142 lines
6.2 KiB
Groff
142 lines
6.2 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 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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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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105 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.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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thermo 100
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#dump 1 all atom 30 dump.reax.cho
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run 3000
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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) = 16.04 | 16.04 | 16.04 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10226.557 0 -10226.557 -106.09742
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100 54.051992 -10207.393 0 -10190.636 -291.38729
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200 134.81151 -10200.411 0 -10158.619 -1637.1719
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300 140.9118 -10177.136 0 -10133.452 -1668.5701
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400 254.70109 -10189.927 0 -10110.969 -2522.3829
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500 228.22383 -10162.396 0 -10091.646 404.00518
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600 393.48635 -10197.284 0 -10075.301 394.0729
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700 305.82675 -10156.708 0 -10061.9 362.69731
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800 375.9566 -10170.288 0 -10053.74 -664.01093
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900 361.59639 -10155.849 0 -10043.752 458.54613
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1000 445.46183 -10176.602 0 -10038.507 251.38181
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1100 475.46673 -10180.119 0 -10032.723 839.6649
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1200 406.78262 -10155.498 0 -10029.394 62.559824
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1300 461.0773 -10167.129 0 -10024.193 266.27742
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1400 408.15446 -10148.62 0 -10022.091 -1187.1776
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1500 514.43707 -10178.34 0 -10018.863 -616.2329
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1600 432.19202 -10151.16 0 -10017.179 -677.67834
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1700 521.01474 -10175.583 0 -10014.066 97.420991
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1800 409.79407 -10138.825 0 -10011.787 1883.8131
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1900 481.84667 -10160.146 0 -10010.772 1059.6448
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2000 423.61284 -10138.538 0 -10007.216 -434.24008
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2100 521.01756 -10169.192 0 -10007.674 376.95207
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2200 477.03314 -10153.033 0 -10005.151 -114.09514
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2300 477.80526 -10153.294 0 -10005.172 869.97281
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2400 471.49741 -10149.165 0 -10002.999 689.65295
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2500 482.38958 -10152.956 0 -10003.413 352.08649
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2600 505.57503 -10159.507 0 -10002.777 -812.75272
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2700 498.41415 -10156.448 0 -10001.937 -458.03311
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2800 534.65278 -10166.893 0 -10001.149 169.20767
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2900 432.93717 -10134.759 0 -10000.546 -184.75627
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3000 548.46832 -10170.375 0 -10000.347 41.765546
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Loop time of 3.49376 on 1 procs for 3000 steps with 105 atoms
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Performance: 18.547 ns/day, 1.294 hours/ns, 858.673 timesteps/s, 90.161 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 | 2.8082 | 2.8082 | 2.8082 | 0.0 | 80.38
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Neigh | 0.15477 | 0.15477 | 0.15477 | 0.0 | 4.43
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Comm | 0.0097478 | 0.0097478 | 0.0097478 | 0.0 | 0.28
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Output | 0.00081006 | 0.00081006 | 0.00081006 | 0.0 | 0.02
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Modify | 0.51773 | 0.51773 | 0.51773 | 0.0 | 14.82
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Other | | 0.002538 | | | 0.07
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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: 643 ave 643 max 643 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 4237 ave 4237 max 4237 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4237
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Ave neighs/atom = 40.352381
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Neighbor list builds = 300
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Dangerous builds not checked
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Total wall time: 0:00:03
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