forked from lijiext/lammps
99 lines
3.7 KiB
Groff
99 lines
3.7 KiB
Groff
LAMMPS (27 Nov 2018)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
units lj
|
|
atom_style charge
|
|
|
|
read_data data.cloud_wall
|
|
orthogonal box = (0 0 0) to (10 10 10)
|
|
1 by 2 by 2 MPI processor grid
|
|
reading atoms ...
|
|
300 atoms
|
|
|
|
velocity all set 0.0 0.0 0.0 mom no
|
|
|
|
pair_style zero 1.0
|
|
pair_coeff * *
|
|
|
|
neighbor 1.0 bin
|
|
neigh_modify delay 0
|
|
|
|
fix 1 all nve
|
|
|
|
|
|
#pair_style coul/long 3.0
|
|
#pair_coeff * *
|
|
#kspace_style pppm 1.0e-3
|
|
|
|
kspace_style scafacos fmm 1.0e-3
|
|
kspace_modify scafacos tolerance energy_rel
|
|
kspace_modify scafacos fmm_tuning 1
|
|
ScaFaCoS setting fmm inhomogen tuning ...
|
|
|
|
timestep 0.005
|
|
|
|
thermo_style custom step atoms cpu temp pe ke etotal ecoul press
|
|
|
|
run_style verlet
|
|
|
|
#dump simple all custom 1000 id x y z vx vy vz
|
|
#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
|
|
#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
|
|
#dump_modify dmpvtk pad 7
|
|
|
|
thermo 10
|
|
run 100
|
|
Setting up ScaFaCoS with solver fmm ...
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 0 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 2
|
|
ghost atom cutoff = 2
|
|
binsize = 1, bins = 10 10 10
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair zero, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 3.333 | 3.333 | 3.333 Mbytes
|
|
Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
|
|
0 300 0 0 0.49646402 0 0.49646402 0 0.016548801
|
|
10 300 0.01548481 0.015455672 0.47336221 0.023106229 0.49646844 0 0.020399986
|
|
20 300 0.031042576 0.062291145 0.40334518 0.093125262 0.49647044 0 0.032069892
|
|
30 300 0.044115782 0.14310262 0.28254543 0.21393842 0.49648385 0 0.052205865
|
|
40 300 0.059348583 0.52932294 0.089676201 0.79133779 0.88101399 0 0.16125676
|
|
50 300 0.071757555 1.1962334 -0.082794531 1.788369 1.7055744 0 0.35491397
|
|
60 300 0.088143587 1.3927481 -0.37659486 2.0821585 1.7055636 0 0.40387853
|
|
70 300 0.099860907 1.7068337 -0.84572368 2.5517165 1.7059928 0 0.4821525
|
|
80 300 0.11159992 15.509932 -3.369527 23.187348 19.817821 0 4.5251521
|
|
90 300 0.12841201 42.26862 -2.0785273 63.191586 61.113059 0 12.569033
|
|
100 300 0.14122367 41.459415 -0.88546313 61.981825 61.096362 0 12.36685
|
|
Loop time of 0.141343 on 4 procs for 100 steps with 300 atoms
|
|
|
|
Performance: 305639.349 tau/day, 707.498 timesteps/s
|
|
94.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 2.5988e-05 | 2.9087e-05 | 3.2663e-05 | 0.0 | 0.02
|
|
Kspace | 0.13587 | 0.13743 | 0.13808 | 0.2 | 97.23
|
|
Neigh | 0.00041199 | 0.00057679 | 0.00076771 | 0.0 | 0.41
|
|
Comm | 0.001039 | 0.0015332 | 0.0029936 | 2.2 | 1.08
|
|
Output | 0.00017786 | 0.00044322 | 0.0012352 | 0.0 | 0.31
|
|
Modify | 0.00017333 | 0.00018805 | 0.00020623 | 0.0 | 0.13
|
|
Other | | 0.001146 | | | 0.81
|
|
|
|
Nlocal: 75 ave 80 max 71 min
|
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
Nghost: 282.5 ave 290 max 275 min
|
|
Histogram: 1 0 1 0 0 0 0 0 1 1
|
|
Neighs: 615.25 ave 970 max 292 min
|
|
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
|
|
Total # of neighbors = 2461
|
|
Ave neighs/atom = 8.20333
|
|
Neighbor list builds = 15
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:01
|