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lammps/examples/USER/atc/molecule/water.screen
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LAMMPS (24 Aug 2013)
Scanning data file ...
2 = max bonds/atom
1 = max angles/atom
Reading data file ...
orthogonal box = (-15 -15 -15) to (15 15 15)
1 by 2 by 2 MPI processor grid
2709 atoms
2709 velocities
1806 bonds
903 angles
Finding 1-2 1-3 1-4 neighbors ...
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
Lattice spacing in x,y,z = 0.05 0.05 0.05
2709 atoms in group water
1806 atoms in group hyd
903 atoms in group oxy
Finding 1-2 1-3 1-4 neighbors ...
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
ATC: constructing electrostatic species coupling with parameter file water.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from water.mat
ATC: creating fem_efield extrinsic model
ATC: 1 materials defined from water.mat
ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationHyd
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationOxy
species_concentration : species_concentrationHyd
species_concentration : species_concentrationOxy
PPPM initialization ...
G vector (1/distance) = 0.297171
grid = 18 18 18
stencil order = 5
estimated absolute RMS force accuracy = 0.00115732
estimated relative force accuracy = 8.03715e-05
using double precision FFTs
3d grid and FFT values/proc = 6400 1620
Setting up run ...
ATC: WARNING: material: [water] cannot find mass_density
ATC: WARNING: physics model: [species], material: [water] does not provide all interfaces for <mass_density> physics and will be treated as null
ATC: WARNING: all initial conditions for mass_density have not been defined and the undefined are assumed zero
ATC: WARNING: all initial conditions for charge_density have not been defined and the undefined are assumed zero
ATC: WARNING: all initial conditions for species_concentration have not been defined and the undefined are assumed zero
ATC: WARNING: material: [water] cannot find mass_density
ATC: WARNING: physics model: [species electrostatic], material: [water] does not provide all interfaces for <mass_density> physics and will be treated as null
Memory usage per processor = 109.05 Mbytes
Step Temp E_pair E_mol TotEng Press
0 197.00275 -442.89515 0.59348399 -373.34352 21627.063
100 829.3047 -532.01992 298.21091 56.477887 47888.516
200 742.78324 -696.73237 968.19413 531.46299 -41757.145
300 1194.0466 -640.77501 416.31161 193.49647 -47297.597
400 722.14402 -655.95913 486.9587 83.776311 -117009.94
500 856.93093 -774.82666 955.23125 480.36167 -144380.28
600 614.34783 -818.49346 1205.9216 602.47228 -170076.9
700 738.19704 -704.05013 689.90234 244.2481 -138086.85
800 899.87085 -671.8463 565.65986 208.80118 -105587
900 906.34218 -708.2316 826.83201 435.85323 -84326.936
1000 920.33455 -635.04397 592.63924 279.74592 -40120.926
Loop time of 65.5694 on 4 procs for 1000 steps with 2709 atoms
Pair time (%) = 52.5051 (80.0756)
Bond time (%) = 0.14109 (0.215176)
Kspce time (%) = 8.3972 (12.8066)
Neigh time (%) = 1.53506 (2.34113)
Comm time (%) = 0.915804 (1.39669)
Outpt time (%) = 0.0142876 (0.02179)
Other time (%) = 2.06087 (3.14303)
FFT time (% of Kspce) = 0.687578 (8.18818)
FFT Gflps 3d (1d only) = 1.47096 3.5009
Nlocal: 677.25 ave 694 max 650 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost: 11513.2 ave 11662 max 11354 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 821091 ave 848197 max 781864 min
Histogram: 1 0 0 0 1 0 0 0 0 2
FullNghs: 963818 ave 999880 max 913538 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Total # of neighbors = 3855272
Ave neighs/atom = 1423.13
Ave special neighs/atom = 2
Neighbor list builds = 23
Dangerous builds = 0
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