Homec4science
Diffusion lammps (lammps-icms) Browse

lammps/examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.4
6b3c505fbee3lammps-icms

Last Change
Raw File

log.13Sep16.vashishta.table.sio2.g++.4
View Options

LAMMPS (7 Sep 2016)
# test Vashishta potential for quartz
units metal
boundary p p p
variable ntable index 100000
atom_style atomic
read_data data.quartz
triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
2 by 1 by 2 MPI processor grid
reading atoms ...
9 atoms
replicate 4 4 4
triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
2 by 1 by 2 MPI processor grid
576 atoms
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
pair_style vashishta/table ${ntable} 0.2
pair_style vashishta/table 100000 0.2
pair_coeff * * SiO.1990.vashishta Si O
Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
#dump_modify 1 element Si O
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.3
ghost atom cutoff = 10.3
binsize = 5.15 -> bins = 6 4 5
Memory usage per processor = 8.60573 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2000 -5280.8748 0 -5132.2257 -20501.94
10 895.65274 -5198.4018 0 -5131.8328 419.5556
20 932.93469 -5201.1567 0 -5131.8167 -21407.92
30 936.0957 -5201.3996 0 -5131.8246 -32531.15
40 930.05185 -5201.0072 0 -5131.8815 -46445.195
50 904.6467 -5199.0618 0 -5131.8243 -31402.296
60 1005.5353 -5206.5723 0 -5131.8363 -29790.426
70 941.02343 -5201.7642 0 -5131.8231 -23046.844
80 1020.1046 -5207.6761 0 -5131.8572 -13488.691
90 912.75537 -5199.6508 0 -5131.8106 2715.7189
100 998.97595 -5206.1006 0 -5131.8521 6024.5628
Loop time of 0.168748 on 4 procs for 100 steps with 576 atoms
Performance: 51.201 ns/day, 0.469 hours/ns, 592.599 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12804 | 0.13513 | 0.1384 | 1.1 | 80.08
Neigh | 0.01754 | 0.017732 | 0.017853 | 0.1 | 10.51
Comm | 0.011786 | 0.014872 | 0.021839 | 3.3 | 8.81
Output | 0.00026298 | 0.00027776 | 0.00031996 | 0.1 | 0.16
Modify | 0.00025988 | 0.00027919 | 0.00029302 | 0.1 | 0.17
Other | | 0.0004623 | | | 0.27
Nlocal: 144 ave 146 max 143 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Nghost: 3031 ave 3032 max 3030 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 52617.5 ave 53258 max 52208 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 210470
Ave neighs/atom = 365.399
Neighbor list builds = 10
Dangerous builds = 10
Total wall time: 0:00:00
c4science · Help