75 lines
2.3 KiB
Plaintext
75 lines
2.3 KiB
Plaintext
LAMMPS (7 Jan 2012)
|
|
using 4 OpenMP thread(s) per MPI task
|
|
variable x index 1
|
|
variable y index 1
|
|
variable z index 1
|
|
|
|
variable xx equal 10*$x
|
|
variable xx equal 10*1
|
|
variable yy equal 10*$y
|
|
variable yy equal 10*1
|
|
variable zz equal 10*$z
|
|
variable zz equal 10*1
|
|
|
|
units lj
|
|
atom_style atomic
|
|
newton off
|
|
lattice fcc 0.8442
|
|
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
|
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
region box block 0 10 0 ${yy} 0 ${zz}
|
|
region box block 0 10 0 10 0 ${zz}
|
|
region box block 0 10 0 10 0 10
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|
1 by 1 by 3 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 4000 atoms
|
|
mass 1 1.0
|
|
|
|
velocity all create 1.44 817047 loop geom
|
|
|
|
pair_style buck 3.0
|
|
pair_coeff 1 1 25.0 2.0 1.0
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 20 check no
|
|
|
|
fix 1 all nve
|
|
|
|
timestep 0.001
|
|
thermo 10
|
|
run 100
|
|
Memory usage per processor = 3.25843 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1.44 368.57617 0 370.73563 104.08099
|
|
10 1.4548218 368.55394 0 370.73563 104.07857
|
|
20 1.4999131 368.4208 0 370.6701 104.04317
|
|
30 1.5726123 367.64952 0 370.00785 103.74639
|
|
40 1.6544249 368.39546 0 370.87648 104.06928
|
|
50 1.7228793 371.39362 0 373.97729 105.28712
|
|
60 1.778397 375.35638 0 378.02331 106.84887
|
|
70 1.8362245 379.23625 0 381.9899 108.31879
|
|
80 1.9169279 382.35679 0 385.23147 109.41401
|
|
90 2.0456276 384.59394 0 387.66162 110.06479
|
|
100 2.2828601 385.96027 0 389.3837 110.21095
|
|
Loop time of 0.741591 on 12 procs (3 MPI x 4 OpenMP) for 100 steps with 4000 atoms
|
|
|
|
Pair time (%) = 0.668654 (90.1649)
|
|
Neigh time (%) = 0.0378987 (5.11046)
|
|
Comm time (%) = 0.0277992 (3.74859)
|
|
Outpt time (%) = 0.00462691 (0.623917)
|
|
Other time (%) = 0.00261172 (0.352178)
|
|
|
|
Nlocal: 1333.33 ave 1400 max 1293 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 1
|
|
Nghost: 4257 ave 4345 max 4183 min
|
|
Histogram: 1 0 0 1 0 0 0 0 0 1
|
|
Neighs: 114589 ave 119406 max 111342 min
|
|
Histogram: 1 0 1 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 343767
|
|
Ave neighs/atom = 85.9417
|
|
Neighbor list builds = 5
|
|
Dangerous builds = 0
|