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***  condhead  ***

LOGs for ID: 220312175125135273

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 = 220312175125135273.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 220312175125135273.atom to be opened. Openam> File opened: 220312175125135273.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 = 3621 First residue number = 9 Last residue number = 1281 Number of atoms found = 28861 Mean number per residue = 8.0 Pdbmat> Coordinate statistics: = 226.308090 +/- 25.152009 From: 161.739000 To: 337.824000 = 220.080990 +/- 28.125418 From: 146.252000 To: 284.625000 = 247.868808 +/- 111.732538 From: 10.637000 To: 393.639000 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 -1.7380 % Filled. Pdbmat> 9500179 non-zero elements. Pdbmat> 1036497 atom-atom interactions. Pdbmat> Number per atom= 71.83 +/- 18.93 Maximum number = 121 Minimum number = 8 Pdbmat> Matrix trace = 2.072994E+07 Pdbmat> Larger element = 515.219 Pdbmat> 0 elements larger than +/- 1.0E+10 Pdbmat> Normal end. automatic determination of NRBL (NRBL = nresidues/200 + 1) 3621 non-zero elements, NRBL set to 19 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 = 220312175125135273.atom Eigenvector OUTPut file = matrix.eigenrtb Nb of VECTors required = 106 EigeNVALues chosen = LOWE Type of SUBStructuring = NONE Nb of residues per BLOck = 19 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 220312175125135273.atom to be opened. Openam> file on opening on unit 11: 220312175125135273.atom Blocpdb> Coordinate file in PDB format. Blocpdb> 28861 atoms picked in pdb file. Blocpdb> All masses set to unity. Blocpdb> Coordinate file is rewritten. Blocpdb> Substructuring: Blocpdb> 19 residue(s) per block. Blocpdb> 3621 residues. Blocpdb> 146 atoms in block 1 Block first atom: 1 Blocpdb> 153 atoms in block 2 Block first atom: 147 Blocpdb> 152 atoms in block 3 Block first atom: 300 Blocpdb> 160 atoms in block 4 Block first atom: 452 Blocpdb> 149 atoms in block 5 Block first atom: 612 Blocpdb> 145 atoms in block 6 Block first atom: 761 Blocpdb> 148 atoms in block 7 Block first atom: 906 Blocpdb> 138 atoms in block 8 Block first atom: 1054 Blocpdb> 166 atoms in block 9 Block first atom: 1192 Blocpdb> 165 atoms in block 10 Block first atom: 1358 Blocpdb> 156 atoms in block 11 Block first atom: 1523 Blocpdb> 152 atoms in block 12 Block first atom: 1679 Blocpdb> 153 atoms in block 13 Block first atom: 1831 Blocpdb> 141 atoms in block 14 Block first atom: 1984 Blocpdb> 149 atoms in block 15 Block first atom: 2125 Blocpdb> 140 atoms in block 16 Block first atom: 2274 Blocpdb> 146 atoms in block 17 Block first atom: 2414 Blocpdb> 140 atoms in block 18 Block first atom: 2560 Blocpdb> 149 atoms in block 19 Block first atom: 2700 Blocpdb> 156 atoms in block 20 Block first atom: 2849 Blocpdb> 150 atoms in block 21 Block first atom: 3005 Blocpdb> 138 atoms in block 22 Block first atom: 3155 Blocpdb> 141 atoms in block 23 Block first atom: 3293 Blocpdb> 154 atoms in block 24 Block first atom: 3434 Blocpdb> 145 atoms in block 25 Block first atom: 3588 Blocpdb> 152 atoms in block 26 Block first atom: 3733 Blocpdb> 152 atoms in block 27 Block first atom: 3885 Blocpdb> 148 atoms in block 28 Block first atom: 4037 Blocpdb> 157 atoms in block 29 Block first atom: 4185 Blocpdb> 141 atoms in block 30 Block first atom: 4342 Blocpdb> 142 atoms in block 31 Block first atom: 4483 Blocpdb> 149 atoms in block 32 Block first atom: 4625 Blocpdb> 162 atoms in block 33 Block first atom: 4774 Blocpdb> 146 atoms in block 34 Block first atom: 4936 Blocpdb> 159 atoms in block 35 Block first atom: 5082 Blocpdb> 153 atoms in block 36 Block first atom: 5241 Blocpdb> 151 atoms in block 37 Block first atom: 5394 Blocpdb> 136 atoms in block 38 Block first atom: 5545 Blocpdb> 157 atoms in block 39 Block first atom: 5681 Blocpdb> 146 atoms in block 40 Block first atom: 5838 Blocpdb> 142 atoms in block 41 Block first atom: 5984 Blocpdb> 141 atoms in block 42 Block first atom: 6126 Blocpdb> 153 atoms in block 43 Block first atom: 6267 Blocpdb> 165 atoms in block 44 Block first atom: 6420 Blocpdb> 159 atoms in block 45 Block first atom: 6585 Blocpdb> 154 atoms in block 46 Block first atom: 6744 Blocpdb> 141 atoms in block 47 Block first atom: 6898 Blocpdb> 150 atoms in block 48 Block first atom: 7039 Blocpdb> 143 atoms in block 49 Block first atom: 7189 Blocpdb> 158 atoms in block 50 Block first atom: 7332 Blocpdb> 153 atoms in block 51 Block first atom: 7490 Blocpdb> 137 atoms in block 52 Block first atom: 7643 Blocpdb> 144 atoms in block 53 Block first atom: 7780 Blocpdb> 143 atoms in block 54 Block first atom: 7924 Blocpdb> 131 atoms in block 55 Block first atom: 8067 Blocpdb> 156 atoms in block 56 Block first atom: 8198 Blocpdb> 142 atoms in block 57 Block first atom: 8354 Blocpdb> 165 atoms in block 58 Block first atom: 8496 Blocpdb> 141 atoms in block 59 Block first atom: 8661 Blocpdb> 141 atoms in block 60 Block first atom: 8802 Blocpdb> 155 atoms in block 61 Block first atom: 8943 Blocpdb> 150 atoms in block 62 Block first atom: 9098 Blocpdb> 157 atoms in block 63 Block first atom: 9248 Blocpdb> 169 atoms in block 64 Block first atom: 9405 Blocpdb> 151 atoms in block 65 Block first atom: 9574 Blocpdb> 119 atoms in block 66 Block first atom: 9725 Blocpdb> 157 atoms in block 67 Block first atom: 9844 Blocpdb> 135 atoms in block 68 Block first atom: 10001 Blocpdb> 141 atoms in block 69 Block first atom: 10136 Blocpdb> 145 atoms in block 70 Block first atom: 10277 Blocpdb> 143 atoms in block 71 Block first atom: 10422 Blocpdb> 150 atoms in block 72 Block first atom: 10565 Blocpdb> 149 atoms in block 73 Block first atom: 10715 Blocpdb> 150 atoms in block 74 Block first atom: 10864 Blocpdb> 140 atoms in block 75 Block first atom: 11014 Blocpdb> 162 atoms in block 76 Block first atom: 11154 Blocpdb> 157 atoms in block 77 Block first atom: 11316 Blocpdb> 169 atoms in block 78 Block first atom: 11473 Blocpdb> 161 atoms in block 79 Block first atom: 11642 Blocpdb> 159 atoms in block 80 Block first atom: 11803 Blocpdb> 157 atoms in block 81 Block first atom: 11962 Blocpdb> 146 atoms in block 82 Block first atom: 12119 Blocpdb> 153 atoms in block 83 Block first atom: 12265 Blocpdb> 153 atoms in block 84 Block first atom: 12418 Blocpdb> 145 atoms in block 85 Block first atom: 12571 Blocpdb> 143 atoms in block 86 Block first atom: 12716 Blocpdb> 123 atoms in block 87 Block first atom: 12859 Blocpdb> 141 atoms in block 88 Block first atom: 12982 Blocpdb> 154 atoms in block 89 Block first atom: 13123 Blocpdb> 156 atoms in block 90 Block first atom: 13277 Blocpdb> 164 atoms in block 91 Block first atom: 13433 Blocpdb> 162 atoms in block 92 Block first atom: 13597 Blocpdb> 162 atoms in block 93 Block first atom: 13759 Blocpdb> 148 atoms in block 94 Block first atom: 13921 Blocpdb> 143 atoms in block 95 Block first atom: 14069 Blocpdb> 147 atoms in block 96 Block first atom: 14212 Blocpdb> 154 atoms in block 97 Block first atom: 14359 Blocpdb> 140 atoms in block 98 Block first atom: 14513 Blocpdb> 156 atoms in block 99 Block first atom: 14653 Blocpdb> 154 atoms in block 100 Block first atom: 14809 Blocpdb> 135 atoms in block 101 Block first atom: 14963 Blocpdb> 144 atoms in block 102 Block first atom: 15098 Blocpdb> 160 atoms in block 103 Block first atom: 15242 Blocpdb> 166 atoms in block 104 Block first atom: 15402 Blocpdb> 157 atoms in block 105 Block first atom: 15568 Blocpdb> 155 atoms in block 106 Block first atom: 15725 Blocpdb> 164 atoms in block 107 Block first atom: 15880 Blocpdb> 158 atoms in block 108 Block first atom: 16044 Blocpdb> 145 atoms in block 109 Block first atom: 16202 Blocpdb> 160 atoms in block 110 Block first atom: 16347 Blocpdb> 154 atoms in block 111 Block first atom: 16507 Blocpdb> 143 atoms in block 112 Block first atom: 16661 Blocpdb> 151 atoms in block 113 Block first atom: 16804 Blocpdb> 154 atoms in block 114 Block first atom: 16955 Blocpdb> 148 atoms in block 115 Block first atom: 17109 Blocpdb> 165 atoms in block 116 Block first atom: 17257 Blocpdb> 151 atoms in block 117 Block first atom: 17422 Blocpdb> 157 atoms in block 118 Block first atom: 17573 Blocpdb> 163 atoms in block 119 Block first atom: 17730 Blocpdb> 154 atoms in block 120 Block first atom: 17893 Blocpdb> 155 atoms in block 121 Block first atom: 18047 Blocpdb> 129 atoms in block 122 Block first atom: 18202 Blocpdb> 151 atoms in block 123 Block first atom: 18331 Blocpdb> 137 atoms in block 124 Block first atom: 18482 Blocpdb> 149 atoms in block 125 Block first atom: 18619 Blocpdb> 159 atoms in block 126 Block first atom: 18768 Blocpdb> 148 atoms in block 127 Block first atom: 18927 Blocpdb> 67 atoms in block 128 Block first atom: 19075 Blocpdb> 151 atoms in block 129 Block first atom: 19142 Blocpdb> 148 atoms in block 130 Block first atom: 19293 Blocpdb> 148 atoms in block 131 Block first atom: 19441 Blocpdb> 157 atoms in block 132 Block first atom: 19589 Blocpdb> 152 atoms in block 133 Block first atom: 19746 Blocpdb> 157 atoms in block 134 Block first atom: 19898 Blocpdb> 149 atoms in block 135 Block first atom: 20055 Blocpdb> 156 atoms in block 136 Block first atom: 20204 Blocpdb> 148 atoms in block 137 Block first atom: 20360 Blocpdb> 152 atoms in block 138 Block first atom: 20508 Blocpdb> 162 atoms in block 139 Block first atom: 20660 Blocpdb> 148 atoms in block 140 Block first atom: 20822 Blocpdb> 169 atoms in block 141 Block first atom: 20970 Blocpdb> 168 atoms in block 142 Block first atom: 21139 Blocpdb> 156 atoms in block 143 Block first atom: 21307 Blocpdb> 157 atoms in block 144 Block first atom: 21463 Blocpdb> 163 atoms in block 145 Block first atom: 21620 Blocpdb> 156 atoms in block 146 Block first atom: 21783 Blocpdb> 153 atoms in block 147 Block first atom: 21939 Blocpdb> 159 atoms in block 148 Block first atom: 22092 Blocpdb> 154 atoms in block 149 Block first atom: 22251 Blocpdb> 154 atoms in block 150 Block first atom: 22405 Blocpdb> 153 atoms in block 151 Block first atom: 22559 Blocpdb> 135 atoms in block 152 Block first atom: 22712 Blocpdb> 154 atoms in block 153 Block first atom: 22847 Blocpdb> 165 atoms in block 154 Block first atom: 23001 Blocpdb> 149 atoms in block 155 Block first atom: 23166 Blocpdb> 147 atoms in block 156 Block first atom: 23315 Blocpdb> 148 atoms in block 157 Block first atom: 23462 Blocpdb> 139 atoms in block 158 Block first atom: 23610 Blocpdb> 147 atoms in block 159 Block first atom: 23749 Blocpdb> 153 atoms in block 160 Block first atom: 23896 Blocpdb> 161 atoms in block 161 Block first atom: 24049 Blocpdb> 153 atoms in block 162 Block first atom: 24210 Blocpdb> 166 atoms in block 163 Block first atom: 24363 Blocpdb> 132 atoms in block 164 Block first atom: 24529 Blocpdb> 144 atoms in block 165 Block first atom: 24661 Blocpdb> 156 atoms in block 166 Block first atom: 24805 Blocpdb> 167 atoms in block 167 Block first atom: 24961 Blocpdb> 162 atoms in block 168 Block first atom: 25128 Blocpdb> 147 atoms in block 169 Block first atom: 25290 Blocpdb> 151 atoms in block 170 Block first atom: 25437 Blocpdb> 148 atoms in block 171 Block first atom: 25588 Blocpdb> 159 atoms in block 172 Block first atom: 25736 Blocpdb> 137 atoms in block 173 Block first atom: 25895 Blocpdb> 155 atoms in block 174 Block first atom: 26032 Blocpdb> 146 atoms in block 175 Block first atom: 26187 Blocpdb> 149 atoms in block 176 Block first atom: 26333 Blocpdb> 161 atoms in block 177 Block first atom: 26482 Blocpdb> 149 atoms in block 178 Block first atom: 26643 Blocpdb> 164 atoms in block 179 Block first atom: 26792 Blocpdb> 147 atoms in block 180 Block first atom: 26956 Blocpdb> 149 atoms in block 181 Block first atom: 27103 Blocpdb> 156 atoms in block 182 Block first atom: 27252 Blocpdb> 163 atoms in block 183 Block first atom: 27408 Blocpdb> 169 atoms in block 184 Block first atom: 27571 Blocpdb> 148 atoms in block 185 Block first atom: 27740 Blocpdb> 149 atoms in block 186 Block first atom: 27888 Blocpdb> 151 atoms in block 187 Block first atom: 28037 Blocpdb> 159 atoms in block 188 Block first atom: 28188 Blocpdb> 151 atoms in block 189 Block first atom: 28347 Blocpdb> 163 atoms in block 190 Block first atom: 28498 Blocpdb> 155 atoms in block 191 Block first atom: 28661 Blocpdb> 46 atoms in block 192 Block first atom: 28815 Blocpdb> 192 blocks. Blocpdb> At most, 169 atoms in each of them. Blocpdb> At least, 46 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: 44154631 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 0m0.117s user 0m0.108s sys 0m0.008s




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Last modification: October 18th, 2018.