forked from lijiext/lammps
543 lines
29 KiB
Groff
543 lines
29 KiB
Groff
LAMMPS (5 Oct 2016)
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# 2d Lennard-Jones melt and subsequent energy minimization,
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# followed by box relaxation to a target stress state
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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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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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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 800 atoms
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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 500 dump.min
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#dump 2 all image 500 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 500 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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1 neighbor list requests
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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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Memory usage per processor = 2.47676 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 5 -2.461717 0 2.532033 5.0190509
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100 3.2788864 -0.74311698 0 2.5316708 15.912832
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200 3.3041082 -0.77000277 0 2.5299752 15.602653
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300 3.3840228 -0.84859211 0 2.5312006 15.188203
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400 3.3916063 -0.85694601 0 2.5304208 15.383853
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500 3.3136053 -0.77935264 0 2.5301106 15.833296
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600 3.3888915 -0.85213737 0 2.532518 15.162759
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700 3.2123636 -0.67641846 0 2.5319297 16.31059
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800 3.3016408 -0.76570603 0 2.5318077 15.639259
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900 3.4621697 -0.92610292 0 2.5317391 14.773473
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1000 3.3058424 -0.77076863 0 2.5309414 15.708171
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Loop time of 0.066087 on 4 procs for 1000 steps with 800 atoms
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Performance: 6536837.061 tau/day, 15131.567 timesteps/s
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98.3% CPU use with 4 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 | 0.032169 | 0.032534 | 0.032995 | 0.2 | 49.23
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Neigh | 0.013092 | 0.013286 | 0.01348 | 0.1 | 20.10
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Comm | 0.011925 | 0.012799 | 0.013343 | 0.5 | 19.37
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Output | 0.00017333 | 0.00018448 | 0.00021172 | 0.1 | 0.28
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Modify | 0.0029421 | 0.0029953 | 0.0030239 | 0.1 | 4.53
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Other | | 0.004288 | | | 6.49
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Nlocal: 200 ave 202 max 196 min
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Histogram: 1 0 0 0 0 0 0 0 2 1
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Nghost: 170.25 ave 174 max 167 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Neighs: 1934.75 ave 1972 max 1873 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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Total # of neighbors = 7739
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Ave neighs/atom = 9.67375
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Neighbor list builds = 203
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Dangerous builds = 0
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# perform the box relaxation by progressively
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# adding more degrees of freedom, for smoother
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# convergence
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neigh_modify delay 0 every 1 check yes
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velocity all create 0.0 1
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thermo 50
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# atoms only
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minimize 1.0e-6 0.001 1000 10000
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Memory usage per processor = 3.60176 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 0 -0.77076863 0 -0.77076863 12.920868
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1050 0 -2.8318266 0 -2.8318266 -1.1892931
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1100 0 -2.8658339 0 -2.8658339 -1.0859975
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1150 0 -2.8788056 0 -2.8788056 -1.1017533
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1200 0 -2.8831122 0 -2.8831122 -1.1004001
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1250 0 -2.8877971 0 -2.8877971 -1.0596414
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1300 0 -2.8887969 0 -2.8887969 -1.0448381
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Loop time of 0.0501025 on 4 procs for 300 steps with 800 atoms
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99.8% CPU use with 4 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-0.770768629298 -2.88879411525 -2.88879694984
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Force two-norm initial, final = 1950.95 0.825241
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Force max component initial, final = 374.098 0.224821
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Final line search alpha, max atom move = 0.410301 0.0922441
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Iterations, force evaluations = 300 595
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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 | 0.030059 | 0.030357 | 0.030755 | 0.2 | 60.59
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Neigh | 0.0037379 | 0.0037849 | 0.0038264 | 0.1 | 7.55
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Comm | 0.0061991 | 0.0067289 | 0.0071735 | 0.5 | 13.43
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Output | 7.3195e-05 | 7.7724e-05 | 8.9407e-05 | 0.1 | 0.16
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Modify | 0.00036192 | 0.00037038 | 0.00037956 | 0.0 | 0.74
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Other | | 0.008784 | | | 17.53
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Nlocal: 200 ave 202 max 196 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Nghost: 172.5 ave 175 max 169 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Neighs: 1757 ave 1793 max 1721 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Total # of neighbors = 7028
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Ave neighs/atom = 8.785
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Neighbor list builds = 59
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Dangerous builds = 0
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# isotropic volume relaxation to hydrostatic target
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fix 3 all box/relax iso 1.5 vmax 1.0e-3
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variable emin equal pe+f_3/atoms
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thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
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# anisotropic volume relaxation to hydrostatic target
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minimize 0.0 10.0e0 10000 100000
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Memory usage per processor = 3.60176 Mbytes
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Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
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1300 0 -2.8887969 -0.93904343 -1.1506328 -0.0037265764 0 -2.8887969
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1350 0 -2.889313 1.555657 1.4414453 -0.025585726 -0.10933729 -2.9986503
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1400 0 -2.8958621 1.5320803 1.476774 0.0041557664 -0.1208966 -3.0167587
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1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 -0.12088872 -3.0171446
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Loop time of 0.0163901 on 4 procs for 103 steps with 800 atoms
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97.6% CPU use with 4 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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-2.88879694984 -3.01714081772 -3.01714455432
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Force two-norm initial, final = 4823.19 9.6427
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Force max component initial, final = 4823.19 3.04698
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Final line search alpha, max atom move = 2.87851e-05 8.77075e-05
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Iterations, force evaluations = 103 161
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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 | 0.0086238 | 0.0087494 | 0.0088425 | 0.1 | 53.38
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Neigh | 0.00099087 | 0.0010223 | 0.0010412 | 0.1 | 6.24
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Comm | 0.0017323 | 0.0018613 | 0.002028 | 0.3 | 11.36
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Output | 7.3195e-05 | 7.4625e-05 | 7.8917e-05 | 0.0 | 0.46
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Modify | 9.7513e-05 | 0.00010496 | 0.00011063 | 0.1 | 0.64
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Other | | 0.004578 | | | 27.93
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Nlocal: 200 ave 202 max 198 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Nghost: 178.25 ave 181 max 175 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Neighs: 1854.75 ave 1878 max 1822 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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Total # of neighbors = 7419
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Ave neighs/atom = 9.27375
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Neighbor list builds = 16
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Dangerous builds = 0
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fix 3 all box/relax aniso 1.5 vmax 1.0e-3
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minimize 0.0 10.0 10000 100000
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Memory usage per processor = 3.60176 Mbytes
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Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
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1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 0 -2.8962558
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1404 0 -2.8963678 1.49615 1.499767 0.0037848845 9.6365079e-05 -2.8962714
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Loop time of 0.000319898 on 4 procs for 1 steps with 800 atoms
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0.0% CPU use with 4 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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-2.8962558314 -2.8962558314 -2.89627142801
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Force two-norm initial, final = 35.4271 9.77898
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Force max component initial, final = 25.6271 3.39863
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Final line search alpha, max atom move = 3.90213e-05 0.000132619
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Iterations, force evaluations = 1 2
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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 | 0.00016475 | 0.0001657 | 0.00016618 | 0.0 | 51.80
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 2.9802e-05 | 3.1531e-05 | 3.4094e-05 | 0.0 | 9.86
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 2.1458e-06 | 2.563e-06 | 3.3379e-06 | 0.0 | 0.80
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Other | | 0.0001201 | | | 37.54
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Nlocal: 200 ave 202 max 197 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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Nghost: 178.25 ave 180 max 176 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Neighs: 1847 ave 1872 max 1822 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Total # of neighbors = 7388
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Ave neighs/atom = 9.235
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Neighbor list builds = 0
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Dangerous builds = 0
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# anisotropic volume relaxation to non-hydrostatic target
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fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
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minimize 0.0 10.0 10000 100000
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Memory usage per processor = 3.60176 Mbytes
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Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
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1404 0 -2.8963678 1.49615 1.499767 0.0037848845 -7.1054274e-17 -2.8963678
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1450 0 -2.8925305 0.94584654 2.0945709 -0.029336194 -0.016086454 -2.9086169
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1500 0 -2.8975934 1.0123866 2.009477 -0.036498498 -0.01841842 -2.9160118
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1550 0 -2.903576 1.0046986 1.9380791 -0.037683327 -0.020970768 -2.9245468
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1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 -0.024234721 -2.9303646
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Loop time of 0.0294311 on 4 procs for 188 steps with 800 atoms
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101.1% CPU use with 4 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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-2.89636779309 -2.93027409874 -2.93036456323
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Force two-norm initial, final = 622.345 9.97488
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Force max component initial, final = 441.816 3.5534
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Final line search alpha, max atom move = 4.49831e-05 0.000159843
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Iterations, force evaluations = 188 295
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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 | 0.016194 | 0.016255 | 0.0163 | 0.0 | 55.23
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Neigh | 0.00050688 | 0.0005179 | 0.00053 | 0.0 | 1.76
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Comm | 0.0030935 | 0.0031458 | 0.0031939 | 0.1 | 10.69
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Output | 0.00011897 | 0.00012201 | 0.00013018 | 0.0 | 0.41
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Modify | 0.00016952 | 0.0001781 | 0.00018668 | 0.0 | 0.61
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Other | | 0.009212 | | | 31.30
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Nlocal: 200 ave 202 max 196 min
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Histogram: 1 0 0 0 0 0 0 0 2 1
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Nghost: 179.5 ave 183 max 176 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Neighs: 1862.5 ave 1893 max 1821 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Total # of neighbors = 7450
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Ave neighs/atom = 9.3125
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Neighbor list builds = 8
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Dangerous builds = 0
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minimize 0.0 1.0 10000 100000
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Memory usage per processor = 3.60176 Mbytes
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Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
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1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 3.5527137e-17 -2.9061298
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1600 0 -2.9046586 1.0529014 2.0593731 -0.050860896 -0.0020973121 -2.9067559
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1650 0 -2.9077781 0.98217454 2.0557227 -0.053762924 -0.0037318755 -2.91151
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1700 0 -2.911189 0.94319026 2.0024059 -0.048920328 -0.0038748811 -2.9150639
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1750 0 -2.9164651 0.94353792 1.9550633 -0.029155121 -0.0061062511 -2.9225713
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1800 0 -2.9184486 0.98650677 2.0009524 -0.0078670444 -0.0093780731 -2.9278267
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1850 0 -2.9212867 1.0498564 1.9603902 0.010111603 -0.010488406 -2.9317751
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1900 0 -2.9213403 0.99740355 2.0425934 0.026161958 -0.014050539 -2.9353909
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1950 0 -2.9266889 0.99152482 1.9933997 0.03409256 -0.015614063 -2.942303
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2000 0 -2.9285908 1.0350107 2.0275013 0.033065933 -0.019303075 -2.9478939
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2050 0 -2.9304105 0.96637822 1.9834345 0.026336793 -0.020013699 -2.9504242
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2100 0 -2.9330357 0.97845141 1.9025015 0.021574938 -0.019779787 -2.9528155
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2150 0 -2.9331851 0.99675158 2.0074323 -0.0065532256 -0.02481578 -2.9580009
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2200 0 -2.9368641 0.98438888 1.9246359 -0.019231932 -0.025247992 -2.962112
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2250 0 -2.939513 1.0279353 1.9269466 -0.023572931 -0.027689455 -2.9672025
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2300 0 -2.942156 0.94637839 2.0082098 -0.021822127 -0.031345014 -2.973501
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2350 0 -2.948735 0.93651267 1.9760466 -0.022735061 -0.032992594 -2.9817275
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2400 0 -2.9511278 0.99314345 1.9385123 -0.016972758 -0.032842878 -2.9839707
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2450 0 -2.9533012 0.97729639 2.0154201 -0.015641052 -0.035591247 -2.9888925
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2500 0 -2.954422 1.0349465 2.0120139 -0.019420841 -0.036210665 -2.9906327
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2550 0 -2.9575726 0.99530485 1.9284884 -0.016807344 -0.034822839 -2.9923955
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2600 0 -2.9573298 0.97329576 2.0164988 -0.01795058 -0.036637536 -2.9939673
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2650 0 -2.9593898 1.0203573 1.9464484 -0.020216394 -0.035748408 -2.9951382
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2700 0 -2.960177 0.96566571 2.0425296 0.0035371639 -0.037754691 -2.9979317
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2750 0 -2.9629231 1.0117643 1.9542228 0.02632338 -0.036929577 -2.9998526
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2800 0 -2.9657029 0.92990254 1.937087 0.017338918 -0.037267648 -3.0029706
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2850 0 -2.9658958 0.91635927 1.9894507 0.019284324 -0.038677428 -3.0045732
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2900 0 -2.965953 0.9735388 2.0220848 0.02052448 -0.040410779 -3.0063638
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2950 0 -2.9674506 1.0026034 1.9615451 0.018621661 -0.040233908 -3.0076845
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3000 0 -2.9681703 0.95627387 1.9536224 0.012057729 -0.041412351 -3.0095827
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3050 0 -2.9686102 0.94751435 1.9576194 0.0092272739 -0.042069932 -3.0106801
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3100 0 -2.9688024 0.94009207 1.9632077 0.00083680762 -0.04264597 -3.0114483
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3150 0 -2.9689839 0.94565802 1.967564 -0.00031007068 -0.0432371 -3.012221
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3200 0 -2.9694532 0.95670917 1.9517533 0.004846097 -0.043402976 -3.0128562
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3250 0 -2.9691757 0.98229076 1.944547 0.0041700186 -0.044427988 -3.0136037
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3300 0 -2.9688471 1.0032058 1.9262141 -0.026504883 -0.046396712 -3.0152438
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3350 0 -2.9696022 0.95533401 2.0105577 -0.025342982 -0.049074731 -3.0186769
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3400 0 -2.9731784 0.98985638 1.94557 -0.02748758 -0.050096034 -3.0232744
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3450 0 -2.974309 1.0513691 1.9998728 -0.020391151 -0.053374636 -3.0276836
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3500 0 -2.9765721 0.92595096 1.9633667 -0.020063084 -0.052822995 -3.0293951
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3550 0 -2.9777457 0.93450229 1.9995925 -0.013662027 -0.055309483 -3.0330551
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3600 0 -2.9806963 0.97640261 1.9283298 -0.0027545827 -0.05512979 -3.0358261
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3650 0 -2.9807118 0.93736872 1.9944251 0.0082873538 -0.056469091 -3.0371809
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3700 0 -2.9831586 1.0685131 2.0595128 0.06305966 -0.059015668 -3.0421743
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3750 0 -2.9875796 0.91547454 2.0024827 0.065982869 -0.058535211 -3.0461148
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3800 0 -2.9898449 0.93958431 1.9413764 0.05523992 -0.058407873 -3.0482528
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3850 0 -2.9903134 0.93830475 1.9849576 0.045612541 -0.059283499 -3.0495969
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3900 0 -2.9909848 0.9648608 1.994041 0.029853801 -0.059730698 -3.0507155
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3950 0 -2.9920567 1.0174164 1.9831331 0.02751284 -0.060321142 -3.0523778
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4000 0 -2.9931559 1.054449 2.0273684 0.025820071 -0.061814098 -3.05497
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4050 0 -2.9967814 1.0336441 1.9607185 0.0080753355 -0.061169081 -3.0579505
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4100 0 -2.996981 0.97811615 1.9997583 -0.0019083765 -0.062392266 -3.0593732
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4150 0 -2.9983301 0.991139 1.9758294 -0.016110953 -0.062441222 -3.0607713
|
|
4200 0 -2.9995915 1.0106869 1.94477 -0.031095458 -0.062510217 -3.0621017
|
|
4250 0 -3.0001063 1.0128218 1.9591959 -0.040593262 -0.063330573 -3.0634368
|
|
4300 0 -3.0004474 1.0307974 2.0014391 -0.02845165 -0.064737002 -3.0651844
|
|
4350 0 -3.0023551 0.94191501 1.9833078 -0.025720298 -0.064657395 -3.0670125
|
|
4400 0 -3.0034901 0.92627522 1.9930372 -0.029253399 -0.065165877 -3.068656
|
|
4450 0 -3.0043084 0.94822317 1.9935963 -0.031195651 -0.065572365 -3.0698807
|
|
4500 0 -3.0046609 0.96345675 2.0190707 -0.039549039 -0.066952817 -3.0716137
|
|
4550 0 -3.0065584 1.0311919 1.9866639 -0.038624939 -0.067227259 -3.0737856
|
|
4600 0 -3.0087629 0.92310969 1.9583359 -0.035110538 -0.066754503 -3.0755174
|
|
4650 0 -3.0091217 1.0423151 1.9721517 -0.034927703 -0.068388691 -3.0775104
|
|
4700 0 -3.0114997 0.99672323 1.9830988 -0.048241072 -0.070376893 -3.0818766
|
|
4750 0 -3.0157144 0.93005562 1.9478873 -0.041212478 -0.070661825 -3.0863762
|
|
4800 0 -3.0170643 0.94982686 1.9707107 -0.016217397 -0.071816245 -3.0888806
|
|
4850 0 -3.0187449 0.96472623 1.9601211 -0.015502505 -0.072690566 -3.0914355
|
|
4900 0 -3.0187912 0.96300066 1.9632806 -0.013507355 -0.073036437 -3.0918277
|
|
4950 0 -3.0186022 0.95642396 1.9621686 0.00054760573 -0.073428768 -3.0920309
|
|
5000 0 -3.0183836 0.9494408 1.9520187 0.015769055 -0.074225535 -3.0926091
|
|
5050 0 -3.0182793 0.94895214 1.9567982 0.013131143 -0.074585191 -3.0928645
|
|
5100 0 -3.0181701 0.94187261 1.9560213 0.0077456348 -0.074917521 -3.0930876
|
|
5150 0 -3.0177645 0.93541836 1.96018 -0.0071875906 -0.075709553 -3.0934741
|
|
5200 0 -3.0178922 0.92272827 1.9365084 0.00055102294 -0.076432947 -3.0943251
|
|
5250 0 -3.0196541 0.99625947 1.9913119 -0.031679622 -0.078732819 -3.0983869
|
|
5300 0 -3.0244724 0.93077516 1.9153792 -0.028418358 -0.077643158 -3.1021155
|
|
5350 0 -3.025691 0.95290818 1.9263259 0.0018721029 -0.078001949 -3.103693
|
|
5400 0 -3.0256873 0.95659054 1.9606014 -0.010278289 -0.079028106 -3.1047154
|
|
5450 0 -3.0254641 0.9498986 1.9647294 -0.014184683 -0.07984313 -3.1053072
|
|
5500 0 -3.0246542 0.95996989 1.9814976 -0.018179831 -0.080970098 -3.1056243
|
|
5550 0 -3.0239232 0.98579742 1.9735322 -0.025560182 -0.082383595 -3.1063068
|
|
5600 0 -3.0237848 0.9479909 2.0195426 0.0030195864 -0.084189849 -3.1079746
|
|
5650 0 -3.0268106 0.94766402 1.964692 0.010752186 -0.083892975 -3.1107036
|
|
5700 0 -3.0278767 0.97021681 1.9671324 0.027681234 -0.084443887 -3.1123206
|
|
5750 0 -3.0303934 0.96494193 1.9497379 0.039647978 -0.084344583 -3.114738
|
|
5800 0 -3.0306454 0.9752013 1.9521019 0.05693752 -0.084567064 -3.1152124
|
|
5850 0 -3.0310671 0.95652383 1.9572113 0.068831395 -0.084556099 -3.1156232
|
|
5900 0 -3.0313081 0.95538786 1.9578087 0.07883359 -0.084550262 -3.1158584
|
|
5950 0 -3.0314843 0.95333099 1.9487315 0.085926517 -0.084409813 -3.1158941
|
|
6000 0 -3.0314748 0.9544137 1.9511524 0.10185896 -0.084510085 -3.1159848
|
|
6050 0 -3.0313105 0.9590106 1.959899 0.10814531 -0.084790331 -3.1161008
|
|
6100 0 -3.0313244 0.9580272 1.9605104 0.10879691 -0.08493735 -3.1162617
|
|
6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -0.084945274 -3.1162837
|
|
Loop time of 0.833589 on 4 procs for 4538 steps with 800 atoms
|
|
|
|
99.7% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2.90612984251 -3.11628366855 -3.11628369961
|
|
Force two-norm initial, final = 21.7981 0.937604
|
|
Force max component initial, final = 14.4511 0.431389
|
|
Final line search alpha, max atom move = 0.000547499 0.000236185
|
|
Iterations, force evaluations = 4538 8462
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.45739 | 0.47006 | 0.47928 | 1.2 | 56.39
|
|
Neigh | 0.006587 | 0.0068482 | 0.0069439 | 0.2 | 0.82
|
|
Comm | 0.089155 | 0.097262 | 0.11111 | 2.7 | 11.67
|
|
Output | 0.0035946 | 0.0036807 | 0.0039296 | 0.2 | 0.44
|
|
Modify | 0.0051167 | 0.0053424 | 0.005434 | 0.2 | 0.64
|
|
Other | | 0.2504 | | | 30.04
|
|
|
|
Nlocal: 200 ave 203 max 197 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
Nghost: 181.5 ave 183 max 181 min
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
|
Neighs: 1814.25 ave 1838 max 1768 min
|
|
Histogram: 1 0 0 0 0 0 0 1 0 2
|
|
|
|
Total # of neighbors = 7257
|
|
Ave neighs/atom = 9.07125
|
|
Neighbor list builds = 104
|
|
Dangerous builds = 0
|
|
|
|
minimize 0.0 1.0e-2 10000 100000
|
|
Memory usage per processor = 3.60176 Mbytes
|
|
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
|
|
6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -3.5527137e-17 -3.0313384
|
|
6150 0 -3.0304428 0.9947235 1.9969091 0.10935746 -0.00091797415 -3.0313608
|
|
6200 0 -3.0303022 1.0001878 2.000297 0.10984247 -0.0010859161 -3.0313882
|
|
6250 0 -3.0303474 0.99938469 1.9997606 0.10892851 -0.0010447278 -3.0313921
|
|
6300 0 -3.030364 0.99909678 1.9994518 0.10814831 -0.0010293495 -3.0313933
|
|
6350 0 -3.0303717 0.99985291 1.9992837 0.1079772 -0.0010221246 -3.0313938
|
|
6400 0 -3.0303643 0.99996396 1.9996376 0.10768185 -0.0010298963 -3.0313942
|
|
6450 0 -3.0303548 1.0000119 1.9998057 0.10740047 -0.0010396613 -3.0313944
|
|
6500 0 -3.0303565 0.99994354 1.9997054 0.10745687 -0.0010380365 -3.0313945
|
|
6550 0 -3.0303597 0.99997619 1.99973 0.10757709 -0.0010348341 -3.0313946
|
|
6600 0 -3.0303627 0.99989601 1.9997112 0.10753202 -0.0010319717 -3.0313947
|
|
6650 0 -3.0303601 0.99996966 1.9998692 0.10746847 -0.0010345994 -3.0313947
|
|
6700 0 -3.0303593 0.9999198 1.9999738 0.10750063 -0.001035439 -3.0313948
|
|
6750 0 -3.030358 0.99984873 1.9999385 0.10758609 -0.0010368344 -3.0313948
|
|
6800 0 -3.0303557 0.99989034 1.999929 0.10766313 -0.0010390742 -3.0313948
|
|
6850 0 -3.0303539 0.99997112 1.9999636 0.10767624 -0.0010409153 -3.0313948
|
|
6900 0 -3.0303556 0.99996801 1.9998614 0.10770653 -0.0010392495 -3.0313948
|
|
6950 0 -3.0303537 0.99999067 1.999933 0.10772838 -0.0010411386 -3.0313949
|
|
7000 0 -3.0303521 0.99997861 1.9999979 0.1077447 -0.001042745 -3.0313949
|
|
7050 0 -3.0303524 0.99996541 1.9999799 0.1077349 -0.0010424959 -3.0313949
|
|
7100 0 -3.0303525 0.99999438 1.9999815 0.10775527 -0.0010423842 -3.0313949
|
|
7150 0 -3.0303535 0.99998124 1.9999354 0.10775281 -0.0010413311 -3.0313949
|
|
7200 0 -3.0303532 0.99999763 1.9999874 0.10772418 -0.001041638 -3.0313949
|
|
7250 0 -3.0303539 0.99996105 1.9999842 0.10772361 -0.001041024 -3.0313949
|
|
7300 0 -3.0303535 0.99998962 1.9999966 0.10770842 -0.001041396 -3.0313949
|
|
7350 0 -3.0303535 1.0000095 1.9999958 0.10769735 -0.0010413981 -3.0313949
|
|
7400 0 -3.0303541 1.0000005 1.9999858 0.1076965 -0.0010408177 -3.0313949
|
|
7450 0 -3.030354 1.000003 1.9999931 0.10769929 -0.0010409352 -3.0313949
|
|
7500 0 -3.0303537 1.0000034 1.9999885 0.10769864 -0.0010411458 -3.0313949
|
|
7550 0 -3.0303533 1.0000018 1.9999949 0.10769873 -0.0010415749 -3.0313949
|
|
7600 0 -3.0303529 1.0000017 2.0000034 0.10770161 -0.0010419517 -3.0313949
|
|
7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 -0.0010421819 -3.0313949
|
|
Loop time of 0.279601 on 4 procs for 1477 steps with 800 atoms
|
|
|
|
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-3.03133842556 -3.03139488756 -3.03139488756
|
|
Force two-norm initial, final = 51.7975 0.00951208
|
|
Force max component initial, final = 38.3845 0.00429369
|
|
Final line search alpha, max atom move = 0.165786 0.000711832
|
|
Iterations, force evaluations = 1477 2954
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.15759 | 0.16061 | 0.16246 | 0.5 | 57.44
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.026405 | 0.029149 | 0.033293 | 1.5 | 10.43
|
|
Output | 0.0011969 | 0.0012203 | 0.0012867 | 0.1 | 0.44
|
|
Modify | 0.0017877 | 0.0018381 | 0.0019131 | 0.1 | 0.66
|
|
Other | | 0.08679 | | | 31.04
|
|
|
|
Nlocal: 200 ave 203 max 197 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
Nghost: 181.5 ave 183 max 181 min
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
|
Neighs: 1815.5 ave 1838 max 1771 min
|
|
Histogram: 1 0 0 0 0 0 0 1 0 2
|
|
|
|
Total # of neighbors = 7262
|
|
Ave neighs/atom = 9.0775
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
# Final refinement uses nreset to eliminate stress offset
|
|
|
|
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
|
|
|
|
minimize 0.0 1.0e-4 10000 100000
|
|
Memory usage per processor = 3.60176 Mbytes
|
|
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
|
|
7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 3.5527137e-17 -3.0303527
|
|
7650 0 -3.030353 0.9999904 2.0000076 0.10770145 2.9878713e-07 -3.0303527
|
|
7700 0 -3.0303532 1.0000001 1.9999991 0.10770283 4.6315231e-07 -3.0303527
|
|
7750 0 -3.0303531 1.0000061 2.0000052 0.10770517 2.2696958e-08 -3.0303531
|
|
7800 0 -3.0303533 0.99999944 1.999999 0.10770496 1.5707701e-07 -3.0303531
|
|
7850 0 -3.0303533 0.99999877 1.9999985 0.10770396 4.6999275e-08 -3.0303532
|
|
7900 0 -3.0303533 0.99999936 2 0.10770371 6.8328929e-09 -3.0303532
|
|
7950 0 -3.0303532 0.99999993 2.0000004 0.10770354 -1.6637037e-08 -3.0303533
|
|
8000 0 -3.0303532 1.0000004 2.0000006 0.10770361 -2.6542248e-08 -3.0303533
|
|
8050 0 -3.0303532 1.0000003 2.0000002 0.1077037 1.7569483e-10 -3.0303532
|
|
8100 0 -3.0303532 1.0000002 2.0000001 0.10770386 3.0847712e-09 -3.0303532
|
|
8150 0 -3.0303532 1.0000003 2.0000002 0.10770398 -1.4421314e-09 -3.0303532
|
|
8200 0 -3.0303532 1.0000001 2.0000001 0.10770407 7.0744514e-10 -3.0303532
|
|
8201 0 -3.0303532 0.99999993 2 0.10770406 3.9670625e-09 -3.0303532
|
|
Loop time of 0.118568 on 4 procs for 594 steps with 800 atoms
|
|
|
|
99.7% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-3.03035270564 -3.0303532347 -3.0303532347
|
|
Force two-norm initial, final = 0.0165847 8.42164e-05
|
|
Force max component initial, final = 0.0112809 5.39223e-05
|
|
Final line search alpha, max atom move = 1 5.39223e-05
|
|
Iterations, force evaluations = 594 1188
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.063769 | 0.065702 | 0.068746 | 0.7 | 55.41
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.011877 | 0.015052 | 0.017311 | 1.6 | 12.69
|
|
Output | 0.0004735 | 0.00048357 | 0.00051045 | 0.1 | 0.41
|
|
Modify | 0.00073504 | 0.00075912 | 0.00081396 | 0.1 | 0.64
|
|
Other | | 0.03657 | | | 30.84
|
|
|
|
Nlocal: 200 ave 203 max 197 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
Nghost: 181.5 ave 183 max 181 min
|
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
|
Neighs: 1816.25 ave 1841 max 1772 min
|
|
Histogram: 1 0 0 0 0 0 1 0 1 1
|
|
|
|
Total # of neighbors = 7265
|
|
Ave neighs/atom = 9.08125
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
Total wall time: 0:00:01
|