doc pages for new Python function wrappers
This commit is contained in:
99
examples/python/log.1May25.python.wrap.g++.1
Normal file
99
examples/python/log.1May25.python.wrap.g++.1
Normal file
@ -0,0 +1,99 @@
|
||||
LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-125-g7ca493917a-modified)
|
||||
# 3d Lennard-Jones melt with equal- and atom-style variables which
|
||||
# use a Python function wrapper in their formulas
|
||||
|
||||
variable x index 5
|
||||
variable y index 5
|
||||
variable z index 5
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 $x 0 $y 0 $z
|
||||
region box block 0 5 0 $y 0 $z
|
||||
region box block 0 5 0 5 0 $z
|
||||
region box block 0 5 0 5 0 5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 20 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
variable foo python truncate
|
||||
python truncate return v_foo input 1 v_pyarg1 format fi here """
|
||||
def truncate(x):
|
||||
return int(x)
|
||||
"""
|
||||
variable pyarg1 internal 0.0
|
||||
|
||||
variable scalar equal py_foo(4.5)
|
||||
print "TRUNCATE ${scalar}"
|
||||
TRUNCATE 4
|
||||
|
||||
variable xtrunc atom py_foo(x)
|
||||
variable ytrunc atom py_foo(y)
|
||||
variable ztrunc atom py_foo(z)
|
||||
|
||||
#dump 1 all custom 100 tmp.dump id x y z
|
||||
dump 1 all custom 100 tmp.dump id x y z v_xtrunc v_ytrunc v_ztrunc
|
||||
|
||||
run 100
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 20 steps, delay = 0 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 6 6 6
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 2.644 | 2.644 | 2.644 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.44 -6.7733681 0 -4.6176881 -5.0221006
|
||||
100 0.75627408 -5.7580082 0 -4.6258659 0.21870071
|
||||
Loop time of 0.0160255 on 1 procs for 100 steps with 500 atoms
|
||||
|
||||
Performance: 2695709.610 tau/day, 6240.069 timesteps/s, 3.120 Matom-step/s
|
||||
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.011326 | 0.011326 | 0.011326 | 0.0 | 70.67
|
||||
Neigh | 0.002924 | 0.002924 | 0.002924 | 0.0 | 18.25
|
||||
Comm | 0.00046255 | 0.00046255 | 0.00046255 | 0.0 | 2.89
|
||||
Output | 0.0010398 | 0.0010398 | 0.0010398 | 0.0 | 6.49
|
||||
Modify | 0.00020589 | 0.00020589 | 0.00020589 | 0.0 | 1.28
|
||||
Other | | 6.725e-05 | | | 0.42
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1941 ave 1941 max 1941 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 18766 ave 18766 max 18766 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 18766
|
||||
Ave neighs/atom = 37.532
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:00
|
||||
Reference in New Issue
Block a user