From af7cfdee2c21e5eccf13bd18cef06572bf1999c8 Mon Sep 17 00:00:00 2001
From: Rafael Ravedutti <rafael.r.ravedutti@fau.de>
Date: Mon, 22 Jul 2024 18:05:34 +0200
Subject: [PATCH] Update README.md again
Signed-off-by: Rafael Ravedutti <rafael.r.ravedutti@fau.de>
---
README.md | 31 ++++++++++++++++++++-----------
1 file changed, 20 insertions(+), 11 deletions(-)
diff --git a/README.md b/README.md
index affe4f5..bcef6a2 100644
--- a/README.md
+++ b/README.md
@@ -37,6 +37,19 @@ def final_integrate(i):
After defining the methods, it is necessary to setup the P4IRS simulations:
```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
psim = pairs.simulation(
"md", # Simulation identifier
@@ -52,20 +65,16 @@ psim.add_property('force', pairs.vector(), volatile=True)
# Features and their properties
psim.add_feature('type', ntypes)
-psim.add_feature_property('type', 'epsilon', pairs.real(), [...])
-psim.add_feature_property('type', 'sigma6', pairs.real(), [...])
-
-# Simulation domain
-psim.set_domain([xmin, ymin, zmin, xmax, ymax, zmax])
+psim.add_feature_property('type', 'epsilon', pairs.real(), [epsilon for i in range(ntypes * ntypes)])
+psim.add_feature_property('type', 'sigma6', pairs.real(), [sigma6 for i in range(ntypes * ntypes)])
-# Initial state
-psim.read_particle_data(
- "data/copper_fcc_lattice.input",
- ['type', 'mass', 'position', 'velocity'],
- pairs.point_mass())
+# Simulation domain and initial state
+psim.copper_fcc_lattice(nx, ny, nz, rho, temp, ntypes)
+psim.set_domain_partitioner(pairs.regular_domain_partitioner())
+psim.compute_thermo(100)
```
-Then the optimization strategies and visualization settings to use:
+Then, define the optimization strategies and visualization settings to use:
```python
# Optimization settings
--
GitLab