forked from lijiext/lammps
85 lines
2.6 KiB
Groff
85 lines
2.6 KiB
Groff
|
LAMMPS (16 Mar 2018)
|
||
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
|
||
|
|
using 1 OpenMP thread(s) per MPI task
|
||
|
|
# FENE beadspring benchmark
|
||
|
|
|
||
|
|
units lj
|
||
|
|
atom_style bond
|
||
|
|
special_bonds fene
|
||
|
|
|
||
|
|
read_data data.fene
|
||
|
|
orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
|
||
|
|
1 by 2 by 2 MPI processor grid
|
||
|
|
reading atoms ...
|
||
|
|
32000 atoms
|
||
|
|
reading velocities ...
|
||
|
|
32000 velocities
|
||
|
|
scanning bonds ...
|
||
|
|
1 = max bonds/atom
|
||
|
|
reading bonds ...
|
||
|
|
31680 bonds
|
||
|
|
2 = max # of 1-2 neighbors
|
||
|
|
2 = max # of special neighbors
|
||
|
|
|
||
|
|
neighbor 0.4 bin
|
||
|
|
neigh_modify delay 5 every 1
|
||
|
|
|
||
|
|
bond_style fene
|
||
|
|
bond_coeff 1 30.0 1.5 1.0 1.0
|
||
|
|
|
||
|
|
pair_style lj/cut 1.12
|
||
|
|
pair_modify shift yes
|
||
|
|
pair_coeff 1 1 1.0 1.0 1.12
|
||
|
|
|
||
|
|
fix 1 all nve
|
||
|
|
fix 2 all langevin 1.0 1.0 10.0 904297
|
||
|
|
|
||
|
|
timestep 0.012
|
||
|
|
|
||
|
|
run 100
|
||
|
|
Neighbor list info ...
|
||
|
|
update every 1 steps, delay 5 steps, check yes
|
||
|
|
max neighbors/atom: 2000, page size: 100000
|
||
|
|
master list distance cutoff = 1.52
|
||
|
|
ghost atom cutoff = 1.52
|
||
|
|
binsize = 0.76, bins = 45 45 45
|
||
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||
|
|
(1) pair lj/cut, perpetual
|
||
|
|
attributes: half, newton on
|
||
|
|
pair build: half/bin/newton
|
||
|
|
stencil: half/bin/3d/newton
|
||
|
|
bin: standard
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 4.605 | 4.605 | 4.606 Mbytes
|
||
|
|
Step Temp E_pair E_mol TotEng Press
|
||
|
|
0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
|
||
|
|
100 0.9736748 0.44378481 20.502389 22.40664 4.7809557
|
||
|
|
Loop time of 0.184782 on 4 procs for 100 steps with 32000 atoms
|
||
|
|
|
||
|
|
Performance: 561093.346 tau/day, 541.178 timesteps/s
|
||
|
|
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0.033747 | 0.034391 | 0.035036 | 0.3 | 18.61
|
||
|
|
Bond | 0.012475 | 0.012579 | 0.012812 | 0.1 | 6.81
|
||
|
|
Neigh | 0.083916 | 0.083953 | 0.084022 | 0.0 | 45.43
|
||
|
|
Comm | 0.012409 | 0.01363 | 0.014534 | 0.7 | 7.38
|
||
|
|
Output | 4.1246e-05 | 5.9545e-05 | 0.00010443 | 0.0 | 0.03
|
||
|
|
Modify | 0.036675 | 0.037876 | 0.038357 | 0.4 | 20.50
|
||
|
|
Other | | 0.002294 | | | 1.24
|
||
|
|
|
||
|
|
Nlocal: 8000 ave 8023 max 7978 min
|
||
|
|
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||
|
|
Nghost: 4158.75 ave 4175 max 4145 min
|
||
|
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||
|
|
Neighs: 38940 ave 39184 max 38640 min
|
||
|
|
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 155760
|
||
|
|
Ave neighs/atom = 4.8675
|
||
|
|
Ave special neighs/atom = 1.98
|
||
|
|
Neighbor list builds = 20
|
||
|
|
Dangerous builds = 20
|
||
|
|
Total wall time: 0:00:00
|