172 lines
8.1 KiB
Groff
172 lines
8.1 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 0.0691115 on 4 procs for 1000 steps with 800 atoms
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Performance: 6250771.625 tau/day, 14469.379 timesteps/s, 11.576 Matom-step/s
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98.8% 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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Pair | 0.025598 | 0.031066 | 0.036496 | 2.9 | 44.95
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Neigh | 0.011382 | 0.012956 | 0.014628 | 1.3 | 18.75
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Comm | 0.0099085 | 0.017098 | 0.024247 | 5.2 | 24.74
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Output | 0.00018622 | 0.00019816 | 0.00023324 | 0.0 | 0.29
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Modify | 0.0025323 | 0.0033153 | 0.0040692 | 1.3 | 4.80
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Other | | 0.004478 | | | 6.48
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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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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 no
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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 0.029425801 -2.7837995 0 -2.7544105 -0.91265035
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1100 0.0035231449 -2.8528488 0 -2.84933 -1.1511849
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1150 0.0031637051 -2.8711955 0 -2.8680357 -1.16075
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1200 0.0012062148 -2.8824506 0 -2.8812459 -1.1837055
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1250 0.00035356707 -2.8859829 0 -2.8856297 -1.1775341
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1300 0.00075859043 -2.888723 0 -2.8879654 -1.1849014
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1350 4.8687662e-06 -2.8908226 0 -2.8908178 -1.1693525
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1400 0.00083755794 -2.892401 0 -2.8915645 -1.1349122
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1450 3.4684e-05 -2.8932582 0 -2.8932235 -1.1139077
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1500 4.9563651e-06 -2.8933195 0 -2.8933145 -1.1150973
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1550 3.149967e-06 -2.8933273 0 -2.8933242 -1.1146925
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1600 0.00044803885 -2.8938475 0 -2.8934 -1.1217053
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1650 3.5249002e-05 -2.8957503 0 -2.8957151 -1.1217117
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1700 6.0429509e-06 -2.8958584 0 -2.8958524 -1.1158903
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1750 1.0624612e-06 -2.8958725 0 -2.8958714 -1.1160435
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1800 5.1701135e-07 -2.8958755 0 -2.895875 -1.1156156
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1850 1.3227948e-07 -2.8958763 0 -2.8958762 -1.1146969
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1900 1.6268711e-10 -2.8958764 0 -2.8958764 -1.1147189
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1950 6.0017809e-10 -2.8958764 0 -2.8958764 -1.1146955
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2000 3.5144916e-10 -2.8958764 0 -2.8958764 -1.1146714
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2050 6.4922437e-11 -2.8958764 0 -2.8958764 -1.1146551
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2100 2.7664729e-15 -2.8958764 0 -2.8958764 -1.114652
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2150 7.9879731e-15 -2.8958764 0 -2.8958764 -1.1146519
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2200 2.7566143e-15 -2.8958764 0 -2.8958764 -1.1146519
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2228 7.9819661e-16 -2.8958764 0 -2.8958764 -1.1146519
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Loop time of 0.069063 on 4 procs for 1228 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 -2.89587639446263 -2.89587639446264
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Force two-norm initial, final = 1950.9513 8.4961194e-07
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Force max component initial, final = 374.09844 4.831453e-07
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 1228 1240
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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 | 0.039436 | 0.04106 | 0.0428 | 0.6 | 59.45
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Neigh | 0.0025317 | 0.0026358 | 0.002716 | 0.1 | 3.82
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Comm | 0.0078136 | 0.0096314 | 0.011236 | 1.3 | 13.95
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Output | 0.00023011 | 0.00024467 | 0.0002818 | 0.0 | 0.35
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Modify | 0.00047355 | 0.00049452 | 0.0005093 | 0.0 | 0.72
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Other | | 0.015 | | | 21.71
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Nlocal: 200 ave 203 max 197 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Nghost: 174.25 ave 181 max 172 min
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Histogram: 3 0 0 0 0 0 0 0 0 1
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Neighs: 1755 ave 1789 max 1706 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Total # of neighbors = 7020
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Ave neighs/atom = 8.775
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Neighbor list builds = 55
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Dangerous builds = 0
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Total wall time: 0:00:00
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