Unverified Commit 3083306d authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

remove obsolete inputs and logs

parent d2404cc8

bench/POTENTIALS/in.meam

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# bulk Ni in MEAM



units		metal

atom_style	atomic



lattice		fcc 3.52

region		box block 0 20 0 20 0 20

create_box	1 box

create_atoms	1 box



pair_style	meam

pair_coeff	* * library.meam Ni4 Ni.meam Ni4



velocity	all create 1600.0 376847 loop geom



neighbor	1.0 bin

neigh_modify    delay 5 every 1



fix		1 all nve



timestep	0.005

thermo		50



run		100

bench/POTENTIALS/in.reax

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# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell



units		real

atom_style	charge



read_data	data.reax



#replicate	7 8 10

replicate	7 8 5



velocity	all create 300.0 9999



pair_style	reax

pair_coeff      * * ffield.reax 1 2 3 4



timestep	0.1

fix		2 all nve 



thermo		10

thermo_style	custom step temp ke pe pxx pyy pzz etotal



run		100

bench/POTENTIALS/log.16Mar18.meam.1

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LAMMPS (16 Mar 2018)

OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)

  using 1 OpenMP thread(s) per MPI task

# bulk Ni in MEAM



units		metal

atom_style	atomic



lattice		fcc 3.52

Lattice spacing in x,y,z = 3.52 3.52 3.52

region		box block 0 20 0 20 0 20

create_box	1 box

Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)

  1 by 1 by 1 MPI processor grid

create_atoms	1 box

Created 32000 atoms

  Time spent = 0.00186539 secs



pair_style	meam

WARNING: The pair_style meam command is unsupported. Please use pair_style meam/c instead (../pair_meam.cpp:51)

pair_coeff	* * library.meam Ni4 Ni.meam Ni4



velocity	all create 1600.0 376847 loop geom



neighbor	1.0 bin

neigh_modify    delay 5 every 1



fix		1 all nve



timestep	0.005

thermo		50



run		100

Neighbor list info ...

  update every 1 steps, delay 5 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 5

  ghost atom cutoff = 5

  binsize = 2.5, bins = 29 29 29

  2 neighbor lists, perpetual/occasional/extra = 2 0 0

  (1) pair meam, perpetual

      attributes: full, newton on

      pair build: full/bin/atomonly

      stencil: full/bin/3d

      bin: standard

  (2) pair meam, perpetual, half/full from (1)

      attributes: half, newton on

      pair build: halffull/newton

      stencil: none

      bin: none

Per MPI rank memory allocation (min/avg/max) = 55.91 | 55.91 | 55.91 Mbytes

Step Temp E_pair E_mol TotEng Press 

       0         1600      -142400            0   -135782.09     20259.18 

      50    885.10702   -139411.51            0   -135750.54    32425.433 

     100     895.5097    -139454.3            0    -135750.3    31804.187 

Loop time of 30.6278 on 1 procs for 100 steps with 32000 atoms



Performance: 1.410 ns/day, 17.015 hours/ns, 3.265 timesteps/s

99.8% CPU use with 1 MPI tasks x 1 OpenMP threads



MPI task timing breakdown:

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

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

Pair    | 30.088     | 30.088     | 30.088     |   0.0 | 98.24

Neigh   | 0.48914    | 0.48914    | 0.48914    |   0.0 |  1.60

Comm    | 0.015916   | 0.015916   | 0.015916   |   0.0 |  0.05

Output  | 0.00022554 | 0.00022554 | 0.00022554 |   0.0 |  0.00

Modify  | 0.025481   | 0.025481   | 0.025481   |   0.0 |  0.08

Other   |            | 0.009055   |            |       |  0.03



Nlocal:    32000 ave 32000 max 32000 min

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

Nghost:    13576 ave 13576 max 13576 min

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

Neighs:    780360 ave 780360 max 780360 min

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

FullNghs:  1.56072e+06 ave 1.56072e+06 max 1.56072e+06 min

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



Total # of neighbors = 1560720

Ave neighs/atom = 48.7725

Neighbor list builds = 8

Dangerous builds = 0

Total wall time: 0:00:30

bench/POTENTIALS/log.16Mar18.meam.4

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LAMMPS (16 Mar 2018)

OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)

  using 1 OpenMP thread(s) per MPI task

# bulk Ni in MEAM



units		metal

atom_style	atomic



lattice		fcc 3.52

Lattice spacing in x,y,z = 3.52 3.52 3.52

region		box block 0 20 0 20 0 20

create_box	1 box

Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)

  1 by 2 by 2 MPI processor grid

create_atoms	1 box

Created 32000 atoms

  Time spent = 0.000587463 secs



pair_style	meam

WARNING: The pair_style meam command is unsupported. Please use pair_style meam/c instead (../pair_meam.cpp:51)

pair_coeff	* * library.meam Ni4 Ni.meam Ni4



velocity	all create 1600.0 376847 loop geom



neighbor	1.0 bin

neigh_modify    delay 5 every 1



fix		1 all nve



timestep	0.005

thermo		50



run		100

Neighbor list info ...

  update every 1 steps, delay 5 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 5

  ghost atom cutoff = 5

  binsize = 2.5, bins = 29 29 29

  2 neighbor lists, perpetual/occasional/extra = 2 0 0

  (1) pair meam, perpetual

      attributes: full, newton on

      pair build: full/bin/atomonly

      stencil: full/bin/3d

      bin: standard

  (2) pair meam, perpetual, half/full from (1)

      attributes: half, newton on

      pair build: halffull/newton

      stencil: none

      bin: none

Per MPI rank memory allocation (min/avg/max) = 17.41 | 17.41 | 17.41 Mbytes

Step Temp E_pair E_mol TotEng Press 

       0         1600      -142400            0   -135782.09     20259.18 

      50    885.10702   -139411.51            0   -135750.54    32425.433 

     100     895.5097    -139454.3            0    -135750.3    31804.187 

Loop time of 8.21941 on 4 procs for 100 steps with 32000 atoms



Performance: 5.256 ns/day, 4.566 hours/ns, 12.166 timesteps/s

99.2% CPU use with 4 MPI tasks x 1 OpenMP threads



MPI task timing breakdown:

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

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

Pair    | 8.0277     | 8.0384     | 8.0504     |   0.3 | 97.80

Neigh   | 0.12555    | 0.12645    | 0.12713    |   0.2 |  1.54

Comm    | 0.024279   | 0.036776   | 0.048389   |   4.5 |  0.45

Output  | 9.4414e-05 | 0.00011903 | 0.00018597 |   0.0 |  0.00

Modify  | 0.01252    | 0.012608   | 0.012795   |   0.1 |  0.15

Other   |            | 0.005028   |            |       |  0.06



Nlocal:    8000 ave 8045 max 7947 min

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

Nghost:    6066.75 ave 6120 max 6021 min

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

Neighs:    195090 ave 196403 max 193697 min

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

FullNghs:  390180 ave 392616 max 387490 min

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



Total # of neighbors = 1560720

Ave neighs/atom = 48.7725

Neighbor list builds = 8

Dangerous builds = 0

Total wall time: 0:00:08

bench/POTENTIALS/log.16Mar18.reax.1

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LAMMPS (16 Mar 2018)

OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)

  using 1 OpenMP thread(s) per MPI task

# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell



units		real

atom_style	charge



read_data	data.reax

  orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)

  1 by 1 by 1 MPI processor grid

  reading atoms ...

  58 atoms



#replicate	7 8 10

replicate	7 8 5

  orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562)

  1 by 1 by 1 MPI processor grid

  16240 atoms

  Time spent = 0.000834942 secs



velocity	all create 300.0 9999



pair_style	reax

WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49)

pair_coeff      * * ffield.reax 1 2 3 4



timestep	0.1

fix		2 all nve



thermo		10

thermo_style	custom step temp ke pe pxx pyy pzz etotal



run		100

Neighbor list info ...

  update every 1 steps, delay 10 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 12

  ghost atom cutoff = 12

  binsize = 6, bins = 12 13 6

  1 neighbor lists, perpetual/occasional/extra = 1 0 0

  (1) pair reax, perpetual

      attributes: half, newton off

      pair build: half/bin/newtoff

      stencil: half/bin/3d/newtoff

      bin: standard

Per MPI rank memory allocation (min/avg/max) = 115.8 | 115.8 | 115.8 Mbytes

Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 

       0          300    14521.612   -1616144.2    22296.712   -29858.677    5721.0921   -1601622.5 

      10    298.98728    14472.591   -1616093.9    21955.847   -24067.096     7389.148   -1601621.3 

      20    294.76158    14268.045   -1615890.1    19179.258   -10513.494    10789.925     -1601622 

      30    288.56967    13968.323   -1615591.2    13854.377      5833.02    13949.731   -1601622.9 

      40    282.06725    13653.571   -1615278.2    6259.9845     19406.33    14947.939   -1601624.6 

      50    274.84112    13303.787   -1614931.9   -2009.6832    26964.336    13346.855   -1601628.2 

      60    266.20153    12885.585   -1614519.7   -8441.1641    28485.532    10195.429   -1601634.1 

      70    259.17085    12545.262   -1614184.2   -11426.993    24941.516    6572.2953   -1601638.9 

      80    259.73004     12572.33   -1614216.7   -10867.598    16928.461    3033.9021   -1601644.3 

      90     269.2352    13032.431     -1614679   -7962.3129    4931.5317   -280.22164   -1601646.6 

     100    280.67181    13586.024   -1615234.3   -3606.1519   -8769.8482   -2527.5887   -1601648.3 

Loop time of 358.104 on 1 procs for 100 steps with 16240 atoms



Performance: 0.002 ns/day, 9947.338 hours/ns, 0.279 timesteps/s

99.8% CPU use with 1 MPI tasks x 1 OpenMP threads



MPI task timing breakdown:

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

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

Pair    | 358.07     | 358.07     | 358.07     |   0.0 | 99.99

Neigh   | 0          | 0          | 0          |   0.0 |  0.00

Comm    | 0.01623    | 0.01623    | 0.01623    |   0.0 |  0.00

Output  | 0.0013328  | 0.0013328  | 0.0013328  |   0.0 |  0.00

Modify  | 0.012679   | 0.012679   | 0.012679   |   0.0 |  0.00

Other   |            | 0.006895   |            |       |  0.00



Nlocal:    16240 ave 16240 max 16240 min

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

Nghost:    32428 ave 32428 max 32428 min

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

Neighs:    6.69975e+06 ave 6.69975e+06 max 6.69975e+06 min

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



Total # of neighbors = 6699752

Ave neighs/atom = 412.546

Neighbor list builds = 0

Dangerous builds = 0

Total wall time: 0:06:02

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