158 lines
6.9 KiB
Groff
158 lines
6.9 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 0.0572052 on 4 procs for 1000 steps with 800 atoms
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Performance: 7551766.969 tau/day, 17480.942 timesteps/s, 13.985 Matom-step/s
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98.7% 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 | 0.02589 | 0.026828 | 0.027637 | 0.4 | 46.90
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Neigh | 0.012765 | 0.013029 | 0.013318 | 0.2 | 22.78
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Comm | 0.010211 | 0.011293 | 0.012482 | 0.8 | 19.74
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Output | 0.00014897 | 0.00015955 | 0.00018866 | 0.0 | 0.28
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Modify | 0.0025569 | 0.0026675 | 0.0027959 | 0.2 | 4.66
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Other | | 0.003228 | | | 5.64
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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 cg
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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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Per MPI rank memory allocation (min/avg/max) = 4.175 | 4.175 | 4.175 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 3.3058424 -0.77076863 0 2.5309414 15.708171
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1050 3.3058424 -2.8318266 0 0.46988351 1.5980106
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1100 3.3058424 -2.8658339 0 0.43587618 1.7013061
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1150 3.3058424 -2.8788056 0 0.42290443 1.6855503
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1200 3.3058424 -2.8831122 0 0.41859789 1.6869035
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1250 3.3058424 -2.8877971 0 0.413913 1.7276622
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1300 3.3058424 -2.8887969 0 0.41291311 1.7424655
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1350 3.3058424 -2.8888255 0 0.4128846 1.741987
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1400 3.3058424 -2.888826 0 0.41288406 1.7425591
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1450 3.3058424 -2.8888261 0 0.41288392 1.7429221
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1500 3.3058424 -2.8888261 0 0.41288392 1.7429492
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1550 3.3058424 -2.8888261 0 0.41288392 1.7429552
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1600 3.3058424 -2.8888261 0 0.41288392 1.7429557
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1650 3.3058424 -2.8888261 0 0.41288392 1.7429557
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1652 3.3058424 -2.8888261 0 0.41288392 1.7429557
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Loop time of 0.0728828 on 4 procs for 652 steps with 800 atoms
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99.2% 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 -2.88882614666143 -2.88882614666143
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Force two-norm initial, final = 1950.9513 9.2917037e-07
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Force max component initial, final = 374.09844 1.7586322e-07
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Final line search alpha, max atom move = 1 1.7586322e-07
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Iterations, force evaluations = 652 1299
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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 | 0.044233 | 0.04451 | 0.044643 | 0.1 | 61.07
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Neigh | 0.0033751 | 0.0034632 | 0.0035196 | 0.1 | 4.75
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Comm | 0.0099763 | 0.010111 | 0.010384 | 0.2 | 13.87
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Output | 0.00013929 | 0.00015198 | 0.00018541 | 0.0 | 0.21
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Modify | 0.00058157 | 0.00060345 | 0.00062563 | 0.0 | 0.83
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Other | | 0.01404 | | | 19.27
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Nlocal: 200 ave 202 max 196 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Nghost: 172.5 ave 175 max 169 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Neighs: 1757 ave 1793 max 1721 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Total # of neighbors = 7028
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Ave neighs/atom = 8.785
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Neighbor list builds = 59
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Dangerous builds = 0
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Total wall time: 0:00:00
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