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lammps/bench-accel/bench_meam-spline/log.meam-spline.1
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LAMMPS (6 Feb 2012-ICMS)
using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 4.14
Lattice spacing in x,y,z = 4.14 4.14 4.14
region box block 0 16.0 0 20.0 0 28.28427
create_box 3 box
Created orthogonal box = (0 0 0) to (66.24 82.8 117.097)
1 by 1 by 1 MPI processor grid
region lower block INF INF INF 1.0 INF INF
region upper block INF INF 19.0 INF INF INF
lattice fcc 4.14 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 4.14 5.85484 5.85484
create_atoms 1 box
Created 37600 atoms
pair_style meam/spline
pair_coeff * * Ti.meam.spline
neighbor 0.5 bin
neigh_modify delay 5
group lower region lower
1960 atoms in group lower
group upper region upper
1960 atoms in group upper
group boundary union lower upper
3920 atoms in group boundary
group mobile subtract all boundary
33680 atoms in group mobile
set group lower type 2
1960 settings made for type
set group upper type 3
1960 settings made for type
mass 1 47.867
mass 2 47.867
mass 3 47.867
# temp controllers
compute new3d mobile temp
compute new2d mobile temp/partial 0 1 1
# equilibrate
velocity mobile create 300.0 5812775 temp new3d
fix 1 all nve
fix 2 boundary setforce 0.0 0.0 0.0
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d
thermo 10
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:444)
timestep 0.001
run 100
Memory usage per processor = 20.6138 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -176493.93 0 -175187.92 -15972.673 635786.62
10 300 -176439.89 0 -175133.89 -13718.527 635786.62
20 300 -176260.08 0 -174954.08 -8482.1681 635786.62
30 300 -175931 0 -174624.99 -3254.8191 635786.62
40 300 -175478.48 0 -174172.48 780.2919 636970.4
50 300 -175007.76 0 -173701.75 3239.9982 636970.4
60 300 -174682.44 0 -173376.43 3681.9135 638582.52
70 300 -174595.33 0 -173289.33 1775.9807 638582.52
80 300 -174651.04 0 -173345.03 -2067.3361 638582.52
90 300 -174700.14 0 -173394.14 -7065.9635 642555.99
100 303.00084 -174713.16 0 -173394.09 -11213.713 642555.99
Loop time of 172.264 on 1 procs (1 MPI x 1 OpenMP) for 100 steps with 37600 atoms
Performance: 0.050 ns/day 478.512 hours/ns 0.581 timesteps/s
Section | min time | avg time | max time |%total | #Thr
--------------------------------------------------------------
Pair | 171.9 | 171.9 | 171.9 | 99.78 | 1.0x
Neigh | 0.2739 | 0.2739 | 0.2739 | 0.16 | 1.0x
Comm | 0.005186 | 0.005186 | 0.005186 | 0.00 | 1.0x
Output | 0.001457 | 0.001457 | 0.001457 | 0.00 | 1.0x
Modify | 0.07794 | 0.07794 | 0.07794 | 0.05 | 1.0x
Other | | 0.02337 | | 0.01 |
Nlocal: 37600 ave 37600 max 37600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4098 ave 4098 max 4098 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 907313 ave 907313 max 907313 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.81463e+06 ave 1.81463e+06 max 1.81463e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1814626
Ave neighs/atom = 48.2613
Neighbor list builds = 3
Dangerous builds = 0
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