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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14616 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-02-15 18:32:42 +00:00
parent e7eced3711
commit 9ac8547feb
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54
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

54
examples/reax/CHO/log.reaxc.CHO.1Feb14.linux.4
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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 2 by 2 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 = 12.0941 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10226.557 0 -10226.557 -106.0979
3000 548.88663 -10170.509 0 -10000.351 28.08502
Loop time of 5.30386 on 4 procs for 3000 steps with 105 atoms
Pair time (%) = 3.85278 (72.641)
Neigh time (%) = 0.143526 (2.70607)
Comm time (%) = 0.115977 (2.18665)
Outpt time (%) = 2.19345e-05 (0.000413557)
Other time (%) = 1.19156 (22.4659)
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 = 0
Please see the log.cite file for references relevant to this simulation