diff --git a/Makefile b/Makefile index 1a2a8c3135aa51b53d9837ce6c4db9e15655ad8b..0e2343478c620beed2cf1924609054e6fc0d85ef 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 7d555f87040a85c53a0c387b70bc1caa65a9969a..574eb2e562517415639493061d3ee0e64a6ae979 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()