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lammps/test-user-omp/bench_meam-spline/log.meam-spline.4
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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 2 by 2 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 = 6.39431 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -176493.93 0 -175187.92 -15972.673 635786.62
10 300 -176440.24 0 -175134.24 -13700.584 635786.62
20 300 -176261 0 -174955 -8441.3282 635786.62
30 300 -175931.99 0 -174625.99 -3183.9306 635786.62
40 300 -175478.88 0 -174172.87 863.47357 636998.49
50 300 -175007.4 0 -173701.4 3338.9359 636998.49
60 300 -174682.21 0 -173376.21 3777.511 639196.99
70 300 -174596.57 0 -173290.56 1859.2543 639196.99
80 300 -174653.23 0 -173347.22 -2013.2947 639196.99
90 300 -174702.13 0 -173396.12 -7013.5243 643024.41
100 303.0303 -174715.28 0 -173396.08 -11092.595 643024.41
Loop time of 45.3212 on 4 procs (4 MPI x 1 OpenMP) for 100 steps with 37600 atoms
Performance: 0.191 ns/day 125.892 hours/ns 2.206 timesteps/s
Section | min time | avg time | max time |%total | #Thr
--------------------------------------------------------------
Pair | 45.12 | 45.15 | 45.2 | 99.63 | 1.0x
Neigh | 0.06908 | 0.07146 | 0.07506 | 0.16 | 1.0x
Comm | 0.01738 | 0.067 | 0.09821 | 0.15 | 1.1x
Output | 0.000639 | 0.0006846 | 0.0007739 | 0.00 | 1.0x
Modify | 0.01932 | 0.01995 | 0.02095 | 0.04 | 1.0x
Other | | 0.00994 | | 0.02 |
Nlocal: 9400 ave 9413 max 9387 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 3776.25 ave 3784 max 3765 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 226798 ave 227163 max 226445 min
Histogram: 1 0 0 0 1 1 0 0 0 1
FullNghs: 453595 ave 454372 max 452783 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Total # of neighbors = 1814380
Ave neighs/atom = 48.2548
Neighbor list builds = 3
Dangerous builds = 0
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