update examples. add abcfire variants
This commit is contained in:
Axel Kohlmeyer
46
examples/fire/in.abcfire
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46
examples/fire/in.abcfire
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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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region box block 0 20 0 20 -0.1 0.1
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create_box 1 box
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create_atoms 1 box
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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 &
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# 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 &
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# 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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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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46
examples/fire/in.abcfire_mod
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46
examples/fire/in.abcfire_mod
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@ -0,0 +1,46 @@
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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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region box block 0 20 0 20 -0.1 0.1
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create_box 1 box
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create_atoms 1 box
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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 &
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# 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 &
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# 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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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 alpha0 0.10 integrator verlet abcfire yes
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minimize 0.0 1.0e-6 10000 10000
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@ -1,172 +0,0 @@
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LAMMPS (09 Jan 2020)
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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 = 1.53919 1.53919 1.53919
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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 -0.153919) to (30.7838 30.7838 0.153919)
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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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create_atoms CPU = 0.00032 secs
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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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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/newton
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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 0.148541 on 1 procs for 1000 steps with 800 atoms
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Performance: 2908287.947 tau/day, 6732.148 timesteps/s
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99.2% CPU use with 1 MPI tasks x no 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 | 0.090497 | 0.090497 | 0.090497 | 0.0 | 60.92
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Neigh | 0.041085 | 0.041085 | 0.041085 | 0.0 | 27.66
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Comm | 0.003431 | 0.003431 | 0.003431 | 0.0 | 2.31
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Output | 0.000188 | 0.000188 | 0.000188 | 0.0 | 0.13
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Modify | 0.009931 | 0.009931 | 0.009931 | 0.0 | 6.69
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Other | | 0.003409 | | | 2.29
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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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minimize 0.0 1.0e-6 10000 10000
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Parameters for fire:
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dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback relaxbox relaxbox_mod relaxbox_rate ptol
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0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit 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 0.026844171 -2.7795211 0 -2.7527105 -0.87603277
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1100 0.0034822073 -2.8529023 0 -2.8494245 -1.2124257
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1150 0.00086547466 -2.868953 0 -2.8680886 -1.2359795
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1200 0.00097619081 -2.8772187 0 -2.8762437 -1.286455
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1250 0.0010932112 -2.8815244 0 -2.8804326 -1.3030012
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1300 0.00011570361 -2.8827401 0 -2.8826246 -1.3040874
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1350 0.00013328904 -2.8829838 0 -2.8828506 -1.2996017
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1400 0.00018991693 -2.8844011 0 -2.8842114 -1.2697602
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1450 0.0017139171 -2.8880702 0 -2.8863584 -1.2367621
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1500 0.00015838581 -2.891362 0 -2.8912038 -1.1688764
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1550 3.671122e-05 -2.8920253 0 -2.8919886 -1.1669644
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1600 8.5025973e-05 -2.8924697 0 -2.8923848 -1.1565595
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1650 0.00031059668 -2.8932768 0 -2.8929666 -1.1412709
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1700 8.5903751e-05 -2.8936767 0 -2.8935909 -1.1287456
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1750 5.1139269e-08 -2.8937466 0 -2.8937466 -1.1280269
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1800 1.1671203e-07 -2.893751 0 -2.8937509 -1.1269919
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1850 1.6442171e-07 -2.8937533 0 -2.8937532 -1.1269835
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1900 2.7880101e-06 -2.8937574 0 -2.8937546 -1.128914
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1950 9.7931277e-05 -2.8948559 0 -2.894758 -1.1298435
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2000 8.8954569e-06 -2.8948879 0 -2.894879 -1.1291332
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2050 1.3956548e-06 -2.8949028 0 -2.8949014 -1.1286287
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2100 4.250297e-07 -2.8949058 0 -2.8949054 -1.1286873
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2150 7.8744547e-08 -2.8949064 0 -2.8949063 -1.128789
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2200 6.1147167e-10 -2.8949064 0 -2.8949064 -1.1288611
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2250 3.0004658e-10 -2.8949064 0 -2.8949064 -1.1288707
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2300 1.2118076e-10 -2.8949064 0 -2.8949064 -1.1288784
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2350 9.1550426e-12 -2.8949064 0 -2.8949064 -1.128882
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2400 2.7467472e-14 -2.8949064 0 -2.8949064 -1.1288819
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2450 1.8628857e-14 -2.8949064 0 -2.8949064 -1.1288818
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2500 6.6730826e-15 -2.8949064 0 -2.8949064 -1.1288818
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2532 1.4818811e-15 -2.8949064 0 -2.8949064 -1.1288817
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Loop time of 0.281178 on 1 procs for 1532 steps with 800 atoms
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98.4% CPU use with 1 MPI tasks x no 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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-0.790781812776 -2.89490640353 -2.89490640353
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Force two-norm initial, final = 1905.47 9.86158e-07
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Force max component initial, final = 343.392 6.07974e-07
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 1532 1532
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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 | 0.23639 | 0.23639 | 0.23639 | 0.0 | 84.07
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Neigh | 0.011136 | 0.011136 | 0.011136 | 0.0 | 3.96
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Comm | 0.003118 | 0.003118 | 0.003118 | 0.0 | 1.11
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Output | 0.000591 | 0.000591 | 0.000591 | 0.0 | 0.21
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Modify | 0.004883 | 0.004883 | 0.004883 | 0.0 | 1.74
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Other | | 0.02506 | | | 8.91
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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: 327 ave 327 max 327 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7012 ave 7012 max 7012 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7012
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Ave neighs/atom = 8.765
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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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@ -1,161 +0,0 @@
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LAMMPS (09 Jan 2020)
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|
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# 2d Lennard-Jones melt and subsequent energy minimization
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|
||||||
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|
||||||
units lj
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|
||||||
dimension 2
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|
||||||
atom_style atomic
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|
||||||
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|
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lattice sq2 0.8442
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|
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Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
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|
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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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|
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Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
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|
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1 by 1 by 1 MPI processor grid
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|
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create_atoms 1 box
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|
||||||
Created 800 atoms
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|
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create_atoms CPU = 0.000379 secs
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|
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mass 1 1.0
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|
||||||
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|
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velocity all create 5.0 87287 loop geom
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|
||||||
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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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|
||||||
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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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|
||||||
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|
||||||
#dump 1 all atom 100 dump.min
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|
||||||
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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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|
||||||
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|
||||||
run 1000
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|
||||||
Neighbor list info ...
|
|
||||||
update every 1 steps, delay 0 steps, check yes
|
|
||||||
max neighbors/atom: 2000, page size: 100000
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|
||||||
master list distance cutoff = 2.8
|
|
||||||
ghost atom cutoff = 2.8
|
|
||||||
binsize = 1.4, bins = 22 22 1
|
|
||||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
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|
||||||
(1) pair lj/cut, perpetual
|
|
||||||
attributes: half, newton on
|
|
||||||
pair build: half/bin/atomonly/newton
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|
||||||
stencil: half/bin/2d/newton
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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
|
|
||||||
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 0.15409 on 1 procs for 1000 steps with 800 atoms
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|
||||||
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|
||||||
Performance: 2803556.363 tau/day, 6489.714 timesteps/s
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|
||||||
97.5% CPU use with 1 MPI tasks x no OpenMP threads
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|
||||||
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|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
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|
||||||
Pair | 0.094416 | 0.094416 | 0.094416 | 0.0 | 61.27
|
|
||||||
Neigh | 0.041223 | 0.041223 | 0.041223 | 0.0 | 26.75
|
|
||||||
Comm | 0.003956 | 0.003956 | 0.003956 | 0.0 | 2.57
|
|
||||||
Output | 0.000253 | 0.000253 | 0.000253 | 0.0 | 0.16
|
|
||||||
Modify | 0.010146 | 0.010146 | 0.010146 | 0.0 | 6.58
|
|
||||||
Other | | 0.004096 | | | 2.66
|
|
||||||
|
|
||||||
Nlocal: 800 ave 800 max 800 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 317 ave 317 max 317 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 7743 ave 7743 max 7743 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 7743
|
|
||||||
Ave neighs/atom = 9.67875
|
|
||||||
Neighbor list builds = 203
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
#dump_modify 1 every 25
|
|
||||||
|
|
||||||
thermo 50
|
|
||||||
min_style fire
|
|
||||||
min_modify alpha0 0.10 integrator verlet
|
|
||||||
minimize 0.0 1.0e-6 10000 10000
|
|
||||||
Parameters for fire:
|
|
||||||
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback relaxbox relaxbox_mod relaxbox_rate ptol
|
|
||||||
0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
1000 0 -0.79078181 0 -0.79078181 12.79527
|
|
||||||
1050 0.078268931 -2.7183168 0 -2.6401457 -0.41989487
|
|
||||||
1100 0.004111801 -2.8430419 0 -2.8389353 -1.3043522
|
|
||||||
1150 0.005000915 -2.8768555 0 -2.8718608 -1.2706615
|
|
||||||
1200 0.00221302 -2.8879134 0 -2.8857032 -1.2778479
|
|
||||||
1250 0.00043036592 -2.8939906 0 -2.8935608 -1.268974
|
|
||||||
1300 0.0014677683 -2.8992098 0 -2.8977439 -1.2905094
|
|
||||||
1350 0.00093281043 -2.9019313 0 -2.9009996 -1.2653586
|
|
||||||
1400 0.0005425017 -2.9060403 0 -2.9054984 -1.2368252
|
|
||||||
1450 6.0662419e-05 -2.9065294 0 -2.9064688 -1.2376477
|
|
||||||
1500 3.8768552e-05 -2.9066587 0 -2.9066199 -1.2235528
|
|
||||||
1550 4.8205498e-06 -2.9066767 0 -2.9066719 -1.2267388
|
|
||||||
1600 3.7010898e-07 -2.9066803 0 -2.90668 -1.2280952
|
|
||||||
1650 9.3344403e-09 -2.9066807 0 -2.9066806 -1.22862
|
|
||||||
1700 3.595307e-09 -2.9066807 0 -2.9066807 -1.2285492
|
|
||||||
1750 2.7152688e-11 -2.9066807 0 -2.9066807 -1.2285418
|
|
||||||
1800 2.9643465e-12 -2.9066807 0 -2.9066807 -1.2285402
|
|
||||||
1850 8.8599324e-15 -2.9066807 0 -2.9066807 -1.2285389
|
|
||||||
1900 8.1537037e-15 -2.9066807 0 -2.9066807 -1.2285389
|
|
||||||
1919 1.8744314e-15 -2.9066807 0 -2.9066807 -1.2285389
|
|
||||||
Loop time of 0.172896 on 1 procs for 919 steps with 800 atoms
|
|
||||||
|
|
||||||
98.8% CPU use with 1 MPI tasks x no OpenMP threads
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = force tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-0.790781812776 -2.90668068533 -2.90668068533
|
|
||||||
Force two-norm initial, final = 1905.47 9.38529e-07
|
|
||||||
Force max component initial, final = 343.392 2.3828e-07
|
|
||||||
Final line search alpha, max atom move = 0 0
|
|
||||||
Iterations, force evaluations = 919 919
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 0.14136 | 0.14136 | 0.14136 | 0.0 | 81.76
|
|
||||||
Neigh | 0.009759 | 0.009759 | 0.009759 | 0.0 | 5.64
|
|
||||||
Comm | 0.001941 | 0.001941 | 0.001941 | 0.0 | 1.12
|
|
||||||
Output | 0.000313 | 0.000313 | 0.000313 | 0.0 | 0.18
|
|
||||||
Modify | 0.002814 | 0.002814 | 0.002814 | 0.0 | 1.63
|
|
||||||
Other | | 0.01671 | | | 9.66
|
|
||||||
|
|
||||||
Nlocal: 800 ave 800 max 800 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 320 ave 320 max 320 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 7003 ave 7003 max 7003 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 7003
|
|
||||||
Ave neighs/atom = 8.75375
|
|
||||||
Neighbor list builds = 51
|
|
||||||
Dangerous builds = 0
|
|
||||||
Total wall time: 0:00:00
|
|
||||||
184
examples/fire/log.10Jan22.abcfire.g++.1
Normal file
184
examples/fire/log.10Jan22.abcfire.g++.1
Normal file
@ -0,0 +1,184 @@
|
|||||||
|
LAMMPS (22 Dec 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||||
|
region box block 0 20 0 20 -0.1 0.1
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 800 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 5.0 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_modify shift yes
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.min
|
||||||
|
|
||||||
|
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 2 pad 4
|
||||||
|
|
||||||
|
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 3 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 22 22 1
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/2d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 5 -2.461717 0 2.532033 5.0190509
|
||||||
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||||
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||||
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||||
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||||
|
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||||
|
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||||
|
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||||
|
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||||
|
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||||
|
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||||
|
Loop time of 0.172395 on 1 procs for 1000 steps with 800 atoms
|
||||||
|
|
||||||
|
Performance: 2505867.602 tau/day, 5800.619 timesteps/s, 4.640 Matom-step/s
|
||||||
|
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.10815 | 0.10815 | 0.10815 | 0.0 | 62.73
|
||||||
|
Neigh | 0.043896 | 0.043896 | 0.043896 | 0.0 | 25.46
|
||||||
|
Comm | 0.0042721 | 0.0042721 | 0.0042721 | 0.0 | 2.48
|
||||||
|
Output | 0.00019556 | 0.00019556 | 0.00019556 | 0.0 | 0.11
|
||||||
|
Modify | 0.01115 | 0.01115 | 0.01115 | 0.0 | 6.47
|
||||||
|
Other | | 0.004733 | | | 2.75
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 317 ave 317 max 317 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7743 ave 7743 max 7743 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7743
|
||||||
|
Ave neighs/atom = 9.67875
|
||||||
|
Neighbor list builds = 203
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
#dump_modify 1 every 25
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
min_style fire
|
||||||
|
min_modify abcfire yes
|
||||||
|
minimize 0.0 1.0e-6 10000 10000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Parameters for fire:
|
||||||
|
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||||
|
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes yes
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
1000 0 -0.79078181 0 -0.79078181 12.79527
|
||||||
|
1050 0.12885089 -2.7547333 0 -2.6260434 -0.58657679
|
||||||
|
1100 0.0044947397 -2.8504318 0 -2.8459427 -1.2040521
|
||||||
|
1150 0.0044070292 -2.8704731 0 -2.8660716 -1.2070053
|
||||||
|
1200 0.0018575641 -2.8735121 0 -2.8716568 -1.176698
|
||||||
|
1250 0.00043325425 -2.8771925 0 -2.8767598 -1.1479657
|
||||||
|
1300 6.6459477e-05 -2.8830961 0 -2.8830298 -1.196604
|
||||||
|
1350 0.00029493246 -2.8852691 0 -2.8849745 -1.183988
|
||||||
|
1400 0.001410743 -2.8886472 0 -2.8872382 -1.200871
|
||||||
|
1450 9.8502921e-06 -2.8923193 0 -2.8923095 -1.2101838
|
||||||
|
1500 0.00015211361 -2.8946314 0 -2.8944795 -1.1844716
|
||||||
|
1550 2.722907e-05 -2.8951035 0 -2.8950763 -1.1701906
|
||||||
|
1600 0.00027733288 -2.8956015 0 -2.8953245 -1.1535079
|
||||||
|
1650 0.0001195085 -2.8981244 0 -2.898005 -1.1359629
|
||||||
|
1700 2.0103475e-05 -2.8982624 0 -2.8982423 -1.1362676
|
||||||
|
1750 0.00079146951 -2.8991642 0 -2.8983737 -1.1359948
|
||||||
|
1800 0.0019154863 -2.9025223 0 -2.9006092 -1.1169731
|
||||||
|
1850 0.00015395092 -2.9043595 0 -2.9042057 -1.0788583
|
||||||
|
1900 0.00017877373 -2.9050129 0 -2.9048344 -1.0432252
|
||||||
|
1950 0.00028411566 -2.9055674 0 -2.9052836 -1.0029649
|
||||||
|
2000 0.00044479686 -2.9080586 0 -2.9076144 -0.96177333
|
||||||
|
2050 0.00083795436 -2.9094208 0 -2.9085839 -0.96875774
|
||||||
|
2100 0.00043765617 -2.9172911 0 -2.916854 -0.90701384
|
||||||
|
2150 4.2261885e-05 -2.9177659 0 -2.9177237 -0.89185106
|
||||||
|
2200 0.00024876531 -2.9183406 0 -2.9180922 -0.89480457
|
||||||
|
2250 0.00071145644 -2.9198824 0 -2.9191718 -0.95960849
|
||||||
|
2300 0.00010242734 -2.9203034 0 -2.9202011 -0.96557939
|
||||||
|
2350 2.4600984e-06 -2.920387 0 -2.9203845 -0.96625826
|
||||||
|
2400 1.9723449e-06 -2.9203927 0 -2.9203907 -0.96776227
|
||||||
|
2450 3.4251396e-08 -2.9203987 0 -2.9203986 -0.96756588
|
||||||
|
2500 2.6451041e-08 -2.9203988 0 -2.9203988 -0.96730501
|
||||||
|
2550 4.8132463e-09 -2.9203989 0 -2.9203989 -0.96720532
|
||||||
|
2600 1.22054e-09 -2.9203989 0 -2.9203989 -0.96716284
|
||||||
|
2650 3.5692848e-12 -2.9203989 0 -2.9203989 -0.96713932
|
||||||
|
2700 2.0969481e-13 -2.9203989 0 -2.9203989 -0.96713931
|
||||||
|
2750 2.3064673e-13 -2.9203989 0 -2.9203989 -0.96713921
|
||||||
|
2800 3.3134873e-14 -2.9203989 0 -2.9203989 -0.96713919
|
||||||
|
2841 1.8979149e-15 -2.9203989 0 -2.9203989 -0.96713921
|
||||||
|
Loop time of 0.318089 on 1 procs for 1841 steps with 800 atoms
|
||||||
|
|
||||||
|
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = force tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.790781812776473 -2.9203988786978 -2.9203988786978
|
||||||
|
Force two-norm initial, final = 1905.4669 9.9422701e-07
|
||||||
|
Force max component initial, final = 343.39191 4.0821752e-07
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1841 1841
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.24724 | 0.24724 | 0.24724 | 0.0 | 77.73
|
||||||
|
Neigh | 0.017629 | 0.017629 | 0.017629 | 0.0 | 5.54
|
||||||
|
Comm | 0.0045236 | 0.0045236 | 0.0045236 | 0.0 | 1.42
|
||||||
|
Output | 0.00039961 | 0.00039961 | 0.00039961 | 0.0 | 0.13
|
||||||
|
Modify | 0.0032022 | 0.0032022 | 0.0032022 | 0.0 | 1.01
|
||||||
|
Other | | 0.0451 | | | 14.18
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 322 ave 322 max 322 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 6980 ave 6980 max 6980 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 6980
|
||||||
|
Ave neighs/atom = 8.725
|
||||||
|
Neighbor list builds = 88
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:00
|
||||||
176
examples/fire/log.10Jan22.abcfire.g++.4
Normal file
176
examples/fire/log.10Jan22.abcfire.g++.4
Normal file
@ -0,0 +1,176 @@
|
|||||||
|
LAMMPS (22 Dec 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||||
|
region box block 0 20 0 20 -0.1 0.1
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 800 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 5.0 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_modify shift yes
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.min
|
||||||
|
|
||||||
|
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 2 pad 4
|
||||||
|
|
||||||
|
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 3 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 22 22 1
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/2d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 5 -2.461717 0 2.532033 5.0190509
|
||||||
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||||
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||||
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||||
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||||
|
500 3.3136053 -0.77935264 0 2.5301106 15.833296
|
||||||
|
600 3.3888915 -0.85213737 0 2.532518 15.162759
|
||||||
|
700 3.2123636 -0.67641846 0 2.5319297 16.31059
|
||||||
|
800 3.3016408 -0.76570603 0 2.5318077 15.639259
|
||||||
|
900 3.4621697 -0.92610292 0 2.5317391 14.773473
|
||||||
|
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
|
||||||
|
Loop time of 0.0646371 on 4 procs for 1000 steps with 800 atoms
|
||||||
|
|
||||||
|
Performance: 6683472.816 tau/day, 15471.002 timesteps/s, 12.377 Matom-step/s
|
||||||
|
98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.025847 | 0.029793 | 0.033603 | 2.0 | 46.09
|
||||||
|
Neigh | 0.011493 | 0.012469 | 0.013579 | 0.8 | 19.29
|
||||||
|
Comm | 0.010023 | 0.01505 | 0.020056 | 3.7 | 23.28
|
||||||
|
Output | 0.00015319 | 0.00016313 | 0.00019165 | 0.0 | 0.25
|
||||||
|
Modify | 0.0026351 | 0.0031524 | 0.003629 | 0.8 | 4.88
|
||||||
|
Other | | 0.00401 | | | 6.20
|
||||||
|
|
||||||
|
Nlocal: 200 ave 202 max 196 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||||
|
Nghost: 170.25 ave 174 max 167 min
|
||||||
|
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||||
|
Neighs: 1934.75 ave 1972 max 1873 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 7739
|
||||||
|
Ave neighs/atom = 9.67375
|
||||||
|
Neighbor list builds = 203
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
#dump_modify 1 every 25
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
min_style fire
|
||||||
|
min_modify abcfire yes
|
||||||
|
minimize 0.0 1.0e-6 10000 10000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Parameters for fire:
|
||||||
|
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||||
|
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes yes
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
1000 0 -0.77076863 0 -0.77076863 12.920868
|
||||||
|
1050 0.26465055 -2.744684 0 -2.4803643 -0.39570248
|
||||||
|
1100 0.0053281611 -2.8502722 0 -2.8449507 -1.1606738
|
||||||
|
1150 0.002637222 -2.8654223 0 -2.8627883 -1.1411703
|
||||||
|
1200 0.0015789154 -2.8746856 0 -2.8731087 -1.1937385
|
||||||
|
1250 0.0023766806 -2.8834318 0 -2.881058 -1.2198605
|
||||||
|
1300 0.0015336981 -2.8866039 0 -2.8850721 -1.2109933
|
||||||
|
1350 0.00015176903 -2.8875392 0 -2.8873876 -1.1828491
|
||||||
|
1400 5.4773086e-05 -2.8889487 0 -2.888894 -1.1862371
|
||||||
|
1450 0.00053301301 -2.8902054 0 -2.8896731 -1.1853663
|
||||||
|
1500 0.00043943501 -2.8918542 0 -2.8914153 -1.1866339
|
||||||
|
1550 0.00017475417 -2.8932154 0 -2.8930409 -1.1558527
|
||||||
|
1600 0.00024353417 -2.894443 0 -2.8941998 -1.1136613
|
||||||
|
1650 0.00017834227 -2.8949055 0 -2.8947274 -1.1195939
|
||||||
|
1700 3.5296972e-05 -2.8958079 0 -2.8957726 -1.1083821
|
||||||
|
1750 1.6993885e-05 -2.8958857 0 -2.8958688 -1.0943023
|
||||||
|
1800 2.5238245e-05 -2.8959335 0 -2.8959083 -1.0709636
|
||||||
|
1850 1.7799055e-05 -2.895965 0 -2.8959472 -1.0446985
|
||||||
|
1900 1.4910361e-06 -2.8959814 0 -2.8959799 -1.0288082
|
||||||
|
1950 1.124192e-07 -2.8959821 0 -2.8959819 -1.0288506
|
||||||
|
2000 1.6398923e-08 -2.8959823 0 -2.8959823 -1.0291257
|
||||||
|
2050 2.976319e-09 -2.8959823 0 -2.8959823 -1.029309
|
||||||
|
2100 3.5339898e-10 -2.8959823 0 -2.8959823 -1.0293985
|
||||||
|
2150 2.3914385e-11 -2.8959823 0 -2.8959823 -1.0294339
|
||||||
|
2200 1.1908291e-11 -2.8959823 0 -2.8959823 -1.0294308
|
||||||
|
2250 3.0756423e-13 -2.8959823 0 -2.8959823 -1.029421
|
||||||
|
2300 8.3597611e-14 -2.8959823 0 -2.8959823 -1.0294217
|
||||||
|
2350 6.469418e-14 -2.8959823 0 -2.8959823 -1.0294225
|
||||||
|
2400 2.4505141e-14 -2.8959823 0 -2.8959823 -1.0294232
|
||||||
|
2447 5.0725805e-19 -2.8959823 0 -2.8959823 -1.0294236
|
||||||
|
Loop time of 0.0812611 on 4 procs for 1447 steps with 800 atoms
|
||||||
|
|
||||||
|
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = force tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.770768629298115 -2.89598229843579 -2.89598229843579
|
||||||
|
Force two-norm initial, final = 1950.9513 3.023984e-07
|
||||||
|
Force max component initial, final = 374.09844 6.9177905e-08
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1447 1447
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.047767 | 0.049063 | 0.050108 | 0.4 | 60.38
|
||||||
|
Neigh | 0.0029093 | 0.0030447 | 0.0031084 | 0.1 | 3.75
|
||||||
|
Comm | 0.009965 | 0.011049 | 0.012354 | 0.9 | 13.60
|
||||||
|
Output | 0.00027427 | 0.00029437 | 0.00034693 | 0.0 | 0.36
|
||||||
|
Modify | 0.00057328 | 0.00059286 | 0.00061004 | 0.0 | 0.73
|
||||||
|
Other | | 0.01722 | | | 21.19
|
||||||
|
|
||||||
|
Nlocal: 200 ave 204 max 196 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||||
|
Nghost: 170.75 ave 175 max 167 min
|
||||||
|
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||||
|
Neighs: 1751 ave 1813 max 1655 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 7004
|
||||||
|
Ave neighs/atom = 8.755
|
||||||
|
Neighbor list builds = 60
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:00
|
||||||
261
examples/fire/log.10Jan22.abcfire_mod.g++.1
Normal file
261
examples/fire/log.10Jan22.abcfire_mod.g++.1
Normal file
@ -0,0 +1,261 @@
|
|||||||
|
LAMMPS (22 Dec 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||||
|
region box block 0 20 0 20 -0.1 0.1
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 800 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 5.0 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_modify shift yes
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.min
|
||||||
|
|
||||||
|
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 2 pad 4
|
||||||
|
|
||||||
|
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 3 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 22 22 1
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/2d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 5 -2.461717 0 2.532033 5.0190509
|
||||||
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||||
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||||
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||||
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||||
|
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||||
|
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||||
|
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||||
|
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||||
|
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||||
|
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||||
|
Loop time of 0.166893 on 1 procs for 1000 steps with 800 atoms
|
||||||
|
|
||||||
|
Performance: 2588487.242 tau/day, 5991.869 timesteps/s, 4.793 Matom-step/s
|
||||||
|
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.10582 | 0.10582 | 0.10582 | 0.0 | 63.41
|
||||||
|
Neigh | 0.043001 | 0.043001 | 0.043001 | 0.0 | 25.77
|
||||||
|
Comm | 0.0040041 | 0.0040041 | 0.0040041 | 0.0 | 2.40
|
||||||
|
Output | 0.00016948 | 0.00016948 | 0.00016948 | 0.0 | 0.10
|
||||||
|
Modify | 0.0096687 | 0.0096687 | 0.0096687 | 0.0 | 5.79
|
||||||
|
Other | | 0.004228 | | | 2.53
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 317 ave 317 max 317 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7743 ave 7743 max 7743 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7743
|
||||||
|
Ave neighs/atom = 9.67875
|
||||||
|
Neighbor list builds = 203
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
#dump_modify 1 every 25
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
min_style fire
|
||||||
|
min_modify alpha0 0.10 integrator verlet abcfire yes
|
||||||
|
minimize 0.0 1.0e-6 10000 10000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Parameters for fire:
|
||||||
|
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||||
|
0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes yes
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
1000 0 -0.79078181 0 -0.79078181 12.79527
|
||||||
|
1050 0.0004554515 -2.569816 0 -2.5693611 0.69762484
|
||||||
|
1100 90.541345 -2.6822406 0 87.745928 76.197051
|
||||||
|
1150 44.169164 -2.7068348 0 41.407118 36.899449
|
||||||
|
1200 0.003485079 -2.7165472 0 -2.7130665 -0.4095248
|
||||||
|
1250 2.4650835 -2.7265952 0 -0.26459308 1.5931365
|
||||||
|
1300 0.35210394 -2.7682357 0 -2.4165719 -0.48270043
|
||||||
|
1350 0.00012517804 -2.7883674 0 -2.7882424 -0.94123515
|
||||||
|
1400 233.8066 -2.8054986 0 230.70884 196.07122
|
||||||
|
1450 10.983025 -2.8129492 0 8.1563467 8.152196
|
||||||
|
1500 250.2756 -2.8223993 0 247.14035 209.88139
|
||||||
|
1550 81.897836 -2.8319369 0 78.963527 67.897907
|
||||||
|
1600 7.8808558 -2.8357733 0 5.0352314 5.4807566
|
||||||
|
1650 0.00039656915 -2.8411915 0 -2.8407954 -1.165774
|
||||||
|
1700 2.9769167e-05 -2.8452421 0 -2.8452123 -1.1789988
|
||||||
|
1750 14.410476 -2.846574 0 11.545889 10.961628
|
||||||
|
1800 0.083314933 -2.8482232 0 -2.7650125 -1.1258492
|
||||||
|
1850 0.02099523 -2.8525723 0 -2.8316033 -1.1787302
|
||||||
|
1900 5.2810388e-10 -2.8582219 0 -2.8582219 -1.1819824
|
||||||
|
1950 2.3464022 -2.8602154 0 -0.51674623 0.79261309
|
||||||
|
2000 9.4679401e-08 -2.8605031 0 -2.860503 -1.1842713
|
||||||
|
2050 4.6116247e-10 -2.8624757 0 -2.8624757 -1.1649396
|
||||||
|
2100 0.0015115924 -2.8629761 0 -2.8614664 -1.1642357
|
||||||
|
2150 14.371976 -2.8646498 0 11.489362 10.984667
|
||||||
|
2200 5.8389843e-10 -2.8668356 0 -2.8668356 -1.1004223
|
||||||
|
2250 21.622718 -2.8678081 0 18.727882 17.127165
|
||||||
|
2300 3.860564e-05 -2.8682687 0 -2.8682301 -1.1078793
|
||||||
|
2350 0.24173303 -2.868518 0 -2.6270872 -0.90174117
|
||||||
|
2400 3.8656052e-07 -2.8691329 0 -2.8691325 -1.1031647
|
||||||
|
2450 3.9366622 -2.8695913 0 1.0621501 2.2147081
|
||||||
|
2500 0.022963713 -2.8755792 0 -2.8526442 -1.0670501
|
||||||
|
2550 6.1988982e-06 -2.8767472 0 -2.876741 -1.0883259
|
||||||
|
2600 0.02148881 -2.8769005 0 -2.8554386 -1.0710014
|
||||||
|
2650 4.8574349e-07 -2.8780654 0 -2.8780649 -1.0816997
|
||||||
|
2700 0.00013764708 -2.8800022 0 -2.8798648 -1.0752468
|
||||||
|
2750 0.00034250728 -2.8802974 0 -2.8799553 -1.0782172
|
||||||
|
2800 0.0010019018 -2.8804498 0 -2.8794492 -1.0792345
|
||||||
|
2850 1.6387979 -2.88193 0 -1.2451806 0.29764762
|
||||||
|
2900 0.15586656 -2.8821031 0 -2.7264314 -0.95353562
|
||||||
|
2950 0.0051886115 -2.8822164 0 -2.8770343 -1.0806227
|
||||||
|
3000 0.065711101 -2.8836747 0 -2.8180458 -1.0185003
|
||||||
|
3050 2.3733043 -2.8841505 0 -0.51381284 0.92051613
|
||||||
|
3100 0.00010861648 -2.8843139 0 -2.8842054 -1.0808802
|
||||||
|
3150 0.0025799847 -2.8843607 0 -2.8817839 -1.0787032
|
||||||
|
3200 0.028069265 -2.8844107 0 -2.8563765 -1.0571069
|
||||||
|
3250 0.15236756 -2.8844651 0 -2.732288 -0.95202106
|
||||||
|
3300 0.056765734 -2.8847982 0 -2.8281034 -1.0243823
|
||||||
|
3350 1.6697788e-06 -2.8849091 0 -2.8849075 -1.0744821
|
||||||
|
3400 0.099081507 -2.8855962 0 -2.7866385 -0.98097043
|
||||||
|
3450 0.8730143 -2.8856674 0 -2.0137444 -0.3303179
|
||||||
|
3500 5.7246561 -2.8869038 0 2.8305965 3.7482345
|
||||||
|
3550 0.25292926 -2.8870808 0 -2.6344677 -0.86462818
|
||||||
|
3600 9.8400628e-08 -2.8872572 0 -2.8872571 -1.0717246
|
||||||
|
3650 0.028716461 -2.8873281 0 -2.8586475 -1.049985
|
||||||
|
3700 1.2936376e-05 -2.8901468 0 -2.8901339 -1.0953503
|
||||||
|
3750 0.76105496 -2.891569 0 -2.1314653 -0.46320269
|
||||||
|
3800 2.2159475 -2.8931661 0 -0.67998849 0.75689545
|
||||||
|
3850 1.0625469e-09 -2.8948614 0 -2.8948614 -1.1189996
|
||||||
|
3900 0.00044686636 -2.8951434 0 -2.8946971 -1.1203775
|
||||||
|
3950 0.091634722 -2.8953488 0 -2.8038286 -1.0444363
|
||||||
|
4000 0.011522166 -2.8966519 0 -2.8851441 -1.1050809
|
||||||
|
4050 2.4260338 -2.8970553 0 -0.47405406 0.92850083
|
||||||
|
4100 0.00039268561 -2.897271 0 -2.8968789 -1.1081093
|
||||||
|
4150 1.3859347 -2.8973323 0 -1.51313 0.059750963
|
||||||
|
4200 0.60321069 -2.8977233 0 -2.2952667 -0.59629023
|
||||||
|
4250 0.00023846511 -2.8977861 0 -2.897548 -1.1029029
|
||||||
|
4300 7.0109194e-07 -2.8978407 0 -2.89784 -1.0958506
|
||||||
|
4350 1.2326495e-09 -2.8978515 0 -2.8978515 -1.0961056
|
||||||
|
4400 0.022316151 -2.8978542 0 -2.875566 -1.0772002
|
||||||
|
4450 2.5727347e-06 -2.8979066 0 -2.8979041 -1.0889556
|
||||||
|
4500 0.094169414 -2.8979381 0 -2.8038864 -1.0154458
|
||||||
|
4550 0.26552397 -2.8979988 0 -2.6328067 -0.86892601
|
||||||
|
4600 0.011187315 -2.898033 0 -2.8868596 -1.0794723
|
||||||
|
4650 9.9875432e-08 -2.8980768 0 -2.8980767 -1.0930915
|
||||||
|
4700 0.018225107 -2.8982643 0 -2.880062 -1.078201
|
||||||
|
4750 3.9678603e-06 -2.8983607 0 -2.8983568 -1.0929914
|
||||||
|
4800 0.013625532 -2.8983807 0 -2.8847722 -1.0813159
|
||||||
|
4850 1.7303443e-05 -2.8984064 0 -2.8983891 -1.0909141
|
||||||
|
4900 1.1829982e-06 -2.8984107 0 -2.8984095 -1.0905802
|
||||||
|
4950 6.0640305e-08 -2.8984113 0 -2.8984113 -1.090554
|
||||||
|
5000 0.031659703 -2.8984135 0 -2.8667934 -1.0635359
|
||||||
|
5050 0.0067681041 -2.8984196 0 -2.8916599 -1.0834212
|
||||||
|
5100 0.00034085899 -2.8984214 0 -2.898081 -1.0889562
|
||||||
|
5150 0.00067759388 -2.8984216 0 -2.8977448 -1.0886299
|
||||||
|
5200 7.4731807e-11 -2.8984224 0 -2.8984224 -1.0890004
|
||||||
|
5250 0.0030851483 -2.8984227 0 -2.8953414 -1.0865722
|
||||||
|
5300 0.0026912591 -2.8984228 0 -2.8957349 -1.0869258
|
||||||
|
5350 5.9562353e-06 -2.898423 0 -2.8984171 -1.0890336
|
||||||
|
5400 6.0780977e-14 -2.8984231 0 -2.8984231 -1.0890581
|
||||||
|
5450 4.6516292e-11 -2.8984232 0 -2.8984232 -1.0891744
|
||||||
|
5500 1.3877578e-08 -2.8984235 0 -2.8984234 -1.0895015
|
||||||
|
5550 3.5660488e-07 -2.8984235 0 -2.8984231 -1.0894977
|
||||||
|
5600 0.00013927058 -2.8984235 0 -2.8982844 -1.0893691
|
||||||
|
5650 4.839198e-08 -2.8984235 0 -2.8984234 -1.0894672
|
||||||
|
5700 9.618225e-06 -2.8984235 0 -2.8984139 -1.0894733
|
||||||
|
5750 2.9110708e-08 -2.8984235 0 -2.8984235 -1.0894786
|
||||||
|
5800 4.4736995e-16 -2.8984235 0 -2.8984235 -1.0894761
|
||||||
|
5850 1.3593615e-05 -2.8984235 0 -2.8984099 -1.0894637
|
||||||
|
5900 3.5191252e-09 -2.8984235 0 -2.8984235 -1.0894876
|
||||||
|
5950 9.4401771e-10 -2.8984235 0 -2.8984235 -1.0894861
|
||||||
|
6000 1.7361569e-06 -2.8984235 0 -2.8984218 -1.0894834
|
||||||
|
6050 5.0701721e-08 -2.8984235 0 -2.8984234 -1.0894964
|
||||||
|
6100 7.0034159e-11 -2.8984235 0 -2.8984235 -1.0894949
|
||||||
|
6150 3.8199425e-08 -2.8984235 0 -2.8984235 -1.0894935
|
||||||
|
6200 8.0823557e-13 -2.8984235 0 -2.8984235 -1.0894936
|
||||||
|
6250 2.1674904e-09 -2.8984235 0 -2.8984235 -1.0894947
|
||||||
|
6300 9.1294834e-12 -2.8984235 0 -2.8984235 -1.0894947
|
||||||
|
6350 2.5759507e-10 -2.8984235 0 -2.8984235 -1.0894944
|
||||||
|
6400 6.0099105e-15 -2.8984235 0 -2.8984235 -1.0894945
|
||||||
|
6450 4.0211984e-13 -2.8984235 0 -2.8984235 -1.0894945
|
||||||
|
6500 2.8547562e-18 -2.8984235 0 -2.8984235 -1.0894944
|
||||||
|
6550 6.6558561e-10 -2.8984235 0 -2.8984235 -1.0894945
|
||||||
|
6600 5.9824297e-12 -2.8984235 0 -2.8984235 -1.0894945
|
||||||
|
6650 4.6825875e-16 -2.8984235 0 -2.8984235 -1.0894945
|
||||||
|
6688 7.4793648e-13 -2.8984235 0 -2.8984235 -1.0894945
|
||||||
|
Loop time of 0.934013 on 1 procs for 5688 steps with 800 atoms
|
||||||
|
|
||||||
|
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = force tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.790781812776473 -2.89842348858996 -2.89842348858997
|
||||||
|
Force two-norm initial, final = 1905.4669 9.7569927e-07
|
||||||
|
Force max component initial, final = 343.39191 2.9365041e-07
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 5688 5688
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.7529 | 0.7529 | 0.7529 | 0.0 | 80.61
|
||||||
|
Neigh | 0.013363 | 0.013363 | 0.013363 | 0.0 | 1.43
|
||||||
|
Comm | 0.011559 | 0.011559 | 0.011559 | 0.0 | 1.24
|
||||||
|
Output | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.15
|
||||||
|
Modify | 0.0094459 | 0.0094459 | 0.0094459 | 0.0 | 1.01
|
||||||
|
Other | | 0.1454 | | | 15.56
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 318 ave 318 max 318 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7006 ave 7006 max 7006 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7006
|
||||||
|
Ave neighs/atom = 8.7575
|
||||||
|
Neighbor list builds = 70
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:01
|
||||||
344
examples/fire/log.10Jan22.abcfire_mod.g++.4
Normal file
344
examples/fire/log.10Jan22.abcfire_mod.g++.4
Normal file
@ -0,0 +1,344 @@
|
|||||||
|
LAMMPS (22 Dec 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||||
|
region box block 0 20 0 20 -0.1 0.1
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 800 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 5.0 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_modify shift yes
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.min
|
||||||
|
|
||||||
|
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 2 pad 4
|
||||||
|
|
||||||
|
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 3 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 22 22 1
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/2d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 5 -2.461717 0 2.532033 5.0190509
|
||||||
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||||
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||||
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||||
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||||
|
500 3.3136053 -0.77935264 0 2.5301106 15.833296
|
||||||
|
600 3.3888915 -0.85213737 0 2.532518 15.162759
|
||||||
|
700 3.2123636 -0.67641846 0 2.5319297 16.31059
|
||||||
|
800 3.3016408 -0.76570603 0 2.5318077 15.639259
|
||||||
|
900 3.4621697 -0.92610292 0 2.5317391 14.773473
|
||||||
|
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
|
||||||
|
Loop time of 0.0588913 on 4 procs for 1000 steps with 800 atoms
|
||||||
|
|
||||||
|
Performance: 7335552.046 tau/day, 16980.445 timesteps/s, 13.584 Matom-step/s
|
||||||
|
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.024964 | 0.02792 | 0.030643 | 1.5 | 47.41
|
||||||
|
Neigh | 0.010975 | 0.011606 | 0.012269 | 0.5 | 19.71
|
||||||
|
Comm | 0.0095737 | 0.013082 | 0.016679 | 2.7 | 22.21
|
||||||
|
Output | 0.00013801 | 0.00014597 | 0.00016834 | 0.0 | 0.25
|
||||||
|
Modify | 0.0024482 | 0.002784 | 0.0031165 | 0.6 | 4.73
|
||||||
|
Other | | 0.003353 | | | 5.69
|
||||||
|
|
||||||
|
Nlocal: 200 ave 202 max 196 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||||
|
Nghost: 170.25 ave 174 max 167 min
|
||||||
|
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||||
|
Neighs: 1934.75 ave 1972 max 1873 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 7739
|
||||||
|
Ave neighs/atom = 9.67375
|
||||||
|
Neighbor list builds = 203
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
#dump_modify 1 every 25
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
min_style fire
|
||||||
|
min_modify alpha0 0.10 integrator verlet abcfire yes
|
||||||
|
minimize 0.0 1.0e-6 10000 10000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Parameters for fire:
|
||||||
|
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||||
|
0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes yes
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
1000 0 -0.77076863 0 -0.77076863 12.920868
|
||||||
|
1050 0.00010598264 -2.5792522 0 -2.5791463 0.64473973
|
||||||
|
1100 0.03027175 -2.6328498 0 -2.6026159 0.2541787
|
||||||
|
1150 323.9858 -2.7164686 0 320.86434 272.74119
|
||||||
|
1200 56.485417 -2.7532201 0 53.66159 46.934369
|
||||||
|
1250 73.084131 -2.7775887 0 70.215187 60.746418
|
||||||
|
1300 0.0093732028 -2.7997864 0 -2.7904249 -1.0074958
|
||||||
|
1350 93.878481 -2.8062131 0 90.954919 78.091421
|
||||||
|
1400 0.6750509 -2.8221348 0 -2.1479277 -0.54104683
|
||||||
|
1450 0.0055051479 -2.8260616 0 -2.8205634 -1.1494169
|
||||||
|
1500 3.3902835 -2.8365598 0 0.54948584 1.6598584
|
||||||
|
1550 29.496272 -2.8383251 0 26.621076 23.661825
|
||||||
|
1600 0.0091418689 -2.84573 0 -2.8365995 -1.1787269
|
||||||
|
1650 8.4344129 -2.8497187 0 5.5741512 5.9590955
|
||||||
|
1700 0.10674005 -2.8507709 0 -2.7441642 -1.0718813
|
||||||
|
1750 7.20426 -2.8557542 0 4.3395005 4.9437898
|
||||||
|
1800 0.00031723645 -2.8560464 0 -2.8557295 -1.1295679
|
||||||
|
1850 1.1409309e-06 -2.8584866 0 -2.8584854 -1.0835251
|
||||||
|
1900 4.7906705e-09 -2.8611123 0 -2.8611123 -1.1209731
|
||||||
|
1950 0.22147058 -2.8637034 0 -2.6425097 -0.92253465
|
||||||
|
2000 11.919205 -2.8648332 0 9.0394729 8.931184
|
||||||
|
2050 0.39845744 -2.8670638 0 -2.4691044 -0.78870813
|
||||||
|
2100 0.0018060136 -2.8678755 0 -2.8660718 -1.1401064
|
||||||
|
2150 6.1670181e-08 -2.8680767 0 -2.8680767 -1.1437786
|
||||||
|
2200 0.099863808 -2.8692437 0 -2.7695048 -1.0675837
|
||||||
|
2250 0.33619031 -2.8695453 0 -2.5337753 -0.87019569
|
||||||
|
2300 1.1420775 -2.8697446 0 -1.7290946 -0.19154811
|
||||||
|
2350 26.007767 -2.871085 0 23.104172 20.77429
|
||||||
|
2400 0.81624697 -2.8713446 0 -2.056118 -0.46963695
|
||||||
|
2450 0.16129922 -2.8719473 0 -2.7108497 -1.0273675
|
||||||
|
2500 0.13358468 -2.8720241 0 -2.7386064 -1.0508496
|
||||||
|
2550 2.1890251e-10 -2.8737691 0 -2.8737691 -1.1460915
|
||||||
|
2600 12.056761 -2.8747274 0 9.1669625 9.0316114
|
||||||
|
2650 0.0026843506 -2.8762831 0 -2.8736021 -1.0982461
|
||||||
|
2700 8.8309042e-08 -2.8770896 0 -2.8770896 -1.0929417
|
||||||
|
2750 0.54622385 -2.8777851 0 -2.3322441 -0.62256412
|
||||||
|
2800 3.4961005 -2.8782563 0 0.6134741 1.8750005
|
||||||
|
2850 0.49354305 -2.878997 0 -2.3860708 -0.63389989
|
||||||
|
2900 0.067016355 -2.8794701 0 -2.8125375 -0.99159097
|
||||||
|
2950 3.3736617 -2.8801251 0 0.48931947 1.8094173
|
||||||
|
3000 0.35235313 -2.8802611 0 -2.5283484 -0.73732014
|
||||||
|
3050 1.4580891e-06 -2.8807623 0 -2.8807609 -1.0268928
|
||||||
|
3100 1.7704349 -2.8809397 0 -1.1127178 0.46686701
|
||||||
|
3150 1.0925891 -2.8812004 0 -1.789977 -0.094965077
|
||||||
|
3200 4.3900434e-06 -2.8812725 0 -2.8812682 -1.0150972
|
||||||
|
3250 0.043624435 -2.8813724 0 -2.8378025 -0.98146675
|
||||||
|
3300 3.4956699e-06 -2.8813841 0 -2.8813806 -1.0180355
|
||||||
|
3350 0.0067612054 -2.8813938 0 -2.874641 -1.0121199
|
||||||
|
3400 0.084928532 -2.8814053 0 -2.7965829 -0.94583159
|
||||||
|
3450 0.098912502 -2.8818975 0 -2.7831086 -0.93232129
|
||||||
|
3500 0.55027418 -2.8821318 0 -2.3325455 -0.56541688
|
||||||
|
3550 0.010820692 -2.8821508 0 -2.8713437 -1.0202347
|
||||||
|
3600 0.56143927 -2.8823757 0 -2.3216383 -0.55514723
|
||||||
|
3650 0.35181831 -2.8824177 0 -2.5310391 -0.73135026
|
||||||
|
3700 0.44428427 -2.8825084 0 -2.4387794 -0.65089909
|
||||||
|
3750 3.6699042e-05 -2.88345 0 -2.8834133 -1.021457
|
||||||
|
3800 6.4946709e-06 -2.8839714 0 -2.8839649 -1.0225998
|
||||||
|
3850 0.00079314101 -2.8842278 0 -2.8834356 -1.0208899
|
||||||
|
3900 5.4954478e-07 -2.8842449 0 -2.8842444 -1.0215314
|
||||||
|
3950 0.00021225082 -2.884312 0 -2.8841 -1.0239565
|
||||||
|
4000 7.7993903e-07 -2.8846143 0 -2.8846135 -1.0219204
|
||||||
|
4050 1.8671423 -2.884743 0 -1.0199347 0.55251235
|
||||||
|
4100 1.3163806 -2.8848956 0 -1.5701605 0.089428222
|
||||||
|
4150 0.093914307 -2.8849723 0 -2.7911754 -0.9394604
|
||||||
|
4200 1.1321309e-11 -2.8849851 0 -2.8849851 -1.0185225
|
||||||
|
4250 0.41624187 -2.8853821 0 -2.4696606 -0.66083116
|
||||||
|
4300 1.0901044 -2.8854481 0 -1.7967063 -0.093310008
|
||||||
|
4350 0.098622187 -2.8863572 0 -2.7878583 -0.90524962
|
||||||
|
4400 0.00072199775 -2.8863966 0 -2.8856755 -0.98832694
|
||||||
|
4450 1.6249993e-07 -2.8864205 0 -2.8864203 -0.98917891
|
||||||
|
4500 0.091990305 -2.8864382 0 -2.7945629 -0.91178198
|
||||||
|
4550 0.50755457 -2.8865218 0 -2.3796016 -0.56332078
|
||||||
|
4600 0.08615329 -2.8876906 0 -2.801645 -0.92595604
|
||||||
|
4650 0.047984289 -2.8877629 0 -2.8398385 -0.95877087
|
||||||
|
4700 11.145392 -2.8881878 0 8.2432728 8.3954532
|
||||||
|
4750 5.1283279 -2.8894319 0 2.2324856 3.3049991
|
||||||
|
4800 1.7797582 -2.8896867 0 -1.1121532 0.4790376
|
||||||
|
4850 0.0094326146 -2.8911091 0 -2.8816882 -1.0233483
|
||||||
|
4900 8.9608382e-11 -2.8913726 0 -2.8913726 -1.0252872
|
||||||
|
4950 2.2686362 -2.8914744 0 -0.62567396 0.88876109
|
||||||
|
5000 0.0177152 -2.8934554 0 -2.8757624 -0.99455844
|
||||||
|
5050 5.337591 -2.8938017 0 2.4371172 3.4918841
|
||||||
|
5100 0.014503174 -2.893946 0 -2.8794609 -1.0007063
|
||||||
|
5150 1.5540564 -2.894003 0 -1.3418892 0.29698682
|
||||||
|
5200 4.3170235e-06 -2.8940722 0 -2.8940679 -1.0122978
|
||||||
|
5250 5.6448492e-12 -2.894076 0 -2.894076 -1.0122648
|
||||||
|
5300 0.12107617 -2.8940867 0 -2.7731618 -0.90980295
|
||||||
|
5350 0.00014997148 -2.8941346 0 -2.8939849 -1.0107548
|
||||||
|
5400 0.021802249 -2.8953786 0 -2.8736036 -1.0031731
|
||||||
|
5450 4.6026554 -2.8956727 0 1.7012294 2.8630442
|
||||||
|
5500 2.0661408 -2.8959976 0 -0.8324395 0.72572066
|
||||||
|
5550 5.3043277e-05 -2.8962153 0 -2.8961623 -1.0125065
|
||||||
|
5600 0.0016058336 -2.8962627 0 -2.8946588 -1.0113875
|
||||||
|
5650 0.0012975297 -2.8962706 0 -2.8949747 -1.0116909
|
||||||
|
5700 0.026358828 -2.896276 0 -2.8699502 -0.99056147
|
||||||
|
5750 0.17342738 -2.8963761 0 -2.7231655 -0.86483478
|
||||||
|
5800 0.060934752 -2.8963929 0 -2.8355344 -0.95940713
|
||||||
|
5850 0.049824691 -2.8964126 0 -2.8466502 -0.96820962
|
||||||
|
5900 6.0799875e-05 -2.8964164 0 -2.8963557 -1.0105937
|
||||||
|
5950 1.2140387e-12 -2.8964171 0 -2.8964171 -1.0106479
|
||||||
|
6000 0.030381963 -2.8964194 0 -2.8660754 -0.98517311
|
||||||
|
6050 0.00089599596 -2.8964366 0 -2.8955417 -1.0109099
|
||||||
|
6100 1.4545282e-10 -2.8964452 0 -2.8964452 -1.0120983
|
||||||
|
6150 1.5873458e-05 -2.8964456 0 -2.8964298 -1.0121108
|
||||||
|
6200 0.0001664914 -2.8964461 0 -2.8962798 -1.0120177
|
||||||
|
6250 0.015608492 -2.896448 0 -2.880859 -0.99942562
|
||||||
|
6300 0.00017197467 -2.8972873 0 -2.8971155 -1.0083151
|
||||||
|
6350 2.9274254 -2.8974833 0 0.026282788 1.4593992
|
||||||
|
6400 0.33586366 -2.8975664 0 -2.5621225 -0.72600175
|
||||||
|
6450 0.44358679 -2.8976299 0 -2.4545976 -0.63518332
|
||||||
|
6500 0.016153424 -2.8976471 0 -2.8815139 -0.99571821
|
||||||
|
6550 0.054114542 -2.8976818 0 -2.8436349 -0.96172687
|
||||||
|
6600 0.0048278342 -2.8977072 0 -2.8928854 -1.0025389
|
||||||
|
6650 2.6243883e-06 -2.8977138 0 -2.8977111 -1.0075348
|
||||||
|
6700 0.026579851 -2.897725 0 -2.8711784 -0.98605839
|
||||||
|
6750 8.3645782e-05 -2.8981708 0 -2.8980872 -1.0085988
|
||||||
|
6800 0.058885816 -2.8982869 0 -2.8394746 -0.95390174
|
||||||
|
6850 1.846564e-11 -2.8983125 0 -2.8983125 -1.0035881
|
||||||
|
6900 1.0494617e-11 -2.8983179 0 -2.8983179 -1.0034581
|
||||||
|
6950 0.31146935 -2.8983966 0 -2.5873166 -0.73653512
|
||||||
|
7000 0.068799268 -2.8984224 0 -2.8297091 -0.93991393
|
||||||
|
7050 0.00051133651 -2.8985961 0 -2.8980854 -0.99675544
|
||||||
|
7100 0.91805088 -2.8986476 0 -1.9817443 -0.21785967
|
||||||
|
7150 0.02530032 -2.8993069 0 -2.8740382 -0.96072092
|
||||||
|
7200 0.87455846 -2.8995879 0 -2.0261227 -0.24363091
|
||||||
|
7250 0.10446125 -2.8997565 0 -2.7954258 -0.88791763
|
||||||
|
7300 0.0048514462 -2.8997861 0 -2.8949407 -0.97147045
|
||||||
|
7350 7.3846513e-12 -2.8997888 0 -2.8997888 -0.97528813
|
||||||
|
7400 5.1361611e-06 -2.8997905 0 -2.8997853 -0.97509003
|
||||||
|
7450 0.0022429642 -2.8997922 0 -2.897552 -0.97301257
|
||||||
|
7500 2.5441348e-08 -2.8997937 0 -2.8997936 -0.97470649
|
||||||
|
7550 0.00012873549 -2.8997951 0 -2.8996665 -0.97440978
|
||||||
|
7600 3.4154326e-12 -2.8997965 0 -2.8997965 -0.97432238
|
||||||
|
7650 0.041852756 -2.899799 0 -2.8579986 -0.93845423
|
||||||
|
7700 1.2249613e-06 -2.8998695 0 -2.8998682 -0.95251503
|
||||||
|
7750 0.068353436 -2.8998732 0 -2.8316052 -0.89520461
|
||||||
|
7800 0.04255128 -2.8998867 0 -2.8573886 -0.91861547
|
||||||
|
7850 0.00098740008 -2.8998987 0 -2.8989125 -0.94987971
|
||||||
|
7900 0.010662798 -2.8999002 0 -2.8892508 -0.94125062
|
||||||
|
7950 0.0074090712 -2.8999018 0 -2.892502 -0.9433251
|
||||||
|
8000 1.845399e-06 -2.8999329 0 -2.899931 -0.94607729
|
||||||
|
8050 0.043700378 -2.900014 0 -2.8563683 -0.90973684
|
||||||
|
8100 0.0015839028 -2.9000318 0 -2.8984499 -0.94471418
|
||||||
|
8150 0.061500028 -2.9000346 0 -2.8386114 -0.89430112
|
||||||
|
8200 0.30919918 -2.9001284 0 -2.5913158 -0.68831264
|
||||||
|
8250 0.0018368098 -2.9011701 0 -2.8993356 -0.9571315
|
||||||
|
8300 0.25296468 -2.9013025 0 -2.648654 -0.7476476
|
||||||
|
8350 0.82343119 -2.9017273 0 -2.0793254 -0.27178813
|
||||||
|
8400 2.9724925e-05 -2.9031385 0 -2.9031088 -0.96799905
|
||||||
|
8450 0.0016154932 -2.9032201 0 -2.9016066 -0.96652989
|
||||||
|
8500 1.1412649 -2.9035147 0 -1.7636764 -0.0030314589
|
||||||
|
8550 3.6139344e-06 -2.9035255 0 -2.9035219 -0.96536533
|
||||||
|
8600 0.09292051 -2.903559 0 -2.8107546 -0.88575848
|
||||||
|
8650 0.096570198 -2.9035807 0 -2.8071313 -0.88133137
|
||||||
|
8700 2.1416405e-07 -2.9036567 0 -2.9036564 -0.96370556
|
||||||
|
8750 7.5361688e-06 -2.9036586 0 -2.9036511 -0.96358791
|
||||||
|
8800 0.0098137127 -2.9036599 0 -2.8938584 -0.95521573
|
||||||
|
8850 0.04473507 -2.9036619 0 -2.8589828 -0.92555349
|
||||||
|
8900 0.029372466 -2.9036668 0 -2.8743311 -0.93783184
|
||||||
|
8950 2.548744e-12 -2.9036802 0 -2.9036802 -0.96226546
|
||||||
|
9000 0.042338758 -2.9036819 0 -2.8613961 -0.92656313
|
||||||
|
9050 0.004142723 -2.9038565 0 -2.899719 -0.97412348
|
||||||
|
9100 0.024168998 -2.9039239 0 -2.8797851 -0.96132883
|
||||||
|
9150 6.6746925e-10 -2.903927 0 -2.903927 -0.98185118
|
||||||
|
9200 6.7263309e-09 -2.9039831 0 -2.9039831 -0.99079866
|
||||||
|
9250 0.037788719 -2.9039856 0 -2.8662441 -0.95893344
|
||||||
|
9300 0.24559355 -2.9039986 0 -2.658712 -0.78392503
|
||||||
|
9350 0.042109092 -2.9040052 0 -2.8619487 -0.95710487
|
||||||
|
9400 5.0053658e-06 -2.9040066 0 -2.9040016 -0.99293138
|
||||||
|
9450 0.00069673093 -2.9040071 0 -2.9033112 -0.99242426
|
||||||
|
9500 3.3471536e-05 -2.9040074 0 -2.9039739 -0.99324713
|
||||||
|
9550 0.00218193 -2.9040076 0 -2.9018284 -0.99153227
|
||||||
|
9600 2.0546706e-05 -2.9040079 0 -2.9039873 -0.99366132
|
||||||
|
9650 3.2241744e-11 -2.9040082 0 -2.9040082 -0.99411209
|
||||||
|
9700 3.8430053e-05 -2.9040082 0 -2.9039698 -0.99408132
|
||||||
|
9750 5.1832667e-07 -2.9040082 0 -2.9040077 -0.99415763
|
||||||
|
9800 4.0902156e-09 -2.9040082 0 -2.9040082 -0.9941595
|
||||||
|
9850 2.9595816e-10 -2.9040082 0 -2.9040082 -0.99418705
|
||||||
|
9900 4.180492e-08 -2.9040082 0 -2.9040082 -0.99419928
|
||||||
|
9950 1.1820892e-07 -2.9040082 0 -2.9040081 -0.99419982
|
||||||
|
10000 2.8941025e-15 -2.9040082 0 -2.9040082 -0.99421776
|
||||||
|
10050 4.4610953e-07 -2.9040082 0 -2.9040078 -0.99421637
|
||||||
|
10100 1.1765034e-07 -2.9040082 0 -2.9040081 -0.99421483
|
||||||
|
10150 7.0142448e-15 -2.9040082 0 -2.9040082 -0.99421602
|
||||||
|
10200 1.1494282e-09 -2.9040082 0 -2.9040082 -0.99421602
|
||||||
|
10250 4.4409008e-13 -2.9040082 0 -2.9040082 -0.99421603
|
||||||
|
10300 2.496117e-09 -2.9040082 0 -2.9040082 -0.99421605
|
||||||
|
10350 4.6676633e-08 -2.9040082 0 -2.9040082 -0.9942163
|
||||||
|
10400 3.412796e-08 -2.9040082 0 -2.9040082 -0.99421761
|
||||||
|
10450 1.1962219e-08 -2.9040082 0 -2.9040082 -0.99421808
|
||||||
|
10500 2.1462795e-11 -2.9040082 0 -2.9040082 -0.9942181
|
||||||
|
10550 1.1514533e-08 -2.9040082 0 -2.9040082 -0.99421822
|
||||||
|
10600 1.2156455e-10 -2.9040082 0 -2.9040082 -0.9942198
|
||||||
|
10650 8.8615861e-20 -2.9040082 0 -2.9040082 -0.99421982
|
||||||
|
10700 2.0720635e-21 -2.9040082 0 -2.9040082 -0.99422002
|
||||||
|
10750 2.911191e-10 -2.9040082 0 -2.9040082 -0.99422034
|
||||||
|
10800 4.1453096e-12 -2.9040082 0 -2.9040082 -0.99422033
|
||||||
|
10827 6.7154111e-13 -2.9040082 0 -2.9040082 -0.99422033
|
||||||
|
Loop time of 0.530343 on 4 procs for 9827 steps with 800 atoms
|
||||||
|
|
||||||
|
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = force tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.770768629298115 -2.90400824931326 -2.90400824931326
|
||||||
|
Force two-norm initial, final = 1950.9513 9.8324014e-07
|
||||||
|
Force max component initial, final = 374.09844 1.5589558e-07
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 9827 9827
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.3034 | 0.32342 | 0.3327 | 2.1 | 60.98
|
||||||
|
Neigh | 0.0046539 | 0.0049879 | 0.0051906 | 0.3 | 0.94
|
||||||
|
Comm | 0.066037 | 0.075342 | 0.09571 | 4.3 | 14.21
|
||||||
|
Output | 0.0021513 | 0.0023307 | 0.0028449 | 0.6 | 0.44
|
||||||
|
Modify | 0.004196 | 0.0042194 | 0.0042552 | 0.0 | 0.80
|
||||||
|
Other | | 0.12 | | | 22.64
|
||||||
|
|
||||||
|
Nlocal: 200 ave 205 max 192 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||||
|
Nghost: 170.75 ave 175 max 166 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||||
|
Neighs: 1744 ave 1808 max 1644 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 6976
|
||||||
|
Ave neighs/atom = 8.72
|
||||||
|
Neighbor list builds = 101
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:00
|
||||||
174
examples/fire/log.10Jan22.fire.g++.1
Normal file
174
examples/fire/log.10Jan22.fire.g++.1
Normal file
@ -0,0 +1,174 @@
|
|||||||
|
LAMMPS (22 Dec 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||||
|
region box block 0 20 0 20 -0.1 0.1
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 800 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 5.0 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_modify shift yes
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.min
|
||||||
|
|
||||||
|
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 2 pad 4
|
||||||
|
|
||||||
|
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 3 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 22 22 1
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/2d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 5 -2.461717 0 2.532033 5.0190509
|
||||||
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||||
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||||
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||||
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||||
|
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||||
|
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||||
|
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||||
|
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||||
|
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||||
|
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||||
|
Loop time of 0.166825 on 1 procs for 1000 steps with 800 atoms
|
||||||
|
|
||||||
|
Performance: 2589534.302 tau/day, 5994.292 timesteps/s, 4.795 Matom-step/s
|
||||||
|
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.10544 | 0.10544 | 0.10544 | 0.0 | 63.21
|
||||||
|
Neigh | 0.042801 | 0.042801 | 0.042801 | 0.0 | 25.66
|
||||||
|
Comm | 0.0040957 | 0.0040957 | 0.0040957 | 0.0 | 2.46
|
||||||
|
Output | 0.00020386 | 0.00020386 | 0.00020386 | 0.0 | 0.12
|
||||||
|
Modify | 0.0099886 | 0.0099886 | 0.0099886 | 0.0 | 5.99
|
||||||
|
Other | | 0.004292 | | | 2.57
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 317 ave 317 max 317 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7743 ave 7743 max 7743 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7743
|
||||||
|
Ave neighs/atom = 9.67875
|
||||||
|
Neighbor list builds = 203
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
#dump_modify 1 every 25
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
min_style fire
|
||||||
|
minimize 0.0 1.0e-6 10000 10000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Parameters for fire:
|
||||||
|
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||||
|
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
1000 0 -0.79078181 0 -0.79078181 12.79527
|
||||||
|
1050 0.026844171 -2.7795211 0 -2.7527105 -0.87603277
|
||||||
|
1100 0.0034822073 -2.8529023 0 -2.8494245 -1.2124257
|
||||||
|
1150 0.00084660299 -2.8689784 0 -2.8681329 -1.2362805
|
||||||
|
1200 0.0009967823 -2.8772263 0 -2.8762307 -1.28655
|
||||||
|
1250 0.0010758855 -2.8815514 0 -2.8804769 -1.303279
|
||||||
|
1300 0.00011399318 -2.882746 0 -2.8826321 -1.3039894
|
||||||
|
1350 0.00028388563 -2.883437 0 -2.8831535 -1.2908703
|
||||||
|
1400 0.00022353385 -2.8845569 0 -2.8843337 -1.2643693
|
||||||
|
1450 0.0015226946 -2.8887978 0 -2.887277 -1.2320709
|
||||||
|
1500 0.00022561813 -2.8915678 0 -2.8913425 -1.1697703
|
||||||
|
1550 5.9249852e-05 -2.8923112 0 -2.892252 -1.1615121
|
||||||
|
1600 0.00018972029 -2.8929119 0 -2.8927224 -1.1452019
|
||||||
|
1650 0.00012294693 -2.893625 0 -2.8935022 -1.1273187
|
||||||
|
1700 2.4533874e-05 -2.8942091 0 -2.8941846 -1.128394
|
||||||
|
1750 3.3465755e-06 -2.8942294 0 -2.894226 -1.1283087
|
||||||
|
1800 7.0124485e-06 -2.894258 0 -2.894251 -1.1305794
|
||||||
|
1850 9.7380414e-08 -2.8953633 0 -2.8953632 -1.1291527
|
||||||
|
1900 1.8873136e-06 -2.8953851 0 -2.8953832 -1.1287951
|
||||||
|
1950 5.5360764e-07 -2.8953908 0 -2.8953903 -1.1283312
|
||||||
|
2000 1.5951105e-07 -2.8953919 0 -2.8953918 -1.1284779
|
||||||
|
2050 3.784896e-11 -2.895392 0 -2.895392 -1.1285203
|
||||||
|
2100 2.9496377e-11 -2.895392 0 -2.895392 -1.1285167
|
||||||
|
2150 1.4087868e-11 -2.895392 0 -2.895392 -1.128513
|
||||||
|
2200 2.0806472e-12 -2.895392 0 -2.895392 -1.1285108
|
||||||
|
2250 2.2248115e-15 -2.895392 0 -2.895392 -1.1285103
|
||||||
|
2300 1.8427298e-15 -2.895392 0 -2.895392 -1.1285103
|
||||||
|
2350 7.477719e-16 -2.895392 0 -2.895392 -1.1285104
|
||||||
|
2360 5.4639204e-16 -2.895392 0 -2.895392 -1.1285104
|
||||||
|
Loop time of 0.238952 on 1 procs for 1360 steps with 800 atoms
|
||||||
|
|
||||||
|
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = force tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.790781812776473 -2.89539200146472 -2.89539200146471
|
||||||
|
Force two-norm initial, final = 1905.4669 9.5765456e-07
|
||||||
|
Force max component initial, final = 343.39191 5.2855334e-07
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1360 1371
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.18732 | 0.18732 | 0.18732 | 0.0 | 78.39
|
||||||
|
Neigh | 0.010532 | 0.010532 | 0.010532 | 0.0 | 4.41
|
||||||
|
Comm | 0.003392 | 0.003392 | 0.003392 | 0.0 | 1.42
|
||||||
|
Output | 0.00042404 | 0.00042404 | 0.00042404 | 0.0 | 0.18
|
||||||
|
Modify | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.91
|
||||||
|
Other | | 0.03511 | | | 14.69
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 326 ave 326 max 326 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7007 ave 7007 max 7007 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7007
|
||||||
|
Ave neighs/atom = 8.75875
|
||||||
|
Neighbor list builds = 56
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:00
|
||||||
171
examples/fire/log.10Jan22.fire.g++.4
Normal file
171
examples/fire/log.10Jan22.fire.g++.4
Normal file
@ -0,0 +1,171 @@
|
|||||||
|
LAMMPS (22 Dec 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||||
|
region box block 0 20 0 20 -0.1 0.1
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 800 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 5.0 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_modify shift yes
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.min
|
||||||
|
|
||||||
|
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 2 pad 4
|
||||||
|
|
||||||
|
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 3 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 22 22 1
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/2d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 5 -2.461717 0 2.532033 5.0190509
|
||||||
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||||
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||||
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||||
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||||
|
500 3.3136053 -0.77935264 0 2.5301106 15.833296
|
||||||
|
600 3.3888915 -0.85213737 0 2.532518 15.162759
|
||||||
|
700 3.2123636 -0.67641846 0 2.5319297 16.31059
|
||||||
|
800 3.3016408 -0.76570603 0 2.5318077 15.639259
|
||||||
|
900 3.4621697 -0.92610292 0 2.5317391 14.773473
|
||||||
|
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
|
||||||
|
Loop time of 0.0691115 on 4 procs for 1000 steps with 800 atoms
|
||||||
|
|
||||||
|
Performance: 6250771.625 tau/day, 14469.379 timesteps/s, 11.576 Matom-step/s
|
||||||
|
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.025598 | 0.031066 | 0.036496 | 2.9 | 44.95
|
||||||
|
Neigh | 0.011382 | 0.012956 | 0.014628 | 1.3 | 18.75
|
||||||
|
Comm | 0.0099085 | 0.017098 | 0.024247 | 5.2 | 24.74
|
||||||
|
Output | 0.00018622 | 0.00019816 | 0.00023324 | 0.0 | 0.29
|
||||||
|
Modify | 0.0025323 | 0.0033153 | 0.0040692 | 1.3 | 4.80
|
||||||
|
Other | | 0.004478 | | | 6.48
|
||||||
|
|
||||||
|
Nlocal: 200 ave 202 max 196 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||||
|
Nghost: 170.25 ave 174 max 167 min
|
||||||
|
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||||
|
Neighs: 1934.75 ave 1972 max 1873 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 7739
|
||||||
|
Ave neighs/atom = 9.67375
|
||||||
|
Neighbor list builds = 203
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
#dump_modify 1 every 25
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
min_style fire
|
||||||
|
minimize 0.0 1.0e-6 10000 10000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Parameters for fire:
|
||||||
|
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||||
|
0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
1000 0 -0.77076863 0 -0.77076863 12.920868
|
||||||
|
1050 0.029425801 -2.7837995 0 -2.7544105 -0.91265035
|
||||||
|
1100 0.0035231449 -2.8528488 0 -2.84933 -1.1511849
|
||||||
|
1150 0.0031637051 -2.8711955 0 -2.8680357 -1.16075
|
||||||
|
1200 0.0012062148 -2.8824506 0 -2.8812459 -1.1837055
|
||||||
|
1250 0.00035356707 -2.8859829 0 -2.8856297 -1.1775341
|
||||||
|
1300 0.00075859043 -2.888723 0 -2.8879654 -1.1849014
|
||||||
|
1350 4.8687662e-06 -2.8908226 0 -2.8908178 -1.1693525
|
||||||
|
1400 0.00083755794 -2.892401 0 -2.8915645 -1.1349122
|
||||||
|
1450 3.4684e-05 -2.8932582 0 -2.8932235 -1.1139077
|
||||||
|
1500 4.9563651e-06 -2.8933195 0 -2.8933145 -1.1150973
|
||||||
|
1550 3.149967e-06 -2.8933273 0 -2.8933242 -1.1146925
|
||||||
|
1600 0.00044803885 -2.8938475 0 -2.8934 -1.1217053
|
||||||
|
1650 3.5249002e-05 -2.8957503 0 -2.8957151 -1.1217117
|
||||||
|
1700 6.0429509e-06 -2.8958584 0 -2.8958524 -1.1158903
|
||||||
|
1750 1.0624612e-06 -2.8958725 0 -2.8958714 -1.1160435
|
||||||
|
1800 5.1701135e-07 -2.8958755 0 -2.895875 -1.1156156
|
||||||
|
1850 1.3227948e-07 -2.8958763 0 -2.8958762 -1.1146969
|
||||||
|
1900 1.6268711e-10 -2.8958764 0 -2.8958764 -1.1147189
|
||||||
|
1950 6.0017809e-10 -2.8958764 0 -2.8958764 -1.1146955
|
||||||
|
2000 3.5144916e-10 -2.8958764 0 -2.8958764 -1.1146714
|
||||||
|
2050 6.4922437e-11 -2.8958764 0 -2.8958764 -1.1146551
|
||||||
|
2100 2.7664729e-15 -2.8958764 0 -2.8958764 -1.114652
|
||||||
|
2150 7.9879731e-15 -2.8958764 0 -2.8958764 -1.1146519
|
||||||
|
2200 2.7566143e-15 -2.8958764 0 -2.8958764 -1.1146519
|
||||||
|
2228 7.9819661e-16 -2.8958764 0 -2.8958764 -1.1146519
|
||||||
|
Loop time of 0.069063 on 4 procs for 1228 steps with 800 atoms
|
||||||
|
|
||||||
|
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = force tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.770768629298115 -2.89587639446263 -2.89587639446264
|
||||||
|
Force two-norm initial, final = 1950.9513 8.4961194e-07
|
||||||
|
Force max component initial, final = 374.09844 4.831453e-07
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1228 1240
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.039436 | 0.04106 | 0.0428 | 0.6 | 59.45
|
||||||
|
Neigh | 0.0025317 | 0.0026358 | 0.002716 | 0.1 | 3.82
|
||||||
|
Comm | 0.0078136 | 0.0096314 | 0.011236 | 1.3 | 13.95
|
||||||
|
Output | 0.00023011 | 0.00024467 | 0.0002818 | 0.0 | 0.35
|
||||||
|
Modify | 0.00047355 | 0.00049452 | 0.0005093 | 0.0 | 0.72
|
||||||
|
Other | | 0.015 | | | 21.71
|
||||||
|
|
||||||
|
Nlocal: 200 ave 203 max 197 min
|
||||||
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||||
|
Nghost: 174.25 ave 181 max 172 min
|
||||||
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||||
|
Neighs: 1755 ave 1789 max 1706 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 7020
|
||||||
|
Ave neighs/atom = 8.775
|
||||||
|
Neighbor list builds = 55
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:00
|
||||||
170
examples/fire/log.10Jan22.fire_mod.g++.1
Normal file
170
examples/fire/log.10Jan22.fire_mod.g++.1
Normal file
@ -0,0 +1,170 @@
|
|||||||
|
LAMMPS (22 Dec 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||||
|
region box block 0 20 0 20 -0.1 0.1
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 800 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 5.0 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_modify shift yes
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.min
|
||||||
|
|
||||||
|
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 2 pad 4
|
||||||
|
|
||||||
|
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 3 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 22 22 1
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/2d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 5 -2.461717 0 2.532033 5.0190509
|
||||||
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||||
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||||
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||||
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||||
|
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||||
|
600 3.3888915 -0.85213743 0 2.532518 15.162759
|
||||||
|
700 3.2123675 -0.67642318 0 2.5319289 16.310565
|
||||||
|
800 3.3016275 -0.76569171 0 2.5318087 15.639335
|
||||||
|
900 3.4639203 -0.92788002 0 2.5317104 14.765912
|
||||||
|
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
|
||||||
|
Loop time of 0.171947 on 1 procs for 1000 steps with 800 atoms
|
||||||
|
|
||||||
|
Performance: 2512398.512 tau/day, 5815.737 timesteps/s, 4.653 Matom-step/s
|
||||||
|
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.10856 | 0.10856 | 0.10856 | 0.0 | 63.13
|
||||||
|
Neigh | 0.044014 | 0.044014 | 0.044014 | 0.0 | 25.60
|
||||||
|
Comm | 0.0042309 | 0.0042309 | 0.0042309 | 0.0 | 2.46
|
||||||
|
Output | 0.00030427 | 0.00030427 | 0.00030427 | 0.0 | 0.18
|
||||||
|
Modify | 0.010256 | 0.010256 | 0.010256 | 0.0 | 5.96
|
||||||
|
Other | | 0.004584 | | | 2.67
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 317 ave 317 max 317 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7743 ave 7743 max 7743 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7743
|
||||||
|
Ave neighs/atom = 9.67875
|
||||||
|
Neighbor list builds = 203
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
#dump_modify 1 every 25
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
min_style fire
|
||||||
|
min_modify alpha0 0.10 integrator verlet
|
||||||
|
minimize 0.0 1.0e-6 10000 10000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Parameters for fire:
|
||||||
|
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||||
|
0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes no
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
1000 0 -0.79078181 0 -0.79078181 12.79527
|
||||||
|
1050 0.078268931 -2.7183168 0 -2.6401457 -0.41989487
|
||||||
|
1100 0.0041272325 -2.843344 0 -2.839222 -1.3055655
|
||||||
|
1150 0.0050029044 -2.8770425 0 -2.8720459 -1.270977
|
||||||
|
1200 0.0025368218 -2.8883676 0 -2.8858339 -1.2772875
|
||||||
|
1250 0.00052248085 -2.8935826 0 -2.8930608 -1.2649988
|
||||||
|
1300 0.0027712804 -2.898842 0 -2.8960742 -1.2669316
|
||||||
|
1350 0.00058765348 -2.9014204 0 -2.9008335 -1.2598231
|
||||||
|
1400 0.00010378673 -2.9041687 0 -2.9040651 -1.2413645
|
||||||
|
1450 0.00023627389 -2.9048032 0 -2.9045672 -1.2352329
|
||||||
|
1500 5.2020247e-05 -2.9057308 0 -2.9056788 -1.2239923
|
||||||
|
1550 1.6800749e-05 -2.9058345 0 -2.9058177 -1.2182086
|
||||||
|
1600 2.5535502e-07 -2.9058623 0 -2.905862 -1.2165945
|
||||||
|
1650 9.0070188e-07 -2.905866 0 -2.9058651 -1.2161655
|
||||||
|
1700 5.2795357e-07 -2.905868 0 -2.9058674 -1.2150157
|
||||||
|
1750 6.4210837e-07 -2.9058696 0 -2.9058689 -1.2132824
|
||||||
|
1800 2.5157801e-08 -2.9058697 0 -2.9058697 -1.2132316
|
||||||
|
1850 5.8718638e-09 -2.9058697 0 -2.9058697 -1.213182
|
||||||
|
1900 2.0591585e-09 -2.9058697 0 -2.9058697 -1.2131855
|
||||||
|
1950 6.7576932e-12 -2.9058697 0 -2.9058697 -1.2131761
|
||||||
|
2000 2.4998566e-13 -2.9058697 0 -2.9058697 -1.2131762
|
||||||
|
2050 8.7057136e-15 -2.9058697 0 -2.9058697 -1.2131761
|
||||||
|
2100 2.5253484e-15 -2.9058697 0 -2.9058697 -1.2131761
|
||||||
|
2117 2.1356326e-15 -2.9058697 0 -2.9058697 -1.2131761
|
||||||
|
Loop time of 0.203389 on 1 procs for 1117 steps with 800 atoms
|
||||||
|
|
||||||
|
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = force tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.790781812776473 -2.90586971958912 -2.9058697195891
|
||||||
|
Force two-norm initial, final = 1905.4669 9.9910235e-07
|
||||||
|
Force max component initial, final = 343.39191 4.5108834e-07
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1117 1127
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.15606 | 0.15606 | 0.15606 | 0.0 | 76.73
|
||||||
|
Neigh | 0.010678 | 0.010678 | 0.010678 | 0.0 | 5.25
|
||||||
|
Comm | 0.002841 | 0.002841 | 0.002841 | 0.0 | 1.40
|
||||||
|
Output | 0.00034344 | 0.00034344 | 0.00034344 | 0.0 | 0.17
|
||||||
|
Modify | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 1.01
|
||||||
|
Other | | 0.03142 | | | 15.45
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 322 ave 322 max 322 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7000 ave 7000 max 7000 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7000
|
||||||
|
Ave neighs/atom = 8.75
|
||||||
|
Neighbor list builds = 54
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:00
|
||||||
171
examples/fire/log.10Jan22.fire_mod.g++.4
Normal file
171
examples/fire/log.10Jan22.fire_mod.g++.4
Normal file
@ -0,0 +1,171 @@
|
|||||||
|
LAMMPS (22 Dec 2022)
|
||||||
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||||
|
using 1 OpenMP thread(s) per MPI task
|
||||||
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
|
||||||
|
region box block 0 20 0 20 -0.1 0.1
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 800 atoms
|
||||||
|
using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
|
||||||
|
create_atoms CPU = 0.000 seconds
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 5.0 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_modify shift yes
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.min
|
||||||
|
|
||||||
|
#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 2 pad 4
|
||||||
|
|
||||||
|
#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 3 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Neighbor list info ...
|
||||||
|
update: every = 1 steps, delay = 0 steps, check = yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 2.8
|
||||||
|
ghost atom cutoff = 2.8
|
||||||
|
binsize = 1.4, bins = 22 22 1
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair lj/cut, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/2d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 5 -2.461717 0 2.532033 5.0190509
|
||||||
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||||
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||||
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||||
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||||
|
500 3.3136053 -0.77935264 0 2.5301106 15.833296
|
||||||
|
600 3.3888915 -0.85213737 0 2.532518 15.162759
|
||||||
|
700 3.2123636 -0.67641846 0 2.5319297 16.31059
|
||||||
|
800 3.3016408 -0.76570603 0 2.5318077 15.639259
|
||||||
|
900 3.4621697 -0.92610292 0 2.5317391 14.773473
|
||||||
|
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
|
||||||
|
Loop time of 0.0582921 on 4 procs for 1000 steps with 800 atoms
|
||||||
|
|
||||||
|
Performance: 7410953.152 tau/day, 17154.984 timesteps/s, 13.724 Matom-step/s
|
||||||
|
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.026637 | 0.027853 | 0.02907 | 0.7 | 47.78
|
||||||
|
Neigh | 0.011437 | 0.011897 | 0.012315 | 0.4 | 20.41
|
||||||
|
Comm | 0.010576 | 0.012231 | 0.013977 | 1.5 | 20.98
|
||||||
|
Output | 0.00014878 | 0.00016013 | 0.00018733 | 0.0 | 0.27
|
||||||
|
Modify | 0.0025786 | 0.0027876 | 0.0030265 | 0.4 | 4.78
|
||||||
|
Other | | 0.003363 | | | 5.77
|
||||||
|
|
||||||
|
Nlocal: 200 ave 202 max 196 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||||
|
Nghost: 170.25 ave 174 max 167 min
|
||||||
|
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||||
|
Neighs: 1934.75 ave 1972 max 1873 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 7739
|
||||||
|
Ave neighs/atom = 9.67375
|
||||||
|
Neighbor list builds = 203
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
#dump_modify 1 every 25
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
min_style fire
|
||||||
|
min_modify alpha0 0.10 integrator verlet
|
||||||
|
minimize 0.0 1.0e-6 10000 10000
|
||||||
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||||
|
Parameters for fire:
|
||||||
|
dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
|
||||||
|
0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes no
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
1000 0 -0.77076863 0 -0.77076863 12.920868
|
||||||
|
1050 0.083653926 -2.7201544 0 -2.636605 -0.44162879
|
||||||
|
1100 0.011699105 -2.8518728 0 -2.8401883 -1.2572628
|
||||||
|
1150 0.0016594974 -2.8681667 0 -2.8665092 -1.2558488
|
||||||
|
1200 0.0026980368 -2.8784907 0 -2.875796 -1.2511263
|
||||||
|
1250 0.0008594386 -2.8862787 0 -2.8854203 -1.270991
|
||||||
|
1300 0.0004852117 -2.8947348 0 -2.8942502 -1.2302856
|
||||||
|
1350 0.00022833499 -2.8958676 0 -2.8956396 -1.2327227
|
||||||
|
1400 0.00022142213 -2.8964897 0 -2.8962685 -1.2247236
|
||||||
|
1450 0.00050366367 -2.9020073 0 -2.9015043 -1.2414459
|
||||||
|
1500 0.00011983262 -2.9030554 0 -2.9029358 -1.2301595
|
||||||
|
1550 8.4362442e-05 -2.9032836 0 -2.9031993 -1.2021906
|
||||||
|
1600 7.443284e-06 -2.903524 0 -2.9035166 -1.1619222
|
||||||
|
1650 4.2650522e-05 -2.9035993 0 -2.9035567 -1.1621255
|
||||||
|
1700 0.00018025754 -2.9053069 0 -2.9051269 -1.144214
|
||||||
|
1750 2.2580576e-05 -2.9055246 0 -2.905502 -1.1307602
|
||||||
|
1800 3.8704621e-06 -2.905546 0 -2.9055421 -1.129084
|
||||||
|
1850 3.9781479e-08 -2.9055464 0 -2.9055464 -1.128623
|
||||||
|
1900 6.0336445e-09 -2.9055465 0 -2.9055465 -1.1284855
|
||||||
|
1950 1.297364e-11 -2.9055465 0 -2.9055465 -1.1284586
|
||||||
|
2000 3.5939211e-11 -2.9055465 0 -2.9055465 -1.128458
|
||||||
|
2050 2.1698591e-12 -2.9055465 0 -2.9055465 -1.1284609
|
||||||
|
2100 1.0656225e-13 -2.9055465 0 -2.9055465 -1.128461
|
||||||
|
2150 7.7665759e-15 -2.9055465 0 -2.9055465 -1.128461
|
||||||
|
2163 3.3402408e-15 -2.9055465 0 -2.9055465 -1.128461
|
||||||
|
Loop time of 0.0692895 on 4 procs for 1163 steps with 800 atoms
|
||||||
|
|
||||||
|
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = force tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.770768629298115 -2.90554646067937 -2.90554646067936
|
||||||
|
Force two-norm initial, final = 1950.9513 9.6790092e-07
|
||||||
|
Force max component initial, final = 374.09844 2.2251427e-07
|
||||||
|
Final line search alpha, max atom move = 0 0
|
||||||
|
Iterations, force evaluations = 1163 1173
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.039105 | 0.040006 | 0.040578 | 0.3 | 57.74
|
||||||
|
Neigh | 0.0030772 | 0.0031564 | 0.0032276 | 0.1 | 4.56
|
||||||
|
Comm | 0.0091339 | 0.0098091 | 0.010809 | 0.6 | 14.16
|
||||||
|
Output | 0.00028287 | 0.00030287 | 0.00036173 | 0.0 | 0.44
|
||||||
|
Modify | 0.00054552 | 0.00055219 | 0.00056166 | 0.0 | 0.80
|
||||||
|
Other | | 0.01546 | | | 22.32
|
||||||
|
|
||||||
|
Nlocal: 200 ave 203 max 196 min
|
||||||
|
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||||
|
Nghost: 172.5 ave 177 max 169 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||||
|
Neighs: 1747.75 ave 1807 max 1700 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 6991
|
||||||
|
Ave neighs/atom = 8.73875
|
||||||
|
Neighbor list builds = 61
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:00
|
||||||
Reference in New Issue
Block a user