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lammps/test/cmmc_msm.dyn.log
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cmmc_msm.dyn.log
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LAMMPS (25 Oct 2011)
using 1 OpenMP thread(s) per MPI task
package gpu force 0 0 -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 = 9.94482 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
0 1.44 -8.0744201 3.9599586 -4.1144615 -1.9550015 -4.4122458
100 1.0534461 -7.2795434 4.2095037 -3.0700397 -1.4902656 -0.71140718
200 1.3528836 -7.4146213 4.582898 -2.8317233 -0.80290524 -0.36324103
Loop time of 0.707964 on 3 procs (3 MPI x 1 OpenMP) for 200 steps with 4000 atoms
Pair time (%) = 0.27029 (38.1785)
Neigh time (%) = 0.305816 (43.1965)
Comm time (%) = 0.12472 (17.6168)
Outpt time (%) = 0.00110586 (0.156203)
Other time (%) = 0.00603199 (0.852019)
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
FullNghs: 711377 ave 831213 max 589176 min
Histogram: 1 0 0 0 0 1 0 0 0 1
Total # of neighbors = 2134130
Ave neighs/atom = 533.533
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 = 9.10374 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
200 1.3528836 -7.4146213 3.6960266 -3.7185947 -1.6897766 0.30792513
300 1.5031054 -7.4165893 3.9982238 -3.4183654 -1.1642711 1.7041313
400 1.4794842 -7.4487996 3.9299526 -3.518847 -1.3001755 1.385431
Loop time of 0.748586 on 3 procs (3 MPI x 1 OpenMP) for 200 steps with 4000 atoms
Pair time (%) = 0.266319 (35.5763)
Neigh time (%) = 0.312886 (41.797)
Comm time (%) = 0.162285 (21.6789)
Outpt time (%) = 0.00106867 (0.142759)
Other time (%) = 0.00602619 (0.80501)
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 682132 max 409992 min
Histogram: 1 0 0 0 1 0 0 0 0 1
FullNghs: 721543 ave 923662 max 550503 min
Histogram: 1 0 0 1 0 0 0 0 0 1
Total # of neighbors = 2164630
Ave neighs/atom = 541.158
Neighbor list builds = 10
Dangerous builds = 0
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