diff --git a/src/MAKE/Makefile.serial_DEBUG b/src/MAKE/Makefile.serial_DEBUG index 23f904425..2133871e2 100644 --- a/src/MAKE/Makefile.serial_DEBUG +++ b/src/MAKE/Makefile.serial_DEBUG @@ -1,114 +1,114 @@ # serial = GNU g++ compiler, no MPI SHELL = /bin/sh # --------------------------------------------------------------------- # compiler/linker settings # specify flags and libraries needed for your compiler CC = g++ -CCFLAGS = -O0 -g -std=c++1y -Wall -Wextra --pedantic -Werror +CCFLAGS = -O0 -g -std=c++1y -Wall -Wextra --pedantic SHFLAGS = -fPIC DEPFLAGS = -M LINK = g++ LINKFLAGS = -O0 -g LIB = SIZE = size ARCHIVE = ar ARFLAGS = -rc SHLIBFLAGS = -shared # --------------------------------------------------------------------- # LAMMPS-specific settings, all OPTIONAL # specify settings for LAMMPS features you will use # if you change any -D setting, do full re-compile after "make clean" # LAMMPS ifdef settings # see possible settings in Section 2.2 (step 4) of manual LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 # MPI library # see discussion in Section 2.2 (step 5) of manual # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as ibn Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts # INC = path for mpi.h, MPI compiler settings # PATH = path for MPI library # LIB = name of MPI library MPI_INC = -I../STUBS MPI_PATH = -L../STUBS MPI_LIB = -lmpi_stubs # FFT library # see discussion in Section 2.2 (step 6) of manual # can be left blank to use provided KISS FFT library # INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings # PATH = path for FFT library # LIB = name of FFT library FFT_INC = FFT_PATH = FFT_LIB = # JPEG and/or PNG library # see discussion in Section 2.2 (step 7) of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC # INC = path(s) for jpeglib.h and/or png.h # PATH = path(s) for JPEG library and/or PNG library # LIB = name(s) of JPEG library and/or PNG library JPG_INC = JPG_PATH = JPG_LIB = # --------------------------------------------------------------------- # build rules and dependencies # do not edit this section include Makefile.package.settings include Makefile.package EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) # Path to src files vpath %.cpp .. vpath %.h .. # Link target $(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) $(SIZE) $(EXE) # Library targets lib: $(OBJ) $(EXTRA_LINK_DEPENDS) $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ $(OBJ) $(EXTRA_LIB) $(LIB) # Compilation rules %.o:%.cpp $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< # Individual dependencies depend : fastdep.exe $(SRC) @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 fastdep.exe: ../DEPEND/fastdep.c cc -O -o $@ $< sinclude .depend diff --git a/src/USER-RUNNER/comments.org b/src/USER-RUNNER/comments.org index 77748e9b4..e42fa1ddd 100644 --- a/src/USER-RUNNER/comments.org +++ b/src/USER-RUNNER/comments.org @@ -1,25 +1,27 @@ * Potential code Pros + code very clean + well documented Cons - per-atom data structures, no arrays. [[file:pair_runner.h::/%20class%20RuNNer_forces][example]] Cons - slower than necessary - make calculations extremely verbose and difficult to double-check [[file:pair_runner.cpp::1942][vector operations]] Pros + makes code readable - heavy use of naked pointers [[file:pair_runner.h::RuNNer_atom%20**a%3B%20/%20atoms][example]], - makes code fragile and leak-prone - requires many 1. clean-up/deletion functions: [[file:pair_runner.cpp::PairRuNNer::~PairRuNNer()][main destructor]], [[file:pair_runner.cpp::PairRuNNer::RuNNer_forces::~RuNNer_forces()%20{][forces-destructor]] 2. conditional destructors: [[file:pair_runner.cpp::PairRuNNer::RuNNer_symfuncGroup::~RuNNer_symfuncGroup()%20{][symfunc_destructor]] 3. and per time-step cleanup??? [[file:pair_runner.cpp::void%20PairRuNNer::pt_delete()%20{][per-timestep deletor]] - makes extending the code tricky - A lot of useless copies [[file:pair_runner.cpp::int%20num%20%3D%20G->num%20%3B][calc_G_dG]] - No const-correctness [[file:pair_runner.cpp::1994][non-const read-only array]] - error-prone and potentially inefficient - No memory analysis yet, waiting for Daniele to send a potential +** Memory analysis + - No leaks in sequential mode + - Fixed a few unclean potential buffer overflows