93 lines
3.7 KiB
Plaintext
93 lines
3.7 KiB
Plaintext
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)
|
|
2 by 2 by 4 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 ewald 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 ewald ...
|
|
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) = 3.313 | 3.501 | 3.689 Mbytes
|
|
Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
|
|
0 300 0 0 0.49647271 0 0.49647271 0 0
|
|
10 300 0.051135063 0.014582562 0.44286522 0.02180093 0.46466616 0 0.0043601861
|
|
20 300 0.10210872 0.058693359 0.37869251 0.087746571 0.46643909 0 0.017549314
|
|
30 300 0.15278506 0.13468789 0.26730177 0.2013584 0.46866017 0 0.040271679
|
|
40 300 0.19430375 0.50949535 0.083356437 0.76169555 0.84505198 0 0.15233911
|
|
50 300 0.23220921 1.1731116 -0.055261984 1.7538018 1.6985399 0 0.35076037
|
|
60 300 0.27002859 1.3589639 -0.33351524 2.031651 1.6981358 0 0.4063302
|
|
70 300 0.30781388 1.6482648 -0.76570045 2.4641559 1.6984554 0 0.49283118
|
|
80 300 0.34566283 2.8640899 -2.4038488 4.2818144 1.8779656 0 0.85636288
|
|
90 300 0.38424087 93.168442 -2.5911448 139.28682 136.69568 0 27.857364
|
|
100 300 0.42331123 94.146897 -1.3480439 140.74961 139.40157 0 28.149922
|
|
Loop time of 0.423331 on 16 procs for 100 steps with 300 atoms
|
|
|
|
Performance: 102047.913 tau/day, 236.222 timesteps/s
|
|
99.2% CPU use with 16 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 2.5988e-05 | 3.6508e-05 | 5.5075e-05 | 0.0 | 0.01
|
|
Kspace | 0.41852 | 0.41925 | 0.41976 | 0.1 | 99.04
|
|
Neigh | 0.00023413 | 0.00056887 | 0.0012875 | 0.0 | 0.13
|
|
Comm | 0.0019519 | 0.0022772 | 0.0027158 | 0.5 | 0.54
|
|
Output | 0.00028276 | 0.00030752 | 0.0003624 | 0.0 | 0.07
|
|
Modify | 8.3685e-05 | 0.0001286 | 0.00018764 | 0.0 | 0.03
|
|
Other | | 0.000758 | | | 0.18
|
|
|
|
Nlocal: 18.75 ave 39 max 6 min
|
|
Histogram: 6 1 1 0 1 2 2 1 1 1
|
|
Nghost: 122.812 ave 195 max 63 min
|
|
Histogram: 8 0 0 0 0 0 0 1 3 4
|
|
Neighs: 160.625 ave 598 max 13 min
|
|
Histogram: 8 2 1 1 1 0 0 2 0 1
|
|
|
|
Total # of neighbors = 2570
|
|
Ave neighs/atom = 8.56667
|
|
Neighbor list builds = 23
|
|
Dangerous builds = 16
|
|
Total wall time: 0:00:00
|