git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14610 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
78
examples/melt/log.15Feb16.melt.g++.1
Normal file
78
examples/melt/log.15Feb16.melt.g++.1
Normal file
@ -0,0 +1,78 @@
|
||||
LAMMPS (15 Feb 2016)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
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 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 3.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 20 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 20 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4 -> bins = 12 12 12
|
||||
Memory usage per processor = 2.19271 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 3 -6.7733681 0 -2.2744931 -3.7033504
|
||||
50 1.6758903 -4.7955425 0 -2.2823355 5.670064
|
||||
100 1.6458363 -4.7492704 0 -2.2811332 5.8691042
|
||||
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
|
||||
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
|
||||
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
|
||||
Loop time of 0.739 on 1 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 146143.468 tau/day, 338.295 timesteps/s
|
||||
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.62778 | 0.62778 | 0.62778 | 0.0 | 84.95
|
||||
Neigh | 0.083963 | 0.083963 | 0.083963 | 0.0 | 11.36
|
||||
Comm | 0.01149 | 0.01149 | 0.01149 | 0.0 | 1.55
|
||||
Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01
|
||||
Modify | 0.01251 | 0.01251 | 0.01251 | 0.0 | 1.69
|
||||
Other | | 0.003146 | | | 0.43
|
||||
|
||||
Nlocal: 4000 ave 4000 max 4000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5499 ave 5499 max 5499 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 151513 ave 151513 max 151513 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 151513
|
||||
Ave neighs/atom = 37.8783
|
||||
Neighbor list builds = 12
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:00
|
||||
78
examples/melt/log.15Feb16.melt.g++.4
Normal file
78
examples/melt/log.15Feb16.melt.g++.4
Normal file
@ -0,0 +1,78 @@
|
||||
LAMMPS (15 Feb 2016)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
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 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 3.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 20 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 20 steps, delay 0 steps, check no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4 -> bins = 12 12 12
|
||||
Memory usage per processor = 2.10344 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 3 -6.7733681 0 -2.2744931 -3.7033504
|
||||
50 1.6754119 -4.7947589 0 -2.2822693 5.6615925
|
||||
100 1.6503357 -4.756014 0 -2.2811293 5.8050524
|
||||
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
|
||||
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
|
||||
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
|
||||
Loop time of 0.214556 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 503365.139 tau/day, 1165.197 timesteps/s
|
||||
98.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.16133 | 0.16562 | 0.1711 | 1.0 | 77.19
|
||||
Neigh | 0.021791 | 0.022137 | 0.022399 | 0.2 | 10.32
|
||||
Comm | 0.016056 | 0.022041 | 0.026695 | 2.9 | 10.27
|
||||
Output | 0.00012183 | 0.0001328 | 0.00014186 | 0.1 | 0.06
|
||||
Modify | 0.0032513 | 0.0033011 | 0.0033648 | 0.1 | 1.54
|
||||
Other | | 0.001321 | | | 0.62
|
||||
|
||||
Nlocal: 1000 ave 1010 max 982 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Nghost: 2703.75 ave 2713 max 2689 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Neighs: 37915.5 ave 39239 max 36193 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
|
||||
Total # of neighbors = 151662
|
||||
Ave neighs/atom = 37.9155
|
||||
Neighbor list builds = 12
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:00
|
||||
Reference in New Issue
Block a user