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***  VIRAL PROTEIN 24-NOV-20 7B18  ***

LOGs for ID: 220207192319103858

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 = 220207192319103858.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 220207192319103858.atom to be opened. Openam> File opened: 220207192319103858.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 = 3742 First residue number = 29 Last residue number = 113 Number of atoms found = 29489 Mean number per residue = 7.9 Pdbmat> Coordinate statistics: = 313.063488 +/- 28.016609 From: 247.116000 To: 387.809000 = 305.273581 +/- 24.730167 From: 228.688000 To: 366.172000 = 287.501001 +/- 45.043296 From: 187.526000 To: 393.853000 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 -2.8734 % Filled. Pdbmat> 10968288 non-zero elements. Pdbmat> 1199246 atom-atom interactions. Pdbmat> Number per atom= 81.34 +/- 21.71 Maximum number = 132 Minimum number = 11 Pdbmat> Matrix trace = 2.398492E+07 Pdbmat> Larger element = 501.525 Pdbmat> 0 elements larger than +/- 1.0E+10 Pdbmat> Normal end. automatic determination of NRBL (NRBL = nresidues/200 + 1) 3742 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 = 220207192319103858.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 220207192319103858.atom to be opened. Openam> file on opening on unit 11: 220207192319103858.atom Blocpdb> Coordinate file in PDB format. Blocpdb> 29489 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> 3742 residues. Blocpdb> 157 atoms in block 1 Block first atom: 1 Blocpdb> 167 atoms in block 2 Block first atom: 158 Blocpdb> 30 atoms in block 3 Block first atom: 325 Blocpdb> 155 atoms in block 4 Block first atom: 355 Blocpdb> 152 atoms in block 5 Block first atom: 510 Blocpdb> 142 atoms in block 6 Block first atom: 662 Blocpdb> 102 atoms in block 7 Block first atom: 804 Blocpdb> 158 atoms in block 8 Block first atom: 906 Blocpdb> 33 atoms in block 9 Block first atom: 1064 Blocpdb> 169 atoms in block 10 Block first atom: 1097 Blocpdb> 150 atoms in block 11 Block first atom: 1266 Blocpdb> 142 atoms in block 12 Block first atom: 1416 Blocpdb> 167 atoms in block 13 Block first atom: 1558 Blocpdb> 133 atoms in block 14 Block first atom: 1725 Blocpdb> 156 atoms in block 15 Block first atom: 1858 Blocpdb> 146 atoms in block 16 Block first atom: 2014 Blocpdb> 165 atoms in block 17 Block first atom: 2160 Blocpdb> 145 atoms in block 18 Block first atom: 2325 Blocpdb> 150 atoms in block 19 Block first atom: 2470 Blocpdb> 144 atoms in block 20 Block first atom: 2620 Blocpdb> 149 atoms in block 21 Block first atom: 2764 Blocpdb> 155 atoms in block 22 Block first atom: 2913 Blocpdb> 165 atoms in block 23 Block first atom: 3068 Blocpdb> 143 atoms in block 24 Block first atom: 3233 Blocpdb> 154 atoms in block 25 Block first atom: 3376 Blocpdb> 128 atoms in block 26 Block first atom: 3530 Blocpdb> 144 atoms in block 27 Block first atom: 3658 Blocpdb> 155 atoms in block 28 Block first atom: 3802 Blocpdb> 146 atoms in block 29 Block first atom: 3957 Blocpdb> 127 atoms in block 30 Block first atom: 4103 Blocpdb> 117 atoms in block 31 Block first atom: 4230 Blocpdb> 141 atoms in block 32 Block first atom: 4347 Blocpdb> 108 atoms in block 33 Block first atom: 4488 Blocpdb> 138 atoms in block 34 Block first atom: 4596 Blocpdb> 142 atoms in block 35 Block first atom: 4734 Blocpdb> 137 atoms in block 36 Block first atom: 4876 Blocpdb> 149 atoms in block 37 Block first atom: 5013 Blocpdb> 146 atoms in block 38 Block first atom: 5162 Blocpdb> 157 atoms in block 39 Block first atom: 5308 Blocpdb> 155 atoms in block 40 Block first atom: 5465 Blocpdb> 39 atoms in block 41 Block first atom: 5620 Blocpdb> 149 atoms in block 42 Block first atom: 5659 Blocpdb> 125 atoms in block 43 Block first atom: 5808 Blocpdb> 148 atoms in block 44 Block first atom: 5933 Blocpdb> 154 atoms in block 45 Block first atom: 6081 Blocpdb> 133 atoms in block 46 Block first atom: 6235 Blocpdb> 142 atoms in block 47 Block first atom: 6368 Blocpdb> 142 atoms in block 48 Block first atom: 6510 Blocpdb> 151 atoms in block 49 Block first atom: 6652 Blocpdb> 146 atoms in block 50 Block first atom: 6803 Blocpdb> 140 atoms in block 51 Block first atom: 6949 Blocpdb> 149 atoms in block 52 Block first atom: 7089 Blocpdb> 146 atoms in block 53 Block first atom: 7238 Blocpdb> 148 atoms in block 54 Block first atom: 7384 Blocpdb> 168 atoms in block 55 Block first atom: 7532 Blocpdb> 141 atoms in block 56 Block first atom: 7700 Blocpdb> 56 atoms in block 57 Block first atom: 7841 Blocpdb> 52 atoms in block 58 Block first atom: 7897 Blocpdb> 161 atoms in block 59 Block first atom: 7949 Blocpdb> 159 atoms in block 60 Block first atom: 8110 Blocpdb> 11 atoms in block 61 Block first atom: 8269 Blocpdb> 148 atoms in block 62 Block first atom: 8280 Blocpdb> 151 atoms in block 63 Block first atom: 8428 Blocpdb> 149 atoms in block 64 Block first atom: 8579 Blocpdb> 77 atoms in block 65 Block first atom: 8728 Blocpdb> 165 atoms in block 66 Block first atom: 8805 Blocpdb> 13 atoms in block 67 Block first atom: 8970 Blocpdb> 174 atoms in block 68 Block first atom: 8983 Blocpdb> 63 atoms in block 69 Block first atom: 9157 Blocpdb> 140 atoms in block 70 Block first atom: 9220 Blocpdb> 90 atoms in block 71 Block first atom: 9360 Blocpdb> 164 atoms in block 72 Block first atom: 9450 Blocpdb> 135 atoms in block 73 Block first atom: 9614 Blocpdb> 155 atoms in block 74 Block first atom: 9749 Blocpdb> 149 atoms in block 75 Block first atom: 9904 Blocpdb> 161 atoms in block 76 Block first atom: 10053 Blocpdb> 142 atoms in block 77 Block first atom: 10214 Blocpdb> 149 atoms in block 78 Block first atom: 10356 Blocpdb> 149 atoms in block 79 Block first atom: 10505 Blocpdb> 148 atoms in block 80 Block first atom: 10654 Blocpdb> 151 atoms in block 81 Block first atom: 10802 Blocpdb> 169 atoms in block 82 Block first atom: 10953 Blocpdb> 144 atoms in block 83 Block first atom: 11122 Blocpdb> 154 atoms in block 84 Block first atom: 11266 Blocpdb> 126 atoms in block 85 Block first atom: 11420 Blocpdb> 149 atoms in block 86 Block first atom: 11546 Blocpdb> 148 atoms in block 87 Block first atom: 11695 Blocpdb> 149 atoms in block 88 Block first atom: 11843 Blocpdb> 129 atoms in block 89 Block first atom: 11992 Blocpdb> 123 atoms in block 90 Block first atom: 12121 Blocpdb> 141 atoms in block 91 Block first atom: 12244 Blocpdb> 108 atoms in block 92 Block first atom: 12385 Blocpdb> 138 atoms in block 93 Block first atom: 12493 Blocpdb> 142 atoms in block 94 Block first atom: 12631 Blocpdb> 137 atoms in block 95 Block first atom: 12773 Blocpdb> 149 atoms in block 96 Block first atom: 12910 Blocpdb> 146 atoms in block 97 Block first atom: 13059 Blocpdb> 157 atoms in block 98 Block first atom: 13205 Blocpdb> 155 atoms in block 99 Block first atom: 13362 Blocpdb> 39 atoms in block 100 Block first atom: 13517 Blocpdb> 149 atoms in block 101 Block first atom: 13556 Blocpdb> 125 atoms in block 102 Block first atom: 13705 Blocpdb> 148 atoms in block 103 Block first atom: 13830 Blocpdb> 154 atoms in block 104 Block first atom: 13978 Blocpdb> 133 atoms in block 105 Block first atom: 14132 Blocpdb> 142 atoms in block 106 Block first atom: 14265 Blocpdb> 142 atoms in block 107 Block first atom: 14407 Blocpdb> 151 atoms in block 108 Block first atom: 14549 Blocpdb> 146 atoms in block 109 Block first atom: 14700 Blocpdb> 140 atoms in block 110 Block first atom: 14846 Blocpdb> 149 atoms in block 111 Block first atom: 14986 Blocpdb> 146 atoms in block 112 Block first atom: 15135 Blocpdb> 148 atoms in block 113 Block first atom: 15281 Blocpdb> 168 atoms in block 114 Block first atom: 15429 Blocpdb> 141 atoms in block 115 Block first atom: 15597 Blocpdb> 56 atoms in block 116 Block first atom: 15738 Blocpdb> 150 atoms in block 117 Block first atom: 15794 Blocpdb> 156 atoms in block 118 Block first atom: 15944 Blocpdb> 166 atoms in block 119 Block first atom: 16100 Blocpdb> 155 atoms in block 120 Block first atom: 16266 Blocpdb> 152 atoms in block 121 Block first atom: 16421 Blocpdb> 142 atoms in block 122 Block first atom: 16573 Blocpdb> 114 atoms in block 123 Block first atom: 16715 Blocpdb> 165 atoms in block 124 Block first atom: 16829 Blocpdb> 48 atoms in block 125 Block first atom: 16994 Blocpdb> 174 atoms in block 126 Block first atom: 17042 Blocpdb> 147 atoms in block 127 Block first atom: 17216 Blocpdb> 151 atoms in block 128 Block first atom: 17363 Blocpdb> 40 atoms in block 129 Block first atom: 17514 Blocpdb> 134 atoms in block 130 Block first atom: 17554 Blocpdb> 153 atoms in block 131 Block first atom: 17688 Blocpdb> 142 atoms in block 132 Block first atom: 17841 Blocpdb> 154 atoms in block 133 Block first atom: 17983 Blocpdb> 151 atoms in block 134 Block first atom: 18137 Blocpdb> 159 atoms in block 135 Block first atom: 18288 Blocpdb> 144 atoms in block 136 Block first atom: 18447 Blocpdb> 155 atoms in block 137 Block first atom: 18591 Blocpdb> 142 atoms in block 138 Block first atom: 18746 Blocpdb> 152 atoms in block 139 Block first atom: 18888 Blocpdb> 162 atoms in block 140 Block first atom: 19040 Blocpdb> 151 atoms in block 141 Block first atom: 19202 Blocpdb> 152 atoms in block 142 Block first atom: 19353 Blocpdb> 151 atoms in block 143 Block first atom: 19505 Blocpdb> 125 atoms in block 144 Block first atom: 19656 Blocpdb> 139 atoms in block 145 Block first atom: 19781 Blocpdb> 158 atoms in block 146 Block first atom: 19920 Blocpdb> 23 atoms in block 147 Block first atom: 20078 Blocpdb> 130 atoms in block 148 Block first atom: 20101 Blocpdb> 138 atoms in block 149 Block first atom: 20231 Blocpdb> 141 atoms in block 150 Block first atom: 20369 Blocpdb> 108 atoms in block 151 Block first atom: 20510 Blocpdb> 138 atoms in block 152 Block first atom: 20618 Blocpdb> 142 atoms in block 153 Block first atom: 20756 Blocpdb> 137 atoms in block 154 Block first atom: 20898 Blocpdb> 149 atoms in block 155 Block first atom: 21035 Blocpdb> 146 atoms in block 156 Block first atom: 21184 Blocpdb> 157 atoms in block 157 Block first atom: 21330 Blocpdb> 155 atoms in block 158 Block first atom: 21487 Blocpdb> 39 atoms in block 159 Block first atom: 21642 Blocpdb> 149 atoms in block 160 Block first atom: 21681 Blocpdb> 125 atoms in block 161 Block first atom: 21830 Blocpdb> 148 atoms in block 162 Block first atom: 21955 Blocpdb> 154 atoms in block 163 Block first atom: 22103 Blocpdb> 133 atoms in block 164 Block first atom: 22257 Blocpdb> 142 atoms in block 165 Block first atom: 22390 Blocpdb> 142 atoms in block 166 Block first atom: 22532 Blocpdb> 151 atoms in block 167 Block first atom: 22674 Blocpdb> 146 atoms in block 168 Block first atom: 22825 Blocpdb> 140 atoms in block 169 Block first atom: 22971 Blocpdb> 149 atoms in block 170 Block first atom: 23111 Blocpdb> 146 atoms in block 171 Block first atom: 23260 Blocpdb> 148 atoms in block 172 Block first atom: 23406 Blocpdb> 168 atoms in block 173 Block first atom: 23554 Blocpdb> 141 atoms in block 174 Block first atom: 23722 Blocpdb> 56 atoms in block 175 Block first atom: 23863 Blocpdb> 129 atoms in block 176 Block first atom: 23919 Blocpdb> 147 atoms in block 177 Block first atom: 24048 Blocpdb> 140 atoms in block 178 Block first atom: 24195 Blocpdb> 150 atoms in block 179 Block first atom: 24335 Blocpdb> 172 atoms in block 180 Block first atom: 24485 Blocpdb> 234 atoms in block 181 Block first atom: 24657 Blocpdb> 128 atoms in block 182 Block first atom: 24891 Blocpdb> 140 atoms in block 183 Block first atom: 25019 Blocpdb> 141 atoms in block 184 Block first atom: 25159 Blocpdb> 147 atoms in block 185 Block first atom: 25300 Blocpdb> 169 atoms in block 186 Block first atom: 25447 Blocpdb> 160 atoms in block 187 Block first atom: 25616 Blocpdb> 129 atoms in block 188 Block first atom: 25776 Blocpdb> 147 atoms in block 189 Block first atom: 25905 Blocpdb> 140 atoms in block 190 Block first atom: 26052 Blocpdb> 150 atoms in block 191 Block first atom: 26192 Blocpdb> 172 atoms in block 192 Block first atom: 26342 Blocpdb> 234 atoms in block 193 Block first atom: 26514 Blocpdb> 128 atoms in block 194 Block first atom: 26748 Blocpdb> 140 atoms in block 195 Block first atom: 26876 Blocpdb> 141 atoms in block 196 Block first atom: 27016 Blocpdb> 147 atoms in block 197 Block first atom: 27157 Blocpdb> 169 atoms in block 198 Block first atom: 27304 Blocpdb> 160 atoms in block 199 Block first atom: 27473 Blocpdb> 129 atoms in block 200 Block first atom: 27633 Blocpdb> 147 atoms in block 201 Block first atom: 27762 Blocpdb> 140 atoms in block 202 Block first atom: 27909 Blocpdb> 150 atoms in block 203 Block first atom: 28049 Blocpdb> 172 atoms in block 204 Block first atom: 28199 Blocpdb> 234 atoms in block 205 Block first atom: 28371 Blocpdb> 128 atoms in block 206 Block first atom: 28605 Blocpdb> 140 atoms in block 207 Block first atom: 28733 Blocpdb> 141 atoms in block 208 Block first atom: 28873 Blocpdb> 147 atoms in block 209 Block first atom: 29014 Blocpdb> 169 atoms in block 210 Block first atom: 29161 Blocpdb> 160 atoms in block 211 Block first atom: 29329 Blocpdb> 211 blocks. Blocpdb> At most, 234 atoms in each of them. Blocpdb> At least, 11 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: 62596639 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 0m0.175s user 0m0.172s sys 0m0.000s




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Last modification: October 18th, 2018.