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N2_04_1ubq_charge_4e_min.log
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N2_04_1ubq_charge_4e_min.log
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*********************************************************
INPUT:: Simulation Parameters
*********************************************************
target filename : 04_1ubq_charge_4e_min.pqr
number of probe : 10000
number of iterarions : 10
number of tasks : 4
number of threads : 24
seed number : 2104
gas buffer : N2
Target Temperature (K) : 298
timestep (fs) : 10
Skin cell size (Ang) : 0.01
Equipotential : no
Cut short-range interaction : yes
LJ cutoff (Ang) : 12
Apply long-range interaction : yes
Cut long-range interaction : yes
Coulomb cutoff (Ang) : 25
Apply induced-dipole interaction : yes
alpha (Ang^3) : 1.71
force_type: 6
*********************************************************
Force Field parameters:
*********************************************************
Symbol mass (amu) epislon (kcal/mol) sigma(Angstroms)
C 12.011 0.0824736 3.2255
N 14.007 0.0758527 3.5719
H 1.008 0.0362711 1.8986
O 15.999 0.062323 3.075
S 32.06 0.138032 3.4237
P 30.9738 0.145372 3.47
*********************************************************
MOLECULE:: orientation around the inertia principal axis
*********************************************************
Inertia matrix a.u. Ang^2:
{ 774050 -98727 -119273 }
{ -98727 765481 -55190.9 }
{ -119273 -55190.9 711486 }
Rotation matrix applied to molecule:
{ 0.797039 -0.460096 -0.391204 }
{ 0.592383 0.469553 0.654677 }
{ -0.117523 -0.753546 0.646805 }
Molecule radius: 22.0778 Ang
orientation time of molecule target: 0.012224 s
target mass: 8568.9 amu
gas mass: 28.014 amu
reduce mass: 28.014 amu
charge state: 4 e
*********************************************************
Geometric Ellipsoid:
*********************************************************
maximal distances: 13.373 14.2779 21.6306 Ang
Initial axis length: 64.4806 65.3855 72.7382 Ang
Ellipsoid axis length: 65.9306 66.8355 74.1882 Ang
ellipsoid calculation time: 0.000411987 s
maximal impact parameter: 74.1882 Ang
*********************************************************
Linked-cell:
Numbers of cells: 1716
Nx: 11 Ny: 12 Nz: 13
Filled cells: 25
Empty cells: 1691
Average atoms per cell: 49.4
Maximum atoms per cell: 205
Minimum atoms per cell: 1
Simulation box:
lx: 132.11 Ang
ly: 144.12 Ang
lz: 156.13 Ang
linked-cell calculation time: 0.00166392 s
time info: 0.000929117 s
*********************************************************
Trajectory calculations
*********************************************************
out target time: 28.2559 s
Ntraj: 10000
Nfree: 1418
Nscatter: 8582
Nlost: 0
omega: 1277.05
Ntraj: 10000
Nfree: 1346
Nscatter: 8651
Nlost: 3
omega: 1328.03
Ntraj: 10000
Nfree: 1286
Nscatter: 8712
Nlost: 2
omega: 1279.05
Ntraj: 10000
Nfree: 1351
Nscatter: 8648
Nlost: 1
omega: 1229.36
Ntraj: 10000
Nfree: 1338
Nscatter: 8662
Nlost: 0
omega: 1298.88
Ntraj: 10000
Nfree: 1362
Nscatter: 8634
Nlost: 4
omega: 1339.42
Ntraj: 10000
Nfree: 1359
Nscatter: 8639
Nlost: 2
omega: 1247.7
Ntraj: 10000
Nfree: 1388
Nscatter: 8608
Nlost: 4
omega: 1217.62
Ntraj: 10000
Nfree: 1375
Nscatter: 8621
Nlost: 4
omega: 1230.13
Ntraj: 10000
Nfree: 1279
Nscatter: 8719
Nlost: 2
omega: 1342.11
*********************************************************
task: 0
worker id: 58594
time create lcl and mol: 0.00041604 s
numbers of trajectories: 25000
time trajectory calculation: 8.6034 s
task: 1
worker id: 58594
time create lcl and mol: 0.000674009 s
numbers of trajectories: 25000
time trajectory calculation: 8.79498 s
task: 2
worker id: 58594
time create lcl and mol: 0.00054884 s
numbers of trajectories: 25000
time trajectory calculation: 10.7995 s
task: 3
worker id: 47741
time create lcl and mol: 0.00139499 s
numbers of trajectories: 25000
time trajectory calculation: 28.057 s
CCS time: 28.2668 s
*********************************************************
average value of CCS = 1278.93 Ang^2
error value of CCS = 14.1543 Ang^2
Total time: 28.3924 s
Program finished...