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lammps/test/cmm_cut.fix1.log
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cmm_cut.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 atomic
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
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
set group all type/fraction 2 0.5 14992
1988 settings made for type/fraction
mass 1 1.0
mass 2 1.1
velocity all create 1.44 87287 loop geom
pair_style cg/cmm/gpu 2.5
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
run 400
Memory usage per processor = 3.44208 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -7.8292044 0 -5.6697444 -3.1563454
100 0.84147057 -6.9495719 0 -5.6876816 1.2918397
200 0.84889452 -6.9637169 0 -5.6906934 1.2950569
300 0.83792178 -6.9455375 0 -5.6889691 1.4342161
400 0.85824135 -6.9752234 0 -5.6881832 1.3657813
Loop time of 0.462142 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.24781 (53.622)
Neigh time (%) = 0.125288 (27.1102)
Comm time (%) = 0.0756222 (16.3634)
Outpt time (%) = 0.00271527 (0.58754)
Other time (%) = 0.0107071 (2.31683)
Nlocal: 1333.33 ave 1364 max 1294 min
Histogram: 1 0 0 0 0 0 1 0 0 1
Nghost: 3440 ave 3479 max 3371 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 100589 ave 103582 max 96452 min
Histogram: 1 0 0 0 0 0 0 1 0 1
Total # of neighbors = 301768
Ave neighs/atom = 75.442
Neighbor list builds = 20
Dangerous builds = 0
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