jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8568 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-08-08 15:31:29 +00:00
parent 0271bc482f
commit 1236aa9a4a
6 changed files with 2 additions and 290 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
examples/kim/in.kim.lj
View File

@ -11,8 +11,6 @@ variable zz equal 20*$z
units metal
atom_style atomic
newton off
lattice fcc 4.4300
region box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box 1 box
@ -22,7 +20,7 @@ create_atoms 1 box
#pair_coeff 1 1 0.0031 2.7400
#pair_modify shift yes
pair_style kim ex_model_Ne_P_fastLJ
pair_style kim KIMvirial ex_model_Ne_P_fastLJ
pair_coeff * * Ne
mass 1 20.18

4
examples/kim/in.kim.lj.lmp
View File

@ -11,8 +11,6 @@ variable zz equal 20*$z
units metal
atom_style atomic
#newton off
lattice fcc 4.4300
region box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box 1 box
@ -22,7 +20,7 @@ pair_style lj/cut 8.1500
pair_coeff 1 1 0.0031 2.7400
pair_modify shift yes
#pair_style kim model_Ne_P_LJ
#pair_style kim KIMvirial ex_model_Ne_P_fastLJ
#pair_coeff * * Ne
mass 1 20.18

71
examples/kim/log.kim.lj.9Jan12.linux.1
View File

@ -1,71 +0,0 @@
LAMMPS (29 Jan 2012)
# 3d Lennard-Jones melt
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable xx equal 20*1
variable yy equal 20*$y
variable yy equal 20*1
variable zz equal 20*$z
variable zz equal 20*1
units metal
atom_style atomic
newton off
lattice fcc 4.4300
Lattice spacing in x,y,z = 4.43 4.43 4.43
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 20 0 ${yy} 0 ${zz}
region box block 0 20 0 20 0 ${zz}
region box block 0 20 0 20 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 32000 atoms
#pair_style lj/cut 8.1500
#pair_coeff 1 1 0.0031 2.7400
#pair_modify shift yes
pair_style kim model_Ne_P_LJ
pair_coeff * * Ne
mass 1 20.18
velocity all create 200.0 232345 loop geom
neighbor 0.3 bin
neigh_modify delay 5 every 1 check yes
fix 1 all nve
#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
run 100
Memory usage per processor = 19.615 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 -741.55469 0 85.684388 -34.939092
100 108.37517 -362.56658 0 85.694308 3963.7892
Loop time of 13.6344 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 12.988 (95.2588)
Neigh time (%) = 0.556374 (4.08065)
Comm time (%) = 0.0138693 (0.101722)
Outpt time (%) = 0.000111103 (0.00081487)
Other time (%) = 0.0760872 (0.558051)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 20131 ave 20131 max 20131 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.09236e+06 ave 2.09236e+06 max 2.09236e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2092355
Ave neighs/atom = 65.3861
Neighbor list builds = 5
Dangerous builds = 0

71
examples/kim/log.kim.lj.9Jan12.linux.4
View File

@ -1,71 +0,0 @@
LAMMPS (29 Jan 2012)
# 3d Lennard-Jones melt
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable xx equal 20*1
variable yy equal 20*$y
variable yy equal 20*1
variable zz equal 20*$z
variable zz equal 20*1
units metal
atom_style atomic
newton off
lattice fcc 4.4300
Lattice spacing in x,y,z = 4.43 4.43 4.43
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 20 0 ${yy} 0 ${zz}
region box block 0 20 0 20 0 ${zz}
region box block 0 20 0 20 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 32000 atoms
#pair_style lj/cut 8.1500
#pair_coeff 1 1 0.0031 2.7400
#pair_modify shift yes
pair_style kim model_Ne_P_LJ
pair_coeff * * Ne
mass 1 20.18
velocity all create 200.0 232345 loop geom
neighbor 0.3 bin
neigh_modify delay 5 every 1 check yes
fix 1 all nve
#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
run 100
Memory usage per processor = 6.09292 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 -741.55469 0 85.684388 -34.939092
100 108.37517 -362.56658 0 85.694308 3963.7892
Loop time of 3.66435 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 3.48289 (95.0479)
Neigh time (%) = 0.145896 (3.9815)
Comm time (%) = 0.0160441 (0.437844)
Outpt time (%) = 6.17504e-05 (0.00168517)
Other time (%) = 0.0194601 (0.531065)
Nlocal: 8000 ave 8010 max 7989 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 9240.25 ave 9249 max 9228 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 555266 ave 555920 max 554805 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Total # of neighbors = 2221065
Ave neighs/atom = 69.4083
Neighbor list builds = 5
Dangerous builds = 0

71
examples/kim/log.kim.lj.lmp.9Jan12.linux.1
View File

@ -1,71 +0,0 @@
LAMMPS (29 Jan 2012)
# 3d Lennard-Jones melt
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable xx equal 20*1
variable yy equal 20*$y
variable yy equal 20*1
variable zz equal 20*$z
variable zz equal 20*1
units metal
atom_style atomic
#newton off
lattice fcc 4.4300
Lattice spacing in x,y,z = 4.43 4.43 4.43
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 20 0 ${yy} 0 ${zz}
region box block 0 20 0 20 0 ${zz}
region box block 0 20 0 20 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 32000 atoms
pair_style lj/cut 8.1500
pair_coeff 1 1 0.0031 2.7400
pair_modify shift yes
#pair_style kim model_Ne_P_LJ
#pair_coeff * * Ne
mass 1 20.18
velocity all create 200.0 232345 loop geom
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
run 100
Memory usage per processor = 17.8547 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 -741.55469 0 85.684388 -34.939092
100 108.37517 -362.56658 0 85.694308 3963.7892
Loop time of 3.68778 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 3.22832 (87.541)
Neigh time (%) = 0.352955 (9.57093)
Comm time (%) = 0.0255325 (0.692353)
Outpt time (%) = 0.000110149 (0.00298687)
Other time (%) = 0.0808647 (2.19277)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 20131 ave 20131 max 20131 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1.88909e+06 ave 1.88909e+06 max 1.88909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1889091
Ave neighs/atom = 59.0341
Neighbor list builds = 5
Dangerous builds = 0

71
examples/kim/log.kim.lj.lmp.9Jan12.linux.4
View File

@ -1,71 +0,0 @@
LAMMPS (29 Jan 2012)
# 3d Lennard-Jones melt
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable xx equal 20*1
variable yy equal 20*$y
variable yy equal 20*1
variable zz equal 20*$z
variable zz equal 20*1
units metal
atom_style atomic
#newton off
lattice fcc 4.4300
Lattice spacing in x,y,z = 4.43 4.43 4.43
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 20 0 ${yy} 0 ${zz}
region box block 0 20 0 20 0 ${zz}
region box block 0 20 0 20 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 32000 atoms
pair_style lj/cut 8.1500
pair_coeff 1 1 0.0031 2.7400
pair_modify shift yes
#pair_style kim model_Ne_P_LJ
#pair_coeff * * Ne
mass 1 20.18
velocity all create 200.0 232345 loop geom
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
run 100
Memory usage per processor = 5.37051 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 -741.55469 0 85.684388 -34.939092
100 108.37517 -362.56658 0 85.694308 3963.7892
Loop time of 0.99448 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.83553 (84.0168)
Neigh time (%) = 0.0916192 (9.21277)
Comm time (%) = 0.0420563 (4.22897)
Outpt time (%) = 7.64728e-05 (0.00768972)
Other time (%) = 0.0251982 (2.53381)
Nlocal: 8000 ave 8010 max 7989 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 9240.25 ave 9249 max 9228 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 472273 ave 473390 max 471652 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Total # of neighbors = 1889091
Ave neighs/atom = 59.0341
Neighbor list builds = 5
Dangerous builds = 0