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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10458 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-07-26 21:54:21 +00:00
parent f59e0be85c
commit 9e639c529d
8 changed files with 116 additions and 276 deletions
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69
examples/kim/log.kim.lj.12Jul12.mac_mpi.1
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LAMMPS (4 Jul 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
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 KIMvirial ex_model_Ne_P_fastLJ
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 = 18.2361 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 10.2127 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 8.82241 (86.3864)
Neigh time (%) = 1.12095 (10.976)
Comm time (%) = 0.057646 (0.564453)
Outpt time (%) = 0.000280142 (0.00274307)
Other time (%) = 0.21144 (2.07035)
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

69
examples/kim/log.kim.lj.12Jul12.mac_mpi.4
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LAMMPS (4 Jul 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
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 KIMvirial ex_model_Ne_P_fastLJ
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 = 5.52308 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 6.68624 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 4.42383 (66.1631)
Neigh time (%) = 0.621215 (9.29094)
Comm time (%) = 1.46399 (21.8955)
Outpt time (%) = 0.000444174 (0.0066431)
Other time (%) = 0.176772 (2.64382)
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

29
examples/kim/log.kim.lj.26Jul13.mac_mpi.1 Normal file
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LAMMPS (7 Aug 2013)
Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 1 by 1 MPI processor grid
Created 32000 atoms
Setting up run ...
Memory usage per processor = 18.2361 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 5.53531 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 4.7712 (86.1957)
Neigh time (%) = 0.655387 (11.8401)
Comm time (%) = 0.0243204 (0.439368)
Outpt time (%) = 0.000120163 (0.00217084)
Other time (%) = 0.0842826 (1.52264)
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

29
examples/kim/log.kim.lj.26Jul13.mac_mpi.4 Normal file
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LAMMPS (7 Aug 2013)
Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 2 by 2 MPI processor grid
Created 32000 atoms
Setting up run ...
Memory usage per processor = 5.52322 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 1.69624 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 1.40092 (82.5896)
Neigh time (%) = 0.189553 (11.1749)
Comm time (%) = 0.0761309 (4.48821)
Outpt time (%) = 5.59688e-05 (0.00329957)
Other time (%) = 0.0295833 (1.74405)
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

69
examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.1
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LAMMPS (4 Jul 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
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 KIMvirial ex_model_Ne_P_fastLJ
#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 = 16.8628 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 9.04237 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 8.05938 (89.1291)
Neigh time (%) = 0.716913 (7.92838)
Comm time (%) = 0.0567551 (0.627657)
Outpt time (%) = 0.000283003 (0.00312974)
Other time (%) = 0.209034 (2.31172)
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

69
examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.4
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@ -1,69 +0,0 @@
LAMMPS (4 Jul 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
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 KIMvirial ex_model_Ne_P_fastLJ
#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 = 5.06532 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 5.41714 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 3.56125 (65.7403)
Neigh time (%) = 0.338938 (6.25676)
Comm time (%) = 1.25705 (23.205)
Outpt time (%) = 0.000448763 (0.00828413)
Other time (%) = 0.259463 (4.78966)
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

29
examples/kim/log.kim.lj.lmp.26Jul13.mac_mpi.1 Normal file
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LAMMPS (7 Aug 2013)
Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 1 by 1 MPI processor grid
Created 32000 atoms
Setting up run ...
Memory usage per processor = 16.8628 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 4.71197 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 4.16929 (88.4831)
Neigh time (%) = 0.434233 (9.21553)
Comm time (%) = 0.0237658 (0.504371)
Outpt time (%) = 0.000121117 (0.0025704)
Other time (%) = 0.084554 (1.79445)
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

29
examples/kim/log.kim.lj.lmp.26Jul13.mac_mpi.4 Normal file
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LAMMPS (7 Aug 2013)
Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 2 by 2 MPI processor grid
Created 32000 atoms
Setting up run ...
Memory usage per processor = 5.06545 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 1.37841 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 1.15367 (83.696)
Neigh time (%) = 0.117947 (8.5567)
Comm time (%) = 0.0773094 (5.60859)
Outpt time (%) = 5.93066e-05 (0.00430254)
Other time (%) = 0.0294212 (2.13443)
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