177 lines
8.5 KiB
Groff
177 lines
8.5 KiB
Groff
LAMMPS (22 Dec 2022)
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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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# 2d Lennard-Jones melt and subsequent energy minimization
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units lj
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dimension 2
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atom_style atomic
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lattice sq2 0.8442
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Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
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region box block 0 20 0 20 -0.1 0.1
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create_box 1 box
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Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 800 atoms
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using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
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create_atoms CPU = 0.000 seconds
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mass 1 1.0
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velocity all create 5.0 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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pair_modify shift yes
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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fix 2 all enforce2d
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#dump 1 all atom 100 dump.min
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#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 4
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#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 4
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thermo 100
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run 1000
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 22 22 1
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/2d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 5 -2.461717 0 2.532033 5.0190509
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100 3.2788864 -0.74311698 0 2.5316708 15.912832
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200 3.3041082 -0.77000277 0 2.5299752 15.602653
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300 3.3840228 -0.84859211 0 2.5312006 15.188203
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400 3.3916063 -0.85694601 0 2.5304208 15.383853
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500 3.3136053 -0.77935264 0 2.5301106 15.833296
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600 3.3888915 -0.85213737 0 2.532518 15.162759
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700 3.2123636 -0.67641846 0 2.5319297 16.31059
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800 3.3016408 -0.76570603 0 2.5318077 15.639259
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900 3.4621697 -0.92610292 0 2.5317391 14.773473
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1000 3.3058424 -0.77076863 0 2.5309414 15.708171
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Loop time of 0.0646371 on 4 procs for 1000 steps with 800 atoms
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Performance: 6683472.816 tau/day, 15471.002 timesteps/s, 12.377 Matom-step/s
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98.1% CPU use with 4 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 | 0.025847 | 0.029793 | 0.033603 | 2.0 | 46.09
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Neigh | 0.011493 | 0.012469 | 0.013579 | 0.8 | 19.29
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Comm | 0.010023 | 0.01505 | 0.020056 | 3.7 | 23.28
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Output | 0.00015319 | 0.00016313 | 0.00019165 | 0.0 | 0.25
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Modify | 0.0026351 | 0.0031524 | 0.003629 | 0.8 | 4.88
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Other | | 0.00401 | | | 6.20
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Nlocal: 200 ave 202 max 196 min
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Histogram: 1 0 0 0 0 0 0 0 2 1
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Nghost: 170.25 ave 174 max 167 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Neighs: 1934.75 ave 1972 max 1873 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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Total # of neighbors = 7739
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Ave neighs/atom = 9.67375
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Neighbor list builds = 203
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Dangerous builds = 0
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neigh_modify delay 0 every 1 check yes
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#dump_modify 1 every 25
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thermo 50
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min_style fire
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min_modify abcfire yes
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minimize 0.0 1.0e-6 10000 10000
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Parameters for fire:
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dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
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0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes yes
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Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 0 -0.77076863 0 -0.77076863 12.920868
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1050 0.26465055 -2.744684 0 -2.4803643 -0.39570248
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1100 0.0053281611 -2.8502722 0 -2.8449507 -1.1606738
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1150 0.002637222 -2.8654223 0 -2.8627883 -1.1411703
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1200 0.0015789154 -2.8746856 0 -2.8731087 -1.1937385
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1250 0.0023766806 -2.8834318 0 -2.881058 -1.2198605
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1300 0.0015336981 -2.8866039 0 -2.8850721 -1.2109933
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1350 0.00015176903 -2.8875392 0 -2.8873876 -1.1828491
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1400 5.4773086e-05 -2.8889487 0 -2.888894 -1.1862371
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1450 0.00053301301 -2.8902054 0 -2.8896731 -1.1853663
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1500 0.00043943501 -2.8918542 0 -2.8914153 -1.1866339
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1550 0.00017475417 -2.8932154 0 -2.8930409 -1.1558527
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1600 0.00024353417 -2.894443 0 -2.8941998 -1.1136613
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1650 0.00017834227 -2.8949055 0 -2.8947274 -1.1195939
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1700 3.5296972e-05 -2.8958079 0 -2.8957726 -1.1083821
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1750 1.6993885e-05 -2.8958857 0 -2.8958688 -1.0943023
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1800 2.5238245e-05 -2.8959335 0 -2.8959083 -1.0709636
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1850 1.7799055e-05 -2.895965 0 -2.8959472 -1.0446985
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1900 1.4910361e-06 -2.8959814 0 -2.8959799 -1.0288082
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1950 1.124192e-07 -2.8959821 0 -2.8959819 -1.0288506
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2000 1.6398923e-08 -2.8959823 0 -2.8959823 -1.0291257
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2050 2.976319e-09 -2.8959823 0 -2.8959823 -1.029309
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2100 3.5339898e-10 -2.8959823 0 -2.8959823 -1.0293985
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2150 2.3914385e-11 -2.8959823 0 -2.8959823 -1.0294339
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2200 1.1908291e-11 -2.8959823 0 -2.8959823 -1.0294308
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2250 3.0756423e-13 -2.8959823 0 -2.8959823 -1.029421
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2300 8.3597611e-14 -2.8959823 0 -2.8959823 -1.0294217
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2350 6.469418e-14 -2.8959823 0 -2.8959823 -1.0294225
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2400 2.4505141e-14 -2.8959823 0 -2.8959823 -1.0294232
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2447 5.0725805e-19 -2.8959823 0 -2.8959823 -1.0294236
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Loop time of 0.0812611 on 4 procs for 1447 steps with 800 atoms
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99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = force tolerance
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Energy initial, next-to-last, final =
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-0.770768629298115 -2.89598229843579 -2.89598229843579
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Force two-norm initial, final = 1950.9513 3.023984e-07
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Force max component initial, final = 374.09844 6.9177905e-08
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 1447 1447
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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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Pair | 0.047767 | 0.049063 | 0.050108 | 0.4 | 60.38
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Neigh | 0.0029093 | 0.0030447 | 0.0031084 | 0.1 | 3.75
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Comm | 0.009965 | 0.011049 | 0.012354 | 0.9 | 13.60
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Output | 0.00027427 | 0.00029437 | 0.00034693 | 0.0 | 0.36
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Modify | 0.00057328 | 0.00059286 | 0.00061004 | 0.0 | 0.73
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Other | | 0.01722 | | | 21.19
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Nlocal: 200 ave 204 max 196 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Nghost: 170.75 ave 175 max 167 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Neighs: 1751 ave 1813 max 1655 min
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Histogram: 1 0 0 0 0 1 0 0 0 2
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Total # of neighbors = 7004
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Ave neighs/atom = 8.755
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Neighbor list builds = 60
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Dangerous builds = 0
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Total wall time: 0:00:00
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