71 lines
2.1 KiB
Groff
71 lines
2.1 KiB
Groff
LAMMPS (15 Feb 2016)
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# REAX potential for high energy CHON systems
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# .....
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units real
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atom_style charge
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read_data data.RDX
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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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105 atoms
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pair_style reax/c lmp_control
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pair_coeff * * ffield.reax.rdx H C O N
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Reading potential file ffield.reax.rdx with DATE: 2010-02-19
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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.rdx
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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 = 12.2102 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10197.932 0 -10197.932 38.347492
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3000 504.05354 -10089.494 0 -9933.2351 868.32505
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Loop time of 10.1007 on 4 procs for 3000 steps with 105 atoms
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Performance: 6.415 ns/day, 3.741 hours/ns, 297.008 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 | 8.8302 | 8.8977 | 8.9665 | 1.9 | 88.09
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Neigh | 0.12746 | 0.15208 | 0.17707 | 4.6 | 1.51
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Comm | 0.058354 | 0.12782 | 0.19715 | 15.8 | 1.27
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Output | 2.0027e-05 | 2.1517e-05 | 2.5988e-05 | 0.1 | 0.00
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Modify | 0.89238 | 0.91915 | 0.94509 | 2.0 | 9.10
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Other | | 0.004008 | | | 0.04
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Nlocal: 26.25 ave 46 max 8 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Nghost: 399.5 ave 512 max 288 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Neighs: 1010.75 ave 1818 max 420 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Total # of neighbors = 4043
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Ave neighs/atom = 38.5048
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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: 0:00:10
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