132 lines
5.4 KiB
Groff
132 lines
5.4 KiB
Groff
LAMMPS (21 Nov 2023)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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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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Reading data file ...
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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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104 atoms
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read_data CPU = 0.001 seconds
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pair_style reaxff 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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WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:289)
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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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thermo 100
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#dump 1 all atom 30 dump.reax.ab
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run 2000
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- pair reaxff command: doi:10.1016/j.parco.2011.08.005
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@Article{Aktulga12,
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author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
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title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
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journal = {Parallel Computing},
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year = 2012,
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volume = 38,
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number = {4--5},
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pages = {245--259}
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}
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- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
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@Article{Aktulga12,
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author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
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title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
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journal = {Parallel Computing},
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year = 2012,
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volume = 38,
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pages = {245--259}
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}
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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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 reaxff, 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: full/ghost/bin/3d
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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
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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) = 16.54 | 16.54 | 16.54 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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100 83.873108 -8497.003 0 -8471.252 -609.71138
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200 125.22992 -8479.8879 0 -8441.4394 -1069.4072
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300 202.34273 -8479.1321 0 -8417.0081 -707.7946
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400 260.53055 -8476.7914 0 -8396.8025 221.10403
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500 282.47043 -8466.8576 0 -8380.1326 -223.61988
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600 288.72043 -8452.9503 0 -8364.3064 681.87761
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700 379.03381 -8467.4869 0 -8351.1146 921.82426
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800 382.0856 -8458.717 0 -8341.4078 253.69164
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900 380.10802 -8449.5745 0 -8332.8725 1199.5539
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1000 377.60669 -8440.3419 0 -8324.4078 -365.02585
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1100 372.89451 -8428.8743 0 -8314.387 -1401.9593
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1200 392.77958 -8426.3492 0 -8305.7567 -572.78319
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1300 429.04209 -8430.6839 0 -8298.958 -409.55236
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1400 471.52489 -8438.2785 0 -8293.5093 -16.649651
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1500 404.49399 -8411.1192 0 -8286.93 338.99191
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1600 443.77567 -8418.1237 0 -8281.8741 -774.22575
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1700 479.8234 -8424.6901 0 -8277.3731 65.260334
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1800 386.73299 -8390.8969 0 -8272.1608 70.076616
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1900 431.57275 -8401.0671 0 -8268.5641 30.882406
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2000 454.96043 -8406.0467 0 -8266.3632 728.1499
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Loop time of 2.35094 on 1 procs for 2000 steps with 104 atoms
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Performance: 18.376 ns/day, 1.306 hours/ns, 850.725 timesteps/s, 88.475 katom-step/s
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99.7% 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 | 1.9254 | 1.9254 | 1.9254 | 0.0 | 81.90
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Neigh | 0.10479 | 0.10479 | 0.10479 | 0.0 | 4.46
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Comm | 0.0067523 | 0.0067523 | 0.0067523 | 0.0 | 0.29
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Output | 0.0005375 | 0.0005375 | 0.0005375 | 0.0 | 0.02
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Modify | 0.31152 | 0.31152 | 0.31152 | 0.0 | 13.25
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Other | | 0.001934 | | | 0.08
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Nlocal: 104 ave 104 max 104 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 710 ave 710 max 710 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3076 ave 3076 max 3076 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3076
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Ave neighs/atom = 29.576923
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Neighbor list builds = 200
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Dangerous builds not checked
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Total wall time: 0:00:02
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