From 0a80c07368763f19a30d5b8badcdd94a3a135def Mon Sep 17 00:00:00 2001
From: Rafael Ravedutti Lucio Machado <rafael.r.ravedutti@fau.de>
Date: Fri, 18 Dec 2020 21:35:08 +0100
Subject: [PATCH] Adjust input and include PBC
Signed-off-by: Rafael Ravedutti Lucio Machado <rafael.r.ravedutti@fau.de>
---
data/minimd_setup_4x4x4.input | 2 +-
sim/particle_simulation.py | 8 ++++----
2 files changed, 5 insertions(+), 5 deletions(-)
diff --git a/data/minimd_setup_4x4x4.input b/data/minimd_setup_4x4x4.input
index a31ad86..239cf84 100644
--- a/data/minimd_setup_4x4x4.input
+++ b/data/minimd_setup_4x4x4.input
@@ -1,4 +1,4 @@
--2.8,9.5184,-2.8,9.5184,-2.8,9.5184
+0,6.7184,0,6.7184,0,6.7184
1,0,0,0,-1.13216,0.0489689,-2.03943
1,1.6796,0,0,0.689294,0.210488,-1.97539
1,3.3592,0,0,-1.6486,0.372007,-1.91135
diff --git a/sim/particle_simulation.py b/sim/particle_simulation.py
index ce0ba31..32f3666 100644
--- a/sim/particle_simulation.py
+++ b/sim/particle_simulation.py
@@ -175,8 +175,8 @@ class ParticleSimulation:
def generate(self):
timestep = Timestep(self, self.ntimesteps, [
(EnforcePBC(self.pbc).lower(), 20),
- #(SetupPBC(self.pbc).lower(), 20),
- #UpdatePBC(self.pbc).lower(),
+ (SetupPBC(self.pbc).lower(), 20),
+ UpdatePBC(self.pbc).lower(),
(CellListsBuild(self.cell_lists).lower(), 20),
PropertiesResetVolatile(self).lower(),
self.kernels.lower()
@@ -188,8 +188,8 @@ class ParticleSimulation:
CellListsStencilBuild(self.cell_lists).lower(),
self.setups.lower(),
EnforcePBC(self.pbc).lower(),
- #SetupPBC(self.pbc).lower(),
- #UpdatePBC(self.pbc).lower(),
+ SetupPBC(self.pbc).lower(),
+ UpdatePBC(self.pbc).lower(),
CellListsBuild(self.cell_lists).lower(),
Block(self, VTKWrite(self, self.vtk_file, 0)),
timestep.as_block()
--
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