72 lines
3.5 KiB
Plaintext
72 lines
3.5 KiB
Plaintext
LAMMPS (6 Jul 2017)
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units real
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atom_style charge
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atom_modify map array
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atom_modify sort 0 0.0
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read_data data.diamond
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triclinic box = (0 0 0) to (7.134 7.134 7.134) with tilt (0 0 0)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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64 atoms
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reading velocities ...
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64 velocities
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neighbor 1.0 bin
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neigh_modify delay 0 every 5 check no
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fix 1 all nve
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fix 2 all external pf/callback 1 1
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fix_modify 2 energy yes
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thermo_style custom step temp etotal ke pe lx ly lz pxx pyy pzz press
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thermo 1
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timestep 0.5
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run 10
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Neighbor list info ...
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update every 5 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 0
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ghost atom cutoff = 0
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binsize = 7.134, bins = 1 1 1
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0 neighbor lists, perpetual/occasional/extra = 0 0 0
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Per MPI rank memory allocation (min/avg/max) = 2.3 | 2.3 | 2.3 Mbytes
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Step Temp TotEng KinEng PotEng Lx Ly Lz Pxx Pyy Pzz Press
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0 298.24835 -69593.587 56.008365 -69649.595 7.134 7.134 7.134 -19980.19 -21024.038 -21097.458 -20700.562
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1 295.24358 -69593.585 55.444098 -69649.029 7.134 7.134 7.134 -19778.833 -20799.657 -20854.156 -20477.549
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2 286.37211 -69593.58 53.778115 -69647.358 7.134 7.134 7.134 -19227.52 -20177.28 -20176.12 -19860.306
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3 272.062 -69593.572 51.090804 -69644.663 7.134 7.134 7.134 -18360.869 -19189.684 -19100.021 -18883.525
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4 253.01834 -69593.561 47.514575 -69641.075 7.134 7.134 7.134 -17198.143 -17855.03 -17652.036 -17568.403
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5 230.19242 -69593.547 43.228073 -69636.775 7.134 7.134 7.134 -15750.247 -16183.764 -15854.145 -15929.386
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6 204.71787 -69593.533 38.44418 -69631.977 7.134 7.134 7.134 -14083.498 -14247.434 -13789.835 -14040.256
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7 177.82397 -69593.518 33.393748 -69626.911 7.134 7.134 7.134 -12340.963 -12202.878 -11623.171 -12055.671
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8 150.76736 -69593.503 28.312758 -69621.816 7.134 7.134 7.134 -10637.824 -10180.827 -9495.0496 -10104.567
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9 124.7737 -69593.49 23.431383 -69616.921 7.134 7.134 7.134 -9113.3842 -8339.0492 -7572.8076 -8341.747
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10 100.98183 -69593.478 18.963481 -69612.442 7.134 7.134 7.134 -7833.9349 -6756.9749 -5945.8968 -6845.6022
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Loop time of 2.20497 on 1 procs for 10 steps with 64 atoms
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Performance: 0.196 ns/day, 122.499 hours/ns, 4.535 timesteps/s
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0.2% 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 | 0 | 0 | 0.0 | 0.00
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Neigh | 1.4305e-06 | 1.4305e-06 | 1.4305e-06 | 0.0 | 0.00
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Comm | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00
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Output | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.03
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Modify | 2.2042 | 2.2042 | 2.2042 | 0.0 | 99.96
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Other | | 6.533e-05 | | | 0.00
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Nlocal: 64 ave 64 max 64 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 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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Neighs: 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 = 0
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Ave neighs/atom = 0
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Neighbor list builds = 2
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Dangerous builds not checked
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Total wall time: 0:00:02
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