103 lines
3.4 KiB
Groff
103 lines
3.4 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
|
|
# Point dipoles in a 2d box
|
|
|
|
units lj
|
|
atom_style charge
|
|
|
|
read_data data.NaCl
|
|
orthogonal box = (0 0 0) to (1 1 1)
|
|
1 by 1 by 2 MPI processor grid
|
|
reading atoms ...
|
|
8 atoms
|
|
|
|
replicate 8 8 8
|
|
orthogonal box = (0 0 0) to (8 8 8)
|
|
1 by 1 by 2 MPI processor grid
|
|
4096 atoms
|
|
Time spent = 0.000344753 secs
|
|
|
|
velocity all create 1.5 49893
|
|
|
|
neighbor 1.0 bin
|
|
neigh_modify delay 0
|
|
|
|
fix 1 all nve
|
|
|
|
# LAMMPS computes pairwise and long-range Coulombics
|
|
|
|
#pair_style coul/long 3.0
|
|
#pair_coeff * *
|
|
#kspace_style pppm 1.0e-3
|
|
|
|
# Scafacos computes entire long-range Coulombics
|
|
# use dummy pair style to perform atom sorting
|
|
|
|
pair_style zero 1.0
|
|
pair_coeff * *
|
|
|
|
#fix 2 all scafacos p3m tolerance field 0.001
|
|
|
|
kspace_style scafacos ewald 0.001
|
|
kspace_modify scafacos tolerance field
|
|
|
|
timestep 0.005
|
|
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 = 8 8 8
|
|
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) = 4.574 | 4.574 | 4.574 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1.5 -1.7475938 0 0.50185691 11.99707
|
|
10 1.500011 -1.747529 0 0.50193816 11.997158
|
|
20 1.5000023 -1.7475152 0 0.50193898 11.997089
|
|
30 1.4999308 -1.747404 0 0.50194285 11.996517
|
|
40 1.4997722 -1.7471622 0 0.50194686 11.995248
|
|
50 1.4995835 -1.746878 0 0.50194808 11.993739
|
|
60 1.4996054 -1.7469114 0 0.50194749 11.993914
|
|
70 1.5004341 -1.7481558 0 0.50194592 12.000543
|
|
80 1.5033218 -1.7524875 0 0.50194458 12.023638
|
|
90 1.5108306 -1.7637462 0 0.50194636 12.083694
|
|
100 1.5292479 -1.7913449 0 0.50196695 12.230996
|
|
Loop time of 566.796 on 2 procs for 100 steps with 4096 atoms
|
|
|
|
Performance: 76.218 tau/day, 0.176 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 | 0.0010231 | 0.0010413 | 0.0010595 | 0.1 | 0.00
|
|
Kspace | 566.77 | 566.77 | 566.77 | 0.0 | 99.99
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.019707 | 0.01982 | 0.019932 | 0.1 | 0.00
|
|
Output | 0.0002656 | 0.00029266 | 0.00031972 | 0.0 | 0.00
|
|
Modify | 0.0055575 | 0.0055707 | 0.0055838 | 0.0 | 0.00
|
|
Other | | 0.002497 | | | 0.00
|
|
|
|
Nlocal: 2048 ave 2048 max 2048 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7168 ave 7168 max 7168 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 0
|
|
Neighs: 262144 ave 262144 max 262144 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 524288
|
|
Ave neighs/atom = 128
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Total wall time: 0:09:38
|