185 lines
9.1 KiB
Groff
185 lines
9.1 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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1 by 1 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) = 3.057 | 3.057 | 3.057 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 3.3136052 -0.77935263 0 2.5301106 15.833296
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600 3.3888915 -0.85213743 0 2.532518 15.162759
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700 3.2123675 -0.67642318 0 2.5319289 16.310565
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800 3.3016275 -0.76569171 0 2.5318087 15.639335
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900 3.4639203 -0.92788002 0 2.5317104 14.765912
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1000 3.3256788 -0.79078181 0 2.5307399 15.599298
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Loop time of 0.172395 on 1 procs for 1000 steps with 800 atoms
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Performance: 2505867.602 tau/day, 5800.619 timesteps/s, 4.640 Matom-step/s
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99.5% 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 | 0.10815 | 0.10815 | 0.10815 | 0.0 | 62.73
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Neigh | 0.043896 | 0.043896 | 0.043896 | 0.0 | 25.46
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Comm | 0.0042721 | 0.0042721 | 0.0042721 | 0.0 | 2.48
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Output | 0.00019556 | 0.00019556 | 0.00019556 | 0.0 | 0.11
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Modify | 0.01115 | 0.01115 | 0.01115 | 0.0 | 6.47
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Other | | 0.004733 | | | 2.75
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 317 ave 317 max 317 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7743 ave 7743 max 7743 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7743
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Ave neighs/atom = 9.67875
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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) = 3.058 | 3.058 | 3.058 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 0 -0.79078181 0 -0.79078181 12.79527
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1050 0.12885089 -2.7547333 0 -2.6260434 -0.58657679
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1100 0.0044947397 -2.8504318 0 -2.8459427 -1.2040521
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1150 0.0044070292 -2.8704731 0 -2.8660716 -1.2070053
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1200 0.0018575641 -2.8735121 0 -2.8716568 -1.176698
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1250 0.00043325425 -2.8771925 0 -2.8767598 -1.1479657
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1300 6.6459477e-05 -2.8830961 0 -2.8830298 -1.196604
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1350 0.00029493246 -2.8852691 0 -2.8849745 -1.183988
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1400 0.001410743 -2.8886472 0 -2.8872382 -1.200871
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1450 9.8502921e-06 -2.8923193 0 -2.8923095 -1.2101838
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1500 0.00015211361 -2.8946314 0 -2.8944795 -1.1844716
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1550 2.722907e-05 -2.8951035 0 -2.8950763 -1.1701906
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1600 0.00027733288 -2.8956015 0 -2.8953245 -1.1535079
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1650 0.0001195085 -2.8981244 0 -2.898005 -1.1359629
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1700 2.0103475e-05 -2.8982624 0 -2.8982423 -1.1362676
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1750 0.00079146951 -2.8991642 0 -2.8983737 -1.1359948
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1800 0.0019154863 -2.9025223 0 -2.9006092 -1.1169731
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1850 0.00015395092 -2.9043595 0 -2.9042057 -1.0788583
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1900 0.00017877373 -2.9050129 0 -2.9048344 -1.0432252
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1950 0.00028411566 -2.9055674 0 -2.9052836 -1.0029649
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2000 0.00044479686 -2.9080586 0 -2.9076144 -0.96177333
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2050 0.00083795436 -2.9094208 0 -2.9085839 -0.96875774
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2100 0.00043765617 -2.9172911 0 -2.916854 -0.90701384
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2150 4.2261885e-05 -2.9177659 0 -2.9177237 -0.89185106
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2200 0.00024876531 -2.9183406 0 -2.9180922 -0.89480457
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2250 0.00071145644 -2.9198824 0 -2.9191718 -0.95960849
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2300 0.00010242734 -2.9203034 0 -2.9202011 -0.96557939
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2350 2.4600984e-06 -2.920387 0 -2.9203845 -0.96625826
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2400 1.9723449e-06 -2.9203927 0 -2.9203907 -0.96776227
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2450 3.4251396e-08 -2.9203987 0 -2.9203986 -0.96756588
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2500 2.6451041e-08 -2.9203988 0 -2.9203988 -0.96730501
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2550 4.8132463e-09 -2.9203989 0 -2.9203989 -0.96720532
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2600 1.22054e-09 -2.9203989 0 -2.9203989 -0.96716284
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2650 3.5692848e-12 -2.9203989 0 -2.9203989 -0.96713932
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2700 2.0969481e-13 -2.9203989 0 -2.9203989 -0.96713931
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2750 2.3064673e-13 -2.9203989 0 -2.9203989 -0.96713921
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2800 3.3134873e-14 -2.9203989 0 -2.9203989 -0.96713919
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2841 1.8979149e-15 -2.9203989 0 -2.9203989 -0.96713921
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Loop time of 0.318089 on 1 procs for 1841 steps with 800 atoms
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99.7% CPU use with 1 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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-0.790781812776473 -2.9203988786978 -2.9203988786978
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Force two-norm initial, final = 1905.4669 9.9422701e-07
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Force max component initial, final = 343.39191 4.0821752e-07
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 1841 1841
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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 | 0.24724 | 0.24724 | 0.24724 | 0.0 | 77.73
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Neigh | 0.017629 | 0.017629 | 0.017629 | 0.0 | 5.54
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Comm | 0.0045236 | 0.0045236 | 0.0045236 | 0.0 | 1.42
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Output | 0.00039961 | 0.00039961 | 0.00039961 | 0.0 | 0.13
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Modify | 0.0032022 | 0.0032022 | 0.0032022 | 0.0 | 1.01
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Other | | 0.0451 | | | 14.18
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 322 ave 322 max 322 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 6980 ave 6980 max 6980 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 6980
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Ave neighs/atom = 8.725
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Neighbor list builds = 88
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Dangerous builds = 0
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Total wall time: 0:00:00
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