123 lines
3.6 KiB
Plaintext
123 lines
3.6 KiB
Plaintext
LAMMPS (7 Jan 2012)
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using 4 OpenMP thread(s) per MPI task
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package gpu force 0 0 0.8
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 10*$x
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variable xx equal 10*1
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variable yy equal 10*$y
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variable yy equal 10*1
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variable zz equal 10*$z
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variable zz equal 10*1
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units lj
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atom_style charge
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newton off
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 10 0 ${yy} 0 ${zz}
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region box block 0 10 0 10 0 ${zz}
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region box block 0 10 0 10 0 10
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region half block 0 ${xx} 0 ${yy} 0 4.5
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region half block 0 10 0 ${yy} 0 4.5
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region half block 0 10 0 10 0 4.5
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create_box 2 box
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Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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1 by 1 by 3 MPI processor grid
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create_atoms 1 box
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Created 4000 atoms
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group ga region box
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4000 atoms in group ga
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group gp region half
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2000 atoms in group gp
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group gn subtract ga gp
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2000 atoms in group gn
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set group gp charge 0.9
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2000 settings made for charge
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set group gn charge -0.9
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2000 settings made for charge
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set group gn type 2
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2000 settings made for type
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mass 1 1.0
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mass 2 1.1
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velocity all create 1.44 87287 loop geom
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pair_style cg/cmm/coul/msm/gpu C3 2.5 5.0
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pair_coeff 1 1 lj9_6 1.0 1.1
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pair_coeff 1 2 lj12_6 1.1 1.0
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pair_coeff 2 2 lj12_4 1.2 0.9
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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timestep 0.003
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thermo 100
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thermo_style custom step temp evdwl ecoul epair etotal press
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run 200
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Memory usage per processor = 11.7747 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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0 1.44 -8.0744201 3.9599587 -4.1144614 -1.9550014 -4.4122455
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100 1.0534461 -7.2795437 4.2095038 -3.0700399 -1.4902659 -0.71140808
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200 1.3528835 -7.4146211 4.5828982 -2.8317229 -0.80290501 -0.36323999
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Loop time of 1.50915 on 12 procs (3 MPI x 4 OpenMP) for 200 steps with 4000 atoms
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Pair time (%) = 1.09098 (72.2911)
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Neigh time (%) = 0.312998 (20.74)
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Comm time (%) = 0.0907558 (6.01371)
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Outpt time (%) = 0.00841745 (0.557761)
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Other time (%) = 0.00599829 (0.397462)
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Nlocal: 1333.33 ave 1475 max 1202 min
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Histogram: 1 0 0 0 1 0 0 0 0 1
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Nghost: 9177.67 ave 9278 max 9127 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Neighs: 536461 ave 618119 max 444348 min
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Histogram: 1 0 0 0 0 1 0 0 0 1
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FullNghs: 711377 ave 831213 max 589176 min
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Histogram: 1 0 0 0 0 1 0 0 0 1
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Total # of neighbors = 2134130
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Ave neighs/atom = 533.533
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Neighbor list builds = 10
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Dangerous builds = 0
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pair_style cg/cmm/coul/msm/gpu C4 2.5 5.0
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pair_coeff 1 1 lj9_6 1.0 1.1
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pair_coeff 1 2 lj12_6 1.1 1.0
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pair_coeff 2 2 lj12_4 1.2 0.9
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run 200
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Memory usage per processor = 10.9338 Mbytes
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Step Temp E_vdwl E_coul E_pair TotEng Press
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200 1.3528835 -7.414621 3.6960268 -3.7185942 -1.6897764 0.3079265
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300 1.5031055 -7.4165745 3.9982244 -3.4183501 -1.1642555 1.7041504
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400 1.4794974 -7.4488543 3.929953 -3.5189012 -1.30021 1.3853261
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Loop time of 1.68962 on 12 procs (3 MPI x 4 OpenMP) for 200 steps with 4000 atoms
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Pair time (%) = 1.09888 (65.037)
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Neigh time (%) = 0.309717 (18.3306)
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Comm time (%) = 0.258935 (15.3251)
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Outpt time (%) = 0.0160763 (0.951477)
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Other time (%) = 0.00601395 (0.355936)
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Nlocal: 1333.33 ave 1547 max 1200 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Nghost: 9168 ave 9426 max 8997 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Neighs: 544524 ave 682127 max 409990 min
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Histogram: 1 0 0 0 1 0 0 0 0 1
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FullNghs: 721539 ave 923656 max 550501 min
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Histogram: 1 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 2164618
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Ave neighs/atom = 541.154
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Neighbor list builds = 10
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Dangerous builds = 0
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