548 lines
23 KiB
Groff
548 lines
23 KiB
Groff
LAMMPS (30 Nov 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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# Simple regression tests for threebody potentials
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# NOTE: These are not intended to represent real materials
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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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boundary p p p
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atom_modify sort 0 0.0
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# temperature
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variable t equal 1800.0
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# cubic diamond unit cell
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variable a equal 5.431
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lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
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lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
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Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
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region myreg block 0 4 0 4 0 4
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create_box 8 myreg
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Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 region myreg basis 1 1 basis 2 2 basis 3 3 basis 4 4 basis 5 5 basis 6 6 basis 7 7 basis 8 8
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Created 512 atoms
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create_atoms CPU = 0.000 seconds
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mass * 28.06
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velocity all create $t 5287287 loop geom
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velocity all create 1800 5287287 loop geom
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# Equilibrate using Stillinger-Weber model for silicon
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pair_style sw
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pair_coeff * * Si.sw Si Si Si Si Si Si Si Si
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Reading sw potential file Si.sw with DATE: 2007-06-11
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix 1 all nvt temp 1800 $t 0.1
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fix 1 all nvt temp 1800 1800 0.1
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fix_modify 1 energy yes
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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run 100
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4.77118
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ghost atom cutoff = 4.77118
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binsize = 2.38559, bins = 10 10 10
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair sw, perpetual
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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) = 2.983 | 2.983 | 2.983 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1800 -2220.3392 0 -2101.4457 12358.626
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10 1006.0192 -2167.7053 0 -2101.3286 13892.426
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20 588.26396 -2139.7132 0 -2101.3117 11295.566
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30 990.55956 -2165.2164 0 -2101.3931 6279.0239
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40 700.12917 -2144.4279 0 -2101.3427 5594.2388
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50 523.64239 -2131.7796 0 -2101.3122 6013.0994
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60 989.47092 -2161.3716 0 -2101.3839 5819.2688
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70 877.27433 -2152.4432 0 -2101.3461 9116.6569
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80 800.80221 -2146.1371 0 -2101.313 11995.66
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90 1293.9689 -2176.9021 0 -2101.3848 11692.45
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100 1112.9699 -2162.7259 0 -2101.3478 12263.758
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Loop time of 0.092666 on 1 procs for 100 steps with 512 atoms
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Performance: 93.238 ns/day, 0.257 hours/ns, 1079.144 timesteps/s
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99.1% 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 | 0.089633 | 0.089633 | 0.089633 | 0.0 | 96.73
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Neigh | 0.001474 | 0.001474 | 0.001474 | 0.0 | 1.59
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Comm | 0.00041 | 0.00041 | 0.00041 | 0.0 | 0.44
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Output | 0.000153 | 0.000153 | 0.000153 | 0.0 | 0.17
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Modify | 0.000782 | 0.000782 | 0.000782 | 0.0 | 0.84
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Other | | 0.000214 | | | 0.23
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Nlocal: 512.000 ave 512 max 512 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1017.00 ave 1017 max 1017 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 13988.0 ave 13988 max 13988 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 13988
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Ave neighs/atom = 27.320312
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Neighbor list builds = 2
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Dangerous builds = 0
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write_restart restart.equil
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System init for write_restart ...
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# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
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clear
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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read_restart restart.equil
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Reading restart file ...
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restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
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restoring atom style atomic from restart
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
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1 by 1 by 1 MPI processor grid
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pair style sw stores no restart info
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512 atoms
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read_restart CPU = 0.002 seconds
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pair_style sw
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pair_coeff * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
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Reading sw potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix 1 all nvt temp 1800 $t 0.1
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fix 1 all nvt temp 1800 1800 0.1
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Resetting global fix info from restart file:
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fix style: nvt, fix ID: 1
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fix_modify 1 energy yes
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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run 100
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All restart file global fix info was re-assigned
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.6320004
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ghost atom cutoff = 5.6320004
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binsize = 2.8160002, bins = 8 8 8
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair sw, perpetual
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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) = 3.001 | 3.001 | 3.001 Mbytes
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Step Temp E_pair E_mol TotEng Press
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100 1112.9699 -625.76163 0 -564.38354 462129.66
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110 1502.8461 -649.55768 0 -564.45814 463413.45
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120 1926.4523 -674.71265 0 -564.53612 486338.88
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130 1152.6663 -621.47264 0 -564.37203 514892.2
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140 1762.244 -659.86941 0 -564.4985 488159.88
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150 1767.8665 -657.67178 0 -564.48386 466721.31
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160 1075.2874 -610.12809 0 -564.36709 470151.9
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170 1697.9313 -649.3684 0 -564.47207 467953.71
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180 1856.1197 -657.14338 0 -564.48754 488372.27
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190 1346.1107 -621.42431 0 -564.38065 511750.04
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200 1919.5266 -657.26587 0 -564.47797 488684.56
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Loop time of 0.289193 on 1 procs for 100 steps with 512 atoms
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Performance: 29.876 ns/day, 0.803 hours/ns, 345.790 timesteps/s
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98.9% 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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Pair | 0.28463 | 0.28463 | 0.28463 | 0.0 | 98.42
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Neigh | 0.002821 | 0.002821 | 0.002821 | 0.0 | 0.98
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Comm | 0.000605 | 0.000605 | 0.000605 | 0.0 | 0.21
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Output | 0.000176 | 0.000176 | 0.000176 | 0.0 | 0.06
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Modify | 0.000769 | 0.000769 | 0.000769 | 0.0 | 0.27
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Other | | 0.000188 | | | 0.07
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Nlocal: 512.000 ave 512 max 512 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1428.00 ave 1428 max 1428 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 17344.0 ave 17344 max 17344 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 17344
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Ave neighs/atom = 33.875000
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Neighbor list builds = 3
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Dangerous builds = 0
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# Test Vashishta model for In/P
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clear
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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read_restart restart.equil
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Reading restart file ...
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restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
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restoring atom style atomic from restart
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
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1 by 1 by 1 MPI processor grid
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pair style sw stores no restart info
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512 atoms
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read_restart CPU = 0.001 seconds
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pair_style vashishta
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pair_coeff * * InP.vashishta In In In In P P P P
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Reading vashishta potential file InP.vashishta with DATE: 2015-10-14
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix 1 all nvt temp 1800 $t 0.1
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fix 1 all nvt temp 1800 1800 0.1
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Resetting global fix info from restart file:
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fix style: nvt, fix ID: 1
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fix_modify 1 energy yes
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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run 100
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All restart file global fix info was re-assigned
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 7
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ghost atom cutoff = 7
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binsize = 3.5, bins = 7 7 7
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair vashishta, perpetual
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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) = 3.025 | 3.025 | 3.025 Mbytes
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Step Temp E_pair E_mol TotEng Press
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100 1112.9699 -1497.2988 0 -1435.9207 355619.19
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110 1250.545 -1504.5795 0 -1435.9786 345188.52
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120 1360.2275 -1509.3443 0 -1435.9801 333306.3
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130 1066.4516 -1487.9076 0 -1435.9076 334465.11
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140 1481.0477 -1513.0511 0 -1435.988 308725.1
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150 1216.1167 -1493.0774 0 -1435.9217 304249.09
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160 1211.4398 -1490.7459 0 -1435.9164 288897.09
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170 1542.2025 -1510.0774 0 -1435.9608 260104.14
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180 1302.9041 -1491.7765 0 -1435.8971 249514.04
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190 1332.3326 -1491.5271 0 -1435.9213 227537.99
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200 1352.1813 -1490.4513 0 -1435.9049 207626.42
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Loop time of 0.126684 on 1 procs for 100 steps with 512 atoms
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Performance: 68.201 ns/day, 0.352 hours/ns, 789.366 timesteps/s
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99.3% 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 | 0.11981 | 0.11981 | 0.11981 | 0.0 | 94.57
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Neigh | 0.004903 | 0.004903 | 0.004903 | 0.0 | 3.87
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Comm | 0.000846 | 0.000846 | 0.000846 | 0.0 | 0.67
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Output | 0.000145 | 0.000145 | 0.000145 | 0.0 | 0.11
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Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.61
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Other | | 0.000207 | | | 0.16
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Nlocal: 512.000 ave 512 max 512 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1838.00 ave 1838 max 1838 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 36482.0 ave 36482 max 36482 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 36482
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Ave neighs/atom = 71.253906
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Neighbor list builds = 4
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Dangerous builds = 0
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# Test Tersoff model for B/N/C
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clear
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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read_restart restart.equil
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Reading restart file ...
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restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
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restoring atom style atomic from restart
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
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1 by 1 by 1 MPI processor grid
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pair style sw stores no restart info
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512 atoms
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read_restart CPU = 0.001 seconds
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variable fac equal 0.6
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change_box all x scale ${fac} y scale ${fac} z scale ${fac} remap
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change_box all x scale 0.6 y scale ${fac} z scale ${fac} remap
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change_box all x scale 0.6 y scale 0.6 z scale ${fac} remap
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change_box all x scale 0.6 y scale 0.6 z scale 0.6 remap
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Changing box ...
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orthogonal box = (4.3448000 0.0000000 0.0000000) to (17.379200 21.724000 21.724000)
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orthogonal box = (4.3448000 4.3448000 0.0000000) to (17.379200 17.379200 21.724000)
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orthogonal box = (4.3448000 4.3448000 4.3448000) to (17.379200 17.379200 17.379200)
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pair_style tersoff
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pair_coeff * * BNC.tersoff N N N C B B C B
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Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix 1 all nvt temp 1800 $t 0.1
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fix 1 all nvt temp 1800 1800 0.1
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Resetting global fix info from restart file:
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fix style: nvt, fix ID: 1
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fix_modify 1 energy yes
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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run 100
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All restart file global fix info was re-assigned
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 3.1
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ghost atom cutoff = 3.1
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binsize = 1.55, bins = 9 9 9
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair tersoff, perpetual
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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) = 2.982 | 2.982 | 2.982 Mbytes
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Step Temp E_pair E_mol TotEng Press
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100 1112.9699 -3259.7676 0 -3198.3895 1912461.3
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110 1772.8268 -3301.5479 0 -3198.8218 1885295.6
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120 1169.7287 -3258.74 0 -3197.9294 1898705.2
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130 1308.5623 -3265.1338 0 -3197.5922 1894187.5
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140 1486.0361 -3274.951 0 -3197.776 1871927.6
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150 1419.0362 -3267.7302 0 -3197.2296 1925234.6
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160 1196.6689 -3250.1492 0 -3196.7078 1902235.1
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170 1707.5846 -3281.7658 0 -3196.9721 1863047.3
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180 1337.4358 -3254.9844 0 -3196.8222 1880420.9
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190 1441.8052 -3259.0364 0 -3196.3556 1904512.1
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200 1569.0317 -3265.0089 0 -3196.3328 1899462.7
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Loop time of 0.114312 on 1 procs for 100 steps with 512 atoms
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Performance: 75.583 ns/day, 0.318 hours/ns, 874.799 timesteps/s
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99.3% 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 | 0.1121 | 0.1121 | 0.1121 | 0.0 | 98.06
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Neigh | 0.000773 | 0.000773 | 0.000773 | 0.0 | 0.68
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Comm | 0.000415 | 0.000415 | 0.000415 | 0.0 | 0.36
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Output | 0.000136 | 0.000136 | 0.000136 | 0.0 | 0.12
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Modify | 0.000703 | 0.000703 | 0.000703 | 0.0 | 0.61
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Other | | 0.000186 | | | 0.16
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Nlocal: 512.000 ave 512 max 512 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1028.00 ave 1028 max 1028 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 14604.0 ave 14604 max 14604 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14604
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Ave neighs/atom = 28.523438
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Neighbor list builds = 1
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Dangerous builds = 0
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# Test Tersoff/Mod model for Si
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clear
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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read_restart restart.equil
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Reading restart file ...
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restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
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restoring atom style atomic from restart
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
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1 by 1 by 1 MPI processor grid
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pair style sw stores no restart info
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512 atoms
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read_restart CPU = 0.001 seconds
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pair_style tersoff/mod
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pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si
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Reading tersoff/mod potential file Si.tersoff.mod with DATE: 2013-07-26
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix 1 all nvt temp 1800 $t 0.1
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fix 1 all nvt temp 1800 1800 0.1
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Resetting global fix info from restart file:
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fix style: nvt, fix ID: 1
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fix_modify 1 energy yes
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
|
|
run 100
|
|
All restart file global fix info was re-assigned
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 10 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 4.3
|
|
ghost atom cutoff = 4.3
|
|
binsize = 2.15, bins = 11 11 11
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair tersoff/mod, perpetual
|
|
attributes: full, newton on
|
|
pair build: full/bin/atomonly
|
|
stencil: full/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 2.986 | 2.986 | 2.986 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
100 1112.9699 -2309.6047 0 -2248.2266 17662.891
|
|
110 835.77436 -2289.6119 0 -2248.1918 19964.211
|
|
120 1067.0735 -2303.0587 0 -2248.2414 13767.101
|
|
130 957.60664 -2293.7047 0 -2248.2139 14850.338
|
|
140 865.12471 -2285.7774 0 -2248.1971 17101.553
|
|
150 1104.7368 -2299.5468 0 -2248.2286 13031.988
|
|
160 1077.1682 -2295.3841 0 -2248.2227 13615.019
|
|
170 843.8591 -2277.9713 0 -2248.1911 18966.532
|
|
180 1008.7412 -2286.922 0 -2248.2075 17275.649
|
|
190 1237.9346 -2299.5487 0 -2248.2305 14334.006
|
|
200 1060.2161 -2285.3352 0 -2248.1952 18999.834
|
|
Loop time of 0.12412 on 1 procs for 100 steps with 512 atoms
|
|
|
|
Performance: 69.610 ns/day, 0.345 hours/ns, 805.672 timesteps/s
|
|
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.12079 | 0.12079 | 0.12079 | 0.0 | 97.32
|
|
Neigh | 0.001821 | 0.001821 | 0.001821 | 0.0 | 1.47
|
|
Comm | 0.000407 | 0.000407 | 0.000407 | 0.0 | 0.33
|
|
Output | 0.000159 | 0.000159 | 0.000159 | 0.0 | 0.13
|
|
Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.59
|
|
Other | | 0.000203 | | | 0.16
|
|
|
|
Nlocal: 512.000 ave 512 max 512 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1007.00 ave 1007 max 1007 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0.00000 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 8884.00 ave 8884 max 8884 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 8884
|
|
Ave neighs/atom = 17.351562
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
|
|
# Test Tersoff/Mod/C model for Si
|
|
|
|
clear
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
read_restart restart.equil
|
|
Reading restart file ...
|
|
restart file = 30 Nov 2020, LAMMPS = 30 Nov 2020
|
|
restoring atom style atomic from restart
|
|
orthogonal box = (0.0000000 0.0000000 0.0000000) to (21.724000 21.724000 21.724000)
|
|
1 by 1 by 1 MPI processor grid
|
|
pair style sw stores no restart info
|
|
512 atoms
|
|
read_restart CPU = 0.001 seconds
|
|
newton on on
|
|
pair_style tersoff/mod/c
|
|
pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si
|
|
Reading tersoff/mod/c potential file Si.tersoff.modc with DATE: 2016-11-09
|
|
|
|
thermo 10
|
|
fix 1 all nvt temp $t $t 0.1
|
|
fix 1 all nvt temp 1800 $t 0.1
|
|
fix 1 all nvt temp 1800 1800 0.1
|
|
Resetting global fix info from restart file:
|
|
fix style: nvt, fix ID: 1
|
|
fix_modify 1 energy yes
|
|
timestep 1.0e-3
|
|
neighbor 1.0 bin
|
|
neigh_modify every 1 delay 10 check yes
|
|
run 100
|
|
All restart file global fix info was re-assigned
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 10 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 4.205694
|
|
ghost atom cutoff = 4.205694
|
|
binsize = 2.102847, bins = 11 11 11
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair tersoff/mod/c, perpetual
|
|
attributes: full, newton on
|
|
pair build: full/bin/atomonly
|
|
stencil: full/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 2.980 | 2.980 | 2.980 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
100 1112.9699 -2309.1331 0 -2247.755 20346.718
|
|
110 831.93715 -2288.8853 0 -2247.7187 21758.195
|
|
120 1077.6698 -2303.2846 0 -2247.7693 16036.053
|
|
130 972.43247 -2294.1847 0 -2247.7467 16614.835
|
|
140 815.76148 -2282.0495 0 -2247.7194 18310.116
|
|
150 1072.7096 -2297.0491 0 -2247.7574 13896.767
|
|
160 1061.8824 -2294.0028 0 -2247.7522 13663.179
|
|
170 787.17244 -2273.8946 0 -2247.7175 18586.606
|
|
180 932.5662 -2281.6828 0 -2247.7315 18154.167
|
|
190 1205.7299 -2297.2769 0 -2247.7608 14504.136
|
|
200 1022.5285 -2282.7039 0 -2247.7245 18710.495
|
|
Loop time of 0.12973 on 1 procs for 100 steps with 512 atoms
|
|
|
|
Performance: 66.600 ns/day, 0.360 hours/ns, 770.832 timesteps/s
|
|
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.12643 | 0.12643 | 0.12643 | 0.0 | 97.45
|
|
Neigh | 0.001798 | 0.001798 | 0.001798 | 0.0 | 1.39
|
|
Comm | 0.000421 | 0.000421 | 0.000421 | 0.0 | 0.32
|
|
Output | 0.00016 | 0.00016 | 0.00016 | 0.0 | 0.12
|
|
Modify | 0.000733 | 0.000733 | 0.000733 | 0.0 | 0.57
|
|
Other | | 0.000192 | | | 0.15
|
|
|
|
Nlocal: 512.000 ave 512 max 512 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 958.000 ave 958 max 958 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0.00000 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 8416.00 ave 8416 max 8416 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 8416
|
|
Ave neighs/atom = 16.437500
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
|
|
Total wall time: 0:00:00
|