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multiscale
lammps
Commits
ccdfde49
Commit
ccdfde49
authored
6 years ago
by
PabloPiaggi
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Update example log file
parent
136e247c
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examples/USER/misc/entropy/log.entropy
+34
-34
34 additions, 34 deletions
examples/USER/misc/entropy/log.entropy
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34 additions
and
34 deletions
examples/USER/misc/entropy/log.entropy
+
34
−
34
View file @
ccdfde49
LAMMPS (
30 Mar
201
8
)
LAMMPS (
4 Jan
201
9
)
units metal
atom_style full
...
...
@@ -45,10 +45,10 @@ fix 1 all nph x 1. 1. 10.
fix 2 all temp/csvr 350. 350. 0.1 64582
run 1000
WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:13
8
)
WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:13
8
)
WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:13
8
)
WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:13
8
)
WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:13
9
)
WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:13
9
)
WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:13
9
)
WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:13
9
)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
...
...
@@ -56,27 +56,27 @@ Neighbor list info ...
ghost atom cutoff = 13.2
binsize = 6.6, bins = 21 6 6
5 neighbor lists, perpetual/occasional/extra = 5 0 0
(1) pair eam/fs, perpetual
(1) pair eam/fs, perpetual
, half/full from (2)
attributes: half, newton on
pair build: half
/bin
/newton
/tri
stencil:
half/bin/3d/newton/tri
bin:
standard
pair build: half
full
/newton
stencil:
none
bin:
none
(2) compute entropy/atom, perpetual
attributes: full, newton on
, ghost
pair build: full/bin
/ghost
stencil: full/
ghost/
bin/3d
attributes: full, newton on
pair build: full/bin
stencil: full/bin/3d
bin: standard
(3) compute entropy/atom, perpetual, copy from (2)
attributes: full, newton on
, ghost
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(4) compute entropy/atom, perpetual
, copy from (2)
(4) compute entropy/atom, perpetual
attributes: full, newton on, ghost
pair build:
copy
stencil:
none
bin:
none
(5) compute entropy/atom, perpetual, copy from (
2
)
pair build:
full/bin/ghost
stencil:
full/ghost/bin/3d
bin:
standard
(5) compute entropy/atom, perpetual, copy from (
4
)
attributes: full, newton on, ghost
pair build: copy
stencil: none
...
...
@@ -85,34 +85,34 @@ Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.002
Per MPI rank memory allocation (min/avg/max) =
25
.6
8
|
25
.6
9
|
25
.6
9
Mbytes
Per MPI rank memory allocation (min/avg/max) =
19
.6 |
19
.6 |
19
.6 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 346.29871 -4285.222 0 -4101.9191 594.65353 165399.75
500 359.337
58
-4285.247 0 -4095.042
3
47
1.98587
165847.
18
1000 348.996
59
-4276.22
74
0 -4091.49
64
149.
27188
16696
6.18
Loop time of
5.3437
on 4 procs for 1000 steps with 4096 atoms
500 359.337
69
-4285.247
2
0 -4095.042
4
47
2.02043
165847.
09
1000 348.996
83
-4276.22
82
0 -4091.49
71
149.
38771
16696
5.86
Loop time of
4.4394
on 4 procs for 1000 steps with 4096 atoms
Performance: 3
2.337
ns/day, 0.
742
hours/ns,
187.13
6 timesteps/s
99.
8
% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 3
8.924
ns/day, 0.
617
hours/ns,
225.25
6 timesteps/s
99.
5
% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair |
4.2832
|
4.3257
|
4.383
9 |
1.8
| 80.9
5
Bond |
0.00018309
| 0.0001
9825
| 0.000
2
14
18
| 0.0 | 0.00
Neigh | 0.4
2195
| 0.4
2512
| 0.4
2739
|
0.3 | 7.96
Comm | 0.0
51679
| 0.11
01
| 0.1
4916
| 1
0.8
| 2.
06
Output | 0.
40909
| 0.
4091
| 0.
40911
| 0.0 |
7.66
Modify | 0.0
60869
| 0.0
61921
| 0.0
6327
| 0.
4
| 1.1
6
Other | | 0.01
161
| | | 0.2
2
Pair |
3.5298
|
3.5931
|
3.666
9 |
2.6
| 80.9
4
Bond |
8.2099e-05
| 0.0001
1444
| 0.00014
673
| 0.0 | 0.00
Neigh | 0.4
3384
| 0.4
445
| 0.4
5558
|
1.4 | 10.01
Comm | 0.0
48904
| 0.11
122
| 0.1
6728
| 1
2.7
| 2.
51
Output | 0.
22595
| 0.
22595
| 0.
22596
| 0.0 |
5.09
Modify | 0.0
53103
| 0.0
53795
| 0.0
54549
| 0.
3
| 1.
2
1
Other | | 0.01
068
| | | 0.2
4
Nlocal: 1024 ave 1040 max 1001 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Nghost: 4614.25 ave 4700 max 4540 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 121747 ave 126398 max 11693
1
min
Neighs: 121747 ave 126398 max 11693
0
min
Histogram: 1 0 0 1 0 0 1 0 0 1
FullNghs: 243494 ave 252523 max 23384
2
min
FullNghs: 243494 ave 252523 max 23384
1
min
Histogram: 1 0 0 1 0 0 1 0 0 1
Total # of neighbors = 973974
...
...
@@ -121,4 +121,4 @@ Ave special neighs/atom = 0
Neighbor list builds = 13
Dangerous builds = 0
Total wall time: 0:00:0
5
Total wall time: 0:00:0
4
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