LAMMPS (30 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 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 903 = # of frozen angles 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 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 physics and will be treated as null Memory usage per processor = 110.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 295.5587 -442.89515 0 -373.937 -131998.23 100 290.87863 -434.43358 0 -366.56736 -44230.026 200 291.92834 -434.76926 0 -366.65812 -44008.69 300 300.25145 -435.04826 0 -364.99523 -44050.489 400 295.94333 -436.37626 0 -367.32837 -44134.004 500 291.82014 -433.60004 0 -365.51415 -43960.556 600 297.07921 -434.96259 0 -365.64968 -44403.145 700 290.21983 -434.02012 0 -366.30761 -44175.149 800 291.85669 -434.29732 0 -366.2029 -44436.275 900 301.54816 -436.20597 0 -365.85039 -44253.686 1000 295.98791 -434.24829 0 -365.19 -43743.988 Loop time of 59.4778 on 4 procs for 1000 steps with 2709 atoms Pair time (%) = 50.9628 (85.6837) Bond time (%) = 0.00689393 (0.0115908) Kspce time (%) = 4.90648 (8.24926) Neigh time (%) = 1.00524 (1.69011) Comm time (%) = 0.578538 (0.972696) Outpt time (%) = 0.019442 (0.0326879) Other time (%) = 1.99843 (3.35996) FFT time (% of Kspce) = 0.683713 (13.9349) FFT Gflps 3d (1d only) = 1.47928 3.47903 Nlocal: 677.25 ave 699 max 659 min Histogram: 1 0 1 0 0 1 0 0 0 1 Nghost: 11513.2 ave 11625 max 11415 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 820083 ave 844320 max 799220 min Histogram: 1 0 1 0 0 1 0 0 0 1 FullNghs: 963001 ave 994085 max 936561 min Histogram: 1 0 1 0 0 1 0 0 0 1 Total # of neighbors = 3852004 Ave neighs/atom = 1421.93 Ave special neighs/atom = 2 Neighbor list builds = 15 Dangerous builds = 0