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124 lines (116 loc) · 5.61 KB
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using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Created orthogonal box = (-50 -15 -50) to (50 15 50)
1 by 1 by 1 MPI processor grid
Created 200 atoms
using lattice units in orthogonal box = (-50 -15 -50) to (50 15 50)
create_atoms CPU = 0.000 seconds
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.822
ghost atom cutoff = 5.822
binsize = 2.911, bins = 35 11 35
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/omp, perpetual
attributes: half, newton on, omp
pair build: half/bin/newton/atomonly/omp
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 9.834 | 9.834 | 9.834 Mbytes
Step Temp TotEng v_n_center
0 0 3.3007985 38
2000 123.33504 73.302995 29
4000 113.65276 67.625953 20
6000 124.54212 74.57502 17
8000 123.32576 73.700047 11
10000 123.58522 73.403885 8
12000 130.83427 77.864596 6
14000 120.87793 71.991824 3
16000 108.60815 64.565425 3
18000 138.01855 82.524345 5
20000 129.25962 77.202007 4
22000 116.40626 69.0515 5
24000 119.21922 71.414083 4
26000 107.22026 63.808785 4
28000 122.46505 72.783556 5
30000 126.61462 75.410945 5
32000 119.0861 70.769779 5
34000 119.4026 71.203896 6
36000 111.20268 66.382457 4
38000 113.90447 67.699772 3
40000 125.5286 75.538558 4
42000 115.39693 69.632847 2
44000 122.02794 74.001542 2
46000 117.99764 70.764736 5
48000 134.45454 80.303108 2
50000 130.05813 77.197545 2
Loop time of 2.42219 on 8 procs for 50000 steps with 200 atoms
Performance: 3567.022 ns/day, 0.007 hours/ns, 20642.490 timesteps/s, 4.128 Matom-step/s
808.6% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.15775 | 0.15775 | 0.15775 | 0.0 | 6.51
Neigh | 0.0084929 | 0.0084929 | 0.0084929 | 0.0 | 0.35
Comm | 0.040014 | 0.040014 | 0.040014 | 0.0 | 1.65
Output | 0.0080011 | 0.0080011 | 0.0080011 | 0.0 | 0.33
Modify | 2.1828 | 2.1828 | 2.1828 | 0.0 | 90.12
Other | | 0.02511 | | | 1.04
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 155 ave 155 max 155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 46 ave 46 max 46 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 46
Ave neighs/atom = 0.23
Neighbor list builds = 549
Dangerous builds = 0
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes
Step Temp TotEng v_n_center
0 130.05813 77.197545 2
200000 115.64614 68.803697 2
400000 108.7565 65.121179 1
600000 124.31644 73.816077 1
800000 115.35821 69.436438 0
1000000 123.84422 73.815155 0
1200000 118.61121 70.753844 1
1400000 136.43702 81.362324 2
1600000 122.26938 73.282353 0
1800000 131.75064 78.708238 1
2000000 116.80763 69.583748 2
Loop time of 112.831 on 8 procs for 2000000 steps with 200 atoms
Performance: 3063.000 ns/day, 0.008 hours/ns, 17725.693 timesteps/s, 3.545 Matom-step/s
803.1% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.9705 | 6.9705 | 6.9705 | 0.0 | 6.18
Neigh | 0.42844 | 0.42844 | 0.42844 | 0.0 | 0.38
Comm | 1.9352 | 1.9352 | 1.9352 | 0.0 | 1.72
Output | 0.45635 | 0.45635 | 0.45635 | 0.0 | 0.40
Modify | 101.89 | 101.89 | 101.89 | 0.0 | 90.30
Other | | 1.154 | | | 1.02
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 175 ave 175 max 175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 57 ave 57 max 57 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 57
Ave neighs/atom = 0.285
Neighbor list builds = 22000
Dangerous builds = 0