Commit 54413ce1 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15713 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 2d6f1188

examples/reax/AB/log.reaxc.AB.1Feb14.linux.1

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LAMMPS (1 Feb 2014)

# REAX potential for Nitroamines system

# .....



units		real



atom_style	charge

read_data	data.AB

  orthogonal box = (0 0 0) to (25 25 25)

  1 by 1 by 1 MPI processor grid

  reading atoms ...

  104 atoms



pair_style	reax/c lmp_control

pair_coeff	* * ffield.reax.AB H B N



neighbor	2 bin

neigh_modify	every 10 delay 0 check no



fix		1 all nve

fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq

fix             3 all temp/berendsen 500.0 500.0 100.0



timestep	0.25



#dump		1 all atom 30 dump.reax.ab



run		3000

Memory usage per processor = 17.5352 Mbytes

Step Temp E_pair E_mol TotEng Press 

       0            0   -8505.1816            0   -8505.1816   -673.36566 

    3000    523.60359   -8415.8532            0   -8255.0946    1497.0172 

Loop time of 9.70984 on 1 procs for 3000 steps with 104 atoms



Pair  time (%) = 8.40115 (86.522)

Neigh time (%) = 0.296464 (3.05323)

Comm  time (%) = 0.0213256 (0.219629)

Outpt time (%) = 1.69277e-05 (0.000174336)

Other time (%) = 0.990889 (10.205)



Nlocal:    104 ave 104 max 104 min

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

Nghost:    694 ave 694 max 694 min

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

Neighs:    2874 ave 2874 max 2874 min

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



Total # of neighbors = 2874

Ave neighs/atom = 27.6346

Neighbor list builds = 300

Dangerous builds = 0



Please see the log.cite file for references relevant to this simulation

examples/reax/AB/log.reaxc.AB.1Feb14.linux.4

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LAMMPS (1 Feb 2014)

# REAX potential for Nitroamines system

# .....



units		real



atom_style	charge

read_data	data.AB

  orthogonal box = (0 0 0) to (25 25 25)

  1 by 2 by 2 MPI processor grid

  reading atoms ...

  104 atoms



pair_style	reax/c lmp_control

pair_coeff	* * ffield.reax.AB H B N



neighbor	2 bin

neigh_modify	every 10 delay 0 check no



fix		1 all nve

fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq

fix             3 all temp/berendsen 500.0 500.0 100.0



timestep	0.25



#dump		1 all atom 30 dump.reax.ab



run		3000

Memory usage per processor = 11.7224 Mbytes

Step Temp E_pair E_mol TotEng Press 

       0            0   -8505.1816            0   -8505.1816   -673.36566 

    3000    505.80651   -8408.2747            0   -8252.9802    851.95508 

Loop time of 5.95516 on 4 procs for 3000 steps with 104 atoms



Pair  time (%) = 4.26086 (71.5491)

Neigh time (%) = 0.158922 (2.66865)

Comm  time (%) = 0.090479 (1.51934)

Outpt time (%) = 2.29478e-05 (0.000385343)

Other time (%) = 1.44487 (24.2626)



Nlocal:    26 ave 35 max 13 min

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

Nghost:    422.5 ave 452 max 377 min

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

Neighs:    868 ave 1168 max 440 min

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



Total # of neighbors = 3472

Ave neighs/atom = 33.3846

Neighbor list builds = 300

Dangerous builds = 0



Please see the log.cite file for references relevant to this simulation

examples/reax/AuO/log.reaxc.AuO.1Feb14.linux.1

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LAMMPS (1 Feb 2014)

# REAX potential for AuO system

# .....



units		real



atom_style	charge

read_data	data.AuO

  orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025)

  1 by 1 by 1 MPI processor grid

  reading atoms ...

  960 atoms



pair_style	reax/c lmp_control

pair_coeff	* * ffield.reax.AuO O Au



neighbor	2 bin

neigh_modify	every 10 delay 0 check no



fix		1 all nve

fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq

fix             3 all temp/berendsen 500.0 500.0 100.0



timestep	0.25



#dump		1 all atom 30 dump.reax.auo



run		100

Memory usage per processor = 154.444 Mbytes

Step Temp E_pair E_mol TotEng Press 

       0            0   -72201.743            0   -72201.743   -166.20471 

     100    69.043383   -72076.311            0   -71878.944    22701.376 

Loop time of 13.9279 on 1 procs for 100 steps with 960 atoms



Pair  time (%) = 11.6061 (83.3297)

Neigh time (%) = 0.486255 (3.49123)

Comm  time (%) = 0.00758123 (0.0544319)

Outpt time (%) = 2.09808e-05 (0.000150639)

Other time (%) = 1.82796 (13.1244)



Nlocal:    960 ave 960 max 960 min

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

Nghost:    6708 ave 6708 max 6708 min

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

Neighs:    369128 ave 369128 max 369128 min

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



Total # of neighbors = 369128

Ave neighs/atom = 384.508

Neighbor list builds = 10

Dangerous builds = 0



Please see the log.cite file for references relevant to this simulation

examples/reax/AuO/log.reaxc.AuO.1Feb14.linux.4

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LAMMPS (1 Feb 2014)

# REAX potential for AuO system

# .....



units		real



atom_style	charge

read_data	data.AuO

  orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025)

  2 by 1 by 2 MPI processor grid

  reading atoms ...

  960 atoms



pair_style	reax/c lmp_control

pair_coeff	* * ffield.reax.AuO O Au



neighbor	2 bin

neigh_modify	every 10 delay 0 check no



fix		1 all nve

fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq

fix             3 all temp/berendsen 500.0 500.0 100.0



timestep	0.25



#dump		1 all atom 30 dump.reax.auo



run		100

Memory usage per processor = 84.6159 Mbytes

Step Temp E_pair E_mol TotEng Press 

       0            0   -72201.743            0   -72201.743   -166.19729 

     100    69.043332    -72076.31            0   -71878.942    22702.488 

Loop time of 6.28791 on 4 procs for 100 steps with 960 atoms



Pair  time (%) = 5.49054 (87.319)

Neigh time (%) = 0.240415 (3.82344)

Comm  time (%) = 0.0205393 (0.326648)

Outpt time (%) = 2.40207e-05 (0.000382014)

Other time (%) = 0.536393 (8.53055)



Nlocal:    240 ave 240 max 240 min

Histogram: 4 0 0 0 0 0 0 0 0 0

Nghost:    3981 ave 3981 max 3981 min

Histogram: 4 0 0 0 0 0 0 0 0 0

Neighs:    105979 ave 105979 max 105979 min

Histogram: 4 0 0 0 0 0 0 0 0 0



Total # of neighbors = 423916

Ave neighs/atom = 441.579

Neighbor list builds = 10

Dangerous builds = 0



Please see the log.cite file for references relevant to this simulation

examples/reax/CHO/log.reaxc.CHO.1Feb14.linux.1

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LAMMPS (1 Feb 2014)

# REAX potential for CHO system

# .....



units		real



atom_style	charge

read_data	data.CHO

  orthogonal box = (0 0 0) to (25 25 25)

  1 by 1 by 1 MPI processor grid

  reading atoms ...

  105 atoms



pair_style	reax/c lmp_control

pair_coeff	* * ffield.reax.cho H C O



neighbor	2 bin

neigh_modify	every 10 delay 0 check no



fix		1 all nve

fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq

fix             3 all temp/berendsen 500.0 500.0 100.0



timestep	0.25



#dump		1 all atom 30 dump.reax.cho



run		3000

Memory usage per processor = 16.9172 Mbytes

Step Temp E_pair E_mol TotEng Press 

       0            0   -10226.557            0   -10226.557    -106.0979 

    3000    548.68937   -10170.445            0   -10000.349    35.642615 

Loop time of 9.15138 on 1 procs for 3000 steps with 105 atoms



Pair  time (%) = 7.81796 (85.4293)

Neigh time (%) = 0.272822 (2.98121)

Comm  time (%) = 0.019613 (0.214318)

Outpt time (%) = 1.69277e-05 (0.000184974)

Other time (%) = 1.04097 (11.375)



Nlocal:    105 ave 105 max 105 min

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

Nghost:    643 ave 643 max 643 min

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

Neighs:    4237 ave 4237 max 4237 min

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



Total # of neighbors = 4237

Ave neighs/atom = 40.3524

Neighbor list builds = 300

Dangerous builds = 0



Please see the log.cite file for references relevant to this simulation

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