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***  VIRAL PROTEIN 29-JUN-20 6XLU  ***

LOGs for ID: 21081217043859654

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 = 21081217043859654.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 21081217043859654.atom to be opened. Openam> File opened: 21081217043859654.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 = 3178 First residue number = 27 Last residue number = 1147 Number of atoms found = 24872 Mean number per residue = 7.8 Pdbmat> Coordinate statistics: = 187.003434 +/- 22.426345 From: 118.018000 To: 239.627000 = 186.987619 +/- 22.432119 From: 132.396000 To: 255.801000 = 191.364362 +/- 37.248399 From: 94.058000 To: 259.197000 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 1.4362 % Filled. Pdbmat> 9139029 non-zero elements. Pdbmat> 999108 atom-atom interactions. Pdbmat> Number per atom= 80.34 +/- 19.51 Maximum number = 125 Minimum number = 12 Pdbmat> Matrix trace = 1.998216E+07 Pdbmat> Larger element = 501.132 Pdbmat> 0 elements larger than +/- 1.0E+10 Pdbmat> Normal end. automatic determination of NRBL (NRBL = nresidues/200 + 1) 3178 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 = 21081217043859654.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 21081217043859654.atom to be opened. Openam> file on opening on unit 11: 21081217043859654.atom Blocpdb> Coordinate file in PDB format. Blocpdb> 24872 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> 3178 residues. Blocpdb> 133 atoms in block 1 Block first atom: 1 Blocpdb> 134 atoms in block 2 Block first atom: 134 Blocpdb> 97 atoms in block 3 Block first atom: 268 Blocpdb> 124 atoms in block 4 Block first atom: 365 Blocpdb> 130 atoms in block 5 Block first atom: 489 Blocpdb> 118 atoms in block 6 Block first atom: 619 Blocpdb> 129 atoms in block 7 Block first atom: 737 Blocpdb> 131 atoms in block 8 Block first atom: 866 Blocpdb> 34 atoms in block 9 Block first atom: 997 Blocpdb> 145 atoms in block 10 Block first atom: 1031 Blocpdb> 133 atoms in block 11 Block first atom: 1176 Blocpdb> 117 atoms in block 12 Block first atom: 1309 Blocpdb> 137 atoms in block 13 Block first atom: 1426 Blocpdb> 7 atoms in block 14 Block first atom: 1563 Blocpdb> 142 atoms in block 15 Block first atom: 1570 Blocpdb> 113 atoms in block 16 Block first atom: 1712 Blocpdb> 122 atoms in block 17 Block first atom: 1825 Blocpdb> 132 atoms in block 18 Block first atom: 1947 Blocpdb> 131 atoms in block 19 Block first atom: 2079 Blocpdb> 136 atoms in block 20 Block first atom: 2210 Blocpdb> 121 atoms in block 21 Block first atom: 2346 Blocpdb> 123 atoms in block 22 Block first atom: 2467 Blocpdb> 129 atoms in block 23 Block first atom: 2590 Blocpdb> 126 atoms in block 24 Block first atom: 2719 Blocpdb> 124 atoms in block 25 Block first atom: 2845 Blocpdb> 39 atoms in block 26 Block first atom: 2969 Blocpdb> 145 atoms in block 27 Block first atom: 3008 Blocpdb> 127 atoms in block 28 Block first atom: 3153 Blocpdb> 123 atoms in block 29 Block first atom: 3280 Blocpdb> 131 atoms in block 30 Block first atom: 3403 Blocpdb> 115 atoms in block 31 Block first atom: 3534 Blocpdb> 127 atoms in block 32 Block first atom: 3649 Blocpdb> 116 atoms in block 33 Block first atom: 3776 Blocpdb> 132 atoms in block 34 Block first atom: 3892 Blocpdb> 123 atoms in block 35 Block first atom: 4024 Blocpdb> 107 atoms in block 36 Block first atom: 4147 Blocpdb> 123 atoms in block 37 Block first atom: 4254 Blocpdb> 131 atoms in block 38 Block first atom: 4377 Blocpdb> 112 atoms in block 39 Block first atom: 4508 Blocpdb> 118 atoms in block 40 Block first atom: 4620 Blocpdb> 45 atoms in block 41 Block first atom: 4738 Blocpdb> 115 atoms in block 42 Block first atom: 4783 Blocpdb> 121 atoms in block 43 Block first atom: 4898 Blocpdb> 116 atoms in block 44 Block first atom: 5019 Blocpdb> 117 atoms in block 45 Block first atom: 5135 Blocpdb> 127 atoms in block 46 Block first atom: 5252 Blocpdb> 124 atoms in block 47 Block first atom: 5379 Blocpdb> 130 atoms in block 48 Block first atom: 5503 Blocpdb> 126 atoms in block 49 Block first atom: 5633 Blocpdb> 102 atoms in block 50 Block first atom: 5759 Blocpdb> 121 atoms in block 51 Block first atom: 5861 Blocpdb> 120 atoms in block 52 Block first atom: 5982 Blocpdb> 116 atoms in block 53 Block first atom: 6102 Blocpdb> 112 atoms in block 54 Block first atom: 6218 Blocpdb> 136 atoms in block 55 Block first atom: 6330 Blocpdb> 133 atoms in block 56 Block first atom: 6466 Blocpdb> 108 atoms in block 57 Block first atom: 6599 Blocpdb> 124 atoms in block 58 Block first atom: 6707 Blocpdb> 116 atoms in block 59 Block first atom: 6831 Blocpdb> 126 atoms in block 60 Block first atom: 6947 Blocpdb> 130 atoms in block 61 Block first atom: 7073 Blocpdb> 120 atoms in block 62 Block first atom: 7203 Blocpdb> 119 atoms in block 63 Block first atom: 7323 Blocpdb> 123 atoms in block 64 Block first atom: 7442 Blocpdb> 129 atoms in block 65 Block first atom: 7565 Blocpdb> 121 atoms in block 66 Block first atom: 7694 Blocpdb> 130 atoms in block 67 Block first atom: 7815 Blocpdb> 140 atoms in block 68 Block first atom: 7945 Blocpdb> 110 atoms in block 69 Block first atom: 8085 Blocpdb> 82 atoms in block 70 Block first atom: 8195 Blocpdb> 133 atoms in block 71 Block first atom: 8277 Blocpdb> 134 atoms in block 72 Block first atom: 8410 Blocpdb> 97 atoms in block 73 Block first atom: 8544 Blocpdb> 124 atoms in block 74 Block first atom: 8641 Blocpdb> 130 atoms in block 75 Block first atom: 8765 Blocpdb> 118 atoms in block 76 Block first atom: 8895 Blocpdb> 129 atoms in block 77 Block first atom: 9013 Blocpdb> 131 atoms in block 78 Block first atom: 9142 Blocpdb> 25 atoms in block 79 Block first atom: 9273 Blocpdb> 145 atoms in block 80 Block first atom: 9298 Blocpdb> 133 atoms in block 81 Block first atom: 9443 Blocpdb> 117 atoms in block 82 Block first atom: 9576 Blocpdb> 137 atoms in block 83 Block first atom: 9693 Blocpdb> 14 atoms in block 84 Block first atom: 9830 Blocpdb> 145 atoms in block 85 Block first atom: 9844 Blocpdb> 113 atoms in block 86 Block first atom: 9989 Blocpdb> 122 atoms in block 87 Block first atom: 10102 Blocpdb> 135 atoms in block 88 Block first atom: 10224 Blocpdb> 125 atoms in block 89 Block first atom: 10359 Blocpdb> 139 atoms in block 90 Block first atom: 10484 Blocpdb> 120 atoms in block 91 Block first atom: 10623 Blocpdb> 127 atoms in block 92 Block first atom: 10743 Blocpdb> 129 atoms in block 93 Block first atom: 10870 Blocpdb> 124 atoms in block 94 Block first atom: 10999 Blocpdb> 123 atoms in block 95 Block first atom: 11123 Blocpdb> 31 atoms in block 96 Block first atom: 11246 Blocpdb> 145 atoms in block 97 Block first atom: 11277 Blocpdb> 127 atoms in block 98 Block first atom: 11422 Blocpdb> 123 atoms in block 99 Block first atom: 11549 Blocpdb> 131 atoms in block 100 Block first atom: 11672 Blocpdb> 115 atoms in block 101 Block first atom: 11803 Blocpdb> 127 atoms in block 102 Block first atom: 11918 Blocpdb> 116 atoms in block 103 Block first atom: 12045 Blocpdb> 132 atoms in block 104 Block first atom: 12161 Blocpdb> 123 atoms in block 105 Block first atom: 12293 Blocpdb> 107 atoms in block 106 Block first atom: 12416 Blocpdb> 123 atoms in block 107 Block first atom: 12523 Blocpdb> 131 atoms in block 108 Block first atom: 12646 Blocpdb> 112 atoms in block 109 Block first atom: 12777 Blocpdb> 118 atoms in block 110 Block first atom: 12889 Blocpdb> 45 atoms in block 111 Block first atom: 13007 Blocpdb> 115 atoms in block 112 Block first atom: 13052 Blocpdb> 121 atoms in block 113 Block first atom: 13167 Blocpdb> 116 atoms in block 114 Block first atom: 13288 Blocpdb> 117 atoms in block 115 Block first atom: 13404 Blocpdb> 127 atoms in block 116 Block first atom: 13521 Blocpdb> 124 atoms in block 117 Block first atom: 13648 Blocpdb> 130 atoms in block 118 Block first atom: 13772 Blocpdb> 126 atoms in block 119 Block first atom: 13902 Blocpdb> 124 atoms in block 120 Block first atom: 14028 Blocpdb> 124 atoms in block 121 Block first atom: 14152 Blocpdb> 120 atoms in block 122 Block first atom: 14276 Blocpdb> 117 atoms in block 123 Block first atom: 14396 Blocpdb> 112 atoms in block 124 Block first atom: 14513 Blocpdb> 134 atoms in block 125 Block first atom: 14625 Blocpdb> 136 atoms in block 126 Block first atom: 14759 Blocpdb> 106 atoms in block 127 Block first atom: 14895 Blocpdb> 125 atoms in block 128 Block first atom: 15001 Blocpdb> 115 atoms in block 129 Block first atom: 15126 Blocpdb> 126 atoms in block 130 Block first atom: 15241 Blocpdb> 131 atoms in block 131 Block first atom: 15367 Blocpdb> 122 atoms in block 132 Block first atom: 15498 Blocpdb> 116 atoms in block 133 Block first atom: 15620 Blocpdb> 124 atoms in block 134 Block first atom: 15736 Blocpdb> 127 atoms in block 135 Block first atom: 15860 Blocpdb> 119 atoms in block 136 Block first atom: 15987 Blocpdb> 134 atoms in block 137 Block first atom: 16106 Blocpdb> 136 atoms in block 138 Block first atom: 16240 Blocpdb> 114 atoms in block 139 Block first atom: 16376 Blocpdb> 89 atoms in block 140 Block first atom: 16490 Blocpdb> 133 atoms in block 141 Block first atom: 16579 Blocpdb> 134 atoms in block 142 Block first atom: 16712 Blocpdb> 97 atoms in block 143 Block first atom: 16846 Blocpdb> 124 atoms in block 144 Block first atom: 16943 Blocpdb> 130 atoms in block 145 Block first atom: 17067 Blocpdb> 118 atoms in block 146 Block first atom: 17197 Blocpdb> 129 atoms in block 147 Block first atom: 17315 Blocpdb> 131 atoms in block 148 Block first atom: 17444 Blocpdb> 25 atoms in block 149 Block first atom: 17575 Blocpdb> 145 atoms in block 150 Block first atom: 17600 Blocpdb> 133 atoms in block 151 Block first atom: 17745 Blocpdb> 117 atoms in block 152 Block first atom: 17878 Blocpdb> 137 atoms in block 153 Block first atom: 17995 Blocpdb> 14 atoms in block 154 Block first atom: 18132 Blocpdb> 142 atoms in block 155 Block first atom: 18146 Blocpdb> 113 atoms in block 156 Block first atom: 18288 Blocpdb> 122 atoms in block 157 Block first atom: 18401 Blocpdb> 132 atoms in block 158 Block first atom: 18523 Blocpdb> 131 atoms in block 159 Block first atom: 18655 Blocpdb> 136 atoms in block 160 Block first atom: 18786 Blocpdb> 121 atoms in block 161 Block first atom: 18922 Blocpdb> 123 atoms in block 162 Block first atom: 19043 Blocpdb> 129 atoms in block 163 Block first atom: 19166 Blocpdb> 126 atoms in block 164 Block first atom: 19295 Blocpdb> 124 atoms in block 165 Block first atom: 19421 Blocpdb> 39 atoms in block 166 Block first atom: 19545 Blocpdb> 145 atoms in block 167 Block first atom: 19584 Blocpdb> 127 atoms in block 168 Block first atom: 19729 Blocpdb> 123 atoms in block 169 Block first atom: 19856 Blocpdb> 131 atoms in block 170 Block first atom: 19979 Blocpdb> 115 atoms in block 171 Block first atom: 20110 Blocpdb> 127 atoms in block 172 Block first atom: 20225 Blocpdb> 116 atoms in block 173 Block first atom: 20352 Blocpdb> 132 atoms in block 174 Block first atom: 20468 Blocpdb> 123 atoms in block 175 Block first atom: 20600 Blocpdb> 107 atoms in block 176 Block first atom: 20723 Blocpdb> 123 atoms in block 177 Block first atom: 20830 Blocpdb> 131 atoms in block 178 Block first atom: 20953 Blocpdb> 112 atoms in block 179 Block first atom: 21084 Blocpdb> 118 atoms in block 180 Block first atom: 21196 Blocpdb> 45 atoms in block 181 Block first atom: 21314 Blocpdb> 115 atoms in block 182 Block first atom: 21359 Blocpdb> 121 atoms in block 183 Block first atom: 21474 Blocpdb> 116 atoms in block 184 Block first atom: 21595 Blocpdb> 117 atoms in block 185 Block first atom: 21711 Blocpdb> 127 atoms in block 186 Block first atom: 21828 Blocpdb> 124 atoms in block 187 Block first atom: 21955 Blocpdb> 130 atoms in block 188 Block first atom: 22079 Blocpdb> 126 atoms in block 189 Block first atom: 22209 Blocpdb> 102 atoms in block 190 Block first atom: 22335 Blocpdb> 114 atoms in block 191 Block first atom: 22437 Blocpdb> 124 atoms in block 192 Block first atom: 22551 Blocpdb> 123 atoms in block 193 Block first atom: 22675 Blocpdb> 104 atoms in block 194 Block first atom: 22798 Blocpdb> 137 atoms in block 195 Block first atom: 22902 Blocpdb> 131 atoms in block 196 Block first atom: 23039 Blocpdb> 114 atoms in block 197 Block first atom: 23170 Blocpdb> 120 atoms in block 198 Block first atom: 23284 Blocpdb> 118 atoms in block 199 Block first atom: 23404 Blocpdb> 123 atoms in block 200 Block first atom: 23522 Blocpdb> 128 atoms in block 201 Block first atom: 23645 Blocpdb> 125 atoms in block 202 Block first atom: 23773 Blocpdb> 114 atoms in block 203 Block first atom: 23898 Blocpdb> 131 atoms in block 204 Block first atom: 24012 Blocpdb> 120 atoms in block 205 Block first atom: 24143 Blocpdb> 122 atoms in block 206 Block first atom: 24263 Blocpdb> 131 atoms in block 207 Block first atom: 24385 Blocpdb> 139 atoms in block 208 Block first atom: 24516 Blocpdb> 114 atoms in block 209 Block first atom: 24655 Blocpdb> 104 atoms in block 210 Block first atom: 24768 Blocpdb> 210 blocks. Blocpdb> At most, 145 atoms in each of them. Blocpdb> At least, 7 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: 32647186 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 0m0.165s user 0m0.164s sys 0m0.000s




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Last modification: October 18th, 2018.