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lammps/examples/USER/phonon/1-1D-mono/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
1 = max bonds/atom
orthogonal box = (0 -1 -0.0001) to (16 1 0.0001)
1 by 1 by 1 MPI processor grid
16 atoms
16 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 0.5 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
# time step
timestep 0.005
# 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
dump 4 all atom 50000 dump_LJ_ANA.lammpstrj
run 2000000
WARNING: Inconsistent image flags (domain.cpp:594)
Memory usage per processor = 1.91113 Mbytes
Step Temp PotEng TotEng
0 0.005 0 0.0021875
100 0.002868961 0.00049005558 0.001745226
200 0.0033995889 0.00054780054 0.0020351207
300 0.0054818055 0.0010469399 0.0034452298
400 0.0026493115 0.001228133 0.0023872068
500 0.0042074098 0.00093834909 0.0027790909
600 0.0057427721 0.00064844108 0.0031609039
700 0.004921032 0.0017780884 0.0039310399
800 0.0068003961 0.0021362756 0.0051114488
900 0.0031879644 0.0029121839 0.0043069184
...
1995500 0.0052867972 0.0024314544 0.0047444281
1995600 0.0061667626 0.00217977 0.0048777286
1995700 0.0089339997 0.0016799003 0.0055885252
1995800 0.0062354811 0.0027538517 0.0054818747
1995900 0.0047870661 0.0034792552 0.0055735966
1996000 0.0069073619 0.0026162915 0.0056382623
1996100 0.0055415014 0.0024814778 0.0049058847
1996200 0.0075113713 0.0025342419 0.0058204668
1996300 0.0036175152 0.0022876907 0.0038703536
1996400 0.0038697564 0.0019615869 0.0036546053
1996500 0.0047409774 0.0014638951 0.0035380727
1996600 0.0057706282 0.0016903471 0.004214997
1996700 0.0089467126 0.0019164807 0.0058306675
1996800 0.0049858554 0.0025648536 0.0047461653
1996900 0.0065316826 0.0018404119 0.004698023
1997000 0.0033658131 0.0013773556 0.0028498989
1997100 0.0055962484 0.0014630303 0.003911389
1997200 0.0040953065 0.001620329 0.0034120256
1997300 0.0047377588 0.0029475742 0.0050203437
1997400 0.0050964396 0.0032258218 0.0054555141
1997500 0.0044928787 0.0026156731 0.0045813076
1997600 0.0084888873 0.0020170995 0.0057309877
1997700 0.0018489614 0.0021713336 0.0029802542
1997800 0.00845042 0.0022370954 0.0059341542
1997900 0.0084259507 0.0034265784 0.0071129319
1998000 0.0035188519 0.0041636188 0.0057031165
1998100 0.00519759 0.0029875339 0.0052614795
1998200 0.0064780065 0.001261189 0.0040953169
1998300 0.0043427288 0.00068946033 0.0025894042
1998400 0.0043436101 0.00076392623 0.0026642556
1998500 0.0048600959 0.00046276456 0.0025890565
1998600 0.00400599 0.00083665093 0.0025892715
1998700 0.0047726401 0.0012718685 0.0033598985
1998800 0.0033232022 0.00096850115 0.0024224021
1998900 0.0040710536 0.0011903803 0.0029714662
1999000 0.0064288131 0.0011170182 0.0039296239
1999100 0.0032828285 0.0019236157 0.0033598532
1999200 0.0061845092 0.0016389768 0.0043446995
1999300 0.0056427996 0.0015509544 0.0040196792
1999400 0.0044191877 0.0013193707 0.0032527653
1999500 0.0050278316 0.001714613 0.0039142893
1999600 0.0088282478 0.0012904919 0.0051528503
1999700 0.0027763532 0.0012671682 0.0024818228
1999800 0.0031875782 0.0014186408 0.0028132062
1999900 0.0095469347 0.0012657077 0.0054424916
2000000 0.0050785787 0.0012610955 0.0034829737
Loop time of 11.2467 on 1 procs for 2000000 steps with 16 atoms
Pair time (%) = 0 (0)
Bond time (%) = 1.87007 (16.6277)
Neigh time (%) = 1.11974 (9.95616)
Comm time (%) = 1.64898 (14.6619)
Outpt time (%) = 0.0784338 (0.697395)
Other time (%) = 6.52945 (58.0568)
Nlocal: 16 ave 16 max 16 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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