdb> 172 atoms in block 20 Block first atom: 3226 Blocpdb> 171 atoms in block 21 Block first atom: 3398 Blocpdb> 170 atoms in block 22 Block first atom: 3569 Blocpdb> 150 atoms in block 23 Block first atom: 3739 Blocpdb> 165 atoms in block 24 Block first atom: 3889 Blocpdb> 175 atoms in block 25 Block first atom: 4054 Blocpdb> 170 atoms in block 26 Block first atom: 4229 Blocpdb> 184 atoms in block 27 Block first atom: 4399 Blocpdb> 162 atoms in block 28 Block first atom: 4583 Blocpdb> 161 atoms in block 29 Block first atom: 4745 Blocpdb> 182 atoms in block 30 Block first atom: 4906 Blocpdb> 175 atoms in block 31 Block first atom: 5088 Blocpdb> 153 atoms in block 32 Block first atom: 5263 Blocpdb> 162 atoms in block 33 Block first atom: 5416 Blocpdb> 174 atoms in block 34 Block first atom: 5578 Blocpdb> 155 atoms in block 35 Block first atom: 5752 Blocpdb> 177 atoms in block 36 Block first atom: 5907 Blocpdb> 176 atoms in block 37 Block first atom: 6084 Blocpdb> 172 atoms in block 38 Block first atom: 6260 Blocpdb> 149 atoms in block 39 Block first atom: 6432 Blocpdb> 165 atoms in block 40 Block first atom: 6581 Blocpdb> 160 atoms in block 41 Block first atom: 6746 Blocpdb> 158 atoms in block 42 Block first atom: 6906 Blocpdb> 166 atoms in block 43 Block first atom: 7064 Blocpdb> 176 atoms in block 44 Block first atom: 7230 Blocpdb> 182 atoms in block 45 Block first atom: 7406 Blocpdb> 178 atoms in block 46 Block first atom: 7588 Blocpdb> 164 atoms in block 47 Block first atom: 7766 Blocpdb> 172 atoms in block 48 Block first atom: 7930 Blocpdb> 24 atoms in block 49 Block first atom: 8102 Blocpdb> 175 atoms in block 50 Block first atom: 8126 Blocpdb> 174 atoms in block 51 Block first atom: 8301 Blocpdb> 180 atoms in block 52 Block first atom: 8475 Blocpdb> 165 atoms in block 53 Block first atom: 8655 Blocpdb> 165 atoms in block 54 Block first atom: 8820 Blocpdb> 167 atoms in block 55 Block first atom: 8985 Blocpdb> 176 atoms in block 56 Block first atom: 9152 Blocpdb> 161 atoms in block 57 Block first atom: 9328 Blocpdb> 174 atoms in block 58 Block first atom: 9489 Blocpdb> 175 atoms in block 59 Block first atom: 9663 Blocpdb> 171 atoms in block 60 Block first atom: 9838 Blocpdb> 172 atoms in block 61 Block first atom: 10009 Blocpdb> 149 atoms in block 62 Block first atom: 10181 Blocpdb> 170 atoms in block 63 Block first atom: 10330 Blocpdb> 160 atoms in block 64 Block first atom: 10500 Blocpdb> 163 atoms in block 65 Block first atom: 10660 Blocpdb> 174 atoms in block 66 Block first atom: 10823 Blocpdb> 168 atoms in block 67 Block first atom: 10997 Blocpdb> 186 atoms in block 68 Block first atom: 11165 Blocpdb> 172 atoms in block 69 Block first atom: 11351 Blocpdb> 171 atoms in block 70 Block first atom: 11523 Blocpdb> 170 atoms in block 71 Block first atom: 11694 Blocpdb> 150 atoms in block 72 Block first atom: 11864 Blocpdb> 165 atoms in block 73 Block first atom: 12014 Blocpdb> 175 atoms in block 74 Block first atom: 12179 Blocpdb> 170 atoms in block 75 Block first atom: 12354 Blocpdb> 184 atoms in block 76 Block first atom: 12524 Blocpdb> 162 atoms in block 77 Block first atom: 12708 Blocpdb> 161 atoms in block 78 Block first atom: 12870 Blocpdb> 182 atoms in block 79 Block first atom: 13031 Blocpdb> 175 atoms in block 80 Block first atom: 13213 Blocpdb> 153 atoms in block 81 Block first atom: 13388 Blocpdb> 162 atoms in block 82 Block first atom: 13541 Blocpdb> 174 atoms in block 83 Block first atom: 13703 Blocpdb> 155 atoms in block 84 Block first atom: 13877 Blocpdb> 177 atoms in block 85 Block first atom: 14032 Blocpdb> 176 atoms in block 86 Block first atom: 14209 Blocpdb> 172 atoms in block 87 Block first atom: 14385 Blocpdb> 149 atoms in block 88 Block first atom: 14557 Blocpdb> 165 atoms in block 89 Block first atom: 14706 Blocpdb> 160 atoms in block 90 Block first atom: 14871 Blocpdb> 158 atoms in block 91 Block first atom: 15031 Blocpdb> 166 atoms in block 92 Block first atom: 15189 Blocpdb> 176 atoms in block 93 Block first atom: 15355 Blocpdb> 182 atoms in block 94 Block first atom: 15531 Blocpdb> 178 atoms in block 95 Block first atom: 15713 Blocpdb> 164 atoms in block 96 Block first atom: 15891 Blocpdb> 172 atoms in block 97 Block first atom: 16055 Blocpdb> 24 atoms in block 98 Block first atom: 16227 Blocpdb> 175 atoms in block 99 Block first atom: 16251 Blocpdb> 174 atoms in block 100 Block first atom: 16426 Blocpdb> 180 atoms in block 101 Block first atom: 16600 Blocpdb> 165 atoms in block 102 Block first atom: 16780 Blocpdb> 165 atoms in block 103 Block first atom: 16945 Blocpdb> 167 atoms in block 104 Block first atom: 17110 Blocpdb> 176 atoms in block 105 Block first atom: 17277 Blocpdb> 161 atoms in block 106 Block first atom: 17453 Blocpdb> 174 atoms in block 107 Block first atom: 17614 Blocpdb> 175 atoms in block 108 Block first atom: 17788 Blocpdb> 171 atoms in block 109 Block first atom: 17963 Blocpdb> 172 atoms in block 110 Block first atom: 18134 Blocpdb> 149 atoms in block 111 Block first atom: 18306 Blocpdb> 170 atoms in block 112 Block first atom: 18455 Blocpdb> 160 atoms in block 113 Block first atom: 18625 Blocpdb> 163 atoms in block 114 Block first atom: 18785 Blocpdb> 174 atoms in block 115 Block first atom: 18948 Blocpdb> 168 atoms in block 116 Block first atom: 19122 Blocpdb> 186 atoms in block 117 Block first atom: 19290 Blocpdb> 172 atoms in block 118 Block first atom: 19476 Blocpdb> 171 atoms in block 119 Block first atom: 19648 Blocpdb> 170 atoms in block 120 Block first atom: 19819 Blocpdb> 150 atoms in block 121 Block first atom: 19989 Blocpdb> 165 atoms in block 122 Block first atom: 20139 Blocpdb> 175 atoms in block 123 Block first atom: 20304 Blocpdb> 170 atoms in block 124 Block first atom: 20479 Blocpdb> 184 atoms in block 125 Block first atom: 20649 Blocpdb> 162 atoms in block 126 Block first atom: 20833 Blocpdb> 161 atoms in block 127 Block first atom: 20995 Blocpdb> 182 atoms in block 128 Block first atom: 21156 Blocpdb> 175 atoms in block 129 Block first atom: 21338 Blocpdb> 153 atoms in block 130 Block first atom: 21513 Blocpdb> 162 atoms in block 131 Block first atom: 21666 Blocpdb> 174 atoms in block 132 Block first atom: 21828 Blocpdb> 155 atoms in block 133 Block first atom: 22002 Blocpdb> 177 atoms in block 134 Block first atom: 22157 Blocpdb> 176 atoms in block 135 Block first atom: 22334 Blocpdb> 172 atoms in block 136 Block first atom: 22510 Blocpdb> 149 atoms in block 137 Block first atom: 22682 Blocpdb> 165 atoms in block 138 Block first atom: 22831 Blocpdb> 160 atoms in block 139 Block first atom: 22996 Blocpdb> 158 atoms in block 140 Block first atom: 23156 Blocpdb> 166 atoms in block 141 Block first atom: 23314 Blocpdb> 176 atoms in block 142 Block first atom: 23480 Blocpdb> 182 atoms in block 143 Block first atom: 23656 Blocpdb> 178 atoms in block 144 Block first atom: 23838 Blocpdb> 164 atoms in block 145 Block first atom: 24016 Blocpdb> 172 atoms in block 146 Block first atom: 24180 Blocpdb> 24 atoms in block 147 Block first atom: 24352 Blocpdb> 175 atoms in block 148 Block first atom: 24376 Blocpdb> 174 atoms in block 149 Block first atom: 24551 Blocpdb> 180 atoms in block 150 Block first atom: 24725 Blocpdb> 165 atoms in block 151 Block first atom: 24905 Blocpdb> 165 atoms in block 152 Block first atom: 25070 Blocpdb> 167 atoms in block 153 Block first atom: 25235 Blocpdb> 176 atoms in block 154 Block first atom: 25402 Blocpdb> 161 atoms in block 155 Block first atom: 25578 Blocpdb> 174 atoms in block 156 Block first atom: 25739 Blocpdb> 175 atoms in block 157 Block first atom: 25913 Blocpdb> 171 atoms in block 158 Block first atom: 26088 Blocpdb> 172 atoms in block 159 Block first atom: 26259 Blocpdb> 149 atoms in block 160 Block first atom: 26431 Blocpdb> 170 atoms in block 161 Block first atom: 26580 Blocpdb> 160 atoms in block 162 Block first atom: 26750 Blocpdb> 163 atoms in block 163 Block first atom: 26910 Blocpdb> 174 atoms in block 164 Block first atom: 27073 Blocpdb> 168 atoms in block 165 Block first atom: 27247 Blocpdb> 186 atoms in block 166 Block first atom: 27415 Blocpdb> 172 atoms in block 167 Block first atom: 27601 Blocpdb> 171 atoms in block 168 Block first atom: 27773 Blocpdb> 170 atoms in block 169 Block first atom: 27944 Blocpdb> 150 atoms in block 170 Block first atom: 28114 Blocpdb> 165 atoms in block 171 Block first atom: 28264 Blocpdb> 175 atoms in block 172 Block first atom: 28429 Blocpdb> 170 atoms in block 173 Block first atom: 28604 Blocpdb> 184 atoms in block 174 Block first atom: 28774 Blocpdb> 162 atoms in block 175 Block first atom: 28958 Blocpdb> 161 atoms in block 176 Block first atom: 29120 Blocpdb> 182 atoms in block 177 Block first atom: 29281 Blocpdb> 175 atoms in block 178 Block first atom: 29463 Blocpdb> 153 atoms in block 179 Block first atom: 29638 Blocpdb> 162 atoms in block 180 Block first atom: 29791 Blocpdb> 174 atoms in block 181 Block first atom: 29953 Blocpdb> 155 atoms in block 182 Block first atom: 30127 Blocpdb> 177 atoms in block 183 Block first atom: 30282 Blocpdb> 176 atoms in block 184 Block first atom: 30459 Blocpdb> 172 atoms in block 185 Block first atom: 30635 Blocpdb> 149 atoms in block 186 Block first atom: 30807 Blocpdb> 165 atoms in block 187 Block first atom: 30956 Blocpdb> 160 atoms in block 188 Block first atom: 31121 Blocpdb> 158 atoms in block 189 Block first atom: 31281 Blocpdb> 166 atoms in block 190 Block first atom: 31439 Blocpdb> 176 atoms in block 191 Block first atom: 31605 Blocpdb> 182 atoms in block 192 Block first atom: 31781 Blocpdb> 178 atoms in block 193 Block first atom: 31963 Blocpdb> 164 atoms in block 194 Block first atom: 32141 Blocpdb> 172 atoms in block 195 Block first atom: 32305 Blocpdb> 24 atoms in block 196 Block first atom: 32476 Blocpdb> 196 blocks. Blocpdb> At most, 186 atoms in each of them. Blocpdb> At least, 24 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: 54716365 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 0m0.159s user 0m0.155s sys 0m0.004s




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Last modification: April 25th, 2023.