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 = 0.0003407 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 fmm 0.001
|
|
kspace_modify scafacos tolerance energy
|
|
|
|
timestep 0.005
|
|
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 = 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 -1.7475646 0 0.50188608 10.44368
|
|
10 1.5000016 -1.7475671 0 0.50188602 10.44369
|
|
20 1.4999827 -1.7475388 0 0.50188592 10.443564
|
|
30 1.4999016 -1.7474173 0 0.5018858 10.443023
|
|
40 1.4997356 -1.7471685 0 0.50188572 10.441917
|
|
50 1.4995414 -1.7468771 0 0.5018858 10.440623
|
|
60 1.4995587 -1.7469027 0 0.50188622 10.440739
|
|
70 1.5003837 -1.7481389 0 0.50188727 10.446238
|
|
80 1.5032684 -1.7524625 0 0.50188958 10.465466
|
|
90 1.5107749 -1.763714 0 0.50189507 10.515502
|
|
100 1.52919 -1.791306 0 0.50191895 10.638261
|
|
Loop time of 17.9401 on 2 procs for 100 steps with 4096 atoms
|
|
|
|
Performance: 2408.014 tau/day, 5.574 timesteps/s
|
|
99.9% CPU use with 2 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0010042 | 0.0010235 | 0.0010428 | 0.1 | 0.01
|
|
Kspace | 17.912 | 17.912 | 17.912 | 0.0 | 99.84
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.018252 | 0.018528 | 0.018804 | 0.2 | 0.10
|
|
Output | 0.00034094 | 0.00035989 | 0.00037885 | 0.0 | 0.00
|
|
Modify | 0.0055602 | 0.0056567 | 0.0057533 | 0.1 | 0.03
|
|
Other | | 0.002716 | | | 0.02
|
|
|
|
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: 0:00:19
|