***  LIPID BINDING PROTEIN 2024-11-11 XXXX  ***
Output from eigenvector calculation:
STDOUT:
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 = 251228183405581878.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 251228183405581878.atom to be opened.
Openam> File opened: 251228183405581878.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 = 4526
First residue number = 38
Last residue number = 4563
Number of atoms found = 36083
Mean number per residue = 8.0
Pdbmat> Coordinate statistics:
= 249.661647 +/- 42.063888 From: 159.699000 To: 333.073000
= 248.523480 +/- 56.448228 From: 138.169000 To: 361.451000
= 260.137039 +/- 66.578223 From: 141.333000 To: 388.458000
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 -2.0816 % Filled.
Pdbmat> 12145487 non-zero elements.
Pdbmat> 1325666 atom-atom interactions.
Pdbmat> Number per atom= 73.48 +/- 16.34
Maximum number = 126
Minimum number = 12
Pdbmat> Matrix trace = 2.651332E+07
Pdbmat> Larger element = 482.995
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 = 251228183405581878.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 500
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 251228183405581878.atom to be opened.
Openam> file on opening on unit 11:
251228183405581878.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 36083 atoms picked in pdb file.
Blocpdb> All masses set to unity.
Blocpdb> Coordinate file is rewritten.
Blocpdb> Substructuring:
Blocpdb> 500 residue(s) per block.
Blocpdb> 4526 residues.
Blocpdb> 3935 atoms in block 1
Block first atom: 1
Blocpdb> 3897 atoms in block 2
Block first atom: 3936
Blocpdb> 3978 atoms in block 3
Block first atom: 7833
Blocpdb> 3858 atoms in block 4
Block first atom: 11811
Blocpdb> 4175 atoms in block 5
Block first atom: 15669
Blocpdb> 3948 atoms in block 6
Block first atom: 19844
Blocpdb> 3948 atoms in block 7
Block first atom: 23792
Blocpdb> 3977 atoms in block 8
Block first atom: 27740
Blocpdb> 4164 atoms in block 9
Block first atom: 31717
Blocpdb> 203 atoms in block 10
Block first atom: 35880
Blocpdb> 10 blocks.
Blocpdb> At most, 4175 atoms in each of them.
Blocpdb> At least, 203 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-Wn> 60 eigenvectors, only, can be determined.
Diagrtb> Memory allocation for RTB_to_modes.
%Diagrtb-Er> IIWKMX up to: 313851251 Maximum allowed is LIWORK= 5000000
%Diagrtb-Er> IRWKMX up to: 1512694351 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 0m0.164s
user 0m0.154s
sys 0m0.010s
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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: december 26th, 2025.
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