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lammps/examples/USER/phonon/2-1D-diatomic/log.lammps.example
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LAMMPS (21 Feb 2013)
# 3D simple cubic lattice simulation
dimension 2
boundary p f p
units lj
atom_style bond
atom_modify sort 0 1.
bond_style harmonic
pair_style none
communicate single cutoff 2.0
# geometry
read_data data.pos
2 = max bonds/atom
orthogonal box = (0 0 0) to (64 1 1)
1 by 1 by 1 MPI processor grid
64 atoms
64 bonds
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
#
neighbor 1.0 nsq
neigh_modify delay 0 check no
#Langevin random seed
variable r equal 571101
#Langevin Temperature
variable t equal 0.005
# Langevin Damping variable
variable d equal 0.5
# Create velocities and equilibrate
compute MyTemp all temp/partial 1 0 0
velocity all create $t 28711 mom yes rot yes dist gaussian temp MyTemp
velocity all create 0.0050000000000000001041 28711 mom yes rot yes dist gaussian temp MyTemp
velocity all set NULL 0.0 0.0 units box
#
fix 1 all langevin $t $t $d $r
fix 1 all langevin 0.0050000000000000001041 $t $d $r
fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 $d $r
fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 $r
fix 1 all langevin 0.0050000000000000001041 0.0050000000000000001041 0.5 571101
fix_modify 1 temp MyTemp
fix 2 all setforce NULL 0. 0.
fix 3 all nve
fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1
fix_modify 4 temp MyTemp
# 1 2 3 4
thermo_style custom step temp pe etotal
thermo_modify temp MyTemp
thermo 100
#
run 2000000
Memory usage per processor = 2.01061 Mbytes
Step Temp PotEng TotEng
0 0.005 0 0.002421875
100 0.0044233185 0.00069227571 0.0028348206
200 0.0051557212 0.0012425996 0.003739902
300 0.004357315 0.0012750554 0.0033856298
400 0.0048269093 0.0014376622 0.0037756964
500 0.0047025425 0.0016352541 0.0039130482
600 0.0054651713 0.0016709504 0.0043181428
700 0.0053552729 0.0018353947 0.0044293551
800 0.005954909 0.0019755263 0.0048599354
900 0.0042057592 0.0023020508 0.0043392155
1000 0.0057669621 0.0025897902 0.0053831625
...
1998400 0.0063659105 0.0026460546 0.0057295425
1998500 0.0043373725 0.0027045125 0.0048054273
1998600 0.0048756101 0.0024999167 0.0048615404
1998700 0.0046508855 0.0023965866 0.0046493593
1998800 0.0062661518 0.0022217336 0.0052569009
1998900 0.0061555738 0.0023546222 0.0053362283
1999000 0.0043069574 0.0024786217 0.0045648042
1999100 0.0055141568 0.0028549884 0.0055259081
1999200 0.0034372635 0.0027990632 0.0044639877
1999300 0.0048351937 0.0023526277 0.0046946746
1999400 0.0057087851 0.0020335116 0.0047987044
1999500 0.0033912965 0.0023030393 0.0039456986
1999600 0.0054813169 0.0023096891 0.004964702
1999700 0.0048389727 0.0021943385 0.0045382159
1999800 0.0059277298 0.0020055057 0.0048767498
1999900 0.0059290305 0.002299977 0.0051718512
2000000 0.0047343315 0.0026625608 0.0049557526
Loop time of 32.3665 on 1 procs for 2000000 steps with 64 atoms
Pair time (%) = 0 (0)
Bond time (%) = 6.21905 (19.2145)
Neigh time (%) = 3.25312 (10.0509)
Comm time (%) = 3.04437 (9.40594)
Outpt time (%) = 0.0748212 (0.231169)
Other time (%) = 19.7751 (61.0975)
Nlocal: 64 ave 64 max 64 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Ave special neighs/atom = 6
Neighbor list builds = 2000000
Dangerous builds = 0
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