b22a8a7b61
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10639 f3b2605a-c512-4ea7-a41b-209d697bcdaa
96 lines
4.0 KiB
Plaintext
96 lines
4.0 KiB
Plaintext
LAMMPS (24 Aug 2013)
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Scanning data file ...
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2 = max bonds/atom
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1 = max angles/atom
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Reading data file ...
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orthogonal box = (-15 -15 -15) to (15 15 15)
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1 by 2 by 2 MPI processor grid
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2709 atoms
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2709 velocities
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1806 bonds
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903 angles
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Finding 1-2 1-3 1-4 neighbors ...
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2 = max # of 1-2 neighbors
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1 = max # of 1-3 neighbors
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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Lattice spacing in x,y,z = 0.05 0.05 0.05
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2709 atoms in group water
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1806 atoms in group hyd
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903 atoms in group oxy
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Finding 1-2 1-3 1-4 neighbors ...
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2 = max # of 1-2 neighbors
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1 = max # of 1-3 neighbors
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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ATC: constructing electrostatic species coupling with parameter file water.mat
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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ATC: 1 materials defined from water.mat
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ATC: creating fem_efield extrinsic model
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ATC: 1 materials defined from water.mat
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ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationHyd
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NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationOxy
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species_concentration : species_concentrationHyd
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species_concentration : species_concentrationOxy
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PPPM initialization ...
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G vector (1/distance) = 0.297171
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grid = 18 18 18
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stencil order = 5
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estimated absolute RMS force accuracy = 0.00115732
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estimated relative force accuracy = 8.03715e-05
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using double precision FFTs
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3d grid and FFT values/proc = 6400 1620
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Setting up run ...
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ATC: WARNING: material: [water] cannot find mass_density
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ATC: WARNING: physics model: [species], material: [water] does not provide all interfaces for <mass_density> physics and will be treated as null
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ATC: WARNING: all initial conditions for mass_density have not been defined and the undefined are assumed zero
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ATC: WARNING: all initial conditions for charge_density have not been defined and the undefined are assumed zero
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ATC: WARNING: all initial conditions for species_concentration have not been defined and the undefined are assumed zero
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ATC: WARNING: material: [water] cannot find mass_density
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ATC: WARNING: physics model: [species electrostatic], material: [water] does not provide all interfaces for <mass_density> physics and will be treated as null
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Memory usage per processor = 109.05 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 197.00275 -442.89515 0.59348399 -373.34352 21627.063
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100 829.3047 -532.01992 298.21091 56.477887 47888.516
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200 742.78324 -696.73237 968.19413 531.46299 -41757.145
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300 1194.0466 -640.77501 416.31161 193.49647 -47297.597
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400 722.14402 -655.95913 486.9587 83.776311 -117009.94
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500 856.93093 -774.82666 955.23125 480.36167 -144380.28
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600 614.34783 -818.49346 1205.9216 602.47228 -170076.9
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700 738.19704 -704.05013 689.90234 244.2481 -138086.85
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800 899.87085 -671.8463 565.65986 208.80118 -105587
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900 906.34218 -708.2316 826.83201 435.85323 -84326.936
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1000 920.33455 -635.04397 592.63924 279.74592 -40120.926
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Loop time of 67.1496 on 4 procs for 1000 steps with 2709 atoms
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Pair time (%) = 52.7003 (78.4819)
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Bond time (%) = 0.142409 (0.212077)
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Kspce time (%) = 10.311 (15.3553)
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Neigh time (%) = 1.5854 (2.36099)
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Comm time (%) = 0.648017 (0.965035)
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Outpt time (%) = 0.014302 (0.0212986)
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Other time (%) = 1.74815 (2.60337)
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FFT time (% of Kspce) = 0.647065 (6.27547)
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FFT Gflps 3d (1d only) = 1.56306 3.46456
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Nlocal: 677.25 ave 694 max 650 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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Nghost: 11513.2 ave 11662 max 11354 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Neighs: 821091 ave 848197 max 781864 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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FullNghs: 963818 ave 999880 max 913538 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Total # of neighbors = 3855272
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Ave neighs/atom = 1423.13
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Ave special neighs/atom = 2
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Neighbor list builds = 23
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Dangerous builds = 0
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