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af7cfdee
Commit
af7cfdee
authored
11 months ago
by
Rafael Ravedutti Lucio Machado
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Update README.md again
Signed-off-by:
Rafael Ravedutti
<
rafael.r.ravedutti@fau.de
>
parent
d7b36e73
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af7cfdee
...
@@ -37,6 +37,19 @@ def final_integrate(i):
...
@@ -37,6 +37,19 @@ def final_integrate(i):
After defining the methods, it is necessary to setup the P4IRS simulations:
After defining the methods, it is necessary to setup the P4IRS simulations:
```
python
```
python
dt
=
0.005
cutoff_radius
=
2.5
skin
=
0.3
ntypes
=
4
sigma
=
1.0
epsilon
=
1.0
sigma6
=
sigma
**
6
nx
=
32
ny
=
32
nz
=
32
rho
=
0.8442
temp
=
1.44
# Simulation setup
# Simulation setup
psim
=
pairs
.
simulation
(
psim
=
pairs
.
simulation
(
"
md
"
,
# Simulation identifier
"
md
"
,
# Simulation identifier
...
@@ -52,20 +65,16 @@ psim.add_property('force', pairs.vector(), volatile=True)
...
@@ -52,20 +65,16 @@ psim.add_property('force', pairs.vector(), volatile=True)
# Features and their properties
# Features and their properties
psim
.
add_feature
(
'
type
'
,
ntypes
)
psim
.
add_feature
(
'
type
'
,
ntypes
)
psim
.
add_feature_property
(
'
type
'
,
'
epsilon
'
,
pairs
.
real
(),
[...])
psim
.
add_feature_property
(
'
type
'
,
'
epsilon
'
,
pairs
.
real
(),
[
epsilon
for
i
in
range
(
ntypes
*
ntypes
)])
psim
.
add_feature_property
(
'
type
'
,
'
sigma6
'
,
pairs
.
real
(),
[...])
psim
.
add_feature_property
(
'
type
'
,
'
sigma6
'
,
pairs
.
real
(),
[
sigma6
for
i
in
range
(
ntypes
*
ntypes
)])
# Simulation domain
psim
.
set_domain
([
xmin
,
ymin
,
zmin
,
xmax
,
ymax
,
zmax
])
# Initial state
# Simulation domain and initial state
psim
.
read_particle_data
(
psim
.
copper_fcc_lattice
(
nx
,
ny
,
nz
,
rho
,
temp
,
ntypes
)
"
data/copper_fcc_lattice.input
"
,
psim
.
set_domain_partitioner
(
pairs
.
regular_domain_partitioner
())
[
'
type
'
,
'
mass
'
,
'
position
'
,
'
velocity
'
],
psim
.
compute_thermo
(
100
)
pairs
.
point_mass
())
```
```
Then the optimization strategies and visualization settings to use:
Then
, define
the optimization strategies and visualization settings to use:
```
python
```
python
# Optimization settings
# Optimization settings
...
...
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