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lammps/test/cmmc_msm.neigh1.log
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cmmc_msm.neigh1.log
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LAMMPS (25 Oct 2011)
using 1 OpenMP thread(s) per MPI task
package gpu force/neigh 0 0 1 threads_per_atom 1
variable x index 1
variable y index 1
variable z index 1
variable xx equal 10*$x
variable xx equal 10*1
variable yy equal 10*$y
variable yy equal 10*1
variable zz equal 10*$z
variable zz equal 10*1
units lj
atom_style charge
newton off
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 10 0 ${yy} 0 ${zz}
region box block 0 10 0 10 0 ${zz}
region box block 0 10 0 10 0 10
region half block 0 ${xx} 0 ${yy} 0 4.5
region half block 0 10 0 ${yy} 0 4.5
region half block 0 10 0 10 0 4.5
create_box 2 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 3 processor grid
create_atoms 1 box
Created 4000 atoms
group ga region box
4000 atoms in group ga
group gp region half
2000 atoms in group gp
group gn subtract ga gp
2000 atoms in group gn
set group gp charge 0.9
2000 settings made for charge
set group gn charge -0.9
2000 settings made for charge
set group gn type 2
2000 settings made for type
mass 1 1.0
mass 2 1.1
velocity all create 1.44 87287 loop geom
pair_style cg/cmm/coul/msm/gpu C3 2.5 5.0
pair_coeff 1 1 lj9_6 1.0 1.1
pair_coeff 1 2 lj12_6 1.1 1.0
pair_coeff 2 2 lj12_4 1.2 0.9
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
timestep 0.003
thermo 100
thermo_style custom step temp evdwl ecoul epair etotal press
run 200
Memory usage per processor = 5.72877 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
0 1.44 -8.0744201 3.9599586 -4.1144615 -1.9550015 -4.4122456
100 1.0534461 -7.2795434 4.2095037 -3.0700397 -1.4902656 -0.71140714
200 1.3528836 -7.4146212 4.582898 -2.8317232 -0.80290511 -0.36324047
Loop time of 1.27832 on 3 procs (3 MPI x 1 OpenMP) for 200 steps with 4000 atoms
Pair time (%) = 0.959405 (75.0519)
Neigh time (%) = 0.266951 (20.8829)
Comm time (%) = 0.0450575 (3.52473)
Outpt time (%) = 0.00608595 (0.476089)
Other time (%) = 0.000822703 (0.064358)
Nlocal: 1333.33 ave 1475 max 1202 min
Histogram: 1 0 0 0 1 0 0 0 0 1
Nghost: 9177.67 ave 9278 max 9127 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Neighs: 536461 ave 618119 max 444348 min
Histogram: 1 0 0 0 0 1 0 0 0 1
Total # of neighbors = 1609383
Ave neighs/atom = 402.346
Neighbor list builds = 10
Dangerous builds = 0
pair_style cg/cmm/coul/msm/gpu C4 2.5 5.0
pair_coeff 1 1 lj9_6 1.0 1.1
pair_coeff 1 2 lj12_6 1.1 1.0
pair_coeff 2 2 lj12_4 1.2 0.9
run 200
Memory usage per processor = 5.72844 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
200 1.3528836 -7.4146212 3.6960266 -3.7185946 -1.6897766 0.30792569
300 1.5031062 -7.4165897 3.9982238 -3.4183659 -1.1642703 1.7041302
400 1.4794897 -7.4488188 3.9299523 -3.5188664 -1.3001867 1.3853968
Loop time of 1.27706 on 3 procs (3 MPI x 1 OpenMP) for 200 steps with 4000 atoms
Pair time (%) = 0.9415 (73.724)
Neigh time (%) = 0.266651 (20.8801)
Comm time (%) = 0.0621402 (4.86588)
Outpt time (%) = 0.00907493 (0.710611)
Other time (%) = -0.00230622 (-0.180588)
Nlocal: 1333.33 ave 1547 max 1200 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Nghost: 9168 ave 9426 max 8997 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Neighs: 544527 ave 682133 max 409992 min
Histogram: 1 0 0 0 1 0 0 0 0 1
Total # of neighbors = 1633582
Ave neighs/atom = 408.396
Neighbor list builds = 10
Dangerous builds = 0
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