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lammps/bench-nsf/lj/log.lj-cpu-ranger
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LAMMPS (19 Nov 2010-ICMS)
# 3d Lennard-Jones melt using lj/cut
units lj
atom_style atomic
newton on
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 ${len} 0 ${len} 0 ${len}
region box block 0 66.0 0 ${len} 0 ${len}
region box block 0 66.0 0 66.0 0 ${len}
region box block 0 66.0 0 66.0 0 66.0
create_box 1 box
Created orthogonal box = (0 0 0) to (110.853 110.853 110.853)
4 by 4 by 8 processor grid
using 1 OpenMP thread(s) per MPI task
create_atoms 1 box
Created 1149984 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
timestep 0.003
thermo_style custom step pe temp evdwl spcpu
thermo 500
run 10000
Memory usage per processor = 3.90622 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453038 0.74861098 -5.7453038 43.056216
1000 -5.7056929 0.7228418 -5.7056929 42.395829
1500 -5.6811575 0.70709837 -5.6811575 44.387522
2000 -5.6707466 0.70046945 -5.6707466 42.560316
2500 -5.6666449 0.69785204 -5.6666449 44.630102
3000 -5.6676175 0.69848234 -5.6676175 42.560117
3500 -5.6661251 0.69752961 -5.6661251 44.486554
4000 -5.6672726 0.69826758 -5.6672726 42.753843
4500 -5.6660498 0.69748434 -5.6660498 44.727568
5000 -5.6675565 0.69846897 -5.6675565 42.563899
5500 -5.6666967 0.69791433 -5.6666967 44.698487
6000 -5.6671846 0.69823594 -5.6671846 42.729046
6500 -5.6673205 0.69834276 -5.6673205 44.496864
7000 -5.6677629 0.69861691 -5.6677629 42.890501
7500 -5.6662069 0.69756634 -5.6662069 44.588129
8000 -5.6667828 0.69794866 -5.6667828 42.680066
8500 -5.6670407 0.69815988 -5.6670407 44.453205
9000 -5.6675355 0.69847056 -5.6675355 42.568306
9500 -5.666852 0.69801381 -5.666852 44.521619
10000 -5.6671847 0.69824158 -5.6671847 42.54944
Loop time of 229.916 on 128 procs (128 MPI x 1 OpenMP) for 10000 steps with 1149984 atoms
Pair time (%) = 130.101 (56.5862)
Neigh time (%) = 12.3356 (5.36525)
Comm time (%) = 78.21 (34.0167)
Outpt time (%) = 0.0136956 (0.00595676)
Other time (%) = 9.25608 (4.02585)
Nlocal: 8984.25 ave 9041 max 8922 min
Histogram: 2 3 7 20 27 24 25 13 3 4
Nghost: 9240.91 ave 9327 max 9162 min
Histogram: 1 5 13 20 32 25 20 6 3 3
Neighs: 336960 ave 340589 max 332558 min
Histogram: 4 3 13 14 19 19 24 14 11 7
Total # of neighbors = 43130882
Ave neighs/atom = 37.5056
Neighbor list builds = 500
Dangerous builds = 0
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