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lammps/bench-nsf/lj/log.lj-omp-longhorn
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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 88.281276
1000 -5.705678 0.72282844 -5.705678 87.449803
1500 -5.6815461 0.70737618 -5.6815461 91.700916
2000 -5.6703324 0.70020783 -5.6703324 88.915764
2500 -5.6687575 0.69926701 -5.6687575 90.91038
3000 -5.6664486 0.69772915 -5.6664486 89.748752
3500 -5.6671548 0.69819442 -5.6671548 92.971055
4000 -5.6669982 0.69810393 -5.6669982 89.796961
4500 -5.6669165 0.69804982 -5.6669165 92.41053
5000 -5.666842 0.69798198 -5.666842 89.716723
5500 -5.666561 0.69782586 -5.666561 92.266515
6000 -5.6666176 0.69783001 -5.6666176 89.688802
6500 -5.6672979 0.69829579 -5.6672979 91.989009
7000 -5.6670741 0.69816063 -5.6670741 89.584718
7500 -5.6673344 0.69832246 -5.6673344 91.649436
8000 -5.6669152 0.69804343 -5.6669152 89.244468
8500 -5.6673729 0.69835215 -5.6673729 92.767151
9000 -5.6674207 0.69839253 -5.6674207 89.10696
9500 -5.6669161 0.698061 -5.6669161 92.250548
10000 -5.6669476 0.69806182 -5.6669476 89.612222
Loop time of 110.527 on 128 procs (64 MPI x 2 OpenMP) for 10000 steps with 1149984 atoms
Pair time (%) = 72.63 (65.7122)
Neigh time (%) = 19.3393 (17.4973)
Comm time (%) = 14.0321 (12.6956)
Outpt time (%) = 0.0282781 (0.0255847)
Other time (%) = 4.49768 (4.06929)
Nlocal: 17968.5 ave 18036 max 17867 min
Histogram: 1 0 3 4 11 14 8 16 4 3
Nghost: 13241 ave 13317 max 13185 min
Histogram: 9 6 8 3 11 11 4 8 2 2
Neighs: 673924 ave 680629 max 665944 min
Histogram: 1 1 4 7 13 14 7 10 6 1
Total # of neighbors = 43131106
Ave neighs/atom = 37.5058
Neighbor list builds = 500
Dangerous builds = 0
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