93 lines
3.7 KiB
Groff
93 lines
3.7 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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units lj
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atom_style charge
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read_data data.cloud_wall
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orthogonal box = (0 0 0) to (10 10 10)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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300 atoms
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velocity all set 0.0 0.0 0.0 mom no
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify delay 0
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fix 1 all nve
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kspace_style scafacos p3m 0.001
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kspace_modify scafacos tolerance field
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timestep 0.005
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thermo_style custom step atoms cpu temp pe ke etotal ecoul press
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run_style verlet
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#dump simple all custom 1000 id x y z vx vy vz
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#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
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#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
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#dump_modify dmpvtk pad 7
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thermo 10
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run 100
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Setting up ScaFaCoS with solver p3m ...
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WARNING: Virial computation for P3M not available (src/SCAFACOS/scafacos.cpp:104)
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2
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ghost atom cutoff = 2
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binsize = 1, bins = 10 10 10
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair zero, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.34 | 3.34 | 3.34 Mbytes
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Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
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0 300 0 0 0.49619864 0 0.49619864 0 0
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10 300 0.018853664 0.015458704 0.47310664 0.023110763 0.4962174 0 0.0046221526
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20 300 0.037713289 0.062303961 0.40312435 0.093144421 0.49626877 0 0.018628884
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30 300 0.055995226 0.14313464 0.28239193 0.21398628 0.49637821 0 0.042797257
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40 300 0.074442625 0.53306643 0.089950137 0.79693431 0.88688444 0 0.15938686
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50 300 0.093066454 1.1925037 -0.08272797 1.7827931 1.7000651 0 0.35655861
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60 300 0.11158967 1.3890617 -0.37645444 2.0766472 1.7001927 0 0.41532944
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70 300 0.1300416 1.7033725 -0.84587122 2.5465418 1.7006706 0 0.50930837
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80 300 0.14844203 15.906218 -3.3586154 23.779796 20.421181 0 4.7559592
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90 300 0.1676445 42.749883 -2.2769116 63.911076 61.634164 0 12.782215
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100 300 0.1866703 42.25523 -0.84978755 63.171569 62.321782 0 12.634314
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Loop time of 0.186683 on 1 procs for 100 steps with 300 atoms
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Performance: 231408.103 tau/day, 535.667 timesteps/s
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99.5% 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 | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.01
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Kspace | 0.18368 | 0.18368 | 0.18368 | 0.0 | 98.39
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Neigh | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 1.12
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Comm | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.15
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Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.07
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Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.15
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Other | | 0.0001974 | | | 0.11
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Nlocal: 300 ave 300 max 300 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 374 ave 374 max 374 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2478 ave 2478 max 2478 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2478
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Ave neighs/atom = 8.26
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Neighbor list builds = 15
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Dangerous builds = 0
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Total wall time: 0:00:00
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