82 lines
2.5 KiB
Groff
82 lines
2.5 KiB
Groff
LAMMPS (8 Mar 2018)
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using 1 OpenMP thread(s) per MPI task
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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 1 by 1 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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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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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair reax/c, perpetual
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attributes: half, newton off, ghost
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pair build: half/bin/newtoff/ghost
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stencil: half/ghost/bin/3d/newtoff
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bin: standard
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(2) fix qeq/reax, perpetual, copy from (1)
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attributes: half, newton off, ghost
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 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 510.63767 -10091.537 0 -9933.2374 1144.545
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Loop time of 21.2931 on 1 procs for 3000 steps with 105 atoms
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Performance: 3.043 ns/day, 7.886 hours/ns, 140.891 timesteps/s
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97.6% CPU use with 1 MPI tasks x 1 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 | 19.887 | 19.887 | 19.887 | 0.0 | 93.40
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Neigh | 0.33143 | 0.33143 | 0.33143 | 0.0 | 1.56
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Comm | 0.02079 | 0.02079 | 0.02079 | 0.0 | 0.10
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Output | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.00
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Modify | 1.0478 | 1.0478 | 1.0478 | 0.0 | 4.92
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Other | | 0.006125 | | | 0.03
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Nlocal: 105 ave 105 max 105 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 645 ave 645 max 645 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3063 ave 3063 max 3063 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3063
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Ave neighs/atom = 29.1714
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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: 0:00:21
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