Commit 77fe3db0 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14608 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 85a60a94

bench/log.15Feb16.chain.fixed.icc.1

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LAMMPS (15 Feb 2016)

# FENE beadspring benchmark



units		lj

atom_style	bond

special_bonds   fene



read_data	data.chain

  orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)

  1 by 1 by 1 MPI processor grid

  reading atoms ...

  32000 atoms

  reading velocities ...

  32000 velocities

  scanning bonds ...

  1 = max bonds/atom

  reading bonds ...

  31680 bonds

  2 = max # of 1-2 neighbors

  2 = max # of special neighbors



neighbor	0.4 bin

neigh_modify	every 1 delay 1



bond_style      fene

bond_coeff	1 30.0 1.5 1.0 1.0



pair_style	lj/cut 1.12

pair_modify	shift yes

pair_coeff	1 1 1.0 1.0 1.12



fix		1 all nve

fix		2 all langevin 1.0 1.0 10.0 904297



thermo          100

timestep	0.012



run		100

Neighbor list info ...

  1 neighbor list requests

  update every 1 steps, delay 1 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 1.52

  ghost atom cutoff = 1.52

  binsize = 0.76 -> bins = 45 45 45

Memory usage per processor = 11.5189 Mbytes

Step Temp E_pair E_mol TotEng Press 

       0   0.97029772   0.44484087    20.494523    22.394765    4.6721833 

     100    0.9729966    0.4361122    20.507698     22.40326    4.6548819 

Loop time of 0.978585 on 1 procs for 100 steps with 32000 atoms



Performance: 105948.895 tau/day, 102.188 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    | 0.19562    | 0.19562    | 0.19562    |   0.0 | 19.99

Bond    | 0.087475   | 0.087475   | 0.087475   |   0.0 |  8.94

Neigh   | 0.44861    | 0.44861    | 0.44861    |   0.0 | 45.84

Comm    | 0.032932   | 0.032932   | 0.032932   |   0.0 |  3.37

Output  | 0.00010395 | 0.00010395 | 0.00010395 |   0.0 |  0.01

Modify  | 0.19413    | 0.19413    | 0.19413    |   0.0 | 19.84

Other   |            | 0.01972    |            |       |  2.02



Nlocal:    32000 ave 32000 max 32000 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Nghost:    9493 ave 9493 max 9493 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Neighs:    155873 ave 155873 max 155873 min

Histogram: 1 0 0 0 0 0 0 0 0 0



Total # of neighbors = 155873

Ave neighs/atom = 4.87103

Ave special neighs/atom = 1.98

Neighbor list builds = 25

Dangerous builds = 0

Total wall time: 0:00:01

bench/log.15Feb16.chain.fixed.icc.4

0 → 100644
+78 −0
Original line number Diff line number Diff line 
LAMMPS (15 Feb 2016)

# FENE beadspring benchmark



units		lj

atom_style	bond

special_bonds   fene



read_data	data.chain

  orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)

  1 by 2 by 2 MPI processor grid

  reading atoms ...

  32000 atoms

  reading velocities ...

  32000 velocities

  scanning bonds ...

  1 = max bonds/atom

  reading bonds ...

  31680 bonds

  2 = max # of 1-2 neighbors

  2 = max # of special neighbors



neighbor	0.4 bin

neigh_modify	every 1 delay 1



bond_style      fene

bond_coeff	1 30.0 1.5 1.0 1.0



pair_style	lj/cut 1.12

pair_modify	shift yes

pair_coeff	1 1 1.0 1.0 1.12



fix		1 all nve

fix		2 all langevin 1.0 1.0 10.0 904297



thermo          100

timestep	0.012



run		100

Neighbor list info ...

  1 neighbor list requests

  update every 1 steps, delay 1 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 1.52

  ghost atom cutoff = 1.52

  binsize = 0.76 -> bins = 45 45 45

Memory usage per processor = 3.91518 Mbytes

Step Temp E_pair E_mol TotEng Press 

       0   0.97029772   0.44484087    20.494523    22.394765    4.6721833 

     100   0.97145835   0.43803883    20.502691    22.397872     4.626988 

Loop time of 0.271187 on 4 procs for 100 steps with 32000 atoms



Performance: 382319.453 tau/day, 368.749 timesteps/s

99.6% CPU use with 4 MPI tasks x no OpenMP threads



MPI task timing breakdown:

Section |  min time  |  avg time  |  max time  |%varavg| %total

---------------------------------------------------------------

Pair    | 0.048621   | 0.050076   | 0.051229   |   0.4 | 18.47

Bond    | 0.022254   | 0.022942   | 0.023567   |   0.3 |  8.46

Neigh   | 0.11873    | 0.11881    | 0.11887    |   0.0 | 43.81

Comm    | 0.019066   | 0.021357   | 0.024297   |   1.3 |  7.88

Output  | 5.0068e-05 | 5.5015e-05 | 6.1035e-05 |   0.1 |  0.02

Modify  | 0.048737   | 0.050198   | 0.051231   |   0.4 | 18.51

Other   |            | 0.007751   |            |       |  2.86



Nlocal:    8000 ave 8030 max 7974 min

Histogram: 1 0 0 1 0 1 0 0 0 1

Nghost:    4177 ave 4191 max 4160 min

Histogram: 1 0 0 0 1 0 0 1 0 1

Neighs:    38995.8 ave 39169 max 38852 min

Histogram: 1 0 0 1 1 0 0 0 0 1



Total # of neighbors = 155983

Ave neighs/atom = 4.87447

Ave special neighs/atom = 1.98

Neighbor list builds = 25

Dangerous builds = 0

Total wall time: 0:00:00

bench/log.15Feb16.chain.scaled.icc.4

0 → 100644
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Original line number Diff line number Diff line 
LAMMPS (15 Feb 2016)

# FENE beadspring benchmark



variable	x index 1

variable	y index 1

variable	z index 1



units		lj

atom_style	bond

atom_modify	map hash

special_bonds   fene



read_data	data.chain

  orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)

  1 by 2 by 2 MPI processor grid

  reading atoms ...

  32000 atoms

  reading velocities ...

  32000 velocities

  scanning bonds ...

  1 = max bonds/atom

  reading bonds ...

  31680 bonds

  2 = max # of 1-2 neighbors

  2 = max # of special neighbors



replicate	$x $y $z

replicate	2 $y $z

replicate	2 2 $z

replicate	2 2 1

  orthogonal box = (-16.796 -16.796 -16.796) to (50.388 50.388 16.796)

  2 by 2 by 1 MPI processor grid

  128000 atoms

  126720 bonds

  2 = max # of 1-2 neighbors

  2 = max # of special neighbors



neighbor	0.4 bin

neigh_modify	every 1 delay 1



bond_style      fene

bond_coeff	1 30.0 1.5 1.0 1.0



pair_style	lj/cut 1.12

pair_modify	shift yes

pair_coeff	1 1 1.0 1.0 1.12



fix		1 all nve

fix		2 all langevin 1.0 1.0 10.0 904297



thermo          100

timestep	0.012



run		100

Neighbor list info ...

  1 neighbor list requests

  update every 1 steps, delay 1 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 1.52

  ghost atom cutoff = 1.52

  binsize = 0.76 -> bins = 89 89 45

Memory usage per processor = 12.8735 Mbytes

Step Temp E_pair E_mol TotEng Press 

       0   0.97027498   0.44484087    20.494523    22.394765    4.6721833 

     100   0.97682955   0.44239968    20.500229    22.407862    4.6527025 

Loop time of 1.20889 on 4 procs for 100 steps with 128000 atoms



Performance: 85764.410 tau/day, 82.720 timesteps/s

99.8% CPU use with 4 MPI tasks x no OpenMP threads



MPI task timing breakdown:

Section |  min time  |  avg time  |  max time  |%varavg| %total

---------------------------------------------------------------

Pair    | 0.21738    | 0.23306    | 0.23926    |   1.9 | 19.28

Bond    | 0.094536   | 0.10196    | 0.10534    |   1.4 |  8.43

Neigh   | 0.52311    | 0.52392    | 0.52519    |   0.1 | 43.34

Comm    | 0.090161   | 0.10022    | 0.12557    |   4.7 |  8.29

Output  | 0.00012207 | 0.00017327 | 0.00019598 |   0.2 |  0.01

Modify  | 0.19662    | 0.20262    | 0.20672    |   0.8 | 16.76

Other   |            | 0.04694    |            |       |  3.88



Nlocal:    32000 ave 32015 max 31983 min

Histogram: 1 0 1 0 0 0 0 0 1 1

Nghost:    9492 ave 9522 max 9432 min

Histogram: 1 0 0 0 0 0 1 0 0 2

Neighs:    155837 ave 156079 max 155506 min

Histogram: 1 0 0 0 0 1 0 0 1 1



Total # of neighbors = 623349

Ave neighs/atom = 4.86991

Ave special neighs/atom = 1.98

Neighbor list builds = 25

Dangerous builds = 0

Total wall time: 0:00:01

bench/log.15Feb16.chute.fixed.icc.1

0 → 100644
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LAMMPS (15 Feb 2016)

# LAMMPS benchmark of granular flow

# chute flow of 32000 atoms with frozen base at 26 degrees



units		lj

atom_style	sphere

boundary	p p fs

newton		off

comm_modify	vel yes



read_data	data.chute

  orthogonal box = (0 0 0) to (40 20 37.2886)

  1 by 1 by 1 MPI processor grid

  reading atoms ...

  32000 atoms

  reading velocities ...

  32000 velocities



pair_style	gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0

pair_coeff	* *



neighbor	0.1 bin

neigh_modify	every 1 delay 0



timestep	0.0001



group		bottom type 2

912 atoms in group bottom

group		active subtract all bottom

31088 atoms in group active

neigh_modify	exclude group bottom bottom



fix		1 all gravity 1.0 chute 26.0

fix		2 bottom freeze

fix		3 active nve/sphere



compute		1 all erotate/sphere

thermo_style	custom step atoms ke c_1 vol

thermo_modify	norm no

thermo		100



run		100

Neighbor list info ...

  2 neighbor list requests

  update every 1 steps, delay 0 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 1.1

  ghost atom cutoff = 1.1

  binsize = 0.55 -> bins = 73 37 68

Memory usage per processor = 15.567 Mbytes

Step Atoms KinEng 1 Volume 

       0    32000    784139.13    1601.1263    29833.783 

     100    32000    784292.08    1571.0968    29834.707 

Loop time of 0.550482 on 1 procs for 100 steps with 32000 atoms



Performance: 1569.534 tau/day, 181.659 timesteps/s

100.1% CPU use with 1 MPI tasks x no OpenMP threads



MPI task timing breakdown:

Section |  min time  |  avg time  |  max time  |%varavg| %total

---------------------------------------------------------------

Pair    | 0.33849    | 0.33849    | 0.33849    |   0.0 | 61.49

Neigh   | 0.040353   | 0.040353   | 0.040353   |   0.0 |  7.33

Comm    | 0.018023   | 0.018023   | 0.018023   |   0.0 |  3.27

Output  | 0.00020385 | 0.00020385 | 0.00020385 |   0.0 |  0.04

Modify  | 0.13155    | 0.13155    | 0.13155    |   0.0 | 23.90

Other   |            | 0.02186    |            |       |  3.97



Nlocal:    32000 ave 32000 max 32000 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Nghost:    5463 ave 5463 max 5463 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Neighs:    115133 ave 115133 max 115133 min

Histogram: 1 0 0 0 0 0 0 0 0 0



Total # of neighbors = 115133

Ave neighs/atom = 3.59791

Neighbor list builds = 2

Dangerous builds = 0

Total wall time: 0:00:00

bench/log.15Feb16.chute.fixed.icc.4

0 → 100644
+80 −0
Original line number Diff line number Diff line 
LAMMPS (15 Feb 2016)

# LAMMPS benchmark of granular flow

# chute flow of 32000 atoms with frozen base at 26 degrees



units		lj

atom_style	sphere

boundary	p p fs

newton		off

comm_modify	vel yes



read_data	data.chute

  orthogonal box = (0 0 0) to (40 20 37.2886)

  2 by 1 by 2 MPI processor grid

  reading atoms ...

  32000 atoms

  reading velocities ...

  32000 velocities



pair_style	gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0

pair_coeff	* *



neighbor	0.1 bin

neigh_modify	every 1 delay 0



timestep	0.0001



group		bottom type 2

912 atoms in group bottom

group		active subtract all bottom

31088 atoms in group active

neigh_modify	exclude group bottom bottom



fix		1 all gravity 1.0 chute 26.0

fix		2 bottom freeze

fix		3 active nve/sphere



compute		1 all erotate/sphere

thermo_style	custom step atoms ke c_1 vol

thermo_modify	norm no

thermo		100



run		100

Neighbor list info ...

  2 neighbor list requests

  update every 1 steps, delay 0 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 1.1

  ghost atom cutoff = 1.1

  binsize = 0.55 -> bins = 73 37 68

Memory usage per processor = 6.81783 Mbytes

Step Atoms KinEng 1 Volume 

       0    32000    784139.13    1601.1263    29833.783 

     100    32000    784292.08    1571.0968    29834.707 

Loop time of 0.13141 on 4 procs for 100 steps with 32000 atoms



Performance: 6574.833 tau/day, 760.976 timesteps/s

99.3% CPU use with 4 MPI tasks x no OpenMP threads



MPI task timing breakdown:

Section |  min time  |  avg time  |  max time  |%varavg| %total

---------------------------------------------------------------

Pair    | 0.062505   | 0.067      | 0.07152    |   1.5 | 50.99

Neigh   | 0.010041   | 0.0101     | 0.010178   |   0.1 |  7.69

Comm    | 0.012347   | 0.012895   | 0.013444   |   0.5 |  9.81

Output  | 6.3896e-05 | 0.00010294 | 0.00014091 |   0.3 |  0.08

Modify  | 0.031802   | 0.032348   | 0.032897   |   0.3 | 24.62

Other   |            | 0.008965   |            |       |  6.82



Nlocal:    8000 ave 8008 max 7992 min

Histogram: 2 0 0 0 0 0 0 0 0 2

Nghost:    2439 ave 2450 max 2428 min

Histogram: 2 0 0 0 0 0 0 0 0 2

Neighs:    29500.5 ave 30488 max 28513 min

Histogram: 2 0 0 0 0 0 0 0 0 2



Total # of neighbors = 118002

Ave neighs/atom = 3.68756

Neighbor list builds = 2

Dangerous builds = 0

Total wall time: 0:00:00

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