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lammps/examples/eim/log.15Feb16.eim.g++.4
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LAMMPS (15 Feb 2016)
# 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 MPI processor grid
reading atoms ...
2000 atoms
reading velocities ...
2000 velocities
pair_style eim
pair_coeff * * Na Cl ffield.eim Na Cl
Reading potential file ffield.eim with DATE: 2010-08-31
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
#dump id all atom 100 dump.eim
#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 element Na Cl
#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 element Na Cl
run 500
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.906
ghost atom cutoff = 7.906
binsize = 3.953 -> bins = 10 10 10
Memory usage per processor = 2.21734 Mbytes
Step PotEng Pxx Pyy Pzz Temp
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
50 -5773.8661 889.73924 898.43321 703.5365 891.68472
100 -5742.8192 866.6183 817.86837 889.72898 838.77403
150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672
200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705
250 -5724.4679 375.50199 546.99196 405.29298 966.14585
300 -5718.5442 428.47856 361.93998 752.00729 934.57116
350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075
400 -5743.6862 173.43552 288.02324 107.96614 840.48912
450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176
500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129
Loop time of 1.57729 on 4 procs for 500 steps with 2000 atoms
Performance: 27.389 ns/day, 0.876 hours/ns, 316.999 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.3994 | 1.4083 | 1.4269 | 0.9 | 89.29
Neigh | 0.096567 | 0.096771 | 0.097035 | 0.1 | 6.14
Comm | 0.02714 | 0.045477 | 0.054307 | 5.0 | 2.88
Output | 0.00022769 | 0.0002473 | 0.00029278 | 0.2 | 0.02
Modify | 0.021543 | 0.021803 | 0.022018 | 0.1 | 1.38
Other | | 0.004696 | | | 0.30
Nlocal: 500 ave 501 max 498 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 2179.25 ave 2182 max 2175 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs: 24884.2 ave 25164 max 24622 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Total # of neighbors = 99537
Ave neighs/atom = 49.7685
Neighbor list builds = 89
Dangerous builds = 10
Total wall time: 0:00:01
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