5302074b3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
101 lines
4.2 KiB
Plaintext
101 lines
4.2 KiB
Plaintext
LAMMPS (30 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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Finding SHAKE clusters ...
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0 = # of size 2 clusters
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0 = # of size 3 clusters
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0 = # of size 4 clusters
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903 = # of frozen angles
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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 = 110.158 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 295.5587 -442.89515 0 -373.937 -131998.23
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100 290.87863 -434.43358 0 -366.56736 -44230.026
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200 291.92834 -434.76926 0 -366.65812 -44008.69
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300 300.25145 -435.04826 0 -364.99523 -44050.489
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400 295.94333 -436.37626 0 -367.32837 -44134.004
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500 291.82014 -433.60004 0 -365.51415 -43960.556
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600 297.07921 -434.96259 0 -365.64968 -44403.145
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700 290.21983 -434.02012 0 -366.30761 -44175.149
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800 291.85669 -434.29732 0 -366.2029 -44436.275
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900 301.54816 -436.20597 0 -365.85039 -44253.686
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1000 295.98791 -434.24829 0 -365.19 -43743.988
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Loop time of 59.4778 on 4 procs for 1000 steps with 2709 atoms
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Pair time (%) = 50.9628 (85.6837)
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Bond time (%) = 0.00689393 (0.0115908)
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Kspce time (%) = 4.90648 (8.24926)
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Neigh time (%) = 1.00524 (1.69011)
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Comm time (%) = 0.578538 (0.972696)
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Outpt time (%) = 0.019442 (0.0326879)
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Other time (%) = 1.99843 (3.35996)
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FFT time (% of Kspce) = 0.683713 (13.9349)
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FFT Gflps 3d (1d only) = 1.47928 3.47903
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Nlocal: 677.25 ave 699 max 659 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Nghost: 11513.2 ave 11625 max 11415 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Neighs: 820083 ave 844320 max 799220 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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FullNghs: 963001 ave 994085 max 936561 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Total # of neighbors = 3852004
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Ave neighs/atom = 1421.93
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Ave special neighs/atom = 2
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Neighbor list builds = 15
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Dangerous builds = 0
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