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Update example/kim/log.*

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This commit is contained in:
Ryan S. Elliott
2018-06-29 16:24:15 -05:00
parent 955fe583d8
commit 68ec8822ee
8 changed files with 268 additions and 132 deletions
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33
examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1
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LAMMPS (15 May 2015)
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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 8.45
Setting up run ...
Memory usage per processor = 9.18789 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 2.95205 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 2.52074 (85.3894)
Neigh time (%) = 0.347949 (11.7867)
Comm time (%) = 0.0228171 (0.772925)
Outpt time (%) = 0.000188828 (0.00639649)
Other time (%) = 0.0603588 (2.04464)
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

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examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4
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LAMMPS (15 May 2015)
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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 8.45
Setting up run ...
Memory usage per processor = 4.58461 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 6.15911 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 1.76201 (28.6083)
Neigh time (%) = 0.265002 (4.30261)
Comm time (%) = 3.64452 (59.1729)
Outpt time (%) = 0.0169877 (0.275815)
Other time (%) = 0.470582 (7.64042)
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

33
examples/kim/log.28Jun15.kim.lj.ubuntu.1
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LAMMPS (15 May 2015)
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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 8.45
Setting up run ...
Memory usage per processor = 9.43789 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 3.79746 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 3.18686 (83.9207)
Neigh time (%) = 0.524724 (13.8178)
Comm time (%) = 0.0244031 (0.642616)
Outpt time (%) = 0.000174046 (0.00458321)
Other time (%) = 0.061305 (1.61437)
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

33
examples/kim/log.28Jun15.kim.lj.ubuntu.4
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LAMMPS (15 May 2015)
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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 8.45
Setting up run ...
Memory usage per processor = 4.70961 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 7.25305 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 2.52571 (34.8227)
Neigh time (%) = 0.500287 (6.8976)
Comm time (%) = 3.70236 (51.0456)
Outpt time (%) = 0.00146681 (0.0202234)
Other time (%) = 0.523229 (7.21391)
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

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examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.1 Normal file
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--------------------------------------------------------------------------
[[30970,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: ubuntu-artful
Another transport will be used instead, although this may result in
lower performance.
NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
LAMMPS (22 Jun 2018)
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
Time spent = 0.0031676 secs
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.85482
ghost atom cutoff = 7.85482
binsize = 3.92741, bins = 23 23 23
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 -495.29247 0 331.94661 -978.84224
100 212.66365 -547.67175 0 331.94665 -1054.2086
Loop time of 1.40245 on 1 procs for 100 steps with 32000 atoms
Performance: 6.161 ns/day, 3.896 hours/ns, 71.304 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 | 1.2556 | 1.2556 | 1.2556 | 0.0 | 89.53
Neigh | 0.098976 | 0.098976 | 0.098976 | 0.0 | 7.06
Comm | 0.011525 | 0.011525 | 0.011525 | 0.0 | 0.82
Output | 0.00021903 | 0.00021903 | 0.00021903 | 0.0 | 0.02
Modify | 0.023739 | 0.023739 | 0.023739 | 0.0 | 1.69
Other | | 0.01244 | | | 0.89
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 19911 ave 19911 max 19911 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1.36493e+06 ave 1.36493e+06 max 1.36493e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1364931
Ave neighs/atom = 42.6541
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:01

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examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.4 Normal file
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--------------------------------------------------------------------------
[[30962,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: ubuntu-artful
Another transport will be used instead, although this may result in
lower performance.
NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
LAMMPS (22 Jun 2018)
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
Time spent = 0.00143054 secs
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.85482
ghost atom cutoff = 7.85482
binsize = 3.92741, bins = 23 23 23
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 6.875 | 6.875 | 6.875 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 -495.29247 0 331.94661 -978.84224
100 212.66365 -547.67175 0 331.94665 -1054.2086
Loop time of 1.55473 on 4 procs for 100 steps with 32000 atoms
Performance: 5.557 ns/day, 4.319 hours/ns, 64.320 timesteps/s
23.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.47168 | 0.51922 | 0.58923 | 6.2 | 33.40
Neigh | 0.061309 | 0.077009 | 0.10276 | 5.7 | 4.95
Comm | 0.87185 | 0.92596 | 0.95327 | 3.4 | 59.56
Output | 0.00035269 | 0.00047555 | 0.00055331 | 0.0 | 0.03
Modify | 0.0060711 | 0.00616 | 0.0062612 | 0.1 | 0.40
Other | | 0.0259 | | | 1.67
Nlocal: 8000 ave 8014 max 7988 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Nghost: 9131 ave 9143 max 9117 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 341233 ave 341715 max 340679 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Total # of neighbors = 1364931
Ave neighs/atom = 42.6541
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:01

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--------------------------------------------------------------------------
[[30495,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: ubuntu-artful
Another transport will be used instead, although this may result in
lower performance.
NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
LAMMPS (22 Jun 2018)
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
Time spent = 0.00259765 secs
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.85482
ghost atom cutoff = 7.85482
binsize = 3.92741, bins = 23 23 23
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton on, ghost, cut 7.55482
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 27.14 | 27.14 | 27.14 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 -495.29247 0 331.94661 -978.84224
100 212.65961 -547.66877 0 331.93294 -1053.7732
Loop time of 2.12331 on 1 procs for 100 steps with 32000 atoms
Performance: 4.069 ns/day, 5.898 hours/ns, 47.096 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.7197 | 1.7197 | 1.7197 | 0.0 | 80.99
Neigh | 0.35501 | 0.35501 | 0.35501 | 0.0 | 16.72
Comm | 0.012289 | 0.012289 | 0.012289 | 0.0 | 0.58
Output | 0.00021102 | 0.00021102 | 0.00021102 | 0.0 | 0.01
Modify | 0.023484 | 0.023484 | 0.023484 | 0.0 | 1.11
Other | | 0.01266 | | | 0.60
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 19911 ave 19911 max 19911 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
FullNghs: 2.569e+06 ave 2.569e+06 max 2.569e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2568996
Ave neighs/atom = 80.2811
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:02

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examples/kim/log.29Jun18.kim.lj.ubuntu.4 Normal file
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--------------------------------------------------------------------------
[[30487,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: ubuntu-artful
Another transport will be used instead, although this may result in
lower performance.
NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
LAMMPS (22 Jun 2018)
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
Time spent = 0.00128874 secs
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.85482
ghost atom cutoff = 7.85482
binsize = 3.92741, bins = 23 23 23
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton on, ghost, cut 7.55482
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 10.82 | 10.82 | 10.82 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 -495.29247 0 331.94661 -978.84224
100 212.65961 -547.66877 0 331.93294 -1053.7732
Loop time of 2.58934 on 4 procs for 100 steps with 32000 atoms
Performance: 3.337 ns/day, 7.193 hours/ns, 38.620 timesteps/s
24.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.85344 | 0.94031 | 1.0212 | 7.2 | 36.31
Neigh | 0.40159 | 0.42603 | 0.43728 | 2.2 | 16.45
Comm | 1.1013 | 1.1823 | 1.2796 | 6.9 | 45.66
Output | 0.00041301 | 0.00056702 | 0.00081648 | 0.0 | 0.02
Modify | 0.0062882 | 0.0063459 | 0.0064657 | 0.1 | 0.25
Other | | 0.03375 | | | 1.30
Nlocal: 8000 ave 8014 max 7988 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Nghost: 9131 ave 9143 max 9117 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 642249 ave 643365 max 641215 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Total # of neighbors = 2568996
Ave neighs/atom = 80.2811
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:03