Homec4science
Diffusion lammps (efficient_neuronet) Browse

lammps/bench-nsf/gb/log.gb-cpu-4m1t-abe
aa1c65270d12efficient_neuronet

Last Change
Raw File

log.gb-cpu-4m1t-abe
View Options

LAMMPS (19 Nov 2010-ICMS)
# Nanodroplet formation using gayberne/gpu
newton on
units lj
atom_style ellipsoid
lattice sc 0.02
Lattice spacing in x,y,z = 3.68403 3.68403 3.68403
region box block 0 ${len} 0 ${len} 0 ${len}
region box block 0 40.0 0 ${len} 0 ${len}
region box block 0 40.0 0 40.0 0 ${len}
region box block 0 40.0 0 40.0 0 40.0
create_box 2 box
Created orthogonal box = (0 0 0) to (147.361 147.361 147.361)
4 by 4 by 4 processor grid
using 1 OpenMP thread(s) per MPI task
create_atoms 1 box
Created 64000 atoms
set group all type/fraction 2 1.0 14992
64000 settings made for type/fraction
set group all quat/random 982381
64000 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 1 1 3
compute rot all temp/asphere
group spheroid type 2
64000 atoms in group spheroid
variable dof equal count(spheroid)+3
compute_modify rot extra ${dof}
compute_modify rot extra 64003
velocity all create 2.4 41787 loop geom
pair_style gayberne 1.0 3.0 1.0 7.0
pair_coeff 1 1 3.0 1.0 0 0 0 0 0 0
pair_coeff 1 2 3.0 1.0 3.0 3.0 3.0 1.0 1.0 0.2
pair_coeff 2 2 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2
neighbor 0.8 bin
timestep 0.002
thermo 500
thermo_style custom step pe temp evdwl spcpu
fix 1 all npt/asphere temp 2.4 2.4 0.5 aniso 0.0 8.0 0.5
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 64003
run 10000
Memory usage per processor = 2.59674 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -0.016216854 2.4 -0.016216854 0
500 -0.29837376 3.0757148 -0.29837376 49.730198
1000 -0.50138904 3.4397183 -0.50138904 33.182151
1500 -0.70332072 3.3393744 -0.70332072 21.772469
2000 -0.9761366 3.2911215 -0.9761366 14.850471
2500 -1.3088159 3.2729178 -1.3088159 10.909411
3000 -1.6862135 3.2358613 -1.6862135 8.2726024
3500 -2.0883727 3.1553644 -2.0883727 6.8054625
4000 -2.4405843 2.9792383 -2.4405843 6.0309225
4500 -2.7904338 2.8054981 -2.7904338 5.437623
5000 -3.1308962 2.6752908 -3.1308962 5.0493571
5500 -3.4404788 2.5843758 -3.4404788 4.8124919
6000 -3.7434602 2.5049459 -3.7434602 4.6243904
6500 -3.9912657 2.4607393 -3.9912657 4.4365992
7000 -4.2493241 2.4409531 -4.2493241 4.2714453
7500 -4.5057198 2.4361619 -4.5057198 4.1118937
8000 -4.8053543 2.4487714 -4.8053543 4.056444
8500 -5.0923475 2.437457 -5.0923475 3.9879297
9000 -5.4318723 2.4523806 -5.4318723 3.9208588
9500 -5.8061219 2.4659196 -5.8061219 3.8750924
10000 -6.1948645 2.4549628 -6.1948645 3.8848859
Loop time of 1732.65 on 64 procs (64 MPI x 1 OpenMP) for 10000 steps with 64000 atoms
Pair time (%) = 1605.28 (92.6488)
Neigh time (%) = 3.40086 (0.196281)
Comm time (%) = 111.269 (6.42189)
Outpt time (%) = 0.008709 (0.000502641)
Other time (%) = 12.6923 (0.732541)
Nlocal: 1000 ave 1015 max 974 min
Histogram: 2 1 1 3 7 6 18 15 4 7
Nghost: 8146.17 ave 8201 max 8112 min
Histogram: 7 7 11 14 8 4 5 4 2 2
Neighs: 302975 ave 308688 max 295450 min
Histogram: 2 1 5 5 11 8 16 6 7 3
Total # of neighbors = 19390371
Ave neighs/atom = 302.975
Neighbor list builds = 444
Dangerous builds = 0
c4science · Help