***  HYDROLASE/PROTEIN BINDING 16-JUL-21 7FD4  ***
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 = 220323143810135347.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 220323143810135347.atom to be opened.
Openam> File opened: 220323143810135347.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 = 4696
First residue number = 2
Last residue number = 22
Number of atoms found = 36818
Mean number per residue = 7.8
Pdbmat> Coordinate statistics:
= 138.169869 +/- 32.921268 From: 63.565000 To: 235.204000
= 137.718619 +/- 33.303693 From: 66.185000 To: 243.919000
= 139.276596 +/- 43.677774 From: 53.732000 To: 244.046000
Pdbmat> Masses are all set to one.
%Pdbmat-W> residue:'UNK ' is not a well known amino-acid.
%Pdbmat-W> residue:'UNK ' is not a well known amino-acid.
%Pdbmat-W> residue:'UNK ' is not a well known amino-acid.
%Pdbmat-W> residue:'UNK ' is not a well known amino-acid.
%Pdbmat-W> residue:'UNK ' is not a well known amino-acid.
%Pdbmat-W> residue:'UNK ' is not a well known amino-acid.
%Pdbmat-W> residue:'UNK ' is not a well known amino-acid.
%Pdbmat-W> residue:'UNK ' is not a well known amino-acid.
%Pdbmat-W> residue:'UNK ' is not a well known amino-acid.
%Pdbmat-W> ........
%Pdbmat-W> 22 residue(s) not known.
Openam> File opened: pdbmat.xyzm
Pdbmat> Coordinates and masses considered are saved.
Openam> File opened: pdbmat.sdijb
Pdbmat> Matrix statistics:
Pdbmat> The matrix is -3.8133 % Filled.
Pdbmat> 13054927 non-zero elements.
Pdbmat> 1426236 atom-atom interactions.
Pdbmat> Number per atom= 77.47 +/- 18.41
Maximum number = 126
Minimum number = 10
Pdbmat> Matrix trace = 2.852472E+07
Pdbmat> Larger element = 500.331
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 = 220323143810135347.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 220323143810135347.atom to be opened.
Openam> file on opening on unit 11:
220323143810135347.atom
Blocpdb> Coordinate file in PDB format.
Blocpdb> 36818 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> 4696 residues.
Blocpdb> 3991 atoms in block 1
Block first atom: 1
Blocpdb> 2127 atoms in block 2
Block first atom: 3992
Blocpdb> 3991 atoms in block 3
Block first atom: 6119
Blocpdb> 2127 atoms in block 4
Block first atom: 10110
Blocpdb> 3991 atoms in block 5
Block first atom: 12237
Blocpdb> 2127 atoms in block 6
Block first atom: 16228
Blocpdb> 3991 atoms in block 7
Block first atom: 18355
Blocpdb> 2127 atoms in block 8
Block first atom: 22346
Blocpdb> 3991 atoms in block 9
Block first atom: 24473
Blocpdb> 2127 atoms in block 10
Block first atom: 28464
Blocpdb> 3991 atoms in block 11
Block first atom: 30591
Blocpdb> 2127 atoms in block 12
Block first atom: 34582
Blocpdb> 110 atoms in block 13
Block first atom: 36708
Blocpdb> 13 blocks.
Blocpdb> At most, 3991 atoms in each of them.
Blocpdb> At least, 110 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> 78 eigenvectors, only, can be determined.
Diagrtb> Memory allocation for RTB_to_modes.
%Diagrtb-Er> IIWKMX up to: 286805459 Maximum allowed is LIWORK= 5000000
%Diagrtb-Er> IRWKMX up to: 1465818472 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 0m0.209s
user 0m0.204s
sys 0m0.004s
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).
Last modification: October 18th, 2018.
|