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lammps/test/cmmc_msm.fix1.log
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cmmc_msm.fix1.log
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LAMMPS (25 Oct 2011)
using 1 OpenMP thread(s) per MPI task
package gpu force 0 0 0.8 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 = 9.94365 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
0 1.44 -8.0744201 3.9599587 -4.1144614 -1.9550014 -4.4122455
100 1.0534461 -7.2795437 4.2095038 -3.0700399 -1.4902659 -0.71140808
200 1.3528835 -7.4146211 4.5828982 -2.8317229 -0.80290501 -0.36323999
Loop time of 1.50842 on 3 procs (3 MPI x 1 OpenMP) for 200 steps with 4000 atoms
Pair time (%) = 1.0729 (71.1276)
Neigh time (%) = 0.305055 (20.2235)
Comm time (%) = 0.113492 (7.52388)
Outpt time (%) = 0.0109663 (0.727004)
Other time (%) = 0.00600441 (0.398059)
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 = 9.10273 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press
200 1.3528835 -7.414621 3.6960268 -3.7185942 -1.6897764 0.3079265
300 1.5031055 -7.4165745 3.9982244 -3.4183501 -1.1642555 1.7041504
400 1.4794974 -7.4488543 3.929953 -3.5189012 -1.30021 1.3853261
Loop time of 1.68302 on 3 procs (3 MPI x 1 OpenMP) for 200 steps with 4000 atoms
Pair time (%) = 1.09925 (65.314)
Neigh time (%) = 0.303584 (18.038)
Comm time (%) = 0.256907 (15.2646)
Outpt time (%) = 0.0173124 (1.02865)
Other time (%) = 0.00597103 (0.35478)
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: 544524 ave 682127 max 409990 min
Histogram: 1 0 0 0 1 0 0 0 0 1
FullNghs: 721539 ave 923656 max 550501 min
Histogram: 1 0 0 1 0 0 0 0 0 1
Total # of neighbors = 2164618
Ave neighs/atom = 541.154
Neighbor list builds = 10
Dangerous builds = 0
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