71 lines
2.1 KiB
Groff
71 lines
2.1 KiB
Groff
LAMMPS (5 Oct 2016)
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# REAX potential for CHO 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.CHO
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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.cho H C O
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Reading potential file ffield.reax.cho 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.cho
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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 = 12.9938 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10226.557 0 -10226.557 -106.0974
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3000 547.91377 -10170.194 0 -10000.338 61.118402
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Loop time of 6.51546 on 4 procs for 3000 steps with 105 atoms
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Performance: 9.946 ns/day, 2.413 hours/ns, 460.443 timesteps/s
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99.1% 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 | 4.9869 | 5.0615 | 5.1246 | 2.3 | 77.68
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Neigh | 0.12213 | 0.14723 | 0.17304 | 5.5 | 2.26
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Comm | 0.05189 | 0.11582 | 0.18932 | 15.4 | 1.78
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Output | 1.812e-05 | 2.0564e-05 | 2.5988e-05 | 0.1 | 0.00
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Modify | 1.1626 | 1.1878 | 1.2122 | 1.9 | 18.23
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Other | | 0.003059 | | | 0.05
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Nlocal: 26.25 ave 45 max 6 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Nghost: 380.75 ave 495 max 261 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Neighs: 1269.5 ave 2197 max 179 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Total # of neighbors = 5078
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Ave neighs/atom = 48.3619
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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: 0:00:06
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