rename some examples folders
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Axel Kohlmeyer
171
examples/USER-MISC/cauchy/log.2Jun2020.cauchystat.g++.1
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171
examples/USER-MISC/cauchy/log.2Jun2020.cauchystat.g++.1
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LAMMPS (2 Jun 2020)
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using 1 OpenMP thread(s) per MPI task
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units metal
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atom_style atomic
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atom_modify map array
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# Box and atom positions:
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boundary p p p
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# Defining lattice and creating simulation
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# box with atoms inside
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lattice fcc 4.05
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Lattice spacing in x,y,z = 4.05 4.05 4.05
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region simbox prism 0 5 0 5 0 5 0 0 0 units lattice
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create_box 2 simbox
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Created triclinic box = (0.0 0.0 0.0) to (20.25 20.25 20.25) with tilt (0.0 0.0 0.0)
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1 by 1 by 1 MPI processor grid
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create_atoms 2 box
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Created 500 atoms
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create_atoms CPU = 0.000 seconds
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# Atomic mass:
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mass 1 58.69
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mass 2 26.98154
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# Potential, Al fcc crystal
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pair_style eam/alloy
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pair_coeff * * NiAlH_jea.eam.alloy Ni Al
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Reading potential file NiAlH_jea.eam.alloy with DATE: 2007-11-30
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neigh_modify delay 5
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thermo 100
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thermo_style custom step temp pxx pyy pzz pxy pxz pyz
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compute cna all cna/atom 2.8
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fix 1 all npt/cauchy temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none alpha 0.001 continue no
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Using fix npt/cauchy with alpha=0.001000
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this is NOT a continuation run
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# dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna
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timestep 0.002
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variable px equal pxx
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variable py equal pyy
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variable pz equal pzz
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variable sxy equal pxy
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variable sxz equal pxz
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variable syz equal pyz
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variable t equal temp
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fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt
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variable lx equal lx
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variable ly equal ly
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variable lz equal ly
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variable xy equal xy
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variable xz equal xz
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variable yz equal yz
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fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt
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velocity all create 1200 4928459 rot yes dist gaussian
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run 1000
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Neighbor list info ...
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update every 1 steps, delay 5 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 7.65
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ghost atom cutoff = 7.65
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binsize = 3.825, bins = 6 6 6
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair eam/alloy, perpetual
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attributes: half, newton on
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pair build: half/bin/newton/tri
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stencil: half/bin/3d/newton/tri
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bin: standard
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(2) compute cna/atom, occasional
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 4.04 | 4.04 | 4.04 Mbytes
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Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
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0 1200 9859.2374 9729.7389 10279.526 -110.10907 -391.60768 295.10918
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100 461.95579 11262.405 9918.4702 7373.1896 1389.9833 -165.54737 -128.04989
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200 452.7497 4758.0631 6285.2022 9593.9725 389.15901 835.71435 -1853.9679
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300 451.50974 7980.6036 7524.3514 9584.5276 297.33672 -154.88768 -1927.573
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400 461.52812 5074.9544 4877.0864 2689.9029 389.66084 224.44814 563.12739
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500 458.17416 7672.6668 5358.5073 4670.0236 -1251.047 1175.8268 -373.96822
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600 461.28593 3629.8562 7265.1611 6970.1746 523.3139 1295.8252 -121.17116
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700 466.86592 5224.2421 4121.434 4368.4226 230.85768 -65.765274 -1271.8354
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800 491.38828 -233.79818 2799.6028 5023.998 919.08469 -411.66796 422.33219
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900 473.16465 6486.5426 4028.6955 2503.9771 451.96928 1309.8322 -557.83472
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1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883
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Loop time of 0.667831 on 1 procs for 1000 steps with 500 atoms
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Performance: 258.748 ns/day, 0.093 hours/ns, 1497.385 timesteps/s
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99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.60535 | 0.60535 | 0.60535 | 0.0 | 90.64
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Neigh | 0.031207 | 0.031207 | 0.031207 | 0.0 | 4.67
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Comm | 0.0072828 | 0.0072828 | 0.0072828 | 0.0 | 1.09
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Output | 0.00013593 | 0.00013593 | 0.00013593 | 0.0 | 0.02
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Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 3.25
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Other | | 0.002176 | | | 0.33
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2017 ave 2017 max 2017 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 24689 ave 24689 max 24689 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 24689
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Ave neighs/atom = 49.378
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Neighbor list builds = 34
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Dangerous builds = 0
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fix 1 all npt/cauchy temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none alpha 0.001 continue yes
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Using fix npt/cauchy with alpha=0.001000
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this is a continuation run
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run 1000
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Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes
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Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
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1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883
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1100 471.04772 5593.1614 5874.9866 3608.9922 -1861.938 459.86813 -813.36883
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1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2197 -1285.2197 748.05138
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1300 465.46146 4909.5722 2880.9183 4995.0092 -2860.6934 -895.40937 -382.07529
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1400 508.53262 92.575576 3722.114 557.50955 -3121.7616 349.61453 194.50883
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1500 498.3458 -5755.2341 -3798.1481 -1445.2041 -3218.0889 1733.9101 -555.96313
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1600 546.45888 -257.8015 407.74313 -39.808565 -3578.1152 1438.3545 -1710.3112
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1700 570.72803 -2951.9777 -622.89115 1138.4111 -4573.8049 -984.65144 2906.3201
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1800 650.7567 6086.093 1111.3418 1726.5919 -3504.6481 1140.9639 414.77939
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1900 690.31291 2762.9298 -609.22637 289.53512 -3788.5686 -1307.3139 759.83909
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2000 724.0376 -676.49959 522.5367 -468.29812 -6602.9226 -1712.1389 46.769914
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Loop time of 0.665662 on 1 procs for 1000 steps with 500 atoms
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Performance: 259.591 ns/day, 0.092 hours/ns, 1502.265 timesteps/s
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99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.56182 | 0.56182 | 0.56182 | 0.0 | 84.40
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Neigh | 0.069662 | 0.069662 | 0.069662 | 0.0 | 10.47
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Comm | 0.0090612 | 0.0090612 | 0.0090612 | 0.0 | 1.36
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Output | 0.00015483 | 0.00015483 | 0.00015483 | 0.0 | 0.02
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Modify | 0.02264 | 0.02264 | 0.02264 | 0.0 | 3.40
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Other | | 0.00232 | | | 0.35
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2044 ave 2044 max 2044 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 23800 ave 23800 max 23800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 23800
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Ave neighs/atom = 47.6
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Neighbor list builds = 77
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Dangerous builds = 0
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Total wall time: 0:00:01
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