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lammps/bench-nsf/lj/log.lj-omp2-ranger
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LAMMPS (19 Nov 2010-ICMS)
# 3d Lennard-Jones melt using lj/cut/omp
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 4 processor grid
using 2 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/omp 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 = 7.29803 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453035 0.74861058 -5.7453035 45.144868
1000 -5.705678 0.72282844 -5.705678 43.441762
1500 -5.6815461 0.70737618 -5.6815461 47.458777
2000 -5.670333 0.70020786 -5.670333 44.933743
2500 -5.6687778 0.69928068 -5.6687778 48.297233
3000 -5.6678559 0.69866871 -5.6678559 45.365719
3500 -5.6667405 0.69795664 -5.6667405 48.41334
4000 -5.6669767 0.69807609 -5.6669767 45.449653
4500 -5.6657989 0.6972909 -5.6657989 48.386836
5000 -5.6670977 0.69820433 -5.6670977 45.189052
5500 -5.6666453 0.69786749 -5.6666453 48.114026
6000 -5.665851 0.69733343 -5.665851 45.193602
6500 -5.6673136 0.6983027 -5.6673136 48.405508
7000 -5.666737 0.69794341 -5.666737 45.299965
7500 -5.6662748 0.69761769 -5.6662748 48.207366
8000 -5.6664808 0.69778552 -5.6664808 45.205745
8500 -5.6671093 0.6982229 -5.6671093 48.433595
9000 -5.6667385 0.69793336 -5.6667385 45.283161
9500 -5.6675221 0.6984701 -5.6675221 48.525033
10000 -5.6661304 0.69752633 -5.6661304 45.491783
Loop time of 215.264 on 128 procs (64 MPI x 2 OpenMP) for 10000 steps with 1149984 atoms
Pair time (%) = 118.885 (55.2273)
Neigh time (%) = 24.9621 (11.596)
Comm time (%) = 55.6203 (25.8382)
Outpt time (%) = 0.0153976 (0.00715288)
Other time (%) = 15.7817 (7.33132)
Nlocal: 17968.5 ave 18064 max 17898 min
Histogram: 4 6 7 15 9 13 3 2 3 2
Nghost: 13242 ave 13298 max 13167 min
Histogram: 3 2 2 7 8 13 10 5 10 4
Neighs: 673947 ave 681964 max 667843 min
Histogram: 4 7 5 14 10 9 8 4 1 2
Total # of neighbors = 43132587
Ave neighs/atom = 37.5071
Neighbor list builds = 500
Dangerous builds = 0
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