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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4711 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-09-06 19:26:20 +00:00
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examples/eim/log.eim.15Jan10.linux.1
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LAMMPS (4 Sep 2010)
# NaCl test problem for embedded atom method (EIM) potential
units metal
atom_style atomic
boundary p p p
lattice diamond 5.0
Lattice spacing in x,y,z = 5 5 5
read_data data.eim
orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
1 by 1 by 1 processor grid
2000 atoms
2000 velocities
pair_style eim
pair_coeff * * Na Cl ffield.eim Na Cl
neighbor 0.3 bin
neigh_modify delay 0
timestep 0.001
thermo_style custom step pe pxx pyy pzz temp
thermo 50
velocity all create 1400.0 43454 dist gaussian mom yes
fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
run 100
Memory usage per processor = 1.8784 Mbytes
Step PotEng Pxx Pyy Pzz Temp
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
50 -5774.4337 865.73356 874.29837 679.99459 888.89401
100 -5752.6028 652.10345 601.94922 670.57848 780.52664
Loop time of 1.88106 on 1 procs for 100 steps with 2000 atoms
Pair time (%) = 1.735 (92.2349)
Neigh time (%) = 0.114158 (6.06882)
Comm time (%) = 0.00759554 (0.40379)
Outpt time (%) = 0.000128269 (0.00681897)
Other time (%) = 0.0241838 (1.28564)
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4143 ave 4143 max 4143 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 99953 ave 99953 max 99953 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 99953
Ave neighs/atom = 49.9765
Neighbor list builds = 19
Dangerous builds = 0

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examples/eim/log.eim.15Jan10.linux.4
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LAMMPS (4 Sep 2010)
# NaCl test problem for embedded atom method (EIM) potential
units metal
atom_style atomic
boundary p p p
lattice diamond 5.0
Lattice spacing in x,y,z = 5 5 5
read_data data.eim
orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
1 by 2 by 2 processor grid
2000 atoms
2000 velocities
pair_style eim
pair_coeff * * Na Cl ffield.eim Na Cl
neighbor 0.3 bin
neigh_modify delay 0
timestep 0.001
thermo_style custom step pe pxx pyy pzz temp
thermo 50
velocity all create 1400.0 43454 dist gaussian mom yes
fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
run 100
Memory usage per processor = 1.61576 Mbytes
Step PotEng Pxx Pyy Pzz Temp
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
50 -5774.4337 865.73356 874.29837 679.99459 888.89401
100 -5752.6028 652.10345 601.94922 670.57848 780.52664
Loop time of 0.504164 on 4 procs for 100 steps with 2000 atoms
Pair time (%) = 0.446958 (88.6533)
Neigh time (%) = 0.0271043 (5.37608)
Comm time (%) = 0.0210254 (4.17035)
Outpt time (%) = 0.000193715 (0.038423)
Other time (%) = 0.00888246 (1.76182)
Nlocal: 500 ave 501 max 499 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 2149.25 ave 2152 max 2147 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 24988.2 ave 25097 max 24892 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Total # of neighbors = 99953
Ave neighs/atom = 49.9765
Neighbor list builds = 19
Dangerous builds = 0