From cce65f5bf93a8fec7faa3288de461b9e053cbfc6 Mon Sep 17 00:00:00 2001
From: Rafael Ravedutti <rafaelravedutti@gmail.com>
Date: Sat, 30 Dec 2023 12:00:54 +0100
Subject: [PATCH] Rename lj example to md
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
---
Makefile | 4 ++--
examples/{lj.py => md.py} | 8 ++++----
2 files changed, 6 insertions(+), 6 deletions(-)
rename examples/{lj.py => md.py} (90%)
diff --git a/Makefile b/Makefile
index 1a2a8c3..0e23434 100644
--- a/Makefile
+++ b/Makefile
@@ -1,7 +1,7 @@
.PHONY: all build clean
# General settings
-TESTCASE=dem
+TESTCASE=md
PYCMD=python3
# C/C++ compiler settings
@@ -82,4 +82,4 @@ $(GPU_BIN): $(GPU_SRC) $(GPU_OBJ_PATH)/pairs.o $(GPU_OBJ_PATH)/regular_6d_stenci
clean:
@echo "Cleaning..."
- rm -rf build $(CPU_BIN) $(GPU_BIN) lj.o $(CPU_SRC) $(GPU_SRC) dist pairs.egg-info functions functions.pdf $(CPU_OBJ_PATH) $(GPU_OBJ_PATH)
+ rm -rf build $(CPU_BIN) $(GPU_BIN) $(CPU_SRC) $(GPU_SRC) dist pairs.egg-info functions functions.pdf $(CPU_OBJ_PATH) $(GPU_OBJ_PATH)
diff --git a/examples/lj.py b/examples/md.py
similarity index 90%
rename from examples/lj.py
rename to examples/md.py
index 7d555f8..574eb2e 100644
--- a/examples/lj.py
+++ b/examples/md.py
@@ -2,7 +2,7 @@ import pairs
import sys
-def lj(i, j):
+def lennard_jones(i, j):
sr2 = 1.0 / squared_distance(i, j)
sr6 = sr2 * sr2 * sr2 * sigma6[i, j]
apply(force, delta(i, j) * (48.0 * sr6 * (sr6 - 0.5) * sr2 * epsilon[i, j]))
@@ -35,7 +35,7 @@ nz = 32
rho = 0.8442
temp = 1.44
-psim = pairs.simulation("lj", [pairs.point_mass()], timesteps=200, double_prec=True)
+psim = pairs.simulation("md", [pairs.point_mass()], timesteps=200, double_prec=True)
if target == 'gpu':
psim.target(pairs.target_gpu())
@@ -57,9 +57,9 @@ psim.compute_thermo(100)
psim.reneighbor_every(20)
#psim.compute_half()
psim.build_neighbor_lists(cutoff_radius + skin)
-#psim.vtk_output(f"output/lj_{target}")
+#psim.vtk_output(f"output/md_{target}")
psim.compute(initial_integrate, symbols={'dt': dt}, pre_step=True, skip_first=True)
-psim.compute(lj, cutoff_radius)
+psim.compute(lennard_jones, cutoff_radius)
psim.compute(final_integrate, symbols={'dt': dt}, skip_first=True)
psim.generate()
--
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