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LAMMPS (15 Feb 2016)
# 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
Reading potential file ffield.reax.AB with DATE: 2011-02-18
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
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 5 5
Memory usage per processor = 18.4119 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8505.1816 0 -8505.1816 -673.36566
3000 499.30579 -8405.1387 0 -8251.8401 -94.844317
Loop time of 13.0873 on 1 procs for 3000 steps with 104 atoms
Performance: 4.951 ns/day, 4.847 hours/ns, 229.230 timesteps/s
99.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 11.677 | 11.677 | 11.677 | 0.0 | 89.22
Neigh | 0.30209 | 0.30209 | 0.30209 | 0.0 | 2.31
Comm | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.16
Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00
Modify | 1.0816 | 1.0816 | 1.0816 | 0.0 | 8.26
Other | | 0.005851 | | | 0.04
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: 2927 ave 2927 max 2927 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2927
Ave neighs/atom = 28.1442
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:13

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LAMMPS (15 Feb 2016)
# 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
Reading potential file ffield.reax.AB with DATE: 2011-02-18
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
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 5 5
Memory usage per processor = 12.622 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8505.1816 0 -8505.1816 -673.36566
3000 496.56561 -8405.3755 0 -8252.9182 472.58916
Loop time of 7.75039 on 4 procs for 3000 steps with 104 atoms
Performance: 8.361 ns/day, 2.871 hours/ns, 387.077 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.2104 | 6.2314 | 6.2572 | 0.7 | 80.40
Neigh | 0.14908 | 0.16363 | 0.17274 | 2.3 | 2.11
Comm | 0.061391 | 0.089224 | 0.11185 | 6.1 | 1.15
Output | 1.8835e-05 | 2.1577e-05 | 2.7895e-05 | 0.1 | 0.00
Modify | 1.2535 | 1.2609 | 1.2736 | 0.7 | 16.27
Other | | 0.005226 | | | 0.07
Nlocal: 26 ave 35 max 13 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost: 421 ave 450 max 377 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs: 847.25 ave 1149 max 444 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Total # of neighbors = 3389
Ave neighs/atom = 32.5865
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:07

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This LAMMPS simulation made specific use of work described in the
following references. See http://lammps.sandia.gov/cite.html
for details.
pair reax/c command:
@Article{Aktulga12,
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
journal = {Parallel Computing},
year = 2012,
volume = 38,
pages = {245--259}
}
fix qeq/reax command:
@Article{Aktulga12,
author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
journal = {Parallel Computing},
year = 2012,
volume = 38,
pages = {245--259}
}

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LAMMPS (12 Apr 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 = 10.8036 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 5.75922 on 4 procs for 3000 steps with 104 atoms
Pair time (%) = 4.25008 (73.7961)
Neigh time (%) = 0.158397 (2.75033)
Comm time (%) = 0.086283 (1.49817)
Outpt time (%) = 3.58224e-05 (0.000622001)
Other time (%) = 1.26442 (21.9547)
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

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LAMMPS (15 Feb 2016)
# 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
Reading potential file ffield.reax.AuO with DATE: 2011-02-18
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
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 4 5
Memory usage per processor = 144.382 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -72201.743 0 -72201.743 -166.1947
100 69.043346 -72076.31 0 -71878.943 22702.308
Loop time of 18.2931 on 1 procs for 100 steps with 960 atoms
Performance: 0.118 ns/day, 203.257 hours/ns, 5.467 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 15.586 | 15.586 | 15.586 | 0.0 | 85.20
Neigh | 0.50122 | 0.50122 | 0.50122 | 0.0 | 2.74
Comm | 0.0077791 | 0.0077791 | 0.0077791 | 0.0 | 0.04
Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00
Modify | 2.197 | 2.197 | 2.197 | 0.0 | 12.01
Other | | 0.001302 | | | 0.01
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 not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:18

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LAMMPS (15 Feb 2016)
# 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
Reading potential file ffield.reax.AuO with DATE: 2011-02-18
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
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 4 5
Memory usage per processor = 80.1039 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -72201.743 0 -72201.743 -166.20356
100 69.043372 -72076.31 0 -71878.943 22701.855
Loop time of 8.09559 on 4 procs for 100 steps with 960 atoms
Performance: 0.267 ns/day, 89.951 hours/ns, 12.352 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.1597 | 7.1631 | 7.1726 | 0.2 | 88.48
Neigh | 0.24882 | 0.25035 | 0.25292 | 0.3 | 3.09
Comm | 0.014022 | 0.023715 | 0.027271 | 3.6 | 0.29
Output | 2.0981e-05 | 2.4438e-05 | 3.1948e-05 | 0.1 | 0.00
Modify | 0.65479 | 0.65755 | 0.65898 | 0.2 | 8.12
Other | | 0.0008445 | | | 0.01
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 not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:08

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LAMMPS (15 Feb 2016)
# 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
Reading potential file ffield.reax.cho with DATE: 2011-02-18
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
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 5 5
Memory usage per processor = 17.7936 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10226.557 0 -10226.557 -106.09789
3000 548.72503 -10170.457 0 -10000.349 34.314945
Loop time of 12.0481 on 1 procs for 3000 steps with 105 atoms
Performance: 5.378 ns/day, 4.462 hours/ns, 249.002 timesteps/s
99.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 10.583 | 10.583 | 10.583 | 0.0 | 87.84
Neigh | 0.27723 | 0.27723 | 0.27723 | 0.0 | 2.30
Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 0.16
Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00
Modify | 1.1632 | 1.1632 | 1.1632 | 0.0 | 9.65
Other | | 0.005427 | | | 0.05
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 not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:12

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LAMMPS (15 Feb 2016)
# 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 2 by 2 MPI processor grid
reading atoms ...
105 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.cho H C O
Reading potential file ffield.reax.cho with DATE: 2011-02-18
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
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 5 5
Memory usage per processor = 12.9938 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10226.557 0 -10226.557 -106.0974
3000 547.91377 -10170.194 0 -10000.338 61.118402
Loop time of 6.89145 on 4 procs for 3000 steps with 105 atoms
Performance: 9.403 ns/day, 2.552 hours/ns, 435.322 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 | 5.3385 | 5.4148 | 5.4777 | 2.3 | 78.57
Neigh | 0.12555 | 0.14991 | 0.17429 | 5.3 | 2.18
Comm | 0.060516 | 0.1258 | 0.20039 | 15.0 | 1.83
Output | 2.1935e-05 | 3.8922e-05 | 8.9884e-05 | 0.5 | 0.00
Modify | 1.1746 | 1.1967 | 1.2183 | 1.7 | 17.36
Other | | 0.004254 | | | 0.06
Nlocal: 26.25 ave 45 max 6 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 380.75 ave 495 max 261 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs: 1269.5 ave 2197 max 179 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Total # of neighbors = 5078
Ave neighs/atom = 48.3619
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:07

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LAMMPS (15 Feb 2016)
# REAX potential for Nitroamines system
# .....
dimension 3
boundary p p p
units real
atom_style charge
read_data data.FC
orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50)
1 by 1 by 1 MPI processor grid
reading atoms ...
17280 atoms
pair_style reax/c NULL
pair_coeff * * ffield.reax.FC C F
Reading potential file ffield.reax.FC with DATE: 2013-06-28
neighbor 2. bin
neigh_modify every 10 delay 0 check no
fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
# should equilibrate much longer in practice
fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
timestep 0.2
thermo_style custom step temp epair etotal press
thermo 1
dump 4 all xyz 5000 dumpnpt.xyz
run 10
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 28 27 17
Memory usage per processor = 440.212 Mbytes
Step Temp E_pair TotEng Press
0 0 -808525.04 -808525.04 58194.694
1 4.9935726 -808803.89 -808546.69 58205.825
2 19.98696 -809640.54 -808611.1 58239.155
3 45.012616 -811035.31 -808716.91 58294.499
4 80.103613 -812988.6 -808862.83 58371.547
5 125.26228 -815500.71 -809049.03 58469.871
6 180.4316 -818571.61 -809278.4 58588.935
7 245.47913 -822200.79 -809557.28 58728.142
8 320.17692 -826387.27 -809896.43 58886.877
9 404.17073 -831129.48 -810312.5 59064.551
10 497.02486 -836425.19 -810825.72 59260.714
Loop time of 20.6358 on 1 procs for 10 steps with 17280 atoms
Performance: 0.008 ns/day, 2866.083 hours/ns, 0.485 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 | 18.423 | 18.423 | 18.423 | 0.0 | 89.27
Neigh | 0.072093 | 0.072093 | 0.072093 | 0.0 | 0.35
Comm | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.00
Output | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.00
Modify | 2.1393 | 2.1393 | 2.1393 | 0.0 | 10.37
Other | | 0.000437 | | | 0.00
Nlocal: 17280 ave 17280 max 17280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5352 ave 5352 max 5352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2621360
Ave neighs/atom = 151.699
Neighbor list builds = 1
Dangerous builds not checked
unfix 1
fix 1 all nvt temp 100.0 100.0 100.0
thermo_style custom step temp epair etotal press
timestep 0.2
#dump 5 all xyz 5000 dumpnvt.xyz
#dump 6 all custom 5000 dumpidtype.dat id type x y z
run 10
Memory usage per processor = 440.212 Mbytes
Step Temp E_pair TotEng Press
10 497.02486 -836425.19 -810825.72 59260.714
11 601.65141 -841814.22 -810825.91 59489.422
12 716.37599 -847724.72 -810827.48 59738.295
13 841.27961 -854161.75 -810831.29 60008.162
14 976.46663 -861131.81 -810838.49 60300.362
15 1122.0668 -868643.09 -810850.57 60616.791
16 1278.2373 -876705.56 -810869.41 60959.94
17 1445.1655 -885331.16 -810897.31 61332.931
18 1623.072 -894534.04 -810937.04 61739.541
19 1812.1865 -904337.99 -811000.57 62200.561
20 2011.5899 -915379.19 -811771.41 63361.151
Loop time of 20.7637 on 1 procs for 10 steps with 17280 atoms
Performance: 0.008 ns/day, 2883.852 hours/ns, 0.482 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 | 18.402 | 18.402 | 18.402 | 0.0 | 88.63
Neigh | 0.069966 | 0.069966 | 0.069966 | 0.0 | 0.34
Comm | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.00
Output | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.00
Modify | 2.2899 | 2.2899 | 2.2899 | 0.0 | 11.03
Other | | 0.0004134 | | | 0.00
Nlocal: 17280 ave 17280 max 17280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5352 ave 5352 max 5352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2621360
Ave neighs/atom = 151.699
Neighbor list builds = 1
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:46

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LAMMPS (15 Feb 2016)
# REAX potential for Nitroamines system
# .....
dimension 3
boundary p p p
units real
atom_style charge
read_data data.FC
orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50)
2 by 2 by 1 MPI processor grid
reading atoms ...
17280 atoms
pair_style reax/c NULL
pair_coeff * * ffield.reax.FC C F
Reading potential file ffield.reax.FC with DATE: 2013-06-28
neighbor 2. bin
neigh_modify every 10 delay 0 check no
fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
# should equilibrate much longer in practice
fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
timestep 0.2
thermo_style custom step temp epair etotal press
thermo 1
dump 4 all xyz 5000 dumpnpt.xyz
run 10
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 28 27 17
Memory usage per processor = 140.018 Mbytes
Step Temp E_pair TotEng Press
0 0 -808525.04 -808525.04 58194.694
1 4.9935726 -808803.89 -808546.69 58205.825
2 19.98696 -809640.54 -808611.1 58239.155
3 45.012616 -811035.31 -808716.91 58294.499
4 80.103613 -812988.6 -808862.83 58371.547
5 125.26228 -815500.71 -809049.03 58469.871
6 180.4316 -818571.61 -809278.4 58588.935
7 245.47913 -822200.79 -809557.28 58728.142
8 320.17692 -826387.27 -809896.43 58886.877
9 404.17073 -831129.48 -810312.5 59064.551
10 497.02486 -836425.19 -810825.72 59260.714
Loop time of 5.54432 on 4 procs for 10 steps with 17280 atoms
Performance: 0.031 ns/day, 770.045 hours/ns, 1.804 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 | 4.5977 | 4.7745 | 4.9548 | 6.5 | 86.12
Neigh | 0.021587 | 0.021811 | 0.022181 | 0.2 | 0.39
Comm | 0.0037627 | 0.18409 | 0.36085 | 33.1 | 3.32
Output | 0.0004704 | 0.00050116 | 0.00058055 | 0.2 | 0.01
Modify | 0.56294 | 0.56319 | 0.56353 | 0.0 | 10.16
Other | | 0.0001838 | | | 0.00
Nlocal: 4320 ave 4320 max 4320 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 691892 ave 691892 max 691892 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2767568
Ave neighs/atom = 160.16
Neighbor list builds = 1
Dangerous builds not checked
unfix 1
fix 1 all nvt temp 100.0 100.0 100.0
thermo_style custom step temp epair etotal press
timestep 0.2
#dump 5 all xyz 5000 dumpnvt.xyz
#dump 6 all custom 5000 dumpidtype.dat id type x y z
run 10
Memory usage per processor = 140.018 Mbytes
Step Temp E_pair TotEng Press
10 497.02486 -836425.19 -810825.72 59260.714
11 601.65141 -841814.22 -810825.91 59489.422
12 716.37599 -847724.72 -810827.48 59738.295
13 841.27961 -854161.75 -810831.29 60008.162
14 976.46663 -861131.81 -810838.49 60300.362
15 1122.0668 -868643.09 -810850.57 60616.791
16 1278.2373 -876705.56 -810869.41 60959.94
17 1445.1655 -885331.16 -810897.31 61332.931
18 1623.072 -894534.04 -810937.04 61739.541
19 1812.1865 -904337.99 -811000.57 62200.561
20 2011.5899 -915379.19 -811771.41 63361.151
Loop time of 5.5599 on 4 procs for 10 steps with 17280 atoms
Performance: 0.031 ns/day, 772.208 hours/ns, 1.799 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 | 4.5701 | 4.7479 | 4.9282 | 6.5 | 85.39
Neigh | 0.020794 | 0.020827 | 0.020859 | 0.0 | 0.37
Comm | 0.010314 | 0.19056 | 0.36825 | 32.3 | 3.43
Output | 0.00047398 | 0.00054657 | 0.00067258 | 0.3 | 0.01
Modify | 0.59986 | 0.59993 | 0.60004 | 0.0 | 10.79
Other | | 0.0001658 | | | 0.00
Nlocal: 4320 ave 4320 max 4320 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 691892 ave 691892 max 691892 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2767568
Ave neighs/atom = 160.16
Neighbor list builds = 1
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:12

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LAMMPS (15 Feb 2016)
# REAX potential for Fe/O/H system
# .....
units real
atom_style charge
read_data data.FeOH3
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.Fe_O_C_H H O Fe
Reading potential file ffield.reax.Fe_O_C_H with DATE: 2011-02-18
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.feoh
run 3000
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 5 5
Memory usage per processor = 17.7294 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -9715.3326 0 -9715.3326 -139.61126
3000 529.72301 -9636.7144 0 -9472.498 127.52152
Loop time of 9.22174 on 1 procs for 3000 steps with 105 atoms
Performance: 7.027 ns/day, 3.415 hours/ns, 325.318 timesteps/s
98.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.0759 | 8.0759 | 8.0759 | 0.0 | 87.57
Neigh | 0.29475 | 0.29475 | 0.29475 | 0.0 | 3.20
Comm | 0.023255 | 0.023255 | 0.023255 | 0.0 | 0.25
Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00
Modify | 0.82127 | 0.82127 | 0.82127 | 0.0 | 8.91
Other | | 0.006592 | | | 0.07
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 651 ave 651 max 651 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3389 ave 3389 max 3389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3389
Ave neighs/atom = 32.2762
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:09

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LAMMPS (15 Feb 2016)
# REAX potential for Fe/O/H system
# .....
units real
atom_style charge
read_data data.FeOH3
orthogonal box = (0 0 0) to (25 25 25)
1 by 2 by 2 MPI processor grid
reading atoms ...
105 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.Fe_O_C_H H O Fe
Reading potential file ffield.reax.Fe_O_C_H with DATE: 2011-02-18
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.feoh
run 3000
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 5 5
Memory usage per processor = 12.3695 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -9715.3326 0 -9715.3326 -139.61126
3000 534.48882 -9638.0405 0 -9472.3467 127.47989
Loop time of 4.88466 on 4 procs for 3000 steps with 105 atoms
Performance: 13.266 ns/day, 1.809 hours/ns, 614.167 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.8928 | 3.9383 | 3.9752 | 1.5 | 80.63
Neigh | 0.14376 | 0.16561 | 0.18254 | 3.4 | 3.39
Comm | 0.05343 | 0.089916 | 0.13635 | 9.9 | 1.84
Output | 2.0027e-05 | 2.2888e-05 | 2.8133e-05 | 0.1 | 0.00
Modify | 0.6695 | 0.68739 | 0.71029 | 1.8 | 14.07
Other | | 0.003379 | | | 0.07
Nlocal: 26.25 ave 35 max 12 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Nghost: 408 ave 462 max 348 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 1107 ave 1428 max 453 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 4428
Ave neighs/atom = 42.1714
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05

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LAMMPS (15 Feb 2016)
# REAX potential for high energy CHON systems
# .....
units real
atom_style charge
read_data data.RDX
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.rdx H C O N
Reading potential file ffield.reax.rdx with DATE: 2010-02-19
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.rdx
run 3000
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 5 5
Memory usage per processor = 18.1116 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10197.932 0 -10197.932 38.347492
3000 510.85923 -10091.694 0 -9933.3253 1668.5084
Loop time of 19.6346 on 1 procs for 3000 steps with 105 atoms
Performance: 3.300 ns/day, 7.272 hours/ns, 152.792 timesteps/s
99.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 18.418 | 18.418 | 18.418 | 0.0 | 93.80
Neigh | 0.27759 | 0.27759 | 0.27759 | 0.0 | 1.41
Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 0.10
Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00
Modify | 0.91562 | 0.91562 | 0.91562 | 0.0 | 4.66
Other | | 0.004457 | | | 0.02
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 645 ave 645 max 645 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3061 ave 3061 max 3061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3061
Ave neighs/atom = 29.1524
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:19

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examples/reax/RDX/log.15Feb16.RDX.g++.4 Normal file
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LAMMPS (15 Feb 2016)
# REAX potential for high energy CHON systems
# .....
units real
atom_style charge
read_data data.RDX
orthogonal box = (0 0 0) to (25 25 25)
1 by 2 by 2 MPI processor grid
reading atoms ...
105 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.rdx H C O N
Reading potential file ffield.reax.rdx with DATE: 2010-02-19
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.rdx
run 3000
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 5 5
Memory usage per processor = 12.2102 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10197.932 0 -10197.932 38.347492
3000 504.05354 -10089.494 0 -9933.2351 868.32505
Loop time of 10.1007 on 4 procs for 3000 steps with 105 atoms
Performance: 6.415 ns/day, 3.741 hours/ns, 297.008 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.8302 | 8.8977 | 8.9665 | 1.9 | 88.09
Neigh | 0.12746 | 0.15208 | 0.17707 | 4.6 | 1.51
Comm | 0.058354 | 0.12782 | 0.19715 | 15.8 | 1.27
Output | 2.0027e-05 | 2.1517e-05 | 2.5988e-05 | 0.1 | 0.00
Modify | 0.89238 | 0.91915 | 0.94509 | 2.0 | 9.10
Other | | 0.004008 | | | 0.04
Nlocal: 26.25 ave 46 max 8 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost: 399.5 ave 512 max 288 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 1010.75 ave 1818 max 420 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 4043
Ave neighs/atom = 38.5048
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:10

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examples/reax/VOH/log.15Feb16.VOH.g++.1 Normal file
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LAMMPS (15 Feb 2016)
# REAX potential for VOH system
# .....
units real
atom_style charge
read_data data.VOH
orthogonal box = (0 0 0) to (25 25 25)
1 by 1 by 1 MPI processor grid
reading atoms ...
100 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.V_O_C_H H C O V
Reading potential file ffield.reax.V_O_C_H with DATE: 2011-02-18
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.voh
run 3000
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 5 5
Memory usage per processor = 16.9211 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10246.825 0 -10246.825 42.256089
3000 479.39686 -10186.225 0 -10044.755 -454.82798
Loop time of 10.7026 on 1 procs for 3000 steps with 100 atoms
Performance: 6.055 ns/day, 3.964 hours/ns, 280.306 timesteps/s
99.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 9.4861 | 9.4861 | 9.4861 | 0.0 | 88.63
Neigh | 0.27283 | 0.27283 | 0.27283 | 0.0 | 2.55
Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 0.16
Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00
Modify | 0.92201 | 0.92201 | 0.92201 | 0.0 | 8.61
Other | | 0.004265 | | | 0.04
Nlocal: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 598 ave 598 max 598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3384 ave 3384 max 3384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3384
Ave neighs/atom = 33.84
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:10

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examples/reax/VOH/log.15Feb16.VOH.g++.4 Normal file
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LAMMPS (15 Feb 2016)
# REAX potential for VOH system
# .....
units real
atom_style charge
read_data data.VOH
orthogonal box = (0 0 0) to (25 25 25)
1 by 2 by 2 MPI processor grid
reading atoms ...
100 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.V_O_C_H H C O V
Reading potential file ffield.reax.V_O_C_H with DATE: 2011-02-18
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.voh
run 3000
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 5 5
Memory usage per processor = 12.1769 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10246.825 0 -10246.825 42.256092
3000 518.1493 -10196.234 0 -10043.328 -334.5971
Loop time of 5.77014 on 4 procs for 3000 steps with 100 atoms
Performance: 11.230 ns/day, 2.137 hours/ns, 519.918 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.4978 | 4.5711 | 4.6131 | 2.1 | 79.22
Neigh | 0.12373 | 0.14746 | 0.17055 | 4.4 | 2.56
Comm | 0.056234 | 0.099641 | 0.17068 | 13.6 | 1.73
Output | 1.5974e-05 | 1.7703e-05 | 2.2888e-05 | 0.1 | 0.00
Modify | 0.92777 | 0.94829 | 0.9708 | 1.6 | 16.43
Other | | 0.003614 | | | 0.06
Nlocal: 25 ave 38 max 11 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost: 368.25 ave 449 max 283 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 1084.5 ave 1793 max 418 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Total # of neighbors = 4338
Ave neighs/atom = 43.38
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:06

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examples/reax/ZnOH2/log.15Feb16.ZnOH2.g++.1 Normal file
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LAMMPS (15 Feb 2016)
# REAX potential for ZnOH2 system
# .....
units real
atom_style charge
read_data data.ZnOH2
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.ZnOH H O Zn
Reading potential file ffield.reax.ZnOH with DATE: 2011-02-18
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.znoh
run 3000
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 5 5
Memory usage per processor = 17.485 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -7900.2668 0 -7900.2668 60.076093
3000 522.42599 -7928.9641 0 -7767.0098 -755.28778
Loop time of 6.66809 on 1 procs for 3000 steps with 105 atoms
Performance: 9.718 ns/day, 2.470 hours/ns, 449.904 timesteps/s
98.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.5332 | 5.5332 | 5.5332 | 0.0 | 82.98
Neigh | 0.31129 | 0.31129 | 0.31129 | 0.0 | 4.67
Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 0.25
Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00
Modify | 0.80287 | 0.80287 | 0.80287 | 0.0 | 12.04
Other | | 0.003943 | | | 0.06
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 649 ave 649 max 649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3956 ave 3956 max 3956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3956
Ave neighs/atom = 37.6762
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:06

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examples/reax/ZnOH2/log.15Feb16.ZnOH2.g++.4 Normal file
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LAMMPS (15 Feb 2016)
# REAX potential for ZnOH2 system
# .....
units real
atom_style charge
read_data data.ZnOH2
orthogonal box = (0 0 0) to (25 25 25)
1 by 2 by 2 MPI processor grid
reading atoms ...
105 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.ZnOH H O Zn
Reading potential file ffield.reax.ZnOH with DATE: 2011-02-18
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.znoh
run 3000
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 5 5 5
Memory usage per processor = 12.0066 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -7900.2668 0 -7900.2668 60.076093
3000 536.8256 -7935.1437 0 -7768.7255 -479.27959
Loop time of 3.85905 on 4 procs for 3000 steps with 105 atoms
Performance: 16.792 ns/day, 1.429 hours/ns, 777.394 timesteps/s
98.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.813 | 2.8605 | 2.9098 | 2.5 | 74.12
Neigh | 0.13408 | 0.16518 | 0.19598 | 5.4 | 4.28
Comm | 0.05125 | 0.10211 | 0.1488 | 13.2 | 2.65
Output | 1.812e-05 | 2.0325e-05 | 2.5034e-05 | 0.1 | 0.00
Modify | 0.69789 | 0.72802 | 0.75916 | 2.6 | 18.87
Other | | 0.003249 | | | 0.08
Nlocal: 26.25 ave 45 max 15 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 399 ave 509 max 295 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 1150 ave 2061 max 701 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 4600
Ave neighs/atom = 43.8095
Neighbor list builds = 300
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04