93 lines
3.7 KiB
Groff
93 lines
3.7 KiB
Groff
LAMMPS (2 Aug 2018)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
|
|
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 1 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
|
|
kspace_style scafacos p2nfft 0.001
|
|
kspace_modify scafacos tolerance field
|
|
|
|
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 p2nfft ...
|
|
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) = 3.354 | 3.354 | 3.355 Mbytes
|
|
Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
|
|
0 300 0 0 0.49683273 0 0.49683273 0 0.016561091
|
|
10 300 0.044083834 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984
|
|
20 300 0.088379145 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581
|
|
30 300 0.13264704 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382
|
|
40 300 0.17687225 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862
|
|
50 300 0.22116137 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982
|
|
60 300 0.26515126 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499
|
|
70 300 0.30891085 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445
|
|
80 300 0.35292292 20.692093 -3.32971 30.93468 27.60497 0 6.0759456
|
|
90 300 0.39845228 48.999403 -2.1632167 73.254107 71.090891 0 14.578714
|
|
100 300 0.44492316 51.199785 -0.81127924 76.543678 75.732399 0 15.281693
|
|
Loop time of 0.444937 on 2 procs for 100 steps with 300 atoms
|
|
|
|
Performance: 97092.373 tau/day, 224.751 timesteps/s
|
|
100.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 7.7248e-05 | 7.844e-05 | 7.9632e-05 | 0.0 | 0.02
|
|
Kspace | 0.43932 | 0.43979 | 0.44026 | 0.1 | 98.84
|
|
Neigh | 0.0014915 | 0.0019662 | 0.0024409 | 1.1 | 0.44
|
|
Comm | 0.0019331 | 0.0019941 | 0.0020552 | 0.1 | 0.45
|
|
Output | 0.00013781 | 0.00016308 | 0.00018835 | 0.0 | 0.04
|
|
Modify | 0.00050378 | 0.00050449 | 0.00050521 | 0.0 | 0.11
|
|
Other | | 0.0004425 | | | 0.10
|
|
|
|
Nlocal: 150 ave 157 max 143 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 1
|
|
Nghost: 399 ave 402 max 396 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 1
|
|
Neighs: 1230.5 ave 1756 max 705 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 2461
|
|
Ave neighs/atom = 8.20333
|
|
Neighbor list builds = 15
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|