***  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 = 2607020434301875149.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 2607020434301875149.atom to be opened.
Openam> File opened: 2607020434301875149.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 = 2607020434301875149.atom
Eigenvector OUTPut file = matrix.eigenrtb
Nb of VECTors required = 106
EigeNVALues chosen = LOWE
Type of SUBStructuring = NONE
Nb of residues per BLOck = 200
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 2607020434301875149.atom to be opened.
Openam> file on opening on unit 11:
2607020434301875149.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> 200 residue(s) per block.
Blocpdb> 5308 residues.
Blocpdb> 1491 atoms in block 1
Block first atom: 1
Blocpdb> 1534 atoms in block 2
Block first atom: 1492
Blocpdb> 1463 atoms in block 3
Block first atom: 3026
Blocpdb> 1532 atoms in block 4
Block first atom: 4489
Blocpdb> 1595 atoms in block 5
Block first atom: 6021
Blocpdb> 1637 atoms in block 6
Block first atom: 7616
Blocpdb> 958 atoms in block 7
Block first atom: 9253
Blocpdb> 1491 atoms in block 8
Block first atom: 10211
Blocpdb> 1534 atoms in block 9
Block first atom: 11702
Blocpdb> 1463 atoms in block 10
Block first atom: 13236
Blocpdb> 1532 atoms in block 11
Block first atom: 14699
Blocpdb> 1595 atoms in block 12
Block first atom: 16231
Blocpdb> 1637 atoms in block 13
Block first atom: 17826
Blocpdb> 958 atoms in block 14
Block first atom: 19463
Blocpdb> 1491 atoms in block 15
Block first atom: 20421
Blocpdb> 1534 atoms in block 16
Block first atom: 21912
Blocpdb> 1463 atoms in block 17
Block first atom: 23446
Blocpdb> 1532 atoms in block 18
Block first atom: 24909
Blocpdb> 1595 atoms in block 19
Block first atom: 26441
Blocpdb> 1637 atoms in block 20
Block first atom: 28036
Blocpdb> 958 atoms in block 21
Block first atom: 29673
Blocpdb> 1491 atoms in block 22
Block first atom: 30631
Blocpdb> 1534 atoms in block 23
Block first atom: 32122
Blocpdb> 1463 atoms in block 24
Block first atom: 33656
Blocpdb> 1532 atoms in block 25
Block first atom: 35119
Blocpdb> 1595 atoms in block 26
Block first atom: 36651
Blocpdb> 1637 atoms in block 27
Block first atom: 38246
Blocpdb> 958 atoms in block 28
Block first atom: 39882
Blocpdb> 28 blocks.
Blocpdb> At most, 1637 atoms in each of them.
Blocpdb> At least, 958 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: 48335843 Maximum allowed is LIWORK= 5000000
%Diagrtb-Er> IRWKMX up to: 625813642 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 0m0.157s
sys 0m0.007s
If you find results from this site helpful for your research, please cite one of our papers:
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.
|