71 lines
2.1 KiB
Groff
71 lines
2.1 KiB
Groff
LAMMPS (5 Oct 2016)
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# REAX potential for Nitroamines system
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# .....
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units real
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atom_style charge
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read_data data.AB
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orthogonal box = (0 0 0) to (25 25 25)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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104 atoms
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pair_style reax/c lmp_control
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pair_coeff * * ffield.reax.AB H B N
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Reading potential file ffield.reax.AB with DATE: 2011-02-18
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neighbor 2 bin
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neigh_modify every 10 delay 0 check no
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fix 1 all nve
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fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
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fix 3 all temp/berendsen 500.0 500.0 100.0
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timestep 0.25
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#dump 1 all atom 30 dump.reax.ab
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run 3000
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Neighbor list info ...
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2 neighbor list requests
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update every 10 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6 -> bins = 5 5 5
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Memory usage per processor = 12.622 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -8505.1816 0 -8505.1816 -673.36566
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3000 496.56561 -8405.3755 0 -8252.9182 472.58916
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Loop time of 7.23109 on 4 procs for 3000 steps with 104 atoms
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Performance: 8.961 ns/day, 2.678 hours/ns, 414.875 timesteps/s
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99.4% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 5.705 | 5.7262 | 5.7504 | 0.7 | 79.19
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Neigh | 0.14367 | 0.15976 | 0.16805 | 2.4 | 2.21
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Comm | 0.053353 | 0.077311 | 0.097821 | 5.7 | 1.07
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Output | 1.812e-05 | 1.9848e-05 | 2.408e-05 | 0.1 | 0.00
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Modify | 1.2559 | 1.2647 | 1.2818 | 0.9 | 17.49
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Other | | 0.003126 | | | 0.04
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Nlocal: 26 ave 35 max 13 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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Nghost: 421 ave 450 max 377 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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Neighs: 847.25 ave 1149 max 444 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Total # of neighbors = 3389
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Ave neighs/atom = 32.5865
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Neighbor list builds = 300
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Dangerous builds not checked
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:07
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