Support constant lambda in APIP.
This commit is contained in:
David Immel
@ -0,0 +1,197 @@
|
||||
LAMMPS (2 Apr 2025 - Development - )
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (28.92 28.92 28.92)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
2047 atoms
|
||||
reading velocities ...
|
||||
2047 velocities
|
||||
read_data CPU = 0.009 seconds
|
||||
ACE version: 2023.11.25
|
||||
Recursive evaluator is used by ACE
|
||||
Loading ../../../potentials/Cu-PBE-core-rep.ace
|
||||
Total number of basis functions
|
||||
Cu: 16 (r=1) 726 (r>1)
|
||||
Mapping LAMMPS atom type #1(Cu) -> ACE species type #0
|
||||
atomic load lambda:
|
||||
fast potential: extract eam/apip:time_per_atom
|
||||
precise potential: extract pace/apip:time_per_atom
|
||||
lambda_input: extract lambda_input:time_per_atom
|
||||
lambda: extract lambda_zone:time_per_atom
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
- fix lambda command: doi.org/10.1063/5.0245877
|
||||
The log file lists these citations in BibTeX format.
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 9.4
|
||||
ghost atom cutoff = 9.4
|
||||
binsize = 4.7, bins = 7 7 7
|
||||
5 neighbor lists, perpetual/occasional/extra = 5 0 0
|
||||
(1) pair eam/fs/apip, perpetual, trim from (3)
|
||||
attributes: full, newton on, cut 7.50679
|
||||
pair build: trim
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair pace/apip, perpetual
|
||||
attributes: full, newton on, cut 9.4
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(3) pair lambda_input/csp, perpetual, trim from (2)
|
||||
attributes: full, newton on, cut 8
|
||||
pair build: trim
|
||||
stencil: none
|
||||
bin: none
|
||||
(4) pair lambda/zone, perpetual
|
||||
attributes: full, newton on, ghost
|
||||
pair build: full/bin/ghost
|
||||
stencil: full/ghost/bin/3d
|
||||
bin: standard
|
||||
(5) fix lambda_thermostat, perpetual, copy from (2)
|
||||
attributes: full, newton on
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Setting up Verlet run ...
|
||||
Unit style : metal
|
||||
Current step : 0
|
||||
Time step : 0.001
|
||||
Per MPI rank memory allocation (min/avg/max) = 52.93 | 52.93 | 52.93 Mbytes
|
||||
Step TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3]
|
||||
0 -7408.7649 1993 42 12
|
||||
1 -7408.7649 1993 42 12
|
||||
2 -7408.7649 1993 42 12
|
||||
3 -7408.765 1993 42 12
|
||||
4 -7408.765 1993 42 12
|
||||
5 -7408.765 1993 42 12
|
||||
6 -7408.765 1993 42 12
|
||||
7 -7408.765 1993 42 12
|
||||
8 -7408.765 1993 42 12
|
||||
9 -7408.765 1993 42 12
|
||||
10 -7408.7651 1993 42 12
|
||||
11 -7408.7651 1993 42 12
|
||||
12 -7408.7651 1993 42 12
|
||||
13 -7408.7651 1993 42 12
|
||||
14 -7408.7651 1993 42 12
|
||||
15 -7408.7651 1993 42 12
|
||||
16 -7408.7652 1993 42 12
|
||||
17 -7408.7652 1993 42 12
|
||||
18 -7408.7652 1993 42 12
|
||||
19 -7408.7652 1993 42 12
|
||||
20 -7408.7652 1993 42 12
|
||||
21 -7408.7652 1993 42 12
|
||||
22 -7408.7652 1993 42 12
|
||||
23 -7408.7652 1993 42 12
|
||||
24 -7408.7652 1993 42 12
|
||||
25 -7408.7652 1993 42 12
|
||||
26 -7408.7652 1993 42 12
|
||||
27 -7408.7652 1993 42 12
|
||||
28 -7408.7652 1993 42 12
|
||||
29 -7408.7652 1993 42 12
|
||||
30 -7408.7652 1993 42 12
|
||||
31 -7408.7652 1993 42 12
|
||||
32 -7408.7652 1993 42 12
|
||||
33 -7408.7652 1993 42 12
|
||||
34 -7408.7652 1993 42 12
|
||||
35 -7408.7652 1993 42 12
|
||||
36 -7408.7652 1993 42 12
|
||||
37 -7408.7652 1993 42 12
|
||||
38 -7408.7652 1993 42 12
|
||||
39 -7408.7652 1993 42 12
|
||||
40 -7408.7652 1993 42 12
|
||||
41 -7408.7652 1993 42 12
|
||||
42 -7408.7652 1993 42 12
|
||||
43 -7408.7652 1993 42 12
|
||||
44 -7408.7652 1993 42 12
|
||||
45 -7408.7652 1993 42 12
|
||||
46 -7408.7652 1993 42 12
|
||||
47 -7408.7653 1993 42 12
|
||||
48 -7408.7653 1993 42 12
|
||||
49 -7408.7653 1993 42 12
|
||||
50 -7408.7653 1993 42 12
|
||||
51 -7408.7653 1993 42 12
|
||||
52 -7408.7653 1993 42 12
|
||||
53 -7408.7653 1993 42 12
|
||||
54 -7408.7653 1993 42 12
|
||||
55 -7408.7653 1993 42 12
|
||||
56 -7408.7653 1993 42 12
|
||||
57 -7408.7653 1993 42 12
|
||||
58 -7408.7653 1993 42 12
|
||||
59 -7408.7653 1993 42 12
|
||||
60 -7408.7652 1993 42 12
|
||||
61 -7408.7652 1993 42 12
|
||||
62 -7408.7652 1993 42 12
|
||||
63 -7408.7652 1993 42 12
|
||||
64 -7408.7652 1993 42 12
|
||||
65 -7408.7651 1993 42 12
|
||||
66 -7408.7651 1993 42 12
|
||||
67 -7408.7651 1993 42 12
|
||||
68 -7408.7651 1993 42 12
|
||||
69 -7408.7651 1993 42 12
|
||||
70 -7408.765 1993 42 12
|
||||
71 -7408.765 1993 42 12
|
||||
72 -7408.765 1993 42 12
|
||||
73 -7408.765 1993 42 12
|
||||
74 -7408.765 1993 42 12
|
||||
75 -7408.765 1993 42 12
|
||||
76 -7408.765 1993 42 12
|
||||
77 -7408.765 1993 42 12
|
||||
78 -7408.765 1993 42 12
|
||||
79 -7408.765 1993 42 12
|
||||
80 -7408.765 1993 42 12
|
||||
81 -7408.765 1993 42 12
|
||||
82 -7408.765 1993 42 12
|
||||
83 -7408.765 1993 42 12
|
||||
84 -7408.765 1993 42 12
|
||||
85 -7408.765 1993 42 12
|
||||
86 -7408.765 1993 42 12
|
||||
87 -7408.765 1993 42 12
|
||||
88 -7408.765 1993 42 12
|
||||
89 -7408.7651 1993 42 12
|
||||
90 -7408.7651 1993 42 12
|
||||
91 -7408.7651 1993 42 12
|
||||
92 -7408.7651 1993 42 12
|
||||
93 -7408.7651 1993 42 12
|
||||
94 -7408.7651 1993 42 12
|
||||
95 -7408.7651 1993 42 12
|
||||
96 -7408.7651 1993 42 12
|
||||
97 -7408.7651 1993 42 12
|
||||
98 -7408.7651 1993 42 12
|
||||
99 -7408.7651 1993 42 12
|
||||
100 -7408.7651 1993 42 12
|
||||
Loop time of 2.22278 on 1 procs for 100 steps with 2047 atoms
|
||||
|
||||
Performance: 3.887 ns/day, 6.174 hours/ns, 44.989 timesteps/s, 92.092 katom-step/s
|
||||
99.8% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.0932 | 2.0932 | 2.0932 | 0.0 | 94.17
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.012523 | 0.012523 | 0.012523 | 0.0 | 0.56
|
||||
Output | 0.0093062 | 0.0093062 | 0.0093062 | 0.0 | 0.42
|
||||
Modify | 0.10558 | 0.10558 | 0.10558 | 0.0 | 4.75
|
||||
Other | | 0.002148 | | | 0.10
|
||||
|
||||
Nlocal: 2047 ave 2047 max 2047 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7790 ave 7790 max 7790 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 291196 ave 291196 max 291196 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 291196
|
||||
Ave neighs/atom = 142.25501
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
Reference in New Issue
Block a user