***  nompcdar12  ***
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 = 2607020426561873267.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 2607020426561873267.atom to be opened.
Openam> File opened: 2607020426561873267.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 = 5308
First residue number = 1
Last residue number = 1327
Number of atoms found = 40840
Mean number per residue = 7.7
Pdbmat> Coordinate statistics:
= 242.320703 +/- 29.633453 From: 166.439000 To: 323.318000
= 243.037248 +/- 29.789911 From: 160.172000 To: 325.203000
= 279.313377 +/- 49.297280 From: 154.812000 To: 382.338000
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 1.3808 % Filled.
Pdbmat> 14680576 non-zero elements.
Pdbmat> 1604229 atom-atom interactions.
Pdbmat> Number per atom= 78.56 +/- 24.78
Maximum number = 132
Minimum number = 8
Pdbmat> Matrix trace = 3.208458E+07
Pdbmat> Larger element = 520.047
Pdbmat> 0 elements larger than +/- 1.0E+10
Pdbmat> Normal end.
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 = 2607020426561873267.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 100
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 2607020426561873267.atom to be opened.
Openam> file on opening on unit 11:
2607020426561873267.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 40840 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 100 residue(s) per block.
Blocpdb> 5308 residues.
Blocpdb> 714 atoms in block 1
Block first atom: 1
Blocpdb> 777 atoms in block 2
Block first atom: 715
Blocpdb> 770 atoms in block 3
Block first atom: 1492
Blocpdb> 764 atoms in block 4
Block first atom: 2262
Blocpdb> 730 atoms in block 5
Block first atom: 3026
Blocpdb> 733 atoms in block 6
Block first atom: 3756
Blocpdb> 741 atoms in block 7
Block first atom: 4489
Blocpdb> 791 atoms in block 8
Block first atom: 5230
Blocpdb> 800 atoms in block 9
Block first atom: 6021
Blocpdb> 795 atoms in block 10
Block first atom: 6821
Blocpdb> 818 atoms in block 11
Block first atom: 7616
Blocpdb> 819 atoms in block 12
Block first atom: 8434
Blocpdb> 764 atoms in block 13
Block first atom: 9253
Blocpdb> 194 atoms in block 14
Block first atom: 10017
Blocpdb> 714 atoms in block 15
Block first atom: 10211
Blocpdb> 777 atoms in block 16
Block first atom: 10925
Blocpdb> 770 atoms in block 17
Block first atom: 11702
Blocpdb> 764 atoms in block 18
Block first atom: 12472
Blocpdb> 730 atoms in block 19
Block first atom: 13236
Blocpdb> 733 atoms in block 20
Block first atom: 13966
Blocpdb> 741 atoms in block 21
Block first atom: 14699
Blocpdb> 791 atoms in block 22
Block first atom: 15440
Blocpdb> 800 atoms in block 23
Block first atom: 16231
Blocpdb> 795 atoms in block 24
Block first atom: 17031
Blocpdb> 818 atoms in block 25
Block first atom: 17826
Blocpdb> 819 atoms in block 26
Block first atom: 18644
Blocpdb> 764 atoms in block 27
Block first atom: 19463
Blocpdb> 194 atoms in block 28
Block first atom: 20227
Blocpdb> 714 atoms in block 29
Block first atom: 20421
Blocpdb> 777 atoms in block 30
Block first atom: 21135
Blocpdb> 770 atoms in block 31
Block first atom: 21912
Blocpdb> 764 atoms in block 32
Block first atom: 22682
Blocpdb> 730 atoms in block 33
Block first atom: 23446
Blocpdb> 733 atoms in block 34
Block first atom: 24176
Blocpdb> 741 atoms in block 35
Block first atom: 24909
Blocpdb> 791 atoms in block 36
Block first atom: 25650
Blocpdb> 800 atoms in block 37
Block first atom: 26441
Blocpdb> 795 atoms in block 38
Block first atom: 27241
Blocpdb> 818 atoms in block 39
Block first atom: 28036
Blocpdb> 819 atoms in block 40
Block first atom: 28854
Blocpdb> 764 atoms in block 41
Block first atom: 29673
Blocpdb> 194 atoms in block 42
Block first atom: 30437
Blocpdb> 714 atoms in block 43
Block first atom: 30631
Blocpdb> 777 atoms in block 44
Block first atom: 31345
Blocpdb> 770 atoms in block 45
Block first atom: 32122
Blocpdb> 764 atoms in block 46
Block first atom: 32892
Blocpdb> 730 atoms in block 47
Block first atom: 33656
Blocpdb> 733 atoms in block 48
Block first atom: 34386
Blocpdb> 741 atoms in block 49
Block first atom: 35119
Blocpdb> 791 atoms in block 50
Block first atom: 35860
Blocpdb> 800 atoms in block 51
Block first atom: 36651
Blocpdb> 795 atoms in block 52
Block first atom: 37451
Blocpdb> 818 atoms in block 53
Block first atom: 38246
Blocpdb> 819 atoms in block 54
Block first atom: 39064
Blocpdb> 764 atoms in block 55
Block first atom: 39883
Blocpdb> 194 atoms in block 56
Block first atom: 40646
Blocpdb> 56 blocks.
Blocpdb> At most, 819 atoms in each of them.
Blocpdb> At least, 194 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> IIWKMX up to: 12173699 Maximum allowed is LIWORK= 5000000
%Diagrtb-Er> IRWKMX up to: 307068490 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 0m0.208s
user 0m0.196s
sys 0m0.012s
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elNémo
is maintained by Yves-Henri Sanejouand.
It was developed
by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Between 2015 and 2025, it was hosted by US2B (Nantes).
Last modification: april 24th, 2026.
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