From d7b36e73c4700d4230c1827a40e62b918dbb33ca Mon Sep 17 00:00:00 2001
From: Rafael Ravedutti <rafael.r.ravedutti@fau.de>
Date: Mon, 22 Jul 2024 18:02:26 +0200
Subject: [PATCH] Fix epsilon and sigma6 for md.py
Signed-off-by: Rafael Ravedutti <rafael.r.ravedutti@fau.de>
---
examples/md.py | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/examples/md.py b/examples/md.py
index d06d664..32bc1da 100644
--- a/examples/md.py
+++ b/examples/md.py
@@ -48,8 +48,8 @@ psim.add_property('mass', pairs.real(), 1.0)
psim.add_property('linear_velocity', pairs.vector())
psim.add_property('force', pairs.vector(), volatile=True)
psim.add_feature('type', ntypes)
-psim.add_feature_property('type', 'epsilon', pairs.real(), [sigma for i in range(ntypes * ntypes)])
-psim.add_feature_property('type', 'sigma6', pairs.real(), [epsilon for i in range(ntypes * ntypes)])
+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)])
psim.copper_fcc_lattice(nx, ny, nz, rho, temp, ntypes)
#psim.set_domain_partitioner(pairs.block_forest())
--
GitLab