diff --git a/bench/KEPLER/Makefile.cpu b/bench/KEPLER/Makefile.cpu deleted file mode 100755 index f27d7e9301..0000000000 --- a/bench/KEPLER/Makefile.cpu +++ /dev/null @@ -1,108 +0,0 @@ -# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = icc -CCFLAGS = -O -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = icc -LINKFLAGS = -O -LIB = -lstdc++ -SIZE = size - -ARCHIVE = ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -# --------------------------------------------------------------------- -# LAMMPS-specific settings -# specify settings for LAMMPS features you will use -# if you change any -D setting, do full re-compile after "make clean" - -# LAMMPS ifdef settings, OPTIONAL -# see possible settings in doc/Section_start.html#2_2 (step 4) - -LMP_INC = - -# MPI library, REQUIRED -# see discussion in doc/Section_start.html#2_2 (step 5) -# can point to dummy MPI library in src/STUBS as in Makefile.serial -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library - -MPI_INC = -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/ -MPI_PATH = -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib -MPI_LIB = -lmpi - -# FFT library, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 6) -# 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, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 7) -# 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 = -ljpeg - -# --------------------------------------------------------------------- -# build rules and dependencies -# no need to 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) $(PKG_SYSLIB) - -# Path to src files - -vpath %.cpp .. -vpath %.h .. - -# Link target - -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) - -# Library targets - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) - -shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - -# Compilation rules - -%.o:%.cpp - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -# Individual dependencies - -DEPENDS = $(OBJ:.o=.d) -sinclude $(DEPENDS) diff --git a/bench/KEPLER/Makefile.cuda b/bench/KEPLER/Makefile.cuda deleted file mode 100755 index f27d7e9301..0000000000 --- a/bench/KEPLER/Makefile.cuda +++ /dev/null @@ -1,108 +0,0 @@ -# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = icc -CCFLAGS = -O -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = icc -LINKFLAGS = -O -LIB = -lstdc++ -SIZE = size - -ARCHIVE = ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -# --------------------------------------------------------------------- -# LAMMPS-specific settings -# specify settings for LAMMPS features you will use -# if you change any -D setting, do full re-compile after "make clean" - -# LAMMPS ifdef settings, OPTIONAL -# see possible settings in doc/Section_start.html#2_2 (step 4) - -LMP_INC = - -# MPI library, REQUIRED -# see discussion in doc/Section_start.html#2_2 (step 5) -# can point to dummy MPI library in src/STUBS as in Makefile.serial -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library - -MPI_INC = -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/ -MPI_PATH = -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib -MPI_LIB = -lmpi - -# FFT library, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 6) -# 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, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 7) -# 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 = -ljpeg - -# --------------------------------------------------------------------- -# build rules and dependencies -# no need to 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) $(PKG_SYSLIB) - -# Path to src files - -vpath %.cpp .. -vpath %.h .. - -# Link target - -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) - -# Library targets - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) - -shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - -# Compilation rules - -%.o:%.cpp - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -# Individual dependencies - -DEPENDS = $(OBJ:.o=.d) -sinclude $(DEPENDS) diff --git a/bench/KEPLER/Makefile.gpu b/bench/KEPLER/Makefile.gpu deleted file mode 100755 index f27d7e9301..0000000000 --- a/bench/KEPLER/Makefile.gpu +++ /dev/null @@ -1,108 +0,0 @@ -# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = icc -CCFLAGS = -O -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = icc -LINKFLAGS = -O -LIB = -lstdc++ -SIZE = size - -ARCHIVE = ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -# --------------------------------------------------------------------- -# LAMMPS-specific settings -# specify settings for LAMMPS features you will use -# if you change any -D setting, do full re-compile after "make clean" - -# LAMMPS ifdef settings, OPTIONAL -# see possible settings in doc/Section_start.html#2_2 (step 4) - -LMP_INC = - -# MPI library, REQUIRED -# see discussion in doc/Section_start.html#2_2 (step 5) -# can point to dummy MPI library in src/STUBS as in Makefile.serial -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library - -MPI_INC = -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/ -MPI_PATH = -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib -MPI_LIB = -lmpi - -# FFT library, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 6) -# 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, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 7) -# 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 = -ljpeg - -# --------------------------------------------------------------------- -# build rules and dependencies -# no need to 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) $(PKG_SYSLIB) - -# Path to src files - -vpath %.cpp .. -vpath %.h .. - -# Link target - -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) - -# Library targets - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) - -shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - -# Compilation rules - -%.o:%.cpp - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -# Individual dependencies - -DEPENDS = $(OBJ:.o=.d) -sinclude $(DEPENDS) diff --git a/bench/KEPLER/Makefile.gpu.double b/bench/KEPLER/Makefile.gpu.double deleted file mode 100644 index 19dae5544d..0000000000 --- a/bench/KEPLER/Makefile.gpu.double +++ /dev/null @@ -1,50 +0,0 @@ -# /* ---------------------------------------------------------------------- -# Generic Linux Makefile for CUDA -# - Change CUDA_ARCH for your GPU -# ------------------------------------------------------------------------- */ - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.standard - -CUDA_HOME = /home/projects/cuda/6.0.37 -NVCC = nvcc - -# Kepler CUDA -CUDA_ARCH = -arch=sm_35 -# Tesla CUDA -#CUDA_ARCH = -arch=sm_21 -# newer CUDA -#CUDA_ARCH = -arch=sm_13 -# older CUDA -#CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE - -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL - -LMP_INC = -DLAMMPS_SMALLBIG - -# precision for GPU calculations -# -D_SINGLE_SINGLE # Single precision for all calculations -# -D_DOUBLE_DOUBLE # Double precision for all calculations -# -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double - -CUDA_PRECISION = -D_DOUBLE_DOUBLE - -CUDA_INCLUDE = -I$(CUDA_HOME)/include -CUDA_LIB = -L$(CUDA_HOME)/lib64 -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math - -CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias - -BIN_DIR = ./ -OBJ_DIR = ./ -LIB_DIR = ./ -AR = ar -BSH = /bin/sh - -CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini - -include Nvidia.makefile - diff --git a/bench/KEPLER/Makefile.gpu.mixed b/bench/KEPLER/Makefile.gpu.mixed deleted file mode 100644 index 97ca9201c7..0000000000 --- a/bench/KEPLER/Makefile.gpu.mixed +++ /dev/null @@ -1,50 +0,0 @@ -# /* ---------------------------------------------------------------------- -# Generic Linux Makefile for CUDA -# - Change CUDA_ARCH for your GPU -# ------------------------------------------------------------------------- */ - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.standard - -CUDA_HOME = /home/projects/cuda/6.0.37 -NVCC = nvcc - -# Kepler CUDA -CUDA_ARCH = -arch=sm_35 -# Tesla CUDA -#CUDA_ARCH = -arch=sm_21 -# newer CUDA -#CUDA_ARCH = -arch=sm_13 -# older CUDA -#CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE - -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL - -LMP_INC = -DLAMMPS_SMALLBIG - -# precision for GPU calculations -# -D_SINGLE_SINGLE # Single precision for all calculations -# -D_DOUBLE_DOUBLE # Double precision for all calculations -# -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double - -CUDA_PRECISION = -D_SINGLE_DOUBLE - -CUDA_INCLUDE = -I$(CUDA_HOME)/include -CUDA_LIB = -L$(CUDA_HOME)/lib64 -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math - -CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias - -BIN_DIR = ./ -OBJ_DIR = ./ -LIB_DIR = ./ -AR = ar -BSH = /bin/sh - -CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini - -include Nvidia.makefile - diff --git a/bench/KEPLER/Makefile.gpu.single b/bench/KEPLER/Makefile.gpu.single deleted file mode 100644 index f8005aaac7..0000000000 --- a/bench/KEPLER/Makefile.gpu.single +++ /dev/null @@ -1,50 +0,0 @@ -# /* ---------------------------------------------------------------------- -# Generic Linux Makefile for CUDA -# - Change CUDA_ARCH for your GPU -# ------------------------------------------------------------------------- */ - -# which file will be copied to Makefile.lammps - -EXTRAMAKE = Makefile.lammps.standard - -CUDA_HOME = /home/projects/cuda/6.0.37 -NVCC = nvcc - -# Kepler CUDA -CUDA_ARCH = -arch=sm_35 -# Tesla CUDA -#CUDA_ARCH = -arch=sm_21 -# newer CUDA -#CUDA_ARCH = -arch=sm_13 -# older CUDA -#CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE - -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL - -LMP_INC = -DLAMMPS_SMALLBIG - -# precision for GPU calculations -# -D_SINGLE_SINGLE # Single precision for all calculations -# -D_DOUBLE_DOUBLE # Double precision for all calculations -# -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double - -CUDA_PRECISION = -D_SINGLE_SINGLE - -CUDA_INCLUDE = -I$(CUDA_HOME)/include -CUDA_LIB = -L$(CUDA_HOME)/lib64 -CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math - -CUDR_CPP = mpic++ -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -CUDR_OPTS = -O2 # -xHost -no-prec-div -ansi-alias - -BIN_DIR = ./ -OBJ_DIR = ./ -LIB_DIR = ./ -AR = ar -BSH = /bin/sh - -CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini - -include Nvidia.makefile - diff --git a/bench/KEPLER/Makefile.intel.cpu b/bench/KEPLER/Makefile.intel.cpu deleted file mode 100755 index 49a5f12b8f..0000000000 --- a/bench/KEPLER/Makefile.intel.cpu +++ /dev/null @@ -1,109 +0,0 @@ -# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = icc -CCFLAGS = -O3 -openmp -DLAMMPS_MEMALIGN=64 -no-offload \ - -xHost -fno-alias -ansi-alias -restrict -override-limits -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = icc -LINKFLAGS = -O -openmp -LIB = -lstdc++ -SIZE = size - -ARCHIVE = ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -# --------------------------------------------------------------------- -# LAMMPS-specific settings -# specify settings for LAMMPS features you will use -# if you change any -D setting, do full re-compile after "make clean" - -# LAMMPS ifdef settings, OPTIONAL -# see possible settings in doc/Section_start.html#2_2 (step 4) - -LMP_INC = -DLAMMPS_GZIP -DLAMMPS_JPEG - -# MPI library, REQUIRED -# see discussion in doc/Section_start.html#2_2 (step 5) -# can point to dummy MPI library in src/STUBS as in Makefile.serial -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library - -MPI_INC = -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/ -MPI_PATH = -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib -MPI_LIB = -lmpi - -# FFT library, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 6) -# 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, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 7) -# 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 = -ljpeg - -# --------------------------------------------------------------------- -# build rules and dependencies -# no need to 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) $(PKG_SYSLIB) - -# Path to src files - -vpath %.cpp .. -vpath %.h .. - -# Link target - -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) - -# Library targets - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) - -shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - -# Compilation rules - -%.o:%.cpp - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -# Individual dependencies - -DEPENDS = $(OBJ:.o=.d) -sinclude $(DEPENDS) diff --git a/bench/KEPLER/Makefile.kokkos.cuda b/bench/KEPLER/Makefile.kokkos.cuda deleted file mode 100755 index 3f75694885..0000000000 --- a/bench/KEPLER/Makefile.kokkos.cuda +++ /dev/null @@ -1,113 +0,0 @@ -# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = nvcc -CCFLAGS = -O3 -arch=sm_35 -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = mpicxx -LINKFLAGS = -O -LIB = -lstdc++ -SIZE = size - -ARCHIVE = ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -OMP = yes -CUDA = yes - -# --------------------------------------------------------------------- -# LAMMPS-specific settings -# specify settings for LAMMPS features you will use -# if you change any -D setting, do full re-compile after "make clean" - -# LAMMPS ifdef settings, OPTIONAL -# see possible settings in doc/Section_start.html#2_2 (step 4) - -LMP_INC = - -# MPI library, REQUIRED -# see discussion in doc/Section_start.html#2_2 (step 5) -# can point to dummy MPI library in src/STUBS as in Makefile.serial -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library - -MPI_INC = -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/ -MPI_PATH = -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib -MPI_LIB = -lmpi - -# FFT library, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 6) -# 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, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 7) -# 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 = -ljpeg - -# --------------------------------------------------------------------- -# build rules and dependencies -# no need to 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) $(PKG_SYSLIB) - -# Path to src files - -vpath %.cpp .. -vpath %.h .. - -# Link target - -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) - -# Library targets - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) - -shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - -# Compilation rules -%.o:%.cu - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.o:%.cpp - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -# Individual dependencies - -DEPENDS = $(OBJ:.o=.d) -sinclude $(DEPENDS) diff --git a/bench/KEPLER/Makefile.kokkos.omp b/bench/KEPLER/Makefile.kokkos.omp deleted file mode 100755 index 61efa1ff69..0000000000 --- a/bench/KEPLER/Makefile.kokkos.omp +++ /dev/null @@ -1,110 +0,0 @@ -# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = icc -CCFLAGS = -O -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = icc -LINKFLAGS = -O -LIB = -lstdc++ -SIZE = size - -ARCHIVE = ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -OMP = yes - -# --------------------------------------------------------------------- -# LAMMPS-specific settings -# specify settings for LAMMPS features you will use -# if you change any -D setting, do full re-compile after "make clean" - -# LAMMPS ifdef settings, OPTIONAL -# see possible settings in doc/Section_start.html#2_2 (step 4) - -LMP_INC = - -# MPI library, REQUIRED -# see discussion in doc/Section_start.html#2_2 (step 5) -# can point to dummy MPI library in src/STUBS as in Makefile.serial -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library - -MPI_INC = -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/ -MPI_PATH = -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib -MPI_LIB = -lmpi - -# FFT library, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 6) -# 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, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 7) -# 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 = -ljpeg - -# --------------------------------------------------------------------- -# build rules and dependencies -# no need to 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) $(PKG_SYSLIB) - -# Path to src files - -vpath %.cpp .. -vpath %.h .. - -# Link target - -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) - -# Library targets - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) - -shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - -# Compilation rules - -%.o:%.cpp - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -# Individual dependencies - -DEPENDS = $(OBJ:.o=.d) -sinclude $(DEPENDS) diff --git a/bench/KEPLER/Makefile.omp b/bench/KEPLER/Makefile.omp deleted file mode 100755 index d8ac8e1ae1..0000000000 --- a/bench/KEPLER/Makefile.omp +++ /dev/null @@ -1,108 +0,0 @@ -# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = icc -CCFLAGS = -O3 -openmp -restrict -ansi-alias -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = icc -LINKFLAGS = -O -openmp -LIB = -lstdc++ -SIZE = size - -ARCHIVE = ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -# --------------------------------------------------------------------- -# LAMMPS-specific settings -# specify settings for LAMMPS features you will use -# if you change any -D setting, do full re-compile after "make clean" - -# LAMMPS ifdef settings, OPTIONAL -# see possible settings in doc/Section_start.html#2_2 (step 4) - -LMP_INC = - -# MPI library, REQUIRED -# see discussion in doc/Section_start.html#2_2 (step 5) -# can point to dummy MPI library in src/STUBS as in Makefile.serial -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library - -MPI_INC = -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/ -MPI_PATH = -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib -MPI_LIB = -lmpi - -# FFT library, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 6) -# 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, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 7) -# 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 = -ljpeg - -# --------------------------------------------------------------------- -# build rules and dependencies -# no need to 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) $(PKG_SYSLIB) - -# Path to src files - -vpath %.cpp .. -vpath %.h .. - -# Link target - -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) - -# Library targets - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) - -shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - -# Compilation rules - -%.o:%.cpp - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -# Individual dependencies - -DEPENDS = $(OBJ:.o=.d) -sinclude $(DEPENDS) diff --git a/bench/KEPLER/Makefile.opt b/bench/KEPLER/Makefile.opt deleted file mode 100755 index a1855156a0..0000000000 --- a/bench/KEPLER/Makefile.opt +++ /dev/null @@ -1,108 +0,0 @@ -# linux = Shannon Linux box, Intel icc, OpenMPI, KISS FFTW - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = icc -CCFLAGS = -O -restrict -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = icc -LINKFLAGS = -O -LIB = -lstdc++ -SIZE = size - -ARCHIVE = ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -# --------------------------------------------------------------------- -# LAMMPS-specific settings -# specify settings for LAMMPS features you will use -# if you change any -D setting, do full re-compile after "make clean" - -# LAMMPS ifdef settings, OPTIONAL -# see possible settings in doc/Section_start.html#2_2 (step 4) - -LMP_INC = - -# MPI library, REQUIRED -# see discussion in doc/Section_start.html#2_2 (step 5) -# can point to dummy MPI library in src/STUBS as in Makefile.serial -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library - -MPI_INC = -I/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/include/ -MPI_PATH = -L/home/projects/openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37/lib -MPI_LIB = -lmpi - -# FFT library, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 6) -# 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, OPTIONAL -# see discussion in doc/Section_start.html#2_2 (step 7) -# 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 = -ljpeg - -# --------------------------------------------------------------------- -# build rules and dependencies -# no need to 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) $(PKG_SYSLIB) - -# Path to src files - -vpath %.cpp .. -vpath %.h .. - -# Link target - -$(EXE): $(OBJ) - $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) - $(SIZE) $(EXE) - -# Library targets - -lib: $(OBJ) - $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) - -shlib: $(OBJ) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - -# Compilation rules - -%.o:%.cpp - $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< - -%.d:%.cpp - $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ - -# Individual dependencies - -DEPENDS = $(OBJ:.o=.d) -sinclude $(DEPENDS) diff --git a/bench/KEPLER/README b/bench/KEPLER/README deleted file mode 100644 index 0bf19945f4..0000000000 --- a/bench/KEPLER/README +++ /dev/null @@ -1,68 +0,0 @@ -These are build and input and run scripts used to run the LJ benchmark -in the top-level bench directory using all the various accelerator -packages currently available in LAMMPS. The results of running these -benchmarks on a GPU cluster with Kepler GPUs are shown on the "GPU -(Kepler)" section of the Benchmark page of the LAMMPS WWW site: -lammps.sandia.gov/bench. - -The specifics of the benchmark machine are as follows: - -It is a small GPU cluster at Sandia National Labs called "shannon". It -has 32 nodes, each with two 8-core Sandy Bridge Xeon CPUs (E5-2670, -2.6GHz, HT deactivated), for a total of 512 cores. Twenty-four of the -nodes have two NVIDIA Kepler GPUs (K20x, 2688 732 MHz cores). LAMMPS -was compiled with the Intel icc compiler, using module -openmpi/1.8.1/intel/13.1.SP1.106/cuda/6.0.37. - ------------------------------------------------------------------------- - -You can, of course, build LAMMPS yourself with any of the accelerator -packages installed for your platform. - -The build.py script will build LAMMPS for the various accelerlator -packages using the Makefile.* files in this dir, which you can edit if -necessary for your platform. You must set the "lmpdir" variable at -the top of build.py to the home directory of LAMMPS as installed on -your system. Note that the build.py script hardcodes the arch setting -for the USER-CUDA package, which should be matched to the GPUs on your -system, e.g. sm_35 for Kepler GPUs. For the GPU package, this setting -is in the Makefile.gpu.* files, as is the CUDA_HOME variable which -should point to where NVIDIA Cuda software is installed on your -system. - -Once the Makefiles are in place, then typing, for example, - -python build.py cpu gpu - -will build executables for the CPU (no accelerators), and 3 variants -(double, mixed, single precision) of the GPU package. See the list of -possible targets at the top of the build.py script. - -Note that the build.py script will un-install all packages in your -LAMMPS directory, then only install the ones needed for the benchmark. -The Makefile.* files in this dir are copied into lammps/src/MAKE, as a -dummy Makefile.foo, so they will not conflict with makefiles that may -already be there. The build.py script also builds the auxiliary GPU -and USER-CUDA library as needed. - -LAMMPS executables that are generated by build.py are copied into this -directory when the script finishes each build. - ------------------------------------------------------------------------- - -The in.* files can be run with any of the accelerator packages, -if you specify the appropriate command-line switches. These -include switches to set the problem size and number of timesteps -to run. - -The run*.sh scripts have sample mpirun commands for running the input -scripts on a single node or on multiple nodes for the strong and weak -scaling results shown on the benchmark web page. These scripts are -provided for illustration purposes, to show what command-line -arguments are used with each accelerator package. - -Note that we generate these run scripts, either for interactive or -batch submission, via Python scripts which often produces a long list -of runs to exercise a combination of options. To perform a quick -benchmark calculation on your platform, you will typically only want -to run a few commands out of any of the run*.sh scripts. diff --git a/bench/KEPLER/build.py b/bench/KEPLER/build.py deleted file mode 100644 index 98631cf943..0000000000 --- a/bench/KEPLER/build.py +++ /dev/null @@ -1,187 +0,0 @@ -#!/usr/local/bin/python - -# Syntax: build.py target1 target2 ... -# targets: -# cpu, opt, omp, -# gpu/double, gpu/mixed, gpu/single, -# cuda/double, cuda/mixed, cuda/single, -# intel/cpu, intel/phi, -# kokkos/omp, kokkos/phi, kokkos/cuda -# gpu = gpu/double + gpu/mixed + gpu/single -# cuda = cuda/double + cuda/mixed + cuda/single -# intel = intel/cpu + intel/phi -# kokkos = kokkos/omp + kokkos/phi + kokkos/cuda -# all = cpu + opt + omp + gpu + cuda + intel + kokkos - -# create exectuables for different packages -# MUST set lmpdir to path of LAMMPS home directory - -import sys,commands,os - -lmpdir = "~/lammps" - -# build LAMMPS -# copy makefile into src/MAKE as Makefile.foo, then remove it - -def build_lammps(makefile,pkg): - print "Building LAMMPS with %s and %s packages ..." % (makefile,pkg) - commands.getoutput("cp %s %s/src/MAKE/Makefile.foo" % (makefile,lmpdir)) - cwd = os.getcwd() - os.chdir(os.path.expanduser(lmpdir + "/src")) - str = "make clean-foo" - txt = commands.getoutput(str) - str = "make no-all" - txt = commands.getoutput(str) - for package in pkg: - str = "make yes-%s" % package - txt = commands.getoutput(str) - print txt - str = "make -j 16 foo" - txt = commands.getoutput(str) - os.remove("MAKE/Makefile.foo") - os.chdir(cwd) - -# build GPU library in LAMMPS -# copy makefile into lib/gpu as Makefile.foo, then remove it - -def build_gpu(makefile): - print "Building GPU lib with %s ..." % makefile - commands.getoutput("cp %s %s/lib/gpu/Makefile.foo" % (makefile,lmpdir)) - cwd = os.getcwd() - os.chdir(os.path.expanduser(lmpdir + "/lib/gpu")) - str = "make -f Makefile.foo clean" - txt = commands.getoutput(str) - str = "make -j 16 -f Makefile.foo" - txt = commands.getoutput(str) - os.remove("Makefile.foo") - os.chdir(cwd) - -# build CUDA library in LAMMPS -# set precision and arch explicitly as options to make in lib/cuda - -def build_cuda(precision,arch): - print "Building USER-CUDA lib with %s and arch sm_%d ..." % (precision,arch) - cwd = os.getcwd() - os.chdir(os.path.expanduser(lmpdir + "/lib/cuda")) - str = "make clean" - txt = commands.getoutput(str) - if precision == "double": pflag = 2 - elif precision == "mixed": pflag = 4 - elif precision == "single": pflag = 1 - str = "make -j 16 precision=%d arch=%s" % (pflag,arch) - txt = commands.getoutput(str) - - os.chdir(cwd) - -# main program -# convert target keywords into target flags - - cpu = opt = omp = 0 -gpu = gpu_double = gpu_mixed = gpu_single = 0 -cuda = cuda_double = cuda_mixed = cuda_single = 0 -intel = intel_cpu = intel_phi = 0 -kokkos = kokkos_omp = kokkos_phi = kokkos_cuda = 0 - -targets = sys.argv[1:] -for target in targets: - if target == "cpu": cpu = 1 - elif target == "opt": opt = 1 - elif target == "omp": omp = 1 - elif target == "gpu/double": gpu_double = 1 - elif target == "gpu/mixed": gpu_mixed = 1 - elif target == "gpu/single": gpu_single = 1 - elif target == "gpu": gpu = 1 - elif target == "cuda/double": cuda_double = 1 - elif target == "cuda/mixed": cuda_mixed = 1 - elif target == "cuda/single": cuda_single = 1 - elif target == "cuda": cuda = 1 - elif target == "intel/cpu": intel_cpu = 1 - elif target == "intel/phi": intel_phi = 1 - elif target == "intel": intel = 1 - elif target == "kokkos/omp": kokkos_omp = 1 - elif target == "kokkos/phi": kokkos_phi = 1 - elif target == "kokkos/cuda": kokkos_cuda = 1 - elif target == "kokkos": kokkos = 1 - elif target == "all": cpu = omp = gpu = cuda = intel = kokkos = 1 - else: print "Target",target,"is unknown" - -if gpu: gpu_double = gpu_mixed = gpu_single = 1 -if cuda: cuda_double = cuda_mixed = cuda_single = 1 -if intel: intel_cpu = intel_phi = 1 -if kokkos: kokkos_omp = kokkos_phi = kokkos_cuda = 1 - -# CPU - -if cpu: - build_lammps(makefile = "Makefile.cpu", pkg = []) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_cpu" % lmpdir) - -# OPT - -if opt: - build_lammps(makefile = "Makefile.opt", pkg = ["opt"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_opt" % lmpdir) - -# OMP - -if omp: - build_lammps(makefile = "Makefile.omp", pkg = ["user-omp"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_omp" % lmpdir) - -# GPU, 3 precisions - -if gpu_double: - build_gpu(makefile = "Makefile.gpu.double") - build_lammps(makefile = "Makefile.gpu", pkg = ["gpu"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_gpu_double" % lmpdir) - -if gpu_mixed: - build_gpu(makefile = "Makefile.gpu.mixed") - build_lammps(makefile = "Makefile.gpu", pkg = ["gpu"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_gpu_mixed" % lmpdir) - -if gpu_single: - build_gpu(makefile = "Makefile.gpu.single") - build_lammps(makefile = "Makefile.gpu", pkg = ["gpu"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_gpu_single" % lmpdir) - -# CUDA, 3 precisions - -if cuda_double: - build_cuda(precision = "double", arch = 35) - build_lammps(makefile = "Makefile.cuda", pkg = ["kspace","user-cuda"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_cuda_double" % lmpdir) - -if cuda_mixed: - build_cuda(precision = "mixed", arch = 35) - build_lammps(makefile = "Makefile.cuda", pkg = ["kspace","user-cuda"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_cuda_mixed" % lmpdir) - -if cuda_single: - build_cuda(precision = "single", arch = 35) - build_lammps(makefile = "Makefile.cuda", pkg = ["kspace","user-cuda"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_cuda_single" % lmpdir) - -# INTEL, CPU and Phi - -if intel_cpu: - build_lammps(makefile = "Makefile.intel.cpu", pkg = ["user-intel"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_intel_cpu" % lmpdir) - -if intel_phi: - build_lammps(makefile = "Makefile.intel.phi", pkg = ["user-intel","user-omp"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_intel_phi" % lmpdir) - -# KOKKOS, all variants - -if kokkos_omp: - build_lammps(makefile = "Makefile.kokkos.omp", pkg = ["kokkos"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_kokkos_omp" % lmpdir) - -if kokkos_phi: - build_lammps(makefile = "Makefile.kokkos.phi", pkg = ["kokkos"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_kokkos_phi" % lmpdir) - -if kokkos_cuda: - build_lammps(makefile = "Makefile.kokkos.cuda", pkg = ["kokkos"]) - print commands.getoutput("mv %s/src/lmp_foo ./lmp_kokkos_cuda" % lmpdir) diff --git a/bench/KEPLER/in.lj b/bench/KEPLER/in.lj deleted file mode 100644 index ab6988e286..0000000000 --- a/bench/KEPLER/in.lj +++ /dev/null @@ -1,22 +0,0 @@ -# 3d Lennard-Jones melt - -units lj -atom_style atomic - -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -run $t diff --git a/bench/KEPLER/run_cpu.sh b/bench/KEPLER/run_cpu.sh deleted file mode 100644 index 78fe313a29..0000000000 --- a/bench/KEPLER/run_cpu.sh +++ /dev/null @@ -1,29 +0,0 @@ -#!/bin/bash -#SBATCH -N 1 --time=12:00:00 - -mpirun -np 1 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cpu.128K.1 - -mpirun -np 2 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cpu.128K.2 - -mpirun -np 4 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cpu.128K.4 - -mpirun -np 6 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cpu.128K.6 - -mpirun -np 8 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cpu.128K.8 - -mpirun -np 10 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cpu.128K.10 - -mpirun -np 12 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cpu.128K.12 - -mpirun -np 14 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cpu.128K.14 - -mpirun -np 16 lmp_cpu -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cpu.128K.16 diff --git a/bench/KEPLER/run_cuda.sh b/bench/KEPLER/run_cuda.sh deleted file mode 100644 index 6805a08929..0000000000 --- a/bench/KEPLER/run_cuda.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash -#SBATCH -N 1 --time=12:00:00 - -mpirun -N 1 lmp_cuda_double -c on -sf cuda -pk cuda 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cuda.double.128K.1 - -mpirun -N 2 lmp_cuda_double -c on -sf cuda -pk cuda 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cuda.double.128K.2 - -mpirun -N 1 lmp_cuda_mixed -c on -sf cuda -pk cuda 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cuda.mixed.128K.1 - -mpirun -N 2 lmp_cuda_mixed -c on -sf cuda -pk cuda 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cuda.mixed.128K.2 - -mpirun -N 1 lmp_cuda_single -c on -sf cuda -pk cuda 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cuda.single.128K.1 - -mpirun -N 2 lmp_cuda_single -c on -sf cuda -pk cuda 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.cuda.single.128K.2 diff --git a/bench/KEPLER/run_gpu.sh b/bench/KEPLER/run_gpu.sh deleted file mode 100644 index 80210f988e..0000000000 --- a/bench/KEPLER/run_gpu.sh +++ /dev/null @@ -1,155 +0,0 @@ -#!/bin/bash -#SBATCH -N 1 --time=12:00:00 - -mpirun -np 1 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.1.1 - -mpirun -np 2 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.2.1 - -mpirun -np 2 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.2.2 - -mpirun -np 4 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.4.1 - -mpirun -np 4 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.4.2 - -mpirun -np 6 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.6.1 - -mpirun -np 6 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.6.2 - -mpirun -np 8 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.8.1 - -mpirun -np 8 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.8.2 - -mpirun -np 10 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.10.1 - -mpirun -np 10 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.10.2 - -mpirun -np 12 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.12.1 - -mpirun -np 12 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.12.2 - -mpirun -np 14 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.14.1 - -mpirun -np 14 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.14.2 - -mpirun -np 16 lmp_gpu_single -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.16.1 - -mpirun -np 16 lmp_gpu_single -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.single.128K.16.2 - -mpirun -np 1 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.1.1 - -mpirun -np 2 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.2.1 - -mpirun -np 2 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.2.2 - -mpirun -np 4 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.4.1 - -mpirun -np 4 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.4.2 - -mpirun -np 6 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.6.1 - -mpirun -np 6 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.6.2 - -mpirun -np 8 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.8.1 - -mpirun -np 8 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.8.2 - -mpirun -np 10 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.10.1 - -mpirun -np 10 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.10.2 - -mpirun -np 12 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.12.1 - -mpirun -np 12 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.12.2 - -mpirun -np 14 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.14.1 - -mpirun -np 14 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.14.2 - -mpirun -np 16 lmp_gpu_mixed -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.16.1 - -mpirun -np 16 lmp_gpu_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.mixed.128K.16.2 - -mpirun -np 1 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.1.1 - -mpirun -np 2 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.2.1 - -mpirun -np 2 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.2.2 - -mpirun -np 4 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.4.1 - -mpirun -np 4 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.4.2 - -mpirun -np 6 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.6.1 - -mpirun -np 6 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.6.2 - -mpirun -np 8 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.8.1 - -mpirun -np 8 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.8.2 - -mpirun -np 10 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.10.1 - -mpirun -np 10 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.10.2 - -mpirun -np 12 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.12.1 - -mpirun -np 12 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.12.2 - -mpirun -np 14 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.14.1 - -mpirun -np 14 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.14.2 - -mpirun -np 16 lmp_gpu_double -sf gpu -pk gpu 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.16.1 - -mpirun -np 16 lmp_gpu_double -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.gpu.double.128K.16.2 diff --git a/bench/KEPLER/run_intel_cpu.sh b/bench/KEPLER/run_intel_cpu.sh deleted file mode 100644 index f185dfe058..0000000000 --- a/bench/KEPLER/run_intel_cpu.sh +++ /dev/null @@ -1,83 +0,0 @@ -#!/bin/bash -#SBATCH -N 1 --time=12:00:00 - -mpirun -np 1 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.1 - -mpirun -np 2 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.2 - -mpirun -np 4 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.4 - -mpirun -np 6 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.6 - -mpirun -np 8 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.8 - -mpirun -np 10 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.10 - -mpirun -np 12 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.12 - -mpirun -np 14 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.14 - -mpirun -np 16 lmp_intel_cpu -sf intel -pk intel 1 prec single -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.single.128K.16 - -mpirun -np 1 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.1 - -mpirun -np 2 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.2 - -mpirun -np 4 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.4 - -mpirun -np 6 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.6 - -mpirun -np 8 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.8 - -mpirun -np 10 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.10 - -mpirun -np 12 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.12 - -mpirun -np 14 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.14 - -mpirun -np 16 lmp_intel_cpu -sf intel -pk intel 1 prec mixed -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.mixed.128K.16 - -mpirun -np 1 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.1 - -mpirun -np 2 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.2 - -mpirun -np 4 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.4 - -mpirun -np 6 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.6 - -mpirun -np 8 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.8 - -mpirun -np 10 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.10 - -mpirun -np 12 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.12 - -mpirun -np 14 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.14 - -mpirun -np 16 lmp_intel_cpu -sf intel -pk intel 1 prec double -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.intel.cpu.double.128K.16 diff --git a/bench/KEPLER/run_kokkos_cuda.sh b/bench/KEPLER/run_kokkos_cuda.sh deleted file mode 100644 index c0fb80bd0e..0000000000 --- a/bench/KEPLER/run_kokkos_cuda.sh +++ /dev/null @@ -1,74 +0,0 @@ -#!/bin/bash -#SBATCH -N 1 --time=12:00:00 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 1 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.1 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 2 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.2 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 3 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.3 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 4 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.4 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 5 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.5 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 6 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.6 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 7 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.7 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 8 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.8 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 9 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.9 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 10 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.10 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 11 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.11 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 12 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.12 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 13 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.13 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 14 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.14 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 15 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.15 - -mpirun -np 1 lmp_kokkos_cuda -k on g 1 t 16 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.1.16 - -mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 1 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.1 - -mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 2 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.2 - -mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 3 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.3 - -mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 4 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.4 - -mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 5 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.5 - -mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 6 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.6 - -mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 7 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.7 - -mpirun -np 2 lmp_kokkos_cuda -k on g 2 t 8 -sf kk -pk kokkos binsize 2.8 comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.cuda.128K.2.8 diff --git a/bench/KEPLER/run_kokkos_omp.sh b/bench/KEPLER/run_kokkos_omp.sh deleted file mode 100644 index 29af431c99..0000000000 --- a/bench/KEPLER/run_kokkos_omp.sh +++ /dev/null @@ -1,17 +0,0 @@ -#!/bin/bash -#SBATCH -N 1 --time=12:00:00 - -mpirun -np full -bind-to socket -map-by socket -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 16 -sf kk -pk kokkos neigh full newton off comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.omp.128K.1.16 - -mpirun -np full -bind-to socket -map-by socket -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 8 -sf kk -pk kokkos neigh full newton off comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.omp.128K.2.8 - -mpirun -np full -bind-to socket -map-by socket -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 4 -sf kk -pk kokkos neigh full newton off comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.omp.128K.4.4 - -mpirun -np full -bind-to socket -map-by socket -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 2 -sf kk -pk kokkos neigh full newton off comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.omp.128K.8.2 - -mpirun -np half -bind-to socket -map-by socket -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 1 -sf kk -pk kokkos neigh half newton on comm device -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.kokkos.omp.128K.16.1 diff --git a/bench/KEPLER/run_omp.sh b/bench/KEPLER/run_omp.sh deleted file mode 100644 index 8e91ad8942..0000000000 --- a/bench/KEPLER/run_omp.sh +++ /dev/null @@ -1,17 +0,0 @@ -#!/bin/bash -#SBATCH -N 1 --time=12:00:00 - -mpirun -np 1 lmp_omp -sf omp -pk omp 16 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.omp.128K.1.16 - -mpirun -np 2 lmp_omp -sf omp -pk omp 8 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.omp.128K.2.8 - -mpirun -np 4 lmp_omp -sf omp -pk omp 4 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.omp.128K.4.4 - -mpirun -np 8 lmp_omp -sf omp -pk omp 2 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.omp.128K.8.2 - -mpirun -np 16 lmp_omp -sf omp -pk omp 1 -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.omp.128K.16.1 diff --git a/bench/KEPLER/run_opt.sh b/bench/KEPLER/run_opt.sh deleted file mode 100644 index c2772aabc8..0000000000 --- a/bench/KEPLER/run_opt.sh +++ /dev/null @@ -1,29 +0,0 @@ -#!/bin/bash -#SBATCH -N 1 --time=12:00:00 - -mpirun -np 1 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.opt.128K.1 - -mpirun -np 2 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.opt.128K.2 - -mpirun -np 4 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.opt.128K.4 - -mpirun -np 6 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.opt.128K.6 - -mpirun -np 8 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.opt.128K.8 - -mpirun -np 10 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.opt.128K.10 - -mpirun -np 12 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.opt.128K.12 - -mpirun -np 14 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.opt.128K.14 - -mpirun -np 16 lmp_opt -sf opt -v x 32 -v y 32 -v z 32 -v t 100 < in.lj -mv log.lammps log.10Sep14.lj.opt.128K.16 diff --git a/bench/KEPLER/run_strong.sh b/bench/KEPLER/run_strong.sh deleted file mode 100644 index 42586e779e..0000000000 --- a/bench/KEPLER/run_strong.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash -#SBATCH -N 16 --time=12:00:00 - -mpirun -npernode 16 lmp_cpu -v x 64 -v y 64 -v z 128 -v t 100 < in.lj -mv log.lammps log.28Jun14.lj.cpu.2048K.16.16 - -mpirun -npernode 16 lmp_omp -sf omp -pk omp 1 -v x 64 -v y 64 -v z 128 -v t 100 < in.lj -mv log.lammps log.28Jun14.lj.omp.2048K.16.1.16 - -mpirun -npernode 2 lmp_cuda -c on -sf cuda -pk cuda 2 -v x 64 -v y 64 -v z 128 -v t 100 < in.lj -mv log.lammps log.28Jun14.lj.cuda.2048K.2.16 - -mpirun -npernode 14 lmp_gpu -sf gpu -pk gpu 2 -v x 64 -v y 64 -v z 128 -v t 100 < in.lj -mv log.lammps log.28Jun14.lj.gpu.2048K.2.14.16 - -mpirun -npernode 2 lmp_kokkos_cuda -k on g 2 t 1 -sf kk -pk kokkos comm device -v x 64 -v y 64 -v z 128 -v t 100 < in.lj -mv log.lammps log.28Jun14.lj.kokkos.cuda.2048K.2.1.16 - -mpirun -np 256 -bind-to core -map-by core -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 1 -sf kk -pk kokkos comm device -v x 64 -v y 64 -v z 128 -v t 100 < in.lj -mv log.lammps log.28Jun14.lj.kokkos.omp.2048K.16.1.16 diff --git a/bench/KEPLER/run_weak.sh b/bench/KEPLER/run_weak.sh deleted file mode 100644 index 17658216eb..0000000000 --- a/bench/KEPLER/run_weak.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash -#SBATCH -N 16 --time=12:00:00 - -mpirun -npernode 16 lmp_cpu -v x 128 -v y 128 -v z 128 -v t 100 < in.lj -mv log.lammps log.28Jun14.lj.cpu.512K.16.16 - -mpirun -npernode 16 lmp_omp -sf omp -pk omp 1 -v x 128 -v y 128 -v z 128 -v t 100 < in.lj -mv log.lammps log.28Jun14.lj.omp.512K.16.1.16 - -mpirun -npernode 2 lmp_cuda -c on -sf cuda -pk cuda 2 -v x 128 -v y 128 -v z 128 -v t 100 < in.lj -mv log.lammps log.28Jun14.lj.cuda.512K.2.16 - -mpirun -npernode 14 lmp_gpu -sf gpu -pk gpu 2 -v x 128 -v y 128 -v z 128 -v t 100 < in.lj -mv log.lammps log.28Jun14.lj.gpu.512K.2.14.16 - -mpirun -npernode 2 lmp_kokkos_cuda -k on g 2 t 1 -sf kk -pk kokkos comm device -v x 128 -v y 128 -v z 128 -v t 100 < in.lj -mv log.lammps log.28Jun14.lj.kokkos.cuda.512K.2.1.16 - -mpirun -np 256 -bind-to core -map-by core -x KMP_AFFINITY=scatter lmp_kokkos_omp -k on t 1 -sf kk -pk kokkos comm device -v x 128 -v y 128 -v z 128 -v t 100 < in.lj -mv log.lammps log.28Jun14.lj.kokkos.omp.512K.16.1.16 diff --git a/bench/POTENTIALS/CH.rebo b/bench/POTENTIALS/CH.rebo new file mode 120000 index 0000000000..9272e57972 --- /dev/null +++ b/bench/POTENTIALS/CH.rebo @@ -0,0 +1 @@ +../../potentials/CH.rebo \ No newline at end of file diff --git a/bench/POTENTIALS/data.eff b/bench/POTENTIALS/data.eff index 08dff363d5..646031c3f6 100644 --- a/bench/POTENTIALS/data.eff +++ b/bench/POTENTIALS/data.eff @@ -14,32006 +14,32006 @@ Masses Atoms -1 1 1.0 0.0 0.0 0.0767938 0.815192 1.04533 -2 1 1.0 0.0 0.0 0.0685288 0.750933 2.15729 -3 1 1.0 0.0 0.0 0.0678078 0.767152 4.29497 -4 1 1.0 0.0 0.0 0.05756 0.770453 5.37715 -5 1 1.0 0.0 0.0 0.0352449 0.803626 7.51774 -6 1 1.0 0.0 0.0 0.0731204 0.772896 8.59473 -7 1 1.0 0.0 0.0 0.0392053 0.783662 10.72 -8 1 1.0 0.0 0.0 0.0716733 0.799909 11.8251 -9 1 1.0 0.0 0.0 0.0700399 0.801065 13.9562 -10 1 1.0 0.0 0.0 0.03785 0.794415 15.0727 -11 1 1.0 0.0 0.0 0.062879 0.810694 17.1993 -12 1 1.0 0.0 0.0 0.0663827 0.802912 18.2516 -13 1 1.0 0.0 0.0 0.0462874 0.77729 20.4069 -14 1 1.0 0.0 0.0 0.0876656 0.7997 21.5099 -15 1 1.0 0.0 0.0 0.0566065 0.84078 23.609 -16 1 1.0 0.0 0.0 0.0488851 0.813828 24.7302 -17 1 1.0 0.0 0.0 0.0756522 0.800579 26.8621 -18 1 1.0 0.0 0.0 0.0515158 0.801131 27.9716 -19 1 1.0 0.0 0.0 0.0740176 0.817177 30.0921 -20 1 1.0 0.0 0.0 0.0565628 0.788642 31.1577 -21 1 1.0 0.0 0.0 0.0697851 0.78393 33.3257 -22 1 1.0 0.0 0.0 0.0427846 0.833828 34.4122 -23 1 1.0 0.0 0.0 0.0302804 0.803369 36.5394 -24 1 1.0 0.0 0.0 0.0980336 0.807292 37.6333 -25 1 1.0 0.0 0.0 0.0743548 0.807578 39.7609 -26 1 1.0 0.0 0.0 0.0462504 0.788129 40.8323 -27 1 1.0 0.0 0.0 0.0805315 2.41548 1.07539 -28 1 1.0 0.0 0.0 0.0349179 2.40814 2.14772 -29 1 1.0 0.0 0.0 0.0732483 2.42375 4.30469 -30 1 1.0 0.0 0.0 0.0480343 2.4261 5.38296 -31 1 1.0 0.0 0.0 0.0904158 2.45429 7.54419 -32 1 1.0 0.0 0.0 0.0519562 2.39341 8.62977 -33 1 1.0 0.0 0.0 0.0941817 2.40775 10.7552 -34 1 1.0 0.0 0.0 0.0472107 2.43229 11.8317 -35 1 1.0 0.0 0.0 0.0450062 2.42424 13.9513 -36 1 1.0 0.0 0.0 0.073193 2.3893 15.059 -37 1 1.0 0.0 0.0 0.0655959 2.46739 17.1907 -38 1 1.0 0.0 0.0 0.0410423 2.4162 18.2843 -39 1 1.0 0.0 0.0 0.0934989 2.43609 20.4088 -40 1 1.0 0.0 0.0 0.0228309 2.43348 21.488 -41 1 1.0 0.0 0.0 0.0733856 2.40017 23.6244 -42 1 1.0 0.0 0.0 0.038842 2.3985 24.7622 -43 1 1.0 0.0 0.0 0.0612444 2.40612 26.8621 -44 1 1.0 0.0 0.0 0.0642683 2.42877 27.9584 -45 1 1.0 0.0 0.0 0.0575979 2.44841 30.057 -46 1 1.0 0.0 0.0 0.0785551 2.41835 31.1885 -47 1 1.0 0.0 0.0 0.0296881 2.43856 33.2839 -48 1 1.0 0.0 0.0 0.0854031 2.4538 34.3953 -49 1 1.0 0.0 0.0 0.0697602 2.46465 36.4968 -50 1 1.0 0.0 0.0 0.0342314 2.46794 37.6304 -51 1 1.0 0.0 0.0 0.0608436 2.41546 39.7487 -52 1 1.0 0.0 0.0 0.0741537 2.42108 40.8408 -53 1 1.0 0.0 0.0 0.0579256 4.06302 1.0756 -54 1 1.0 0.0 0.0 0.0595012 4.01904 2.18159 -55 1 1.0 0.0 0.0 0.0843264 4.04159 4.25843 -56 1 1.0 0.0 0.0 0.0594372 4.05159 5.36502 -57 1 1.0 0.0 0.0 0.0872113 4.06227 7.5058 -58 1 1.0 0.0 0.0 0.0492677 4.01741 8.61526 -59 1 1.0 0.0 0.0 0.0521343 4.07066 10.7044 -60 1 1.0 0.0 0.0 0.0667712 4.09739 11.8256 -61 1 1.0 0.0 0.0 0.092437 4.04581 13.9434 -62 1 1.0 0.0 0.0 0.0462771 4.02231 15.0452 -63 1 1.0 0.0 0.0 0.0453346 4.01706 17.1455 -64 1 1.0 0.0 0.0 0.0764702 4.0372 18.255 -65 1 1.0 0.0 0.0 0.066796 3.99858 20.4169 -66 1 1.0 0.0 0.0 0.0810622 4.01593 21.503 -67 1 1.0 0.0 0.0 0.0270194 4.02119 23.6425 -68 1 1.0 0.0 0.0 0.129972 3.98303 24.717 -69 1 1.0 0.0 0.0 0.0660316 4.08053 26.8431 -70 1 1.0 0.0 0.0 0.0554151 4.05956 27.9691 -71 1 1.0 0.0 0.0 0.0331496 4.03109 30.0722 -72 1 1.0 0.0 0.0 0.0685531 4.01942 31.1911 -73 1 1.0 0.0 0.0 0.0647122 3.9965 33.3102 -74 1 1.0 0.0 0.0 0.0633335 4.0221 34.4131 -75 1 1.0 0.0 0.0 0.0575336 4.00592 36.5198 -76 1 1.0 0.0 0.0 0.0874446 4.00758 37.6371 -77 1 1.0 0.0 0.0 0.0649825 4.03778 39.7598 -78 1 1.0 0.0 0.0 0.0211202 4.04091 40.8677 -79 1 1.0 0.0 0.0 0.0589884 5.67272 1.05858 -80 1 1.0 0.0 0.0 0.0656827 5.62385 2.13262 -81 1 1.0 0.0 0.0 0.0664941 5.63306 4.29791 -82 1 1.0 0.0 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23.4078 5.07231 -1721 1 1.0 0.0 0.0 3.96306 23.3525 7.56178 -1722 1 1.0 0.0 0.0 3.84774 23.4168 8.38862 -1723 1 1.0 0.0 0.0 3.89691 23.3577 10.9034 -1724 1 1.0 0.0 0.0 3.9483 23.391 11.6972 -1725 1 1.0 0.0 0.0 3.9358 23.3324 14.0783 -1726 1 1.0 0.0 0.0 3.90793 23.408 14.8973 -1727 1 1.0 0.0 0.0 3.95107 23.3795 17.0253 -1728 1 1.0 0.0 0.0 3.96056 23.3559 17.9486 -1729 1 1.0 0.0 0.0 3.8852 23.3711 20.4779 -1730 1 1.0 0.0 0.0 3.97644 23.3708 21.3075 -1731 1 1.0 0.0 0.0 3.86761 23.3446 23.7591 -1732 1 1.0 0.0 0.0 3.96006 23.3736 24.5558 -1733 1 1.0 0.0 0.0 3.93499 23.3646 26.7135 -1734 1 1.0 0.0 0.0 3.91826 23.3502 27.6465 -1735 1 1.0 0.0 0.0 3.92759 23.3413 30.2529 -1736 1 1.0 0.0 0.0 3.87697 23.4081 31.0506 -1737 1 1.0 0.0 0.0 3.89991 23.3891 33.3144 -1738 1 1.0 0.0 0.0 3.95495 23.3465 34.1727 -1739 1 1.0 0.0 0.0 3.87251 23.396 36.5561 -1740 1 1.0 0.0 0.0 3.96149 23.3319 37.3771 -1741 1 1.0 0.0 0.0 3.87047 23.3527 39.9059 -1742 1 1.0 0.0 0.0 3.98653 23.3967 40.7052 -1743 1 1.0 0.0 0.0 3.91256 24.976 1.29077 -1744 1 1.0 0.0 0.0 3.93953 24.9962 2.10356 -1745 1 1.0 0.0 0.0 3.95429 24.8695 4.48298 -1746 1 1.0 0.0 0.0 3.90105 25.0622 5.25911 -1747 1 1.0 0.0 0.0 3.94877 24.9928 7.76516 -1748 1 1.0 0.0 0.0 3.90502 24.9645 8.57657 -1749 1 1.0 0.0 0.0 3.95038 24.976 10.8787 -1750 1 1.0 0.0 0.0 3.87746 24.9944 11.6781 -1751 1 1.0 0.0 0.0 3.99945 24.9969 14.1733 -1752 1 1.0 0.0 0.0 3.89345 24.9723 14.973 -1753 1 1.0 0.0 0.0 3.94778 24.9396 17.4586 -1754 1 1.0 0.0 0.0 3.92096 25.0071 18.344 -1755 1 1.0 0.0 0.0 3.9582 24.9954 20.6108 -1756 1 1.0 0.0 0.0 3.89996 24.9758 21.4275 -1757 1 1.0 0.0 0.0 3.89084 24.933 23.7438 -1758 1 1.0 0.0 0.0 3.92837 25.0187 24.5709 -1759 1 1.0 0.0 0.0 3.95459 25.0033 27.1281 -1760 1 1.0 0.0 0.0 3.90267 24.9583 28.0533 -1761 1 1.0 0.0 0.0 3.99182 24.9567 30.224 -1762 1 1.0 0.0 0.0 3.85403 25.0306 31.0272 -1763 1 1.0 0.0 0.0 3.93236 24.9902 33.5249 -1764 1 1.0 0.0 0.0 3.90942 24.9872 34.3403 -1765 1 1.0 0.0 0.0 3.94198 24.9647 36.7153 -1766 1 1.0 0.0 0.0 3.89527 24.9979 37.512 -1767 1 1.0 0.0 0.0 3.95269 24.979 39.9299 -1768 1 1.0 0.0 0.0 3.88153 24.9928 40.7245 -1769 1 1.0 0.0 0.0 3.93071 26.6683 1.21421 -1770 1 1.0 0.0 0.0 3.93283 26.5287 1.99883 -1771 1 1.0 0.0 0.0 3.93793 26.5799 4.58229 -1772 1 1.0 0.0 0.0 3.88841 26.6107 5.37288 -1773 1 1.0 0.0 0.0 3.89688 26.5806 7.49828 -1774 1 1.0 0.0 0.0 3.93843 26.6132 8.32761 -1775 1 1.0 0.0 0.0 3.88871 26.5874 10.9484 -1776 1 1.0 0.0 0.0 3.93917 26.6026 11.747 -1777 1 1.0 0.0 0.0 3.90104 26.6274 14.1196 -1778 1 1.0 0.0 0.0 3.92871 26.5395 14.9008 -1779 1 1.0 0.0 0.0 3.89949 26.6039 17.1379 -1780 1 1.0 0.0 0.0 3.97918 26.6137 18.0273 -1781 1 1.0 0.0 0.0 3.88144 26.618 20.4972 -1782 1 1.0 0.0 0.0 3.97199 26.5933 21.3264 -1783 1 1.0 0.0 0.0 3.90884 26.5274 23.761 -1784 1 1.0 0.0 0.0 3.9251 26.6777 24.539 -1785 1 1.0 0.0 0.0 3.89991 26.6089 26.7502 -1786 1 1.0 0.0 0.0 3.93776 26.607 27.6801 -1787 1 1.0 0.0 0.0 3.87644 26.5944 30.3436 -1788 1 1.0 0.0 0.0 3.92606 26.6239 31.1497 -1789 1 1.0 0.0 0.0 3.90181 26.5749 33.2924 -1790 1 1.0 0.0 0.0 3.91885 26.6476 34.1363 -1791 1 1.0 0.0 0.0 3.92619 26.5554 36.6285 -1792 1 1.0 0.0 0.0 3.91667 26.6433 37.4258 -1793 1 1.0 0.0 0.0 3.91794 26.5618 39.8085 -1794 1 1.0 0.0 0.0 3.96503 26.6527 40.6252 -1795 1 1.0 0.0 0.0 3.91162 28.2326 1.17555 -1796 1 1.0 0.0 0.0 3.93774 28.191 1.96496 -1797 1 1.0 0.0 0.0 3.89272 28.2563 4.38664 -1798 1 1.0 0.0 0.0 3.91592 28.1382 5.18225 -1799 1 1.0 0.0 0.0 3.95514 28.1799 7.70456 -1800 1 1.0 0.0 0.0 3.89906 28.246 8.52069 -1801 1 1.0 0.0 0.0 3.95069 28.2105 10.8546 -1802 1 1.0 0.0 0.0 3.89505 28.2084 11.6363 -1803 1 1.0 0.0 0.0 3.96115 28.2373 14.105 -1804 1 1.0 0.0 0.0 3.89776 28.1774 14.896 -1805 1 1.0 0.0 0.0 3.98474 28.2456 17.4785 -1806 1 1.0 0.0 0.0 3.89807 28.1778 18.3696 -1807 1 1.0 0.0 0.0 3.969 28.2673 20.6654 -1808 1 1.0 0.0 0.0 3.88799 28.1702 21.5065 -1809 1 1.0 0.0 0.0 3.98591 28.158 23.9006 -1810 1 1.0 0.0 0.0 3.87999 28.2283 24.6756 -1811 1 1.0 0.0 0.0 4.0129 28.2357 27.1659 -1812 1 1.0 0.0 0.0 3.89344 28.1783 28.0724 -1813 1 1.0 0.0 0.0 3.93957 28.2235 30.0048 -1814 1 1.0 0.0 0.0 3.96233 28.2245 30.8888 -1815 1 1.0 0.0 0.0 3.93019 28.1761 33.5969 -1816 1 1.0 0.0 0.0 3.9143 28.2261 34.4652 -1817 1 1.0 0.0 0.0 3.88838 28.2184 36.7793 -1818 1 1.0 0.0 0.0 3.92289 28.1964 37.5621 -1819 1 1.0 0.0 0.0 3.97652 28.2298 39.9978 -1820 1 1.0 0.0 0.0 3.92006 28.2049 40.848 -1821 1 1.0 0.0 0.0 3.92771 29.8368 1.25499 -1822 1 1.0 0.0 0.0 3.92619 29.8157 2.04595 -1823 1 1.0 0.0 0.0 3.88995 29.7965 4.36402 -1824 1 1.0 0.0 0.0 3.97162 29.8468 5.155 -1825 1 1.0 0.0 0.0 3.8693 29.8011 7.55967 -1826 1 1.0 0.0 0.0 3.95381 29.871 8.37315 -1827 1 1.0 0.0 0.0 3.88775 29.7905 10.8739 -1828 1 1.0 0.0 0.0 3.93468 29.8869 11.6811 -1829 1 1.0 0.0 0.0 3.87198 29.8427 14.0476 -1830 1 1.0 0.0 0.0 3.99947 29.8123 14.8537 -1831 1 1.0 0.0 0.0 3.88738 29.831 17.1252 -1832 1 1.0 0.0 0.0 3.98986 29.7757 18.0039 -1833 1 1.0 0.0 0.0 3.88421 29.8539 20.3773 -1834 1 1.0 0.0 0.0 3.96143 29.7621 21.2234 -1835 1 1.0 0.0 0.0 3.91064 29.831 23.8273 -1836 1 1.0 0.0 0.0 3.91235 29.777 24.6111 -1837 1 1.0 0.0 0.0 3.88343 29.8513 26.8764 -1838 1 1.0 0.0 0.0 3.99062 29.7476 27.6992 -1839 1 1.0 0.0 0.0 3.91928 29.8097 30.3748 -1840 1 1.0 0.0 0.0 3.90433 29.8058 31.2342 -1841 1 1.0 0.0 0.0 3.88895 29.7873 33.2918 -1842 1 1.0 0.0 0.0 3.93698 29.8243 34.1253 -1843 1 1.0 0.0 0.0 3.9756 29.8388 36.6823 -1844 1 1.0 0.0 0.0 3.85183 29.788 37.4909 -1845 1 1.0 0.0 0.0 3.8936 29.856 39.7547 -1846 1 1.0 0.0 0.0 3.96289 29.7772 40.5782 -1847 1 1.0 0.0 0.0 3.89226 31.4317 1.18757 -1848 1 1.0 0.0 0.0 3.96397 31.4159 2.0044 -1849 1 1.0 0.0 0.0 3.97031 31.4493 4.54518 -1850 1 1.0 0.0 0.0 3.9035 31.4136 5.35547 -1851 1 1.0 0.0 0.0 3.9604 31.4959 7.83495 -1852 1 1.0 0.0 0.0 3.95449 31.4124 8.74428 -1853 1 1.0 0.0 0.0 3.99159 31.5122 11.0493 -1854 1 1.0 0.0 0.0 3.92095 31.4086 11.922 -1855 1 1.0 0.0 0.0 3.92297 31.4052 14.0703 -1856 1 1.0 0.0 0.0 3.90859 31.4714 14.8853 -1857 1 1.0 0.0 0.0 3.9687 31.3979 17.4208 -1858 1 1.0 0.0 0.0 3.90668 31.4731 18.2378 -1859 1 1.0 0.0 0.0 3.89774 31.3593 20.5316 -1860 1 1.0 0.0 0.0 3.94088 31.4938 21.3339 -1861 1 1.0 0.0 0.0 3.91464 31.3947 23.6967 -1862 1 1.0 0.0 0.0 3.95566 31.4908 24.4899 -1863 1 1.0 0.0 0.0 3.90541 31.4063 26.9743 -1864 1 1.0 0.0 0.0 3.88147 31.4659 27.7822 -1865 1 1.0 0.0 0.0 3.9485 31.4581 30.1039 -1866 1 1.0 0.0 0.0 3.89115 31.3931 30.9467 -1867 1 1.0 0.0 0.0 3.94855 31.4136 33.5947 -1868 1 1.0 0.0 0.0 3.90291 31.4304 34.4217 -1869 1 1.0 0.0 0.0 3.8734 31.4451 36.6291 -1870 1 1.0 0.0 0.0 3.95656 31.4234 37.4343 -1871 1 1.0 0.0 0.0 3.88504 31.4106 39.9838 -1872 1 1.0 0.0 0.0 3.92815 31.4431 40.7856 -1873 1 1.0 0.0 0.0 3.98038 33.0285 1.22662 -1874 1 1.0 0.0 0.0 3.87778 33.042 2.00492 -1875 1 1.0 0.0 0.0 3.88051 33.0501 4.38288 -1876 1 1.0 0.0 0.0 4.00094 33.0142 5.19824 -1877 1 1.0 0.0 0.0 3.9448 33.0436 7.36916 -1878 1 1.0 0.0 0.0 3.95588 33.0138 8.29519 -1879 1 1.0 0.0 0.0 3.89601 33.0749 10.6618 -1880 1 1.0 0.0 0.0 3.98296 32.96 11.5235 -1881 1 1.0 0.0 0.0 3.886 33.0246 14.1896 -1882 1 1.0 0.0 0.0 3.94554 33.0645 14.9946 -1883 1 1.0 0.0 0.0 3.92458 33.1005 17.3521 -1884 1 1.0 0.0 0.0 3.9106 32.996 18.1722 -1885 1 1.0 0.0 0.0 3.99235 33.032 20.673 -1886 1 1.0 0.0 0.0 3.8714 33.0687 21.5016 -1887 1 1.0 0.0 0.0 3.98599 33.0153 23.8865 -1888 1 1.0 0.0 0.0 3.85565 33.0511 24.7091 -1889 1 1.0 0.0 0.0 3.94285 33.0403 27.1107 -1890 1 1.0 0.0 0.0 3.89873 33.046 27.9207 -1891 1 1.0 0.0 0.0 3.87418 33.0652 30.2935 -1892 1 1.0 0.0 0.0 3.94251 33.0297 31.0956 -1893 1 1.0 0.0 0.0 3.91983 33.12 33.4443 -1894 1 1.0 0.0 0.0 3.91829 32.9668 34.2064 -1895 1 1.0 0.0 0.0 3.90511 33.0547 36.6555 -1896 1 1.0 0.0 0.0 3.9138 33.043 37.5038 -1897 1 1.0 0.0 0.0 3.97596 33.0817 39.8827 -1898 1 1.0 0.0 0.0 3.86234 33.0192 40.7004 -1899 1 1.0 0.0 0.0 3.89002 34.672 1.21256 -1900 1 1.0 0.0 0.0 3.96437 34.6228 2.00333 -1901 1 1.0 0.0 0.0 3.96336 34.6716 4.47643 -1902 1 1.0 0.0 0.0 3.91452 34.6424 5.29836 -1903 1 1.0 0.0 0.0 3.96991 34.6065 7.78334 -1904 1 1.0 0.0 0.0 3.92262 34.6344 8.64832 -1905 1 1.0 0.0 0.0 3.90697 34.5757 10.7942 -1906 1 1.0 0.0 0.0 3.94527 34.7659 11.6029 -1907 1 1.0 0.0 0.0 3.93171 34.6692 14.0402 -1908 1 1.0 0.0 0.0 3.92727 34.6239 14.8861 -1909 1 1.0 0.0 0.0 3.9333 34.6856 17.2235 -1910 1 1.0 0.0 0.0 3.90244 34.6385 18.0285 -1911 1 1.0 0.0 0.0 3.89739 34.679 20.527 -1912 1 1.0 0.0 0.0 3.95469 34.6451 21.3139 -1913 1 1.0 0.0 0.0 3.91082 34.6803 23.7574 -1914 1 1.0 0.0 0.0 3.9383 34.61 24.5527 -1915 1 1.0 0.0 0.0 3.94312 34.6531 26.9298 -1916 1 1.0 0.0 0.0 3.89182 34.638 27.7415 -1917 1 1.0 0.0 0.0 3.98846 34.7305 30.2387 -1918 1 1.0 0.0 0.0 3.88227 34.633 31.0783 -1919 1 1.0 0.0 0.0 3.93045 34.6625 33.353 -1920 1 1.0 0.0 0.0 3.91287 34.648 34.1545 -1921 1 1.0 0.0 0.0 3.95772 34.6844 36.7185 -1922 1 1.0 0.0 0.0 3.87931 34.6222 37.5087 -1923 1 1.0 0.0 0.0 3.85061 34.6856 39.9012 -1924 1 1.0 0.0 0.0 3.98791 34.6202 40.6948 -1925 1 1.0 0.0 0.0 3.93225 36.3226 1.23681 -1926 1 1.0 0.0 0.0 3.91519 36.2196 2.00376 -1927 1 1.0 0.0 0.0 3.90697 36.2456 4.3247 -1928 1 1.0 0.0 0.0 3.92593 36.2872 5.15789 -1929 1 1.0 0.0 0.0 3.8954 36.3184 7.65989 -1930 1 1.0 0.0 0.0 3.93852 36.2102 8.45958 -1931 1 1.0 0.0 0.0 3.92586 36.2792 11.0548 -1932 1 1.0 0.0 0.0 3.92143 36.2693 11.9381 -1933 1 1.0 0.0 0.0 3.88622 36.2513 14.0905 -1934 1 1.0 0.0 0.0 3.96909 36.2728 14.8991 -1935 1 1.0 0.0 0.0 3.93383 36.2812 17.4423 -1936 1 1.0 0.0 0.0 3.91828 36.2621 18.3068 -1937 1 1.0 0.0 0.0 3.92907 36.3039 20.5512 -1938 1 1.0 0.0 0.0 3.89655 36.2698 21.3613 -1939 1 1.0 0.0 0.0 3.9288 36.2204 23.6754 -1940 1 1.0 0.0 0.0 3.92037 36.3633 24.4848 -1941 1 1.0 0.0 0.0 3.94045 36.3038 27.1142 -1942 1 1.0 0.0 0.0 3.9034 36.231 27.9212 -1943 1 1.0 0.0 0.0 3.90006 36.2717 30.0636 -1944 1 1.0 0.0 0.0 3.94481 36.2944 30.8986 -1945 1 1.0 0.0 0.0 3.92142 36.2529 33.4161 -1946 1 1.0 0.0 0.0 3.94497 36.3017 34.2182 -1947 1 1.0 0.0 0.0 3.88902 36.2577 36.6174 -1948 1 1.0 0.0 0.0 3.9669 36.2639 37.4489 -1949 1 1.0 0.0 0.0 3.91847 36.2732 39.8706 -1950 1 1.0 0.0 0.0 3.92031 36.2956 40.6837 -1951 1 1.0 0.0 0.0 3.95411 37.8609 1.11154 -1952 1 1.0 0.0 0.0 3.89984 37.9358 1.91691 -1953 1 1.0 0.0 0.0 3.94558 37.8837 4.53412 -1954 1 1.0 0.0 0.0 3.93277 37.8914 5.3856 -1955 1 1.0 0.0 0.0 3.88625 37.8966 7.57861 -1956 1 1.0 0.0 0.0 3.95744 37.8651 8.39611 -1957 1 1.0 0.0 0.0 3.90632 37.9145 10.72 -1958 1 1.0 0.0 0.0 3.9886 37.8065 11.5728 -1959 1 1.0 0.0 0.0 4.00401 37.8782 14.1795 -1960 1 1.0 0.0 0.0 3.87223 37.8823 14.9833 -1961 1 1.0 0.0 0.0 3.91642 37.8556 17.1003 -1962 1 1.0 0.0 0.0 3.94297 37.9013 17.9797 -1963 1 1.0 0.0 0.0 3.95685 37.8925 20.5676 -1964 1 1.0 0.0 0.0 3.87253 37.8921 21.3515 -1965 1 1.0 0.0 0.0 3.95632 37.8294 23.9028 -1966 1 1.0 0.0 0.0 3.87916 37.9156 24.7357 -1967 1 1.0 0.0 0.0 3.91182 37.9075 26.8709 -1968 1 1.0 0.0 0.0 3.92694 37.8646 27.6934 -1969 1 1.0 0.0 0.0 3.9195 37.858 30.355 -1970 1 1.0 0.0 0.0 3.90794 37.8906 31.2028 -1971 1 1.0 0.0 0.0 3.92745 37.8265 33.4662 -1972 1 1.0 0.0 0.0 3.93611 37.9293 34.2818 -1973 1 1.0 0.0 0.0 3.97533 37.8864 36.7339 -1974 1 1.0 0.0 0.0 3.88931 37.8825 37.5497 -1975 1 1.0 0.0 0.0 3.96998 37.8809 39.9418 -1976 1 1.0 0.0 0.0 3.89615 37.9008 40.7493 -1977 1 1.0 0.0 0.0 3.89152 39.4705 1.3694 -1978 1 1.0 0.0 0.0 3.92467 39.5427 2.23521 -1979 1 1.0 0.0 0.0 3.943 39.4776 4.35388 -1980 1 1.0 0.0 0.0 3.89198 39.5186 5.16994 -1981 1 1.0 0.0 0.0 3.93741 39.5143 7.62531 -1982 1 1.0 0.0 0.0 3.89925 39.4784 8.49587 -1983 1 1.0 0.0 0.0 3.98014 39.4202 10.8985 -1984 1 1.0 0.0 0.0 3.86269 39.5631 11.6669 -1985 1 1.0 0.0 0.0 3.88542 39.4442 13.9604 -1986 1 1.0 0.0 0.0 4.01138 39.5387 14.791 -1987 1 1.0 0.0 0.0 3.91713 39.4274 17.4415 -1988 1 1.0 0.0 0.0 3.9352 39.5225 18.3015 -1989 1 1.0 0.0 0.0 3.85899 39.4847 20.4911 -1990 1 1.0 0.0 0.0 3.96949 39.5058 21.3159 -1991 1 1.0 0.0 0.0 3.93375 39.5236 23.7302 -1992 1 1.0 0.0 0.0 3.90768 39.4872 24.5371 -1993 1 1.0 0.0 0.0 3.94462 39.4999 27.0559 -1994 1 1.0 0.0 0.0 3.91445 39.5055 27.8642 -1995 1 1.0 0.0 0.0 3.92246 39.5055 30.1323 -1996 1 1.0 0.0 0.0 3.86695 39.4633 30.9445 -1997 1 1.0 0.0 0.0 3.90502 39.503 33.4968 -1998 1 1.0 0.0 0.0 3.93701 39.4891 34.3346 -1999 1 1.0 0.0 0.0 3.90662 39.4617 36.6437 -2000 1 1.0 0.0 0.0 3.94412 39.5322 37.455 -2001 1 1.0 0.0 0.0 3.86855 39.4835 39.9117 -2002 1 1.0 0.0 0.0 3.96982 39.5223 40.6583 -2003 1 1.0 0.0 0.0 3.91827 41.1056 0.985313 -2004 1 1.0 0.0 0.0 3.91828 41.1064 1.84531 -2005 1 1.0 0.0 0.0 3.88182 41.1184 4.47809 -2006 1 1.0 0.0 0.0 3.94214 41.0967 5.31231 -2007 1 1.0 0.0 0.0 3.88059 41.0987 7.58055 -2008 1 1.0 0.0 0.0 3.95264 41.126 8.37792 -2009 1 1.0 0.0 0.0 3.88052 41.1103 10.9822 -2010 1 1.0 0.0 0.0 3.95338 41.1438 11.7799 -2011 1 1.0 0.0 0.0 3.97819 41.0451 14.179 -2012 1 1.0 0.0 0.0 3.88891 41.142 14.9963 -2013 1 1.0 0.0 0.0 3.88174 41.0875 17.185 -2014 1 1.0 0.0 0.0 3.96588 41.0834 18.0344 -2015 1 1.0 0.0 0.0 3.9426 41.1148 20.6079 -2016 1 1.0 0.0 0.0 3.89532 41.1075 21.401 -2017 1 1.0 0.0 0.0 3.95968 41.1412 23.8171 -2018 1 1.0 0.0 0.0 3.88559 41.126 24.6255 -2019 1 1.0 0.0 0.0 3.90655 41.0901 26.8218 -2020 1 1.0 0.0 0.0 3.9583 41.1545 27.6789 -2021 1 1.0 0.0 0.0 3.87024 41.1155 30.2805 -2022 1 1.0 0.0 0.0 3.96806 41.1005 31.0815 -2023 1 1.0 0.0 0.0 3.91542 41.0782 33.2772 -2024 1 1.0 0.0 0.0 3.91997 41.1403 34.143 -2025 1 1.0 0.0 0.0 3.88797 41.13 36.7596 -2026 1 1.0 0.0 0.0 3.95404 41.1141 37.5693 -2027 1 1.0 0.0 0.0 3.90894 41.1314 39.9561 -2028 1 1.0 0.0 0.0 3.90745 41.1029 40.7666 -2029 1 1.0 0.0 0.0 5.5771 0.805055 0.954194 -2030 1 1.0 0.0 0.0 5.64314 0.847098 1.83735 -2031 1 1.0 0.0 0.0 5.57645 0.820358 4.4456 -2032 1 1.0 0.0 0.0 5.59184 0.795559 5.305 -2033 1 1.0 0.0 0.0 5.64609 0.8556 7.65642 -2034 1 1.0 0.0 0.0 5.55242 0.757347 8.43815 -2035 1 1.0 0.0 0.0 5.5943 0.883193 10.985 -2036 1 1.0 0.0 0.0 5.5813 0.756645 11.8125 -2037 1 1.0 0.0 0.0 5.61705 0.737848 14.1629 -2038 1 1.0 0.0 0.0 5.57516 0.835252 14.9551 -2039 1 1.0 0.0 0.0 5.60231 0.859878 17.2963 -2040 1 1.0 0.0 0.0 5.60181 0.784192 18.1107 -2041 1 1.0 0.0 0.0 5.56348 0.786069 20.6194 -2042 1 1.0 0.0 0.0 5.6083 0.815569 21.3968 -2043 1 1.0 0.0 0.0 5.59221 0.881727 23.9517 -2044 1 1.0 0.0 0.0 5.58476 0.784306 24.796 -2045 1 1.0 0.0 0.0 5.57204 0.809818 26.6575 -2046 1 1.0 0.0 0.0 5.63624 0.827172 27.5892 -2047 1 1.0 0.0 0.0 5.59215 0.829981 30.1779 -2048 1 1.0 0.0 0.0 5.63026 0.787002 30.9838 -2049 1 1.0 0.0 0.0 5.64429 0.813663 33.1471 -2050 1 1.0 0.0 0.0 5.61723 0.76772 34.0819 -2051 1 1.0 0.0 0.0 5.56669 0.832819 36.7424 -2052 1 1.0 0.0 0.0 5.61948 0.79186 37.5166 -2053 1 1.0 0.0 0.0 5.52202 0.800956 39.9791 -2054 1 1.0 0.0 0.0 5.64613 0.808629 40.7705 -2055 1 1.0 0.0 0.0 5.62376 2.38431 1.38193 -2056 1 1.0 0.0 0.0 5.58596 2.42951 2.30558 -2057 1 1.0 0.0 0.0 5.58123 2.43735 4.34883 -2058 1 1.0 0.0 0.0 5.575 2.38399 5.18299 -2059 1 1.0 0.0 0.0 5.52834 2.43036 7.59674 -2060 1 1.0 0.0 0.0 5.65839 2.43509 8.40181 -2061 1 1.0 0.0 0.0 5.57323 2.4341 10.6869 -2062 1 1.0 0.0 0.0 5.60852 2.39988 11.5256 -2063 1 1.0 0.0 0.0 5.57025 2.46758 14.1668 -2064 1 1.0 0.0 0.0 5.63989 2.38848 15.0108 -2065 1 1.0 0.0 0.0 5.58397 2.41349 17.2447 -2066 1 1.0 0.0 0.0 5.61614 2.46878 18.0562 -2067 1 1.0 0.0 0.0 5.60364 2.43869 20.5838 -2068 1 1.0 0.0 0.0 5.59351 2.40834 21.3634 -2069 1 1.0 0.0 0.0 5.58082 2.44105 23.5254 -2070 1 1.0 0.0 0.0 5.56989 2.41501 24.4236 -2071 1 1.0 0.0 0.0 5.64041 2.32165 27.1316 -2072 1 1.0 0.0 0.0 5.60015 2.4677 27.9508 -2073 1 1.0 0.0 0.0 5.58037 2.4055 30.147 -2074 1 1.0 0.0 0.0 5.61387 2.45899 30.9613 -2075 1 1.0 0.0 0.0 5.64884 2.39748 33.5831 -2076 1 1.0 0.0 0.0 5.59067 2.41462 34.4387 -2077 1 1.0 0.0 0.0 5.56455 2.47555 36.7199 -2078 1 1.0 0.0 0.0 5.63381 2.35788 37.5003 -2079 1 1.0 0.0 0.0 5.66042 2.45919 39.9414 -2080 1 1.0 0.0 0.0 5.56482 2.39028 40.7251 -2081 1 1.0 0.0 0.0 5.5987 4.04879 1.02852 -2082 1 1.0 0.0 0.0 5.60732 3.98335 1.8886 -2083 1 1.0 0.0 0.0 5.58505 4.05919 4.43483 -2084 1 1.0 0.0 0.0 5.6179 4.01214 5.24136 -2085 1 1.0 0.0 0.0 5.69466 4.04084 7.75553 -2086 1 1.0 0.0 0.0 5.54606 4.03151 8.58587 -2087 1 1.0 0.0 0.0 5.59715 4.01947 11.0136 -2088 1 1.0 0.0 0.0 5.58099 4.03614 11.8616 -2089 1 1.0 0.0 0.0 5.60728 4.04936 13.913 -2090 1 1.0 0.0 0.0 5.58375 4.04565 14.7715 -2091 1 1.0 0.0 0.0 5.65314 4.06433 17.4769 -2092 1 1.0 0.0 0.0 5.58516 4.03359 18.3635 -2093 1 1.0 0.0 0.0 5.6423 4.07089 20.534 -2094 1 1.0 0.0 0.0 5.56394 4.00109 21.3809 -2095 1 1.0 0.0 0.0 5.56012 3.99992 23.9162 -2096 1 1.0 0.0 0.0 5.59639 4.05095 24.8098 -2097 1 1.0 0.0 0.0 5.59017 4.12878 27.1054 -2098 1 1.0 0.0 0.0 5.57592 3.99192 27.9234 -2099 1 1.0 0.0 0.0 5.63003 4.08681 30.3838 -2100 1 1.0 0.0 0.0 5.59306 4.02458 31.2569 -2101 1 1.0 0.0 0.0 5.56491 4.04666 33.2742 -2102 1 1.0 0.0 0.0 5.65959 4.01578 34.1153 -2103 1 1.0 0.0 0.0 5.6366 4.04863 36.6363 -2104 1 1.0 0.0 0.0 5.56733 4.0182 37.4318 -2105 1 1.0 0.0 0.0 5.58234 4.04688 39.8596 -2106 1 1.0 0.0 0.0 5.65418 4.00756 40.6385 -2107 1 1.0 0.0 0.0 5.6638 5.69704 1.32045 -2108 1 1.0 0.0 0.0 5.58199 5.60491 2.1844 -2109 1 1.0 0.0 0.0 5.59649 5.66064 4.32801 -2110 1 1.0 0.0 0.0 5.59172 5.6271 5.12939 -2111 1 1.0 0.0 0.0 5.5891 5.62326 7.49427 -2112 1 1.0 0.0 0.0 5.64998 5.6295 8.31577 -2113 1 1.0 0.0 0.0 5.58174 5.65371 10.7654 -2114 1 1.0 0.0 0.0 5.62353 5.61016 11.583 -2115 1 1.0 0.0 0.0 5.60398 5.67589 14.2396 -2116 1 1.0 0.0 0.0 5.59052 5.64042 15.1163 -2117 1 1.0 0.0 0.0 5.62972 5.65315 17.0347 -2118 1 1.0 0.0 0.0 5.62398 5.61752 17.9691 -2119 1 1.0 0.0 0.0 5.58364 5.61818 20.4808 -2120 1 1.0 0.0 0.0 5.60176 5.65126 21.2968 -2121 1 1.0 0.0 0.0 5.60463 5.61853 23.6068 -2122 1 1.0 0.0 0.0 5.55874 5.697 24.4571 -2123 1 1.0 0.0 0.0 5.58755 5.66457 26.7327 -2124 1 1.0 0.0 0.0 5.6465 5.66486 27.633 -2125 1 1.0 0.0 0.0 5.63361 5.6476 29.9514 -2126 1 1.0 0.0 0.0 5.62643 5.63859 30.8618 -2127 1 1.0 0.0 0.0 5.64119 5.62083 33.3955 -2128 1 1.0 0.0 0.0 5.57873 5.67789 34.3194 -2129 1 1.0 0.0 0.0 5.54766 5.61818 36.6938 -2130 1 1.0 0.0 0.0 5.62343 5.64701 37.4587 -2131 1 1.0 0.0 0.0 5.6096 5.62956 39.8721 -2132 1 1.0 0.0 0.0 5.57278 5.65444 40.6784 -2133 1 1.0 0.0 0.0 5.56369 7.27133 0.897915 -2134 1 1.0 0.0 0.0 5.64906 7.23337 1.80912 -2135 1 1.0 0.0 0.0 5.59076 7.24307 4.49086 -2136 1 1.0 0.0 0.0 5.62393 7.27419 5.30836 -2137 1 1.0 0.0 0.0 5.65879 7.22997 7.72165 -2138 1 1.0 0.0 0.0 5.57029 7.26195 8.53637 -2139 1 1.0 0.0 0.0 5.62906 7.29628 10.9944 -2140 1 1.0 0.0 0.0 5.58972 7.24853 11.8589 -2141 1 1.0 0.0 0.0 5.60771 7.28466 13.859 -2142 1 1.0 0.0 0.0 5.60144 7.21892 14.7632 -2143 1 1.0 0.0 0.0 5.64318 7.22152 17.4634 -2144 1 1.0 0.0 0.0 5.59051 7.23257 18.3607 -2145 1 1.0 0.0 0.0 5.56922 7.2569 20.6532 -2146 1 1.0 0.0 0.0 5.63496 7.23548 21.4711 -2147 1 1.0 0.0 0.0 5.6219 7.26283 23.9762 -2148 1 1.0 0.0 0.0 5.57861 7.26059 24.8695 -2149 1 1.0 0.0 0.0 5.65873 7.21917 27.1543 -2150 1 1.0 0.0 0.0 5.57564 7.2761 28.0312 -2151 1 1.0 0.0 0.0 5.62388 7.2201 30.3904 -2152 1 1.0 0.0 0.0 5.58339 7.23694 31.2796 -2153 1 1.0 0.0 0.0 5.58181 7.25445 33.3994 -2154 1 1.0 0.0 0.0 5.59194 7.22905 34.262 -2155 1 1.0 0.0 0.0 5.61943 7.22231 36.6231 -2156 1 1.0 0.0 0.0 5.59239 7.26806 37.4185 -2157 1 1.0 0.0 0.0 5.60145 7.35623 40.0138 -2158 1 1.0 0.0 0.0 5.61461 7.19872 40.8202 -2159 1 1.0 0.0 0.0 5.66844 8.78584 1.30492 -2160 1 1.0 0.0 0.0 5.56197 8.91052 2.16062 -2161 1 1.0 0.0 0.0 5.62391 8.97448 4.60787 -2162 1 1.0 0.0 0.0 5.6042 8.8292 5.43364 -2163 1 1.0 0.0 0.0 5.579 8.91652 7.72858 -2164 1 1.0 0.0 0.0 5.62585 8.8411 8.50544 -2165 1 1.0 0.0 0.0 5.60599 8.87325 10.594 -2166 1 1.0 0.0 0.0 5.59091 8.89767 11.5229 -2167 1 1.0 0.0 0.0 5.63658 8.86873 14.2425 -2168 1 1.0 0.0 0.0 5.57906 8.82202 15.0743 -2169 1 1.0 0.0 0.0 5.60959 8.93757 17.2659 -2170 1 1.0 0.0 0.0 5.61702 8.76391 18.0647 -2171 1 1.0 0.0 0.0 5.6445 8.89398 20.5496 -2172 1 1.0 0.0 0.0 5.56049 8.82413 21.3609 -2173 1 1.0 0.0 0.0 5.58204 8.87944 23.52 -2174 1 1.0 0.0 0.0 5.62414 8.82693 24.423 -2175 1 1.0 0.0 0.0 5.62077 8.8896 26.8076 -2176 1 1.0 0.0 0.0 5.56512 8.82953 27.648 -2177 1 1.0 0.0 0.0 5.56744 8.95429 30.2165 -2178 1 1.0 0.0 0.0 5.6396 8.78056 30.9988 -2179 1 1.0 0.0 0.0 5.56911 8.87653 33.3793 -2180 1 1.0 0.0 0.0 5.64449 8.86317 34.2254 -2181 1 1.0 0.0 0.0 5.55452 8.9008 36.765 -2182 1 1.0 0.0 0.0 5.62873 8.8395 37.5496 -2183 1 1.0 0.0 0.0 5.63007 8.90901 39.6578 -2184 1 1.0 0.0 0.0 5.64857 8.83812 40.5417 -2185 1 1.0 0.0 0.0 5.58582 10.5269 1.27583 -2186 1 1.0 0.0 0.0 5.60603 10.48 2.08667 -2187 1 1.0 0.0 0.0 5.56525 10.479 4.17874 -2188 1 1.0 0.0 0.0 5.66589 10.47 5.05639 -2189 1 1.0 0.0 0.0 5.58848 10.5172 7.60791 -2190 1 1.0 0.0 0.0 5.59111 10.4582 8.39856 -2191 1 1.0 0.0 0.0 5.62787 10.4586 11.032 -2192 1 1.0 0.0 0.0 5.5787 10.4847 11.992 -2193 1 1.0 0.0 0.0 5.62212 10.5418 14.0874 -2194 1 1.0 0.0 0.0 5.58325 10.4119 14.8646 -2195 1 1.0 0.0 0.0 5.61668 10.4808 17.2392 -2196 1 1.0 0.0 0.0 5.57843 10.5017 18.0226 -2197 1 1.0 0.0 0.0 5.56825 10.4357 20.4429 -2198 1 1.0 0.0 0.0 5.65223 10.5532 21.2559 -2199 1 1.0 0.0 0.0 5.62703 10.4663 23.9319 -2200 1 1.0 0.0 0.0 5.57171 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32.9865 34.122 -4599 1 1.0 0.0 0.0 10.4524 33.0271 36.482 -4600 1 1.0 0.0 0.0 10.5106 33.0493 37.368 -4601 1 1.0 0.0 0.0 10.4964 33.0538 39.5818 -4602 1 1.0 0.0 0.0 10.4829 33.0082 40.52 -4603 1 1.0 0.0 0.0 10.4549 34.6741 1.38005 -4604 1 1.0 0.0 0.0 10.4764 34.6603 2.25615 -4605 1 1.0 0.0 0.0 10.5041 34.655 4.61791 -4606 1 1.0 0.0 0.0 10.4487 34.6801 5.63256 -4607 1 1.0 0.0 0.0 10.4877 34.6337 7.55574 -4608 1 1.0 0.0 0.0 10.4789 34.672 8.3625 -4609 1 1.0 0.0 0.0 10.4783 34.6666 11.0656 -4610 1 1.0 0.0 0.0 10.4531 34.6555 12.0555 -4611 1 1.0 0.0 0.0 10.4581 34.6639 14.2446 -4612 1 1.0 0.0 0.0 10.4718 34.6603 15.1719 -4613 1 1.0 0.0 0.0 10.4784 34.6203 17.4387 -4614 1 1.0 0.0 0.0 10.4707 34.6845 18.2363 -4615 1 1.0 0.0 0.0 10.4488 34.6493 20.2445 -4616 1 1.0 0.0 0.0 10.4925 34.6546 21.1817 -4617 1 1.0 0.0 0.0 10.4746 34.6605 23.523 -4618 1 1.0 0.0 0.0 10.4722 34.7078 24.4202 -4619 1 1.0 0.0 0.0 10.4662 34.6099 27.193 -4620 1 1.0 0.0 0.0 10.4698 34.6621 28.133 -4621 1 1.0 0.0 0.0 10.428 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36.2423 24.9273 -4645 1 1.0 0.0 0.0 10.492 36.2676 26.8435 -4646 1 1.0 0.0 0.0 10.4398 36.2136 27.6964 -4647 1 1.0 0.0 0.0 10.4646 36.2827 30.2448 -4648 1 1.0 0.0 0.0 10.4747 36.2377 31.004 -4649 1 1.0 0.0 0.0 10.5016 36.3124 33.1772 -4650 1 1.0 0.0 0.0 10.4152 36.2499 34.0772 -4651 1 1.0 0.0 0.0 10.4999 36.2269 36.5749 -4652 1 1.0 0.0 0.0 10.3972 36.3236 37.3845 -4653 1 1.0 0.0 0.0 10.4418 36.3019 39.8288 -4654 1 1.0 0.0 0.0 10.5366 36.1928 40.6383 -4655 1 1.0 0.0 0.0 10.4047 37.8578 1.18634 -4656 1 1.0 0.0 0.0 10.5452 37.8942 1.95436 -4657 1 1.0 0.0 0.0 10.4506 37.8335 4.58084 -4658 1 1.0 0.0 0.0 10.4698 37.8941 5.44153 -4659 1 1.0 0.0 0.0 10.4484 37.9045 7.7369 -4660 1 1.0 0.0 0.0 10.4777 37.8691 8.52488 -4661 1 1.0 0.0 0.0 10.5332 37.7996 10.9218 -4662 1 1.0 0.0 0.0 10.4581 37.9192 11.7245 -4663 1 1.0 0.0 0.0 10.4574 37.811 14.2385 -4664 1 1.0 0.0 0.0 10.4696 37.8858 15.076 -4665 1 1.0 0.0 0.0 10.4977 37.9073 17.2639 -4666 1 1.0 0.0 0.0 10.4457 37.8566 18.0595 -4667 1 1.0 0.0 0.0 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26.6215 36.2949 17.2425 -11400 1 1.0 0.0 0.0 26.5878 36.2112 18.0404 -11401 1 1.0 0.0 0.0 26.5495 36.3198 20.7169 -11402 1 1.0 0.0 0.0 26.6005 36.2442 21.545 -11403 1 1.0 0.0 0.0 26.5877 36.239 23.7206 -11404 1 1.0 0.0 0.0 26.6858 36.3456 24.5137 -11405 1 1.0 0.0 0.0 26.6216 36.2071 27.1348 -11406 1 1.0 0.0 0.0 26.5696 36.3081 28.0043 -11407 1 1.0 0.0 0.0 26.5706 36.1626 30.3299 -11408 1 1.0 0.0 0.0 26.605 36.3291 31.1333 -11409 1 1.0 0.0 0.0 26.6167 36.283 33.3341 -11410 1 1.0 0.0 0.0 26.5431 36.2624 34.1499 -11411 1 1.0 0.0 0.0 26.5818 36.3054 36.541 -11412 1 1.0 0.0 0.0 26.5856 36.2165 37.3458 -11413 1 1.0 0.0 0.0 26.6422 36.2167 40.0187 -11414 1 1.0 0.0 0.0 26.5787 36.33 40.8168 -11415 1 1.0 0.0 0.0 26.6177 37.9079 1.2107 -11416 1 1.0 0.0 0.0 26.5534 37.8718 2.00132 -11417 1 1.0 0.0 0.0 26.6239 37.8814 4.4151 -11418 1 1.0 0.0 0.0 26.5576 37.879 5.21573 -11419 1 1.0 0.0 0.0 26.6878 37.9087 7.74361 -11420 1 1.0 0.0 0.0 26.5529 37.8642 8.5113 -11421 1 1.0 0.0 0.0 26.6978 37.924 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26.5616 39.5052 40.5503 -11467 1 1.0 0.0 0.0 26.6009 41.1359 1.33735 -11468 1 1.0 0.0 0.0 26.6304 41.1175 2.19268 -11469 1 1.0 0.0 0.0 26.7088 41.1125 4.54054 -11470 1 1.0 0.0 0.0 26.5543 41.1238 5.36041 -11471 1 1.0 0.0 0.0 26.6191 41.0702 7.73005 -11472 1 1.0 0.0 0.0 26.6048 41.1224 8.59561 -11473 1 1.0 0.0 0.0 26.6479 41.0731 11.0174 -11474 1 1.0 0.0 0.0 26.6081 41.1138 11.9227 -11475 1 1.0 0.0 0.0 26.5765 41.026 14.2096 -11476 1 1.0 0.0 0.0 26.5977 41.1525 14.9938 -11477 1 1.0 0.0 0.0 26.6223 41.0784 17.224 -11478 1 1.0 0.0 0.0 26.6214 41.1418 18.0257 -11479 1 1.0 0.0 0.0 26.6336 41.1074 20.5734 -11480 1 1.0 0.0 0.0 26.5683 41.143 21.3478 -11481 1 1.0 0.0 0.0 26.5581 41.1266 23.8885 -11482 1 1.0 0.0 0.0 26.6039 41.0943 24.7422 -11483 1 1.0 0.0 0.0 26.5874 41.1267 26.7696 -11484 1 1.0 0.0 0.0 26.5883 41.034 27.6454 -11485 1 1.0 0.0 0.0 26.6848 41.0704 30.3907 -11486 1 1.0 0.0 0.0 26.5557 41.0998 31.2511 -11487 1 1.0 0.0 0.0 26.5729 41.1568 33.3712 -11488 1 1.0 0.0 0.0 26.653 41.0554 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27.7633 -11511 1 1.0 0.0 0.0 28.2107 0.793505 30.3893 -11512 1 1.0 0.0 0.0 28.1979 0.791898 31.2598 -11513 1 1.0 0.0 0.0 28.2447 0.843511 33.4934 -11514 1 1.0 0.0 0.0 28.1924 0.802597 34.3098 -11515 1 1.0 0.0 0.0 28.193 0.782628 36.5374 -11516 1 1.0 0.0 0.0 28.2624 0.819089 37.3558 -11517 1 1.0 0.0 0.0 28.2349 0.835889 40.0711 -11518 1 1.0 0.0 0.0 28.2324 0.791999 41.0336 -11519 1 1.0 0.0 0.0 28.2114 2.39796 0.875753 -11520 1 1.0 0.0 0.0 28.2258 2.44447 1.8277 -11521 1 1.0 0.0 0.0 28.207 2.48242 4.47617 -11522 1 1.0 0.0 0.0 28.2191 2.35001 5.26755 -11523 1 1.0 0.0 0.0 28.2255 2.42248 7.34275 -11524 1 1.0 0.0 0.0 28.2166 2.45252 8.31054 -11525 1 1.0 0.0 0.0 28.1568 2.43263 10.7364 -11526 1 1.0 0.0 0.0 28.2822 2.39112 11.5924 -11527 1 1.0 0.0 0.0 28.261 2.42126 14.1914 -11528 1 1.0 0.0 0.0 28.172 2.40895 15.0002 -11529 1 1.0 0.0 0.0 28.2199 2.42083 17.4793 -11530 1 1.0 0.0 0.0 28.2109 2.44634 18.3618 -11531 1 1.0 0.0 0.0 28.2014 2.38344 20.5213 -11532 1 1.0 0.0 0.0 28.2234 2.45972 21.2986 -11533 1 1.0 0.0 0.0 28.2411 2.45058 23.9406 -11534 1 1.0 0.0 0.0 28.2208 2.40567 24.8292 -11535 1 1.0 0.0 0.0 28.2706 2.35045 27.07 -11536 1 1.0 0.0 0.0 28.2065 2.46472 27.8621 -11537 1 1.0 0.0 0.0 28.2607 2.42838 30.0898 -11538 1 1.0 0.0 0.0 28.1461 2.38583 30.9418 -11539 1 1.0 0.0 0.0 28.228 2.44268 33.2684 -11540 1 1.0 0.0 0.0 28.1911 2.42203 34.1139 -11541 1 1.0 0.0 0.0 28.2366 2.36545 36.7725 -11542 1 1.0 0.0 0.0 28.1892 2.44189 37.5664 -11543 1 1.0 0.0 0.0 28.2481 2.41316 39.6028 -11544 1 1.0 0.0 0.0 28.2184 2.3749 40.5485 -11545 1 1.0 0.0 0.0 28.2431 4.0255 1.40003 -11546 1 1.0 0.0 0.0 28.2004 4.01779 2.29082 -11547 1 1.0 0.0 0.0 28.211 4.01711 4.2618 -11548 1 1.0 0.0 0.0 28.2009 4.03762 5.10283 -11549 1 1.0 0.0 0.0 28.1873 4.027 7.84061 -11550 1 1.0 0.0 0.0 28.2104 4.02573 8.7679 -11551 1 1.0 0.0 0.0 28.2739 4.03402 10.9833 -11552 1 1.0 0.0 0.0 28.1955 4.04082 11.8407 -11553 1 1.0 0.0 0.0 28.2673 4.02196 14.0045 -11554 1 1.0 0.0 0.0 28.1442 4.05116 14.8069 -11555 1 1.0 0.0 0.0 28.2475 4.02462 17.1587 -11556 1 1.0 0.0 0.0 28.1327 4.01497 17.9847 -11557 1 1.0 0.0 0.0 28.2113 4.03576 20.6541 -11558 1 1.0 0.0 0.0 28.2211 4.02272 21.4583 -11559 1 1.0 0.0 0.0 28.2504 4.03636 23.5493 -11560 1 1.0 0.0 0.0 28.2003 4.02064 24.4486 -11561 1 1.0 0.0 0.0 28.2193 3.99849 26.958 -11562 1 1.0 0.0 0.0 28.2289 4.05507 27.7265 -11563 1 1.0 0.0 0.0 28.1744 4.0403 30.2874 -11564 1 1.0 0.0 0.0 28.2114 4.00399 31.1236 -11565 1 1.0 0.0 0.0 28.2513 4.03964 33.4869 -11566 1 1.0 0.0 0.0 28.176 4.0307 34.3185 -11567 1 1.0 0.0 0.0 28.2074 4.07968 36.7594 -11568 1 1.0 0.0 0.0 28.2336 3.99113 37.5332 -11569 1 1.0 0.0 0.0 28.295 3.98147 40.0243 -11570 1 1.0 0.0 0.0 28.2161 4.01421 40.8865 -11571 1 1.0 0.0 0.0 28.2169 5.66974 1.0878 -11572 1 1.0 0.0 0.0 28.2474 5.57594 1.89612 -11573 1 1.0 0.0 0.0 28.1695 5.57647 4.57144 -11574 1 1.0 0.0 0.0 28.2107 5.65302 5.40173 -11575 1 1.0 0.0 0.0 28.23 5.63197 7.43608 -11576 1 1.0 0.0 0.0 28.178 5.651 8.33165 -11577 1 1.0 0.0 0.0 28.1754 5.64852 10.6938 -11578 1 1.0 0.0 0.0 28.2636 5.62704 11.5501 -11579 1 1.0 0.0 0.0 28.1898 5.64229 14.1905 -11580 1 1.0 0.0 0.0 28.2003 5.63804 14.987 -11581 1 1.0 0.0 0.0 28.1553 5.60059 17.3961 -11582 1 1.0 0.0 0.0 28.2655 5.67006 18.1646 -11583 1 1.0 0.0 0.0 28.2239 5.64278 20.4329 -11584 1 1.0 0.0 0.0 28.2188 5.66673 21.2699 -11585 1 1.0 0.0 0.0 28.222 5.64204 23.8913 -11586 1 1.0 0.0 0.0 28.2094 5.63652 24.7588 -11587 1 1.0 0.0 0.0 28.2478 5.63663 27.0588 -11588 1 1.0 0.0 0.0 28.1699 5.65 27.8773 -11589 1 1.0 0.0 0.0 28.2206 5.69027 30.1917 -11590 1 1.0 0.0 0.0 28.2006 5.58639 30.9687 -11591 1 1.0 0.0 0.0 28.1908 5.66781 33.4482 -11592 1 1.0 0.0 0.0 28.2137 5.62383 34.2213 -11593 1 1.0 0.0 0.0 28.2359 5.6527 36.5257 -11594 1 1.0 0.0 0.0 28.1722 5.63187 37.3332 -11595 1 1.0 0.0 0.0 28.1496 5.61141 39.8276 -11596 1 1.0 0.0 0.0 28.3019 5.63676 40.6262 -11597 1 1.0 0.0 0.0 28.2674 7.23957 1.28221 -11598 1 1.0 0.0 0.0 28.1916 7.27857 2.08072 -11599 1 1.0 0.0 0.0 28.2305 7.29595 4.46494 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0.0 0.0 28.2263 7.2423 40.7831 -11623 1 1.0 0.0 0.0 28.1563 8.91983 1.2735 -11624 1 1.0 0.0 0.0 28.2525 8.84789 2.05743 -11625 1 1.0 0.0 0.0 28.1714 8.88924 4.37262 -11626 1 1.0 0.0 0.0 28.2711 8.84246 5.23442 -11627 1 1.0 0.0 0.0 28.221 8.89223 7.53017 -11628 1 1.0 0.0 0.0 28.1679 8.82244 8.35465 -11629 1 1.0 0.0 0.0 28.2078 8.86372 10.7278 -11630 1 1.0 0.0 0.0 28.2565 8.86585 11.5606 -11631 1 1.0 0.0 0.0 28.1784 8.84525 14.1436 -11632 1 1.0 0.0 0.0 28.2507 8.87833 14.9315 -11633 1 1.0 0.0 0.0 28.1748 8.8638 17.321 -11634 1 1.0 0.0 0.0 28.2616 8.87285 18.1032 -11635 1 1.0 0.0 0.0 28.2041 8.92162 20.4965 -11636 1 1.0 0.0 0.0 28.2011 8.79251 21.2744 -11637 1 1.0 0.0 0.0 28.1394 8.82429 23.8205 -11638 1 1.0 0.0 0.0 28.273 8.87584 24.6171 -11639 1 1.0 0.0 0.0 28.2111 8.84087 27.0512 -11640 1 1.0 0.0 0.0 28.1855 8.88378 27.9593 -11641 1 1.0 0.0 0.0 28.2384 8.857 30.0527 -11642 1 1.0 0.0 0.0 28.1912 8.89428 30.8735 -11643 1 1.0 0.0 0.0 28.2333 8.87998 33.3988 -11644 1 1.0 0.0 0.0 28.1947 8.88985 34.2689 -11645 1 1.0 0.0 0.0 28.2313 8.87126 36.7675 -11646 1 1.0 0.0 0.0 28.1714 8.84689 37.5319 -11647 1 1.0 0.0 0.0 28.1581 8.8719 39.7841 -11648 1 1.0 0.0 0.0 28.2539 8.83096 40.5652 -11649 1 1.0 0.0 0.0 28.225 10.5132 1.02267 -11650 1 1.0 0.0 0.0 28.1736 10.4666 1.84601 -11651 1 1.0 0.0 0.0 28.2152 10.4595 4.38011 -11652 1 1.0 0.0 0.0 28.2088 10.4724 5.31006 -11653 1 1.0 0.0 0.0 28.1999 10.444 7.71595 -11654 1 1.0 0.0 0.0 28.2046 10.5296 8.5165 -11655 1 1.0 0.0 0.0 28.278 10.5207 10.9308 -11656 1 1.0 0.0 0.0 28.1725 10.4536 11.7667 -11657 1 1.0 0.0 0.0 28.2577 10.4972 14.1813 -11658 1 1.0 0.0 0.0 28.194 10.4439 14.9676 -11659 1 1.0 0.0 0.0 28.166 10.433 17.2438 -11660 1 1.0 0.0 0.0 28.2558 10.5439 18.0236 -11661 1 1.0 0.0 0.0 28.2302 10.4842 20.3215 -11662 1 1.0 0.0 0.0 28.211 10.5265 21.1889 -11663 1 1.0 0.0 0.0 28.269 10.4989 23.8129 -11664 1 1.0 0.0 0.0 28.1766 10.4558 24.5878 -11665 1 1.0 0.0 0.0 28.1991 10.4781 26.8562 -11666 1 1.0 0.0 0.0 28.2525 10.4551 27.7322 -11667 1 1.0 0.0 0.0 28.167 10.4588 30.3523 -11668 1 1.0 0.0 0.0 28.2003 10.4973 31.1965 -11669 1 1.0 0.0 0.0 28.1824 10.4638 33.4257 -11670 1 1.0 0.0 0.0 28.1943 10.5066 34.2717 -11671 1 1.0 0.0 0.0 28.2015 10.4318 36.5709 -11672 1 1.0 0.0 0.0 28.2328 10.5411 37.3801 -11673 1 1.0 0.0 0.0 28.1665 10.4104 39.7719 -11674 1 1.0 0.0 0.0 28.2801 10.5957 40.5775 -11675 1 1.0 0.0 0.0 28.18 12.0603 1.27227 -11676 1 1.0 0.0 0.0 28.2197 12.0995 2.1078 -11677 1 1.0 0.0 0.0 28.2045 12.079 4.43185 -11678 1 1.0 0.0 0.0 28.2294 12.0834 5.23993 -11679 1 1.0 0.0 0.0 28.1892 12.1239 7.72611 -11680 1 1.0 0.0 0.0 28.2195 12.1002 8.54882 -11681 1 1.0 0.0 0.0 28.2083 12.1094 10.6404 -11682 1 1.0 0.0 0.0 28.1781 12.1245 11.5563 -11683 1 1.0 0.0 0.0 28.2278 12.0802 14.1508 -11684 1 1.0 0.0 0.0 28.1955 12.1068 14.9098 -11685 1 1.0 0.0 0.0 28.2517 12.0442 17.4672 -11686 1 1.0 0.0 0.0 28.2231 12.1219 18.2816 -11687 1 1.0 0.0 0.0 28.1927 12.0649 20.6873 -11688 1 1.0 0.0 0.0 28.215 12.0875 21.5542 -11689 1 1.0 0.0 0.0 28.1985 12.1628 23.8327 -11690 1 1.0 0.0 0.0 28.2202 12.0575 24.6453 -11691 1 1.0 0.0 0.0 28.2576 12.0517 26.9886 -11692 1 1.0 0.0 0.0 28.1563 12.1404 27.8676 -11693 1 1.0 0.0 0.0 28.205 12.0637 30.059 -11694 1 1.0 0.0 0.0 28.1968 12.1001 30.9234 -11695 1 1.0 0.0 0.0 28.2107 12.0414 33.3601 -11696 1 1.0 0.0 0.0 28.2038 12.1552 34.1799 -11697 1 1.0 0.0 0.0 28.2246 12.0441 36.7865 -11698 1 1.0 0.0 0.0 28.2188 12.1132 37.58 -11699 1 1.0 0.0 0.0 28.2338 12.0758 40.0793 -11700 1 1.0 0.0 0.0 28.2302 12.1102 41.0247 -11701 1 1.0 0.0 0.0 28.195 13.7193 1.13307 -11702 1 1.0 0.0 0.0 28.2242 13.6798 1.99327 -11703 1 1.0 0.0 0.0 28.2251 13.7781 4.5566 -11704 1 1.0 0.0 0.0 28.1957 13.6836 5.36941 -11705 1 1.0 0.0 0.0 28.2309 13.7083 7.55928 -11706 1 1.0 0.0 0.0 28.2141 13.6983 8.39453 -11707 1 1.0 0.0 0.0 28.1786 13.7307 11.0608 -11708 1 1.0 0.0 0.0 28.2213 13.6997 12.0299 -11709 1 1.0 0.0 0.0 28.2061 13.6944 14.0436 -11710 1 1.0 0.0 0.0 28.2253 13.7074 14.856 -11711 1 1.0 0.0 0.0 28.203 13.6827 17.1983 -11712 1 1.0 0.0 0.0 28.2806 13.6863 18.0091 -11713 1 1.0 0.0 0.0 28.2591 13.7279 20.5309 -11714 1 1.0 0.0 0.0 28.1592 13.6694 21.3074 -11715 1 1.0 0.0 0.0 28.221 13.6888 23.5094 -11716 1 1.0 0.0 0.0 28.1781 13.7169 24.4019 -11717 1 1.0 0.0 0.0 28.1627 13.7519 27.1824 -11718 1 1.0 0.0 0.0 28.2111 13.6947 28.0504 -11719 1 1.0 0.0 0.0 28.1655 13.7135 30.3098 -11720 1 1.0 0.0 0.0 28.223 13.7144 31.1435 -11721 1 1.0 0.0 0.0 28.2366 13.6897 33.6369 -11722 1 1.0 0.0 0.0 28.1866 13.7051 34.4743 -11723 1 1.0 0.0 0.0 28.2056 13.7456 36.6471 -11724 1 1.0 0.0 0.0 28.2288 13.6331 37.4382 -11725 1 1.0 0.0 0.0 28.2247 13.6834 39.6866 -11726 1 1.0 0.0 0.0 28.2213 13.6769 40.5702 -11727 1 1.0 0.0 0.0 28.2352 15.4054 1.34307 -11728 1 1.0 0.0 0.0 28.209 15.2507 2.18053 -11729 1 1.0 0.0 0.0 28.2133 15.3334 4.14694 -11730 1 1.0 0.0 0.0 28.2628 15.3042 5.05558 -11731 1 1.0 0.0 0.0 28.2423 15.3816 7.78423 -11732 1 1.0 0.0 0.0 28.1856 15.3145 8.6264 -11733 1 1.0 0.0 0.0 28.2245 15.2878 10.5469 -11734 1 1.0 0.0 0.0 28.1619 15.3485 11.5287 -11735 1 1.0 0.0 0.0 28.2161 15.3258 14.0292 -11736 1 1.0 0.0 0.0 28.2079 15.3209 14.8994 -11737 1 1.0 0.0 0.0 28.293 15.2799 17.3732 -11738 1 1.0 0.0 0.0 28.1553 15.317 18.1612 -11739 1 1.0 0.0 0.0 28.2304 15.2941 20.4348 -11740 1 1.0 0.0 0.0 28.1831 15.3515 21.2864 -11741 1 1.0 0.0 0.0 28.2374 15.2217 23.9153 -11742 1 1.0 0.0 0.0 28.1798 15.3344 24.7056 -11743 1 1.0 0.0 0.0 28.2681 15.3018 26.6823 -11744 1 1.0 0.0 0.0 28.1765 15.3017 27.6248 -11745 1 1.0 0.0 0.0 28.2029 15.3044 30.0326 -11746 1 1.0 0.0 0.0 28.1653 15.3605 30.875 -11747 1 1.0 0.0 0.0 28.2014 15.3352 33.3479 -11748 1 1.0 0.0 0.0 28.208 15.2294 34.1579 -11749 1 1.0 0.0 0.0 28.192 15.2832 36.5085 -11750 1 1.0 0.0 0.0 28.2442 15.395 37.3617 -11751 1 1.0 0.0 0.0 28.2048 15.2894 40.0059 -11752 1 1.0 0.0 0.0 28.2242 15.3143 40.8525 -11753 1 1.0 0.0 0.0 28.2129 16.9911 0.990318 -11754 1 1.0 0.0 0.0 28.2419 16.8624 1.85168 -11755 1 1.0 0.0 0.0 28.2695 16.9092 4.57347 -11756 1 1.0 0.0 0.0 28.2179 16.9418 5.48833 -11757 1 1.0 0.0 0.0 28.2303 16.9187 7.33793 -11758 1 1.0 0.0 0.0 28.2127 16.9485 8.27623 -11759 1 1.0 0.0 0.0 28.1701 16.9271 11.039 -11760 1 1.0 0.0 0.0 28.2208 16.9406 11.9794 -11761 1 1.0 0.0 0.0 28.2209 16.9021 14.0115 -11762 1 1.0 0.0 0.0 28.2118 16.939 14.9716 -11763 1 1.0 0.0 0.0 28.1902 16.8924 17.2299 -11764 1 1.0 0.0 0.0 28.2495 16.959 18.0225 -11765 1 1.0 0.0 0.0 28.2548 16.8996 20.6446 -11766 1 1.0 0.0 0.0 28.1695 16.9416 21.4777 -11767 1 1.0 0.0 0.0 28.1416 16.9637 23.8674 -11768 1 1.0 0.0 0.0 28.2564 16.8924 24.6691 -11769 1 1.0 0.0 0.0 28.2669 16.8745 27.0939 -11770 1 1.0 0.0 0.0 28.196 16.9434 27.9308 -11771 1 1.0 0.0 0.0 28.2095 16.9173 30.3925 -11772 1 1.0 0.0 0.0 28.1923 16.9306 31.2363 -11773 1 1.0 0.0 0.0 28.2001 16.8981 33.4927 -11774 1 1.0 0.0 0.0 28.2262 16.9282 34.2885 -11775 1 1.0 0.0 0.0 28.265 16.9499 36.8336 -11776 1 1.0 0.0 0.0 28.2228 16.9282 37.7702 -11777 1 1.0 0.0 0.0 28.1633 16.9286 39.7784 -11778 1 1.0 0.0 0.0 28.2992 16.944 40.6297 -11779 1 1.0 0.0 0.0 28.2243 18.577 1.29708 -11780 1 1.0 0.0 0.0 28.1931 18.523 2.1527 -11781 1 1.0 0.0 0.0 28.2072 18.5391 4.30134 -11782 1 1.0 0.0 0.0 28.2231 18.5302 5.16159 -11783 1 1.0 0.0 0.0 28.2445 18.4944 7.82501 -11784 1 1.0 0.0 0.0 28.1895 18.5656 8.70706 -11785 1 1.0 0.0 0.0 28.2217 18.545 10.5523 -11786 1 1.0 0.0 0.0 28.1964 18.5351 11.5279 -11787 1 1.0 0.0 0.0 28.2239 18.4859 13.999 -11788 1 1.0 0.0 0.0 28.2142 18.587 14.8076 -11789 1 1.0 0.0 0.0 28.2512 18.5063 17.4725 -11790 1 1.0 0.0 0.0 28.1886 18.5282 18.3042 -11791 1 1.0 0.0 0.0 28.1981 18.4996 20.3786 -11792 1 1.0 0.0 0.0 28.2209 18.5253 21.2239 -11793 1 1.0 0.0 0.0 28.1879 18.5458 23.6103 -11794 1 1.0 0.0 0.0 28.2191 18.5561 24.4602 -11795 1 1.0 0.0 0.0 28.1904 18.5897 27.0082 -11796 1 1.0 0.0 0.0 28.2343 18.4951 27.8105 -11797 1 1.0 0.0 0.0 28.2449 18.5565 30.1532 -11798 1 1.0 0.0 0.0 28.1956 18.4734 30.9297 -11799 1 1.0 0.0 0.0 28.195 18.5318 33.3748 -11800 1 1.0 0.0 0.0 28.196 18.5435 34.1861 -11801 1 1.0 0.0 0.0 28.2105 18.5469 36.4098 -11802 1 1.0 0.0 0.0 28.2063 18.4856 37.3172 -11803 1 1.0 0.0 0.0 28.2049 18.5916 40.0461 -11804 1 1.0 0.0 0.0 28.2322 18.5459 40.9907 -11805 1 1.0 0.0 0.0 28.216 20.154 0.966451 -11806 1 1.0 0.0 0.0 28.1999 20.188 1.85801 -11807 1 1.0 0.0 0.0 28.2371 20.1668 4.52408 -11808 1 1.0 0.0 0.0 28.2075 20.1377 5.372 -11809 1 1.0 0.0 0.0 28.2146 20.1605 7.52207 -11810 1 1.0 0.0 0.0 28.2156 20.1421 8.35054 -11811 1 1.0 0.0 0.0 28.2189 20.1505 11.0754 -11812 1 1.0 0.0 0.0 28.1961 20.1201 12.0491 -11813 1 1.0 0.0 0.0 28.1986 20.1272 14.2415 -11814 1 1.0 0.0 0.0 28.2288 20.1603 15.077 -11815 1 1.0 0.0 0.0 28.2188 20.1945 17.262 -11816 1 1.0 0.0 0.0 28.186 20.0973 18.0609 -11817 1 1.0 0.0 0.0 28.149 20.08 20.6272 -11818 1 1.0 0.0 0.0 28.2368 20.1945 21.3921 -11819 1 1.0 0.0 0.0 28.1896 20.146 23.8731 -11820 1 1.0 0.0 0.0 28.2355 20.1371 24.7171 -11821 1 1.0 0.0 0.0 28.2209 20.2119 27.0025 -11822 1 1.0 0.0 0.0 28.1812 20.1024 27.8279 -11823 1 1.0 0.0 0.0 28.1917 20.0992 30.1483 -11824 1 1.0 0.0 0.0 28.2229 20.2246 30.9557 -11825 1 1.0 0.0 0.0 28.254 20.1406 33.5249 -11826 1 1.0 0.0 0.0 28.1815 20.1479 34.3216 -11827 1 1.0 0.0 0.0 28.1959 20.134 36.7779 -11828 1 1.0 0.0 0.0 28.2156 20.1365 37.6014 -11829 1 1.0 0.0 0.0 28.2093 20.1369 39.4945 -11830 1 1.0 0.0 0.0 28.2238 20.1771 40.5318 -11831 1 1.0 0.0 0.0 28.1878 21.7124 1.37736 -11832 1 1.0 0.0 0.0 28.2177 21.7631 2.26872 -11833 1 1.0 0.0 0.0 28.1872 21.7786 4.23208 -11834 1 1.0 0.0 0.0 28.2713 21.7878 5.09607 -11835 1 1.0 0.0 0.0 28.2136 21.7736 7.78392 -11836 1 1.0 0.0 0.0 28.2232 21.7493 8.65118 -11837 1 1.0 0.0 0.0 28.2234 21.7733 10.6697 -11838 1 1.0 0.0 0.0 28.2033 21.6698 11.5183 -11839 1 1.0 0.0 0.0 28.19 21.747 14.0102 -11840 1 1.0 0.0 0.0 28.1943 21.772 14.8072 -11841 1 1.0 0.0 0.0 28.2175 21.7317 17.262 -11842 1 1.0 0.0 0.0 28.1978 21.8311 18.0517 -11843 1 1.0 0.0 0.0 28.302 21.7556 20.6662 -11844 1 1.0 0.0 0.0 28.1834 21.793 21.4539 -11845 1 1.0 0.0 0.0 28.2631 21.7685 23.6501 -11846 1 1.0 0.0 0.0 28.1293 21.7299 24.4495 -11847 1 1.0 0.0 0.0 28.2077 21.7942 26.9226 -11848 1 1.0 0.0 0.0 28.2038 21.7468 27.8233 -11849 1 1.0 0.0 0.0 28.212 21.6971 30.3426 -11850 1 1.0 0.0 0.0 28.206 21.8067 31.1545 -11851 1 1.0 0.0 0.0 28.1464 21.7494 33.4264 -11852 1 1.0 0.0 0.0 28.2961 21.7626 34.2316 -11853 1 1.0 0.0 0.0 28.2239 21.7984 36.6238 -11854 1 1.0 0.0 0.0 28.2039 21.737 37.4502 -11855 1 1.0 0.0 0.0 28.2076 21.7347 40.0642 -11856 1 1.0 0.0 0.0 28.2015 21.7404 41.0473 -11857 1 1.0 0.0 0.0 28.2389 23.4019 1.17357 -11858 1 1.0 0.0 0.0 28.1712 23.3038 1.97225 -11859 1 1.0 0.0 0.0 28.1863 23.3611 4.5915 -11860 1 1.0 0.0 0.0 28.2402 23.3613 5.46462 -11861 1 1.0 0.0 0.0 28.228 23.3729 7.41579 -11862 1 1.0 0.0 0.0 28.2013 23.3658 8.30545 -11863 1 1.0 0.0 0.0 28.2299 23.3806 10.9027 -11864 1 1.0 0.0 0.0 28.1961 23.3955 11.6963 -11865 1 1.0 0.0 0.0 28.2464 23.3893 14.2269 -11866 1 1.0 0.0 0.0 28.1861 23.3934 15.0457 -11867 1 1.0 0.0 0.0 28.2194 23.4255 17.5374 -11868 1 1.0 0.0 0.0 28.1836 23.3635 18.4523 -11869 1 1.0 0.0 0.0 28.1764 23.3976 20.5124 -11870 1 1.0 0.0 0.0 28.26 23.3513 21.3055 -11871 1 1.0 0.0 0.0 28.1992 23.3073 23.683 -11872 1 1.0 0.0 0.0 28.2504 23.4598 24.4808 -11873 1 1.0 0.0 0.0 28.2612 23.4616 27.1366 -11874 1 1.0 0.0 0.0 28.1825 23.3579 28.0005 -11875 1 1.0 0.0 0.0 28.237 23.4041 30.1833 -11876 1 1.0 0.0 0.0 28.171 23.3546 30.9759 -11877 1 1.0 0.0 0.0 28.221 23.41 33.591 -11878 1 1.0 0.0 0.0 28.2504 23.3603 34.4449 -11879 1 1.0 0.0 0.0 28.2042 23.3775 36.7417 -11880 1 1.0 0.0 0.0 28.2095 23.3581 37.5625 -11881 1 1.0 0.0 0.0 28.1713 23.4106 39.7652 -11882 1 1.0 0.0 0.0 28.2494 23.2765 40.5641 -11883 1 1.0 0.0 0.0 28.1253 25.0603 1.33784 -11884 1 1.0 0.0 0.0 28.2262 24.9277 2.1359 -11885 1 1.0 0.0 0.0 28.1664 24.9938 4.26656 -11886 1 1.0 0.0 0.0 28.2872 24.9518 5.10575 -11887 1 1.0 0.0 0.0 28.2119 24.9578 7.80549 -11888 1 1.0 0.0 0.0 28.1888 24.9875 8.643 -11889 1 1.0 0.0 0.0 28.2317 25.0205 11.0207 -11890 1 1.0 0.0 0.0 28.1797 24.9806 11.829 -11891 1 1.0 0.0 0.0 28.2049 24.9804 13.8974 -11892 1 1.0 0.0 0.0 28.1862 25.0092 14.7428 -11893 1 1.0 0.0 0.0 28.2458 25.0411 17.1391 -11894 1 1.0 0.0 0.0 28.0946 24.876 17.9707 -11895 1 1.0 0.0 0.0 28.2028 24.959 20.5249 -11896 1 1.0 0.0 0.0 28.2015 25.0002 21.3133 -11897 1 1.0 0.0 0.0 28.2009 25.0003 23.9266 -11898 1 1.0 0.0 0.0 28.2216 25.0099 24.7782 -11899 1 1.0 0.0 0.0 28.214 25.0236 26.6203 -11900 1 1.0 0.0 0.0 28.2326 24.9652 27.6128 -11901 1 1.0 0.0 0.0 28.1568 25.0742 30.2672 -11902 1 1.0 0.0 0.0 28.2505 24.9207 31.055 -11903 1 1.0 0.0 0.0 28.2255 25.0165 33.331 -11904 1 1.0 0.0 0.0 28.1658 24.9406 34.1472 -11905 1 1.0 0.0 0.0 28.2145 25.0017 36.6164 -11906 1 1.0 0.0 0.0 28.1827 24.9698 37.4065 -11907 1 1.0 0.0 0.0 28.2294 24.9728 39.91 -11908 1 1.0 0.0 0.0 28.191 25.0016 40.7045 -11909 1 1.0 0.0 0.0 28.2286 26.6504 1.01606 -11910 1 1.0 0.0 0.0 28.1588 26.5888 1.85634 -11911 1 1.0 0.0 0.0 28.2466 26.5999 4.56682 -11912 1 1.0 0.0 0.0 28.2028 26.5682 5.4048 -11913 1 1.0 0.0 0.0 28.1605 26.6245 7.5188 -11914 1 1.0 0.0 0.0 28.2572 26.5642 8.35039 -11915 1 1.0 0.0 0.0 28.1861 26.6603 10.8886 -11916 1 1.0 0.0 0.0 28.2389 26.5501 11.6965 -11917 1 1.0 0.0 0.0 28.1558 26.577 14.2249 -11918 1 1.0 0.0 0.0 28.2154 26.6014 15.0556 -11919 1 1.0 0.0 0.0 28.132 26.5513 17.3556 -11920 1 1.0 0.0 0.0 28.2831 26.6185 18.1326 -11921 1 1.0 0.0 0.0 28.2325 26.6068 20.5943 -11922 1 1.0 0.0 0.0 28.1829 26.5996 21.3981 -11923 1 1.0 0.0 0.0 28.2626 26.6135 23.6201 -11924 1 1.0 0.0 0.0 28.1413 26.5809 24.4856 -11925 1 1.0 0.0 0.0 28.2221 26.5743 27.1685 -11926 1 1.0 0.0 0.0 28.2096 26.5961 28.1407 -11927 1 1.0 0.0 0.0 28.2337 26.6064 30.0317 -11928 1 1.0 0.0 0.0 28.1701 26.5967 30.89 -11929 1 1.0 0.0 0.0 28.1915 26.5833 33.4479 -11930 1 1.0 0.0 0.0 28.2207 26.6102 34.2951 -11931 1 1.0 0.0 0.0 28.2342 26.5692 36.7044 -11932 1 1.0 0.0 0.0 28.1954 26.6372 37.4838 -11933 1 1.0 0.0 0.0 28.2607 26.668 40.0462 -11934 1 1.0 0.0 0.0 28.1703 26.5865 40.8937 -11935 1 1.0 0.0 0.0 28.1708 28.2862 1.38499 -11936 1 1.0 0.0 0.0 28.2165 28.2061 2.27753 -11937 1 1.0 0.0 0.0 28.1718 28.277 4.39398 -11938 1 1.0 0.0 0.0 28.2564 28.1769 5.15106 -11939 1 1.0 0.0 0.0 28.1735 28.2384 7.79792 -11940 1 1.0 0.0 0.0 28.2474 28.1805 8.61879 -11941 1 1.0 0.0 0.0 28.1961 28.2177 10.7255 -11942 1 1.0 0.0 0.0 28.2137 28.26 11.5826 -11943 1 1.0 0.0 0.0 28.2287 28.2489 14.0144 -11944 1 1.0 0.0 0.0 28.2002 28.1612 14.8456 -11945 1 1.0 0.0 0.0 28.2124 28.2125 17.3989 -11946 1 1.0 0.0 0.0 28.2131 28.2326 18.1924 -11947 1 1.0 0.0 0.0 28.1934 28.1938 20.4402 -11948 1 1.0 0.0 0.0 28.2043 28.2059 21.2804 -11949 1 1.0 0.0 0.0 28.1597 28.2298 23.8968 -11950 1 1.0 0.0 0.0 28.2564 28.1935 24.7488 -11951 1 1.0 0.0 0.0 28.2036 28.19 26.7458 -11952 1 1.0 0.0 0.0 28.2277 28.1622 27.6429 -11953 1 1.0 0.0 0.0 28.2265 28.1535 30.2796 -11954 1 1.0 0.0 0.0 28.2148 28.2605 31.1001 -11955 1 1.0 0.0 0.0 28.3098 28.2451 33.4969 -11956 1 1.0 0.0 0.0 28.1542 28.1731 34.3433 -11957 1 1.0 0.0 0.0 28.2964 28.2094 36.7401 -11958 1 1.0 0.0 0.0 28.1393 28.1961 37.529 -11959 1 1.0 0.0 0.0 28.1872 28.2278 39.6601 -11960 1 1.0 0.0 0.0 28.259 28.2149 40.5639 -11961 1 1.0 0.0 0.0 28.2371 29.8234 0.899323 -11962 1 1.0 0.0 0.0 28.1366 29.8442 1.82719 -11963 1 1.0 0.0 0.0 28.223 29.8361 4.19638 -11964 1 1.0 0.0 0.0 28.2319 29.9214 5.07361 -11965 1 1.0 0.0 0.0 28.2522 29.8322 7.5116 -11966 1 1.0 0.0 0.0 28.132 29.7994 8.3468 -11967 1 1.0 0.0 0.0 28.221 29.8472 11.0432 -11968 1 1.0 0.0 0.0 28.2118 29.8432 11.9831 -11969 1 1.0 0.0 0.0 28.2437 29.8133 14.0806 -11970 1 1.0 0.0 0.0 28.1917 29.8479 14.8774 -11971 1 1.0 0.0 0.0 28.2538 29.7859 17.1791 -11972 1 1.0 0.0 0.0 28.1555 29.8843 17.9823 -11973 1 1.0 0.0 0.0 28.269 29.8127 20.6236 -11974 1 1.0 0.0 0.0 28.1781 29.8231 21.4064 -11975 1 1.0 0.0 0.0 28.2164 29.8072 23.5721 -11976 1 1.0 0.0 0.0 28.2223 29.8033 24.431 -11977 1 1.0 0.0 0.0 28.2005 29.7766 27.106 -11978 1 1.0 0.0 0.0 28.2265 29.8185 27.9486 -11979 1 1.0 0.0 0.0 28.2012 29.7825 30.1988 -11980 1 1.0 0.0 0.0 28.2145 29.8585 31.0546 -11981 1 1.0 0.0 0.0 28.1845 29.8387 33.3348 -11982 1 1.0 0.0 0.0 28.2848 29.8267 34.1606 -11983 1 1.0 0.0 0.0 28.186 29.8009 36.6608 -11984 1 1.0 0.0 0.0 28.2556 29.8826 37.4417 -11985 1 1.0 0.0 0.0 28.2102 29.7741 40.0232 -11986 1 1.0 0.0 0.0 28.2021 29.8339 40.8631 -11987 1 1.0 0.0 0.0 28.1336 31.3809 1.41844 -11988 1 1.0 0.0 0.0 28.2107 31.4312 2.28291 -11989 1 1.0 0.0 0.0 28.1772 31.4528 4.6154 -11990 1 1.0 0.0 0.0 28.2225 31.4422 5.63714 -11991 1 1.0 0.0 0.0 28.1849 31.3979 7.71298 -11992 1 1.0 0.0 0.0 28.2235 31.4878 8.50235 -11993 1 1.0 0.0 0.0 28.2032 31.436 10.5408 -11994 1 1.0 0.0 0.0 28.2328 31.4472 11.5181 -11995 1 1.0 0.0 0.0 28.1996 31.4285 14.1977 -11996 1 1.0 0.0 0.0 28.2363 31.4329 14.9957 -11997 1 1.0 0.0 0.0 28.179 31.3847 17.5072 -11998 1 1.0 0.0 0.0 28.2105 31.4644 18.3469 -11999 1 1.0 0.0 0.0 28.2102 31.4702 20.5569 -12000 1 1.0 0.0 0.0 28.2232 31.4024 21.3502 -12001 1 1.0 0.0 0.0 28.2286 31.352 23.8921 -12002 1 1.0 0.0 0.0 28.2335 31.4674 24.7033 -12003 1 1.0 0.0 0.0 28.2006 31.4827 27.0246 -12004 1 1.0 0.0 0.0 28.2482 31.377 27.8066 -12005 1 1.0 0.0 0.0 28.1584 31.4522 30.2909 -12006 1 1.0 0.0 0.0 28.2646 31.4217 31.096 -12007 1 1.0 0.0 0.0 28.2563 31.4682 33.5762 -12008 1 1.0 0.0 0.0 28.2257 31.4324 34.4227 -12009 1 1.0 0.0 0.0 28.1943 31.4649 36.8464 -12010 1 1.0 0.0 0.0 28.2244 31.4403 37.7091 -12011 1 1.0 0.0 0.0 28.2307 31.4591 39.867 -12012 1 1.0 0.0 0.0 28.1889 31.3958 40.6489 -12013 1 1.0 0.0 0.0 28.2425 33.0926 1.10224 -12014 1 1.0 0.0 0.0 28.1725 32.9796 1.90518 -12015 1 1.0 0.0 0.0 28.2154 33.0491 4.09202 -12016 1 1.0 0.0 0.0 28.2429 32.9964 5.08719 -12017 1 1.0 0.0 0.0 28.1967 33.1193 7.7951 -12018 1 1.0 0.0 0.0 28.223 33.0047 8.63445 -12019 1 1.0 0.0 0.0 28.2129 33.0405 11.0444 -12020 1 1.0 0.0 0.0 28.2107 33.0547 12.0262 -12021 1 1.0 0.0 0.0 28.2288 33.0773 14.1505 -12022 1 1.0 0.0 0.0 28.1896 33.0178 14.9754 -12023 1 1.0 0.0 0.0 28.2646 33.1195 17.4024 -12024 1 1.0 0.0 0.0 28.1891 32.9905 18.1882 -12025 1 1.0 0.0 0.0 28.1869 33.0481 20.5206 -12026 1 1.0 0.0 0.0 28.2275 33.0591 21.3511 -12027 1 1.0 0.0 0.0 28.2161 33.0739 23.7447 -12028 1 1.0 0.0 0.0 28.2077 33.0225 24.5459 -12029 1 1.0 0.0 0.0 28.2066 33.0523 26.9266 -12030 1 1.0 0.0 0.0 28.1962 33.0706 27.7351 -12031 1 1.0 0.0 0.0 28.2236 33.0724 29.9977 -12032 1 1.0 0.0 0.0 28.148 33.0484 30.8943 -12033 1 1.0 0.0 0.0 28.2174 33.0452 33.2221 -12034 1 1.0 0.0 0.0 28.2373 33.0238 34.1138 -12035 1 1.0 0.0 0.0 28.2237 33.0326 36.4665 -12036 1 1.0 0.0 0.0 28.266 33.022 37.3019 -12037 1 1.0 0.0 0.0 28.1489 33.0134 39.8438 -12038 1 1.0 0.0 0.0 28.2993 33.1088 40.6241 -12039 1 1.0 0.0 0.0 28.1889 34.6639 1.19114 -12040 1 1.0 0.0 0.0 28.2612 34.6651 1.96769 -12041 1 1.0 0.0 0.0 28.2156 34.596 4.57827 -12042 1 1.0 0.0 0.0 28.1976 34.6652 5.49426 -12043 1 1.0 0.0 0.0 28.208 34.6615 7.43141 -12044 1 1.0 0.0 0.0 28.2359 34.6549 8.29523 -12045 1 1.0 0.0 0.0 28.2218 34.6622 10.6094 -12046 1 1.0 0.0 0.0 28.2404 34.6785 11.5369 -12047 1 1.0 0.0 0.0 28.2298 34.6491 14.0219 -12048 1 1.0 0.0 0.0 28.2082 34.644 14.8955 -12049 1 1.0 0.0 0.0 28.2041 34.6327 17.1883 -12050 1 1.0 0.0 0.0 28.2689 34.6839 18.0179 -12051 1 1.0 0.0 0.0 28.2685 34.6399 20.6264 -12052 1 1.0 0.0 0.0 28.2004 34.6658 21.4279 -12053 1 1.0 0.0 0.0 28.1752 34.6613 23.6404 -12054 1 1.0 0.0 0.0 28.2799 34.7281 24.4695 -12055 1 1.0 0.0 0.0 28.174 34.6835 27.1412 -12056 1 1.0 0.0 0.0 28.1952 34.6495 27.9762 -12057 1 1.0 0.0 0.0 28.1906 34.6213 30.3576 -12058 1 1.0 0.0 0.0 28.2077 34.6697 31.2047 -12059 1 1.0 0.0 0.0 28.2247 34.5947 33.538 -12060 1 1.0 0.0 0.0 28.2181 34.6908 34.3675 -12061 1 1.0 0.0 0.0 28.2292 34.5779 36.7734 -12062 1 1.0 0.0 0.0 28.2215 34.7067 37.5959 -12063 1 1.0 0.0 0.0 28.2397 34.6953 40.0533 -12064 1 1.0 0.0 0.0 28.1849 34.6456 40.9448 -12065 1 1.0 0.0 0.0 28.2465 36.3227 1.31295 -12066 1 1.0 0.0 0.0 28.2128 36.2452 2.11987 -12067 1 1.0 0.0 0.0 28.2394 36.2751 4.40976 -12068 1 1.0 0.0 0.0 28.2018 36.2348 5.22293 -12069 1 1.0 0.0 0.0 28.2429 36.2691 7.77479 -12070 1 1.0 0.0 0.0 28.2054 36.276 8.57173 -12071 1 1.0 0.0 0.0 28.2167 36.3099 11.0554 -12072 1 1.0 0.0 0.0 28.2507 36.2855 12.0107 -12073 1 1.0 0.0 0.0 28.2027 36.2838 14.1606 -12074 1 1.0 0.0 0.0 28.2188 36.2373 14.9526 -12075 1 1.0 0.0 0.0 28.2409 36.2308 17.4572 -12076 1 1.0 0.0 0.0 28.1893 36.2984 18.2666 -12077 1 1.0 0.0 0.0 28.2402 36.2967 20.5649 -12078 1 1.0 0.0 0.0 28.1764 36.2463 21.3494 -12079 1 1.0 0.0 0.0 28.2592 36.2964 23.985 -12080 1 1.0 0.0 0.0 28.2446 36.2912 24.9131 -12081 1 1.0 0.0 0.0 28.2517 36.2736 26.9027 -12082 1 1.0 0.0 0.0 28.1464 36.2512 27.721 -12083 1 1.0 0.0 0.0 28.1623 36.2848 30.1352 -12084 1 1.0 0.0 0.0 28.2723 36.2306 30.9332 -12085 1 1.0 0.0 0.0 28.2119 36.2718 33.4572 -12086 1 1.0 0.0 0.0 28.2229 36.2529 34.3112 -12087 1 1.0 0.0 0.0 28.1642 36.2862 36.7311 -12088 1 1.0 0.0 0.0 28.2584 36.2541 37.5163 -12089 1 1.0 0.0 0.0 28.2341 36.2789 39.7026 -12090 1 1.0 0.0 0.0 28.1948 36.2227 40.5493 -12091 1 1.0 0.0 0.0 28.1851 37.9096 1.03605 -12092 1 1.0 0.0 0.0 28.2708 37.8945 1.89045 -12093 1 1.0 0.0 0.0 28.1954 37.8587 4.29586 -12094 1 1.0 0.0 0.0 28.2779 37.9465 5.14765 -12095 1 1.0 0.0 0.0 28.2296 37.8803 7.46114 -12096 1 1.0 0.0 0.0 28.2223 37.9082 8.33276 -12097 1 1.0 0.0 0.0 28.2347 37.8757 10.4775 -12098 1 1.0 0.0 0.0 28.184 37.9262 11.4878 -12099 1 1.0 0.0 0.0 28.224 37.8609 14.0002 -12100 1 1.0 0.0 0.0 28.2083 37.8934 14.7708 -12101 1 1.0 0.0 0.0 28.2125 37.9276 17.3969 -12102 1 1.0 0.0 0.0 28.2108 37.8525 18.1654 -12103 1 1.0 0.0 0.0 28.1641 37.8812 20.5171 -12104 1 1.0 0.0 0.0 28.2654 37.8895 21.3228 -12105 1 1.0 0.0 0.0 28.2003 37.8814 23.4672 -12106 1 1.0 0.0 0.0 28.2623 37.8633 24.42 -12107 1 1.0 0.0 0.0 28.1758 37.9244 27.0936 -12108 1 1.0 0.0 0.0 28.2289 37.8535 27.9501 -12109 1 1.0 0.0 0.0 28.2012 37.8538 30.0586 -12110 1 1.0 0.0 0.0 28.2322 37.981 30.8782 -12111 1 1.0 0.0 0.0 28.1789 37.9493 33.4415 -12112 1 1.0 0.0 0.0 28.2592 37.8265 34.235 -12113 1 1.0 0.0 0.0 28.2588 37.8998 36.5932 -12114 1 1.0 0.0 0.0 28.176 37.8705 37.4119 -12115 1 1.0 0.0 0.0 28.2229 37.8386 39.82 -12116 1 1.0 0.0 0.0 28.2057 37.948 40.616 -12117 1 1.0 0.0 0.0 28.2006 39.5299 1.33434 -12118 1 1.0 0.0 0.0 28.2362 39.494 2.20034 -12119 1 1.0 0.0 0.0 28.2992 39.5062 4.5679 -12120 1 1.0 0.0 0.0 28.2054 39.5129 5.44045 -12121 1 1.0 0.0 0.0 28.2114 39.4858 7.82782 -12122 1 1.0 0.0 0.0 28.2216 39.5067 8.74491 -12123 1 1.0 0.0 0.0 28.2448 39.4587 11.0481 -12124 1 1.0 0.0 0.0 28.1868 39.4944 12.056 -12125 1 1.0 0.0 0.0 28.1891 39.4549 14.1643 -12126 1 1.0 0.0 0.0 28.202 39.522 14.9429 -12127 1 1.0 0.0 0.0 28.21 39.5046 17.182 -12128 1 1.0 0.0 0.0 28.2547 39.5099 18.0044 -12129 1 1.0 0.0 0.0 28.2255 39.5422 20.7104 -12130 1 1.0 0.0 0.0 28.2326 39.4562 21.5246 -12131 1 1.0 0.0 0.0 28.1898 39.4501 23.9256 -12132 1 1.0 0.0 0.0 28.1863 39.4885 24.7872 -12133 1 1.0 0.0 0.0 28.2226 39.5067 26.7886 -12134 1 1.0 0.0 0.0 28.1598 39.4803 27.6703 -12135 1 1.0 0.0 0.0 28.1831 39.5055 30.4057 -12136 1 1.0 0.0 0.0 28.2113 39.5225 31.3711 -12137 1 1.0 0.0 0.0 28.2452 39.4696 33.2811 -12138 1 1.0 0.0 0.0 28.181 39.5375 34.0883 -12139 1 1.0 0.0 0.0 28.2079 39.4517 36.5797 -12140 1 1.0 0.0 0.0 28.2533 39.5698 37.3945 -12141 1 1.0 0.0 0.0 28.1945 39.5586 40.0345 -12142 1 1.0 0.0 0.0 28.176 39.4895 40.9055 -12143 1 1.0 0.0 0.0 28.2073 41.1253 0.979349 -12144 1 1.0 0.0 0.0 28.2223 41.1184 1.91024 -12145 1 1.0 0.0 0.0 28.2577 41.0892 4.17459 -12146 1 1.0 0.0 0.0 28.2155 41.1154 5.09939 -12147 1 1.0 0.0 0.0 28.2028 41.1177 7.48689 -12148 1 1.0 0.0 0.0 28.2441 41.0891 8.36434 -12149 1 1.0 0.0 0.0 28.2354 41.0824 10.5585 -12150 1 1.0 0.0 0.0 28.224 41.1077 11.5096 -12151 1 1.0 0.0 0.0 28.3024 41.1232 14.1844 -12152 1 1.0 0.0 0.0 28.1691 41.0899 14.9775 -12153 1 1.0 0.0 0.0 28.2253 41.0906 17.4964 -12154 1 1.0 0.0 0.0 28.2007 41.1134 18.3529 -12155 1 1.0 0.0 0.0 28.2558 41.1671 20.4954 -12156 1 1.0 0.0 0.0 28.1842 41.0153 21.2886 -12157 1 1.0 0.0 0.0 28.2254 41.1315 23.7449 -12158 1 1.0 0.0 0.0 28.2022 41.0473 24.5469 -12159 1 1.0 0.0 0.0 28.1633 41.0541 27.1287 -12160 1 1.0 0.0 0.0 28.2333 41.1232 27.9836 -12161 1 1.0 0.0 0.0 28.2084 41.1177 29.9164 -12162 1 1.0 0.0 0.0 28.1837 41.0939 30.8653 -12163 1 1.0 0.0 0.0 28.1974 41.0359 33.5871 -12164 1 1.0 0.0 0.0 28.2348 41.1658 34.4147 -12165 1 1.0 0.0 0.0 28.2117 41.0905 36.8 -12166 1 1.0 0.0 0.0 28.224 41.1319 37.5915 -12167 1 1.0 0.0 0.0 28.2071 41.1299 39.6542 -12168 1 1.0 0.0 0.0 28.2692 41.1085 40.5784 -12169 1 1.0 0.0 0.0 29.8388 0.796814 0.975702 -12170 1 1.0 0.0 0.0 29.7893 0.840246 1.86066 -12171 1 1.0 0.0 0.0 29.8218 0.788959 4.12964 -12172 1 1.0 0.0 0.0 29.8256 0.773601 5.07737 -12173 1 1.0 0.0 0.0 29.8387 0.822391 7.40335 -12174 1 1.0 0.0 0.0 29.8195 0.789607 8.30425 -12175 1 1.0 0.0 0.0 29.8569 0.783114 10.7308 -12176 1 1.0 0.0 0.0 29.7608 0.805828 11.5848 -12177 1 1.0 0.0 0.0 29.8096 0.752682 14.282 -12178 1 1.0 0.0 0.0 29.8636 0.827872 15.1813 -12179 1 1.0 0.0 0.0 29.7907 0.775258 17.3882 -12180 1 1.0 0.0 0.0 29.8307 0.810371 18.1998 -12181 1 1.0 0.0 0.0 29.8268 0.778594 20.6862 -12182 1 1.0 0.0 0.0 29.8277 0.810133 21.4876 -12183 1 1.0 0.0 0.0 29.871 0.821777 23.9171 -12184 1 1.0 0.0 0.0 29.8044 0.837047 24.7625 -12185 1 1.0 0.0 0.0 29.7993 0.781976 27.039 -12186 1 1.0 0.0 0.0 29.8599 0.803603 27.9061 -12187 1 1.0 0.0 0.0 29.8751 0.794382 30.1121 -12188 1 1.0 0.0 0.0 29.7535 0.80461 30.9253 -12189 1 1.0 0.0 0.0 29.8302 0.790765 33.2222 -12190 1 1.0 0.0 0.0 29.8424 0.858586 34.0849 -12191 1 1.0 0.0 0.0 29.7919 0.815469 36.8487 -12192 1 1.0 0.0 0.0 29.8102 0.794412 37.7056 -12193 1 1.0 0.0 0.0 29.8427 0.807304 39.4925 -12194 1 1.0 0.0 0.0 29.7933 0.782711 40.5133 -12195 1 1.0 0.0 0.0 29.7917 2.43124 1.35892 -12196 1 1.0 0.0 0.0 29.8388 2.40163 2.32766 -12197 1 1.0 0.0 0.0 29.8511 2.34433 4.42698 -12198 1 1.0 0.0 0.0 29.8127 2.46545 5.22852 -12199 1 1.0 0.0 0.0 29.8088 2.42716 7.82268 -12200 1 1.0 0.0 0.0 29.8245 2.39831 8.72872 -12201 1 1.0 0.0 0.0 29.8117 2.43469 11.0199 -12202 1 1.0 0.0 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4.05131 5.35854 -12225 1 1.0 0.0 0.0 29.8411 4.04122 7.48663 -12226 1 1.0 0.0 0.0 29.7678 3.95852 8.32616 -12227 1 1.0 0.0 0.0 29.8448 4.03694 10.6227 -12228 1 1.0 0.0 0.0 29.8259 4.01493 11.5301 -12229 1 1.0 0.0 0.0 29.8644 4.01456 14.1324 -12230 1 1.0 0.0 0.0 29.8133 4.02304 14.8952 -12231 1 1.0 0.0 0.0 29.7668 3.98399 17.3654 -12232 1 1.0 0.0 0.0 29.8525 4.08099 18.1372 -12233 1 1.0 0.0 0.0 29.8433 3.99691 20.5322 -12234 1 1.0 0.0 0.0 29.7917 4.08422 21.3162 -12235 1 1.0 0.0 0.0 29.8253 3.99958 23.9386 -12236 1 1.0 0.0 0.0 29.8518 4.00992 24.8553 -12237 1 1.0 0.0 0.0 29.8556 4.05181 27.0981 -12238 1 1.0 0.0 0.0 29.7931 3.98489 27.9259 -12239 1 1.0 0.0 0.0 29.8861 4.04967 30.2438 -12240 1 1.0 0.0 0.0 29.7691 4.02737 31.039 -12241 1 1.0 0.0 0.0 29.8394 4.0475 33.4048 -12242 1 1.0 0.0 0.0 29.8281 3.98258 34.2018 -12243 1 1.0 0.0 0.0 29.8527 3.97742 36.7133 -12244 1 1.0 0.0 0.0 29.838 4.07683 37.4901 -12245 1 1.0 0.0 0.0 29.8635 4.02024 39.5858 -12246 1 1.0 0.0 0.0 29.8348 3.99274 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1.0 0.0 0.0 33.1197 15.2441 17.3003 -13766 1 1.0 0.0 0.0 33.01 15.4034 18.0848 -13767 1 1.0 0.0 0.0 33.0977 15.3162 20.4479 -13768 1 1.0 0.0 0.0 33.0762 15.3067 21.2691 -13769 1 1.0 0.0 0.0 33.1444 15.3298 23.9573 -13770 1 1.0 0.0 0.0 33.0588 15.313 24.8842 -13771 1 1.0 0.0 0.0 33.0886 15.314 27.0729 -13772 1 1.0 0.0 0.0 33.0726 15.2994 27.9393 -13773 1 1.0 0.0 0.0 33.0709 15.2824 30.1993 -13774 1 1.0 0.0 0.0 33.0815 15.3211 30.9919 -13775 1 1.0 0.0 0.0 33.088 15.3258 33.2568 -13776 1 1.0 0.0 0.0 33.1201 15.3035 34.1253 -13777 1 1.0 0.0 0.0 33.0227 15.2879 36.706 -13778 1 1.0 0.0 0.0 33.1065 15.3246 37.5174 -13779 1 1.0 0.0 0.0 33.0678 15.3507 40.0473 -13780 1 1.0 0.0 0.0 33.1037 15.2855 40.8434 -13781 1 1.0 0.0 0.0 33.0212 16.9519 1.36255 -13782 1 1.0 0.0 0.0 33.1164 16.9432 2.22021 -13783 1 1.0 0.0 0.0 33.087 16.9437 4.28455 -13784 1 1.0 0.0 0.0 33.026 16.8516 5.11188 -13785 1 1.0 0.0 0.0 33.0906 16.9283 7.48908 -13786 1 1.0 0.0 0.0 33.1132 16.9228 8.31894 -13787 1 1.0 0.0 0.0 33.0739 16.947 10.7728 -13788 1 1.0 0.0 0.0 33.0588 16.908 11.5643 -13789 1 1.0 0.0 0.0 33.1521 16.9258 14.0893 -13790 1 1.0 0.0 0.0 33.0412 16.9214 14.8859 -13791 1 1.0 0.0 0.0 33.034 16.9085 17.4468 -13792 1 1.0 0.0 0.0 33.1139 16.9433 18.2737 -13793 1 1.0 0.0 0.0 33.1198 16.8901 20.543 -13794 1 1.0 0.0 0.0 33.0702 16.9743 21.3568 -13795 1 1.0 0.0 0.0 33.0538 16.9012 23.4516 -13796 1 1.0 0.0 0.0 33.0744 16.9333 24.4216 -13797 1 1.0 0.0 0.0 33.0816 16.9197 26.8904 -13798 1 1.0 0.0 0.0 33.0522 16.9095 27.7729 -13799 1 1.0 0.0 0.0 33.1256 16.9525 30.3502 -13800 1 1.0 0.0 0.0 33.0581 16.9019 31.2008 -13801 1 1.0 0.0 0.0 33.0683 16.9305 33.6049 -13802 1 1.0 0.0 0.0 33.0978 16.9278 34.4804 -13803 1 1.0 0.0 0.0 33.1362 16.9076 36.617 -13804 1 1.0 0.0 0.0 33.0095 16.9541 37.4194 -13805 1 1.0 0.0 0.0 33.051 16.9932 39.8214 -13806 1 1.0 0.0 0.0 33.1259 16.8194 40.6086 -13807 1 1.0 0.0 0.0 33.1055 18.5392 0.962606 -13808 1 1.0 0.0 0.0 33.0742 18.5329 1.84939 -13809 1 1.0 0.0 0.0 33.0813 18.488 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34.8021 7.30102 1.27056 -14302 1 1.0 0.0 0.0 34.7335 7.2252 2.05569 -14303 1 1.0 0.0 0.0 34.7808 7.24051 4.30591 -14304 1 1.0 0.0 0.0 34.7493 7.30029 5.16417 -14305 1 1.0 0.0 0.0 34.7718 7.26804 7.57143 -14306 1 1.0 0.0 0.0 34.7592 7.22916 8.39073 -14307 1 1.0 0.0 0.0 34.7114 7.26846 11.0001 -14308 1 1.0 0.0 0.0 34.7951 7.25613 11.875 -14309 1 1.0 0.0 0.0 34.7937 7.36502 14.0641 -14310 1 1.0 0.0 0.0 34.724 7.13899 14.8457 -14311 1 1.0 0.0 0.0 34.8007 7.25239 17.3818 -14312 1 1.0 0.0 0.0 34.735 7.26889 18.1647 -14313 1 1.0 0.0 0.0 34.7064 7.22811 20.4438 -14314 1 1.0 0.0 0.0 34.8559 7.30682 21.2418 -14315 1 1.0 0.0 0.0 34.7495 7.29212 23.789 -14316 1 1.0 0.0 0.0 34.7766 7.21088 24.5697 -14317 1 1.0 0.0 0.0 34.7994 7.25146 27.1068 -14318 1 1.0 0.0 0.0 34.7627 7.26008 27.9131 -14319 1 1.0 0.0 0.0 34.8195 7.23251 30.3685 -14320 1 1.0 0.0 0.0 34.7443 7.25851 31.2552 -14321 1 1.0 0.0 0.0 34.7997 7.28236 33.2541 -14322 1 1.0 0.0 0.0 34.7175 7.22131 34.083 -14323 1 1.0 0.0 0.0 34.7453 7.26139 36.6287 -14324 1 1.0 0.0 0.0 34.7852 7.23019 37.4499 -14325 1 1.0 0.0 0.0 34.76 7.21831 39.845 -14326 1 1.0 0.0 0.0 34.7628 7.28534 40.6448 -14327 1 1.0 0.0 0.0 34.7609 8.89027 1.15936 -14328 1 1.0 0.0 0.0 34.7862 8.85327 1.96341 -14329 1 1.0 0.0 0.0 34.7366 8.83453 4.53448 -14330 1 1.0 0.0 0.0 34.7714 8.88237 5.39313 -14331 1 1.0 0.0 0.0 34.7942 8.85791 7.68584 -14332 1 1.0 0.0 0.0 34.7345 8.87337 8.48908 -14333 1 1.0 0.0 0.0 34.7617 8.85497 10.7176 -14334 1 1.0 0.0 0.0 34.7527 8.88403 11.5897 -14335 1 1.0 0.0 0.0 34.7847 8.85513 13.9247 -14336 1 1.0 0.0 0.0 34.7611 8.9102 14.7788 -14337 1 1.0 0.0 0.0 34.7656 8.82074 17.2446 -14338 1 1.0 0.0 0.0 34.7742 8.92398 18.0485 -14339 1 1.0 0.0 0.0 34.7865 8.85039 20.6896 -14340 1 1.0 0.0 0.0 34.757 8.88357 21.5629 -14341 1 1.0 0.0 0.0 34.775 8.85851 23.7192 -14342 1 1.0 0.0 0.0 34.7644 8.86644 24.5218 -14343 1 1.0 0.0 0.0 34.7294 8.85968 26.9212 -14344 1 1.0 0.0 0.0 34.8301 8.8774 27.7303 -14345 1 1.0 0.0 0.0 34.7656 8.87554 30.0341 -14346 1 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34.7815 10.4508 24.6518 -14369 1 1.0 0.0 0.0 34.8257 10.4491 27.0787 -14370 1 1.0 0.0 0.0 34.7117 10.4959 27.8545 -14371 1 1.0 0.0 0.0 34.7565 10.4662 30.3274 -14372 1 1.0 0.0 0.0 34.7679 10.4878 31.1884 -14373 1 1.0 0.0 0.0 34.8048 10.5174 33.4406 -14374 1 1.0 0.0 0.0 34.7337 10.4402 34.2534 -14375 1 1.0 0.0 0.0 34.8133 10.5532 36.8213 -14376 1 1.0 0.0 0.0 34.7697 10.4682 37.6891 -14377 1 1.0 0.0 0.0 34.785 10.4224 39.7733 -14378 1 1.0 0.0 0.0 34.7291 10.5249 40.5944 -14379 1 1.0 0.0 0.0 34.7884 12.1365 1.1468 -14380 1 1.0 0.0 0.0 34.7386 12.049 1.93462 -14381 1 1.0 0.0 0.0 34.789 12.0603 4.3394 -14382 1 1.0 0.0 0.0 34.7386 12.1126 5.13937 -14383 1 1.0 0.0 0.0 34.801 12.0778 7.47313 -14384 1 1.0 0.0 0.0 34.7381 12.1252 8.32373 -14385 1 1.0 0.0 0.0 34.7496 12.1483 10.8081 -14386 1 1.0 0.0 0.0 34.7959 12.032 11.602 -14387 1 1.0 0.0 0.0 34.7968 12.0982 13.9061 -14388 1 1.0 0.0 0.0 34.6971 12.0346 14.7819 -14389 1 1.0 0.0 0.0 34.774 12.0763 17.1211 -14390 1 1.0 0.0 0.0 34.7612 12.0988 17.987 -14391 1 1.0 0.0 0.0 34.7364 12.105 20.6526 -14392 1 1.0 0.0 0.0 34.7844 12.0834 21.533 -14393 1 1.0 0.0 0.0 34.8124 12.0988 23.5974 -14394 1 1.0 0.0 0.0 34.6948 12.1289 24.4546 -14395 1 1.0 0.0 0.0 34.7376 12.1139 27.0127 -14396 1 1.0 0.0 0.0 34.7606 12.0599 27.8197 -14397 1 1.0 0.0 0.0 34.7968 12.0555 30.0287 -14398 1 1.0 0.0 0.0 34.717 12.1365 30.909 -14399 1 1.0 0.0 0.0 34.7816 12.1657 33.4704 -14400 1 1.0 0.0 0.0 34.7577 12.0236 34.2532 -14401 1 1.0 0.0 0.0 34.7291 12.1007 36.4969 -14402 1 1.0 0.0 0.0 34.821 12.0426 37.3539 -14403 1 1.0 0.0 0.0 34.7758 12.0756 40.0629 -14404 1 1.0 0.0 0.0 34.7585 12.0975 40.9215 -14405 1 1.0 0.0 0.0 34.7728 13.6642 1.18609 -14406 1 1.0 0.0 0.0 34.7641 13.7487 1.96731 -14407 1 1.0 0.0 0.0 34.7806 13.6901 4.52871 -14408 1 1.0 0.0 0.0 34.7657 13.701 5.36401 -14409 1 1.0 0.0 0.0 34.7215 13.6752 7.76316 -14410 1 1.0 0.0 0.0 34.8051 13.7118 8.62435 -14411 1 1.0 0.0 0.0 34.7853 13.6738 10.868 -14412 1 1.0 0.0 0.0 34.7482 13.7245 11.6512 -14413 1 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34.749 15.2864 7.45166 -14436 1 1.0 0.0 0.0 34.7688 15.3441 8.333 -14437 1 1.0 0.0 0.0 34.7917 15.283 10.8831 -14438 1 1.0 0.0 0.0 34.7445 15.3405 11.6735 -14439 1 1.0 0.0 0.0 34.7592 15.284 14.0906 -14440 1 1.0 0.0 0.0 34.7593 15.3407 14.9015 -14441 1 1.0 0.0 0.0 34.7595 15.3725 17.2257 -14442 1 1.0 0.0 0.0 34.7674 15.2334 18.0329 -14443 1 1.0 0.0 0.0 34.7386 15.2863 20.7305 -14444 1 1.0 0.0 0.0 34.766 15.3211 21.5857 -14445 1 1.0 0.0 0.0 34.8086 15.3129 23.4855 -14446 1 1.0 0.0 0.0 34.6861 15.3207 24.4113 -14447 1 1.0 0.0 0.0 34.7716 15.3205 26.8478 -14448 1 1.0 0.0 0.0 34.7365 15.2948 27.6863 -14449 1 1.0 0.0 0.0 34.7253 15.3748 30.2821 -14450 1 1.0 0.0 0.0 34.7939 15.2905 31.1076 -14451 1 1.0 0.0 0.0 34.7383 15.3395 33.5908 -14452 1 1.0 0.0 0.0 34.7972 15.3161 34.4886 -14453 1 1.0 0.0 0.0 34.7849 15.3364 36.6664 -14454 1 1.0 0.0 0.0 34.7452 15.2806 37.5138 -14455 1 1.0 0.0 0.0 34.759 15.2553 39.8876 -14456 1 1.0 0.0 0.0 34.7474 15.3767 40.6773 -14457 1 1.0 0.0 0.0 34.7721 16.9597 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36.4923 21.7427 8.3953 -15217 1 1.0 0.0 0.0 36.5589 21.8297 10.8934 -15218 1 1.0 0.0 0.0 36.5105 21.7061 11.7198 -15219 1 1.0 0.0 0.0 36.5111 21.732 14.0992 -15220 1 1.0 0.0 0.0 36.5403 21.7849 14.8956 -15221 1 1.0 0.0 0.0 36.5023 21.7873 17.2292 -15222 1 1.0 0.0 0.0 36.5103 21.7564 18.0836 -15223 1 1.0 0.0 0.0 36.5162 21.7858 20.505 -15224 1 1.0 0.0 0.0 36.5116 21.7866 21.3354 -15225 1 1.0 0.0 0.0 36.5524 21.7602 23.8015 -15226 1 1.0 0.0 0.0 36.5156 21.81 24.6334 -15227 1 1.0 0.0 0.0 36.5005 21.7764 27.0199 -15228 1 1.0 0.0 0.0 36.5065 21.7913 27.8435 -15229 1 1.0 0.0 0.0 36.5537 21.7911 30.2586 -15230 1 1.0 0.0 0.0 36.5224 21.7746 31.0623 -15231 1 1.0 0.0 0.0 36.5559 21.8326 33.4291 -15232 1 1.0 0.0 0.0 36.4989 21.7311 34.2516 -15233 1 1.0 0.0 0.0 36.5624 21.8292 36.6276 -15234 1 1.0 0.0 0.0 36.4889 21.7379 37.4166 -15235 1 1.0 0.0 0.0 36.5245 21.7896 39.8986 -15236 1 1.0 0.0 0.0 36.557 21.7744 40.7223 -15237 1 1.0 0.0 0.0 36.5653 23.4472 1.13513 -15238 1 1.0 0.0 0.0 36.4924 23.3232 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0.993397 3.91141 26.6037 5.12861 -17773 2 0.0 -1.0 1.00543 3.88363 26.5897 7.70046 -17774 2 0.0 1.0 0.996785 3.89563 26.5924 7.76977 -17775 2 0.0 -1.0 0.982873 3.89606 26.5979 11.4279 -17776 2 0.0 1.0 0.981041 3.90385 26.5989 11.3599 -17777 2 0.0 -1.0 0.986884 3.92045 26.5816 14.4059 -17778 2 0.0 1.0 0.98621 3.90358 26.5879 14.5273 -17779 2 0.0 -1.0 1.03142 3.96339 26.5948 17.3368 -17780 2 0.0 1.0 1.03605 3.9374 26.6086 17.3598 -17781 2 0.0 -1.0 1.01013 3.93976 26.6359 20.6692 -17782 2 0.0 1.0 0.992485 3.93256 26.5934 20.9404 -17783 2 0.0 -1.0 0.981028 3.90049 26.5979 24.1825 -17784 2 0.0 1.0 0.985735 3.91433 26.589 24.0125 -17785 2 0.0 -1.0 1.052 3.9133 26.5949 26.9072 -17786 2 0.0 1.0 1.0445 3.90408 26.5984 26.9585 -17787 2 0.0 -1.0 0.998374 3.88781 26.6401 30.8432 -17788 2 0.0 1.0 1.00393 3.8854 26.6338 30.9397 -17789 2 0.0 -1.0 1.02858 3.91222 26.6125 33.4366 -17790 2 0.0 1.0 1.00529 3.91613 26.6265 33.5705 -17791 2 0.0 -1.0 0.982032 3.88468 26.603 36.9854 -17792 2 0.0 1.0 0.98169 3.88462 26.5932 36.9826 -17793 2 0.0 -1.0 1.00538 3.96893 26.6187 40.043 -17794 2 0.0 1.0 1.00307 3.96881 26.6333 40.0956 -17795 2 0.0 -1.0 0.991681 3.90063 28.2309 1.39016 -17796 2 0.0 1.0 0.982543 3.89584 28.2027 1.66782 -17797 2 0.0 -1.0 0.987297 3.90934 28.1902 4.65144 -17798 2 0.0 1.0 0.984937 3.89309 28.2085 4.74338 -17799 2 0.0 -1.0 0.990192 3.9289 28.2075 8.16019 -17800 2 0.0 1.0 1.00201 3.9386 28.216 8.33165 -17801 2 0.0 -1.0 0.985889 3.91412 28.2006 11.1341 -17802 2 0.0 1.0 0.982428 3.91898 28.2168 11.2965 -17803 2 0.0 -1.0 0.984271 3.91431 28.2064 14.5182 -17804 2 0.0 1.0 0.987572 3.9352 28.2152 14.5719 -17805 2 0.0 -1.0 1.03003 3.97287 28.1994 18.113 -17806 2 0.0 1.0 1.05676 3.94999 28.2143 18.2439 -17807 2 0.0 -1.0 1.02382 3.95625 28.2379 21.3463 -17808 2 0.0 1.0 0.995709 3.93845 28.2312 21.1947 -17809 2 0.0 -1.0 0.989653 3.93016 28.2071 24.3836 -17810 2 0.0 1.0 0.988976 3.92281 28.1998 24.3886 -17811 2 0.0 -1.0 1.03505 3.95181 28.1782 27.8477 -17812 2 0.0 1.0 1.05025 3.96614 28.1857 27.9156 -17813 2 0.0 -1.0 1.04497 3.91965 28.23 30.1092 -17814 2 0.0 1.0 1.01857 3.9378 28.2103 30.2745 -17815 2 0.0 -1.0 1.0376 3.92427 28.206 34.3019 -17816 2 0.0 1.0 1.02385 3.9115 28.2071 34.271 -17817 2 0.0 -1.0 0.987457 3.87626 28.2061 37.2796 -17818 2 0.0 1.0 0.983744 3.88011 28.2141 37.2512 -17819 2 0.0 -1.0 1.01232 3.96606 28.2134 40.5945 -17820 2 0.0 1.0 1.01644 3.95235 28.2243 40.6648 -17821 2 0.0 -1.0 1.00166 3.94167 29.8254 1.87643 -17822 2 0.0 1.0 0.982116 3.89507 29.8192 1.53773 -17823 2 0.0 -1.0 0.988298 3.91338 29.8268 4.65462 -17824 2 0.0 1.0 0.983009 3.91364 29.8144 4.70742 -17825 2 0.0 -1.0 1.01047 3.91109 29.8654 7.80298 -17826 2 0.0 1.0 1.01172 3.91978 29.856 7.80121 -17827 2 0.0 -1.0 0.990294 3.93316 29.8442 11.1875 -17828 2 0.0 1.0 0.986626 3.89235 29.8528 11.2533 -17829 2 0.0 -1.0 0.989454 3.93092 29.8327 14.4052 -17830 2 0.0 1.0 0.996272 3.94552 29.8294 14.3303 -17831 2 0.0 -1.0 1.02296 3.94458 29.7885 17.3628 -17832 2 0.0 1.0 1.04274 3.94943 29.7846 17.2826 -17833 2 0.0 -1.0 1.01379 3.91097 29.7726 20.5448 -17834 2 0.0 1.0 0.9936 3.9151 29.8072 20.6893 -17835 2 0.0 -1.0 0.98135 3.89618 29.8157 24.1792 -17836 2 0.0 1.0 0.986246 3.88203 29.8264 24.3405 -17837 2 0.0 -1.0 1.00045 3.9304 29.7903 27.1525 -17838 2 0.0 1.0 1.01381 3.95839 29.7571 27.0903 -17839 2 0.0 -1.0 1.03588 3.93318 29.8301 31.0507 -17840 2 0.0 1.0 1.01711 3.90577 29.7935 31.0031 -17841 2 0.0 -1.0 1.02631 3.89807 29.7887 33.4565 -17842 2 0.0 1.0 1.01129 3.89526 29.7976 33.5383 -17843 2 0.0 -1.0 0.991152 3.90692 29.8163 36.9015 -17844 2 0.0 1.0 0.990316 3.92722 29.8131 37.2349 -17845 2 0.0 -1.0 1.01178 3.93836 29.8148 39.9598 -17846 2 0.0 1.0 1.00243 3.92816 29.8021 40.005 -17847 2 0.0 -1.0 1.00194 3.92487 31.4281 1.34828 -17848 2 0.0 1.0 0.987549 3.90073 31.4345 1.7384 -17849 2 0.0 -1.0 1.00402 3.91609 31.4352 5.14356 -17850 2 0.0 1.0 0.98956 3.91965 31.4176 5.04521 -17851 2 0.0 -1.0 1.04683 3.95743 31.4797 8.533 -17852 2 0.0 1.0 1.05649 3.9441 31.4892 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7.20884 20.1549 1.99296 -19018 2 0.0 1.0 1.00732 7.1964 20.1662 2.02397 -19019 2 0.0 -1.0 0.986109 7.2256 20.085 5.00481 -19020 2 0.0 1.0 0.984525 7.24098 20.1149 5.0335 -19021 2 0.0 -1.0 1.06695 7.25745 20.1729 8.67308 -19022 2 0.0 1.0 1.04461 7.25978 20.1999 8.61136 -19023 2 0.0 -1.0 0.992617 7.24169 20.1401 11.6541 -19024 2 0.0 1.0 0.992134 7.25058 20.1724 11.6647 -19025 2 0.0 -1.0 1.03241 7.21443 20.155 15.011 -19026 2 0.0 1.0 1.0429 7.23891 20.1467 15.0653 -19027 2 0.0 -1.0 1.03197 7.26368 20.1781 17.2654 -19028 2 0.0 1.0 1.04853 7.24695 20.1832 17.2116 -19029 2 0.0 -1.0 1.00215 7.26263 20.2109 20.5845 -19030 2 0.0 1.0 1.05786 7.25057 20.1869 20.4072 -19031 2 0.0 -1.0 0.985762 7.23813 20.1255 24.3307 -19032 2 0.0 1.0 1.0455 7.2971 20.1531 23.7174 -19033 2 0.0 -1.0 1.06095 7.22028 20.2007 26.7917 -19034 2 0.0 1.0 1.02577 7.21768 20.1645 26.9395 -19035 2 0.0 -1.0 1.00892 7.22836 20.1487 31.0397 -19036 2 0.0 1.0 0.971032 7.22756 20.1493 30.7949 -19037 2 0.0 -1.0 0.964767 7.1935 20.1353 33.8301 -19038 2 0.0 1.0 0.974055 7.18955 20.1339 33.7128 -19039 2 0.0 -1.0 0.963949 7.23281 20.1452 37.2623 -19040 2 0.0 1.0 0.962133 7.23035 20.161 37.2356 -19041 2 0.0 -1.0 0.983378 7.21064 20.1975 39.9877 -19042 2 0.0 1.0 1.01379 7.24135 20.1975 39.8674 -19043 2 0.0 -1.0 0.99496 7.24203 21.7224 1.27505 -19044 2 0.0 1.0 0.984619 7.24313 21.7423 1.34868 -19045 2 0.0 -1.0 1.0045 7.24111 21.7951 5.19636 -19046 2 0.0 1.0 1.00496 7.2067 21.8113 5.20874 -19047 2 0.0 -1.0 1.05539 7.24385 21.7586 7.51247 -19048 2 0.0 1.0 1.06434 7.24263 21.7619 7.49838 -19049 2 0.0 -1.0 0.977166 7.22784 21.7554 11.0485 -19050 2 0.0 1.0 0.997294 7.23517 21.724 10.9027 -19051 2 0.0 -1.0 1.03238 7.24871 21.7122 14.0118 -19052 2 0.0 1.0 1.02575 7.2382 21.6999 14.0757 -19053 2 0.0 -1.0 1.04871 7.24262 21.7995 18.2095 -19054 2 0.0 1.0 1.0717 7.24082 21.7765 18.3509 -19055 2 0.0 -1.0 1.02991 7.23551 21.7851 21.448 -19056 2 0.0 1.0 1.06627 7.21687 21.7854 21.5413 -19057 2 0.0 -1.0 0.981841 7.22023 21.7379 24.0036 -19058 2 0.0 1.0 1.06568 7.27106 21.7233 24.8037 -19059 2 0.0 -1.0 1.05663 7.21184 21.7472 27.9151 -19060 2 0.0 1.0 1.02024 7.20129 21.7281 27.8093 -19061 2 0.0 -1.0 0.996694 7.23201 21.7221 30.2595 -19062 2 0.0 1.0 0.971131 7.21183 21.7602 30.468 -19063 2 0.0 -1.0 0.973163 7.23698 21.754 33.8692 -19064 2 0.0 1.0 0.974212 7.24449 21.7634 33.909 -19065 2 0.0 -1.0 0.964953 7.22193 21.7667 37.0975 -19066 2 0.0 1.0 0.963568 7.23257 21.7634 36.9372 -19067 2 0.0 -1.0 1.00993 7.25157 21.8014 40.6803 -19068 2 0.0 1.0 1.04869 7.27236 21.7882 40.8335 -19069 2 0.0 -1.0 0.97075 7.23219 23.3722 1.69687 -19070 2 0.0 1.0 0.967537 7.22187 23.3674 1.57932 -19071 2 0.0 -1.0 1.03859 7.19785 23.3606 4.29186 -19072 2 0.0 1.0 1.05328 7.2051 23.3771 4.27772 -19073 2 0.0 -1.0 1.03989 7.26429 23.369 8.51334 -19074 2 0.0 1.0 1.05729 7.2747 23.3714 8.59212 -19075 2 0.0 -1.0 1.00869 7.23986 23.4178 10.9047 -19076 2 0.0 1.0 0.978656 7.2507 23.3893 11.1694 -19077 2 0.0 -1.0 0.983135 7.26294 23.3655 14.5437 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0.0 1.0 1.02257 7.24002 24.917 5.27787 -19099 2 0.0 -1.0 1.05152 7.3076 24.9542 7.46598 -19100 2 0.0 1.0 1.03787 7.29719 24.9438 7.53834 -19101 2 0.0 -1.0 1.01407 7.27078 25.002 11.6941 -19102 2 0.0 1.0 1.00028 7.26789 25.0221 11.6351 -19103 2 0.0 -1.0 0.998939 7.21499 25.025 14.8192 -19104 2 0.0 1.0 1.05357 7.25293 25.0539 15.0841 -19105 2 0.0 -1.0 1.04078 7.18228 24.9634 18.2081 -19106 2 0.0 1.0 1.01133 7.20237 24.9533 18.0559 -19107 2 0.0 -1.0 1.00679 7.22204 24.9443 21.3205 -19108 2 0.0 1.0 1.03956 7.22682 24.9461 21.4633 -19109 2 0.0 -1.0 0.982841 7.23581 25.0031 23.9048 -19110 2 0.0 1.0 0.969698 7.23658 24.9642 24.1617 -19111 2 0.0 -1.0 1.00697 7.18276 24.928 27.7175 -19112 2 0.0 1.0 0.980643 7.19451 24.9561 27.5943 -19113 2 0.0 -1.0 0.996132 7.20709 25.0097 31.0357 -19114 2 0.0 1.0 0.976816 7.23953 25.0005 30.9126 -19115 2 0.0 -1.0 0.976802 7.23556 25.0031 34.0005 -19116 2 0.0 1.0 0.968521 7.25535 24.9951 33.87 -19117 2 0.0 -1.0 0.969863 7.25068 25.001 36.8778 -19118 2 0.0 1.0 0.963517 7.23268 24.989 36.943 -19119 2 0.0 -1.0 1.05845 7.2186 25.0099 40.8456 -19120 2 0.0 1.0 1.06908 7.22541 24.992 40.8968 -19121 2 0.0 -1.0 0.959757 7.23309 26.5893 1.64427 -19122 2 0.0 1.0 0.960573 7.24608 26.6145 1.57912 -19123 2 0.0 -1.0 0.984012 7.24943 26.6047 5.10269 -19124 2 0.0 1.0 0.982081 7.24298 26.6001 5.07343 -19125 2 0.0 -1.0 1.0031 7.28016 26.5357 8.3802 -19126 2 0.0 1.0 0.982972 7.24609 26.5459 8.27278 -19127 2 0.0 -1.0 1.00485 7.26742 26.6222 10.9189 -19128 2 0.0 1.0 1.00378 7.23203 26.6163 10.9129 -19129 2 0.0 -1.0 1.03068 7.28983 26.6419 14.0408 -19130 2 0.0 1.0 1.06346 7.27697 26.6215 13.945 -19131 2 0.0 -1.0 1.04216 7.19193 26.5886 17.2433 -19132 2 0.0 1.0 1.01379 7.19442 26.6108 17.3838 -19133 2 0.0 -1.0 0.984167 7.20574 26.582 20.7055 -19134 2 0.0 1.0 1.00208 7.21757 26.5642 20.6084 -19135 2 0.0 -1.0 0.966253 7.24292 26.606 24.2973 -19136 2 0.0 1.0 0.962224 7.24318 26.6087 24.2262 -19137 2 0.0 -1.0 0.983967 7.19359 26.5755 27.2109 -19138 2 0.0 1.0 0.972683 7.21257 26.5796 27.4173 -19139 2 0.0 -1.0 0.985935 7.2611 26.5865 30.3195 -19140 2 0.0 1.0 0.968241 7.23182 26.602 30.5446 -19141 2 0.0 -1.0 0.985713 7.20414 26.6224 33.5749 -19142 2 0.0 1.0 0.972356 7.21742 26.6236 33.6635 -19143 2 0.0 -1.0 0.973825 7.23694 26.5857 37.2691 -19144 2 0.0 1.0 0.962498 7.24706 26.5977 37.1517 -19145 2 0.0 -1.0 1.07011 7.21678 26.6151 39.6863 -19146 2 0.0 1.0 1.05563 7.20284 26.5949 39.7407 -19147 2 0.0 -1.0 0.964759 7.23223 28.2364 1.61263 -19148 2 0.0 1.0 0.973738 7.25396 28.2261 1.84938 -19149 2 0.0 -1.0 0.983546 7.26496 28.194 4.55166 -19150 2 0.0 1.0 0.98915 7.23658 28.2027 4.53852 -19151 2 0.0 -1.0 0.977487 7.22846 28.2359 8.17395 -19152 2 0.0 1.0 0.975102 7.22524 28.2175 8.24673 -19153 2 0.0 -1.0 1.0172 7.26833 28.2269 11.7043 -19154 2 0.0 1.0 0.998623 7.24617 28.2202 11.6547 -19155 2 0.0 -1.0 1.04372 7.30679 28.2367 14.9885 -19156 2 0.0 1.0 1.07056 7.30788 28.2127 15.0986 -19157 2 0.0 -1.0 1.04065 7.1956 28.2214 18.1881 -19158 2 0.0 1.0 1.03952 7.1928 28.2165 18.2194 -19159 2 0.0 -1.0 0.975784 7.20409 28.2036 21.1048 -19160 2 0.0 1.0 0.980884 7.2027 28.1952 21.1695 -19161 2 0.0 -1.0 0.973764 7.2007 28.2212 24.4055 -19162 2 0.0 1.0 0.965091 7.20855 28.2167 24.2568 -19163 2 0.0 -1.0 0.974328 7.17062 28.2112 27.5248 -19164 2 0.0 1.0 0.985706 7.1698 28.218 27.6821 -19165 2 0.0 -1.0 0.97385 7.19275 28.2209 30.4742 -19166 2 0.0 1.0 0.980205 7.20751 28.2257 30.4012 -19167 2 0.0 -1.0 1.00118 7.18711 28.2157 34.249 -19168 2 0.0 1.0 0.97566 7.21622 28.2076 34.1135 -19169 2 0.0 -1.0 0.967125 7.2259 28.2442 37.195 -19170 2 0.0 1.0 0.969743 7.24538 28.2233 37.2887 -19171 2 0.0 -1.0 1.07186 7.2432 28.1779 40.8858 -19172 2 0.0 1.0 1.03264 7.21658 28.1443 40.8011 -19173 2 0.0 -1.0 0.989251 7.21974 29.844 1.90242 -19174 2 0.0 1.0 0.971073 7.22911 29.8363 1.50486 -19175 2 0.0 -1.0 0.974691 7.27043 29.8382 4.93605 -19176 2 0.0 1.0 0.974064 7.26969 29.8219 4.95893 -19177 2 0.0 -1.0 1.04764 7.24269 29.8616 7.48045 -19178 2 0.0 1.0 0.993586 7.23223 29.8243 7.72177 -19179 2 0.0 -1.0 1.03138 7.23684 29.8311 10.8211 -19180 2 0.0 1.0 0.995967 7.23022 29.8419 10.9901 -19181 2 0.0 -1.0 1.06708 7.26534 29.807 13.9055 -19182 2 0.0 1.0 1.07552 7.24451 29.7986 13.9327 -19183 2 0.0 -1.0 1.0385 7.18563 29.8168 17.229 -19184 2 0.0 1.0 1.03667 7.17907 29.8441 17.2475 -19185 2 0.0 -1.0 0.973564 7.24158 29.853 21.1037 -19186 2 0.0 1.0 0.971043 7.24949 29.841 21.0871 -19187 2 0.0 -1.0 0.962284 7.23765 29.8337 24.1987 -19188 2 0.0 1.0 0.98041 7.26498 29.8623 24.4804 -19189 2 0.0 -1.0 0.965828 7.22461 29.8181 27.5042 -19190 2 0.0 1.0 0.978649 7.21876 29.8004 27.2106 -19191 2 0.0 -1.0 0.979365 7.20252 29.8124 30.8255 -19192 2 0.0 1.0 0.989871 7.23663 29.8022 30.9467 -19193 2 0.0 -1.0 1.00429 7.20205 29.7781 33.4677 -19194 2 0.0 1.0 0.971071 7.22341 29.8084 33.9271 -19195 2 0.0 -1.0 0.989299 7.2804 29.8713 36.7658 -19196 2 0.0 1.0 0.975891 7.27335 29.8408 36.8904 -19197 2 0.0 -1.0 1.05575 7.27396 29.7844 39.7964 -19198 2 0.0 1.0 0.992928 7.24887 29.7805 40.1347 -19199 2 0.0 -1.0 0.994579 7.18488 31.4169 1.27061 -19200 2 0.0 1.0 0.996204 7.25409 31.4685 1.91944 -19201 2 0.0 -1.0 0.993403 7.17766 31.5066 5.0817 -19202 2 0.0 1.0 0.989352 7.20447 31.515 5.08268 -19203 2 0.0 -1.0 1.04359 7.19298 31.3952 8.53114 -19204 2 0.0 1.0 0.982514 7.18123 31.4169 8.2485 -19205 2 0.0 -1.0 1.04313 7.22953 31.4212 11.778 -19206 2 0.0 1.0 1.02982 7.21027 31.4389 11.7773 -19207 2 0.0 -1.0 1.03673 7.25813 31.3899 14.9654 -19208 2 0.0 1.0 1.04079 7.25914 31.4018 14.9972 -19209 2 0.0 -1.0 1.03806 7.19099 31.4338 18.2325 -19210 2 0.0 1.0 1.02978 7.19489 31.4264 18.2391 -19211 2 0.0 -1.0 1.01221 7.23881 31.4812 20.5131 -19212 2 0.0 1.0 0.997997 7.25249 31.4537 20.6131 -19213 2 0.0 -1.0 0.964705 7.23435 31.462 24.1376 -19214 2 0.0 1.0 0.988592 7.23581 31.4523 23.9196 -19215 2 0.0 -1.0 0.965256 7.24213 31.4244 27.3859 -19216 2 0.0 1.0 0.967039 7.24528 31.4279 27.5279 -19217 2 0.0 -1.0 0.969874 7.22405 31.4278 30.4716 -19218 2 0.0 1.0 0.966501 7.23411 31.4376 30.6932 -19219 2 0.0 -1.0 0.967569 7.23063 31.4184 33.9054 -19220 2 0.0 1.0 0.961483 7.22576 31.4292 33.8829 -19221 2 0.0 -1.0 1.006 7.29064 31.4699 37.4405 -19222 2 0.0 1.0 0.984895 7.2713 31.469 37.3078 -19223 2 0.0 -1.0 1.02243 7.23479 31.4189 40.6971 -19224 2 0.0 1.0 0.982643 7.22935 31.4494 40.2374 -19225 2 0.0 -1.0 0.977149 7.24602 33.0748 1.46556 -19226 2 0.0 1.0 0.999737 7.29281 33.0763 1.28622 -19227 2 0.0 -1.0 1.07404 7.27854 33.1087 4.18134 -19228 2 0.0 1.0 1.0606 7.26688 33.1221 4.26887 -19229 2 0.0 -1.0 1.01405 7.15899 33.0178 7.71233 -19230 2 0.0 1.0 0.983435 7.22797 33.0437 8.128 -19231 2 0.0 -1.0 1.02444 7.25015 33.0202 10.8532 -19232 2 0.0 1.0 1.01798 7.27097 33.0259 10.8837 -19233 2 0.0 -1.0 1.0169 7.27125 33.0538 14.1429 -19234 2 0.0 1.0 1.01912 7.2539 33.0687 14.1581 -19235 2 0.0 -1.0 1.03345 7.19966 33.0298 17.22 -19236 2 0.0 1.0 1.00754 7.21722 33.0249 17.3221 -19237 2 0.0 -1.0 1.03435 7.21094 33.0638 21.4175 -19238 2 0.0 1.0 1.01722 7.23643 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37.0009 -19560 2 0.0 1.0 0.979837 8.80983 10.528 36.9244 -19561 2 0.0 -1.0 1.03101 8.81692 10.4308 40.8114 -19562 2 0.0 1.0 1.01525 8.80429 10.4565 40.7817 -19563 2 0.0 -1.0 1.00481 8.90494 12.0939 1.98392 -19564 2 0.0 1.0 1.01678 8.91452 12.1321 2.06917 -19565 2 0.0 -1.0 0.978024 8.91526 12.0956 4.69409 -19566 2 0.0 1.0 0.975912 8.91461 12.1084 4.64084 -19567 2 0.0 -1.0 0.967881 8.85422 12.0831 8.06278 -19568 2 0.0 1.0 0.99062 8.81984 12.1138 8.39118 -19569 2 0.0 -1.0 1.04799 8.78454 12.151 10.6908 -19570 2 0.0 1.0 1.0342 8.80077 12.1476 10.7633 -19571 2 0.0 -1.0 1.03004 8.90075 12.1297 14.0123 -19572 2 0.0 1.0 1.02765 8.89539 12.1433 14.0132 -19573 2 0.0 -1.0 0.986658 8.8256 12.1027 17.8804 -19574 2 0.0 1.0 0.977897 8.87576 12.0874 17.8 -19575 2 0.0 -1.0 0.999971 8.81077 12.0471 21.3117 -19576 2 0.0 1.0 1.00397 8.82832 12.0731 21.3792 -19577 2 0.0 -1.0 1.05285 8.86194 12.1229 23.5947 -19578 2 0.0 1.0 1.05464 8.85096 12.1258 23.648 -19579 2 0.0 -1.0 1.04007 8.89409 12.075 27.9583 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1.01534 8.85082 18.5735 20.5572 -19681 2 0.0 -1.0 0.974469 8.84742 18.5387 24.1177 -19682 2 0.0 1.0 1.04389 8.8657 18.5345 23.7164 -19683 2 0.0 -1.0 0.978058 8.87001 18.5605 27.2598 -19684 2 0.0 1.0 0.979252 8.86094 18.5411 27.2509 -19685 2 0.0 -1.0 0.970791 8.89405 18.5485 30.5769 -19686 2 0.0 1.0 0.979762 8.91248 18.5443 30.4235 -19687 2 0.0 -1.0 0.970328 8.87048 18.5233 33.6413 -19688 2 0.0 1.0 0.968178 8.85192 18.5139 33.6912 -19689 2 0.0 -1.0 0.974865 8.87103 18.546 37.3003 -19690 2 0.0 1.0 0.977123 8.86969 18.5053 36.8479 -19691 2 0.0 -1.0 0.990719 8.88634 18.5 40.6326 -19692 2 0.0 1.0 0.969244 8.88625 18.5306 40.4539 -19693 2 0.0 -1.0 0.989716 8.82565 20.1852 1.27135 -19694 2 0.0 1.0 0.989626 8.84732 20.1777 1.30647 -19695 2 0.0 -1.0 0.979786 8.87594 20.1402 4.85962 -19696 2 0.0 1.0 0.994271 8.86596 20.0926 4.55721 -19697 2 0.0 -1.0 1.06164 8.84771 20.1771 7.48475 -19698 2 0.0 1.0 1.04499 8.83466 20.1943 7.55023 -19699 2 0.0 -1.0 0.982682 8.84944 20.1603 10.9987 -19700 2 0.0 1.0 0.977927 8.84499 20.1783 11.0263 -19701 2 0.0 -1.0 1.00083 8.82661 20.1912 14.1889 -19702 2 0.0 1.0 1.03472 8.86484 20.1747 14.0445 -19703 2 0.0 -1.0 1.04705 8.85947 20.1632 18.268 -19704 2 0.0 1.0 1.04571 8.84776 20.1484 18.2972 -19705 2 0.0 -1.0 1.00464 8.82991 20.1737 21.365 -19706 2 0.0 1.0 1.05864 8.82833 20.1497 21.554 -19707 2 0.0 -1.0 0.984693 8.88221 20.1584 24.4088 -19708 2 0.0 1.0 1.07516 8.88777 20.1509 24.8125 -19709 2 0.0 -1.0 1.02703 8.82566 20.1996 27.8462 -19710 2 0.0 1.0 1.01184 8.84034 20.1644 27.8152 -19711 2 0.0 -1.0 1.00701 8.81757 20.1907 30.1981 -19712 2 0.0 1.0 0.992664 8.88459 20.1609 30.9137 -19713 2 0.0 -1.0 0.966076 8.85613 20.1536 33.8209 -19714 2 0.0 1.0 0.968907 8.85893 20.1646 33.8749 -19715 2 0.0 -1.0 0.963155 8.8314 20.1577 36.9213 -19716 2 0.0 1.0 0.958264 8.83525 20.1554 37.0756 -19717 2 0.0 -1.0 0.972571 8.8258 20.1634 40.39 -19718 2 0.0 1.0 0.993737 8.84416 20.2015 40.5926 -19719 2 0.0 -1.0 1.00115 8.84469 21.7694 2.00013 -19720 2 0.0 1.0 1.00643 8.85913 21.7578 2.05756 -19721 2 0.0 -1.0 1.02364 8.84407 21.7988 4.35878 -19722 2 0.0 1.0 0.99189 8.8407 21.7885 4.64651 -19723 2 0.0 -1.0 1.05234 8.84035 21.7794 8.54251 -19724 2 0.0 1.0 1.07699 8.85714 21.7684 8.66413 -19725 2 0.0 -1.0 0.97286 8.84317 21.7811 11.4106 -19726 2 0.0 1.0 0.988295 8.82947 21.7691 11.5879 -19727 2 0.0 -1.0 1.02987 8.86833 21.7744 14.9904 -19728 2 0.0 1.0 1.02277 8.86024 21.7419 14.9708 -19729 2 0.0 -1.0 1.02293 8.80349 21.7059 17.2229 -19730 2 0.0 1.0 1.0123 8.79368 21.6994 17.3212 -19731 2 0.0 -1.0 1.01226 8.79605 21.7548 20.546 -19732 2 0.0 1.0 1.04662 8.83127 21.7303 20.4739 -19733 2 0.0 -1.0 0.973289 8.87163 21.7513 23.9309 -19734 2 0.0 1.0 1.0301 8.83354 21.7009 23.698 -19735 2 0.0 -1.0 1.05588 8.84966 21.773 26.8513 -19736 2 0.0 1.0 1.00806 8.84967 21.7498 27.0804 -19737 2 0.0 -1.0 1.00924 8.8354 21.7492 31.0149 -19738 2 0.0 1.0 0.989388 8.86792 21.7722 30.4289 -19739 2 0.0 -1.0 1.00191 8.92086 21.8013 34.213 -19740 2 0.0 1.0 1.01086 8.91919 21.8206 34.2712 -19741 2 0.0 -1.0 0.971392 8.89244 21.7653 36.8993 -19742 2 0.0 1.0 0.964759 8.88391 21.7711 36.9706 -19743 2 0.0 -1.0 1.00601 8.84023 21.8125 39.8641 -19744 2 0.0 1.0 1.04529 8.85861 21.816 39.7663 -19745 2 0.0 -1.0 1.00125 8.87358 23.3532 1.17311 -19746 2 0.0 1.0 0.98415 8.87025 23.3412 1.29023 -19747 2 0.0 -1.0 1.01728 8.83341 23.3549 5.28809 -19748 2 0.0 1.0 1.02395 8.82086 23.4073 5.33227 -19749 2 0.0 -1.0 1.05678 8.87138 23.395 7.50525 -19750 2 0.0 1.0 1.06633 8.85183 23.3668 7.4696 -19751 2 0.0 -1.0 1.01556 8.87574 23.4527 11.7224 -19752 2 0.0 1.0 0.997202 8.87521 23.451 11.6648 -19753 2 0.0 -1.0 1.02838 8.92405 23.3247 14.0289 -19754 2 0.0 1.0 0.989115 8.8826 23.3944 14.5024 -19755 2 0.0 -1.0 0.995793 8.79517 23.315 17.9297 -19756 2 0.0 1.0 0.985214 8.81268 23.3352 17.8231 -19757 2 0.0 -1.0 1.01953 8.84741 23.3486 21.4033 -19758 2 0.0 1.0 1.05599 8.85778 23.3423 21.5229 -19759 2 0.0 -1.0 0.965772 8.84924 23.3743 24.1187 -19760 2 0.0 1.0 0.982745 8.81517 23.312 24.3905 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0.0 -1.0 1.03157 8.84418 26.5057 7.53987 -19802 2 0.0 1.0 0.989173 8.85632 26.5209 7.82238 -19803 2 0.0 -1.0 1.01945 8.84978 26.6129 11.7003 -19804 2 0.0 1.0 1.01197 8.84227 26.5632 11.736 -19805 2 0.0 -1.0 1.05174 8.8487 26.6762 15.1027 -19806 2 0.0 1.0 1.07449 8.84242 26.6187 15.1474 -19807 2 0.0 -1.0 0.981323 8.85654 26.6287 17.8345 -19808 2 0.0 1.0 0.975507 8.89275 26.6017 17.7029 -19809 2 0.0 -1.0 0.972357 8.86582 26.5688 20.8906 -19810 2 0.0 1.0 0.990919 8.84211 26.5705 21.2295 -19811 2 0.0 -1.0 0.980996 8.88186 26.5735 23.8765 -19812 2 0.0 1.0 0.97141 8.86048 26.6052 23.9539 -19813 2 0.0 -1.0 0.966341 8.84381 26.5915 27.2438 -19814 2 0.0 1.0 0.969203 8.8494 26.5998 27.1667 -19815 2 0.0 -1.0 0.978784 8.86561 26.591 30.9286 -19816 2 0.0 1.0 0.971994 8.86956 26.5609 30.8453 -19817 2 0.0 -1.0 0.983853 8.89353 26.5754 33.5852 -19818 2 0.0 1.0 0.988199 8.89766 26.5614 33.5868 -19819 2 0.0 -1.0 0.99842 8.8974 26.5935 36.7123 -19820 2 0.0 1.0 0.968824 8.86777 26.6003 37.0124 -19821 2 0.0 -1.0 1.0304 8.78222 26.6047 40.7361 -19822 2 0.0 1.0 1.00684 8.7907 26.5762 40.6469 -19823 2 0.0 -1.0 0.964438 8.87011 28.2087 1.46435 -19824 2 0.0 1.0 0.977188 8.85732 28.2239 1.33396 -19825 2 0.0 -1.0 1.0083 8.88624 28.2129 5.23169 -19826 2 0.0 1.0 1.01753 8.88743 28.2249 5.30078 -19827 2 0.0 -1.0 0.979876 8.86392 28.2284 7.88313 -19828 2 0.0 1.0 0.973159 8.86329 28.2027 7.89223 -19829 2 0.0 -1.0 1.04939 8.87831 28.2127 10.7535 -19830 2 0.0 1.0 0.997638 8.86176 28.1984 10.9867 -19831 2 0.0 -1.0 1.08021 8.8789 28.2186 13.8638 -19832 2 0.0 1.0 1.08396 8.85131 28.2214 13.884 -19833 2 0.0 -1.0 0.992396 8.82831 28.2245 17.4112 -19834 2 0.0 1.0 0.980299 8.82848 28.2186 17.5477 -19835 2 0.0 -1.0 0.966235 8.85075 28.2105 21.0079 -19836 2 0.0 1.0 0.967554 8.86192 28.1901 20.8657 -19837 2 0.0 -1.0 0.966952 8.84457 28.2074 24.0685 -19838 2 0.0 1.0 0.978884 8.85216 28.2356 24.4201 -19839 2 0.0 -1.0 0.964966 8.84045 28.1936 27.5686 -19840 2 0.0 1.0 0.967071 8.83421 28.1812 27.6085 -19841 2 0.0 -1.0 0.964787 8.85749 28.2016 30.5935 -19842 2 0.0 1.0 0.975165 8.84802 28.2226 30.8376 -19843 2 0.0 -1.0 0.970286 8.85065 28.2098 33.8063 -19844 2 0.0 1.0 0.984455 8.88103 28.2068 34.0882 -19845 2 0.0 -1.0 0.971934 8.8498 28.247 36.8732 -19846 2 0.0 1.0 0.976571 8.84327 28.2377 36.8217 -19847 2 0.0 -1.0 1.07188 8.82583 28.2224 39.712 -19848 2 0.0 1.0 1.00535 8.84552 28.2075 39.999 -19849 2 0.0 -1.0 0.976362 8.82836 29.8254 1.37194 -19850 2 0.0 1.0 0.979944 8.83715 29.8407 1.81304 -19851 2 0.0 -1.0 1.00563 8.89849 29.7948 4.38168 -19852 2 0.0 1.0 0.993775 8.89266 29.7893 4.46 -19853 2 0.0 -1.0 1.03039 8.83836 29.8236 8.56818 -19854 2 0.0 1.0 0.981052 8.84039 29.8018 8.33758 -19855 2 0.0 -1.0 1.03408 8.83923 29.8291 11.7313 -19856 2 0.0 1.0 0.985819 8.83946 29.8396 11.5115 -19857 2 0.0 -1.0 1.07939 8.84396 29.7911 15.1273 -19858 2 0.0 1.0 1.08608 8.83389 29.7899 15.1914 -19859 2 0.0 -1.0 0.988995 8.81573 29.8173 17.9934 -19860 2 0.0 1.0 0.979913 8.82028 29.8186 17.9376 -19861 2 0.0 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1.06003 8.84306 31.4525 10.7328 -19882 2 0.0 1.0 1.01481 8.83456 31.4718 10.9181 -19883 2 0.0 -1.0 1.04701 8.87282 31.392 14.0188 -19884 2 0.0 1.0 1.03893 8.84745 31.3868 14.0698 -19885 2 0.0 -1.0 0.989752 8.80198 31.4222 17.4628 -19886 2 0.0 1.0 0.97004 8.82938 31.4349 17.6986 -19887 2 0.0 -1.0 0.997208 8.84355 31.4495 21.2685 -19888 2 0.0 1.0 1.01794 8.87917 31.4584 21.4018 -19889 2 0.0 -1.0 0.963051 8.85854 31.4556 24.1849 -19890 2 0.0 1.0 1.00413 8.8615 31.4541 24.5403 -19891 2 0.0 -1.0 0.979055 8.90138 31.4582 27.1947 -19892 2 0.0 1.0 0.968273 8.88436 31.4343 27.2687 -19893 2 0.0 -1.0 0.963876 8.85719 31.4479 30.5665 -19894 2 0.0 1.0 0.964923 8.84395 31.4512 30.666 -19895 2 0.0 -1.0 0.962639 8.86767 31.4458 33.7612 -19896 2 0.0 1.0 0.969696 8.87512 31.4635 33.7625 -19897 2 0.0 -1.0 1.04688 8.89066 31.4518 36.5201 -19898 2 0.0 1.0 1.01772 8.886 31.4479 36.6428 -19899 2 0.0 -1.0 1.02576 8.86829 31.4139 39.8853 -19900 2 0.0 1.0 0.990791 8.89799 31.4145 40.0708 -19901 2 0.0 -1.0 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7.19756 37.2334 -24241 2 0.0 -1.0 1.06955 20.1342 7.24273 39.6796 -24242 2 0.0 1.0 0.98418 20.1452 7.23245 40.0807 -24243 2 0.0 -1.0 1.00106 20.0876 8.92815 1.22997 -24244 2 0.0 1.0 0.999089 20.0779 8.89113 1.23383 -24245 2 0.0 -1.0 0.983689 20.1333 8.83585 5.01342 -24246 2 0.0 1.0 1.0087 20.0898 8.81236 5.19382 -24247 2 0.0 -1.0 1.05767 20.1612 8.93709 8.67784 -24248 2 0.0 1.0 1.02587 20.1798 8.92966 8.5643 -24249 2 0.0 -1.0 0.992882 20.1899 8.82582 11.5614 -24250 2 0.0 1.0 0.982712 20.1813 8.84592 11.4879 -24251 2 0.0 -1.0 0.985555 20.1758 8.8448 14.2133 -24252 2 0.0 1.0 0.995138 20.1595 8.88444 14.837 -24253 2 0.0 -1.0 0.997233 20.1073 8.86473 17.3459 -24254 2 0.0 1.0 0.967324 20.1731 8.86486 17.7458 -24255 2 0.0 -1.0 0.965181 20.1431 8.79512 21.0309 -24256 2 0.0 1.0 0.970308 20.1585 8.80834 21.1277 -24257 2 0.0 -1.0 0.973823 20.139 8.83717 24.0675 -24258 2 0.0 1.0 1.01015 20.1299 8.82063 24.5716 -24259 2 0.0 -1.0 0.988479 20.1516 8.87919 27.1 -24260 2 0.0 1.0 0.97937 20.1415 8.85755 27.6582 -24261 2 0.0 -1.0 0.973519 20.1472 8.86672 30.4309 -24262 2 0.0 1.0 0.977366 20.1732 8.87671 30.412 -24263 2 0.0 -1.0 1.01809 20.0988 8.84616 33.3435 -24264 2 0.0 1.0 1.03104 20.12 8.85994 33.3258 -24265 2 0.0 -1.0 0.968347 20.1636 8.84317 36.9734 -24266 2 0.0 1.0 0.964296 20.1541 8.85374 37.1033 -24267 2 0.0 -1.0 1.039 20.1367 8.8396 40.7818 -24268 2 0.0 1.0 0.978572 20.1573 8.87176 40.5272 -24269 2 0.0 -1.0 1.05019 20.1565 10.5159 2.1649 -24270 2 0.0 1.0 0.992896 20.1367 10.4648 1.96955 -24271 2 0.0 -1.0 0.982859 20.1814 10.4701 4.8717 -24272 2 0.0 1.0 0.987277 20.1524 10.4521 4.71672 -24273 2 0.0 -1.0 1.09097 20.134 10.4819 7.34299 -24274 2 0.0 1.0 1.05994 20.1551 10.4971 7.4725 -24275 2 0.0 -1.0 0.977897 20.1596 10.4709 11.2312 -24276 2 0.0 1.0 0.989259 20.1241 10.5076 11.5475 -24277 2 0.0 -1.0 0.963933 20.1593 10.4794 14.4614 -24278 2 0.0 1.0 0.99249 20.2011 10.4601 14.12 -24279 2 0.0 -1.0 0.989938 20.1141 10.4687 17.9637 -24280 2 0.0 1.0 0.969961 20.1708 10.4964 17.8387 -24281 2 0.0 -1.0 0.968736 20.1885 10.4552 21.0729 -24282 2 0.0 1.0 0.963967 20.1903 10.457 20.9427 -24283 2 0.0 -1.0 0.982595 20.1271 10.4793 24.421 -24284 2 0.0 1.0 0.978809 20.1554 10.446 23.9514 -24285 2 0.0 -1.0 0.9887 20.149 10.5024 27.7151 -24286 2 0.0 1.0 0.969041 20.1304 10.4748 27.3235 -24287 2 0.0 -1.0 0.977526 20.1054 10.4744 30.873 -24288 2 0.0 1.0 0.987955 20.0916 10.4706 30.9582 -24289 2 0.0 -1.0 0.998437 20.1339 10.4353 34.1782 -24290 2 0.0 1.0 1.02487 20.1427 10.4555 34.358 -24291 2 0.0 -1.0 0.964344 20.1419 10.4862 36.9901 -24292 2 0.0 1.0 0.975254 20.1327 10.49 37.2319 -24293 2 0.0 -1.0 1.01583 20.1196 10.4558 39.8631 -24294 2 0.0 1.0 0.998262 20.1512 10.5 39.9524 -24295 2 0.0 -1.0 1.05485 20.1561 12.0739 1.06631 -24296 2 0.0 1.0 0.990109 20.1403 12.0821 1.36038 -24297 2 0.0 -1.0 1.00382 20.2152 12.1384 4.48714 -24298 2 0.0 1.0 0.976496 20.1839 12.1144 4.81168 -24299 2 0.0 -1.0 1.05163 20.1327 12.0279 8.59683 -24300 2 0.0 1.0 1.03282 20.1065 12.045 8.58799 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40.7635 -24321 2 0.0 -1.0 1.0438 20.1807 13.7019 2.11936 -24322 2 0.0 1.0 0.998261 20.1478 13.6998 1.97707 -24323 2 0.0 -1.0 1.02842 20.13 13.7372 5.29927 -24324 2 0.0 1.0 0.99081 20.1705 13.7353 5.20904 -24325 2 0.0 -1.0 1.00403 20.1309 13.6448 7.69657 -24326 2 0.0 1.0 0.993706 20.1285 13.6645 7.79709 -24327 2 0.0 -1.0 1.01644 20.0995 13.7295 11.7027 -24328 2 0.0 1.0 1.01786 20.1156 13.6856 11.7566 -24329 2 0.0 -1.0 1.01705 20.1478 13.7358 14.9531 -24330 2 0.0 1.0 0.991245 20.1436 13.7106 14.8697 -24331 2 0.0 -1.0 0.997677 20.1102 13.7039 18.1019 -24332 2 0.0 1.0 0.993261 20.1072 13.698 18.0924 -24333 2 0.0 -1.0 0.969535 20.1577 13.7126 21.1078 -24334 2 0.0 1.0 0.972486 20.1527 13.7002 21.1497 -24335 2 0.0 -1.0 0.971547 20.1442 13.7257 24.3482 -24336 2 0.0 1.0 0.960898 20.1416 13.7259 24.1917 -24337 2 0.0 -1.0 0.976173 20.1503 13.6838 27.435 -24338 2 0.0 1.0 1.00575 20.1593 13.7415 27.0404 -24339 2 0.0 -1.0 0.993316 20.1967 13.7421 30.2803 -24340 2 0.0 1.0 1.01819 20.2069 13.7151 30.1542 -24341 2 0.0 -1.0 0.997902 20.1265 13.7103 34.2265 -24342 2 0.0 1.0 1.02665 20.1132 13.6873 34.3416 -24343 2 0.0 -1.0 0.978823 20.1374 13.7063 37.3914 -24344 2 0.0 1.0 0.974512 20.1356 13.686 37.3135 -24345 2 0.0 -1.0 0.98549 20.1569 13.7516 40.4906 -24346 2 0.0 1.0 0.98527 20.0994 13.6989 40.1717 -24347 2 0.0 -1.0 1.05274 20.167 15.2953 1.05967 -24348 2 0.0 1.0 1.01425 20.1647 15.3076 1.2192 -24349 2 0.0 -1.0 1.03907 20.1226 15.2964 4.30072 -24350 2 0.0 1.0 0.995229 20.1542 15.2851 4.4581 -24351 2 0.0 -1.0 0.973746 20.1301 15.2842 8.2622 -24352 2 0.0 1.0 0.986598 20.1179 15.2951 8.35489 -24353 2 0.0 -1.0 1.0441 20.1274 15.3239 10.7838 -24354 2 0.0 1.0 0.988105 20.1112 15.3062 11.0936 -24355 2 0.0 -1.0 1.02725 20.1128 15.3311 14.0408 -24356 2 0.0 1.0 0.979965 20.1351 15.3268 14.2896 -24357 2 0.0 -1.0 0.994699 20.0888 15.3009 17.3652 -24358 2 0.0 1.0 0.994144 20.0934 15.2917 17.3831 -24359 2 0.0 -1.0 0.978291 20.171 15.3731 21.1636 -24360 2 0.0 1.0 0.973951 20.1659 15.3532 21.1331 -24361 2 0.0 -1.0 0.977916 20.1531 15.3567 23.9274 -24362 2 0.0 1.0 0.982024 20.151 15.3667 23.8944 -24363 2 0.0 -1.0 0.985786 20.1976 15.3414 27.6757 -24364 2 0.0 1.0 1.03368 20.1883 15.3221 27.9227 -24365 2 0.0 -1.0 1.00841 20.1616 15.3174 31.0161 -24366 2 0.0 1.0 0.998186 20.197 15.2807 30.9624 -24367 2 0.0 -1.0 1.01238 20.1929 15.2594 33.3258 -24368 2 0.0 1.0 1.01647 20.1773 15.2667 33.382 -24369 2 0.0 -1.0 0.97477 20.1544 15.3184 36.8164 -24370 2 0.0 1.0 0.969342 20.1614 15.3139 36.9594 -24371 2 0.0 -1.0 1.03469 20.1654 15.3277 39.7068 -24372 2 0.0 1.0 0.977014 20.1596 15.3318 40.0623 -24373 2 0.0 -1.0 1.02631 20.1743 16.8789 2.09887 -24374 2 0.0 1.0 1.01839 20.1724 16.8896 2.11706 -24375 2 0.0 -1.0 0.994953 20.1518 16.8855 5.15637 -24376 2 0.0 1.0 0.968413 20.1575 16.9151 4.97943 -24377 2 0.0 -1.0 0.966602 20.1576 16.9254 8.06705 -24378 2 0.0 1.0 0.986416 20.1445 16.9113 7.72835 -24379 2 0.0 -1.0 1.03753 20.1166 16.9184 11.7379 -24380 2 0.0 1.0 0.973229 20.1159 16.933 11.3683 -24381 2 0.0 -1.0 1.02131 20.1224 16.9419 14.9634 -24382 2 0.0 1.0 0.98883 20.1628 16.9629 14.8616 -24383 2 0.0 -1.0 0.970499 20.1439 16.9244 17.8454 -24384 2 0.0 1.0 0.980732 20.1412 16.9408 17.947 -24385 2 0.0 -1.0 1.0569 20.2023 16.9741 20.336 -24386 2 0.0 1.0 1.01826 20.2234 16.9613 20.4821 -24387 2 0.0 -1.0 1.01277 20.1504 16.9564 24.6563 -24388 2 0.0 1.0 1.0172 20.124 16.9417 24.6894 -24389 2 0.0 -1.0 0.995316 20.1876 16.931 27.0289 -24390 2 0.0 1.0 1.01107 20.1762 16.9086 27.0156 -24391 2 0.0 -1.0 1.00105 20.1986 16.9082 30.3081 -24392 2 0.0 1.0 0.978351 20.1953 16.9103 30.5499 -24393 2 0.0 -1.0 0.974119 20.1443 16.9115 33.8314 -24394 2 0.0 1.0 0.975109 20.1448 16.9168 33.8196 -24395 2 0.0 -1.0 0.965712 20.1515 16.921 37.1742 -24396 2 0.0 1.0 0.967455 20.1469 16.9199 37.1956 -24397 2 0.0 -1.0 0.984312 20.1461 16.8909 40.6062 -24398 2 0.0 1.0 0.972463 20.1544 16.917 40.5822 -24399 2 0.0 -1.0 0.978686 20.1396 18.56 1.73965 -24400 2 0.0 1.0 0.975092 20.1531 18.5628 1.71364 -24401 2 0.0 -1.0 0.970044 20.162 18.5117 4.68989 -24402 2 0.0 1.0 0.973432 20.1297 18.5474 5.03713 -24403 2 0.0 -1.0 0.990547 20.1286 18.5545 7.7126 -24404 2 0.0 1.0 0.972225 20.1686 18.5166 8.23607 -24405 2 0.0 -1.0 1.01317 20.1109 18.496 10.8587 -24406 2 0.0 1.0 0.970704 20.1234 18.5514 11.2437 -24407 2 0.0 -1.0 1.01074 20.1862 18.5262 14.068 -24408 2 0.0 1.0 1.0076 20.1867 18.5604 14.0819 -24409 2 0.0 -1.0 0.997956 20.1342 18.5621 17.3729 -24410 2 0.0 1.0 1.01123 20.1396 18.5576 17.3076 -24411 2 0.0 -1.0 1.04551 20.1888 18.4961 21.5024 -24412 2 0.0 1.0 1.02115 20.2159 18.4944 21.4563 -24413 2 0.0 -1.0 0.994757 20.1145 18.5102 23.8149 -24414 2 0.0 1.0 1.0049 20.1081 18.5356 23.8184 -24415 2 0.0 -1.0 0.992032 20.1536 18.5195 27.7565 -24416 2 0.0 1.0 1.01094 20.153 18.5217 27.8641 -24417 2 0.0 -1.0 0.990682 20.2104 18.5455 30.8751 -24418 2 0.0 1.0 0.979721 20.1988 18.5535 30.7752 -24419 2 0.0 -1.0 1.03422 20.0758 18.5754 34.4164 -24420 2 0.0 1.0 1.03509 20.0672 18.5722 34.4469 -24421 2 0.0 -1.0 0.963427 20.1399 18.5391 36.934 -24422 2 0.0 1.0 0.969668 20.1388 18.5505 36.8362 -24423 2 0.0 -1.0 0.995201 20.1459 18.5872 40.5851 -24424 2 0.0 1.0 0.990752 20.1684 18.5931 40.6146 -24425 2 0.0 -1.0 1.03755 20.0925 20.2067 1.07941 -24426 2 0.0 1.0 1.03183 20.0798 20.1953 1.11539 -24427 2 0.0 -1.0 0.962525 20.1427 20.1562 4.85232 -24428 2 0.0 1.0 0.985527 20.1592 20.1469 4.51497 -24429 2 0.0 -1.0 0.972175 20.1317 20.1329 8.33256 -24430 2 0.0 1.0 0.962476 20.1349 20.1487 8.23025 -24431 2 0.0 -1.0 0.980534 20.1587 20.1616 11.0474 -24432 2 0.0 1.0 0.979005 20.1659 20.1807 10.98 -24433 2 0.0 -1.0 0.986865 20.2008 20.1131 14.7959 -24434 2 0.0 1.0 1.02257 20.171 20.1401 14.9801 -24435 2 0.0 -1.0 1.00479 20.1519 20.1525 18.1004 -24436 2 0.0 1.0 1.03285 20.1448 20.1517 18.2229 -24437 2 0.0 -1.0 0.999046 20.2092 20.0816 20.6143 -24438 2 0.0 1.0 0.988121 20.2007 20.0957 20.6795 -24439 2 0.0 -1.0 0.972459 20.1122 20.1492 24.2123 -24440 2 0.0 1.0 1.00349 20.0984 20.1418 24.5353 -24441 2 0.0 -1.0 0.989361 20.12 20.1282 27.0707 -24442 2 0.0 1.0 0.983137 20.1215 20.1381 27.1441 -24443 2 0.0 -1.0 0.996084 20.2058 20.1338 30.3079 -24444 2 0.0 1.0 0.999454 20.2214 20.1648 30.2928 -24445 2 0.0 -1.0 1.01687 20.1236 20.1187 33.4123 -24446 2 0.0 1.0 1.01232 20.1115 20.127 33.4498 -24447 2 0.0 -1.0 0.963822 20.163 20.143 37.1656 -24448 2 0.0 1.0 0.976511 20.1477 20.137 37.3563 -24449 2 0.0 -1.0 1.05296 20.1434 20.1832 39.7286 -24450 2 0.0 1.0 1.04004 20.1513 20.1926 39.7891 -24451 2 0.0 -1.0 1.04096 20.1237 21.7394 2.13157 -24452 2 0.0 1.0 1.05195 20.116 21.7449 2.20251 -24453 2 0.0 -1.0 0.984217 20.1461 21.7907 4.57054 -24454 2 0.0 1.0 0.970632 20.1489 21.7781 4.87203 -24455 2 0.0 -1.0 0.962847 20.1812 21.7632 7.95086 -24456 2 0.0 1.0 0.966758 20.1749 21.7633 7.96165 -24457 2 0.0 -1.0 1.01728 20.142 21.7521 11.714 -24458 2 0.0 1.0 1.00272 20.1697 21.723 11.6943 -24459 2 0.0 -1.0 0.965542 20.1312 21.7583 14.5741 -24460 2 0.0 1.0 0.99497 20.155 21.7532 14.2483 -24461 2 0.0 -1.0 0.986959 20.1248 21.7425 17.3927 -24462 2 0.0 1.0 1.01151 20.1385 21.7411 17.3165 -24463 2 0.0 -1.0 0.970873 20.1418 21.7539 20.8783 -24464 2 0.0 1.0 0.972939 20.1698 21.7481 21.0839 -24465 2 0.0 -1.0 0.992398 20.1911 21.809 24.5136 -24466 2 0.0 1.0 0.971861 20.1543 21.7833 24.242 -24467 2 0.0 -1.0 0.972976 20.1237 21.7795 27.524 -24468 2 0.0 1.0 0.974456 20.1203 21.7715 27.5632 -24469 2 0.0 -1.0 0.981542 20.196 21.7356 30.7558 -24470 2 0.0 1.0 0.999969 20.2271 21.7313 30.9577 -24471 2 0.0 -1.0 1.00693 20.1047 21.7507 34.2294 -24472 2 0.0 1.0 1.01639 20.1075 21.7534 34.2699 -24473 2 0.0 -1.0 0.96939 20.1795 21.7486 36.8398 -24474 2 0.0 1.0 0.975596 20.1871 21.7417 36.8042 -24475 2 0.0 -1.0 1.049 20.1081 21.7525 40.8401 -24476 2 0.0 1.0 1.03585 20.1074 21.7563 40.7829 -24477 2 0.0 -1.0 1.01385 20.1382 23.3653 1.22767 -24478 2 0.0 1.0 1.01954 20.1405 23.3665 1.23823 -24479 2 0.0 -1.0 1.02059 20.1405 23.4123 5.29858 -24480 2 0.0 1.0 1.01204 20.153 23.4471 5.27533 -24481 2 0.0 -1.0 0.973196 20.126 23.3828 8.23607 -24482 2 0.0 1.0 0.983571 20.1022 23.4116 8.29793 -24483 2 0.0 -1.0 0.995165 20.0995 23.3462 10.978 -24484 2 0.0 1.0 0.969195 20.1415 23.3582 11.2846 -24485 2 0.0 -1.0 0.964938 20.1646 23.4151 14.5186 -24486 2 0.0 1.0 0.985758 20.1645 23.3856 14.7631 -24487 2 0.0 -1.0 0.963205 20.1668 23.3752 17.7884 -24488 2 0.0 1.0 0.989747 20.1538 23.3437 18.0341 -24489 2 0.0 -1.0 0.969987 20.1249 23.358 21.1794 -24490 2 0.0 1.0 0.964713 20.1464 23.3864 21.1018 -24491 2 0.0 -1.0 1.00492 20.2048 23.4003 23.7608 -24492 2 0.0 1.0 1.00346 20.2106 23.4287 23.773 -24493 2 0.0 -1.0 0.998957 20.1461 23.3986 27.1062 -24494 2 0.0 1.0 0.992563 20.1331 23.4021 27.1838 -24495 2 0.0 -1.0 0.97712 20.147 23.3653 30.5824 -24496 2 0.0 1.0 0.981323 20.1626 23.3662 30.5262 -24497 2 0.0 -1.0 1.00321 20.1644 23.3381 33.4263 -24498 2 0.0 1.0 1.03389 20.1631 23.3504 33.3234 -24499 2 0.0 -1.0 0.969012 20.1546 23.3632 37.1943 -24500 2 0.0 1.0 0.967145 20.1467 23.3664 37.119 -24501 2 0.0 -1.0 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1.01151 24.9969 25.0022 27.0326 -26549 2 0.0 -1.0 0.971603 24.9444 24.9862 30.4572 -26550 2 0.0 1.0 0.966982 24.9489 25.0053 30.5822 -26551 2 0.0 -1.0 0.959408 24.9845 25.0021 33.7375 -26552 2 0.0 1.0 0.989336 25.0037 25.0126 33.554 -26553 2 0.0 -1.0 0.964644 24.954 24.9649 37.1888 -26554 2 0.0 1.0 0.961046 24.9709 24.9605 37.0063 -26555 2 0.0 -1.0 1.01657 25.0026 25.044 39.8025 -26556 2 0.0 1.0 1.0021 24.9707 25.0209 39.9313 -26557 2 0.0 -1.0 0.988052 25.0165 26.5994 1.38503 -26558 2 0.0 1.0 0.976507 24.9663 26.6043 1.68825 -26559 2 0.0 -1.0 0.976847 24.9533 26.6283 4.64229 -26560 2 0.0 1.0 0.974273 24.941 26.5945 4.66714 -26561 2 0.0 -1.0 0.970544 24.9796 26.588 7.84702 -26562 2 0.0 1.0 1.01107 24.9677 26.6178 7.67768 -26563 2 0.0 -1.0 1.01305 24.9575 26.6468 11.7711 -26564 2 0.0 1.0 1.05457 24.9702 26.586 11.9034 -26565 2 0.0 -1.0 0.981586 25.0302 26.6066 14.8436 -26566 2 0.0 1.0 0.992877 25.0561 26.616 14.9321 -26567 2 0.0 -1.0 0.965706 24.9697 26.5987 17.5607 -26568 2 0.0 1.0 0.960213 24.9763 26.6137 17.6495 -26569 2 0.0 -1.0 1.01224 24.9869 26.6091 21.3733 -26570 2 0.0 1.0 0.993802 24.9764 26.5893 21.3392 -26571 2 0.0 -1.0 0.983038 25.0213 26.6047 23.892 -26572 2 0.0 1.0 0.973442 25.0221 26.6116 23.964 -26573 2 0.0 -1.0 1.02513 25.0057 26.5809 27.8043 -26574 2 0.0 1.0 1.00432 25.0082 26.6014 27.7431 -26575 2 0.0 -1.0 0.981372 24.9322 26.6075 30.8185 -26576 2 0.0 1.0 0.975332 24.9503 26.6109 30.835 -26577 2 0.0 -1.0 0.962275 25.0016 26.6116 33.8357 -26578 2 0.0 1.0 0.998839 25.0269 26.6161 34.237 -26579 2 0.0 -1.0 0.967953 24.9675 26.5849 36.9097 -26580 2 0.0 1.0 0.963982 24.9493 26.5856 36.9621 -26581 2 0.0 -1.0 1.04797 24.9875 26.5972 40.851 -26582 2 0.0 1.0 1.03358 24.9808 26.5967 40.8343 -26583 2 0.0 -1.0 0.985642 25.0326 28.247 1.87331 -26584 2 0.0 1.0 0.974013 25.0207 28.2531 1.79795 -26585 2 0.0 -1.0 0.998012 24.9417 28.2357 5.1854 -26586 2 0.0 1.0 0.97296 24.9486 28.238 5.05668 -26587 2 0.0 -1.0 0.980063 24.9487 28.2159 7.84785 -26588 2 0.0 1.0 1.03081 25.0039 28.2136 8.58826 -26589 2 0.0 -1.0 1.03393 24.9825 28.1875 10.751 -26590 2 0.0 1.0 1.01215 24.9927 28.1438 10.8611 -26591 2 0.0 -1.0 0.972289 24.9872 28.1909 14.2968 -26592 2 0.0 1.0 0.97198 24.9948 28.1833 14.3074 -26593 2 0.0 -1.0 0.970299 24.9925 28.2432 17.4899 -26594 2 0.0 1.0 0.970703 24.9822 28.2546 17.5103 -26595 2 0.0 -1.0 1.01647 25.0207 28.1687 20.4357 -26596 2 0.0 1.0 0.98621 25.0063 28.1685 20.5862 -26597 2 0.0 -1.0 0.989225 25.0424 28.2128 24.4903 -26598 2 0.0 1.0 0.967492 25.0173 28.2239 24.3546 -26599 2 0.0 -1.0 1.02141 24.985 28.1798 26.961 -26600 2 0.0 1.0 1.01219 24.9901 28.2108 27.0058 -26601 2 0.0 -1.0 0.985945 24.9423 28.2132 30.3367 -26602 2 0.0 1.0 0.97481 24.9493 28.2261 30.4072 -26603 2 0.0 -1.0 0.97993 24.9892 28.2415 34.0758 -26604 2 0.0 1.0 0.996607 25.0177 28.2176 33.5368 -26605 2 0.0 -1.0 0.964299 24.9809 28.2286 36.8892 -26606 2 0.0 1.0 0.962725 24.9743 28.2177 37.0245 -26607 2 0.0 -1.0 1.03534 24.9822 28.1598 39.8275 -26608 2 0.0 1.0 1.01519 24.9624 28.1598 39.8799 -26609 2 0.0 -1.0 1.0021 25.051 29.8602 1.2521 -26610 2 0.0 1.0 1.0032 25.0408 29.875 1.24883 -26611 2 0.0 -1.0 1.01709 25.0149 29.8327 4.42942 -26612 2 0.0 1.0 0.981943 25.0091 29.8592 4.6684 -26613 2 0.0 -1.0 0.972348 24.9823 29.8218 8.10239 -26614 2 0.0 1.0 1.00328 25.0319 29.7807 7.70567 -26615 2 0.0 -1.0 1.02433 25.0119 29.8069 11.6535 -26616 2 0.0 1.0 0.977556 25.0035 29.8119 11.221 -26617 2 0.0 -1.0 0.967036 24.9456 29.8418 14.4199 -26618 2 0.0 1.0 0.968577 24.9468 29.8207 14.4305 -26619 2 0.0 -1.0 0.985163 24.9159 29.8232 18.0684 -26620 2 0.0 1.0 0.995757 24.9047 29.8067 18.1488 -26621 2 0.0 -1.0 0.968953 24.9627 29.7875 20.9946 -26622 2 0.0 1.0 0.970633 24.9474 29.8022 20.918 -26623 2 0.0 -1.0 0.975368 24.9973 29.8372 23.9526 -26624 2 0.0 1.0 0.966545 24.992 29.8426 24.0336 -26625 2 0.0 -1.0 0.986589 24.9862 29.8054 27.6569 -26626 2 0.0 1.0 0.992687 25.0144 29.7902 27.7572 -26627 2 0.0 -1.0 0.979922 24.9357 29.7969 30.8927 -26628 2 0.0 1.0 0.979171 24.9446 29.8025 30.949 -26629 2 0.0 -1.0 0.993642 24.9868 29.8243 33.4808 -26630 2 0.0 1.0 1.00387 25.0086 29.811 34.2656 -26631 2 0.0 -1.0 0.965571 24.9937 29.8183 37.2669 -26632 2 0.0 1.0 0.963404 24.9921 29.8339 37.2424 -26633 2 0.0 -1.0 0.997064 24.9942 29.7728 40.6333 -26634 2 0.0 1.0 0.971898 24.9909 29.7654 40.5017 -26635 2 0.0 -1.0 1.01823 25.0294 31.4384 2.10446 -26636 2 0.0 1.0 1.03289 25.0474 31.4318 2.18881 -26637 2 0.0 -1.0 1.01901 25.0592 31.4479 5.25498 -26638 2 0.0 1.0 1.02029 25.056 31.4762 5.26629 -26639 2 0.0 -1.0 0.977906 24.9539 31.4605 7.89801 -26640 2 0.0 1.0 0.973709 24.9927 31.4121 8.16556 -26641 2 0.0 -1.0 1.03804 25.0308 31.4132 10.7947 -26642 2 0.0 1.0 0.987429 24.9966 31.4229 11.5565 -26643 2 0.0 -1.0 0.989093 24.9358 31.4355 14.8347 -26644 2 0.0 1.0 0.995795 24.976 31.4517 14.8587 -26645 2 0.0 -1.0 0.966312 25.0076 31.4041 17.6678 -26646 2 0.0 1.0 0.96777 24.9911 31.4168 17.6475 -26647 2 0.0 -1.0 0.963324 24.9813 31.4444 20.8891 -26648 2 0.0 1.0 0.970075 24.9634 31.4463 21.0993 -26649 2 0.0 -1.0 0.98825 24.981 31.4746 24.4732 -26650 2 0.0 1.0 0.991521 24.9715 31.4768 24.5185 -26651 2 0.0 -1.0 0.980833 24.995 31.4851 27.6209 -26652 2 0.0 1.0 0.969846 24.9837 31.4725 27.5238 -26653 2 0.0 -1.0 0.97545 24.9894 31.461 30.7051 -26654 2 0.0 1.0 0.97181 24.9837 31.4601 30.7258 -26655 2 0.0 -1.0 0.98695 24.9925 31.4107 34.1143 -26656 2 0.0 1.0 0.976287 24.9849 31.4094 33.686 -26657 2 0.0 -1.0 0.964082 24.9525 31.429 37.102 -26658 2 0.0 1.0 0.966395 24.9666 31.4379 37.1901 -26659 2 0.0 -1.0 0.975444 24.9985 31.3995 40.0874 -26660 2 0.0 1.0 0.961771 24.9703 31.4292 40.3295 -26661 2 0.0 -1.0 0.989493 25.0019 33.0034 1.27656 -26662 2 0.0 1.0 0.987417 24.9953 32.9931 1.32366 -26663 2 0.0 -1.0 1.00844 25.0348 33.0383 4.41867 -26664 2 0.0 1.0 1.05069 25.0093 33.0682 4.30032 -26665 2 0.0 -1.0 1.01205 24.9377 33.0639 8.51953 -26666 2 0.0 1.0 0.992588 24.9584 33.0728 8.4352 -26667 2 0.0 -1.0 0.991423 25.0471 33.0402 11.5132 -26668 2 0.0 1.0 0.972715 25.0315 33.0607 11.2225 -26669 2 0.0 -1.0 0.968019 24.9801 33.0395 14.4233 -26670 2 0.0 1.0 1.00572 24.978 33.0367 14.0962 -26671 2 0.0 -1.0 0.956756 24.9749 33.0568 17.7027 -26672 2 0.0 1.0 0.955197 24.9829 33.0458 17.6974 -26673 2 0.0 -1.0 0.962434 24.9874 33.0507 21.1594 -26674 2 0.0 1.0 0.964081 24.9959 33.0679 21.198 -26675 2 0.0 -1.0 1.03799 24.9609 33.0752 23.5793 -26676 2 0.0 1.0 1.02544 24.9539 33.059 23.6397 -26677 2 0.0 -1.0 1.0584 24.9656 33.083 26.7828 -26678 2 0.0 1.0 1.01087 24.9376 33.0679 26.9897 -26679 2 0.0 -1.0 1.0308 25.0569 33.0909 30.1219 -26680 2 0.0 1.0 1.01415 25.0513 33.0853 30.1897 -26681 2 0.0 -1.0 0.970612 24.9896 33.0638 33.8022 -26682 2 0.0 1.0 0.980252 24.9783 33.067 34.0897 -26683 2 0.0 -1.0 0.963176 24.9772 33.0777 37.1042 -26684 2 0.0 1.0 0.968044 24.9682 33.0567 36.982 -26685 2 0.0 -1.0 0.976743 24.9595 33.0762 40.1186 -26686 2 0.0 1.0 0.960929 24.992 33.054 40.3302 -26687 2 0.0 -1.0 0.966317 24.9611 34.6423 1.54905 -26688 2 0.0 1.0 0.972037 24.9618 34.6449 1.48423 -26689 2 0.0 -1.0 0.997531 25.0044 34.6336 5.16777 -26690 2 0.0 1.0 1.06911 25.0072 34.6369 5.43208 -26691 2 0.0 -1.0 0.991483 24.9887 34.6125 7.69843 -26692 2 0.0 1.0 0.978177 24.9922 34.6274 7.80135 -26693 2 0.0 -1.0 0.97777 24.9662 34.6975 11.4555 -26694 2 0.0 1.0 0.985791 24.963 34.6909 11.5983 -26695 2 0.0 -1.0 0.999227 24.9991 34.6657 14.1155 -26696 2 0.0 1.0 0.996023 24.9828 34.6268 14.8419 -26697 2 0.0 -1.0 0.966396 25.0121 34.6695 17.4971 -26698 2 0.0 1.0 0.962803 25.0189 34.6726 17.6433 -26699 2 0.0 -1.0 0.970376 25.0001 34.6659 20.9991 -26700 2 0.0 1.0 0.964355 25.011 34.6417 20.7766 -26701 2 0.0 -1.0 1.00772 24.97 34.6192 24.6121 -26702 2 0.0 1.0 0.990876 24.9796 34.6064 24.54 -26703 2 0.0 -1.0 1.0471 25.0061 34.635 27.9154 -26704 2 0.0 1.0 1.01913 24.9753 34.6257 27.8523 -26705 2 0.0 -1.0 1.04513 24.9937 34.6538 31.1644 -26706 2 0.0 1.0 1.02723 24.9951 34.6249 31.1408 -26707 2 0.0 -1.0 1.00718 24.9287 34.7177 33.38 -26708 2 0.0 1.0 1.00543 24.9855 34.694 33.4386 -26709 2 0.0 -1.0 0.980296 24.9945 34.6867 36.7409 -26710 2 0.0 1.0 0.967266 25.0061 34.6881 36.8906 -26711 2 0.0 -1.0 1.02503 24.9951 34.6851 40.7599 -26712 2 0.0 1.0 0.967879 24.9966 34.6789 40.333 -26713 2 0.0 -1.0 0.968341 24.9782 36.2918 1.49728 -26714 2 0.0 1.0 0.965528 24.9777 36.3011 1.56259 -26715 2 0.0 -1.0 0.966149 25.0023 36.2386 4.74261 -26716 2 0.0 1.0 1.01521 24.9974 36.2257 4.4465 -26717 2 0.0 -1.0 0.960493 24.9685 36.2707 7.94196 -26718 2 0.0 1.0 0.965602 24.9774 36.2903 7.84168 -26719 2 0.0 -1.0 1.00187 24.9319 36.2778 10.8542 -26720 2 0.0 1.0 0.989183 24.9427 36.2803 10.9655 -26721 2 0.0 -1.0 0.980574 24.9584 36.2606 14.7451 -26722 2 0.0 1.0 0.964848 24.9756 36.2511 14.5227 -26723 2 0.0 -1.0 0.961954 25.0033 36.2647 17.9116 -26724 2 0.0 1.0 0.96536 25.0259 36.28 17.9124 -26725 2 0.0 -1.0 1.03574 24.9482 36.308 20.4123 -26726 2 0.0 1.0 0.982608 24.9631 36.2789 20.668 -26727 2 0.0 -1.0 0.982303 24.9932 36.2489 24.0071 -26728 2 0.0 1.0 0.981908 25.016 36.2767 24.3183 -26729 2 0.0 -1.0 1.03002 25.0114 36.2534 26.9457 -26730 2 0.0 1.0 0.986759 25.0048 36.2492 27.1469 -26731 2 0.0 -1.0 1.03077 24.9573 36.2187 30.1167 -26732 2 0.0 1.0 0.996167 24.9707 36.209 30.253 -26733 2 0.0 -1.0 1.00775 24.9767 36.2561 34.3387 -26734 2 0.0 1.0 1.02197 24.9999 36.2788 34.369 -26735 2 0.0 -1.0 0.984152 25.0123 36.2623 37.4168 -26736 2 0.0 1.0 0.99225 25.0064 36.2856 37.4803 -26737 2 0.0 -1.0 1.00715 25.0073 36.2544 39.9247 -26738 2 0.0 1.0 0.983441 24.978 36.2924 40.507 -26739 2 0.0 -1.0 1.0187 24.9196 37.909 2.12428 -26740 2 0.0 1.0 1.0117 24.947 37.8949 2.14003 -26741 2 0.0 -1.0 0.985262 24.9533 37.8717 4.60078 -26742 2 0.0 1.0 1.00041 24.9908 37.8391 5.20826 -26743 2 0.0 -1.0 0.961001 24.9642 37.8764 8.19999 -26744 2 0.0 1.0 0.965273 24.9845 37.8803 8.29094 -26745 2 0.0 -1.0 0.984555 24.9661 37.8522 11.4138 -26746 2 0.0 1.0 0.983209 24.969 37.8531 11.5149 -26747 2 0.0 -1.0 0.989237 24.9895 37.9057 14.198 -26748 2 0.0 1.0 0.992849 24.9867 37.9227 14.1757 -26749 2 0.0 -1.0 0.957464 24.9889 37.8716 17.6347 -26750 2 0.0 1.0 0.973904 24.9741 37.8975 17.4948 -26751 2 0.0 -1.0 1.02326 24.9682 37.8301 21.4417 -26752 2 0.0 1.0 0.972817 24.9736 37.852 21.2227 -26753 2 0.0 -1.0 0.99804 25.0224 37.9385 23.8305 -26754 2 0.0 1.0 1.02034 25.0067 37.9425 23.7529 -26755 2 0.0 -1.0 1.00516 25.0247 37.8848 27.7368 -26756 2 0.0 1.0 0.975478 25.0026 37.8897 27.5584 -26757 2 0.0 -1.0 0.985054 24.9624 37.8236 30.8264 -26758 2 0.0 1.0 0.969128 24.9891 37.8456 30.6043 -26759 2 0.0 -1.0 0.967997 25.0012 37.851 33.7458 -26760 2 0.0 1.0 1.00639 25.0023 37.8649 33.4628 -26761 2 0.0 -1.0 0.968113 24.9818 37.8785 36.8757 -26762 2 0.0 1.0 0.996253 24.9872 37.8765 36.7203 -26763 2 0.0 -1.0 0.986958 24.9864 37.9335 40.0382 -26764 2 0.0 1.0 1.02042 25.0091 37.9328 39.8405 -26765 2 0.0 -1.0 1.00504 24.906 39.4349 1.14743 -26766 2 0.0 1.0 1.00566 24.922 39.4521 1.16321 -26767 2 0.0 -1.0 0.9947 24.9622 39.4996 5.10342 -26768 2 0.0 1.0 0.982965 24.9759 39.4693 4.6145 -26769 2 0.0 -1.0 0.972708 24.9719 39.4987 8.21827 -26770 2 0.0 1.0 0.976546 24.9794 39.5049 8.235 -26771 2 0.0 -1.0 0.988527 25.0554 39.5389 11.5042 -26772 2 0.0 1.0 0.978542 25.0459 39.5151 11.4884 -26773 2 0.0 -1.0 1.02931 24.9539 39.5031 15.0017 -26774 2 0.0 1.0 1.03513 24.962 39.5046 15.0693 -26775 2 0.0 -1.0 0.96142 24.9958 39.4984 17.8569 -26776 2 0.0 1.0 0.986742 24.9752 39.4885 18.1203 -26777 2 0.0 -1.0 0.968928 24.9927 39.4468 20.8297 -26778 2 0.0 1.0 0.964099 24.9971 39.4916 21.0661 -26779 2 0.0 -1.0 1.02512 24.9899 39.5338 24.6458 -26780 2 0.0 1.0 1.04879 24.9618 39.5384 24.7276 -26781 2 0.0 -1.0 1.02547 25.0356 39.5167 26.9264 -26782 2 0.0 1.0 0.986181 25.0269 39.5198 27.1752 -26783 2 0.0 -1.0 0.98 25.0304 39.4773 30.5326 -26784 2 0.0 1.0 0.993913 25.0325 39.4659 30.9313 -26785 2 0.0 -1.0 0.966172 24.9834 39.4862 33.9828 -26786 2 0.0 1.0 1.00136 24.9699 39.4739 34.2864 -26787 2 0.0 -1.0 0.968306 24.9612 39.4721 37.2564 -26788 2 0.0 1.0 1.0181 24.9261 39.4809 37.5658 -26789 2 0.0 -1.0 1.03959 25.0379 39.5229 40.8771 -26790 2 0.0 1.0 1.04123 25.0055 39.4815 40.8881 -26791 2 0.0 -1.0 0.982377 25.0104 41.1071 1.53972 -26792 2 0.0 1.0 0.987223 24.9572 41.07 1.82074 -26793 2 0.0 -1.0 0.999758 25.0261 41.1086 4.48907 -26794 2 0.0 1.0 0.973302 24.9864 41.1014 4.96174 -26795 2 0.0 -1.0 0.979996 24.9699 41.1199 7.80456 -26796 2 0.0 1.0 0.987321 24.9802 41.1152 7.77976 -26797 2 0.0 -1.0 1.0135 25.0322 41.145 10.8539 -26798 2 0.0 1.0 0.984412 25.0299 41.103 10.982 -26799 2 0.0 -1.0 1.02807 24.9769 41.0921 13.9905 -26800 2 0.0 1.0 0.989275 24.9909 41.066 14.1862 -26801 2 0.0 -1.0 0.969509 24.9943 41.1149 17.854 -26802 2 0.0 1.0 0.963605 25.0047 41.0937 17.6626 -26803 2 0.0 -1.0 0.964378 24.9816 41.1029 20.8918 -26804 2 0.0 1.0 0.972214 24.9722 41.1335 21.174 -26805 2 0.0 -1.0 1.04331 24.9617 41.1206 23.6551 -26806 2 0.0 1.0 1.05632 24.9483 41.1119 23.6239 -26807 2 0.0 -1.0 1.0223 25.0317 41.0699 27.9024 -26808 2 0.0 1.0 1.00171 25.0207 41.0878 27.8614 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1.33127 -27651 2 0.0 -1.0 1.00203 28.1826 10.4535 4.43976 -27652 2 0.0 1.0 1.01459 28.2564 10.4685 5.23426 -27653 2 0.0 -1.0 0.970729 28.2073 10.4664 8.22044 -27654 2 0.0 1.0 0.977565 28.1828 10.4569 8.25012 -27655 2 0.0 -1.0 1.01545 28.2365 10.5065 11.6385 -27656 2 0.0 1.0 0.974083 28.2291 10.4893 11.3858 -27657 2 0.0 -1.0 0.967878 28.227 10.4883 14.6971 -27658 2 0.0 1.0 0.958947 28.2328 10.4726 14.577 -27659 2 0.0 -1.0 0.980123 28.2112 10.4907 17.4536 -27660 2 0.0 1.0 0.966729 28.2142 10.4915 17.5795 -27661 2 0.0 -1.0 1.01329 28.2609 10.5079 20.4881 -27662 2 0.0 1.0 1.0095 28.2174 10.5125 20.5312 -27663 2 0.0 -1.0 0.966382 28.2381 10.4751 24.1302 -27664 2 0.0 1.0 0.974418 28.2408 10.4726 24.3398 -27665 2 0.0 -1.0 0.984213 28.248 10.4734 27.376 -27666 2 0.0 1.0 1.04876 28.2481 10.4531 26.9224 -27667 2 0.0 -1.0 0.991397 28.2005 10.482 30.9501 -27668 2 0.0 1.0 1.01303 28.206 10.4646 31.0813 -27669 2 0.0 -1.0 1.00099 28.1741 10.4819 34.141 -27670 2 0.0 1.0 0.982197 28.175 10.4639 33.6062 -27671 2 0.0 -1.0 0.978632 28.2372 10.4801 36.7803 -27672 2 0.0 1.0 0.973635 28.208 10.4669 36.8331 -27673 2 0.0 -1.0 1.00062 28.2418 10.5479 39.9441 -27674 2 0.0 1.0 0.985536 28.2503 10.5182 40.089 -27675 2 0.0 -1.0 1.01938 28.1865 12.1094 2.0147 -27676 2 0.0 1.0 0.962633 28.1979 12.076 1.69284 -27677 2 0.0 -1.0 0.978718 28.2374 12.0791 4.97651 -27678 2 0.0 1.0 0.985396 28.2533 12.1017 4.66406 -27679 2 0.0 -1.0 0.97328 28.2311 12.0926 7.96125 -27680 2 0.0 1.0 0.99165 28.2171 12.15 8.42518 -27681 2 0.0 -1.0 1.07151 28.1868 12.1333 10.6718 -27682 2 0.0 1.0 1.00812 28.1661 12.1431 10.9443 -27683 2 0.0 -1.0 0.95718 28.2166 12.0909 14.5115 -27684 2 0.0 1.0 0.956967 28.2275 12.1063 14.5405 -27685 2 0.0 -1.0 0.995785 28.2562 12.0987 18.1138 -27686 2 0.0 1.0 0.976323 28.2468 12.0797 18.0106 -27687 2 0.0 -1.0 1.00725 28.2093 12.0644 21.3348 -27688 2 0.0 1.0 1.00867 28.1787 12.0718 21.3688 -27689 2 0.0 -1.0 0.968781 28.2273 12.1273 24.194 -27690 2 0.0 1.0 0.981507 28.2289 12.1532 24.4523 -27691 2 0.0 -1.0 1.00061 28.2026 12.1262 27.1859 -27692 2 0.0 1.0 1.01118 28.2426 12.0623 27.7003 -27693 2 0.0 -1.0 1.03156 28.2014 12.0957 30.1363 -27694 2 0.0 1.0 0.991747 28.2034 12.0694 30.3896 -27695 2 0.0 -1.0 1.00155 28.1765 12.1045 33.5003 -27696 2 0.0 1.0 0.965323 28.2103 12.0817 33.8224 -27697 2 0.0 -1.0 0.983315 28.2243 12.0715 37.4165 -27698 2 0.0 1.0 0.964465 28.2115 12.0759 37.2718 -27699 2 0.0 -1.0 1.04723 28.2693 12.101 40.8706 -27700 2 0.0 1.0 1.04656 28.2611 12.0985 40.8967 -27701 2 0.0 -1.0 1.03096 28.1921 13.7103 1.15312 -27702 2 0.0 1.0 0.971748 28.1933 13.7 1.74513 -27703 2 0.0 -1.0 0.977787 28.2228 13.7514 5.05724 -27704 2 0.0 1.0 1.01033 28.2459 13.7409 5.24064 -27705 2 0.0 -1.0 0.969277 28.2299 13.741 7.98921 -27706 2 0.0 1.0 1.0147 28.2404 13.708 7.66328 -27707 2 0.0 -1.0 1.07259 28.1837 13.7158 11.9097 -27708 2 0.0 1.0 1.04536 28.1697 13.7325 11.8505 -27709 2 0.0 -1.0 0.982602 28.21 13.709 14.224 -27710 2 0.0 1.0 0.972179 28.2033 13.7413 14.648 -27711 2 0.0 -1.0 0.998617 28.2774 13.67 17.3724 -27712 2 0.0 1.0 0.976343 28.2576 13.6717 17.5417 -27713 2 0.0 -1.0 0.972392 28.1969 13.6964 20.8803 -27714 2 0.0 1.0 0.977015 28.187 13.6922 20.7707 -27715 2 0.0 -1.0 1.00537 28.1876 13.7172 23.6878 -27716 2 0.0 1.0 1.03568 28.1974 13.7105 23.5905 -27717 2 0.0 -1.0 1.02625 28.1765 13.7554 27.9001 -27718 2 0.0 1.0 0.998586 28.1857 13.7565 27.8169 -27719 2 0.0 -1.0 1.01139 28.1719 13.6887 30.9901 -27720 2 0.0 1.0 0.981745 28.1737 13.716 30.8374 -27721 2 0.0 -1.0 1.03127 28.2373 13.6981 34.3654 -27722 2 0.0 1.0 0.989464 28.2277 13.7057 34.2739 -27723 2 0.0 -1.0 0.972445 28.2135 13.6921 36.906 -27724 2 0.0 1.0 0.975058 28.2167 13.7211 37.2041 -27725 2 0.0 -1.0 1.02875 28.2313 13.6626 39.8662 -27726 2 0.0 1.0 1.0306 28.2355 13.6668 39.8545 -27727 2 0.0 -1.0 1.0247 28.2276 15.3148 2.04176 -27728 2 0.0 1.0 0.98706 28.2322 15.3655 1.89298 -27729 2 0.0 -1.0 1.01936 28.299 15.316 4.34044 -27730 2 0.0 1.0 1.04468 28.295 15.3487 4.29487 -27731 2 0.0 -1.0 0.995292 28.2128 15.3797 8.38519 -27732 2 0.0 1.0 1.01144 28.2458 15.3439 8.46377 -27733 2 0.0 -1.0 1.07556 28.2248 15.2933 10.6565 -27734 2 0.0 1.0 1.04886 28.2002 15.2955 10.7582 -27735 2 0.0 -1.0 0.988889 28.2045 15.3334 14.7556 -27736 2 0.0 1.0 1.02094 28.182 15.3472 14.0943 -27737 2 0.0 -1.0 0.978516 28.2584 15.2855 17.8686 -27738 2 0.0 1.0 0.970172 28.23 15.2964 17.8367 -27739 2 0.0 -1.0 1.0169 28.2223 15.3628 20.4855 -27740 2 0.0 1.0 0.968847 28.2068 15.3067 21.0372 -27741 2 0.0 -1.0 0.971975 28.2303 15.2693 24.4217 -27742 2 0.0 1.0 0.976725 28.2163 15.2666 24.4323 -27743 2 0.0 -1.0 1.04588 28.2409 15.2906 26.8319 -27744 2 0.0 1.0 1.04573 28.2561 15.2907 26.8203 -27745 2 0.0 -1.0 1.01052 28.1889 15.3196 30.194 -27746 2 0.0 1.0 0.995683 28.1631 15.3162 30.248 -27747 2 0.0 -1.0 0.997179 28.2238 15.2908 33.4853 -27748 2 0.0 1.0 0.967906 28.2152 15.2861 33.6811 -27749 2 0.0 -1.0 0.998809 28.2327 15.3782 36.7579 -27750 2 0.0 1.0 1.02246 28.2123 15.3676 36.6722 -27751 2 0.0 -1.0 1.00824 28.2101 15.2964 40.649 -27752 2 0.0 1.0 1.00254 28.2275 15.294 40.6591 -27753 2 0.0 -1.0 1.01334 28.2487 16.9141 1.16923 -27754 2 0.0 1.0 1.0201 28.2347 16.9518 1.13421 -27755 2 0.0 -1.0 0.993822 28.2767 16.8918 5.06463 -27756 2 0.0 1.0 1.05503 28.2785 16.9062 5.4321 -27757 2 0.0 -1.0 1.05776 28.2221 16.9348 7.43911 -27758 2 0.0 1.0 1.0384 28.2505 16.9556 7.52981 -27759 2 0.0 -1.0 1.06663 28.1978 16.9189 11.8341 -27760 2 0.0 1.0 1.04869 28.1986 16.936 11.7882 -27761 2 0.0 -1.0 0.996009 28.1869 16.9103 14.0379 -27762 2 0.0 1.0 1.03791 28.1908 16.942 15.0384 -27763 2 0.0 -1.0 0.984159 28.2621 16.9456 17.4665 -27764 2 0.0 1.0 0.97767 28.2568 16.9449 17.4954 -27765 2 0.0 -1.0 1.03892 28.2333 16.9268 21.4645 -27766 2 0.0 1.0 0.965099 28.2091 16.9194 21.0327 -27767 2 0.0 -1.0 0.988567 28.2033 16.9221 24.4252 -27768 2 0.0 1.0 0.98148 28.2042 16.9391 24.3692 -27769 2 0.0 -1.0 0.998752 28.2744 16.8915 27.6829 -27770 2 0.0 1.0 0.996222 28.2428 16.8576 27.7048 -27771 2 0.0 -1.0 0.99906 28.2063 16.9059 31.0375 -27772 2 0.0 1.0 0.988925 28.1819 16.907 31.0112 -27773 2 0.0 -1.0 0.971768 28.2329 16.9146 34.0361 -27774 2 0.0 1.0 0.960812 28.2316 16.9229 33.9134 -27775 2 0.0 -1.0 1.0354 28.2605 16.9582 37.5809 -27776 2 0.0 1.0 1.0547 28.2474 16.9434 37.6416 -27777 2 0.0 -1.0 1.01254 28.2352 16.9599 39.9423 -27778 2 0.0 1.0 0.99406 28.2544 16.9613 40.073 -27779 2 0.0 -1.0 0.98893 28.2255 18.544 1.84365 -27780 2 0.0 1.0 1.01314 28.2017 18.5526 2.01455 -27781 2 0.0 -1.0 0.979733 28.1985 18.5313 4.76291 -27782 2 0.0 1.0 1.03838 28.2459 18.5123 4.36781 -27783 2 0.0 -1.0 1.01016 28.2303 18.4942 8.49156 -27784 2 0.0 1.0 1.02076 28.2396 18.5246 8.54688 -27785 2 0.0 -1.0 1.06324 28.2073 18.5393 10.7031 -27786 2 0.0 1.0 1.05194 28.2098 18.5485 10.7551 -27787 2 0.0 -1.0 0.968715 28.2099 18.5366 14.4118 -27788 2 0.0 1.0 1.01472 28.2137 18.5308 14.1128 -27789 2 0.0 -1.0 0.999146 28.2472 18.522 18.0928 -27790 2 0.0 1.0 0.99366 28.2517 18.5316 18.1288 -27791 2 0.0 -1.0 1.03168 28.2015 18.4881 20.4536 -27792 2 0.0 1.0 0.97177 28.197 18.5253 20.7765 -27793 2 0.0 -1.0 1.00749 28.2082 18.545 23.7842 -27794 2 0.0 1.0 1.0079 28.2083 18.5502 23.8004 -27795 2 0.0 -1.0 0.983674 28.2379 18.5583 27.2153 -27796 2 0.0 1.0 0.973634 28.2054 18.5446 27.5632 -27797 2 0.0 -1.0 0.971243 28.2263 18.5048 30.4199 -27798 2 0.0 1.0 0.969521 28.2432 18.4999 30.5235 -27799 2 0.0 -1.0 0.987509 28.2178 18.5293 33.5353 -27800 2 0.0 1.0 0.963188 28.2106 18.5353 33.7154 -27801 2 0.0 -1.0 1.03155 28.2291 18.4886 36.5766 -27802 2 0.0 1.0 1.04287 28.2101 18.4951 36.5565 -27803 2 0.0 -1.0 1.05846 28.2394 18.5877 40.8433 -27804 2 0.0 1.0 1.03608 28.2472 18.6113 40.7666 -27805 2 0.0 -1.0 1.0016 28.1963 20.1708 1.19828 -27806 2 0.0 1.0 1.03473 28.1708 20.173 1.09587 -27807 2 0.0 -1.0 0.978411 28.2393 20.1739 5.00003 -27808 2 0.0 1.0 1.01902 28.2519 20.1488 5.26708 -27809 2 0.0 -1.0 0.981691 28.2145 20.1248 7.81615 -27810 2 0.0 1.0 1.00931 28.2294 20.1596 7.69689 -27811 2 0.0 -1.0 1.06691 28.1998 20.1119 11.9015 -27812 2 0.0 1.0 1.07214 28.2146 20.1311 11.9295 -27813 2 0.0 -1.0 0.986039 28.2227 20.1769 14.8372 -27814 2 0.0 1.0 1.00402 28.1915 20.1503 14.9359 -27815 2 0.0 -1.0 0.971557 28.224 20.1248 17.5505 -27816 2 0.0 1.0 0.969534 28.2224 20.1307 17.5694 -27817 2 0.0 -1.0 0.979583 28.1645 20.1122 21.0939 -27818 2 0.0 1.0 0.969701 28.182 20.1298 21.0917 -27819 2 0.0 -1.0 0.987635 28.2139 20.1384 24.465 -27820 2 0.0 1.0 1.00679 28.2419 20.1439 24.5709 -27821 2 0.0 -1.0 0.994719 28.2221 20.1901 27.6904 -27822 2 0.0 1.0 0.990809 28.1921 20.1773 27.1352 -27823 2 0.0 -1.0 0.976494 28.1816 20.1645 30.3867 -27824 2 0.0 1.0 0.973346 28.2197 20.156 30.457 -27825 2 0.0 -1.0 0.981758 28.2458 20.1452 34.1062 -27826 2 0.0 1.0 0.966598 28.235 20.1551 34.0272 -27827 2 0.0 -1.0 0.977586 28.1827 20.1179 37.2285 -27828 2 0.0 1.0 1.00663 28.1793 20.0986 37.4245 -27829 2 0.0 -1.0 1.08827 28.2201 20.1673 39.6328 -27830 2 0.0 1.0 1.07177 28.2346 20.1742 39.6856 -27831 2 0.0 -1.0 1.00056 28.1761 21.7288 1.99654 -27832 2 0.0 1.0 1.04896 28.1571 21.737 2.21473 -27833 2 0.0 -1.0 1.00437 28.269 21.7934 4.43215 -27834 2 0.0 1.0 1.01067 28.2589 21.7688 4.43878 -27835 2 0.0 -1.0 0.979594 28.2134 21.7756 8.27677 -27836 2 0.0 1.0 1.03416 28.252 21.7808 8.59506 -27837 2 0.0 -1.0 1.00345 28.2247 21.6832 10.8863 -27838 2 0.0 1.0 1.02338 28.2229 21.6846 10.8327 -27839 2 0.0 -1.0 0.980814 28.203 21.7672 14.2028 -27840 2 0.0 1.0 0.977396 28.1876 21.7496 14.2711 -27841 2 0.0 -1.0 0.97497 28.2052 21.8022 17.5329 -27842 2 0.0 1.0 0.975461 28.1928 21.8202 17.5458 -27843 2 0.0 -1.0 0.981557 28.2735 21.7672 21.2009 -27844 2 0.0 1.0 0.975749 28.2738 21.756 21.1437 -27845 2 0.0 -1.0 0.981468 28.191 21.7207 23.8771 -27846 2 0.0 1.0 0.97534 28.2074 21.7392 23.9266 -27847 2 0.0 -1.0 1.02245 28.246 21.8166 26.9495 -27848 2 0.0 1.0 0.991833 28.1979 21.7736 27.6782 -27849 2 0.0 -1.0 0.980215 28.1867 21.7636 30.9108 -27850 2 0.0 1.0 0.984679 28.1814 21.7708 30.9703 -27851 2 0.0 -1.0 0.968327 28.2426 21.7688 33.7502 -27852 2 0.0 1.0 0.978376 28.2387 21.7886 33.6796 -27853 2 0.0 -1.0 0.963329 28.2192 21.7534 37.0628 -27854 2 0.0 1.0 1.00556 28.2169 21.7579 36.7316 -27855 2 0.0 -1.0 1.0624 28.1856 21.734 40.896 -27856 2 0.0 1.0 1.05153 28.1963 21.7353 40.9002 -27857 2 0.0 -1.0 0.970548 28.2069 23.3862 1.51053 -27858 2 0.0 1.0 0.989691 28.1863 23.3435 1.38274 -27859 2 0.0 -1.0 1.01703 28.2385 23.3811 5.29044 -27860 2 0.0 1.0 1.00971 28.2261 23.3619 5.26803 -27861 2 0.0 -1.0 0.992906 28.2215 23.3759 7.68784 -27862 2 0.0 1.0 1.04705 28.2237 23.3713 7.51927 -27863 2 0.0 -1.0 0.97494 28.1952 23.3766 11.1569 -27864 2 0.0 1.0 0.976172 28.2101 23.3335 11.4356 -27865 2 0.0 -1.0 0.982226 28.2096 23.3944 14.7824 -27866 2 0.0 1.0 0.988651 28.216 23.4028 14.8388 -27867 2 0.0 -1.0 1.03422 28.1955 23.4035 18.2882 -27868 2 0.0 1.0 1.03693 28.1959 23.397 18.3249 -27869 2 0.0 -1.0 0.968652 28.2222 23.3781 20.8101 -27870 2 0.0 1.0 0.96608 28.2376 23.3667 20.8835 -27871 2 0.0 -1.0 0.976189 28.2481 23.3975 24.0474 -27872 2 0.0 1.0 0.978736 28.2242 23.3922 23.9193 -27873 2 0.0 -1.0 1.03503 28.2373 23.4323 27.8601 -27874 2 0.0 1.0 0.996851 28.2382 23.4563 27.7223 -27875 2 0.0 -1.0 0.96337 28.1975 23.3707 30.5313 -27876 2 0.0 1.0 0.967683 28.1794 23.3617 30.4748 -27877 2 0.0 -1.0 0.980713 28.2861 23.3769 34.1166 -27878 2 0.0 1.0 1.0283 28.2932 23.3972 34.3556 -27879 2 0.0 -1.0 0.961665 28.2153 23.3799 37.0947 -27880 2 0.0 1.0 0.998897 28.1874 23.3502 37.4556 -27881 2 0.0 -1.0 0.990114 28.215 23.2994 39.9887 -27882 2 0.0 1.0 0.98746 28.2296 23.3013 39.995 -27883 2 0.0 -1.0 0.990732 28.1472 25.0176 1.88472 -27884 2 0.0 1.0 0.987213 28.1588 25.0095 1.88639 -27885 2 0.0 -1.0 1.00683 28.2321 24.968 4.42443 -27886 2 0.0 1.0 0.993214 28.2377 24.9847 4.50825 -27887 2 0.0 -1.0 0.995652 28.1949 24.9966 8.42636 -27888 2 0.0 1.0 1.02883 28.196 24.9683 8.55475 -27889 2 0.0 -1.0 1.0007 28.1996 24.9983 11.6848 -27890 2 0.0 1.0 0.967705 28.2094 24.9932 11.4324 -27891 2 0.0 -1.0 1.00017 28.1857 25.0 14.0789 -27892 2 0.0 1.0 1.00637 28.1967 24.9885 14.0595 -27893 2 0.0 -1.0 1.00263 28.1734 24.9382 17.3196 -27894 2 0.0 1.0 1.00095 28.1709 24.9408 17.3466 -27895 2 0.0 -1.0 0.976024 28.2121 25.0014 20.7334 -27896 2 0.0 1.0 0.960537 28.214 24.9828 20.9925 -27897 2 0.0 -1.0 0.992983 28.2125 25.0239 24.5418 -27898 2 0.0 1.0 0.984225 28.1934 24.9839 24.5478 -27899 2 0.0 -1.0 1.08726 28.2132 24.994 26.6977 -27900 2 0.0 1.0 1.06682 28.2309 25.0392 26.7879 -27901 2 0.0 -1.0 0.97334 28.1979 25.0334 30.7923 -27902 2 0.0 1.0 0.960653 28.2192 25.0035 30.6986 -27903 2 0.0 -1.0 0.967084 28.2011 24.9808 33.7214 -27904 2 0.0 1.0 1.02402 28.1977 24.9675 33.4077 -27905 2 0.0 -1.0 0.959314 28.2036 24.9757 36.9017 -27906 2 0.0 1.0 0.96123 28.2152 24.978 36.9728 -27907 2 0.0 -1.0 0.975958 28.1837 24.9944 40.2126 -27908 2 0.0 1.0 0.9688 28.2037 24.9642 40.334 -27909 2 0.0 -1.0 1.0102 28.1611 26.6324 1.18858 -27910 2 0.0 1.0 0.993734 28.1915 26.6284 1.28885 -27911 2 0.0 -1.0 0.992814 28.2378 26.5803 5.17076 -27912 2 0.0 1.0 0.993266 28.2361 26.5801 5.19889 -27913 2 0.0 -1.0 0.993808 28.2154 26.5889 7.68332 -27914 2 0.0 1.0 0.991849 28.2077 26.5852 7.79415 -27915 2 0.0 -1.0 0.974652 28.211 26.5904 11.1496 -27916 2 0.0 1.0 0.992297 28.2044 26.6434 11.5337 -27917 2 0.0 -1.0 0.997201 28.1926 26.5971 14.8656 -27918 2 0.0 1.0 0.990201 28.1753 26.5833 14.8543 -27919 2 0.0 -1.0 0.970684 28.2383 26.58 17.8134 -27920 2 0.0 1.0 0.969917 28.2376 26.5708 17.7399 -27921 2 0.0 -1.0 1.00029 28.2108 26.6206 21.2829 -27922 2 0.0 1.0 0.96332 28.2339 26.5844 20.8794 -27923 2 0.0 -1.0 1.0369 28.1783 26.6288 23.6636 -27924 2 0.0 1.0 0.985425 28.187 26.5818 23.9807 -27925 2 0.0 -1.0 1.05493 28.2308 26.5518 27.9531 -27926 2 0.0 1.0 1.07432 28.2369 26.5875 28.0399 -27927 2 0.0 -1.0 1.03049 28.2195 26.636 30.0523 -27928 2 0.0 1.0 0.969013 28.191 26.603 30.4855 -27929 2 0.0 -1.0 0.987288 28.2592 26.6136 33.6032 -27930 2 0.0 1.0 0.995179 28.1852 26.5611 34.1612 -27931 2 0.0 -1.0 0.956675 28.2268 26.5967 37.093 -27932 2 0.0 1.0 0.956441 28.2105 26.6009 37.0595 -27933 2 0.0 -1.0 1.02659 28.2073 26.6569 40.7611 -27934 2 0.0 1.0 0.999268 28.2227 26.6374 40.6581 -27935 2 0.0 -1.0 1.03528 28.1657 28.2319 2.13628 -27936 2 0.0 1.0 1.01993 28.1769 28.2433 2.09607 -27937 2 0.0 -1.0 0.9726 28.2003 28.235 4.76657 -27938 2 0.0 1.0 0.971599 28.2163 28.2175 4.71441 -27939 2 0.0 -1.0 0.987876 28.2183 28.213 8.40298 -27940 2 0.0 1.0 0.998348 28.1993 28.2254 8.42094 -27941 2 0.0 -1.0 0.993733 28.1956 28.2607 10.9816 -27942 2 0.0 1.0 1.02142 28.2211 28.2738 10.884 -27943 2 0.0 -1.0 0.997861 28.2079 28.1689 14.1197 -27944 2 0.0 1.0 0.97077 28.2067 28.2013 14.4977 -27945 2 0.0 -1.0 0.967526 28.2237 28.236 17.8053 -27946 2 0.0 1.0 0.974359 28.2197 28.2353 17.9544 -27947 2 0.0 -1.0 1.02251 28.1943 28.2018 20.4909 -27948 2 0.0 1.0 0.967639 28.1953 28.2163 20.9056 -27949 2 0.0 -1.0 1.03667 28.1913 28.2217 24.6827 -27950 2 0.0 1.0 0.979706 28.227 28.2115 24.3576 -27951 2 0.0 -1.0 1.02943 28.2222 28.1536 26.9381 -27952 2 0.0 1.0 1.05034 28.2375 28.1501 26.8806 -27953 2 0.0 -1.0 1.02002 28.2253 28.1928 31.0428 -27954 2 0.0 1.0 0.965492 28.2111 28.2053 30.5973 -27955 2 0.0 -1.0 1.0176 28.2694 28.2127 34.245 -27956 2 0.0 1.0 0.97903 28.2299 28.1811 33.8274 -27957 2 0.0 -1.0 0.95824 28.232 28.2163 37.1592 -27958 2 0.0 1.0 0.961782 28.234 28.2089 37.167 -27959 2 0.0 -1.0 1.05082 28.2475 28.2043 39.7306 -27960 2 0.0 1.0 1.0087 28.243 28.2083 39.9024 -27961 2 0.0 -1.0 1.04669 28.1567 29.8116 1.00803 -27962 2 0.0 1.0 1.03877 28.138 29.8333 1.05734 -27963 2 0.0 -1.0 1.03235 28.2151 29.9191 4.36755 -27964 2 0.0 1.0 1.01938 28.2464 29.902 4.4203 -27965 2 0.0 -1.0 0.981649 28.2088 29.7988 7.75487 -27966 2 0.0 1.0 0.999874 28.1938 29.7929 7.7019 -27967 2 0.0 -1.0 1.0398 28.2272 29.8746 11.7848 -27968 2 0.0 1.0 1.05274 28.2542 29.886 11.8614 -27969 2 0.0 -1.0 0.965541 28.2188 29.8236 14.6012 -27970 2 0.0 1.0 0.972407 28.2228 29.8497 14.3035 -27971 2 0.0 -1.0 0.990688 28.2388 29.8599 17.3553 -27972 2 0.0 1.0 0.982032 28.2057 29.844 17.4217 -27973 2 0.0 -1.0 0.966912 28.2143 29.8015 21.1196 -27974 2 0.0 1.0 0.960521 28.2282 29.8252 21.0957 -27975 2 0.0 -1.0 1.02209 28.2283 29.795 23.689 -27976 2 0.0 1.0 0.983853 28.2107 29.8313 23.8382 -27977 2 0.0 -1.0 0.992176 28.2066 29.7498 27.6816 -27978 2 0.0 1.0 1.01073 28.226 29.7614 27.7693 -27979 2 0.0 -1.0 1.00442 28.2158 29.8113 30.297 -27980 2 0.0 1.0 0.972649 28.2106 29.8256 30.83 -27981 2 0.0 -1.0 1.00728 28.255 29.8265 33.4946 -27982 2 0.0 1.0 0.979252 28.2676 29.8391 33.7069 -27983 2 0.0 -1.0 0.963619 28.2217 29.8583 36.9882 -27984 2 0.0 1.0 0.970534 28.2363 29.8645 36.9782 -27985 2 0.0 -1.0 1.00703 28.2016 29.7684 40.6979 -27986 2 0.0 1.0 0.982093 28.2049 29.7808 40.6074 -27987 2 0.0 -1.0 1.01844 28.1592 31.3733 2.05112 -27988 2 0.0 1.0 1.03015 28.1291 31.3873 2.12802 -27989 2 0.0 -1.0 1.08948 28.2262 31.4506 5.51477 -27990 2 0.0 1.0 1.08485 28.2423 31.4709 5.50236 -27991 2 0.0 -1.0 0.966229 28.2152 31.4437 8.11121 -27992 2 0.0 1.0 0.976493 28.2101 31.4278 8.26869 -27993 2 0.0 -1.0 1.05804 28.2156 31.4524 10.7128 -27994 2 0.0 1.0 1.05984 28.2498 31.4392 10.7053 -27995 2 0.0 -1.0 0.968577 28.1902 31.4262 14.5236 -27996 2 0.0 1.0 1.00226 28.2126 31.4406 14.9051 -27997 2 0.0 -1.0 1.00358 28.1824 31.3925 18.1969 -27998 2 0.0 1.0 0.994424 28.1922 31.3944 18.174 -27999 2 0.0 -1.0 0.977002 28.231 31.4485 21.1644 -28000 2 0.0 1.0 0.965118 28.2377 31.44 20.7895 -28001 2 0.0 -1.0 0.996592 28.2528 31.3977 24.4954 -28002 2 0.0 1.0 0.978078 28.2297 31.4112 24.4568 -28003 2 0.0 -1.0 0.967109 28.2244 31.4331 27.4785 -28004 2 0.0 1.0 0.966239 28.2286 31.4058 27.3662 -28005 2 0.0 -1.0 1.00663 28.2063 31.465 30.9669 -28006 2 0.0 1.0 0.967814 28.2016 31.4692 30.7497 -28007 2 0.0 -1.0 1.01279 28.2552 31.4561 34.2281 -28008 2 0.0 1.0 0.995357 28.2871 31.4504 34.2036 -28009 2 0.0 -1.0 0.989869 28.2334 31.4655 37.4327 -28010 2 0.0 1.0 1.03636 28.2242 31.4791 37.6574 -28011 2 0.0 -1.0 0.97925 28.215 31.4089 40.0857 -28012 2 0.0 1.0 0.965674 28.2193 31.4241 40.3095 -28013 2 0.0 -1.0 0.984241 28.1874 33.0029 1.37777 -28014 2 0.0 1.0 0.986905 28.2019 32.9844 1.3606 -28015 2 0.0 -1.0 1.06419 28.2506 32.9977 4.24667 -28016 2 0.0 1.0 1.07409 28.2357 33.0327 4.26218 -28017 2 0.0 -1.0 0.984146 28.2071 33.0935 8.36418 -28018 2 0.0 1.0 0.989702 28.2013 33.1119 8.41661 -28019 2 0.0 -1.0 1.0661 28.2246 33.0431 11.8304 -28020 2 0.0 1.0 1.07354 28.2373 33.045 11.912 -28021 2 0.0 -1.0 0.987475 28.218 33.0726 14.8333 -28022 2 0.0 1.0 0.981726 28.2067 33.0366 14.3351 -28023 2 0.0 -1.0 0.968977 28.2238 33.0265 17.7274 -28024 2 0.0 1.0 0.976469 28.2489 33.0698 17.9294 -28025 2 0.0 -1.0 0.996492 28.2535 33.0605 20.6247 -28026 2 0.0 1.0 0.970938 28.2131 33.0299 21.1424 -28027 2 0.0 -1.0 0.979908 28.2168 33.0514 24.0183 -28028 2 0.0 1.0 0.970789 28.2105 33.0544 24.1493 -28029 2 0.0 -1.0 0.997903 28.1762 33.0652 27.0676 -28030 2 0.0 1.0 0.970472 28.1932 33.0628 27.294 -28031 2 0.0 -1.0 1.05009 28.1692 33.0751 30.0757 -28032 2 0.0 1.0 1.00132 28.1548 33.0633 30.2915 -28033 2 0.0 -1.0 1.03414 28.2711 33.0417 33.3475 -28034 2 0.0 1.0 1.00033 28.2915 33.0387 33.5038 -28035 2 0.0 -1.0 0.983499 28.2599 33.0214 36.7743 -28036 2 0.0 1.0 1.03532 28.2603 33.0234 36.5427 -28037 2 0.0 -1.0 0.97289 28.2436 33.0567 40.1609 -28038 2 0.0 1.0 0.976133 28.2258 33.0836 40.0943 -28039 2 0.0 -1.0 0.969925 28.2291 34.6651 1.51983 -28040 2 0.0 1.0 0.971044 28.2384 34.6613 1.50312 -28041 2 0.0 -1.0 1.01334 28.2135 34.5915 5.19089 -28042 2 0.0 1.0 1.06159 28.2003 34.6001 5.42403 -28043 2 0.0 -1.0 0.998257 28.227 34.672 7.65022 -28044 2 0.0 1.0 1.00301 28.228 34.6642 7.62274 -28045 2 0.0 -1.0 1.05516 28.2597 34.6739 10.7279 -28046 2 0.0 1.0 1.0394 28.2506 34.6586 10.8158 -28047 2 0.0 -1.0 1.00378 28.1954 34.6574 14.1099 -28048 2 0.0 1.0 0.982149 28.216 34.6405 14.7172 -28049 2 0.0 -1.0 0.979039 28.2661 34.6605 17.467 -28050 2 0.0 1.0 1.01119 28.2465 34.6776 17.3044 -28051 2 0.0 -1.0 0.993658 28.2534 34.6486 21.2749 -28052 2 0.0 1.0 0.960215 28.2459 34.641 20.9944 -28053 2 0.0 -1.0 1.00008 28.2495 34.7363 23.8175 -28054 2 0.0 1.0 0.98845 28.2387 34.7275 23.9049 -28055 2 0.0 -1.0 1.0056 28.1792 34.6676 27.7843 -28056 2 0.0 1.0 0.989737 28.1805 34.6502 27.7631 -28057 2 0.0 -1.0 1.01343 28.1884 34.6393 31.0204 -28058 2 0.0 1.0 0.997883 28.1911 34.6448 31.0071 -28059 2 0.0 -1.0 1.01044 28.264 34.6454 34.2447 -28060 2 0.0 1.0 0.971784 28.2152 34.6531 33.9325 -28061 2 0.0 -1.0 0.975864 28.2642 34.6341 37.2161 -28062 2 0.0 1.0 0.996965 28.253 34.613 37.4112 -28063 2 0.0 -1.0 1.02096 28.2126 34.6992 40.748 -28064 2 0.0 1.0 1.01798 28.2407 34.6746 40.7996 -28065 2 0.0 -1.0 0.982755 28.2389 36.3142 1.88255 -28066 2 0.0 1.0 0.974818 28.2405 36.2652 1.8779 -28067 2 0.0 -1.0 0.977024 28.224 36.2707 4.93847 -28068 2 0.0 1.0 0.992776 28.1879 36.2152 4.60976 -28069 2 0.0 -1.0 0.985516 28.2148 36.2926 8.32963 -28070 2 0.0 1.0 0.987093 28.2274 36.2715 8.36179 -28071 2 0.0 -1.0 1.06238 28.2809 36.305 11.8319 -28072 2 0.0 1.0 1.05791 28.2605 36.3002 11.8573 -28073 2 0.0 -1.0 0.975135 28.2059 36.2478 14.7331 -28074 2 0.0 1.0 0.961549 28.2258 36.2658 14.5277 -28075 2 0.0 -1.0 0.975378 28.2402 36.258 17.9755 -28076 2 0.0 1.0 0.983585 28.2098 36.2349 18.0504 -28077 2 0.0 -1.0 0.972283 28.1825 36.2683 20.8266 -28078 2 0.0 1.0 0.964666 28.2019 36.268 20.993 -28079 2 0.0 -1.0 1.053 28.3045 36.3134 24.7885 -28080 2 0.0 1.0 1.04661 28.2819 36.3014 24.775 -28081 2 0.0 -1.0 0.998525 28.1825 36.2778 27.0688 -28082 2 0.0 1.0 0.972654 28.2106 36.2698 27.2546 -28083 2 0.0 -1.0 0.978209 28.1936 36.2576 30.462 -28084 2 0.0 1.0 0.979829 28.2078 36.2484 30.4154 -28085 2 0.0 -1.0 0.990762 28.2197 36.2509 33.5713 -28086 2 0.0 1.0 0.999609 28.2134 36.2658 34.2102 -28087 2 0.0 -1.0 0.968751 28.2001 36.2862 37.2129 -28088 2 0.0 1.0 0.969445 28.2236 36.2663 37.0688 -28089 2 0.0 -1.0 1.01985 28.223 36.227 39.7957 -28090 2 0.0 1.0 0.987175 28.243 36.2394 39.9801 -28091 2 0.0 -1.0 1.01586 28.2371 37.911 1.16411 -28092 2 0.0 1.0 0.977539 28.2337 37.8902 1.37118 -28093 2 0.0 -1.0 1.02131 28.2693 37.9242 4.41304 -28094 2 0.0 1.0 0.986008 28.2556 37.8935 4.71239 -28095 2 0.0 -1.0 1.00973 28.2369 37.9108 7.60794 -28096 2 0.0 1.0 1.00518 28.2365 37.9085 7.67249 -28097 2 0.0 -1.0 1.09509 28.242 37.8868 10.5909 -28098 2 0.0 1.0 1.08139 28.2548 37.8939 10.6423 -28099 2 0.0 -1.0 0.968134 28.2181 37.8664 14.2967 -28100 2 0.0 1.0 0.973138 28.208 37.8852 14.2438 -28101 2 0.0 -1.0 0.963462 28.2283 37.9092 17.7893 -28102 2 0.0 1.0 0.96974 28.2319 37.8875 17.8797 -28103 2 0.0 -1.0 0.967181 28.2076 37.8903 20.9126 -28104 2 0.0 1.0 0.975696 28.2402 37.9084 20.7798 -28105 2 0.0 -1.0 1.06383 28.224 37.8301 23.5548 -28106 2 0.0 1.0 1.04354 28.246 37.8489 23.6533 -28107 2 0.0 -1.0 1.02 28.2122 37.8968 27.8217 -28108 2 0.0 1.0 0.98066 28.2037 37.8883 27.6763 -28109 2 0.0 -1.0 1.00595 28.2224 37.9654 30.2514 -28110 2 0.0 1.0 0.999715 28.229 37.9585 30.291 -28111 2 0.0 -1.0 0.973278 28.2032 37.8882 33.9941 -28112 2 0.0 1.0 0.972674 28.2199 37.8766 33.7002 -28113 2 0.0 -1.0 0.971558 28.2108 37.8805 36.8378 -28114 2 0.0 1.0 0.972048 28.2375 37.8909 37.1502 -28115 2 0.0 -1.0 0.974884 28.2054 37.902 40.1906 -28116 2 0.0 1.0 0.985004 28.1973 37.899 40.0714 -28117 2 0.0 -1.0 1.04009 28.2392 39.5255 2.11037 -28118 2 0.0 1.0 0.9789 28.2038 39.5135 1.8541 -28119 2 0.0 -1.0 1.03052 28.2615 39.515 5.29187 -28120 2 0.0 1.0 1.00522 28.2727 39.52 5.22498 -28121 2 0.0 -1.0 1.01586 28.2095 39.4882 8.51169 -28122 2 0.0 1.0 1.04846 28.217 39.5093 8.64492 -28123 2 0.0 -1.0 1.09205 28.2342 39.4633 11.9216 -28124 2 0.0 1.0 1.07911 28.2365 39.4559 11.9225 -28125 2 0.0 -1.0 0.972449 28.1932 39.5002 14.491 -28126 2 0.0 1.0 0.980555 28.1762 39.475 14.7363 -28127 2 0.0 -1.0 0.98495 28.2407 39.55 17.3855 -28128 2 0.0 1.0 0.984821 28.2436 39.5372 17.433 -28129 2 0.0 -1.0 0.972556 28.2387 39.5077 21.2502 -28130 2 0.0 1.0 0.997592 28.2301 39.4891 21.3848 -28131 2 0.0 -1.0 1.00658 28.1796 39.4115 24.5775 -28132 2 0.0 1.0 1.00561 28.2005 39.4482 24.5576 -28133 2 0.0 -1.0 1.05272 28.1966 39.4972 26.8398 -28134 2 0.0 1.0 0.991192 28.1658 39.4768 27.0815 -28135 2 0.0 -1.0 1.05329 28.182 39.5253 31.2231 -28136 2 0.0 1.0 1.06004 28.195 39.5277 31.2597 -28137 2 0.0 -1.0 0.983617 28.2073 39.5019 33.4799 -28138 2 0.0 1.0 0.968958 28.2157 39.5091 33.5974 -28139 2 0.0 -1.0 0.976871 28.2489 39.5168 36.8296 -28140 2 0.0 1.0 0.979387 28.2397 39.5058 36.861 -28141 2 0.0 -1.0 1.02474 28.1679 39.5622 40.7284 -28142 2 0.0 1.0 1.01369 28.1892 39.5309 40.7158 -28143 2 0.0 -1.0 1.09235 28.2299 41.1033 0.934039 -28144 2 0.0 1.0 0.99602 28.2217 41.1376 1.35303 -28145 2 0.0 -1.0 1.0565 28.2578 41.0904 4.25191 -28146 2 0.0 1.0 1.01682 28.2757 41.0814 4.39203 -28147 2 0.0 -1.0 1.00348 28.2335 41.1087 7.73059 -28148 2 0.0 1.0 1.03336 28.2158 41.1136 7.62659 -28149 2 0.0 -1.0 1.07299 28.2231 41.0644 10.6718 -28150 2 0.0 1.0 1.04265 28.2358 41.0487 10.7809 -28151 2 0.0 -1.0 0.98406 28.2752 41.1238 14.744 -28152 2 0.0 1.0 0.970414 28.2386 41.128 14.5882 -28153 2 0.0 -1.0 1.00755 28.2328 41.1158 18.1604 -28154 2 0.0 1.0 1.00796 28.2288 41.13 18.1864 -28155 2 0.0 -1.0 0.969865 28.2118 41.0879 20.7308 -28156 2 0.0 1.0 0.962676 28.2153 41.0733 20.9173 -28157 2 0.0 -1.0 0.975469 28.2004 41.0738 24.0991 -28158 2 0.0 1.0 0.974599 28.1915 41.0884 24.0832 -28159 2 0.0 -1.0 1.03198 28.2205 41.0812 27.8594 -28160 2 0.0 1.0 0.977813 28.2012 41.0763 27.5972 -28161 2 0.0 -1.0 1.04425 28.1907 41.0782 30.0265 -28162 2 0.0 1.0 1.03985 28.2093 41.092 30.1053 -28163 2 0.0 -1.0 0.984479 28.203 41.0828 34.1949 -28164 2 0.0 1.0 0.971117 28.2236 41.075 34.0924 -28165 2 0.0 -1.0 0.974946 28.2313 41.1081 37.3464 -28166 2 0.0 1.0 0.985744 28.2359 41.1172 37.4105 -28167 2 0.0 -1.0 1.06152 28.2395 41.145 39.7574 -28168 2 0.0 1.0 1.03366 28.2722 41.1403 39.8792 -28169 2 0.0 -1.0 1.05457 29.8002 0.814157 1.07228 -28170 2 0.0 1.0 1.02137 29.8165 0.849619 1.18557 -28171 2 0.0 -1.0 1.07385 29.828 0.73515 4.19431 -28172 2 0.0 1.0 1.01441 29.8315 0.731264 4.44068 -28173 2 0.0 -1.0 1.02948 29.8203 0.843484 7.57696 -28174 2 0.0 1.0 1.03528 29.823 0.817735 7.58758 -28175 2 0.0 -1.0 1.02654 29.7668 0.794555 10.8688 -28176 2 0.0 1.0 0.997115 29.8014 0.787987 11.0172 -28177 2 0.0 -1.0 1.02618 29.8589 0.761857 14.9958 -28178 2 0.0 1.0 1.02681 29.8422 0.780939 15.0332 -28179 2 0.0 -1.0 0.97211 29.8123 0.788695 17.8841 -28180 2 0.0 1.0 0.98438 29.8084 0.805168 18.0094 -28181 2 0.0 -1.0 0.971733 29.8413 0.783666 21.2081 -28182 2 0.0 1.0 0.986641 29.8111 0.806529 21.3189 -28183 2 0.0 -1.0 1.00877 29.8606 0.834286 24.5768 -28184 2 0.0 1.0 1.00733 29.8617 0.839491 24.5597 -28185 2 0.0 -1.0 1.04034 29.834 0.770637 27.8804 -28186 2 0.0 1.0 0.97327 29.834 0.793939 27.279 -28187 2 0.0 -1.0 0.973697 29.798 0.789329 30.4312 -28188 2 0.0 1.0 0.990835 29.803 0.806804 30.316 -28189 2 0.0 -1.0 0.988528 29.8711 0.839865 33.4806 -28190 2 0.0 1.0 1.03532 29.8495 0.846543 33.318 -28191 2 0.0 -1.0 0.986488 29.8113 0.797755 37.4342 -28192 2 0.0 1.0 1.00829 29.8031 0.802968 37.5549 -28193 2 0.0 -1.0 1.09097 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29.8517 2.42888 30.3828 -28214 2 0.0 1.0 0.985906 29.7995 2.42244 30.8585 -28215 2 0.0 -1.0 1.00144 29.8428 2.39026 34.2423 -28216 2 0.0 1.0 1.03573 29.8412 2.38033 34.3608 -28217 2 0.0 -1.0 0.983406 29.8421 2.40119 36.7423 -28218 2 0.0 1.0 0.989725 29.836 2.38876 36.7284 -28219 2 0.0 -1.0 1.07981 29.8356 2.41319 40.9045 -28220 2 0.0 1.0 1.06262 29.8264 2.37748 40.8969 -28221 2 0.0 -1.0 1.03256 29.7989 4.0203 1.13098 -28222 2 0.0 1.0 1.03778 29.786 3.99774 1.13325 -28223 2 0.0 -1.0 0.974772 29.8013 4.03143 5.06762 -28224 2 0.0 1.0 0.973609 29.8111 4.03131 5.07142 -28225 2 0.0 -1.0 1.0155 29.7862 3.97895 7.63591 -28226 2 0.0 1.0 0.995057 29.768 3.96543 7.75502 -28227 2 0.0 -1.0 1.04663 29.8746 4.0442 10.7667 -28228 2 0.0 1.0 1.03472 29.8795 4.0512 10.8203 -28229 2 0.0 -1.0 0.960902 29.8299 4.01624 14.4977 -28230 2 0.0 1.0 0.965319 29.8231 4.0172 14.6364 -28231 2 0.0 -1.0 0.965319 29.8054 4.03583 17.8202 -28232 2 0.0 1.0 0.965153 29.8154 4.03876 17.7994 -28233 2 0.0 -1.0 0.960832 29.8376 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33.8315 -28294 2 0.0 1.0 0.962331 29.8344 7.25641 33.9936 -28295 2 0.0 -1.0 0.965634 29.8341 7.26834 37.1751 -28296 2 0.0 1.0 0.967542 29.8408 7.26269 36.9139 -28297 2 0.0 -1.0 0.96959 29.8407 7.23612 40.395 -28298 2 0.0 1.0 0.988484 29.8109 7.24814 40.0628 -28299 2 0.0 -1.0 0.980553 29.8562 8.79581 1.84943 -28300 2 0.0 1.0 0.984116 29.8468 8.7901 1.93954 -28301 2 0.0 -1.0 0.976989 29.8269 8.88392 4.82179 -28302 2 0.0 1.0 1.10099 29.8515 8.89575 5.59327 -28303 2 0.0 -1.0 0.96511 29.8126 8.88882 8.07914 -28304 2 0.0 1.0 0.96886 29.8302 8.84735 8.00092 -28305 2 0.0 -1.0 1.0348 29.8404 8.84201 11.7794 -28306 2 0.0 1.0 1.00769 29.8241 8.80817 11.7411 -28307 2 0.0 -1.0 0.963651 29.843 8.87403 14.6144 -28308 2 0.0 1.0 0.957773 29.8422 8.88134 14.5344 -28309 2 0.0 -1.0 0.967169 29.8471 8.86132 17.8947 -28310 2 0.0 1.0 0.982804 29.8379 8.8336 18.0873 -28311 2 0.0 -1.0 0.972481 29.823 8.90668 20.8723 -28312 2 0.0 1.0 0.967478 29.8391 8.87568 20.9852 -28313 2 0.0 -1.0 0.974842 29.8477 8.87389 24.3458 -28314 2 0.0 1.0 1.00328 29.877 8.89299 24.594 -28315 2 0.0 -1.0 0.997115 29.8655 8.89856 27.1 -28316 2 0.0 1.0 1.04127 29.8186 8.88634 26.9589 -28317 2 0.0 -1.0 0.977811 29.814 8.85487 30.8759 -28318 2 0.0 1.0 0.987148 29.8032 8.88684 30.9645 -28319 2 0.0 -1.0 0.968918 29.8039 8.87302 34.0489 -28320 2 0.0 1.0 0.957295 29.8254 8.87514 33.8886 -28321 2 0.0 -1.0 0.970684 29.8216 8.90295 36.8692 -28322 2 0.0 1.0 0.962151 29.817 8.92012 36.9634 -28323 2 0.0 -1.0 0.973318 29.8245 8.91593 40.1833 -28324 2 0.0 1.0 0.975929 29.8105 8.87705 40.4385 -28325 2 0.0 -1.0 0.970756 29.8189 10.4748 1.65014 -28326 2 0.0 1.0 0.963916 29.8373 10.4486 1.66232 -28327 2 0.0 -1.0 0.983398 29.7988 10.4986 4.9907 -28328 2 0.0 1.0 1.05976 29.8261 10.4476 4.30509 -28329 2 0.0 -1.0 0.984878 29.8198 10.5183 7.74389 -28330 2 0.0 1.0 0.965876 29.8047 10.4967 7.99748 -28331 2 0.0 -1.0 1.05104 29.8269 10.4626 10.7508 -28332 2 0.0 1.0 0.981325 29.8384 10.4608 11.4412 -28333 2 0.0 -1.0 0.987721 29.8606 10.4798 14.1611 -28334 2 0.0 1.0 0.972013 29.8548 10.4795 14.2834 -28335 2 0.0 -1.0 0.984008 29.8306 10.5288 18.0127 -28336 2 0.0 1.0 0.974032 29.8114 10.501 17.9429 -28337 2 0.0 -1.0 1.03858 29.8334 10.5167 21.5161 -28338 2 0.0 1.0 1.00375 29.8249 10.4949 21.3785 -28339 2 0.0 -1.0 0.989204 29.8915 10.4748 23.7955 -28340 2 0.0 1.0 1.00478 29.8738 10.4442 23.7688 -28341 2 0.0 -1.0 1.01727 29.8858 10.5077 27.8417 -28342 2 0.0 1.0 1.06518 29.8465 10.4775 28.0164 -28343 2 0.0 -1.0 0.976828 29.8477 10.4721 30.4474 -28344 2 0.0 1.0 0.990867 29.8365 10.4742 30.333 -28345 2 0.0 -1.0 0.96794 29.8082 10.4702 33.6842 -28346 2 0.0 1.0 0.960854 29.7957 10.4816 33.8346 -28347 2 0.0 -1.0 0.981511 29.8044 10.5129 37.398 -28348 2 0.0 1.0 0.973849 29.8142 10.4868 37.3729 -28349 2 0.0 -1.0 1.02035 29.8306 10.5491 40.7394 -28350 2 0.0 1.0 1.01165 29.8644 10.5639 40.7166 -28351 2 0.0 -1.0 0.981799 29.7988 12.1049 1.40553 -28352 2 0.0 1.0 0.963395 29.8199 12.1094 1.67579 -28353 2 0.0 -1.0 1.00524 29.8359 12.0908 4.37293 -28354 2 0.0 1.0 1.02831 29.8357 12.0976 5.27072 -28355 2 0.0 -1.0 1.00141 29.8666 12.0833 8.42623 -28356 2 0.0 1.0 0.986054 29.8159 12.1458 7.87531 -28357 2 0.0 -1.0 1.04029 29.7705 12.0848 11.7334 -28358 2 0.0 1.0 0.976312 29.803 12.0875 11.3472 -28359 2 0.0 -1.0 0.961346 29.8379 12.0843 14.5618 -28360 2 0.0 1.0 0.963443 29.8336 12.0864 14.6629 -28361 2 0.0 -1.0 1.02962 29.8411 12.1417 17.221 -28362 2 0.0 1.0 1.00104 29.836 12.1454 17.3481 -28363 2 0.0 -1.0 1.03049 29.8376 12.0489 20.468 -28364 2 0.0 1.0 0.987253 29.8167 12.0497 20.7302 -28365 2 0.0 -1.0 0.982727 29.8743 12.056 24.4698 -28366 2 0.0 1.0 0.970353 29.8656 12.0628 24.3349 -28367 2 0.0 -1.0 1.00264 29.8789 12.0413 27.0184 -28368 2 0.0 1.0 1.03305 29.8803 12.0206 26.9238 -28369 2 0.0 -1.0 0.996439 29.8388 12.0881 30.9316 -28370 2 0.0 1.0 0.980945 29.8552 12.0737 30.8724 -28371 2 0.0 -1.0 0.967789 29.8256 12.1095 33.8604 -28372 2 0.0 1.0 0.960459 29.8368 12.108 33.9291 -28373 2 0.0 -1.0 0.989958 29.8062 12.0962 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18.4942 8.49156 +27784 2 0.0 1 1.02076 28.2396 18.5246 8.54688 +27785 2 0.0 -1 1.06324 28.2073 18.5393 10.7031 +27786 2 0.0 1 1.05194 28.2098 18.5485 10.7551 +27787 2 0.0 -1 0.968715 28.2099 18.5366 14.4118 +27788 2 0.0 1 1.01472 28.2137 18.5308 14.1128 +27789 2 0.0 -1 0.999146 28.2472 18.522 18.0928 +27790 2 0.0 1 0.99366 28.2517 18.5316 18.1288 +27791 2 0.0 -1 1.03168 28.2015 18.4881 20.4536 +27792 2 0.0 1 0.97177 28.197 18.5253 20.7765 +27793 2 0.0 -1 1.00749 28.2082 18.545 23.7842 +27794 2 0.0 1 1.0079 28.2083 18.5502 23.8004 +27795 2 0.0 -1 0.983674 28.2379 18.5583 27.2153 +27796 2 0.0 1 0.973634 28.2054 18.5446 27.5632 +27797 2 0.0 -1 0.971243 28.2263 18.5048 30.4199 +27798 2 0.0 1 0.969521 28.2432 18.4999 30.5235 +27799 2 0.0 -1 0.987509 28.2178 18.5293 33.5353 +27800 2 0.0 1 0.963188 28.2106 18.5353 33.7154 +27801 2 0.0 -1 1.03155 28.2291 18.4886 36.5766 +27802 2 0.0 1 1.04287 28.2101 18.4951 36.5565 +27803 2 0.0 -1 1.05846 28.2394 18.5877 40.8433 +27804 2 0.0 1 1.03608 28.2472 18.6113 40.7666 +27805 2 0.0 -1 1.0016 28.1963 20.1708 1.19828 +27806 2 0.0 1 1.03473 28.1708 20.173 1.09587 +27807 2 0.0 -1 0.978411 28.2393 20.1739 5.00003 +27808 2 0.0 1 1.01902 28.2519 20.1488 5.26708 +27809 2 0.0 -1 0.981691 28.2145 20.1248 7.81615 +27810 2 0.0 1 1.00931 28.2294 20.1596 7.69689 +27811 2 0.0 -1 1.06691 28.1998 20.1119 11.9015 +27812 2 0.0 1 1.07214 28.2146 20.1311 11.9295 +27813 2 0.0 -1 0.986039 28.2227 20.1769 14.8372 +27814 2 0.0 1 1.00402 28.1915 20.1503 14.9359 +27815 2 0.0 -1 0.971557 28.224 20.1248 17.5505 +27816 2 0.0 1 0.969534 28.2224 20.1307 17.5694 +27817 2 0.0 -1 0.979583 28.1645 20.1122 21.0939 +27818 2 0.0 1 0.969701 28.182 20.1298 21.0917 +27819 2 0.0 -1 0.987635 28.2139 20.1384 24.465 +27820 2 0.0 1 1.00679 28.2419 20.1439 24.5709 +27821 2 0.0 -1 0.994719 28.2221 20.1901 27.6904 +27822 2 0.0 1 0.990809 28.1921 20.1773 27.1352 +27823 2 0.0 -1 0.976494 28.1816 20.1645 30.3867 +27824 2 0.0 1 0.973346 28.2197 20.156 30.457 +27825 2 0.0 -1 0.981758 28.2458 20.1452 34.1062 +27826 2 0.0 1 0.966598 28.235 20.1551 34.0272 +27827 2 0.0 -1 0.977586 28.1827 20.1179 37.2285 +27828 2 0.0 1 1.00663 28.1793 20.0986 37.4245 +27829 2 0.0 -1 1.08827 28.2201 20.1673 39.6328 +27830 2 0.0 1 1.07177 28.2346 20.1742 39.6856 +27831 2 0.0 -1 1.00056 28.1761 21.7288 1.99654 +27832 2 0.0 1 1.04896 28.1571 21.737 2.21473 +27833 2 0.0 -1 1.00437 28.269 21.7934 4.43215 +27834 2 0.0 1 1.01067 28.2589 21.7688 4.43878 +27835 2 0.0 -1 0.979594 28.2134 21.7756 8.27677 +27836 2 0.0 1 1.03416 28.252 21.7808 8.59506 +27837 2 0.0 -1 1.00345 28.2247 21.6832 10.8863 +27838 2 0.0 1 1.02338 28.2229 21.6846 10.8327 +27839 2 0.0 -1 0.980814 28.203 21.7672 14.2028 +27840 2 0.0 1 0.977396 28.1876 21.7496 14.2711 +27841 2 0.0 -1 0.97497 28.2052 21.8022 17.5329 +27842 2 0.0 1 0.975461 28.1928 21.8202 17.5458 +27843 2 0.0 -1 0.981557 28.2735 21.7672 21.2009 +27844 2 0.0 1 0.975749 28.2738 21.756 21.1437 +27845 2 0.0 -1 0.981468 28.191 21.7207 23.8771 +27846 2 0.0 1 0.97534 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0.0 1 0.995179 28.1852 26.5611 34.1612 +27931 2 0.0 -1 0.956675 28.2268 26.5967 37.093 +27932 2 0.0 1 0.956441 28.2105 26.6009 37.0595 +27933 2 0.0 -1 1.02659 28.2073 26.6569 40.7611 +27934 2 0.0 1 0.999268 28.2227 26.6374 40.6581 +27935 2 0.0 -1 1.03528 28.1657 28.2319 2.13628 +27936 2 0.0 1 1.01993 28.1769 28.2433 2.09607 +27937 2 0.0 -1 0.9726 28.2003 28.235 4.76657 +27938 2 0.0 1 0.971599 28.2163 28.2175 4.71441 +27939 2 0.0 -1 0.987876 28.2183 28.213 8.40298 +27940 2 0.0 1 0.998348 28.1993 28.2254 8.42094 +27941 2 0.0 -1 0.993733 28.1956 28.2607 10.9816 +27942 2 0.0 1 1.02142 28.2211 28.2738 10.884 +27943 2 0.0 -1 0.997861 28.2079 28.1689 14.1197 +27944 2 0.0 1 0.97077 28.2067 28.2013 14.4977 +27945 2 0.0 -1 0.967526 28.2237 28.236 17.8053 +27946 2 0.0 1 0.974359 28.2197 28.2353 17.9544 +27947 2 0.0 -1 1.02251 28.1943 28.2018 20.4909 +27948 2 0.0 1 0.967639 28.1953 28.2163 20.9056 +27949 2 0.0 -1 1.03667 28.1913 28.2217 24.6827 +27950 2 0.0 1 0.979706 28.227 28.2115 24.3576 +27951 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1.40374 38.6678 16.9468 14.6474 +31819 2 0.0 -1 1.45842 38.6794 16.8804 17.4903 +31820 2 0.0 1 1.46874 38.6896 16.9493 17.8557 +31821 2 0.0 -1 1.39892 38.6941 16.8872 20.8754 +31822 2 0.0 1 1.39133 38.6883 16.9151 21.0542 +31823 2 0.0 -1 1.40556 38.6701 16.9785 24.0845 +31824 2 0.0 1 1.4057 38.6697 16.9653 24.3193 +31825 2 0.0 -1 1.42362 38.6674 16.9658 27.3945 +31826 2 0.0 1 1.42691 38.6719 16.9591 27.6135 +31827 2 0.0 -1 1.38758 38.6743 16.9389 30.5586 +31828 2 0.0 1 1.38405 38.6639 16.9508 30.804 +31829 2 0.0 -1 1.38376 38.6428 16.8864 33.7432 +31830 2 0.0 1 1.40873 38.6683 16.8845 33.9339 +31831 2 0.0 -1 1.44294 38.6832 16.8231 36.9669 +31832 2 0.0 1 1.42014 38.6765 16.8357 37.2542 +31833 2 0.0 -1 1.35904 38.6478 16.9017 40.1998 +31834 2 0.0 1 1.38589 38.6775 16.898 40.4048 +31835 2 0.0 -1 1.40452 38.6648 18.524 1.52044 +31836 2 0.0 1 1.42437 38.6789 18.5143 1.73207 +31837 2 0.0 -1 1.37516 38.6771 18.5649 4.73569 +31838 2 0.0 1 1.38494 38.6666 18.5413 4.98168 +31839 2 0.0 -1 1.35576 38.6793 18.5852 7.96753 +31840 2 0.0 1 1.36807 38.6669 18.5474 8.17051 +31841 2 0.0 -1 1.40822 38.6728 18.5583 11.2123 +31842 2 0.0 1 1.38746 38.6615 18.5306 11.4693 +31843 2 0.0 -1 1.39975 38.668 18.5199 14.3825 +31844 2 0.0 1 1.39672 38.6736 18.5192 14.587 +31845 2 0.0 -1 1.36108 38.6631 18.4737 17.7603 +31846 2 0.0 1 1.38997 38.6856 18.4483 17.8834 +31847 2 0.0 -1 1.37224 38.6465 18.5444 20.8182 +31848 2 0.0 1 1.39649 38.6725 18.5755 21.0797 +31849 2 0.0 -1 1.4312 38.6579 18.5257 24.024 +31850 2 0.0 1 1.41763 38.6751 18.5163 24.3268 +31851 2 0.0 -1 1.40324 38.6749 18.528 27.2873 +31852 2 0.0 1 1.40006 38.6747 18.5118 27.4899 +31853 2 0.0 -1 1.39091 38.6844 18.5543 30.5235 +31854 2 0.0 1 1.38526 38.6729 18.5484 30.7384 +31855 2 0.0 -1 1.38462 38.6775 18.5931 33.7532 +31856 2 0.0 1 1.39301 38.6639 18.588 33.9943 +31857 2 0.0 -1 1.34356 38.6813 18.5128 36.9603 +31858 2 0.0 1 1.34102 38.684 18.518 37.1506 +31859 2 0.0 -1 1.3697 38.6756 18.5802 40.1383 +31860 2 0.0 1 1.36304 38.6678 18.5212 40.4313 +31861 2 0.0 -1 1.43092 38.6864 20.21 1.51681 +31862 2 0.0 1 1.42971 38.6961 20.1674 1.77243 +31863 2 0.0 -1 1.36764 38.6723 20.1516 4.71473 +31864 2 0.0 1 1.36088 38.6563 20.129 4.94517 +31865 2 0.0 -1 1.45729 38.6881 20.2605 7.92326 +31866 2 0.0 1 1.414 38.6668 20.2222 8.1207 +31867 2 0.0 -1 1.39202 38.6586 20.122 11.1255 +31868 2 0.0 1 1.39146 38.6731 20.1568 11.3322 +31869 2 0.0 -1 1.39973 38.6832 20.1945 14.42 +31870 2 0.0 1 1.38886 38.674 20.1749 14.6468 +31871 2 0.0 -1 1.30775 38.6443 20.1844 17.5182 +31872 2 0.0 1 1.29876 38.6431 20.1878 17.7599 +31873 2 0.0 -1 1.40115 38.6718 20.1809 20.8229 +31874 2 0.0 1 1.40826 38.6755 20.1413 21.0137 +31875 2 0.0 -1 1.37609 38.668 20.1272 24.1272 +31876 2 0.0 1 1.37434 38.6611 20.1555 24.2547 +31877 2 0.0 -1 1.38523 38.6805 20.1893 27.2547 +31878 2 0.0 1 1.37478 38.6508 20.1876 27.5202 +31879 2 0.0 -1 1.38092 38.6649 20.1706 30.484 +31880 2 0.0 1 1.38692 38.6603 20.2112 30.6878 +31881 2 0.0 -1 1.42895 38.6645 20.1724 33.7431 +31882 2 0.0 1 1.41275 38.6737 20.145 33.9391 +31883 2 0.0 -1 1.371 38.6743 20.1918 37.0162 +31884 2 0.0 1 1.36659 38.6569 20.2061 37.2246 +31885 2 0.0 -1 1.39478 38.6667 20.188 40.2276 +31886 2 0.0 1 1.36531 38.6368 20.2011 40.4103 +31887 2 0.0 -1 1.42026 38.675 21.7079 1.40535 +31888 2 0.0 1 1.40604 38.6669 21.7065 1.66049 +31889 2 0.0 -1 1.40177 38.6889 21.8488 4.68348 +31890 2 0.0 1 1.38022 38.6786 21.8396 4.93696 +31891 2 0.0 -1 1.483 38.6694 21.6876 7.93856 +31892 2 0.0 1 1.4489 38.6673 21.7798 8.24318 +31893 2 0.0 -1 1.34998 38.6615 21.7885 11.2343 +31894 2 0.0 1 1.39279 38.6671 21.7822 11.4633 +31895 2 0.0 -1 1.42343 38.6822 21.76 14.3719 +31896 2 0.0 1 1.40294 38.6835 21.7867 14.6191 +31897 2 0.0 -1 1.5267 38.6941 21.9935 17.6658 +31898 2 0.0 1 1.52579 38.6861 22.0211 17.9415 +31899 2 0.0 -1 1.47557 38.665 21.804 20.8468 +31900 2 0.0 1 1.46918 38.6494 21.8138 21.1102 +31901 2 0.0 -1 1.43155 38.6834 21.8301 24.0174 +31902 2 0.0 1 1.46058 38.6931 21.8287 24.3631 +31903 2 0.0 -1 1.50222 38.6707 21.852 27.3178 +31904 2 0.0 1 1.51516 38.6741 21.8654 27.5205 +31905 2 0.0 -1 1.50715 38.6838 21.8875 30.4938 +31906 2 0.0 1 1.51778 38.6855 21.8549 30.725 +31907 2 0.0 -1 1.47126 38.6831 21.7737 33.6818 +31908 2 0.0 1 1.4667 38.6792 21.8372 33.9524 +31909 2 0.0 -1 1.49444 38.691 21.8282 36.92 +31910 2 0.0 1 1.49674 38.6942 21.8479 37.1377 +31911 2 0.0 -1 1.46943 38.6594 21.8084 40.1157 +31912 2 0.0 1 1.49836 38.6931 21.8735 40.4057 +31913 2 0.0 -1 1.39225 38.6511 23.3972 1.56578 +31914 2 0.0 1 1.40513 38.6628 23.4002 1.73396 +31915 2 0.0 -1 1.54917 38.6937 23.4322 4.71221 +31916 2 0.0 1 1.55041 38.6998 23.4883 4.99035 +31917 2 0.0 -1 1.4528 38.6847 23.3511 7.95008 +31918 2 0.0 1 1.4827 38.6733 23.4163 8.17619 +31919 2 0.0 -1 1.51013 38.6875 23.546 11.1341 +31920 2 0.0 1 1.49783 38.6814 23.4238 11.4435 +31921 2 0.0 -1 1.47971 38.6815 23.4054 14.3135 +31922 2 0.0 1 1.49569 38.6872 23.4612 14.5826 +31923 2 0.0 -1 1.48294 38.7027 23.1391 17.5446 +31924 2 0.0 1 1.4916 38.7028 23.1431 17.7789 +31925 2 0.0 -1 1.38438 38.685 23.2503 20.7847 +31926 2 0.0 1 1.38727 38.6923 23.2438 21.01 +31927 2 0.0 -1 1.40717 38.6948 23.3412 24.0575 +31928 2 0.0 1 1.41339 38.6994 23.2682 24.2424 +31929 2 0.0 -1 1.41798 38.6887 23.2264 27.2004 +31930 2 0.0 1 1.43213 38.6862 23.1743 27.549 +31931 2 0.0 -1 1.43024 38.6829 23.2041 30.4725 +31932 2 0.0 1 1.42137 38.679 23.1904 30.8115 +31933 2 0.0 -1 1.38311 38.7143 23.2771 33.7372 +31934 2 0.0 1 1.4006 38.6963 23.2696 34.0264 +31935 2 0.0 -1 1.40013 38.6699 23.2288 36.9782 +31936 2 0.0 1 1.40781 38.675 23.2286 37.2766 +31937 2 0.0 -1 1.3884 38.6876 23.2935 40.228 +31938 2 0.0 1 1.4193 38.6889 23.2284 40.4752 +31939 2 0.0 -1 1.39242 38.6984 24.9788 1.44902 +31940 2 0.0 1 1.39408 38.6762 24.9396 1.75017 +31941 2 0.0 -1 1.42005 38.6792 24.7883 4.70181 +31942 2 0.0 1 1.43896 38.6746 24.7738 4.9868 +31943 2 0.0 -1 1.35422 38.659 24.8634 7.9486 +31944 2 0.0 1 1.38049 38.6809 24.8538 8.1839 +31945 2 0.0 -1 1.4546 38.6929 24.8045 11.1528 +31946 2 0.0 1 1.40926 38.683 24.8295 11.3697 +31947 2 0.0 -1 1.4035 38.6767 24.8561 14.4374 +31948 2 0.0 1 1.43103 38.6843 24.8319 14.7016 +31949 2 0.0 -1 1.21216 38.6286 25.078 17.69 +31950 2 0.0 1 1.21725 38.6183 25.0536 17.8824 +31951 2 0.0 -1 1.21632 38.6285 25.0895 20.866 +31952 2 0.0 1 1.21823 38.6074 25.0763 21.1167 +31953 2 0.0 -1 1.24942 38.6262 25.0484 24.1417 +31954 2 0.0 1 1.24204 38.6289 25.0528 24.3739 +31955 2 0.0 -1 1.21636 38.6039 25.072 27.3401 +31956 2 0.0 1 1.21163 38.622 25.0778 27.4404 +31957 2 0.0 -1 1.21065 38.6046 25.0828 30.5702 +31958 2 0.0 1 1.21211 38.5995 25.0942 30.7163 +31959 2 0.0 -1 1.2199 38.6196 25.0782 33.8007 +31960 2 0.0 1 1.22257 38.6267 25.0664 33.9357 +31961 2 0.0 -1 1.2154 38.6282 25.0787 36.9617 +31962 2 0.0 1 1.21643 38.6462 25.0679 37.1426 +31963 2 0.0 -1 1.21981 38.6186 25.0769 40.1574 +31964 2 0.0 1 1.21684 38.6094 25.069 40.3709 +31965 2 0.0 -1 1.26272 38.642 26.6672 1.49902 +31966 2 0.0 1 1.25733 38.6494 26.6625 1.71184 +31967 2 0.0 -1 1.2057 38.6081 26.6881 4.77232 +31968 2 0.0 1 1.20736 38.6199 26.6814 4.88688 +31969 2 0.0 -1 1.21537 38.6122 26.691 7.89582 +31970 2 0.0 1 1.21573 38.6155 26.6945 8.14708 +31971 2 0.0 -1 1.22187 38.6202 26.6655 11.1939 +31972 2 0.0 1 1.21902 38.6423 26.6787 11.4034 +31973 2 0.0 -1 1.2325 38.6299 26.6676 14.3499 +31974 2 0.0 1 1.23171 38.6381 26.6643 14.6146 +31975 2 0.0 -1 1.25599 38.7358 27.1051 17.6186 +31976 2 0.0 1 1.2535 38.7425 27.1075 17.8104 +31977 2 0.0 -1 1.25674 38.7525 27.1135 20.8359 +31978 2 0.0 1 1.25693 38.7463 27.1009 21.0566 +31979 2 0.0 -1 1.26131 38.755 27.0974 24.0344 +31980 2 0.0 1 1.25943 38.7462 27.1044 24.2417 +31981 2 0.0 -1 1.25859 38.7514 27.11 27.3393 +31982 2 0.0 1 1.25853 38.7448 27.0973 27.5388 +31983 2 0.0 -1 1.25563 38.7588 27.1221 30.5292 +31984 2 0.0 1 1.25609 38.7417 27.1184 30.6873 +31985 2 0.0 -1 1.25733 38.7493 27.1099 33.771 +31986 2 0.0 1 1.25708 38.7563 27.1114 33.9228 +31987 2 0.0 -1 1.2561 38.7417 27.1244 37.0142 +31988 2 0.0 1 1.25635 38.7446 27.1001 37.1729 +31989 2 0.0 -1 1.25389 38.7691 27.114 40.203 +31990 2 0.0 1 1.25507 38.7519 27.117 40.3651 +31991 2 0.0 -1 1.26494 38.7527 28.7142 1.5202 +31992 2 0.0 1 1.26856 38.7441 28.7101 1.67783 +31993 2 0.0 -1 1.25725 38.7413 28.7326 4.72987 +31994 2 0.0 1 1.25805 38.7624 28.7259 4.93128 +31995 2 0.0 -1 1.25721 38.7589 28.7194 7.99673 +31996 2 0.0 1 1.25775 38.7466 28.7122 8.1793 +31997 2 0.0 -1 1.25751 38.755 28.7201 11.2109 +31998 2 0.0 1 1.25598 38.7365 28.7234 11.3869 +31999 2 0.0 -1 1.26448 38.7614 28.7057 14.4972 +32000 2 0.0 1 1.2625 38.747 28.688 14.6179 Velocities diff --git a/bench/POTENTIALS/in.rebo b/bench/POTENTIALS/in.rebo index 3b928fe1d5..63f5529112 100644 --- a/bench/POTENTIALS/in.rebo +++ b/bench/POTENTIALS/in.rebo @@ -11,7 +11,7 @@ neighbor 0.5 bin neigh_modify delay 5 every 1 pair_style rebo -pair_coeff * * CH.airebo C H +pair_coeff * * CH.rebo C H velocity all create 300.0 761341 diff --git a/bench/POTENTIALS/log.16Mar18.airebo.1 b/bench/POTENTIALS/log.16Mar18.airebo.1 deleted file mode 100644 index f33765fde8..0000000000 --- a/bench/POTENTIALS/log.16Mar18.airebo.1 +++ /dev/null @@ -1,87 +0,0 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# AIREBO polyethelene benchmark - -units metal -atom_style atomic - -read_data data.airebo - orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 60 atoms - -replicate 17 16 2 - orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) - 1 by 1 by 1 MPI processor grid - 32640 atoms - Time spent = 0.00154901 secs - -neighbor 0.5 bin -neigh_modify delay 5 every 1 - -pair_style airebo 3.0 1 1 -pair_coeff * * CH.airebo C H - -velocity all create 300.0 761341 - -fix 1 all nve -timestep 0.0005 - -thermo 10 -run 100 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.7 - ghost atom cutoff = 10.7 - binsize = 5.35, bins = 14 13 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair airebo, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 106.4 | 106.4 | 106.4 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -139299.7 0 -138034.03 7998.7287 - 10 161.33916 -138711.85 0 -138031.17 33242.273 - 20 208.59505 -138911.77 0 -138031.73 -3199.2371 - 30 139.73485 -138617.76 0 -138028.23 10890.529 - 40 142.15332 -138628.03 0 -138028.3 14614.022 - 50 114.21945 -138509.87 0 -138027.98 24700.885 - 60 164.9432 -138725.08 0 -138029.19 35135.722 - 70 162.14928 -138714.86 0 -138030.77 5666.4609 - 80 157.17575 -138694.81 0 -138031.7 19838.161 - 90 196.16354 -138859.65 0 -138032.05 -7942.9718 - 100 178.30378 -138783.8 0 -138031.55 31012.15 -Loop time of 60.9424 on 1 procs for 100 steps with 32640 atoms - -Performance: 0.071 ns/day, 338.569 hours/ns, 1.641 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 55.299 | 55.299 | 55.299 | 0.0 | 90.74 -Neigh | 5.5777 | 5.5777 | 5.5777 | 0.0 | 9.15 -Comm | 0.027658 | 0.027658 | 0.027658 | 0.0 | 0.05 -Output | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.00 -Modify | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.04 -Other | | 0.012 | | | 0.02 - -Nlocal: 32640 ave 32640 max 32640 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 48190 ave 48190 max 48190 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 2.22179e+07 ave 2.22179e+07 max 2.22179e+07 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 22217870 -Ave neighs/atom = 680.695 -Neighbor list builds = 8 -Dangerous builds = 0 -Total wall time: 0:01:02 diff --git a/bench/POTENTIALS/log.16Mar18.airebo.4 b/bench/POTENTIALS/log.16Mar18.airebo.4 deleted file mode 100644 index 00ae104ee3..0000000000 --- a/bench/POTENTIALS/log.16Mar18.airebo.4 +++ /dev/null @@ -1,87 +0,0 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# AIREBO polyethelene benchmark - -units metal -atom_style atomic - -read_data data.airebo - orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) - 1 by 1 by 4 MPI processor grid - reading atoms ... - 60 atoms - -replicate 17 16 2 - orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) - 2 by 2 by 1 MPI processor grid - 32640 atoms - Time spent = 0.00070262 secs - -neighbor 0.5 bin -neigh_modify delay 5 every 1 - -pair_style airebo 3.0 1 1 -pair_coeff * * CH.airebo C H - -velocity all create 300.0 761341 - -fix 1 all nve -timestep 0.0005 - -thermo 10 -run 100 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.7 - ghost atom cutoff = 10.7 - binsize = 5.35, bins = 14 13 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair airebo, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 29.37 | 29.75 | 30.13 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -139299.7 0 -138034.03 7998.7287 - 10 161.33916 -138711.85 0 -138031.17 33242.273 - 20 208.59505 -138911.77 0 -138031.73 -3199.2371 - 30 139.73485 -138617.76 0 -138028.23 10890.529 - 40 142.15332 -138628.03 0 -138028.3 14614.022 - 50 114.21945 -138509.87 0 -138027.98 24700.885 - 60 164.9432 -138725.08 0 -138029.19 35135.722 - 70 162.14928 -138714.86 0 -138030.77 5666.4609 - 80 157.17575 -138694.81 0 -138031.7 19838.161 - 90 196.16354 -138859.65 0 -138032.05 -7942.9718 - 100 178.30378 -138783.8 0 -138031.55 31012.15 -Loop time of 16.768 on 4 procs for 100 steps with 32640 atoms - -Performance: 0.258 ns/day, 93.156 hours/ns, 5.964 timesteps/s -99.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 14.538 | 14.589 | 14.654 | 1.3 | 87.00 -Neigh | 1.8853 | 1.8992 | 1.9159 | 0.8 | 11.33 -Comm | 0.18073 | 0.25896 | 0.31361 | 10.6 | 1.54 -Output | 0.00050807 | 0.0040419 | 0.0077746 | 5.6 | 0.02 -Modify | 0.0094635 | 0.0096973 | 0.0099616 | 0.2 | 0.06 -Other | | 0.007481 | | | 0.04 - -Nlocal: 8160 ave 8174 max 8146 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Nghost: 22614.5 ave 22629 max 22601 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 5.55447e+06 ave 5.56557e+06 max 5.54193e+06 min -Histogram: 1 0 0 1 0 0 0 1 0 1 - -Total # of neighbors = 22217870 -Ave neighs/atom = 680.695 -Neighbor list builds = 8 -Dangerous builds = 0 -Total wall time: 0:00:17 diff --git a/bench/POTENTIALS/log.16Mar18.reaxc.1 b/bench/POTENTIALS/log.16Mar18.reaxc.1 deleted file mode 100644 index 5d861cad09..0000000000 --- a/bench/POTENTIALS/log.16Mar18.reaxc.1 +++ /dev/null @@ -1,93 +0,0 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell - -units real -atom_style charge - -read_data data.reax - orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 58 atoms - -replicate 7 8 10 - orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123) - 1 by 1 by 1 MPI processor grid - 32480 atoms - Time spent = 0.00162625 secs - -velocity all create 300.0 9999 - -pair_style reax/c NULL -pair_coeff * * ffield.reax C H O N - -timestep 0.1 -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp ke pe pxx pyy pzz etotal - -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 12 13 12 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reax/c, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: half/ghost/bin/3d/newtoff - bin: standard - (2) fix qeq/reax, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 1727 | 1727 | 1727 Mbytes -Step Temp KinEng PotEng Pxx Pyy Pzz TotEng - 0 300 29044.119 -3232140.8 22804.879 -29365.593 6302.5637 -3203096.6 - 10 299.37479 28983.59 -3232075.2 21746.778 -23987.41 7610.2967 -3203091.6 - 20 295.5855 28616.735 -3231710.1 18178.568 -10871.882 10603.247 -3203093.3 - 30 289.48845 28026.457 -3231123.2 12146.362 4985.5572 13364.455 -3203096.8 - 40 282.66404 27365.76 -3230467.5 4284.2794 18132.771 14133.719 -3203101.7 - 50 274.97005 26620.876 -3229730.4 -3719.11 25519.692 12551.708 -3203109.5 - 60 266.11301 25763.393 -3228883.8 -9271.4049 27307.216 9753.2509 -3203120.4 - 70 259.3263 25106.346 -3228237.2 -11150.726 24238.382 6578.5306 -3203130.8 - 80 260.33956 25204.444 -3228344.2 -9576.6006 16737.65 3454.5747 -3203139.7 - 90 269.90199 26130.219 -3229275.5 -5906.376 5246.1572 467.31789 -3203145.3 - 100 280.76717 27182.117 -3230330.6 -1363.8281 -8133.2509 -1689.7711 -3203148.5 -Loop time of 437.886 on 1 procs for 100 steps with 32480 atoms - -Performance: 0.002 ns/day, 12163.512 hours/ns, 0.228 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 350.29 | 350.29 | 350.29 | 0.0 | 80.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.026264 | 0.026264 | 0.026264 | 0.0 | 0.01 -Output | 0.0024614 | 0.0024614 | 0.0024614 | 0.0 | 0.00 -Modify | 87.55 | 87.55 | 87.55 | 0.0 | 19.99 -Other | | 0.01296 | | | 0.00 - -Nlocal: 32480 ave 32480 max 32480 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 45128 ave 45128 max 45128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 12778082 -Ave neighs/atom = 393.414 -Neighbor list builds = 0 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:07:24 diff --git a/bench/POTENTIALS/log.16Mar18.reaxc.4 b/bench/POTENTIALS/log.16Mar18.reaxc.4 deleted file mode 100644 index d9e29a483d..0000000000 --- a/bench/POTENTIALS/log.16Mar18.reaxc.4 +++ /dev/null @@ -1,93 +0,0 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell - -units real -atom_style charge - -read_data data.reax - orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 58 atoms - -replicate 7 8 10 - orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123) - 1 by 2 by 2 MPI processor grid - 32480 atoms - Time spent = 0.000803709 secs - -velocity all create 300.0 9999 - -pair_style reax/c NULL -pair_coeff * * ffield.reax C H O N - -timestep 0.1 -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c - -thermo 10 -thermo_style custom step temp ke pe pxx pyy pzz etotal - -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 12 13 12 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reax/c, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: half/ghost/bin/3d/newtoff - bin: standard - (2) fix qeq/reax, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 647 | 647 | 647 Mbytes -Step Temp KinEng PotEng Pxx Pyy Pzz TotEng - 0 300 29044.119 -3232140.8 22804.879 -29365.593 6302.5638 -3203096.6 - 10 299.37479 28983.59 -3232075.2 21746.773 -23987.409 7610.2911 -3203091.6 - 20 295.58552 28616.737 -3231710.1 18178.576 -10871.874 10603.421 -3203093.3 - 30 289.48843 28026.455 -3231123.3 12146.158 4985.3436 13364.461 -3203096.8 - 40 282.66409 27365.764 -3230467.5 4284.5077 18133.151 14133.949 -3203101.7 - 50 274.97008 26620.879 -3229730.3 -3718.536 25520.328 12552.195 -3203109.5 - 60 266.11301 25763.393 -3228883.7 -9271.0381 27307.591 9753.5339 -3203120.4 - 70 259.32631 25106.348 -3228237.1 -11150.314 24238.962 6578.8636 -3203130.8 - 80 260.33966 25204.453 -3228344.1 -9575.5709 16738.467 3455.2525 -3203139.7 - 90 269.90213 26130.231 -3229275.5 -5906.0456 5246.2122 467.43473 -3203145.2 - 100 280.76727 27182.127 -3230330.6 -1363.1733 -8132.8726 -1689.3275 -3203148.4 -Loop time of 128.275 on 4 procs for 100 steps with 32480 atoms - -Performance: 0.007 ns/day, 3563.196 hours/ns, 0.780 timesteps/s -99.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 92.314 | 97.932 | 103.53 | 44.1 | 76.34 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.039458 | 5.6409 | 11.263 | 184.0 | 4.40 -Output | 0.00086117 | 0.0010868 | 0.0016167 | 0.9 | 0.00 -Modify | 24.687 | 24.688 | 24.69 | 0.0 | 19.25 -Other | | 0.01323 | | | 0.01 - -Nlocal: 8120 ave 8120 max 8120 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 21992 ave 21992 max 21992 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 13930976 -Ave neighs/atom = 428.909 -Neighbor list builds = 0 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:02:10 diff --git a/bench/POTENTIALS/log.16Mar18.rebo.1 b/bench/POTENTIALS/log.16Mar18.rebo.1 deleted file mode 100644 index 405b9c6dfb..0000000000 --- a/bench/POTENTIALS/log.16Mar18.rebo.1 +++ /dev/null @@ -1,87 +0,0 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# REBO polyethelene benchmark - -units metal -atom_style atomic - -read_data data.rebo - orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 60 atoms - -replicate 17 16 2 - orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) - 1 by 1 by 1 MPI processor grid - 32640 atoms - Time spent = 0.00151849 secs - -neighbor 0.5 bin -neigh_modify delay 5 every 1 - -pair_style rebo -pair_coeff * * CH.airebo C H - -velocity all create 300.0 761341 - -fix 1 all nve -timestep 0.0005 - -thermo 10 -run 100 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 22 21 16 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair rebo, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -138442.48 0 -137176.8 2464.5258 - 10 179.38052 -137930.92 0 -137174.12 15656.95 - 20 206.87725 -138046.63 0 -137173.83 -24042.005 - 30 150.80048 -137807.07 0 -137170.86 -16524.069 - 40 173.25027 -137902 0 -137171.07 -5716.7297 - 50 151.80552 -137812.01 0 -137171.55 3481.1096 - 60 199.08762 -138013.46 0 -137173.53 17882.906 - 70 217.8592 -138093.51 0 -137174.38 -12269.648 - 80 202.37612 -138029.05 0 -137175.24 -7622.1573 - 90 194.905 -137996.68 0 -137174.4 -32267.297 - 100 185.17966 -137954.16 0 -137172.9 -6902.1493 -Loop time of 5.17257 on 1 procs for 100 steps with 32640 atoms - -Performance: 0.835 ns/day, 28.737 hours/ns, 19.333 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.3427 | 3.3427 | 3.3427 | 0.0 | 64.62 -Neigh | 1.7764 | 1.7764 | 1.7764 | 0.0 | 34.34 -Comm | 0.017914 | 0.017914 | 0.017914 | 0.0 | 0.35 -Output | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.02 -Modify | 0.024357 | 0.024357 | 0.024357 | 0.0 | 0.47 -Other | | 0.01004 | | | 0.19 - -Nlocal: 32640 ave 32640 max 32640 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 26460 ave 26460 max 26460 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4902132 -Ave neighs/atom = 150.188 -Neighbor list builds = 9 -Dangerous builds = 0 -Total wall time: 0:00:05 diff --git a/bench/POTENTIALS/log.16Mar18.rebo.4 b/bench/POTENTIALS/log.16Mar18.rebo.4 deleted file mode 100644 index 543fb7400c..0000000000 --- a/bench/POTENTIALS/log.16Mar18.rebo.4 +++ /dev/null @@ -1,87 +0,0 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# REBO polyethelene benchmark - -units metal -atom_style atomic - -read_data data.rebo - orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579) - 1 by 1 by 4 MPI processor grid - reading atoms ... - 60 atoms - -replicate 17 16 2 - orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) - 2 by 2 by 1 MPI processor grid - 32640 atoms - Time spent = 0.000838995 secs - -neighbor 0.5 bin -neigh_modify delay 5 every 1 - -pair_style rebo -pair_coeff * * CH.airebo C H - -velocity all create 300.0 761341 - -fix 1 all nve -timestep 0.0005 - -thermo 10 -run 100 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.5 - ghost atom cutoff = 6.5 - binsize = 3.25, bins = 22 21 16 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair rebo, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.94 | 12.13 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -138442.48 0 -137176.8 2464.5258 - 10 179.38052 -137930.92 0 -137174.12 15656.95 - 20 206.87725 -138046.63 0 -137173.83 -24042.005 - 30 150.80048 -137807.07 0 -137170.86 -16524.069 - 40 173.25027 -137902 0 -137171.07 -5716.7297 - 50 151.80552 -137812.01 0 -137171.55 3481.1096 - 60 199.08762 -138013.46 0 -137173.53 17882.906 - 70 217.8592 -138093.51 0 -137174.38 -12269.648 - 80 202.37612 -138029.05 0 -137175.24 -7622.1573 - 90 194.905 -137996.68 0 -137174.4 -32267.297 - 100 185.17966 -137954.16 0 -137172.9 -6902.1493 -Loop time of 1.52214 on 4 procs for 100 steps with 32640 atoms - -Performance: 2.838 ns/day, 8.456 hours/ns, 65.697 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.88531 | 0.90632 | 0.92546 | 1.6 | 59.54 -Neigh | 0.53954 | 0.54258 | 0.54621 | 0.3 | 35.65 -Comm | 0.035654 | 0.058364 | 0.079543 | 7.0 | 3.83 -Output | 0.00048494 | 0.00065351 | 0.0011017 | 0.0 | 0.04 -Modify | 0.0090034 | 0.0090633 | 0.0091114 | 0.0 | 0.60 -Other | | 0.005168 | | | 0.34 - -Nlocal: 8160 ave 8163 max 8157 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 11605.8 ave 11615 max 11593 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1.22553e+06 ave 1.22734e+06 max 1.22455e+06 min -Histogram: 2 0 0 1 0 0 0 0 0 1 - -Total # of neighbors = 4902132 -Ave neighs/atom = 150.188 -Neighbor list builds = 9 -Dangerous builds = 0 -Total wall time: 0:00:01 diff --git a/bench/POTENTIALS/log.16Mar18.spce.1 b/bench/POTENTIALS/log.16Mar18.spce.1 deleted file mode 100644 index 8d4ccacf47..0000000000 --- a/bench/POTENTIALS/log.16Mar18.spce.1 +++ /dev/null @@ -1,132 +0,0 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# SPC/E water box benchmark - -units real -atom_style full - -read_data data.spce - orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 4500 atoms - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - reading bonds ... - 3000 bonds - reading angles ... - 1500 angles - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -replicate 2 4 1 - orthogonal box = (0.02645 0.02645 0.02641) to (71.0392 142.052 35.4736) - 1 by 1 by 1 MPI processor grid - 36000 atoms - 24000 bonds - 12000 angles - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - Time spent = 0.0105426 secs - -pair_style lj/cut/coul/long 9.8 9.8 -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 0.15535 3.166 -pair_coeff * 2 0.0000 0.0000 - -bond_style harmonic -angle_style harmonic -dihedral_style none -improper_style none - -bond_coeff 1 1000.00 1.000 -angle_coeff 1 100.0 109.47 - -special_bonds lj/coul 0.0 0.0 0.5 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify every 1 delay 10 check yes - -fix 1 all shake 0.0001 20 0 b 1 a 1 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 12000 = # of frozen angles -fix 2 all nvt temp 300.0 300.0 100.0 - -velocity all create 300 432567 dist uniform - -timestep 2.0 - -thermo_style one -thermo 50 - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.268801 - grid = 36 64 24 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0331015 - estimated relative force accuracy = 9.96841e-05 - using double precision FFTs - 3d grid and FFT values/proc = 91977 55296 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11.8 - ghost atom cutoff = 11.8 - binsize = 5.9, bins = 13 25 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 105.1 | 105.1 | 105.1 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -133281.51 0 -111820.57 516.17807 - 50 264.98553 -136986.74 0 -118030.61 -440.29256 - 100 274.45966 -136364.57 0 -116730.69 -128.61949 -Loop time of 20.172 on 1 procs for 100 steps with 36000 atoms - -Performance: 0.857 ns/day, 28.017 hours/ns, 4.957 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 15.818 | 15.818 | 15.818 | 0.0 | 78.41 -Bond | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 -Kspace | 1.966 | 1.966 | 1.966 | 0.0 | 9.75 -Neigh | 2.0639 | 2.0639 | 2.0639 | 0.0 | 10.23 -Comm | 0.043918 | 0.043918 | 0.043918 | 0.0 | 0.22 -Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 -Modify | 0.27056 | 0.27056 | 0.27056 | 0.0 | 1.34 -Other | | 0.009522 | | | 0.05 - -Nlocal: 36000 ave 36000 max 36000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 56963 ave 56963 max 56963 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.24625e+07 ave 1.24625e+07 max 1.24625e+07 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 12462451 -Ave neighs/atom = 346.179 -Ave special neighs/atom = 2 -Neighbor list builds = 9 -Dangerous builds = 6 -Total wall time: 0:00:20 diff --git a/bench/POTENTIALS/log.16Mar18.spce.4 b/bench/POTENTIALS/log.16Mar18.spce.4 deleted file mode 100644 index a8435de88c..0000000000 --- a/bench/POTENTIALS/log.16Mar18.spce.4 +++ /dev/null @@ -1,132 +0,0 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# SPC/E water box benchmark - -units real -atom_style full - -read_data data.spce - orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 4500 atoms - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - reading bonds ... - 3000 bonds - reading angles ... - 1500 angles - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -replicate 2 4 1 - orthogonal box = (0.02645 0.02645 0.02641) to (71.0392 142.052 35.4736) - 1 by 4 by 1 MPI processor grid - 36000 atoms - 24000 bonds - 12000 angles - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - Time spent = 0.00535488 secs - -pair_style lj/cut/coul/long 9.8 9.8 -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 0.15535 3.166 -pair_coeff * 2 0.0000 0.0000 - -bond_style harmonic -angle_style harmonic -dihedral_style none -improper_style none - -bond_coeff 1 1000.00 1.000 -angle_coeff 1 100.0 109.47 - -special_bonds lj/coul 0.0 0.0 0.5 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify every 1 delay 10 check yes - -fix 1 all shake 0.0001 20 0 b 1 a 1 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 12000 = # of frozen angles -fix 2 all nvt temp 300.0 300.0 100.0 - -velocity all create 300 432567 dist uniform - -timestep 2.0 - -thermo_style one -thermo 50 - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.268801 - grid = 36 64 24 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0331015 - estimated relative force accuracy = 9.96841e-05 - using double precision FFTs - 3d grid and FFT values/proc = 27993 13824 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11.8 - ghost atom cutoff = 11.8 - binsize = 5.9, bins = 13 25 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 37.74 | 37.74 | 37.74 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -133281.51 0 -111820.57 516.17807 - 50 264.98553 -136986.74 0 -118030.61 -440.29256 - 100 274.45966 -136364.57 0 -116730.69 -128.61949 -Loop time of 5.43807 on 4 procs for 100 steps with 36000 atoms - -Performance: 3.178 ns/day, 7.553 hours/ns, 18.389 timesteps/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.0016 | 4.0968 | 4.1706 | 3.3 | 75.34 -Bond | 7.1049e-05 | 8.5771e-05 | 0.00010586 | 0.0 | 0.00 -Kspace | 0.56386 | 0.63614 | 0.73036 | 8.3 | 11.70 -Neigh | 0.52575 | 0.52587 | 0.52594 | 0.0 | 9.67 -Comm | 0.045847 | 0.047308 | 0.048331 | 0.4 | 0.87 -Output | 9.1314e-05 | 0.00012183 | 0.00021172 | 0.0 | 0.00 -Modify | 0.12561 | 0.1258 | 0.12605 | 0.1 | 2.31 -Other | | 0.005944 | | | 0.11 - -Nlocal: 9000 ave 9002 max 8998 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 24134.2 ave 24184 max 24062 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Neighs: 3.11561e+06 ave 3.11676e+06 max 3.11446e+06 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 12462451 -Ave neighs/atom = 346.179 -Ave special neighs/atom = 2 -Neighbor list builds = 9 -Dangerous builds = 6 -Total wall time: 0:00:05 diff --git a/bench/POTENTIALS/log.16Mar18.adp.1 b/bench/POTENTIALS/log.9Oct20.adp.1 similarity index 57% rename from bench/POTENTIALS/log.16Mar18.adp.1 rename to bench/POTENTIALS/log.9Oct20.adp.1 index ad11730c91..0f7c3286ba 100644 --- a/bench/POTENTIALS/log.16Mar18.adp.1 +++ b/bench/POTENTIALS/log.9Oct20.adp.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Ni in ADP @@ -7,17 +6,18 @@ units metal atom_style atomic lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 +Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region box block 0 20 0 20 0 20 create_box 1 box -Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (70.400000 70.400000 70.400000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.00184107 secs + create_atoms CPU = 0.002 seconds pair_style adp pair_coeff * * Ni.adp Ni +Reading adp potential file Ni.adp with DATE: 2011-06-20 velocity all create 1600.0 376847 loop geom @@ -41,35 +41,35 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 27.56 | 27.56 | 27.56 Mbytes +Per MPI rank memory allocation (min/avg/max) = 27.57 | 27.57 | 27.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -142400 0 -135782.09 20259.105 100 793.05485 -139023.13 0 -135742.9 32175.694 -Loop time of 11.9854 on 1 procs for 100 steps with 32000 atoms +Loop time of 11.0841 on 1 procs for 100 steps with 32000 atoms -Performance: 3.604 ns/day, 6.659 hours/ns, 8.344 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 3.897 ns/day, 6.158 hours/ns, 9.022 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.447 | 11.447 | 11.447 | 0.0 | 95.51 -Neigh | 0.48465 | 0.48465 | 0.48465 | 0.0 | 4.04 -Comm | 0.019317 | 0.019317 | 0.019317 | 0.0 | 0.16 -Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.00 -Modify | 0.025319 | 0.025319 | 0.025319 | 0.0 | 0.21 -Other | | 0.009125 | | | 0.08 +Pair | 10.597 | 10.597 | 10.597 | 0.0 | 95.60 +Neigh | 0.43765 | 0.43765 | 0.43765 | 0.0 | 3.95 +Comm | 0.018561 | 0.018561 | 0.018561 | 0.0 | 0.17 +Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 +Modify | 0.023261 | 0.023261 | 0.023261 | 0.0 | 0.21 +Other | | 0.00792 | | | 0.07 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min +Nghost: 19911.0 ave 19911 max 19911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.33704e+06 ave 1.33704e+06 max 1.33704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1337035 -Ave neighs/atom = 41.7823 +Ave neighs/atom = 41.782344 Neighbor list builds = 13 Dangerous builds = 0 -Total wall time: 0:00:12 +Total wall time: 0:00:11 diff --git a/bench/POTENTIALS/log.16Mar18.adp.4 b/bench/POTENTIALS/log.9Oct20.adp.4 similarity index 58% rename from bench/POTENTIALS/log.16Mar18.adp.4 rename to bench/POTENTIALS/log.9Oct20.adp.4 index 89e7c47821..f7d5eabf1e 100644 --- a/bench/POTENTIALS/log.16Mar18.adp.4 +++ b/bench/POTENTIALS/log.9Oct20.adp.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Ni in ADP @@ -7,17 +6,18 @@ units metal atom_style atomic lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 +Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region box block 0 20 0 20 0 20 create_box 1 box -Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (70.400000 70.400000 70.400000) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.000586033 secs + create_atoms CPU = 0.001 seconds pair_style adp pair_coeff * * Ni.adp Ni +Reading adp potential file Ni.adp with DATE: 2011-06-20 velocity all create 1600.0 376847 loop geom @@ -45,30 +45,30 @@ Per MPI rank memory allocation (min/avg/max) = 12.45 | 12.45 | 12.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -142400 0 -135782.09 20259.105 100 793.05485 -139023.13 0 -135742.9 32175.694 -Loop time of 3.49752 on 4 procs for 100 steps with 32000 atoms +Loop time of 3.54402 on 4 procs for 100 steps with 32000 atoms -Performance: 12.352 ns/day, 1.943 hours/ns, 28.592 timesteps/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 12.190 ns/day, 1.969 hours/ns, 28.217 timesteps/s +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.3203 | 3.3261 | 3.3317 | 0.3 | 95.10 -Neigh | 0.12544 | 0.12594 | 0.12634 | 0.1 | 3.60 -Comm | 0.024059 | 0.03001 | 0.035574 | 2.9 | 0.86 -Output | 4.8161e-05 | 6.8128e-05 | 0.00011802 | 0.0 | 0.00 -Modify | 0.010666 | 0.010841 | 0.011109 | 0.2 | 0.31 -Other | | 0.00457 | | | 0.13 +Pair | 3.2768 | 3.3041 | 3.339 | 1.2 | 93.23 +Neigh | 0.11542 | 0.11601 | 0.11661 | 0.1 | 3.27 +Comm | 0.068218 | 0.10201 | 0.13103 | 7.0 | 2.88 +Output | 4.4823e-05 | 8.0943e-05 | 0.000175 | 0.0 | 0.00 +Modify | 0.010904 | 0.011064 | 0.011172 | 0.1 | 0.31 +Other | | 0.01075 | | | 0.30 -Nlocal: 8000 ave 8044 max 7960 min +Nlocal: 8000.00 ave 8044 max 7960 min Histogram: 1 0 0 1 0 1 0 0 0 1 -Nghost: 9131 ave 9171 max 9087 min +Nghost: 9131.00 ave 9171 max 9087 min Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 334259 ave 336108 max 332347 min +Neighs: 334259.0 ave 336108 max 332347 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 1337035 -Ave neighs/atom = 41.7823 +Ave neighs/atom = 41.782344 Neighbor list builds = 13 Dangerous builds = 0 diff --git a/bench/POTENTIALS/log.9Oct20.airebo.1 b/bench/POTENTIALS/log.9Oct20.airebo.1 new file mode 100644 index 0000000000..04e26eab9d --- /dev/null +++ b/bench/POTENTIALS/log.9Oct20.airebo.1 @@ -0,0 +1,90 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# AIREBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.airebo +Reading data file ... + orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (2.1000000 2.1000000 25.579000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 60 atoms + read_data CPU = 0.000 seconds + +replicate 17 16 2 +Replicating atoms ... + orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (69.300000 65.100000 51.158000) + 1 by 1 by 1 MPI processor grid + 32640 atoms + replicate CPU = 0.002 seconds + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style airebo 3.0 1 1 +pair_coeff * * CH.airebo C H +Reading airebo potential file CH.airebo with DATE: 2011-10-25 + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.7 + ghost atom cutoff = 10.7 + binsize = 5.35, bins = 14 13 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair airebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 106.4 | 106.4 | 106.4 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -139300.72 0 -138035.04 7988.6646 + 10 161.34683 -138712.9 0 -138032.19 33228.921 + 20 208.59504 -138912.79 0 -138032.74 -3211.8806 + 30 139.7513 -138618.85 0 -138029.25 10878.143 + 40 142.14562 -138629.02 0 -138029.32 14601.302 + 50 114.23401 -138510.95 0 -138029 24691.124 + 60 164.92002 -138726 0 -138030.21 35125.541 + 70 162.15256 -138715.9 0 -138031.79 5658.7946 + 80 157.16184 -138695.77 0 -138032.72 19824.698 + 90 196.15907 -138860.65 0 -138033.07 -7950.8463 + 100 178.31875 -138784.89 0 -138032.57 30997.671 +Loop time of 58.0757 on 1 procs for 100 steps with 32640 atoms + +Performance: 0.074 ns/day, 322.643 hours/ns, 1.722 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 53.513 | 53.513 | 53.513 | 0.0 | 92.14 +Neigh | 4.5013 | 4.5013 | 4.5013 | 0.0 | 7.75 +Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 0.05 +Output | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.00 +Modify | 0.02275 | 0.02275 | 0.02275 | 0.0 | 0.04 +Other | | 0.01074 | | | 0.02 + +Nlocal: 32640.0 ave 32640 max 32640 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 48190.0 ave 48190 max 48190 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2.22178e+07 ave 2.22178e+07 max 2.22178e+07 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 22217840 +Ave neighs/atom = 680.69363 +Neighbor list builds = 8 +Dangerous builds = 0 +Total wall time: 0:00:59 diff --git a/bench/POTENTIALS/log.9Oct20.airebo.4 b/bench/POTENTIALS/log.9Oct20.airebo.4 new file mode 100644 index 0000000000..a434d05dca --- /dev/null +++ b/bench/POTENTIALS/log.9Oct20.airebo.4 @@ -0,0 +1,90 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# AIREBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.airebo +Reading data file ... + orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (2.1000000 2.1000000 25.579000) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 60 atoms + read_data CPU = 0.000 seconds + +replicate 17 16 2 +Replicating atoms ... + orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (69.300000 65.100000 51.158000) + 2 by 2 by 1 MPI processor grid + 32640 atoms + replicate CPU = 0.001 seconds + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style airebo 3.0 1 1 +pair_coeff * * CH.airebo C H +Reading airebo potential file CH.airebo with DATE: 2011-10-25 + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.7 + ghost atom cutoff = 10.7 + binsize = 5.35, bins = 14 13 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair airebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 29.43 | 29.81 | 30.19 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -139300.72 0 -138035.04 7988.6646 + 10 161.34683 -138712.9 0 -138032.19 33228.921 + 20 208.59504 -138912.79 0 -138032.74 -3211.8806 + 30 139.7513 -138618.85 0 -138029.25 10878.143 + 40 142.14562 -138629.02 0 -138029.32 14601.302 + 50 114.23401 -138510.95 0 -138029 24691.124 + 60 164.92002 -138726 0 -138030.21 35125.541 + 70 162.15256 -138715.9 0 -138031.79 5658.7946 + 80 157.16184 -138695.77 0 -138032.72 19824.698 + 90 196.15907 -138860.65 0 -138033.07 -7950.8463 + 100 178.31875 -138784.89 0 -138032.57 30997.671 +Loop time of 17.206 on 4 procs for 100 steps with 32640 atoms + +Performance: 0.251 ns/day, 95.589 hours/ns, 5.812 timesteps/s +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.655 | 14.727 | 14.848 | 1.9 | 85.59 +Neigh | 1.5571 | 1.6135 | 1.6871 | 3.7 | 9.38 +Comm | 0.7741 | 0.83422 | 0.90385 | 5.8 | 4.85 +Output | 0.00047541 | 0.0027475 | 0.009517 | 7.5 | 0.02 +Modify | 0.0091925 | 0.009367 | 0.0096078 | 0.2 | 0.05 +Other | | 0.01908 | | | 0.11 + +Nlocal: 8160.00 ave 8174 max 8146 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 22614.5 ave 22629 max 22601 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 5.55446e+06 ave 5.56556e+06 max 5.54192e+06 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 22217840 +Ave neighs/atom = 680.69363 +Neighbor list builds = 8 +Dangerous builds = 0 +Total wall time: 0:00:17 diff --git a/bench/POTENTIALS/log.16Mar18.bop.1 b/bench/POTENTIALS/log.9Oct20.bop.1 similarity index 60% rename from bench/POTENTIALS/log.16Mar18.bop.1 rename to bench/POTENTIALS/log.9Oct20.bop.1 index 0690dc48a0..be5b634fb4 100644 --- a/bench/POTENTIALS/log.16Mar18.bop.1 +++ b/bench/POTENTIALS/log.9Oct20.bop.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk CdTe via BOP @@ -7,19 +6,18 @@ units metal atom_style atomic lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 6.82884 6.82884 6.82884 +Lattice spacing in x,y,z = 6.8288400 6.8288400 6.8288400 region box block 0 20 0 20 0 10 create_box 2 box -Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (136.57680 136.57680 68.288400) 1 by 1 by 1 MPI processor grid create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2 Created 32000 atoms - Time spent = 0.00191426 secs + create_atoms CPU = 0.002 seconds pair_style bop pair_coeff * * CdTe.bop.table Cd Te -Reading potential file CdTe.bop.table with DATE: 2012-06-25 -Reading potential file CdTe.bop.table with DATE: 2012-06-25 +Reading bop potential file CdTe.bop.table with DATE: 2012-06-25 mass 1 112.4 mass 2 127.6 @@ -51,32 +49,32 @@ Per MPI rank memory allocation (min/avg/max) = 19.39 | 19.39 | 19.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 1000 -69539.487 0 -65403.292 3473.2595 100 572.16481 -67769.936 0 -65403.35 1838.6993 -Loop time of 24.1696 on 1 procs for 100 steps with 32000 atoms +Loop time of 36.0284 on 1 procs for 100 steps with 32000 atoms -Performance: 0.357 ns/day, 67.138 hours/ns, 4.137 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.240 ns/day, 100.079 hours/ns, 2.776 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 23.355 | 23.355 | 23.355 | 0.0 | 96.63 -Neigh | 0.7545 | 0.7545 | 0.7545 | 0.0 | 3.12 -Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 0.11 -Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 -Modify | 0.024145 | 0.024145 | 0.024145 | 0.0 | 0.10 -Other | | 0.009326 | | | 0.04 +Pair | 35.306 | 35.306 | 35.306 | 0.0 | 97.99 +Neigh | 0.66375 | 0.66375 | 0.66375 | 0.0 | 1.84 +Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 0.08 +Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 +Modify | 0.022574 | 0.022574 | 0.022574 | 0.0 | 0.06 +Other | | 0.008374 | | | 0.02 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 35071 ave 35071 max 35071 min +Nghost: 35071.0 ave 35071 max 35071 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min +Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 141288 ave 141288 max 141288 min +FullNghs: 141288.0 ave 141288 max 141288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141288 -Ave neighs/atom = 4.41525 +Ave neighs/atom = 4.4152500 Neighbor list builds = 14 Dangerous builds = 0 -Total wall time: 0:00:24 +Total wall time: 0:00:36 diff --git a/bench/POTENTIALS/log.16Mar18.bop.4 b/bench/POTENTIALS/log.9Oct20.bop.4 similarity index 57% rename from bench/POTENTIALS/log.16Mar18.bop.4 rename to bench/POTENTIALS/log.9Oct20.bop.4 index 13eca0c7e4..4da6daa05f 100644 --- a/bench/POTENTIALS/log.16Mar18.bop.4 +++ b/bench/POTENTIALS/log.9Oct20.bop.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk CdTe via BOP @@ -7,19 +6,18 @@ units metal atom_style atomic lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25 -Lattice spacing in x,y,z = 6.82884 6.82884 6.82884 +Lattice spacing in x,y,z = 6.8288400 6.8288400 6.8288400 region box block 0 20 0 20 0 10 create_box 2 box -Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (136.57680 136.57680 68.288400) 2 by 2 by 1 MPI processor grid create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2 Created 32000 atoms - Time spent = 0.000597477 secs + create_atoms CPU = 0.001 seconds pair_style bop pair_coeff * * CdTe.bop.table Cd Te -Reading potential file CdTe.bop.table with DATE: 2012-06-25 -Reading potential file CdTe.bop.table with DATE: 2012-06-25 +Reading bop potential file CdTe.bop.table with DATE: 2012-06-25 mass 1 112.4 mass 2 127.6 @@ -47,36 +45,36 @@ Neighbor list info ... pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 8.497 | 8.497 | 8.497 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.495 | 8.495 | 8.495 Mbytes Step Temp E_pair E_mol TotEng Press 0 1000 -69539.487 0 -65403.292 3473.2595 100 572.16481 -67769.936 0 -65403.35 1838.6993 -Loop time of 6.50033 on 4 procs for 100 steps with 32000 atoms +Loop time of 10.2579 on 4 procs for 100 steps with 32000 atoms -Performance: 1.329 ns/day, 18.056 hours/ns, 15.384 timesteps/s -99.2% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.842 ns/day, 28.494 hours/ns, 9.749 timesteps/s +97.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.7879 | 5.975 | 6.1607 | 5.4 | 91.92 -Neigh | 0.27603 | 0.27621 | 0.27647 | 0.0 | 4.25 -Comm | 0.049869 | 0.23531 | 0.42241 | 27.2 | 3.62 -Output | 4.9829e-05 | 5.9724e-05 | 8.5592e-05 | 0.0 | 0.00 -Modify | 0.0089927 | 0.0090921 | 0.0092406 | 0.1 | 0.14 -Other | | 0.004665 | | | 0.07 +Pair | 9.0899 | 9.3839 | 9.6808 | 6.9 | 91.48 +Neigh | 0.24734 | 0.2533 | 0.25828 | 0.8 | 2.47 +Comm | 0.30495 | 0.60685 | 0.89832 | 27.5 | 5.92 +Output | 4.673e-05 | 7.695e-05 | 0.00016189 | 0.0 | 0.00 +Modify | 0.0092409 | 0.00937 | 0.0094445 | 0.1 | 0.09 +Other | | 0.004455 | | | 0.04 -Nlocal: 8000 ave 8006 max 7994 min +Nlocal: 8000.00 ave 8006 max 7994 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 15171 ave 15177 max 15165 min +Nghost: 15171.0 ave 15177 max 15165 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min +Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 35322 ave 35412 max 35267 min +FullNghs: 35322.0 ave 35412 max 35267 min Histogram: 1 0 1 1 0 0 0 0 0 1 Total # of neighbors = 141288 -Ave neighs/atom = 4.41525 +Ave neighs/atom = 4.4152500 Neighbor list builds = 14 Dangerous builds = 0 -Total wall time: 0:00:06 +Total wall time: 0:00:10 diff --git a/bench/POTENTIALS/log.16Mar18.comb.1 b/bench/POTENTIALS/log.9Oct20.comb.1 similarity index 76% rename from bench/POTENTIALS/log.16Mar18.comb.1 rename to bench/POTENTIALS/log.9Oct20.comb.1 index b6b8505299..8db8f2564a 100644 --- a/bench/POTENTIALS/log.16Mar18.comb.1 +++ b/bench/POTENTIALS/log.9Oct20.comb.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # SiO2 for COMB potential @@ -7,10 +6,12 @@ units metal atom_style charge read_data data.comb - triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0) +Reading data file ... + triclinic box = (0.0000000 0.0000000 0.0000000) to (74.580000 74.580000 83.064000) with tilt (0.0000000 0.0000000 0.0000000) 1 by 1 by 1 MPI processor grid reading atoms ... 32400 atoms + read_data CPU = 0.022 seconds mass 1 28.0855 group type1 type 1 @@ -63,32 +64,32 @@ Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Press Volume 80 272.98301 -6.803583 -6.8388677 4.6404093 -11.479277 2.8932784 -1.4466392 -9896.1704 462016.62 90 305.77651 -6.8036184 -6.8431419 4.6512736 -11.494415 2.8953109 -1.4476554 -15675.983 462016.62 100 331.58255 -6.8036753 -6.8465344 4.662727 -11.509261 2.897273 -1.4486365 -21675.515 462016.62 -Loop time of 517.206 on 1 procs for 100 steps with 32400 atoms +Loop time of 426.185 on 1 procs for 100 steps with 32400 atoms -Performance: 0.003 ns/day, 7183.417 hours/ns, 0.193 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.004 ns/day, 5919.239 hours/ns, 0.235 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 114.18 | 114.18 | 114.18 | 0.0 | 22.08 -Neigh | 0.47558 | 0.47558 | 0.47558 | 0.0 | 0.09 -Comm | 0.030611 | 0.030611 | 0.030611 | 0.0 | 0.01 -Output | 0.0024922 | 0.0024922 | 0.0024922 | 0.0 | 0.00 -Modify | 402.51 | 402.51 | 402.51 | 0.0 | 77.82 -Other | | 0.006137 | | | 0.00 +Pair | 87.4 | 87.4 | 87.4 | 0.0 | 20.51 +Neigh | 0.3908 | 0.3908 | 0.3908 | 0.0 | 0.09 +Comm | 0.029936 | 0.029936 | 0.029936 | 0.0 | 0.01 +Output | 0.0024605 | 0.0024605 | 0.0024605 | 0.0 | 0.00 +Modify | 338.36 | 338.36 | 338.36 | 0.0 | 79.39 +Other | | 0.005751 | | | 0.00 -Nlocal: 32400 ave 32400 max 32400 min +Nlocal: 32400.0 ave 32400 max 32400 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 42518 ave 42518 max 42518 min +Nghost: 42518.0 ave 42518 max 42518 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min +Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85317e+07 ave 1.85317e+07 max 1.85317e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18531740 -Ave neighs/atom = 571.967 +Ave neighs/atom = 571.96728 Neighbor list builds = 1 Dangerous builds = 0 -Total wall time: 0:09:18 +Total wall time: 0:07:40 diff --git a/bench/POTENTIALS/log.16Mar18.comb.4 b/bench/POTENTIALS/log.9Oct20.comb.4 similarity index 74% rename from bench/POTENTIALS/log.16Mar18.comb.4 rename to bench/POTENTIALS/log.9Oct20.comb.4 index d9a7cf8d75..247ebdc528 100644 --- a/bench/POTENTIALS/log.16Mar18.comb.4 +++ b/bench/POTENTIALS/log.9Oct20.comb.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # SiO2 for COMB potential @@ -7,10 +6,12 @@ units metal atom_style charge read_data data.comb - triclinic box = (0 0 0) to (74.58 74.58 83.064) with tilt (0 0 0) +Reading data file ... + triclinic box = (0.0000000 0.0000000 0.0000000) to (74.580000 74.580000 83.064000) with tilt (0.0000000 0.0000000 0.0000000) 1 by 2 by 2 MPI processor grid reading atoms ... 32400 atoms + read_data CPU = 0.031 seconds mass 1 28.0855 group type1 type 1 @@ -50,7 +51,7 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 32.11 | 32.11 | 32.11 Mbytes +Per MPI rank memory allocation (min/avg/max) = 32.28 | 32.28 | 32.29 Mbytes Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Press Volume 0 300 -6.8032038 -6.8419806 4.6274455 -11.469426 2.8875895 -1.4437947 13386.415 462016.62 10 273.21913 -6.8032489 -6.8385642 4.6221303 -11.460695 2.8872353 -1.4436176 13076.442 462016.62 @@ -63,32 +64,32 @@ Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Press Volume 80 272.98301 -6.803583 -6.8388677 4.6404093 -11.479277 2.8932784 -1.4466392 -9896.1704 462016.62 90 305.77651 -6.8036184 -6.8431419 4.6512736 -11.494415 2.8953109 -1.4476554 -15675.983 462016.62 100 331.58255 -6.8036753 -6.8465344 4.662727 -11.509261 2.897273 -1.4486365 -21675.515 462016.62 -Loop time of 131.437 on 4 procs for 100 steps with 32400 atoms +Loop time of 116.902 on 4 procs for 100 steps with 32400 atoms -Performance: 0.013 ns/day, 1825.518 hours/ns, 0.761 timesteps/s -99.2% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.015 ns/day, 1623.637 hours/ns, 0.855 timesteps/s +97.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 28.847 | 28.874 | 28.913 | 0.5 | 21.97 -Neigh | 0.10981 | 0.11084 | 0.11145 | 0.2 | 0.08 -Comm | 0.28924 | 0.32866 | 0.3556 | 4.5 | 0.25 -Output | 0.0010426 | 0.0011656 | 0.0015302 | 0.6 | 0.00 -Modify | 102.12 | 102.12 | 102.12 | 0.0 | 77.69 -Other | | 0.003455 | | | 0.00 +Pair | 22.866 | 23.181 | 23.375 | 4.0 | 19.83 +Neigh | 0.093812 | 0.094818 | 0.095301 | 0.2 | 0.08 +Comm | 0.94054 | 1.1329 | 1.4505 | 18.1 | 0.97 +Output | 0.0011141 | 0.001422 | 0.0023448 | 1.4 | 0.00 +Modify | 92.485 | 92.488 | 92.494 | 0.0 | 79.12 +Other | | 0.003673 | | | 0.00 -Nlocal: 8100 ave 8110 max 8090 min +Nlocal: 8100.00 ave 8110 max 8090 min Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 20725.2 ave 20772 max 20694 min +Nghost: 20725.2 ave 20772 max 20694 min Histogram: 1 1 0 0 1 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min +Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 4.63294e+06 ave 4.63866e+06 max 4.62736e+06 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 18531740 -Ave neighs/atom = 571.967 +Ave neighs/atom = 571.96728 Neighbor list builds = 1 Dangerous builds = 0 -Total wall time: 0:02:21 +Total wall time: 0:02:06 diff --git a/bench/POTENTIALS/log.16Mar18.dpd.1 b/bench/POTENTIALS/log.9Oct20.dpd.1 similarity index 60% rename from bench/POTENTIALS/log.16Mar18.dpd.1 rename to bench/POTENTIALS/log.9Oct20.dpd.1 index 1f850877aa..6cd517eaf6 100644 --- a/bench/POTENTIALS/log.16Mar18.dpd.1 +++ b/bench/POTENTIALS/log.9Oct20.dpd.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # DPD benchmark @@ -8,14 +7,14 @@ atom_style atomic comm_modify mode single vel yes lattice fcc 3.0 -Lattice spacing in x,y,z = 1.10064 1.10064 1.10064 +Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424 region box block 0 20 0 20 0 20 create_box 1 box -Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (22.012848 22.012848 22.012848) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.0018332 secs + create_atoms CPU = 0.002 seconds mass 1 1.0 velocity all create 1.0 87287 loop geom @@ -46,30 +45,30 @@ Per MPI rank memory allocation (min/avg/max) = 11.32 | 11.32 | 11.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 3.6872574 0 5.1872105 28.880274 100 1.0246036 4.5727353 0 6.1095927 23.859969 -Loop time of 3.09286 on 1 procs for 100 steps with 32000 atoms +Loop time of 2.63541 on 1 procs for 100 steps with 32000 atoms -Performance: 111741.340 tau/day, 32.333 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 131137.146 tau/day, 37.945 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.5326 | 1.5326 | 1.5326 | 0.0 | 49.55 -Neigh | 1.4771 | 1.4771 | 1.4771 | 0.0 | 47.76 -Comm | 0.044292 | 0.044292 | 0.044292 | 0.0 | 1.43 -Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.00 -Modify | 0.022322 | 0.022322 | 0.022322 | 0.0 | 0.72 -Other | | 0.01648 | | | 0.53 +Pair | 1.1841 | 1.1841 | 1.1841 | 0.0 | 44.93 +Neigh | 1.3737 | 1.3737 | 1.3737 | 0.0 | 52.12 +Comm | 0.04266 | 0.04266 | 0.04266 | 0.0 | 1.62 +Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 +Modify | 0.020128 | 0.020128 | 0.020128 | 0.0 | 0.76 +Other | | 0.01468 | | | 0.56 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 14981 ave 14981 max 14981 min +Nghost: 14981.0 ave 14981 max 14981 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 660587 ave 660587 max 660587 min +Neighs: 660587.0 ave 660587 max 660587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660587 -Ave neighs/atom = 20.6433 +Ave neighs/atom = 20.643344 Neighbor list builds = 50 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:02 diff --git a/bench/POTENTIALS/log.16Mar18.dpd.4 b/bench/POTENTIALS/log.9Oct20.dpd.4 similarity index 58% rename from bench/POTENTIALS/log.16Mar18.dpd.4 rename to bench/POTENTIALS/log.9Oct20.dpd.4 index 0fce0517c2..a51fa575d7 100644 --- a/bench/POTENTIALS/log.16Mar18.dpd.4 +++ b/bench/POTENTIALS/log.9Oct20.dpd.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # DPD benchmark @@ -8,14 +7,14 @@ atom_style atomic comm_modify mode single vel yes lattice fcc 3.0 -Lattice spacing in x,y,z = 1.10064 1.10064 1.10064 +Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424 region box block 0 20 0 20 0 20 create_box 1 box -Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (22.012848 22.012848 22.012848) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.000589132 secs + create_atoms CPU = 0.001 seconds mass 1 1.0 velocity all create 1.0 87287 loop geom @@ -42,34 +41,34 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.874 | 3.874 | 3.874 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.875 | 3.875 | 3.875 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 3.6872574 0 5.1872105 28.911346 100 1.0219182 4.5817845 0 6.1146139 23.803115 -Loop time of 0.83904 on 4 procs for 100 steps with 32000 atoms +Loop time of 0.882096 on 4 procs for 100 steps with 32000 atoms -Performance: 411899.440 tau/day, 119.184 timesteps/s -99.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 391793.935 tau/day, 113.366 timesteps/s +93.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.39605 | 0.40101 | 0.40702 | 0.6 | 47.79 -Neigh | 0.38186 | 0.38494 | 0.38738 | 0.4 | 45.88 -Comm | 0.032073 | 0.039688 | 0.045953 | 2.9 | 4.73 -Output | 4.4823e-05 | 5.4002e-05 | 7.844e-05 | 0.0 | 0.01 -Modify | 0.0056572 | 0.0056887 | 0.0057547 | 0.1 | 0.68 -Other | | 0.007655 | | | 0.91 +Pair | 0.31428 | 0.33654 | 0.37754 | 4.4 | 38.15 +Neigh | 0.36308 | 0.3849 | 0.41542 | 3.1 | 43.63 +Comm | 0.07276 | 0.14322 | 0.1842 | 11.3 | 16.24 +Output | 4.22e-05 | 5.2989e-05 | 8.2493e-05 | 0.0 | 0.01 +Modify | 0.0057678 | 0.0060433 | 0.0065472 | 0.4 | 0.69 +Other | | 0.01134 | | | 1.29 -Nlocal: 8000 ave 8014 max 7986 min +Nlocal: 8000.00 ave 8014 max 7986 min Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 6744 ave 6764 max 6726 min +Nghost: 6744.00 ave 6764 max 6726 min Histogram: 1 0 0 1 0 1 0 0 0 1 -Neighs: 165107 ave 166433 max 163419 min +Neighs: 165107.0 ave 166433 max 163419 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 660428 -Ave neighs/atom = 20.6384 +Ave neighs/atom = 20.638375 Neighbor list builds = 50 Dangerous builds = 0 Total wall time: 0:00:00 diff --git a/bench/POTENTIALS/log.16Mar18.eam.1 b/bench/POTENTIALS/log.9Oct20.eam.1 similarity index 61% rename from bench/POTENTIALS/log.16Mar18.eam.1 rename to bench/POTENTIALS/log.9Oct20.eam.1 index adda19283a..ae7c1fe939 100644 --- a/bench/POTENTIALS/log.16Mar18.eam.1 +++ b/bench/POTENTIALS/log.9Oct20.eam.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Cu in EAM @@ -7,17 +6,18 @@ units metal atom_style atomic lattice fcc 3.615 -Lattice spacing in x,y,z = 3.615 3.615 3.615 +Lattice spacing in x,y,z = 3.6150000 3.6150000 3.6150000 region box block 0 20 0 20 0 20 create_box 1 box -Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (72.300000 72.300000 72.300000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.00185037 secs + create_atoms CPU = 0.002 seconds pair_style eam pair_coeff 1 1 Cu_u3.eam +Reading eam potential file Cu_u3.eam with DATE: 2007-06-11 velocity all create 1600.0 376847 loop geom @@ -45,30 +45,30 @@ Per MPI rank memory allocation (min/avg/max) = 16.83 | 16.83 | 16.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -113280 0 -106662.09 18703.573 100 801.832 -109957.3 0 -106640.77 51322.821 -Loop time of 3.92295 on 1 procs for 100 steps with 32000 atoms +Loop time of 3.70399 on 1 procs for 100 steps with 32000 atoms -Performance: 11.012 ns/day, 2.179 hours/ns, 25.491 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 11.663 ns/day, 2.058 hours/ns, 26.998 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.3913 | 3.3913 | 3.3913 | 0.0 | 86.45 -Neigh | 0.48107 | 0.48107 | 0.48107 | 0.0 | 12.26 -Comm | 0.01729 | 0.01729 | 0.01729 | 0.0 | 0.44 -Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.00 -Modify | 0.024349 | 0.024349 | 0.024349 | 0.0 | 0.62 -Other | | 0.008847 | | | 0.23 +Pair | 3.2216 | 3.2216 | 3.2216 | 0.0 | 86.98 +Neigh | 0.43766 | 0.43766 | 0.43766 | 0.0 | 11.82 +Comm | 0.015404 | 0.015404 | 0.015404 | 0.0 | 0.42 +Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 +Modify | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.58 +Other | | 0.007627 | | | 0.21 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19909 ave 19909 max 19909 min +Nghost: 19909.0 ave 19909 max 19909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207784 -Ave neighs/atom = 37.7433 +Ave neighs/atom = 37.743250 Neighbor list builds = 13 Dangerous builds = 0 Total wall time: 0:00:03 diff --git a/bench/POTENTIALS/log.16Mar18.eam.4 b/bench/POTENTIALS/log.9Oct20.eam.4 similarity index 55% rename from bench/POTENTIALS/log.16Mar18.eam.4 rename to bench/POTENTIALS/log.9Oct20.eam.4 index 22d83d0867..4c9efa4c06 100644 --- a/bench/POTENTIALS/log.16Mar18.eam.4 +++ b/bench/POTENTIALS/log.9Oct20.eam.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Cu in EAM @@ -7,17 +6,18 @@ units metal atom_style atomic lattice fcc 3.615 -Lattice spacing in x,y,z = 3.615 3.615 3.615 +Lattice spacing in x,y,z = 3.6150000 3.6150000 3.6150000 region box block 0 20 0 20 0 20 create_box 1 box -Created orthogonal box = (0 0 0) to (72.3 72.3 72.3) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (72.300000 72.300000 72.300000) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.000595331 secs + create_atoms CPU = 0.001 seconds pair_style eam pair_coeff 1 1 Cu_u3.eam +Reading eam potential file Cu_u3.eam with DATE: 2007-06-11 velocity all create 1600.0 376847 loop geom @@ -41,34 +41,34 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.381 | 7.381 | 7.381 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.382 | 7.382 | 7.382 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -113280 0 -106662.09 18703.573 100 801.832 -109957.3 0 -106640.77 51322.821 -Loop time of 1.04497 on 4 procs for 100 steps with 32000 atoms +Loop time of 1.01466 on 4 procs for 100 steps with 32000 atoms -Performance: 41.341 ns/day, 0.581 hours/ns, 95.697 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 42.576 ns/day, 0.564 hours/ns, 98.555 timesteps/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.88513 | 0.88724 | 0.89191 | 0.3 | 84.91 -Neigh | 0.12418 | 0.12458 | 0.12511 | 0.1 | 11.92 -Comm | 0.015654 | 0.020543 | 0.022984 | 2.0 | 1.97 -Output | 4.8637e-05 | 5.8711e-05 | 8.6546e-05 | 0.0 | 0.01 -Modify | 0.0085199 | 0.0085896 | 0.0086446 | 0.1 | 0.82 -Other | | 0.003959 | | | 0.38 +Pair | 0.86683 | 0.86797 | 0.86877 | 0.1 | 85.54 +Neigh | 0.11567 | 0.11681 | 0.11992 | 0.5 | 11.51 +Comm | 0.015399 | 0.017346 | 0.018526 | 0.9 | 1.71 +Output | 4.6253e-05 | 8.1241e-05 | 0.00017262 | 0.0 | 0.01 +Modify | 0.0085337 | 0.0085824 | 0.0086181 | 0.0 | 0.85 +Other | | 0.003876 | | | 0.38 -Nlocal: 8000 ave 8008 max 7993 min +Nlocal: 8000.00 ave 8008 max 7993 min Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 9130.25 ave 9138 max 9122 min +Nghost: 9130.25 ave 9138 max 9122 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 301946 ave 302392 max 301360 min +Neighs: 301946.0 ave 302392 max 301360 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 1207784 -Ave neighs/atom = 37.7433 +Ave neighs/atom = 37.743250 Neighbor list builds = 13 Dangerous builds = 0 Total wall time: 0:00:01 diff --git a/bench/POTENTIALS/log.16Mar18.eff.1 b/bench/POTENTIALS/log.9Oct20.eff.1 similarity index 77% rename from bench/POTENTIALS/log.16Mar18.eff.1 rename to bench/POTENTIALS/log.9Oct20.eff.1 index 8174b35127..0548f1707f 100644 --- a/bench/POTENTIALS/log.16Mar18.eff.1 +++ b/bench/POTENTIALS/log.9Oct20.eff.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # eFF benchmark of H plasma @@ -7,12 +6,14 @@ units electron atom_style electron read_data data.eff - orthogonal box = (0 0 0) to (41.9118 41.9118 41.9118) +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.911791 41.911791 41.911791) 1 by 1 by 1 MPI processor grid reading atoms ... 32000 atoms reading velocities ... 32000 velocities + read_data CPU = 0.040 seconds pair_style eff/cut 12 pair_coeff * * @@ -42,7 +43,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 370.9 | 370.9 | 370.9 Mbytes +Per MPI rank memory allocation (min/avg/max) = 371.5 | 371.5 | 371.5 Mbytes Step TotEng PotEng KinEng Temp Press 0 4046.5854 796.63785 3249.9475 42763.133 4.4764483e+12 5 4046.5854 796.95799 3249.6274 42758.92 4.4728546e+12 @@ -65,33 +66,33 @@ Step TotEng PotEng KinEng Temp Press 90 4046.5857 864.14162 3182.4441 41874.916 4.3868277e+12 95 4046.5857 871.30234 3175.2834 41780.695 4.3805068e+12 100 4046.5858 878.76023 3167.8255 41682.563 4.3740731e+12 -Loop time of 323.031 on 1 procs for 100 steps with 32000 atoms +Loop time of 344.943 on 1 procs for 100 steps with 32000 atoms -Performance: 26.747 fs/day, 0.897 hours/fs, 0.310 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 25.048 fs/day, 0.958 hours/fs, 0.290 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 322.78 | 322.78 | 322.78 | 0.0 | 99.92 +Pair | 344.71 | 344.71 | 344.71 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.1876 | 0.1876 | 0.1876 | 0.0 | 0.06 -Output | 0.0027025 | 0.0027025 | 0.0027025 | 0.0 | 0.00 -Modify | 0.032475 | 0.032475 | 0.032475 | 0.0 | 0.01 -Other | | 0.02538 | | | 0.01 +Comm | 0.1763 | 0.1763 | 0.1763 | 0.0 | 0.05 +Output | 0.0024362 | 0.0024362 | 0.0024362 | 0.0 | 0.00 +Modify | 0.030869 | 0.030869 | 0.030869 | 0.0 | 0.01 +Other | | 0.02272 | | | 0.01 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 114349 ave 114349 max 114349 min +Nghost: 114349.0 ave 114349 max 114349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8.10572e+07 ave 8.10572e+07 max 8.10572e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81057159 -Ave neighs/atom = 2533.04 +Ave neighs/atom = 2533.0362 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:05:27 +Total wall time: 0:05:49 diff --git a/bench/POTENTIALS/log.16Mar18.eff.4 b/bench/POTENTIALS/log.9Oct20.eff.4 similarity index 77% rename from bench/POTENTIALS/log.16Mar18.eff.4 rename to bench/POTENTIALS/log.9Oct20.eff.4 index 8ed4a797cf..eac51c1739 100644 --- a/bench/POTENTIALS/log.16Mar18.eff.4 +++ b/bench/POTENTIALS/log.9Oct20.eff.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # eFF benchmark of H plasma @@ -7,12 +6,14 @@ units electron atom_style electron read_data data.eff - orthogonal box = (0 0 0) to (41.9118 41.9118 41.9118) +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.911791 41.911791 41.911791) 1 by 2 by 2 MPI processor grid reading atoms ... 32000 atoms reading velocities ... 32000 velocities + read_data CPU = 0.064 seconds pair_style eff/cut 12 pair_coeff * * @@ -42,7 +43,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 101.4 | 104.8 | 108.3 Mbytes +Per MPI rank memory allocation (min/avg/max) = 102.1 | 105.5 | 109.0 Mbytes Step TotEng PotEng KinEng Temp Press 0 4046.5854 796.63785 3249.9475 42763.133 4.4764483e+12 5 4046.5854 796.95799 3249.6274 42758.92 4.4728546e+12 @@ -65,33 +66,33 @@ Step TotEng PotEng KinEng Temp Press 90 4046.5857 864.14162 3182.4441 41874.916 4.3868277e+12 95 4046.5857 871.30234 3175.2834 41780.695 4.3805068e+12 100 4046.5858 878.76023 3167.8255 41682.563 4.3740731e+12 -Loop time of 90.1636 on 4 procs for 100 steps with 32000 atoms +Loop time of 100.431 on 4 procs for 100 steps with 32000 atoms -Performance: 95.826 fs/day, 0.250 hours/fs, 1.109 timesteps/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 86.029 fs/day, 0.279 hours/fs, 0.996 timesteps/s +95.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 83.772 | 86.516 | 89.593 | 29.5 | 95.95 +Pair | 89.149 | 93.787 | 97.971 | 41.9 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.51677 | 3.5934 | 6.3368 | 144.6 | 3.99 -Output | 0.0012872 | 0.0018208 | 0.0024981 | 1.0 | 0.00 -Modify | 0.017231 | 0.018405 | 0.01983 | 0.8 | 0.02 -Other | | 0.03431 | | | 0.04 +Comm | 2.4073 | 6.5821 | 11.21 | 157.8 | 6.55 +Output | 0.0014203 | 0.0094504 | 0.019111 | 8.3 | 0.01 +Modify | 0.016678 | 0.016999 | 0.017425 | 0.2 | 0.02 +Other | | 0.03524 | | | 0.04 -Nlocal: 8000 ave 8112 max 7875 min +Nlocal: 8000.00 ave 8112 max 7875 min Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 65589 ave 66004 max 65177 min +Nghost: 65589.0 ave 66004 max 65177 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 2.02643e+07 ave 2.11126e+07 max 1.94058e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 81057159 -Ave neighs/atom = 2533.04 +Ave neighs/atom = 2533.0362 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:01:31 +Total wall time: 0:01:42 diff --git a/bench/POTENTIALS/log.16Mar18.eim.1 b/bench/POTENTIALS/log.9Oct20.eim.1 similarity index 59% rename from bench/POTENTIALS/log.16Mar18.eim.1 rename to bench/POTENTIALS/log.9Oct20.eim.1 index e7908fa22e..18d3136f43 100644 --- a/bench/POTENTIALS/log.16Mar18.eim.1 +++ b/bench/POTENTIALS/log.9Oct20.eim.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # EIM benchmark # if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single @@ -9,12 +8,14 @@ units metal atom_style atomic read_data data.eim - orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58) +Reading data file ... + orthogonal box = (-0.5 -0.5 -0.5) to (71.580002 143.66000 71.580002) 1 by 1 by 1 MPI processor grid reading atoms ... 32000 atoms reading velocities ... 32000 velocities + read_data CPU = 0.024 seconds pair_style eim pair_coeff * * Na Cl ffield.eim Na Cl @@ -44,34 +45,34 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 17.72 | 17.72 | 17.72 Mbytes +Per MPI rank memory allocation (min/avg/max) = 17.74 | 17.74 | 17.74 Mbytes Step PotEng Pxx Pyy Pzz Temp 0 -90567.58 -117883.6 -118039.81 -117894.07 1400 - 100 -91997.012 -4104.7052 -4138.276 -4145.8936 944.10136 -Loop time of 11.4536 on 1 procs for 100 steps with 32000 atoms + 100 -91997.39 -4127.237 -4160.9799 -4169.0581 944.09785 +Loop time of 10.3731 on 1 procs for 100 steps with 32000 atoms -Performance: 0.377 ns/day, 63.631 hours/ns, 8.731 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.416 ns/day, 57.628 hours/ns, 9.640 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 9.8277 | 9.8277 | 9.8277 | 0.0 | 85.80 -Neigh | 1.484 | 1.484 | 1.484 | 0.0 | 12.96 -Comm | 0.028584 | 0.028584 | 0.028584 | 0.0 | 0.25 -Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 -Modify | 0.09791 | 0.09791 | 0.09791 | 0.0 | 0.85 -Other | | 0.0152 | | | 0.13 +Pair | 8.8937 | 8.8937 | 8.8937 | 0.0 | 85.74 +Neigh | 1.344 | 1.344 | 1.344 | 0.0 | 12.96 +Comm | 0.028207 | 0.028207 | 0.028207 | 0.0 | 0.27 +Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 +Modify | 0.093584 | 0.093584 | 0.093584 | 0.0 | 0.90 +Other | | 0.0134 | | | 0.13 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 21505 ave 21505 max 21505 min +Nghost: 21505.0 ave 21505 max 21505 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.5839e+06 ave 1.5839e+06 max 1.5839e+06 min +Neighs: 1.58387e+06 ave 1.58387e+06 max 1.58387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 1583901 -Ave neighs/atom = 49.4969 +Total # of neighbors = 1583871 +Ave neighs/atom = 49.495969 Neighbor list builds = 37 Dangerous builds = 12 -Total wall time: 0:00:11 +Total wall time: 0:00:10 diff --git a/bench/POTENTIALS/log.16Mar18.eim.4 b/bench/POTENTIALS/log.9Oct20.eim.4 similarity index 60% rename from bench/POTENTIALS/log.16Mar18.eim.4 rename to bench/POTENTIALS/log.9Oct20.eim.4 index cb98fb052b..8943e7da4f 100644 --- a/bench/POTENTIALS/log.16Mar18.eim.4 +++ b/bench/POTENTIALS/log.9Oct20.eim.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # EIM benchmark # if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single @@ -9,12 +8,14 @@ units metal atom_style atomic read_data data.eim - orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58) +Reading data file ... + orthogonal box = (-0.5 -0.5 -0.5) to (71.580002 143.66000 71.580002) 1 by 4 by 1 MPI processor grid reading atoms ... 32000 atoms reading velocities ... 32000 velocities + read_data CPU = 0.023 seconds pair_style eim pair_coeff * * Na Cl ffield.eim Na Cl @@ -44,34 +45,34 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.285 | 7.285 | 7.285 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.460 | 7.460 | 7.460 Mbytes Step PotEng Pxx Pyy Pzz Temp 0 -90567.58 -117883.6 -118039.81 -117894.07 1400 - 100 -91997.012 -4104.7052 -4138.276 -4145.8936 944.10136 -Loop time of 3.12061 on 4 procs for 100 steps with 32000 atoms + 100 -91997.39 -4127.237 -4160.9799 -4169.0581 944.09785 +Loop time of 3.14457 on 4 procs for 100 steps with 32000 atoms -Performance: 1.384 ns/day, 17.337 hours/ns, 32.045 timesteps/s -98.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 1.374 ns/day, 17.470 hours/ns, 31.801 timesteps/s +95.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.6504 | 2.6583 | 2.6685 | 0.5 | 85.18 -Neigh | 0.36996 | 0.37847 | 0.39396 | 1.5 | 12.13 -Comm | 0.037041 | 0.040586 | 0.04504 | 1.4 | 1.30 -Output | 7.081e-05 | 8.75e-05 | 0.00012994 | 0.0 | 0.00 -Modify | 0.029286 | 0.035978 | 0.047942 | 3.9 | 1.15 -Other | | 0.007206 | | | 0.23 +Pair | 2.6017 | 2.6264 | 2.6758 | 1.8 | 83.52 +Neigh | 0.34384 | 0.35308 | 0.36784 | 1.6 | 11.23 +Comm | 0.039635 | 0.099661 | 0.15326 | 15.0 | 3.17 +Output | 6.485e-05 | 9.656e-05 | 0.0001905 | 0.0 | 0.00 +Modify | 0.035666 | 0.055446 | 0.098401 | 10.6 | 1.76 +Other | | 0.009939 | | | 0.32 -Nlocal: 8000 ave 8000 max 8000 min +Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 9460.25 ave 9469 max 9449 min +Nghost: 9460.25 ave 9469 max 9449 min Histogram: 1 0 0 0 0 1 0 1 0 1 -Neighs: 395975 ave 397239 max 394616 min +Neighs: 395968.0 ave 397233 max 394606 min Histogram: 1 0 0 1 0 0 0 1 0 1 -Total # of neighbors = 1583901 -Ave neighs/atom = 49.4969 +Total # of neighbors = 1583871 +Ave neighs/atom = 49.495969 Neighbor list builds = 37 Dangerous builds = 12 Total wall time: 0:00:03 diff --git a/bench/POTENTIALS/log.16Mar18.fene.1 b/bench/POTENTIALS/log.9Oct20.fene.1 similarity index 51% rename from bench/POTENTIALS/log.16Mar18.fene.1 rename to bench/POTENTIALS/log.9Oct20.fene.1 index 212308abd5..5f91ce373b 100644 --- a/bench/POTENTIALS/log.16Mar18.fene.1 +++ b/bench/POTENTIALS/log.9Oct20.fene.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # FENE beadspring benchmark @@ -8,7 +7,8 @@ atom_style bond special_bonds fene read_data data.fene - orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) +Reading data file ... + orthogonal box = (-16.796000 -16.796000 -16.796000) to (16.796000 16.796000 16.796000) 1 by 1 by 1 MPI processor grid reading atoms ... 32000 atoms @@ -18,8 +18,13 @@ read_data data.fene 1 = max bonds/atom reading bonds ... 31680 bonds - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 1.0 1.0 + special bond factors coul: 0.0 1.0 1.0 + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.003 seconds + read_data CPU = 0.054 seconds neighbor 0.4 bin neigh_modify delay 5 every 1 @@ -49,36 +54,37 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes +WARNING: Communication cutoff 1.52 is shorter than a bond length based estimate of 1.855. This may lead to errors. (src/comm.cpp:667) +Per MPI rank memory allocation (min/avg/max) = 13.20 | 13.20 | 13.20 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 100 0.9729966 0.4361122 20.507698 22.40326 4.6548819 -Loop time of 0.66285 on 1 procs for 100 steps with 32000 atoms +Loop time of 0.648089 on 1 procs for 100 steps with 32000 atoms -Performance: 156415.445 tau/day, 150.864 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 159978.044 tau/day, 154.300 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.13075 | 0.13075 | 0.13075 | 0.0 | 19.73 -Bond | 0.046363 | 0.046363 | 0.046363 | 0.0 | 6.99 -Neigh | 0.3172 | 0.3172 | 0.3172 | 0.0 | 47.85 -Comm | 0.016553 | 0.016553 | 0.016553 | 0.0 | 2.50 -Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 -Modify | 0.14515 | 0.14515 | 0.14515 | 0.0 | 21.90 -Other | | 0.006728 | | | 1.02 +Pair | 0.12174 | 0.12174 | 0.12174 | 0.0 | 18.78 +Bond | 0.050688 | 0.050688 | 0.050688 | 0.0 | 7.82 +Neigh | 0.33136 | 0.33136 | 0.33136 | 0.0 | 51.13 +Comm | 0.014753 | 0.014753 | 0.014753 | 0.0 | 2.28 +Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 +Modify | 0.12378 | 0.12378 | 0.12378 | 0.0 | 19.10 +Other | | 0.005668 | | | 0.87 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 9493 ave 9493 max 9493 min +Nghost: 9493.00 ave 9493 max 9493 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 155873 ave 155873 max 155873 min +Neighs: 155873.0 ave 155873 max 155873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155873 -Ave neighs/atom = 4.87103 -Ave special neighs/atom = 1.98 +Ave neighs/atom = 4.8710312 +Ave special neighs/atom = 1.9800000 Neighbor list builds = 20 Dangerous builds = 20 Total wall time: 0:00:00 diff --git a/bench/POTENTIALS/log.16Mar18.fene.4 b/bench/POTENTIALS/log.9Oct20.fene.4 similarity index 51% rename from bench/POTENTIALS/log.16Mar18.fene.4 rename to bench/POTENTIALS/log.9Oct20.fene.4 index 9f03856292..44c075c140 100644 --- a/bench/POTENTIALS/log.16Mar18.fene.4 +++ b/bench/POTENTIALS/log.9Oct20.fene.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # FENE beadspring benchmark @@ -8,7 +7,8 @@ atom_style bond special_bonds fene read_data data.fene - orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796) +Reading data file ... + orthogonal box = (-16.796000 -16.796000 -16.796000) to (16.796000 16.796000 16.796000) 1 by 2 by 2 MPI processor grid reading atoms ... 32000 atoms @@ -18,8 +18,13 @@ read_data data.fene 1 = max bonds/atom reading bonds ... 31680 bonds - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 1.0 1.0 + special bond factors coul: 0.0 1.0 1.0 + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.048 seconds neighbor 0.4 bin neigh_modify delay 5 every 1 @@ -49,36 +54,37 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.605 | 4.605 | 4.606 Mbytes +WARNING: Communication cutoff 1.52 is shorter than a bond length based estimate of 1.855. This may lead to errors. (src/comm.cpp:667) +Per MPI rank memory allocation (min/avg/max) = 4.779 | 4.780 | 4.780 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.97029772 0.44484087 20.494523 22.394765 4.6721833 100 0.9736748 0.44378481 20.502389 22.40664 4.7809557 -Loop time of 0.184782 on 4 procs for 100 steps with 32000 atoms +Loop time of 0.179123 on 4 procs for 100 steps with 32000 atoms -Performance: 561093.346 tau/day, 541.178 timesteps/s -98.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 578819.228 tau/day, 558.275 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.033747 | 0.034391 | 0.035036 | 0.3 | 18.61 -Bond | 0.012475 | 0.012579 | 0.012812 | 0.1 | 6.81 -Neigh | 0.083916 | 0.083953 | 0.084022 | 0.0 | 45.43 -Comm | 0.012409 | 0.01363 | 0.014534 | 0.7 | 7.38 -Output | 4.1246e-05 | 5.9545e-05 | 0.00010443 | 0.0 | 0.03 -Modify | 0.036675 | 0.037876 | 0.038357 | 0.4 | 20.50 -Other | | 0.002294 | | | 1.24 +Pair | 0.031898 | 0.032311 | 0.032864 | 0.2 | 18.04 +Bond | 0.01335 | 0.013471 | 0.013588 | 0.1 | 7.52 +Neigh | 0.087105 | 0.087195 | 0.087282 | 0.0 | 48.68 +Comm | 0.010541 | 0.011533 | 0.012463 | 0.7 | 6.44 +Output | 3.8624e-05 | 5.6028e-05 | 0.00010157 | 0.0 | 0.03 +Modify | 0.031766 | 0.03233 | 0.033015 | 0.3 | 18.05 +Other | | 0.002227 | | | 1.24 -Nlocal: 8000 ave 8023 max 7978 min +Nlocal: 8000.00 ave 8023 max 7978 min Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 4158.75 ave 4175 max 4145 min +Nghost: 4158.75 ave 4175 max 4145 min Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 38940 ave 39184 max 38640 min +Neighs: 38940.0 ave 39184 max 38640 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 155760 -Ave neighs/atom = 4.8675 -Ave special neighs/atom = 1.98 +Ave neighs/atom = 4.8675000 +Ave special neighs/atom = 1.9800000 Neighbor list builds = 20 Dangerous builds = 20 Total wall time: 0:00:00 diff --git a/bench/POTENTIALS/log.16Mar18.gb.1 b/bench/POTENTIALS/log.9Oct20.gb.1 similarity index 60% rename from bench/POTENTIALS/log.16Mar18.gb.1 rename to bench/POTENTIALS/log.9Oct20.gb.1 index c8a804a9bc..641a3405fd 100644 --- a/bench/POTENTIALS/log.16Mar18.gb.1 +++ b/bench/POTENTIALS/log.9Oct20.gb.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # Gay-Berne benchmark # biaxial ellipsoid mesogens in isotropic phase @@ -18,13 +17,15 @@ atom_style ellipsoid #set group all quat/random 982381 read_data data.gb - orthogonal box = (2.19575 2.19575 2.19575) to (50.8124 50.8124 50.8124) +Reading data file ... + orthogonal box = (2.1957493 2.1957493 2.1957493) to (50.812373 50.812373 50.812373) 1 by 1 by 1 MPI processor grid reading atoms ... 32768 atoms reading velocities ... 32768 velocities 32768 ellipsoids + read_data CPU = 0.097 seconds compute rot all temp/asphere group spheroid type 1 @@ -63,41 +64,41 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 28.91 | 28.91 | 28.91 Mbytes +Per MPI rank memory allocation (min/avg/max) = 28.98 | 28.98 | 28.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 2.4 0.50438568 0 4.1042758 6.7818168 114909.09 - 20 2.7357818 0.26045557 0 4.364003 6.8299368 111715.16 - 40 2.9201296 0.22570735 0 4.605768 7.0767907 109473.23 - 60 2.9820039 0.19733812 0 4.6702075 7.1507065 108393.77 - 80 3.0148529 0.15114819 0 4.6732895 7.1699502 107672.24 - 100 3.0206703 0.10567623 0 4.6365433 7.154345 107184.83 -Loop time of 43.7894 on 1 procs for 100 steps with 32768 atoms + 20 2.7357797 0.26044978 0 4.363994 6.8299173 111715.2 + 40 2.9201268 0.2257049 0 4.6057615 7.0767796 109473.26 + 60 2.9820022 0.19733756 0 4.6702044 7.1507023 108393.79 + 80 3.014852 0.15114765 0 4.6732876 7.1699472 107672.25 + 100 3.0206698 0.105676 0 4.6365424 7.1543436 107184.84 +Loop time of 57.1053 on 1 procs for 100 steps with 32768 atoms -Performance: 394.616 tau/day, 2.284 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 302.599 tau/day, 1.751 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 42.881 | 42.881 | 42.881 | 0.0 | 97.93 -Neigh | 0.35071 | 0.35071 | 0.35071 | 0.0 | 0.80 -Comm | 0.065153 | 0.065153 | 0.065153 | 0.0 | 0.15 -Output | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.00 -Modify | 0.47852 | 0.47852 | 0.47852 | 0.0 | 1.09 -Other | | 0.01337 | | | 0.03 +Pair | 56.246 | 56.246 | 56.246 | 0.0 | 98.50 +Neigh | 0.31058 | 0.31058 | 0.31058 | 0.0 | 0.54 +Comm | 0.066039 | 0.066039 | 0.066039 | 0.0 | 0.12 +Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.00 +Modify | 0.46972 | 0.46972 | 0.46972 | 0.0 | 0.82 +Other | | 0.01198 | | | 0.02 -Nlocal: 32768 ave 32768 max 32768 min +Nlocal: 32768.0 ave 32768 max 32768 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 25669 ave 25669 max 25669 min +Nghost: 25669.0 ave 25669 max 25669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.30433e+06 ave 2.30433e+06 max 2.30433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 2304332 -Ave neighs/atom = 70.3226 +Total # of neighbors = 2304331 +Ave neighs/atom = 70.322601 Neighbor list builds = 6 Dangerous builds = 3 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:44 +Total wall time: 0:00:57 diff --git a/bench/POTENTIALS/log.16Mar18.gb.4 b/bench/POTENTIALS/log.9Oct20.gb.4 similarity index 58% rename from bench/POTENTIALS/log.16Mar18.gb.4 rename to bench/POTENTIALS/log.9Oct20.gb.4 index ea75e7c94b..c37ea5aecd 100644 --- a/bench/POTENTIALS/log.16Mar18.gb.4 +++ b/bench/POTENTIALS/log.9Oct20.gb.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # Gay-Berne benchmark # biaxial ellipsoid mesogens in isotropic phase @@ -18,13 +17,15 @@ atom_style ellipsoid #set group all quat/random 982381 read_data data.gb - orthogonal box = (2.19575 2.19575 2.19575) to (50.8124 50.8124 50.8124) +Reading data file ... + orthogonal box = (2.1957493 2.1957493 2.1957493) to (50.812373 50.812373 50.812373) 1 by 2 by 2 MPI processor grid reading atoms ... 32768 atoms reading velocities ... 32768 velocities 32768 ellipsoids + read_data CPU = 0.079 seconds compute rot all temp/asphere group spheroid type 1 @@ -63,41 +64,41 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.78 | 11.78 | 11.78 Mbytes +Per MPI rank memory allocation (min/avg/max) = 11.99 | 11.99 | 12.00 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 2.4 0.50438568 0 4.1042758 6.7818168 114909.09 - 20 2.7357818 0.26045557 0 4.364003 6.8299368 111715.16 - 40 2.9201296 0.22570735 0 4.605768 7.0767907 109473.23 - 60 2.9820039 0.19733812 0 4.6702075 7.1507065 108393.77 - 80 3.0148529 0.15114819 0 4.6732895 7.1699502 107672.24 - 100 3.0206703 0.10567623 0 4.6365433 7.154345 107184.83 -Loop time of 11.3124 on 4 procs for 100 steps with 32768 atoms + 20 2.7357797 0.26044978 0 4.363994 6.8299173 111715.2 + 40 2.9201268 0.2257049 0 4.6057615 7.0767796 109473.26 + 60 2.9820022 0.19733756 0 4.6702044 7.1507023 108393.79 + 80 3.014852 0.15114765 0 4.6732876 7.1699472 107672.25 + 100 3.0206698 0.105676 0 4.6365424 7.1543436 107184.84 +Loop time of 14.9338 on 4 procs for 100 steps with 32768 atoms -Performance: 1527.522 tau/day, 8.840 timesteps/s -99.2% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 1157.109 tau/day, 6.696 timesteps/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.778 | 10.849 | 10.934 | 2.0 | 95.90 -Neigh | 0.088265 | 0.08871 | 0.089238 | 0.1 | 0.78 -Comm | 0.1384 | 0.22518 | 0.29662 | 14.1 | 1.99 -Output | 0.00020599 | 0.00024837 | 0.00036836 | 0.0 | 0.00 -Modify | 0.13828 | 0.13899 | 0.13984 | 0.2 | 1.23 -Other | | 0.01053 | | | 0.09 +Pair | 14.317 | 14.457 | 14.545 | 2.5 | 96.81 +Neigh | 0.080048 | 0.080928 | 0.082009 | 0.3 | 0.54 +Comm | 0.15948 | 0.24734 | 0.38914 | 18.9 | 1.66 +Output | 0.00018859 | 0.00034791 | 0.00082254 | 0.0 | 0.00 +Modify | 0.137 | 0.13804 | 0.13981 | 0.3 | 0.92 +Other | | 0.01041 | | | 0.07 -Nlocal: 8192 ave 8215 max 8166 min +Nlocal: 8192.00 ave 8215 max 8166 min Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 11972.5 ave 11984 max 11959 min +Nghost: 11972.5 ave 11984 max 11959 min Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 576083 ave 579616 max 572161 min +Neighs: 576083.0 ave 579616 max 572161 min Histogram: 1 1 0 0 0 0 0 0 0 2 -Total # of neighbors = 2304332 -Ave neighs/atom = 70.3226 +Total # of neighbors = 2304331 +Ave neighs/atom = 70.322601 Neighbor list builds = 6 Dangerous builds = 3 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:11 +Total wall time: 0:00:15 diff --git a/bench/POTENTIALS/log.16Mar18.granular.1 b/bench/POTENTIALS/log.9Oct20.granular.1 similarity index 63% rename from bench/POTENTIALS/log.16Mar18.granular.1 rename to bench/POTENTIALS/log.9Oct20.granular.1 index eb0a2f72f5..4f1f9845ee 100644 --- a/bench/POTENTIALS/log.16Mar18.granular.1 +++ b/bench/POTENTIALS/log.9Oct20.granular.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # granular chute flow @@ -10,12 +9,14 @@ newton off comm_modify vel yes read_data data.granular - orthogonal box = (0 0 0) to (40 20 37.2886) +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.000000 20.000000 37.288600) 1 by 1 by 1 MPI processor grid reading atoms ... 32000 atoms reading velocities ... 32000 velocities + read_data CPU = 0.050 seconds pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 pair_coeff * * @@ -52,34 +53,34 @@ Neighbor list info ... pair build: half/size/bin/newtoff stencil: half/bin/3d/newtoff bin: standard -Per MPI rank memory allocation (min/avg/max) = 23.36 | 23.36 | 23.36 Mbytes +Per MPI rank memory allocation (min/avg/max) = 23.37 | 23.37 | 23.37 Mbytes Step Atoms KinEng c_1 Volume 0 32000 784139.13 1601.1263 29833.783 100 32000 784292.08 1571.0968 29834.707 -Loop time of 0.292816 on 1 procs for 100 steps with 32000 atoms +Loop time of 0.274779 on 1 procs for 100 steps with 32000 atoms -Performance: 2950.657 tau/day, 341.511 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 3144.341 tau/day, 363.928 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.17449 | 0.17449 | 0.17449 | 0.0 | 59.59 -Neigh | 0.031927 | 0.031927 | 0.031927 | 0.0 | 10.90 -Comm | 0.010195 | 0.010195 | 0.010195 | 0.0 | 3.48 -Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.07 -Modify | 0.064463 | 0.064463 | 0.064463 | 0.0 | 22.01 -Other | | 0.01155 | | | 3.94 +Pair | 0.16956 | 0.16956 | 0.16956 | 0.0 | 61.71 +Neigh | 0.027646 | 0.027646 | 0.027646 | 0.0 | 10.06 +Comm | 0.010068 | 0.010068 | 0.010068 | 0.0 | 3.66 +Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.06 +Modify | 0.056372 | 0.056372 | 0.056372 | 0.0 | 20.52 +Other | | 0.01096 | | | 3.99 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5463 ave 5463 max 5463 min +Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 115133 ave 115133 max 115133 min +Neighs: 115133.0 ave 115133 max 115133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115133 -Ave neighs/atom = 3.59791 +Ave neighs/atom = 3.5979062 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00 diff --git a/bench/POTENTIALS/log.16Mar18.granular.4 b/bench/POTENTIALS/log.9Oct20.granular.4 similarity index 63% rename from bench/POTENTIALS/log.16Mar18.granular.4 rename to bench/POTENTIALS/log.9Oct20.granular.4 index 66981665fd..f6d79c15f5 100644 --- a/bench/POTENTIALS/log.16Mar18.granular.4 +++ b/bench/POTENTIALS/log.9Oct20.granular.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # granular chute flow @@ -10,12 +9,14 @@ newton off comm_modify vel yes read_data data.granular - orthogonal box = (0 0 0) to (40 20 37.2886) +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.000000 20.000000 37.288600) 2 by 1 by 2 MPI processor grid reading atoms ... 32000 atoms reading velocities ... 32000 velocities + read_data CPU = 0.052 seconds pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0 pair_coeff * * @@ -52,34 +53,34 @@ Neighbor list info ... pair build: half/size/bin/newtoff stencil: half/bin/3d/newtoff bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.41 | 10.42 | 10.42 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.60 Mbytes Step Atoms KinEng c_1 Volume 0 32000 784139.13 1601.1263 29833.783 100 32000 784292.08 1571.0968 29834.707 -Loop time of 0.0903978 on 4 procs for 100 steps with 32000 atoms +Loop time of 0.0952788 on 4 procs for 100 steps with 32000 atoms -Performance: 9557.751 tau/day, 1106.221 timesteps/s -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 9068.124 tau/day, 1049.551 timesteps/s +95.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.046331 | 0.049088 | 0.052195 | 1.2 | 54.30 -Neigh | 0.0090401 | 0.0091327 | 0.0091863 | 0.1 | 10.10 -Comm | 0.0073855 | 0.0080023 | 0.0086699 | 0.6 | 8.85 -Output | 7.1049e-05 | 0.00010067 | 0.00012088 | 0.0 | 0.11 -Modify | 0.017226 | 0.017449 | 0.01803 | 0.3 | 19.30 -Other | | 0.006625 | | | 7.33 +Pair | 0.044316 | 0.047274 | 0.049681 | 1.0 | 49.62 +Neigh | 0.0079038 | 0.0079354 | 0.0079608 | 0.0 | 8.33 +Comm | 0.0082569 | 0.0089372 | 0.0094819 | 0.5 | 9.38 +Output | 6.9857e-05 | 9.3222e-05 | 0.00010514 | 0.0 | 0.10 +Modify | 0.015689 | 0.016034 | 0.016789 | 0.4 | 16.83 +Other | | 0.015 | | | 15.75 -Nlocal: 8000 ave 8008 max 7992 min +Nlocal: 8000.00 ave 8008 max 7992 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 2439 ave 2450 max 2428 min +Nghost: 2439.00 ave 2450 max 2428 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 29500.5 ave 30488 max 28513 min +Neighs: 29500.5 ave 30488 max 28513 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 118002 -Ave neighs/atom = 3.68756 +Ave neighs/atom = 3.6875625 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00 diff --git a/bench/POTENTIALS/log.16Mar18.lj.1 b/bench/POTENTIALS/log.9Oct20.lj.1 similarity index 63% rename from bench/POTENTIALS/log.16Mar18.lj.1 rename to bench/POTENTIALS/log.9Oct20.lj.1 index 3de5ec0b2d..09036b14d1 100644 --- a/bench/POTENTIALS/log.16Mar18.lj.1 +++ b/bench/POTENTIALS/log.9Oct20.lj.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt @@ -7,14 +6,14 @@ units lj atom_style atomic lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 region box block 0 20 0 20 0 20 create_box 1 box -Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.591924 33.591924 33.591924) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.00183916 secs + create_atoms CPU = 0.002 seconds mass 1 1.0 velocity all create 1.44 87287 loop geom @@ -44,30 +43,30 @@ Per MPI rank memory allocation (min/avg/max) = 15.82 | 15.82 | 15.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 100 0.75745998 -5.7584998 0 -4.6223453 0.20729996 -Loop time of 1.721 on 1 procs for 100 steps with 32000 atoms +Loop time of 1.59245 on 1 procs for 100 steps with 32000 atoms -Performance: 25101.720 tau/day, 58.106 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 27127.959 tau/day, 62.796 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 72.93 -Neigh | 0.41825 | 0.41825 | 0.41825 | 0.0 | 24.30 -Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 0.89 -Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 -Modify | 0.023436 | 0.023436 | 0.023436 | 0.0 | 1.36 -Other | | 0.008766 | | | 0.51 +Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 73.18 +Neigh | 0.38321 | 0.38321 | 0.38321 | 0.0 | 24.06 +Comm | 0.014476 | 0.014476 | 0.014476 | 0.0 | 0.91 +Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 +Modify | 0.021453 | 0.021453 | 0.021453 | 0.0 | 1.35 +Other | | 0.007799 | | | 0.49 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19669 ave 19669 max 19669 min +Nghost: 19669.0 ave 19669 max 19669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20318e+06 ave 1.20318e+06 max 1.20318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1203176 -Ave neighs/atom = 37.5992 +Ave neighs/atom = 37.599250 Neighbor list builds = 11 Dangerous builds = 0 Total wall time: 0:00:01 diff --git a/bench/POTENTIALS/log.16Mar18.lj.4 b/bench/POTENTIALS/log.9Oct20.lj.4 similarity index 57% rename from bench/POTENTIALS/log.16Mar18.lj.4 rename to bench/POTENTIALS/log.9Oct20.lj.4 index 6f2d808ae5..720e992233 100644 --- a/bench/POTENTIALS/log.16Mar18.lj.4 +++ b/bench/POTENTIALS/log.9Oct20.lj.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt @@ -7,14 +6,14 @@ units lj atom_style atomic lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 region box block 0 20 0 20 0 20 create_box 1 box -Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.591924 33.591924 33.591924) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.000587225 secs + create_atoms CPU = 0.001 seconds mass 1 1.0 velocity all create 1.44 87287 loop geom @@ -40,34 +39,34 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.88 | 6.88 | 6.88 Mbytes +Per MPI rank memory allocation (min/avg/max) = 6.881 | 6.881 | 6.881 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 100 0.75745998 -5.7584998 0 -4.6223453 0.20729996 -Loop time of 0.469936 on 4 procs for 100 steps with 32000 atoms +Loop time of 0.452443 on 4 procs for 100 steps with 32000 atoms -Performance: 91927.316 tau/day, 212.795 timesteps/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 95481.741 tau/day, 221.023 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.32713 | 0.32917 | 0.33317 | 0.4 | 70.05 -Neigh | 0.10836 | 0.10931 | 0.11007 | 0.2 | 23.26 -Comm | 0.015526 | 0.020355 | 0.022399 | 2.0 | 4.33 -Output | 4.2439e-05 | 5.8353e-05 | 0.00010061 | 0.0 | 0.01 -Modify | 0.0071156 | 0.0072448 | 0.007309 | 0.1 | 1.54 -Other | | 0.003793 | | | 0.81 +Pair | 0.31149 | 0.3132 | 0.31493 | 0.2 | 69.22 +Neigh | 0.1006 | 0.10164 | 0.10385 | 0.4 | 22.47 +Comm | 0.02195 | 0.025904 | 0.028603 | 1.6 | 5.73 +Output | 4.3631e-05 | 7.534e-05 | 0.00015879 | 0.0 | 0.02 +Modify | 0.0067751 | 0.0073788 | 0.0088398 | 1.0 | 1.63 +Other | | 0.004243 | | | 0.94 -Nlocal: 8000 ave 8041 max 7958 min +Nlocal: 8000.00 ave 8041 max 7958 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 9011 ave 9065 max 8961 min +Nghost: 9011.00 ave 9065 max 8961 min Histogram: 1 1 0 0 0 0 0 1 0 1 -Neighs: 300794 ave 304843 max 297317 min +Neighs: 300794.0 ave 304843 max 297317 min Histogram: 1 0 0 1 1 0 0 0 0 1 Total # of neighbors = 1203176 -Ave neighs/atom = 37.5992 +Ave neighs/atom = 37.599250 Neighbor list builds = 11 Dangerous builds = 0 Total wall time: 0:00:00 diff --git a/bench/POTENTIALS/log.16Mar18.meamc.1 b/bench/POTENTIALS/log.9Oct20.meamc.1 similarity index 58% rename from bench/POTENTIALS/log.16Mar18.meamc.1 rename to bench/POTENTIALS/log.9Oct20.meamc.1 index 6570227b96..d6bebcd664 100644 --- a/bench/POTENTIALS/log.16Mar18.meamc.1 +++ b/bench/POTENTIALS/log.9Oct20.meamc.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Ni in MEAM @@ -7,17 +6,19 @@ units metal atom_style atomic lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 +Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region box block 0 20 0 20 0 20 create_box 1 box -Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (70.400000 70.400000 70.400000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.00184226 secs + create_atoms CPU = 0.002 seconds pair_style meam/c pair_coeff * * library.meam Ni4 Ni.meam Ni4 +Reading potential file library.meam with DATE: 2012-06-29 +Reading potential file Ni.meam with DATE: 2007-06-11 velocity all create 1600.0 376847 loop geom @@ -47,37 +48,37 @@ Neighbor list info ... pair build: halffull/newton stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 55.91 | 55.91 | 55.91 Mbytes +Per MPI rank memory allocation (min/avg/max) = 55.92 | 55.92 | 55.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -142400 0 -135782.09 20259.18 50 885.10702 -139411.51 0 -135750.54 32425.431 100 895.50973 -139454.3 0 -135750.3 31804.185 -Loop time of 22.9343 on 1 procs for 100 steps with 32000 atoms +Loop time of 21.655 on 1 procs for 100 steps with 32000 atoms -Performance: 1.884 ns/day, 12.741 hours/ns, 4.360 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 1.995 ns/day, 12.031 hours/ns, 4.618 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 22.397 | 22.397 | 22.397 | 0.0 | 97.66 -Neigh | 0.48781 | 0.48781 | 0.48781 | 0.0 | 2.13 -Comm | 0.013967 | 0.013967 | 0.013967 | 0.0 | 0.06 -Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 -Modify | 0.025412 | 0.025412 | 0.025412 | 0.0 | 0.11 -Other | | 0.009448 | | | 0.04 +Pair | 21.181 | 21.181 | 21.181 | 0.0 | 97.81 +Neigh | 0.42787 | 0.42787 | 0.42787 | 0.0 | 1.98 +Comm | 0.013557 | 0.013557 | 0.013557 | 0.0 | 0.06 +Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 +Modify | 0.023456 | 0.023456 | 0.023456 | 0.0 | 0.11 +Other | | 0.008504 | | | 0.04 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 13576 ave 13576 max 13576 min +Nghost: 13576.0 ave 13576 max 13576 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 780360 ave 780360 max 780360 min +Neighs: 780360.0 ave 780360 max 780360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.56072e+06 ave 1.56072e+06 max 1.56072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1560720 -Ave neighs/atom = 48.7725 +Ave neighs/atom = 48.772500 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:00:23 +Total wall time: 0:00:21 diff --git a/bench/POTENTIALS/log.16Mar18.meamc.4 b/bench/POTENTIALS/log.9Oct20.meamc.4 similarity index 59% rename from bench/POTENTIALS/log.16Mar18.meamc.4 rename to bench/POTENTIALS/log.9Oct20.meamc.4 index c33c0d2002..4ccae5ddce 100644 --- a/bench/POTENTIALS/log.16Mar18.meamc.4 +++ b/bench/POTENTIALS/log.9Oct20.meamc.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Ni in MEAM @@ -7,17 +6,19 @@ units metal atom_style atomic lattice fcc 3.52 -Lattice spacing in x,y,z = 3.52 3.52 3.52 +Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region box block 0 20 0 20 0 20 create_box 1 box -Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (70.400000 70.400000 70.400000) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.00058651 secs + create_atoms CPU = 0.001 seconds pair_style meam/c pair_coeff * * library.meam Ni4 Ni.meam Ni4 +Reading potential file library.meam with DATE: 2012-06-29 +Reading potential file Ni.meam with DATE: 2007-06-11 velocity all create 1600.0 376847 loop geom @@ -47,37 +48,37 @@ Neighbor list info ... pair build: halffull/newton stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 17.41 | 17.41 | 17.41 Mbytes +Per MPI rank memory allocation (min/avg/max) = 17.42 | 17.42 | 17.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -142400 0 -135782.09 20259.18 50 885.10702 -139411.51 0 -135750.54 32425.431 100 895.50973 -139454.3 0 -135750.3 31804.185 -Loop time of 6.45947 on 4 procs for 100 steps with 32000 atoms +Loop time of 6.34746 on 4 procs for 100 steps with 32000 atoms -Performance: 6.688 ns/day, 3.589 hours/ns, 15.481 timesteps/s +Performance: 6.806 ns/day, 3.526 hours/ns, 15.754 timesteps/s 98.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.22 | 6.2385 | 6.265 | 0.7 | 96.58 -Neigh | 0.12657 | 0.12691 | 0.12721 | 0.1 | 1.96 -Comm | 0.052339 | 0.07915 | 0.097897 | 5.9 | 1.23 -Output | 9.7752e-05 | 0.0001151 | 0.00016594 | 0.0 | 0.00 -Modify | 0.010194 | 0.010291 | 0.010442 | 0.1 | 0.16 -Other | | 0.004529 | | | 0.07 +Pair | 6.0585 | 6.1109 | 6.1535 | 1.4 | 96.27 +Neigh | 0.11286 | 0.11651 | 0.12455 | 1.4 | 1.84 +Comm | 0.058046 | 0.099641 | 0.15569 | 11.7 | 1.57 +Output | 9.0122e-05 | 0.00016046 | 0.0003624 | 0.0 | 0.00 +Modify | 0.010822 | 0.011674 | 0.014224 | 1.4 | 0.18 +Other | | 0.008601 | | | 0.14 -Nlocal: 8000 ave 8045 max 7947 min +Nlocal: 8000.00 ave 8045 max 7947 min Histogram: 1 0 0 1 0 0 0 1 0 1 -Nghost: 6066.75 ave 6120 max 6021 min +Nghost: 6066.75 ave 6120 max 6021 min Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 195090 ave 196403 max 193697 min +Neighs: 195090.0 ave 196403 max 193697 min Histogram: 1 0 0 1 0 0 0 1 0 1 -FullNghs: 390180 ave 392616 max 387490 min +FullNghs: 390180.0 ave 392616 max 387490 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 1560720 -Ave neighs/atom = 48.7725 +Ave neighs/atom = 48.772500 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:06 diff --git a/bench/POTENTIALS/log.16Mar18.peri.1 b/bench/POTENTIALS/log.9Oct20.peri.1 similarity index 91% rename from bench/POTENTIALS/log.16Mar18.peri.1 rename to bench/POTENTIALS/log.9Oct20.peri.1 index 810e3db23f..6abf9186ce 100644 --- a/bench/POTENTIALS/log.16Mar18.peri.1 +++ b/bench/POTENTIALS/log.9Oct20.peri.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # Crack growth in notched 3D Peridynamic block @@ -58,11 +57,11 @@ region plate block 0 0.01975 0 0.01575 ${myzmin} ${myzmax} units bo region plate block 0 0.01975 0 0.01575 0 ${myzmax} units box region plate block 0 0.01975 0 0.01575 0 0.01225 units box create_box 3 plate -Created orthogonal box = (0 0 0) to (0.01975 0.01575 0.01225) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (0.01975 0.01575 0.01225) 1 by 1 by 1 MPI processor grid create_atoms 1 region plate Created 32000 atoms - Time spent = 0.00362897 secs + create_atoms CPU = 0.004 seconds pair_style peri/pmb @@ -101,8 +100,10 @@ region topright block 0.009875 0.01975 0.01075 0.01575 ${myzmin} ${myzmax} region topright block 0.009875 0.01975 0.01075 0.01575 0 ${myzmax} units box region topright block 0.009875 0.01975 0.01075 0.01575 0 0.01225 units box set region topleft type 2 +Setting atom values ... 5000 settings made for type set region topright type 3 +Setting atom values ... 5000 settings made for type pair_coeff 1 1 ${myc} ${mydelta} ${mys0} 0.0 pair_coeff 1 1 5.43248872420337e+22 ${mydelta} ${mys0} 0.0 @@ -129,11 +130,13 @@ pair_coeff 1 3 5.43248872420337e+22 0.001515 ${mys0} 0.0 pair_coeff 1 3 5.43248872420337e+22 0.001515 0.00102062072615966 0.0 set group all density ${mydensity} set group all density 2440 +Setting atom values ... 32000 settings made for density variable myvolume equal ($h)^3 variable myvolume equal (0.0005)^3 set group all volume ${myvolume} set group all volume 1.25e-10 +Setting atom values ... 32000 settings made for volume velocity all set 0.0 0.0 0.0 sum no units box @@ -184,23 +187,23 @@ Step Temp E_pair E_mol TotEng Press Volume 60 9.8975313e+26 5.7284448e+08 0 1.2287455e+09 1.2048543e+14 3.6292128e-06 80 9.3888573e+26 4.0928092e+08 0 1.0314725e+09 1.1429321e+14 3.6292128e-06 100 8.3930314e+26 3.8522361e+08 0 9.4142265e+08 1.0217075e+14 3.6292128e-06 -Loop time of 11.0398 on 1 procs for 100 steps with 32000 atoms +Loop time of 10.1036 on 1 procs for 100 steps with 32000 atoms -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.005 | 11.005 | 11.005 | 0.0 | 99.68 +Pair | 10.07 | 10.07 | 10.07 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 -Output | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.01 -Modify | 0.0256 | 0.0256 | 0.0256 | 0.0 | 0.23 -Other | | 0.008592 | | | 0.08 +Comm | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.00 +Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.01 +Modify | 0.024288 | 0.024288 | 0.024288 | 0.0 | 0.24 +Other | | 0.008486 | | | 0.08 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min +Nghost: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.74442e+06 ave 6.74442e+06 max 6.74442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -208,10 +211,10 @@ FullNghs: 1.34888e+07 ave 1.34888e+07 max 1.34888e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13488836 -Ave neighs/atom = 421.526 +Ave neighs/atom = 421.52612 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:11 +Total wall time: 0:00:10 diff --git a/bench/POTENTIALS/log.16Mar18.peri.4 b/bench/POTENTIALS/log.9Oct20.peri.4 similarity index 89% rename from bench/POTENTIALS/log.16Mar18.peri.4 rename to bench/POTENTIALS/log.9Oct20.peri.4 index 65998efc4a..c863863a15 100644 --- a/bench/POTENTIALS/log.16Mar18.peri.4 +++ b/bench/POTENTIALS/log.9Oct20.peri.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # Crack growth in notched 3D Peridynamic block @@ -58,11 +57,11 @@ region plate block 0 0.01975 0 0.01575 ${myzmin} ${myzmax} units bo region plate block 0 0.01975 0 0.01575 0 ${myzmax} units box region plate block 0 0.01975 0 0.01575 0 0.01225 units box create_box 3 plate -Created orthogonal box = (0 0 0) to (0.01975 0.01575 0.01225) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (0.01975 0.01575 0.01225) 2 by 2 by 1 MPI processor grid create_atoms 1 region plate Created 32000 atoms - Time spent = 0.0011344 secs + create_atoms CPU = 0.001 seconds pair_style peri/pmb @@ -101,8 +100,10 @@ region topright block 0.009875 0.01975 0.01075 0.01575 ${myzmin} ${myzmax} region topright block 0.009875 0.01975 0.01075 0.01575 0 ${myzmax} units box region topright block 0.009875 0.01975 0.01075 0.01575 0 0.01225 units box set region topleft type 2 +Setting atom values ... 5000 settings made for type set region topright type 3 +Setting atom values ... 5000 settings made for type pair_coeff 1 1 ${myc} ${mydelta} ${mys0} 0.0 pair_coeff 1 1 5.43248872420337e+22 ${mydelta} ${mys0} 0.0 @@ -129,11 +130,13 @@ pair_coeff 1 3 5.43248872420337e+22 0.001515 ${mys0} 0.0 pair_coeff 1 3 5.43248872420337e+22 0.001515 0.00102062072615966 0.0 set group all density ${mydensity} set group all density 2440 +Setting atom values ... 32000 settings made for density variable myvolume equal ($h)^3 variable myvolume equal (0.0005)^3 set group all volume ${myvolume} set group all volume 1.25e-10 +Setting atom values ... 32000 settings made for volume velocity all set 0.0 0.0 0.0 sum no units box @@ -176,7 +179,7 @@ Neighbor list info ... Peridynamic bonds: total # of bonds = 3457032 bonds/atom = 108.032 -Per MPI rank memory allocation (min/avg/max) = 47.63 | 48.11 | 48.78 Mbytes +Per MPI rank memory allocation (min/avg/max) = 47.70 | 48.18 | 48.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 2.0134233e+27 0 0 1.3342785e+09 2.4509971e+14 3.6292128e-06 20 1.7695805e+27 1.6163291e+08 0 1.3343188e+09 2.1541601e+14 3.6292128e-06 @@ -184,34 +187,34 @@ Step Temp E_pair E_mol TotEng Press Volume 60 9.8975313e+26 5.7284448e+08 0 1.2287455e+09 1.2048543e+14 3.6292128e-06 80 9.3888573e+26 4.0928092e+08 0 1.0314725e+09 1.1429321e+14 3.6292128e-06 100 8.3930314e+26 3.8522361e+08 0 9.4142265e+08 1.0217075e+14 3.6292128e-06 -Loop time of 2.8928 on 4 procs for 100 steps with 32000 atoms +Loop time of 2.82804 on 4 procs for 100 steps with 32000 atoms -99.0% CPU use with 4 MPI tasks x 1 OpenMP threads +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.7472 | 2.7951 | 2.8585 | 2.9 | 96.62 +Pair | 2.6021 | 2.6599 | 2.7081 | 2.4 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019592 | 0.083156 | 0.13278 | 17.0 | 2.87 -Output | 0.00022125 | 0.00034326 | 0.00058961 | 0.0 | 0.01 -Modify | 0.0083542 | 0.0089623 | 0.0095983 | 0.5 | 0.31 -Other | | 0.005276 | | | 0.18 +Comm | 0.10341 | 0.15313 | 0.21057 | 10.3 | 5.41 +Output | 0.00020409 | 0.00041658 | 0.00093699 | 0.0 | 0.01 +Modify | 0.008944 | 0.0092288 | 0.0095088 | 0.3 | 0.33 +Other | | 0.005395 | | | 0.19 -Nlocal: 8000 ave 8000 max 8000 min +Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5125 ave 5125 max 5125 min +Nghost: 5125.00 ave 5125 max 5125 min Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 1.6861e+06 ave 1.77502e+06 max 1.60625e+06 min +Neighs: 1.68610e+06 ave 1.77502e+06 max 1.60625e+06 min Histogram: 2 0 0 0 0 0 0 0 1 1 -FullNghs: 3.37221e+06 ave 3.41832e+06 max 3.3261e+06 min +FullNghs: 3.37221e+06 ave 3.41832e+06 max 3.3261e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 13488836 -Ave neighs/atom = 421.526 +Ave neighs/atom = 421.52612 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:03 +Total wall time: 0:00:02 diff --git a/bench/POTENTIALS/log.16Mar18.protein.1 b/bench/POTENTIALS/log.9Oct20.protein.1 similarity index 51% rename from bench/POTENTIALS/log.16Mar18.protein.1 rename to bench/POTENTIALS/log.9Oct20.protein.1 index 2d06bc12b9..4fb32e3701 100644 --- a/bench/POTENTIALS/log.16Mar18.protein.1 +++ b/bench/POTENTIALS/log.9Oct20.protein.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # Rhodopsin model @@ -17,7 +16,8 @@ pair_modify mix arithmetic kspace_style pppm 1e-4 read_data data.protein - orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) +Reading data file ... + orthogonal box = (-27.500000 -38.500000 -36.364600) to (27.500000 38.500000 36.361500) 1 by 1 by 1 MPI processor grid reading atoms ... 32000 atoms @@ -39,16 +39,22 @@ read_data data.protein 56829 dihedrals reading impropers ... 1034 impropers - 4 = max # of 1-2 neighbors - 12 = max # of 1-3 neighbors - 24 = max # of 1-4 neighbors - 26 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + special bonds CPU = 0.011 seconds + read_data CPU = 0.125 seconds fix 1 all shake 0.0001 5 0 m 1.0 a 232 - 1617 = # of size 2 clusters - 3633 = # of size 3 clusters - 747 = # of size 4 clusters - 4233 = # of frozen angles + 1617 = # of size 2 clusters + 3633 = # of size 3 clusters + 747 = # of size 4 clusters + 4233 = # of frozen angles + find clusters CPU = 0.006 seconds fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 special_bonds charmm @@ -58,13 +64,13 @@ timestep 2.0 run 100 PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.248835 + using 12-bit tables for long-range coulomb (src/kspace.cpp:328) + G vector (1/distance) = 0.24883488 grid = 25 32 32 stencil order = 5 - estimated absolute RMS force accuracy = 0.0355478 - estimated relative force accuracy = 0.000107051 - using double precision FFTs + estimated absolute RMS force accuracy = 0.035547797 + estimated relative force accuracy = 0.00010705113 + using double precision KISS FFT 3d grid and FFT values/proc = 41070 25600 Neighbor list info ... update every 1 steps, delay 5 steps, check yes @@ -78,46 +84,46 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 140 | 140 | 140 Mbytes +Per MPI rank memory allocation (min/avg/max) = 140.0 | 140.0 | 140.0 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = -25356.2064 KinEng = 21444.8313 Temp = 299.0397 PotEng = -46801.0377 E_bond = 2537.9940 E_angle = 10921.3742 E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 E_coul = 207025.8927 E_long = -270403.7333 Press = -149.3301 Volume = 307995.0335 ----------------- Step 100 ----- CPU = 23.7567 (sec) ---------------- -TotEng = -25290.7386 KinEng = 21591.9096 Temp = 301.0906 -PotEng = -46882.6482 E_bond = 2567.9789 E_angle = 10781.9556 -E_dihed = 5198.7493 E_impro = 216.7863 E_vdwl = -1902.6458 -E_coul = 206659.5007 E_long = -270404.9733 Press = 6.7898 -Volume = 308133.9933 -Loop time of 23.7568 on 1 procs for 100 steps with 32000 atoms +---------------- Step 100 ----- CPU = 20.0022 (sec) ---------------- +TotEng = -25290.7304 KinEng = 21591.9084 Temp = 301.0906 +PotEng = -46882.6388 E_bond = 2567.9807 E_angle = 10781.9571 +E_dihed = 5198.7492 E_impro = 216.7864 E_vdwl = -1902.6618 +E_coul = 206659.5226 E_long = -270404.9730 Press = 6.7406 +Volume = 308134.2285 +Loop time of 20.0022 on 1 procs for 100 steps with 32000 atoms -Performance: 0.727 ns/day, 32.995 hours/ns, 4.209 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.864 ns/day, 27.781 hours/ns, 4.999 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 17.905 | 17.905 | 17.905 | 0.0 | 75.37 -Bond | 0.73417 | 0.73417 | 0.73417 | 0.0 | 3.09 -Kspace | 1.4676 | 1.4676 | 1.4676 | 0.0 | 6.18 -Neigh | 2.9907 | 2.9907 | 2.9907 | 0.0 | 12.59 -Comm | 0.037427 | 0.037427 | 0.037427 | 0.0 | 0.16 -Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.00 -Modify | 0.60985 | 0.60985 | 0.60985 | 0.0 | 2.57 -Other | | 0.01201 | | | 0.05 +Pair | 15 | 15 | 15 | 0.0 | 74.99 +Bond | 0.65091 | 0.65091 | 0.65091 | 0.0 | 3.25 +Kspace | 1.2144 | 1.2144 | 1.2144 | 0.0 | 6.07 +Neigh | 2.6096 | 2.6096 | 2.6096 | 0.0 | 13.05 +Comm | 0.035203 | 0.035203 | 0.035203 | 0.0 | 0.18 +Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.00 +Modify | 0.48116 | 0.48116 | 0.48116 | 0.0 | 2.41 +Other | | 0.01032 | | | 0.05 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 47958 ave 47958 max 47958 min +Nghost: 47958.0 ave 47958 max 47958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20281e+07 ave 1.20281e+07 max 1.20281e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 12028098 -Ave neighs/atom = 375.878 -Ave special neighs/atom = 7.43187 +Total # of neighbors = 12028093 +Ave neighs/atom = 375.87791 +Ave special neighs/atom = 7.4318750 Neighbor list builds = 11 Dangerous builds = 0 -Total wall time: 0:00:24 +Total wall time: 0:00:20 diff --git a/bench/POTENTIALS/log.16Mar18.protein.4 b/bench/POTENTIALS/log.9Oct20.protein.4 similarity index 50% rename from bench/POTENTIALS/log.16Mar18.protein.4 rename to bench/POTENTIALS/log.9Oct20.protein.4 index 81c13e4f25..79ac34f3c4 100644 --- a/bench/POTENTIALS/log.16Mar18.protein.4 +++ b/bench/POTENTIALS/log.9Oct20.protein.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # Rhodopsin model @@ -17,7 +16,8 @@ pair_modify mix arithmetic kspace_style pppm 1e-4 read_data data.protein - orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615) +Reading data file ... + orthogonal box = (-27.500000 -38.500000 -36.364600) to (27.500000 38.500000 36.361500) 1 by 2 by 2 MPI processor grid reading atoms ... 32000 atoms @@ -39,16 +39,22 @@ read_data data.protein 56829 dihedrals reading impropers ... 1034 impropers - 4 = max # of 1-2 neighbors - 12 = max # of 1-3 neighbors - 24 = max # of 1-4 neighbors - 26 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + special bonds CPU = 0.005 seconds + read_data CPU = 0.210 seconds fix 1 all shake 0.0001 5 0 m 1.0 a 232 - 1617 = # of size 2 clusters - 3633 = # of size 3 clusters - 747 = # of size 4 clusters - 4233 = # of frozen angles + 1617 = # of size 2 clusters + 3633 = # of size 3 clusters + 747 = # of size 4 clusters + 4233 = # of frozen angles + find clusters CPU = 0.003 seconds fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 special_bonds charmm @@ -58,13 +64,13 @@ timestep 2.0 run 100 PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.248835 + using 12-bit tables for long-range coulomb (src/kspace.cpp:328) + G vector (1/distance) = 0.24883488 grid = 25 32 32 stencil order = 5 - estimated absolute RMS force accuracy = 0.0355478 - estimated relative force accuracy = 0.000107051 - using double precision FFTs + estimated absolute RMS force accuracy = 0.035547797 + estimated relative force accuracy = 0.00010705113 + using double precision KISS FFT 3d grid and FFT values/proc = 13230 6400 Neighbor list info ... update every 1 steps, delay 5 steps, check yes @@ -78,46 +84,46 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 49.07 | 49.17 | 49.46 Mbytes +Per MPI rank memory allocation (min/avg/max) = 49.25 | 49.35 | 49.64 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = -25356.2064 KinEng = 21444.8313 Temp = 299.0397 PotEng = -46801.0377 E_bond = 2537.9940 E_angle = 10921.3742 E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634 E_coul = 207025.8927 E_long = -270403.7333 Press = -149.3301 Volume = 307995.0335 ----------------- Step 100 ----- CPU = 6.3997 (sec) ---------------- -TotEng = -25290.7386 KinEng = 21591.9096 Temp = 301.0906 -PotEng = -46882.6483 E_bond = 2567.9789 E_angle = 10781.9556 -E_dihed = 5198.7493 E_impro = 216.7863 E_vdwl = -1902.6458 -E_coul = 206659.5007 E_long = -270404.9733 Press = 6.7898 -Volume = 308133.9933 -Loop time of 6.39977 on 4 procs for 100 steps with 32000 atoms +---------------- Step 100 ----- CPU = 5.5375 (sec) ---------------- +TotEng = -25290.7303 KinEng = 21591.9085 Temp = 301.0906 +PotEng = -46882.6388 E_bond = 2567.9807 E_angle = 10781.9571 +E_dihed = 5198.7492 E_impro = 216.7864 E_vdwl = -1902.6618 +E_coul = 206659.5225 E_long = -270404.9730 Press = 6.7406 +Volume = 308134.2285 +Loop time of 5.53765 on 4 procs for 100 steps with 32000 atoms -Performance: 2.700 ns/day, 8.889 hours/ns, 15.626 timesteps/s -98.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 3.120 ns/day, 7.691 hours/ns, 18.058 timesteps/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.4434 | 4.5321 | 4.6846 | 4.3 | 70.82 -Bond | 0.17894 | 0.18568 | 0.19951 | 1.9 | 2.90 -Kspace | 0.4651 | 0.61064 | 0.69123 | 11.1 | 9.54 -Neigh | 0.7739 | 0.77394 | 0.774 | 0.0 | 12.09 -Comm | 0.057676 | 0.069183 | 0.07901 | 3.0 | 1.08 -Output | 5.6505e-05 | 6.6578e-05 | 9.4414e-05 | 0.0 | 0.00 -Modify | 0.21444 | 0.21866 | 0.22524 | 0.9 | 3.42 -Other | | 0.009451 | | | 0.15 +Pair | 3.8921 | 3.9427 | 4.0762 | 3.9 | 71.20 +Bond | 0.16218 | 0.16829 | 0.17972 | 1.7 | 3.04 +Kspace | 0.35196 | 0.48475 | 0.53996 | 11.1 | 8.75 +Neigh | 0.69975 | 0.69981 | 0.69988 | 0.0 | 12.64 +Comm | 0.04908 | 0.049445 | 0.049767 | 0.1 | 0.89 +Output | 5.1737e-05 | 8.5056e-05 | 0.00018382 | 0.0 | 0.00 +Modify | 0.18393 | 0.18474 | 0.18528 | 0.1 | 3.34 +Other | | 0.007858 | | | 0.14 -Nlocal: 8000 ave 8143 max 7933 min +Nlocal: 8000.00 ave 8143 max 7933 min Histogram: 1 2 0 0 0 0 0 0 0 1 -Nghost: 22733.5 ave 22769 max 22693 min +Nghost: 22733.5 ave 22769 max 22693 min Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 3.00702e+06 ave 3.0975e+06 max 2.96492e+06 min +Neighs: 3.00702e+06 ave 3.0975e+06 max 2.96492e+06 min Histogram: 1 2 0 0 0 0 0 0 0 1 -Total # of neighbors = 12028098 -Ave neighs/atom = 375.878 -Ave special neighs/atom = 7.43187 +Total # of neighbors = 12028093 +Ave neighs/atom = 375.87791 +Ave special neighs/atom = 7.4318750 Neighbor list builds = 11 Dangerous builds = 0 -Total wall time: 0:00:06 +Total wall time: 0:00:05 diff --git a/bench/POTENTIALS/log.9Oct20.reaxc.1 b/bench/POTENTIALS/log.9Oct20.reaxc.1 new file mode 100644 index 0000000000..fc89a32c85 --- /dev/null +++ b/bench/POTENTIALS/log.9Oct20.reaxc.1 @@ -0,0 +1,96 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell + +units real +atom_style charge + +read_data data.reax +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.4910650 9.4910650 6.9912300) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 58 atoms + read_data CPU = 0.000 seconds + +replicate 7 8 10 +Replicating atoms ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (66.437455 75.928520 69.912300) + 1 by 1 by 1 MPI processor grid + 32480 atoms + replicate CPU = 0.002 seconds + +velocity all create 300.0 9999 + +pair_style reax/c NULL +pair_coeff * * ffield.reax C H O N +WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) + +timestep 0.1 +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 10 +thermo_style custom step temp ke pe pxx pyy pzz etotal + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 12 13 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 1727.0 | 1727.0 | 1727.0 Mbytes +Step Temp KinEng PotEng Pxx Pyy Pzz TotEng + 0 300 29044.119 -3232140.8 22804.879 -29365.593 6302.5638 -3203096.6 + 10 299.37479 28983.59 -3232075.2 21746.783 -23987.396 7610.3039 -3203091.6 + 20 295.58549 28616.733 -3231710.1 18178.443 -10872.027 10603.19 -3203093.3 + 30 289.48845 28026.456 -3231123.3 12146.101 4985.2572 13364.258 -3203096.8 + 40 282.66408 27365.763 -3230467.5 4284.1187 18132.512 14133.51 -3203101.7 + 50 274.97007 26620.878 -3229730.4 -3718.933 25520.016 12551.903 -3203109.5 + 60 266.11301 25763.393 -3228883.8 -9271.3498 27307.451 9753.2362 -3203120.4 + 70 259.32635 25106.351 -3228237.2 -11150.623 24238.509 6578.531 -3203130.8 + 80 260.33969 25204.456 -3228344.2 -9576.4144 16737.758 3454.6426 -3203139.7 + 90 269.9021 26130.229 -3229275.5 -5905.8652 5246.3236 467.53439 -3203145.2 + 100 280.76723 27182.123 -3230330.6 -1363.6002 -8133.2093 -1689.6535 -3203148.5 +Loop time of 213.234 on 1 procs for 100 steps with 32480 atoms + +Performance: 0.004 ns/day, 5923.154 hours/ns, 0.469 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 157 | 157 | 157 | 0.0 | 73.63 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.024997 | 0.024997 | 0.024997 | 0.0 | 0.01 +Output | 0.0022025 | 0.0022025 | 0.0022025 | 0.0 | 0.00 +Modify | 56.19 | 56.19 | 56.19 | 0.0 | 26.35 +Other | | 0.01211 | | | 0.01 + +Nlocal: 32480.0 ave 32480 max 32480 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 45128.0 ave 45128 max 45128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 12778082 +Ave neighs/atom = 393.41385 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:03:37 diff --git a/bench/POTENTIALS/log.9Oct20.reaxc.4 b/bench/POTENTIALS/log.9Oct20.reaxc.4 new file mode 100644 index 0000000000..c72cc9185d --- /dev/null +++ b/bench/POTENTIALS/log.9Oct20.reaxc.4 @@ -0,0 +1,96 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell + +units real +atom_style charge + +read_data data.reax +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.4910650 9.4910650 6.9912300) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 58 atoms + read_data CPU = 0.000 seconds + +replicate 7 8 10 +Replicating atoms ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (66.437455 75.928520 69.912300) + 1 by 2 by 2 MPI processor grid + 32480 atoms + replicate CPU = 0.001 seconds + +velocity all create 300.0 9999 + +pair_style reax/c NULL +pair_coeff * * ffield.reax C H O N +WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) + +timestep 0.1 +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 10 +thermo_style custom step temp ke pe pxx pyy pzz etotal + +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 12 13 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 647.0 | 647.0 | 647.0 Mbytes +Step Temp KinEng PotEng Pxx Pyy Pzz TotEng + 0 300 29044.119 -3232140.8 22804.879 -29365.593 6302.5638 -3203096.6 + 10 299.37479 28983.59 -3232075.2 21746.771 -23987.411 7610.2901 -3203091.6 + 20 295.58551 28616.736 -3231710.1 18178.439 -10871.954 10603.303 -3203093.3 + 30 289.48844 28026.456 -3231123.2 12146.289 4985.5678 13364.519 -3203096.8 + 40 282.66406 27365.762 -3230467.4 4284.8179 18133.406 14134.156 -3203101.7 + 50 274.97009 26620.88 -3229730.3 -3718.6796 25520.338 12552.205 -3203109.5 + 60 266.11302 25763.394 -3228883.8 -9271.5644 27307.146 9753.1034 -3203120.4 + 70 259.32636 25106.352 -3228237.1 -11150.66 24238.705 6578.7141 -3203130.8 + 80 260.33966 25204.454 -3228344.1 -9576.2474 16737.753 3454.7607 -3203139.7 + 90 269.90207 26130.226 -3229275.5 -5905.8809 5246.1687 467.42114 -3203145.2 + 100 280.76722 27182.122 -3230330.6 -1363.4752 -8133.2096 -1689.5922 -3203148.5 +Loop time of 69.1187 on 4 procs for 100 steps with 32480 atoms + +Performance: 0.013 ns/day, 1919.965 hours/ns, 1.447 timesteps/s +97.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 45.964 | 48.533 | 51.423 | 29.3 | 70.22 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19604 | 3.0913 | 5.6647 | 116.3 | 4.47 +Output | 0.00074649 | 0.0011722 | 0.0023553 | 2.0 | 0.00 +Modify | 17.48 | 17.485 | 17.489 | 0.1 | 25.30 +Other | | 0.008528 | | | 0.01 + +Nlocal: 8120.00 ave 8120 max 8120 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 21992.0 ave 21992 max 21992 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13930976 +Ave neighs/atom = 428.90936 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:10 diff --git a/bench/POTENTIALS/log.9Oct20.rebo.1 b/bench/POTENTIALS/log.9Oct20.rebo.1 new file mode 100644 index 0000000000..340588835c --- /dev/null +++ b/bench/POTENTIALS/log.9Oct20.rebo.1 @@ -0,0 +1,90 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# REBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.rebo +Reading data file ... + orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (2.1000000 2.1000000 25.579000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 60 atoms + read_data CPU = 0.000 seconds + +replicate 17 16 2 +Replicating atoms ... + orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (69.300000 65.100000 51.158000) + 1 by 1 by 1 MPI processor grid + 32640 atoms + replicate CPU = 0.002 seconds + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style rebo +pair_coeff * * CH.rebo C H +Reading rebo potential file CH.rebo with DATE: 2018-7-3 + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 22 21 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -138442.83 0 -137177.16 2463.0748 + 10 179.37985 -137931.27 0 -137174.48 15655.936 + 20 206.87654 -138046.99 0 -137174.19 -24042.627 + 30 150.80122 -137807.43 0 -137171.21 -16524.118 + 40 173.24945 -137902.35 0 -137171.42 -5716.9119 + 50 151.80455 -137812.36 0 -137171.91 3480.4584 + 60 199.08777 -138013.82 0 -137173.88 17881.372 + 70 217.85748 -138093.86 0 -137174.73 -12270.999 + 80 202.37482 -138029.39 0 -137175.59 -7622.7319 + 90 194.90628 -137997.05 0 -137174.75 -32267.471 + 100 185.17818 -137954.51 0 -137173.26 -6901.7499 +Loop time of 4.83649 on 1 procs for 100 steps with 32640 atoms + +Performance: 0.893 ns/day, 26.869 hours/ns, 20.676 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.3248 | 3.3248 | 3.3248 | 0.0 | 68.74 +Neigh | 1.4583 | 1.4583 | 1.4583 | 0.0 | 30.15 +Comm | 0.01934 | 0.01934 | 0.01934 | 0.0 | 0.40 +Output | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.02 +Modify | 0.023516 | 0.023516 | 0.023516 | 0.0 | 0.49 +Other | | 0.009316 | | | 0.19 + +Nlocal: 32640.0 ave 32640 max 32640 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 26460.0 ave 26460 max 26460 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4902134 +Ave neighs/atom = 150.18793 +Neighbor list builds = 9 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/bench/POTENTIALS/log.9Oct20.rebo.4 b/bench/POTENTIALS/log.9Oct20.rebo.4 new file mode 100644 index 0000000000..672e318353 --- /dev/null +++ b/bench/POTENTIALS/log.9Oct20.rebo.4 @@ -0,0 +1,90 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# REBO polyethelene benchmark + +units metal +atom_style atomic + +read_data data.rebo +Reading data file ... + orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (2.1000000 2.1000000 25.579000) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 60 atoms + read_data CPU = 0.000 seconds + +replicate 17 16 2 +Replicating atoms ... + orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (69.300000 65.100000 51.158000) + 2 by 2 by 1 MPI processor grid + 32640 atoms + replicate CPU = 0.001 seconds + +neighbor 0.5 bin +neigh_modify delay 5 every 1 + +pair_style rebo +pair_coeff * * CH.rebo C H +Reading rebo potential file CH.rebo with DATE: 2018-7-3 + +velocity all create 300.0 761341 + +fix 1 all nve +timestep 0.0005 + +thermo 10 +run 100 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.5 + ghost atom cutoff = 6.5 + binsize = 3.25, bins = 22 21 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.80 | 12.00 | 12.19 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -138442.83 0 -137177.16 2463.0748 + 10 179.37985 -137931.27 0 -137174.48 15655.936 + 20 206.87654 -138046.99 0 -137174.19 -24042.627 + 30 150.80122 -137807.43 0 -137171.21 -16524.118 + 40 173.24945 -137902.35 0 -137171.42 -5716.9119 + 50 151.80455 -137812.36 0 -137171.91 3480.4584 + 60 199.08777 -138013.82 0 -137173.88 17881.372 + 70 217.85748 -138093.86 0 -137174.73 -12270.999 + 80 202.37482 -138029.39 0 -137175.59 -7622.7319 + 90 194.90628 -137997.05 0 -137174.75 -32267.471 + 100 185.17818 -137954.51 0 -137173.26 -6901.7499 +Loop time of 1.74701 on 4 procs for 100 steps with 32640 atoms + +Performance: 2.473 ns/day, 9.706 hours/ns, 57.241 timesteps/s +94.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.89836 | 0.96998 | 1.054 | 6.0 | 55.52 +Neigh | 0.453 | 0.47091 | 0.50316 | 2.8 | 26.96 +Comm | 0.15706 | 0.27291 | 0.36547 | 14.5 | 15.62 +Output | 0.00047016 | 0.00073808 | 0.0015287 | 0.0 | 0.04 +Modify | 0.0093558 | 0.010209 | 0.011958 | 1.0 | 0.58 +Other | | 0.02227 | | | 1.27 + +Nlocal: 8160.00 ave 8163 max 8157 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11605.8 ave 11615 max 11593 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.22553e+06 ave 1.22735e+06 max 1.22455e+06 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 4902134 +Ave neighs/atom = 150.18793 +Neighbor list builds = 9 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/bench/POTENTIALS/log.9Oct20.spce.1 b/bench/POTENTIALS/log.9Oct20.spce.1 new file mode 100644 index 0000000000..f930399814 --- /dev/null +++ b/bench/POTENTIALS/log.9Oct20.spce.1 @@ -0,0 +1,147 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# SPC/E water box benchmark + +units real +atom_style full + +read_data data.spce +Reading data file ... + orthogonal box = (0.02645 0.02645 0.02641) to (35.532800 35.532800 35.473600) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4500 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 3000 bonds + reading angles ... + 1500 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.009 seconds + +replicate 2 4 1 +Replicating atoms ... + orthogonal box = (0.02645 0.02645 0.02641) to (71.039150 142.05185 35.473600) + 1 by 1 by 1 MPI processor grid + 36000 atoms + 24000 bonds + 12000 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.005 seconds + replicate CPU = 0.012 seconds + +pair_style lj/cut/coul/long 9.8 9.8 +kspace_style pppm 1.0e-4 + +pair_coeff 1 1 0.15535 3.166 +pair_coeff * 2 0.0000 0.0000 + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +bond_coeff 1 1000.00 1.000 +angle_coeff 1 100.0 109.47 + +special_bonds lj/coul 0.0 0.0 0.5 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.5 + special bond factors coul: 0.0 0.0 0.5 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.005 seconds + +neighbor 2.0 bin +neigh_modify every 1 delay 10 check yes + +fix 1 all shake 0.0001 20 0 b 1 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 12000 = # of frozen angles + find clusters CPU = 0.005 seconds +fix 2 all nvt temp 300.0 300.0 100.0 + +velocity all create 300 432567 dist uniform + +timestep 2.0 + +thermo_style one +thermo 50 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:328) + G vector (1/distance) = 0.2688011 + grid = 36 64 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.033101471 + estimated relative force accuracy = 9.9684097e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 91977 55296 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.8 + ghost atom cutoff = 11.8 + binsize = 5.9, bins = 13 25 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 105.4 | 105.4 | 105.4 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -133281.51 0 -111820.57 516.17807 + 50 264.98553 -136986.74 0 -118030.61 -440.29256 + 100 274.45966 -136364.57 0 -116730.69 -128.61948 +Loop time of 18.5133 on 1 procs for 100 steps with 36000 atoms + +Performance: 0.933 ns/day, 25.713 hours/ns, 5.402 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.557 | 14.557 | 14.557 | 0.0 | 78.63 +Bond | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 +Kspace | 1.7651 | 1.7651 | 1.7651 | 0.0 | 9.53 +Neigh | 1.8703 | 1.8703 | 1.8703 | 0.0 | 10.10 +Comm | 0.042219 | 0.042219 | 0.042219 | 0.0 | 0.23 +Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 +Modify | 0.26983 | 0.26983 | 0.26983 | 0.0 | 1.46 +Other | | 0.008397 | | | 0.05 + +Nlocal: 36000.0 ave 36000 max 36000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 56963.0 ave 56963 max 56963 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.24625e+07 ave 1.24625e+07 max 1.24625e+07 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 12462451 +Ave neighs/atom = 346.17919 +Ave special neighs/atom = 2.0000000 +Neighbor list builds = 9 +Dangerous builds = 6 +Total wall time: 0:00:19 diff --git a/bench/POTENTIALS/log.9Oct20.spce.4 b/bench/POTENTIALS/log.9Oct20.spce.4 new file mode 100644 index 0000000000..da1f41973f --- /dev/null +++ b/bench/POTENTIALS/log.9Oct20.spce.4 @@ -0,0 +1,147 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# SPC/E water box benchmark + +units real +atom_style full + +read_data data.spce +Reading data file ... + orthogonal box = (0.02645 0.02645 0.02641) to (35.532800 35.532800 35.473600) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 4500 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 3000 bonds + reading angles ... + 1500 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.008 seconds + +replicate 2 4 1 +Replicating atoms ... + orthogonal box = (0.02645 0.02645 0.02641) to (71.039150 142.05185 35.473600) + 1 by 4 by 1 MPI processor grid + 36000 atoms + 24000 bonds + 12000 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.002 seconds + replicate CPU = 0.005 seconds + +pair_style lj/cut/coul/long 9.8 9.8 +kspace_style pppm 1.0e-4 + +pair_coeff 1 1 0.15535 3.166 +pair_coeff * 2 0.0000 0.0000 + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +bond_coeff 1 1000.00 1.000 +angle_coeff 1 100.0 109.47 + +special_bonds lj/coul 0.0 0.0 0.5 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.5 + special bond factors coul: 0.0 0.0 0.5 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.004 seconds + +neighbor 2.0 bin +neigh_modify every 1 delay 10 check yes + +fix 1 all shake 0.0001 20 0 b 1 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 12000 = # of frozen angles + find clusters CPU = 0.003 seconds +fix 2 all nvt temp 300.0 300.0 100.0 + +velocity all create 300 432567 dist uniform + +timestep 2.0 + +thermo_style one +thermo 50 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:328) + G vector (1/distance) = 0.2688011 + grid = 36 64 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.033101471 + estimated relative force accuracy = 9.9684097e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 27993 13824 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.8 + ghost atom cutoff = 11.8 + binsize = 5.9, bins = 13 25 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 37.90 | 37.90 | 37.90 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -133281.51 0 -111820.57 516.17807 + 50 264.98553 -136986.74 0 -118030.61 -440.29255 + 100 274.45966 -136364.57 0 -116730.69 -128.61954 +Loop time of 5.44355 on 4 procs for 100 steps with 36000 atoms + +Performance: 3.174 ns/day, 7.560 hours/ns, 18.370 timesteps/s +95.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.82 | 3.8744 | 3.9155 | 1.8 | 71.17 +Bond | 7.8917e-05 | 8.6784e-05 | 9.4891e-05 | 0.0 | 0.00 +Kspace | 0.79192 | 0.83671 | 0.88328 | 3.5 | 15.37 +Neigh | 0.51754 | 0.5178 | 0.51789 | 0.0 | 9.51 +Comm | 0.069774 | 0.078783 | 0.088247 | 2.3 | 1.45 +Output | 9.0361e-05 | 0.00015712 | 0.00035048 | 0.0 | 0.00 +Modify | 0.12822 | 0.13016 | 0.13486 | 0.8 | 2.39 +Other | | 0.005435 | | | 0.10 + +Nlocal: 9000.00 ave 9002 max 8998 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 24134.2 ave 24184 max 24062 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Neighs: 3.11561e+06 ave 3.11676e+06 max 3.11446e+06 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 12462451 +Ave neighs/atom = 346.17919 +Ave special neighs/atom = 2.0000000 +Neighbor list builds = 9 +Dangerous builds = 6 +Total wall time: 0:00:05 diff --git a/bench/POTENTIALS/log.16Mar18.sw.1 b/bench/POTENTIALS/log.9Oct20.sw.1 similarity index 57% rename from bench/POTENTIALS/log.16Mar18.sw.1 rename to bench/POTENTIALS/log.9Oct20.sw.1 index d780da808d..b7dc36faa2 100644 --- a/bench/POTENTIALS/log.16Mar18.sw.1 +++ b/bench/POTENTIALS/log.9Oct20.sw.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Si via Stillinger-Weber @@ -7,17 +6,18 @@ units metal atom_style atomic lattice diamond 5.431 -Lattice spacing in x,y,z = 5.431 5.431 5.431 +Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 region box block 0 20 0 20 0 10 create_box 1 box -Created orthogonal box = (0 0 0) to (108.62 108.62 54.31) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (108.62000 108.62000 54.310000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.00191712 secs + create_atoms CPU = 0.002 seconds pair_style sw pair_coeff * * Si.sw Si +Reading sw potential file Si.sw with DATE: 2007-06-11 mass 1 28.06 velocity all create 1000.0 376847 loop geom @@ -46,32 +46,32 @@ Per MPI rank memory allocation (min/avg/max) = 12.52 | 12.52 | 12.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 1000 -138771.2 0 -134635 6866.6499 100 508.80533 -136736.12 0 -134631.6 6361.7858 -Loop time of 5.66634 on 1 procs for 100 steps with 32000 atoms +Loop time of 3.9309 on 1 procs for 100 steps with 32000 atoms -Performance: 1.525 ns/day, 15.740 hours/ns, 17.648 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 2.198 ns/day, 10.919 hours/ns, 25.439 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.5464 | 5.5464 | 5.5464 | 0.0 | 97.88 -Neigh | 0.075834 | 0.075834 | 0.075834 | 0.0 | 1.34 -Comm | 0.0092049 | 0.0092049 | 0.0092049 | 0.0 | 0.16 -Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 -Modify | 0.024666 | 0.024666 | 0.024666 | 0.0 | 0.44 -Other | | 0.01014 | | | 0.18 +Pair | 3.8206 | 3.8206 | 3.8206 | 0.0 | 97.19 +Neigh | 0.067368 | 0.067368 | 0.067368 | 0.0 | 1.71 +Comm | 0.0091503 | 0.0091503 | 0.0091503 | 0.0 | 0.23 +Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 +Modify | 0.023839 | 0.023839 | 0.023839 | 0.0 | 0.61 +Other | | 0.009882 | | | 0.25 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 12495 ave 12495 max 12495 min +Nghost: 12495.0 ave 12495 max 12495 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min +Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 894818 ave 894818 max 894818 min +FullNghs: 894818.0 ave 894818 max 894818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894818 -Ave neighs/atom = 27.9631 +Ave neighs/atom = 27.963062 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:05 +Total wall time: 0:00:03 diff --git a/bench/POTENTIALS/log.16Mar18.sw.4 b/bench/POTENTIALS/log.9Oct20.sw.4 similarity index 58% rename from bench/POTENTIALS/log.16Mar18.sw.4 rename to bench/POTENTIALS/log.9Oct20.sw.4 index 8231392492..71f0940cb9 100644 --- a/bench/POTENTIALS/log.16Mar18.sw.4 +++ b/bench/POTENTIALS/log.9Oct20.sw.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Si via Stillinger-Weber @@ -7,17 +6,18 @@ units metal atom_style atomic lattice diamond 5.431 -Lattice spacing in x,y,z = 5.431 5.431 5.431 +Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 region box block 0 20 0 20 0 10 create_box 1 box -Created orthogonal box = (0 0 0) to (108.62 108.62 54.31) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (108.62000 108.62000 54.310000) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.000604153 secs + create_atoms CPU = 0.001 seconds pair_style sw pair_coeff * * Si.sw Si +Reading sw potential file Si.sw with DATE: 2007-06-11 mass 1 28.06 velocity all create 1000.0 376847 loop geom @@ -46,32 +46,32 @@ Per MPI rank memory allocation (min/avg/max) = 4.104 | 4.104 | 4.104 Mbytes Step Temp E_pair E_mol TotEng Press 0 1000 -138771.2 0 -134635 6866.6499 100 508.80533 -136736.12 0 -134631.6 6361.7858 -Loop time of 1.47105 on 4 procs for 100 steps with 32000 atoms +Loop time of 1.04386 on 4 procs for 100 steps with 32000 atoms -Performance: 5.873 ns/day, 4.086 hours/ns, 67.978 timesteps/s -98.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 8.277 ns/day, 2.900 hours/ns, 95.798 timesteps/s +98.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.3788 | 1.3929 | 1.4053 | 0.8 | 94.69 -Neigh | 0.019134 | 0.019502 | 0.019816 | 0.2 | 1.33 -Comm | 0.024183 | 0.035734 | 0.049122 | 4.7 | 2.43 -Output | 5.1975e-05 | 6.6102e-05 | 0.00010204 | 0.0 | 0.00 -Modify | 0.0063825 | 0.0064374 | 0.0064764 | 0.0 | 0.44 -Other | | 0.01638 | | | 1.11 +Pair | 0.96496 | 0.97632 | 0.9978 | 1.3 | 93.53 +Neigh | 0.01732 | 0.017998 | 0.019718 | 0.7 | 1.72 +Comm | 0.012035 | 0.036398 | 0.049588 | 7.7 | 3.49 +Output | 4.5061e-05 | 5.5015e-05 | 7.7248e-05 | 0.0 | 0.01 +Modify | 0.0070148 | 0.0070775 | 0.0071096 | 0.0 | 0.68 +Other | | 0.006012 | | | 0.58 -Nlocal: 8000 ave 8015 max 7978 min +Nlocal: 8000.00 ave 8015 max 7978 min Histogram: 1 0 0 0 0 0 1 1 0 1 -Nghost: 4995 ave 5017 max 4980 min +Nghost: 4995.00 ave 5017 max 4980 min Histogram: 1 0 1 1 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min +Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 223704 ave 224108 max 223131 min +FullNghs: 223704.0 ave 224108 max 223131 min Histogram: 1 0 0 0 0 0 1 1 0 1 Total # of neighbors = 894818 -Ave neighs/atom = 27.9631 +Ave neighs/atom = 27.963062 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:01 diff --git a/bench/POTENTIALS/log.16Mar18.tersoff.1 b/bench/POTENTIALS/log.9Oct20.tersoff.1 similarity index 54% rename from bench/POTENTIALS/log.16Mar18.tersoff.1 rename to bench/POTENTIALS/log.9Oct20.tersoff.1 index fe4e9ea68c..46e23a6f71 100644 --- a/bench/POTENTIALS/log.16Mar18.tersoff.1 +++ b/bench/POTENTIALS/log.9Oct20.tersoff.1 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Si via Tersoff @@ -7,17 +6,18 @@ units metal atom_style atomic lattice diamond 5.431 -Lattice spacing in x,y,z = 5.431 5.431 5.431 +Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 region box block 0 20 0 20 0 10 create_box 1 box -Created orthogonal box = (0 0 0) to (108.62 108.62 54.31) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (108.62000 108.62000 54.310000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.0019412 secs + create_atoms CPU = 0.002 seconds pair_style tersoff pair_coeff * * Si.tersoff Si +Reading tersoff potential file Si.tersoff with DATE: 2007-10-25 mass 1 28.06 velocity all create 1000.0 376847 loop geom @@ -42,36 +42,36 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.1 | 11.1 | 11.1 Mbytes +Per MPI rank memory allocation (min/avg/max) = 11.11 | 11.11 | 11.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 1000 -148173.19 0 -144036.99 7019.4434 100 430.57813 -145815.61 0 -144034.65 -14550.734 -Loop time of 8.53088 on 1 procs for 100 steps with 32000 atoms +Loop time of 4.71424 on 1 procs for 100 steps with 32000 atoms -Performance: 1.013 ns/day, 23.697 hours/ns, 11.722 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 1.833 ns/day, 13.095 hours/ns, 21.212 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.4236 | 8.4236 | 8.4236 | 0.0 | 98.74 -Neigh | 0.065852 | 0.065852 | 0.065852 | 0.0 | 0.77 -Comm | 0.0078607 | 0.0078607 | 0.0078607 | 0.0 | 0.09 -Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 -Modify | 0.023968 | 0.023968 | 0.023968 | 0.0 | 0.28 -Other | | 0.009521 | | | 0.11 +Pair | 4.612 | 4.612 | 4.612 | 0.0 | 97.83 +Neigh | 0.060618 | 0.060618 | 0.060618 | 0.0 | 1.29 +Comm | 0.008847 | 0.008847 | 0.008847 | 0.0 | 0.19 +Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.00 +Modify | 0.023234 | 0.023234 | 0.023234 | 0.0 | 0.49 +Other | | 0.00941 | | | 0.20 -Nlocal: 32000 ave 32000 max 32000 min +Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11537 ave 11537 max 11537 min +Nghost: 11537.0 ave 11537 max 11537 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min +Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 530500 ave 530500 max 530500 min +FullNghs: 530500.0 ave 530500 max 530500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530500 -Ave neighs/atom = 16.5781 +Ave neighs/atom = 16.578125 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:08 +Total wall time: 0:00:04 diff --git a/bench/POTENTIALS/log.16Mar18.tersoff.4 b/bench/POTENTIALS/log.9Oct20.tersoff.4 similarity index 54% rename from bench/POTENTIALS/log.16Mar18.tersoff.4 rename to bench/POTENTIALS/log.9Oct20.tersoff.4 index 1f7114c22e..9c65f000ed 100644 --- a/bench/POTENTIALS/log.16Mar18.tersoff.4 +++ b/bench/POTENTIALS/log.9Oct20.tersoff.4 @@ -1,5 +1,4 @@ -LAMMPS (16 Mar 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Si via Tersoff @@ -7,17 +6,18 @@ units metal atom_style atomic lattice diamond 5.431 -Lattice spacing in x,y,z = 5.431 5.431 5.431 +Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 region box block 0 20 0 20 0 10 create_box 1 box -Created orthogonal box = (0 0 0) to (108.62 108.62 54.31) +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (108.62000 108.62000 54.310000) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms - Time spent = 0.000605822 secs + create_atoms CPU = 0.001 seconds pair_style tersoff pair_coeff * * Si.tersoff Si +Reading tersoff potential file Si.tersoff with DATE: 2007-10-25 mass 1 28.06 velocity all create 1000.0 376847 loop geom @@ -42,36 +42,36 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step Temp E_pair E_mol TotEng Press 0 1000 -148173.19 0 -144036.99 7019.4434 100 430.57813 -145815.61 0 -144034.65 -14550.734 -Loop time of 2.16161 on 4 procs for 100 steps with 32000 atoms +Loop time of 1.32053 on 4 procs for 100 steps with 32000 atoms -Performance: 3.997 ns/day, 6.004 hours/ns, 46.262 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 6.543 ns/day, 3.668 hours/ns, 75.727 timesteps/s +97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.1122 | 2.1165 | 2.122 | 0.2 | 97.91 -Neigh | 0.016894 | 0.016915 | 0.016955 | 0.0 | 0.78 -Comm | 0.012348 | 0.017858 | 0.022105 | 2.7 | 0.83 -Output | 4.7684e-05 | 6.2048e-05 | 9.9421e-05 | 0.0 | 0.00 -Modify | 0.0064063 | 0.0064579 | 0.0065169 | 0.0 | 0.30 -Other | | 0.003793 | | | 0.18 +Pair | 1.1729 | 1.2118 | 1.2453 | 2.3 | 91.77 +Neigh | 0.015989 | 0.016319 | 0.016708 | 0.3 | 1.24 +Comm | 0.046884 | 0.078767 | 0.11602 | 8.9 | 5.96 +Output | 3.9816e-05 | 7.0453e-05 | 0.00015831 | 0.0 | 0.01 +Modify | 0.0070612 | 0.0071967 | 0.0073555 | 0.1 | 0.54 +Other | | 0.006331 | | | 0.48 -Nlocal: 8000 ave 8005 max 7993 min +Nlocal: 8000.00 ave 8005 max 7993 min Histogram: 1 0 0 0 0 1 0 1 0 1 -Nghost: 4580.25 ave 4593 max 4567 min +Nghost: 4580.25 ave 4593 max 4567 min Histogram: 1 0 0 1 0 0 0 1 0 1 -Neighs: 0 ave 0 max 0 min +Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 132625 ave 132785 max 132562 min +FullNghs: 132625.0 ave 132785 max 132562 min Histogram: 2 1 0 0 0 0 0 0 0 1 Total # of neighbors = 530500 -Ave neighs/atom = 16.5781 +Ave neighs/atom = 16.578125 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:01 diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index fa5cb4bbc1..42e6d12ffb 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -379,6 +379,13 @@ foreach(PKG_WITH_INCL KSPACE PYTHON VORONOI USER-COLVARS USER-MOLFILE USER-NETCD endif() endforeach() +# optionally enable building script wrappers using swig +option(WITH_SWIG "Build scripting language wrappers with SWIG" OFF) +if(WITH_SWIG) + get_filename_component(LAMMPS_SWIG_DIR ${LAMMPS_SOURCE_DIR}/../tools/swig ABSOLUTE) + add_subdirectory(${LAMMPS_SWIG_DIR} swig) +endif() + set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler and machine specific optimization flags (compilation only)") separate_arguments(CMAKE_TUNE_FLAGS) foreach(_FLAG ${CMAKE_TUNE_FLAGS}) @@ -584,7 +591,7 @@ endif() set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) -target_include_directories(lammps PUBLIC $) +target_include_directories(lammps PUBLIC $) file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps) foreach(_HEADER ${LAMMPS_CXX_HEADERS}) add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} COMMAND ${CMAKE_COMMAND} -E copy_if_different ${LAMMPS_SOURCE_DIR}/${_HEADER} ${CMAKE_CURRENT_BINARY_DIR}/includes/lammps/${_HEADER} DEPENDS ${LAMMPS_SOURCE_DIR}/${_HEADER}) @@ -696,15 +703,6 @@ include(Testing) include(CodeCoverage) include(CodingStandard) -############################################################################### -# Print package summary -############################################################################### -foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES}) - if(PKG_${PKG}) - message(STATUS "Building package: ${PKG}") - endif() -endforeach() - get_target_property(DEFINES lammps COMPILE_DEFINITIONS) include(FeatureSummary) feature_summary(DESCRIPTION "The following tools and libraries have been found and configured:" WHAT PACKAGES_FOUND) @@ -712,8 +710,24 @@ message(STATUS "<<< Build configuration >>> Operating System: ${CMAKE_SYSTEM_NAME} Build type: ${CMAKE_BUILD_TYPE} Install path: ${CMAKE_INSTALL_PREFIX} - Generator: ${CMAKE_GENERATOR} using ${CMAKE_MAKE_PROGRAM} --- <<< Compilers and Flags: >>> + Generator: ${CMAKE_GENERATOR} using ${CMAKE_MAKE_PROGRAM}") +############################################################################### +# Print package summary +############################################################################### +set(ENABLED_PACKAGES) +foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES}) + if(PKG_${PKG}) + list(APPEND ENABLED_PACKAGES ${PKG}) + endif() +endforeach() +if(ENABLED_PACKAGES) + list(SORT ENABLED_PACKAGES) +else() + set(ENABLED_PACKAGES "") +endif() +message(STATUS "Enabled packages: ${ENABLED_PACKAGES}") + +message(STATUS "<<< Compilers and Flags: >>> -- C++ Compiler: ${CMAKE_CXX_COMPILER} Type: ${CMAKE_CXX_COMPILER_ID} Version: ${CMAKE_CXX_COMPILER_VERSION} @@ -815,3 +829,9 @@ endif() if(BUILD_LAMMPS_SHELL) message(STATUS "<<< Building LAMMPS Shell >>>") endif() +if(ENABLE_TESTING) + message(STATUS "<<< Building Unit Tests >>>") + if(ENABLE_COVERAGE) + message(STATUS "Collecting code coverage data") + endif() +endif() diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index 6125155ad5..189c32e301 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -57,20 +57,14 @@ if(BUILD_DOC) # download mathjax distribution and unpack to folder "mathjax" if(NOT EXISTS ${DOC_BUILD_STATIC_DIR}/mathjax/es5) - file(DOWNLOAD "https://github.com/mathjax/MathJax/archive/3.0.5.tar.gz" + file(DOWNLOAD "https://github.com/mathjax/MathJax/archive/3.1.2.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz" - EXPECTED_MD5 5d9d3799cce77a1a95eee6be04eb68e7) + EXPECTED_MD5 a4a6a093a89bc2ccab1452d766b98e53) execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf mathjax.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) file(GLOB MATHJAX_VERSION_DIR ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*) execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${MATHJAX_VERSION_DIR} ${DOC_BUILD_STATIC_DIR}/mathjax) endif() - # for increased browser compatibility - if(NOT EXISTS ${DOC_BUILD_STATIC_DIR}/polyfill.js) - file(DOWNLOAD "https://polyfill.io/v3/polyfill.min.js?features=es6" - "${DOC_BUILD_STATIC_DIR}/polyfill.js") - endif() - # set up doxygen and add targets to run it file(MAKE_DIRECTORY ${DOXYGEN_BUILD_DIR}) file(COPY ${LAMMPS_DOC_DIR}/doxygen/lammps-logo.png DESTINATION ${DOXYGEN_BUILD_DIR}/lammps-logo.png) diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake index 04883d0292..7590d822eb 100644 --- a/cmake/Modules/StyleHeaderUtils.cmake +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -59,7 +59,6 @@ function(CreateStyleHeader path filename) set(temp "${temp}#include \"${FNAME}\"\n") endforeach() endif() - message(STATUS "Generating ${filename}...") file(WRITE "${path}/${filename}.tmp" "${temp}" ) execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${path}/${filename}.tmp" "${path}/${filename}") set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${path}/${filename}") @@ -142,6 +141,7 @@ function(RegisterStylesExt search_path extension sources) endfunction(RegisterStylesExt) function(GenerateStyleHeaders output_path) + message(STATUS "Generating style headers...") GenerateStyleHeader(${output_path} ANGLE angle ) # force GenerateStyleHeader(${output_path} ATOM_VEC atom ) # atom atom_vec_hybrid GenerateStyleHeader(${output_path} BODY body ) # atom_vec_body @@ -232,7 +232,6 @@ function(CreatePackagesHeader path filename) set(temp "${temp}#include \"${DNAME}/${FNAME}\"\n") endforeach() endif() - message(STATUS "Generating ${filename}...") file(WRITE "${path}/${filename}.tmp" "${temp}" ) execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${path}/${filename}.tmp" "${path}/${filename}") set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${path}/${filename}") @@ -244,6 +243,7 @@ function(GeneratePackagesHeader path property style) endfunction(GeneratePackagesHeader) function(GeneratePackagesHeaders output_path) + message(STATUS "Generating package headers...") GeneratePackagesHeader(${output_path} PKGANGLE angle ) # force GeneratePackagesHeader(${output_path} PKGATOM_VEC atom ) # atom atom_vec_hybrid GeneratePackagesHeader(${output_path} PKGBODY body ) # atom_vec_body diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake index d033681c79..078b4ebcf4 100644 --- a/cmake/Modules/Tools.cmake +++ b/cmake/Modules/Tools.cmake @@ -34,13 +34,24 @@ if(BUILD_LAMMPS_SHELL) if(NOT LAMMPS_EXCEPTIONS) message(WARNING "The LAMMPS shell needs LAMMPS_EXCEPTIONS enabled for full functionality") endif() - add_executable(lammps-shell ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.cpp) + + # include resource compiler to embed icons into the executable on Windows + if(CMAKE_SYSTEM_NAME STREQUAL "Windows") + enable_language(RC) + set(ICON_RC_FILE ${LAMMPS_TOOLS_DIR}/lammps-shell/lmpicons.rc) + endif() + + add_executable(lammps-shell ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.cpp ${ICON_RC_FILE}) + target_include_directories(lammps-shell PRIVATE ${LAMMPS_TOOLS_DIR}/lammps-shell) + # workaround for broken readline pkg-config file on FreeBSD if(CMAKE_SYSTEM_NAME STREQUAL FreeBSD) target_include_directories(lammps-shell PRIVATE /usr/local/include) endif() target_link_libraries(lammps-shell PRIVATE lammps PkgConfig::READLINE) install(TARGETS lammps-shell EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR}) + install(DIRECTORY ${LAMMPS_TOOLS_DIR}/lammps-shell/icons DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/) + install(FILES ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.desktop DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/applications/) endif() diff --git a/cmake/Modules/generate_lmpgitversion.cmake b/cmake/Modules/generate_lmpgitversion.cmake index afd4447867..4ff01c7501 100644 --- a/cmake/Modules/generate_lmpgitversion.cmake +++ b/cmake/Modules/generate_lmpgitversion.cmake @@ -7,17 +7,20 @@ set(temp_git_info "false") message(STATUS "Git Directory: ${LAMMPS_DIR}/.git") if(GIT_FOUND AND EXISTS ${LAMMPS_DIR}/.git) set(temp_git_info "true") - execute_process(COMMAND ${GIT_EXECUTABLE} -C ${LAMMPS_DIR} rev-parse HEAD + execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse HEAD OUTPUT_VARIABLE temp_git_commit ERROR_QUIET + WORKING_DIRECTORY ${LAMMPS_DIR} OUTPUT_STRIP_TRAILING_WHITESPACE) - execute_process(COMMAND ${GIT_EXECUTABLE} -C ${LAMMPS_DIR} rev-parse --abbrev-ref HEAD + execute_process(COMMAND ${GIT_EXECUTABLE} rev-parse --abbrev-ref HEAD OUTPUT_VARIABLE temp_git_branch ERROR_QUIET + WORKING_DIRECTORY ${LAMMPS_DIR} OUTPUT_STRIP_TRAILING_WHITESPACE) - execute_process(COMMAND ${GIT_EXECUTABLE} -C ${LAMMPS_DIR} describe --dirty=-modified + execute_process(COMMAND ${GIT_EXECUTABLE} describe --dirty=-modified OUTPUT_VARIABLE temp_git_describe ERROR_QUIET + WORKING_DIRECTORY ${LAMMPS_DIR} OUTPUT_STRIP_TRAILING_WHITESPACE) endif() diff --git a/cmake/presets/clang.cmake b/cmake/presets/clang.cmake index bfc355669d..47df6dcc6f 100644 --- a/cmake/presets/clang.cmake +++ b/cmake/presets/clang.cmake @@ -2,7 +2,8 @@ set(CMAKE_CXX_COMPILER "clang++" CACHE STRING "" FORCE) set(CMAKE_C_COMPILER "clang" CACHE STRING "" FORCE) -set(CMAKE_CXX_FLAGS "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) set(MPI_CXX "clang++" CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) @@ -14,4 +15,3 @@ set(OpenMP_CXX "clang++" CACHE STRING "" FORCE) set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE) set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE) set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE) - diff --git a/cmake/presets/gcc.cmake b/cmake/presets/gcc.cmake new file mode 100644 index 0000000000..51003c75fb --- /dev/null +++ b/cmake/presets/gcc.cmake @@ -0,0 +1,17 @@ +# preset that will restore gcc/g++ with support for MPI and OpenMP (on Linux boxes) + +set(CMAKE_CXX_COMPILER "g++" CACHE STRING "" FORCE) +set(CMAKE_C_COMPILER "gcc" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) +set(MPI_CXX "g++" CACHE STRING "" FORCE) +set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) +unset(HAVE_OMP_H_INCLUDE CACHE) + +set(OpenMP_C "gcc" CACHE STRING "" FORCE) +set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE) +set(OpenMP_C_LIB_NAMES "gomp" CACHE STRING "" FORCE) +set(OpenMP_CXX "g++" CACHE STRING "" FORCE) +set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE) +set(OpenMP_CXX_LIB_NAMES "gomp" CACHE STRING "" FORCE) +set(OpenMP_omp_LIBRARY "libgomp.so" CACHE PATH "" FORCE) diff --git a/cmake/presets/hip.cmake b/cmake/presets/hip.cmake index 047c8e8eb0..44f1fc093f 100644 --- a/cmake/presets/hip.cmake +++ b/cmake/presets/hip.cmake @@ -2,11 +2,11 @@ set(CMAKE_CXX_COMPILER "hipcc" CACHE STRING "" FORCE) set(CMAKE_C_COMPILER "gcc" CACHE STRING "" FORCE) -set(CMAKE_CXX_FLAGS "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) set(OpenMP_CXX "hipcc" CACHE STRING "" FORCE) set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE) set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE) set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE) - diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index d187586df8..32b17d43c2 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -23,7 +23,7 @@ set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE) set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE) set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE) set(CMAKE_TUNE_FLAGS "-Wno-missing-include-dirs" CACHE STRING "" FORCE) -set(CMAKE_EXE_LINKER_FLAGS "-Wl,--enable-stdcall-fixup" CACHE STRING "" FORCE) -set(CMAKE_SHARED_LINKER_FLAGS "-Wl,--enable-stdcall-fixup" CACHE STRING "" FORCE) +set(CMAKE_EXE_LINKER_FLAGS "-Wl,--enable-stdcall-fixup,--as-needed,-lssp" CACHE STRING "" FORCE) +set(CMAKE_SHARED_LINKER_FLAGS "-Wl,--enable-stdcall-fixup,--as-needed,-lssp" CACHE STRING "" FORCE) set(BUILD_TOOLS ON CACHE BOOL "" FORCE) set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer") diff --git a/doc/Makefile b/doc/Makefile index 18fba1bab4..59700f03aa 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -14,7 +14,6 @@ TXT2RST = $(VENV)/bin/txt2rst ANCHORCHECK = $(VENV)/bin/rst_anchor_check SPHINXCONFIG = $(BUILDDIR)/utils/sphinx-config MATHJAX = $(SPHINXCONFIG)/_static/mathjax -POLYFILL = $(SPHINXCONFIG)/_static/polyfill.js PYTHON = $(shell which python3) DOXYGEN = $(shell which doxygen) @@ -81,7 +80,7 @@ help: # ------------------------------------------ clean-all: clean - rm -rf $(BUILDDIR)/docenv $(MATHJAX) $(POLYFILL) $(BUILDDIR)/LAMMPS.mobi $(BUILDDIR)/LAMMPS.epub $(BUILDDIR)/Manual.pdf + rm -rf $(BUILDDIR)/docenv $(MATHJAX) $(BUILDDIR)/LAMMPS.mobi $(BUILDDIR)/LAMMPS.epub $(BUILDDIR)/Manual.pdf clean: clean-spelling rm -rf $(BUILDDIR)/html $(BUILDDIR)/epub $(BUILDDIR)/latex $(BUILDDIR)/doctrees $(BUILDDIR)/doxygen/xml $(BUILDDIR)/doxygen-warn.log $(BUILDDIR)/doxygen/Doxyfile $(SPHINXCONFIG)/conf.py @@ -95,7 +94,7 @@ $(SPHINXCONFIG)/conf.py: $(SPHINXCONFIG)/conf.py.in -e 's,@LAMMPS_PYTHON_DIR@,$(BUILDDIR)/../python,g' \ -e 's,@LAMMPS_DOC_DIR@,$(BUILDDIR),g' $< > $@ -html: xmlgen $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX) $(POLYFILL) +html: xmlgen $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX) @if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi @$(MAKE) $(MFLAGS) -C graphviz all @(\ @@ -237,13 +236,6 @@ $(VENV): $(MATHJAX): @git clone --depth 1 https://github.com/mathjax/MathJax.git $@ -# fall back to using wget and/or unencrypted download, if curl fails -$(POLYFILL): $(MATHJAX) - @curl -s -o $@ "https://polyfill.io/v3/polyfill.min.js?features=es6" > /dev/null 2>&1 || \ - curl -s -o $@ "http://polyfill.io/v3/polyfill.min.js?features=es6" > /dev/null 2>&1 || \ - wget -O $@ "https://polyfill.io/v3/polyfill.min.js?features=es6" > /dev/null 2>&1 || \ - wget -O $@ "http://polyfill.io/v3/polyfill.min.js?features=es6" > /dev/null 2>&1 - $(TXT2RST) $(ANCHORCHECK): $(VENV) @( \ . $(VENV)/bin/activate; \ diff --git a/doc/documentation_conventions.md b/doc/documentation_conventions.md index 40526d940d..c8e61e3706 100644 --- a/doc/documentation_conventions.md +++ b/doc/documentation_conventions.md @@ -41,11 +41,17 @@ The layout and formatting of added files should follow the example of the existing files. Since those are directly derived from their former .txt format versions and the manual has been maintained in that format for many years, there is a large degree of consistency -already, so comparision with similar files should give you a good +already, so comparison with similar files should give you a good idea what kind of information and sections are needed. ## Formatting conventions +For headlines we try to follow the conventions posted here: +https://documentation-style-guide-sphinx.readthedocs.io/en/latest/style-guide.html#headings +It seems to be sufficient to have this consistent only within +any single file and it is not (yet) enforced strictly, but making +this globally consistent makes it easier to move sections around. + Filenames, folders, paths, (shell) commands, definitions, makefile settings and similar should be formatted as "literals" with double backward quotes bracketing the item: \`\`path/to/some/file\`\` @@ -67,8 +73,19 @@ a `.. parsed-literal::` block can be used, which allows some formatting directives, which means that related characters need to be escaped with a preceding backslash: `\*`. +For more compact display of alternatives (e.g. compilation or +configuration directions for CMake versus GNU make) a `.. tabs::` +block can be used, followed by multiple `.. tab::` blocks, one +for each alternative. This is only used for HTML output. For other +outputs, the `.. tabs::` directive is transparently removed and +the individual `.. tab::` blocks will be replaced with an +`.. admonition::`` block. Thus in PDF and ePUB output those will +be realized as sequential and plain notes. + Special remarks can be highlighted with a `.. note::` block and strong warnings can be put into a `.. warning::` block. +For notes with a title, use `.. admonition:: title text` followed +by ` :class: note`. ## Required steps when adding a custom style to LAMMPS diff --git a/doc/doxygen/lammps-logo.png b/doc/doxygen/lammps-logo.png index 787d855a1c..127b791f5d 100644 Binary files a/doc/doxygen/lammps-logo.png and b/doc/doxygen/lammps-logo.png differ diff --git a/doc/graphviz/Makefile b/doc/graphviz/Makefile index a8c424c540..a3e0c94c63 100644 --- a/doc/graphviz/Makefile +++ b/doc/graphviz/Makefile @@ -17,7 +17,7 @@ clean: ifeq ($(HAS_DOT),YES) $(IMGDIR)/%.png: %.dot - dot -Tpng -o $@ $< + dot -Tpng -Kneato -o $@ $< endif ifeq ($(HAS_DOT),NO) diff --git a/doc/graphviz/lammps-classes.dot b/doc/graphviz/lammps-classes.dot index 408ab36f65..3c2d2f418d 100644 --- a/doc/graphviz/lammps-classes.dot +++ b/doc/graphviz/lammps-classes.dot @@ -1,7 +1,8 @@ // LAMMPS Class topology digraph lammps { - rankdir="LR" - La [shape=circle label="LAMMPS"] + overlap=false + splines=true + La [shape=circle label="LAMMPS" pos="0,0"] At [shape=box label="Atom" color=blue] Ci [shape=box label="CiteMe"] Co [shape=box label="Comm" color=blue] @@ -10,17 +11,14 @@ digraph lammps { Fo [shape=box label="Force" color=blue] Gr [shape=box label="Group" color=blue] In [shape=box label="Input" color=blue] - Ko [shape=box label="KokkosLMP"] - Ak [shape=box label="AtomKK" color=blue] - Mk [shape=box label="MemoryKK" color=blue] Me [shape=box label="Memory" color=blue] Mo [shape=box label="Modify" color=blue] Ne [shape=box label="Neighbor" color=blue] Ou [shape=box label="Output" color=blue] - Py [shape=box label="Python" color=blue] Up [shape=box label="Update" color=blue] Un [shape=box label="Universe" color=blue] Ti [shape=box label="Timer" color=blue] + Lt [label="Lattice"] Rg [label="Region" color=red] Rb [shape=box label="RegionBlock"] Rs [shape=box label="RegionSphere"] @@ -43,48 +41,70 @@ digraph lammps { Ff [label="FFT3d"] Re [label="Remap"] Gc [label="GridComm"] + Bn [label="Bonus"] Cb [shape=box label="CommBrick"] Ct [shape=box label="CommTiled"] Aa [shape=box label="AtomVecAtomic"] Am [shape=box label="AtomVecMolecular"] + Ae [shape=box label="AtomVecEllipsoid"] Lj [shape=box label="PairLJCut"] Lo [shape=box label="PairLJCutOMP"] Lg [shape=box label="PairLJCutGPU"] + Li [shape=box label="PairLJCutIntel"] + Lk [shape=box label="PairLJCutKokkos"] Te [shape=box label="PairTersoff"] Bh [shape=box label="BondHarmonic"] + Bp [shape=box label="BondHarmonicOMP"] Bf [shape=box label="BondFENE"] Fa [shape=box label="FixAveTime"] Fn [shape=box label="FixNVE"] Fh [shape=box label="FixNH"] Fp [shape=box label="FixNPT"] Ft [shape=box label="FixNVT"] + Ce [shape=box label="ComputeTemp"] + Ca [shape=box label="ComputeTempAtom"] + Cr [shape=box label="ComputeReduce"] + Cg [shape=box label="ComputeReduceRegion"] + Ck [shape=box label="ComputeTempKokkos"] Da [shape=box label="DumpAtom"] Dc [shape=box label="DumpCustom"] Dg [shape=box label="DumpCFG"] Ve [shape=box label="Verlet"] Rr [shape=box label="Respa"] - Po [shape=box label="PPPMOmp"] - La -> {At Ci Co Do Er Fo Gr In Ko Ak Mk Me Mo Ne Ou Py Ti Up Un} [penwidth=2] - Do -> {Rg} [penwidth=2] - Co -> {Cb Ct} [style=dashed penwidth=2] + Pt [shape=box label="PPPMTIP4P"] + Vs [shape=box label="VerletSplit"] + Ro [shape=box label="RespaOMP"] + Mc [shape=box label="MinCG"] + Mf [shape=box label="MinFire"] + La -> {At Ci Co Do Er Fo Gr In Me Mo Ne Ou Ti Up Un} [penwidth=2] + Do -> {Lt Rg} [penwidth=2] Rg -> {Rb Rs} [style=dashed penwidth=2] + Co -> {Cb Ct} [style=dashed penwidth=2] In -> Va [penwidth=2] Mo -> {Fi Cp} [penwidth=2] Fo -> {Pa Bo An Di Im Ks} [penwidth=2] Ks -> {Ew Pp} [style=dashed penwidth=2] Pp -> {Ff Re Gc} [penwidth=2] - Pp -> {Po} [style=dashed penwidth=2] + Pp -> {Pt} [style=dashed penwidth=2] Up -> {It Mi} [penwidth=2] It -> {Ve Rr} [style=dashed penwidth=2] Ou -> {Du Th} [penwidth=2] Du -> {Da Dc} [style=dashed penwidth=2] Dc -> {Dg} [style=dashed penwidth=2] At -> Av [penwidth=2] - Av -> {Aa Am} [style=dashed penwidth=2] + Av -> {Aa Am Ae} [style=dashed penwidth=2] + Ae -> Bn [penwidth=2] Pa -> {Lj Te} [style=dashed penwidth=2] - Lj -> {Lo Lg} [style=dashed penwidth=2] + Lj -> {Lo Lg Li Lk} [style=dashed penwidth=2] Bo -> {Bh Bf} [style=dashed penwidth=2] + Bh -> Bp [style=dashed penwidth=2] Fi -> {Fa Fn Fh} [style=dashed penwidth=2] Fh -> {Fp Ft} [style=dashed penwidth=2] + Cp -> {Ce Ca Cr} [style=dashed penwidth=2] + Ce -> Ck [style=dashed penwidth=2] + Cr -> Cg [style=dashed penwidth=2] + Ve -> Vs [style=dashed penwidth=2] + Rr -> Ro [style=dashed penwidth=2] + Mi -> {Mc Mf} [style=dashed penwidth=2] } diff --git a/doc/lammps.1 b/doc/lammps.1 index 970da8c313..9490b71155 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "9 October 2020" "2020-10-09" +.TH LAMMPS "29 October 2020" "2020-10-29" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Build.rst b/doc/src/Build.rst index 296793da79..6dee21206b 100644 --- a/doc/src/Build.rst +++ b/doc/src/Build.rst @@ -1,5 +1,5 @@ Build LAMMPS -************ +============ LAMMPS is built as a library and an executable from source code using either traditional makefiles for use with GNU make (which may require diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 12202ffcbc..8f40d3e5ba 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -299,10 +299,11 @@ LAMMPS. then you have either an unsupported (old) compiler or you have to turn on C++11 mode. The latter applies to GCC 4.8.x shipped - with RHEL 7.x and CentOS 7.x. For those compilers, you need to - add the ``-std=c++11`` flag. Otherwise, you would have to - install a newer compiler that supports C++11; either as a - binary package or through compiling from source. + with RHEL 7.x and CentOS 7.x or GCC 5.4.x shipped with Ubuntu16.04. + For those compilers, you need to add the ``-std=c++11`` flag. + If there is no compiler that supports this flag (or equivalent), + you would have to install a newer compiler that supports C++11; + either as a binary package or through compiling from source. If you build LAMMPS with any :doc:`Speed_packages` included, there may be specific compiler or linker flags that are either diff --git a/doc/src/Build_cmake.rst b/doc/src/Build_cmake.rst index 52a240176f..73268af0ce 100644 --- a/doc/src/Build_cmake.rst +++ b/doc/src/Build_cmake.rst @@ -1,5 +1,5 @@ Build LAMMPS with CMake -======================= +----------------------- This page describes how to use `CMake `_ in general to build LAMMPS. Details for specific compile time settings and options diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst index 129e256cfd..59e4e3235b 100644 --- a/doc/src/Build_manual.rst +++ b/doc/src/Build_manual.rst @@ -73,8 +73,8 @@ after the documentation folder is returned to a pristine state with For the documentation build a python virtual environment is set up in the folder ``doc/docenv`` and various python packages are installed into that virtual environment via the ``pip`` tool. For rendering embedded -LaTeX code also the `MathJax `_ and the -`Polyfill `_ JavaScript engines need to be downloaded. +LaTeX code also the `MathJax `_ JavaScript +engine needs to be downloaded. The actual translation is then done via ``make`` commands in the doc folder. The following ``make`` commands are available: diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index b171479a76..18d9ab5f19 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -158,6 +158,7 @@ one of them as a starting point and customize it to your needs. cmake -C ../cmake/presets/download.cmake [OPTIONS] ../cmake # enable packages which download sources or potential files cmake -C ../cmake/presets/nolib.cmake [OPTIONS] ../cmake # disable packages that do require extra libraries or tools cmake -C ../cmake/presets/clang.cmake [OPTIONS] ../cmake # change settings to use the Clang compilers by default + cmake -C ../cmake/presets/gcc.cmake [OPTIONS] ../cmake # change settings to use the GNU compilers by default cmake -C ../cmake/presets/intel.cmake [OPTIONS] ../cmake # change settings to use the Intel compilers by default cmake -C ../cmake/presets/all_on.cmake [OPTIONS] ../cmake # enable all packages cmake -C ../cmake/presets/all_off.cmake [OPTIONS] ../cmake # disable all packages @@ -166,9 +167,11 @@ one of them as a starting point and customize it to your needs. .. note:: Running cmake this way manipulates the CMake settings cache in your - current build directory. You can combine multiple presets and options + current build directory. You can combine multiple presets and options in a single cmake run, or change settings incrementally by running - cmake with new flags. + cmake with new flags. If you use a present for selecting a set of + compilers, it will reset all settings from previous CMake runs. + Example """"""" @@ -187,7 +190,7 @@ Example # to reset the package selection from above to the default of no packages # but leaving all other settings untouched. You can run: - cmake -C ../cmake/presets/no_all.cmake . + cmake -C ../cmake/presets/all_off.cmake . ---------- diff --git a/doc/src/Build_windows.rst b/doc/src/Build_windows.rst index 2df3fdd24e..3a56f29d09 100644 --- a/doc/src/Build_windows.rst +++ b/doc/src/Build_windows.rst @@ -1,5 +1,5 @@ Notes for building LAMMPS on Windows -==================================== +------------------------------------ * :ref:`General remarks ` * :ref:`Running Linux on Windows ` @@ -11,59 +11,58 @@ Notes for building LAMMPS on Windows .. _generic: General remarks ------------------------------ +^^^^^^^^^^^^^^^ LAMMPS is developed and tested primarily on Linux machines. The vast -majority of HPC clusters and supercomputers today runs on Linux as well. +majority of HPC clusters and supercomputers today run on Linux as well. While portability to other platforms is desired, it is not always achieved. -The LAMMPS developers strongly rely on LAMMPS users giving feedback and -providing assistance in resolving portability issues. This is particularly +The LAMMPS developers are dependent on LAMMPS users giving feedback and +providing assistance in resolving portability issues. This is particularly true for compiling LAMMPS on Windows, since this platform has significant -differences with some low-level functionality. +differences in some low-level functionality. .. _linux: Running Linux on Windows ------------------------------------- +^^^^^^^^^^^^^^^^^^^^^^^^ -So before trying to build LAMMPS on Windows, please consider if using -the pre-compiled Windows binary packages are sufficient for your needs -(as an aside, those packages themselves are build on a Linux machine -using cross-compilers). If it is necessary for you to compile LAMMPS -on a Windows machine (e.g. because it is your main desktop), please also -consider using a virtual machine software and compile and run LAMMPS in -a Linux virtual machine, or - if you have a recently updated Windows 10 +Before trying to build LAMMPS on Windows, please consider if the +pre-compiled Windows binary packages are sufficient for your needs. If +it is necessary for you to compile LAMMPS on a Windows machine +(e.g. because it is your main desktop), please also consider using a +virtual machine software and compile and run LAMMPS in a Linux virtual +machine, or - if you have a sufficiently up-to-date Windows 10 installation - consider using the Windows subsystem for Linux. This optional Windows feature allows you to run the bash shell from Ubuntu from within Windows and from there on, you can pretty much use that shell like you are running on an Ubuntu Linux machine (e.g. installing -software via apt-get and more). For more details on that, please -see :doc:`this tutorial `. +software via apt-get and more). For more details on that, please see +:doc:`this tutorial `. .. _gnu: Using a GNU GCC ported to Windows ------------------------------------------ +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -One option for compiling LAMMPS on Windows natively, that has been known +One option for compiling LAMMPS on Windows natively that has been known to work in the past is to install a bash shell, unix shell utilities, -perl, GNU make, and a GNU compiler ported to Windows. The Cygwin package -provides a unix/linux interface to low-level Windows functions, so LAMMPS -can be compiled on Windows. The necessary (minor) modifications to LAMMPS -are included, but may not always up-to-date for recently added functionality -and the corresponding new code. A machine makefile for using cygwin for -the old build system is provided. Using CMake for this mode of compilation -is untested and not likely to work. +perl, GNU make, and a GNU compiler ported to Windows. The Cygwin +package provides a unix/linux interface to low-level Windows functions, +so LAMMPS can be compiled on Windows. The necessary (minor) +modifications to LAMMPS are included, but may not always up-to-date for +recently added functionality and the corresponding new code. A machine +makefile for using cygwin for the old build system is provided. Using +CMake for this mode of compilation is untested and not likely to work. -When compiling for Windows do **not** set the -DLAMMPS_MEMALIGN define -in the LMP_INC makefile variable and add -lwsock32 -lpsapi to the linker -flags in LIB makefile variable. Try adding -static-libgcc or -static or -both to the linker flags when your resulting LAMMPS Windows executable -complains about missing .dll files. The CMake configuration should set -this up automatically, but is untested. +When compiling for Windows do **not** set the ``-DLAMMPS_MEMALIGN`` +define in the LMP_INC makefile variable and add ``-lwsock32 -lpsapi`` to +the linker flags in LIB makefile variable. Try adding ``-static-libgcc`` +or ``-static`` or both to the linker flags when your resulting LAMMPS +Windows executable complains about missing .dll files. The CMake +configuration should set this up automatically, but is untested. In case of problems, you are recommended to contact somebody with -experience in using cygwin. If you do come across portability problems +experience in using Cygwin. If you do come across portability problems requiring changes to the LAMMPS source code, or figure out corrections yourself, please report them on the lammps-users mailing list, or file them as an issue or pull request on the LAMMPS GitHub project. @@ -71,31 +70,23 @@ them as an issue or pull request on the LAMMPS GitHub project. .. _cross: Using a cross-compiler ----------------------------------- +^^^^^^^^^^^^^^^^^^^^^^ If you need to provide custom LAMMPS binaries for Windows, but do not -need to do the compilation on Windows, please consider using a Linux -to Windows cross-compiler. This is how currently the Windows binary -packages are created by the LAMMPS developers. Because of that, this is +need to do the compilation on Windows, please consider using a Linux to +Windows cross-compiler. This is how currently the Windows binary +packages are created by the LAMMPS developers. Because of that, this is probably the currently best tested and supported way to build LAMMPS -executables for Windows. There are makefiles provided for the -traditional build system, but CMake has also been successfully tested -using the mingw32-cmake and mingw64-cmake wrappers that are bundled -with the cross-compiler environment on Fedora machines. A CMake preset -selecting all packages compatible with this cross-compilation build -is provided. The GPU package can only be compiled with OpenCL support -and you need to download and install the pre-compiled -`OpenCL ICD loader library `_ -into your MinGW64 cross-compiler environment. With CMake this will be -done transparently. To compile with MPI support, a pre-compiled -library and the corresponding header files are required. There is -`one package for 32-bit Windows `_ -and `a second package for 64-bit Windows `_. -When building with CMake, the matching package will be downloaded -automatically, but MPI support has to be explicitly enabled with ``-DBUILD_MPI=on``. +executables for Windows. A CMake preset selecting all packages +compatible with this cross-compilation build is provided. The GPU +package can only be compiled with OpenCL support. To compile with MPI +support, a pre-compiled library and the corresponding header files are +required. When building with CMake the matching package will be +downloaded automatically, but MPI support has to be explicitly enabled +with ``-DBUILD_MPI=on``. Please keep in mind, though, that this only applies to **compiling** LAMMPS. -Whether the resulting binaries do work correctly is not tested by the +Whether the resulting binaries do work correctly is rarely tested by the LAMMPS developers. We instead rely on the feedback of the users of these pre-compiled LAMMPS packages for Windows. We will try to resolve issues to the best of our abilities if we become aware of them. However @@ -104,9 +95,10 @@ this is subject to time constraints and focus on HPC platforms. .. _native: Native Visual C++ support --------------------------------------- +^^^^^^^^^^^^^^^^^^^^^^^^^ Support for the Visual C++ compilers is currently not available. The CMake build system is capable of creating suitable a Visual Studio -style build environment, but the LAMMPS code itself is not fully ported -to support Visual C++. Volunteers to take on this task are welcome. +style build environment, but the LAMMPS source code itself is not +ported to fully support Visual C++. Volunteers to take on this task +are welcome. diff --git a/doc/src/Classes.rst b/doc/src/Classes.rst index 4b50eef7b2..6bcc30971b 100644 --- a/doc/src/Classes.rst +++ b/doc/src/Classes.rst @@ -1,5 +1,5 @@ -LAMMPS C++ base classes -======================= +C++ base classes +================ LAMMPS is designed to be used as a C++ class library where one can set up and drive a simulation through creating a class instance and then diff --git a/doc/src/Developer.rst b/doc/src/Developer.rst index cd031ad465..a6ae8aaeaf 100644 --- a/doc/src/Developer.rst +++ b/doc/src/Developer.rst @@ -1,5 +1,5 @@ -LAMMPS Developer Guide -********************** +Information for Developers +========================== This section describes the internal structure and basic algorithms of the LAMMPS code. This is a work in progress and additional @@ -13,5 +13,5 @@ of time and requests from the LAMMPS user community. Developer_org Developer_flow Developer_write - Developer_utils Classes + Developer_utils diff --git a/doc/src/Developer_flow.rst b/doc/src/Developer_flow.rst index 729044206e..d6f35a4b70 100644 --- a/doc/src/Developer_flow.rst +++ b/doc/src/Developer_flow.rst @@ -1,5 +1,5 @@ How a timestep works -==================== +-------------------- The first and most fundamental operation within LAMMPS to understand is how a timestep is structured. Timestepping is performed by calling diff --git a/doc/src/Developer_org.rst b/doc/src/Developer_org.rst index 84432f52cd..c234cd11cc 100644 --- a/doc/src/Developer_org.rst +++ b/doc/src/Developer_org.rst @@ -1,5 +1,5 @@ -LAMMPS source files -=================== +Source files +------------ The source files of the LAMMPS code are found in two directories of the distribution: ``src`` and ``lib``. @@ -46,8 +46,8 @@ class. They are discussed in the next section. A small number of C++ classes and utility functions are implemented with only a ``.h`` file. Examples are the Pointer class or the MathVec functions. -LAMMPS class topology -===================== +Class topology +-------------- Though LAMMPS has a lot of source files and classes, its class topology is relative flat, as outlined in the :ref:`class-topology` figure. Each @@ -78,7 +78,7 @@ in the figure for demonstration purposes. the core is the :cpp:class:`LAMMPS ` class, which holds pointers to class instances with specific purposes. Those may hold instances of other classes, sometimes directly, or only - temporarily, sometimes as derived classes or derived classes or + temporarily, sometimes as derived classes or derived classes of derived classes, which may also hold instances of other classes. The :cpp:class:`LAMMPS_NS::LAMMPS` class is the topmost class and diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst index 4e005fc134..bf1cca7413 100644 --- a/doc/src/Developer_utils.rst +++ b/doc/src/Developer_utils.rst @@ -1,6 +1,6 @@ -LAMMPS utility functions -======================== +Utility functions +----------------- The ``utils`` sub-namespace inside the ``LAMMPS_NS`` namespace provides a collection of convenience functions and utilities that perform common @@ -172,29 +172,8 @@ Customized standard functions --------------------------- -Communication buffer coding with *ubuf* -========================================= - -LAMMPS uses communication buffers where it collects data from various -class instances and then exchanges the data with neighboring sub-domains. -For simplicity those buffers are defined as ``double`` buffers and -used for doubles and integer numbers. This presents a unique problem -when 64-bit integers are used. While the storage needed for a ``double`` -is also 64-bit, it cannot be used by a simple assignment. To get around -that limitation, LAMMPS uses the :cpp:union:`ubuf ` -union. It is used in the various "pack" and "unpack" functions in the -LAMMPS classes to store and retrieve integers that may be 64-bit from -the communication buffers. - ---------------------------- - -.. doxygenunion:: LAMMPS_NS::ubuf - :project: progguide - ---------------------------- - Tokenizer classes -================= +----------------- The purpose of the tokenizer classes is to simplify the recurring task of breaking lines of text down into words and/or numbers. @@ -308,7 +287,7 @@ This code example should produce the following output: ---------- File reader classes -==================== +------------------- The purpose of the file reader classes is to simplify the recurring task of reading and parsing files. They can use the @@ -382,7 +361,7 @@ A file that would be parsed by the reader code fragment looks like this: ---------- Memory pool classes -=================== +------------------- The memory pool classes are used for cases where otherwise many small memory allocations would be needed and where the data would @@ -446,7 +425,7 @@ its size is registered later with :cpp:func:`vgot() ---------- Eigensolver functions -===================== +--------------------- The ``MathEigen`` sub-namespace of the ``LAMMPS_NS`` namespace contains functions and classes for eigensolvers. Currently only the @@ -482,3 +461,24 @@ Tohoku University (under MIT license) .. doxygenfunction:: MathEigen::jacobi3(double const mat[3][3], double *eval, double evec[3][3]) :project: progguide +--------------------------- + +Communication buffer coding with *ubuf* +--------------------------------------- + +LAMMPS uses communication buffers where it collects data from various +class instances and then exchanges the data with neighboring sub-domains. +For simplicity those buffers are defined as ``double`` buffers and +used for doubles and integer numbers. This presents a unique problem +when 64-bit integers are used. While the storage needed for a ``double`` +is also 64-bit, it cannot be used by a simple assignment. To get around +that limitation, LAMMPS uses the :cpp:union:`ubuf ` +union. It is used in the various "pack" and "unpack" functions in the +LAMMPS classes to store and retrieve integers that may be 64-bit from +the communication buffers. + +--------------------------- + +.. doxygenunion:: LAMMPS_NS::ubuf + :project: progguide + diff --git a/doc/src/Developer_write.rst b/doc/src/Developer_write.rst index 7765ed1262..5e0f9d12bb 100644 --- a/doc/src/Developer_write.rst +++ b/doc/src/Developer_write.rst @@ -1,5 +1,5 @@ -Writing LAMMPS styles -===================== +Writing new styles +------------------ The :doc:`Modify` section of the manual gives an overview of how LAMMPS can be extended by writing new classes that derive from existing diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index 6ad8d75941..fef2ec8def 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -19,10 +19,12 @@ for a simple program using the Fortran interface would be: mpifort -o testlib.x lammps.f90 testlib.f90 -L. -llammps Please note, that the MPI compiler wrapper is only required when the -calling the library from an MPI parallel code. Please also note the order -of the source files: the lammps.f90 file needs to be compiled first, -since it provides the ``LIBLAMMPS`` module that is imported by the -Fortran code using the interface. +calling the library from an MPI parallel code. Please also note the +order of the source files: the ``lammps.f90`` file needs to be compiled +first, since it provides the ``LIBLAMMPS`` module that is imported by +the Fortran code using the interface. A working example code can be +found together with equivalent examples in C and C++ in the +``examples/COUPLE/simple`` folder of the LAMMPS distribution. .. versionadded:: 9Oct2020 @@ -36,11 +38,11 @@ Fortran code using the interface. .. note:: - A contributed (and complete!) Fortran interface that is more - closely resembling the C-library interface is available + A contributed (and complete!) Fortran interface that more + closely resembles the C-library interface is available in the ``examples/COUPLE/fortran2`` folder. Please see the - ``README`` file in that folder for more information about that - Fortran interface and how to contact its author and maintainer. + ``README`` file in that folder for more information about it + and how to contact its author and maintainer. ---------- diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 30d71edd87..6d597f8a7f 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -401,11 +401,19 @@ It is also possible to do this incrementally. cmake -C ../cmake/presets/minimal.cmake ../cmake cmake -D PKG_MISC=on . -will achieve the same configuration like in the first example above. In -this scenario it is particularly convenient to do the second +will achieve the same final configuration as in the first example above. +In this scenario it is particularly convenient to do the second configuration step using either the text mode or graphical user interface (``ccmake`` or ``cmake-gui``). +.. note:: + + Using a preset to select a compiler package (``clang.cmake``, + ``gcc.cmake``, or ``intel.cmake``) are an exception to the option + of updating the configuration incrementally, as they will trigger + a reset of cached internal CMake settings and thus reset them to + their default values. + Compilation and build targets ----------------------------- diff --git a/doc/src/Howto_library.rst b/doc/src/Howto_library.rst index 36d6626c59..f63ea64a1b 100644 --- a/doc/src/Howto_library.rst +++ b/doc/src/Howto_library.rst @@ -32,6 +32,6 @@ concurrently), grab data from LAMMPS, change it, and send it back into LAMMPS. A detailed documentation of the available APIs and examples of how to -use them can be found in the :doc:`Programmer Documentation -` section of this manual. +use them can be found in the :ref:`Programmer Guide ` +section of this manual. diff --git a/doc/src/Install.rst b/doc/src/Install.rst index 29e19767b2..e0204c0bbd 100644 --- a/doc/src/Install.rst +++ b/doc/src/Install.rst @@ -1,5 +1,5 @@ Install LAMMPS -************** +============== You can download LAMMPS as an executable or as source code. diff --git a/doc/src/Install_conda.rst b/doc/src/Install_conda.rst index 80ec64272e..972c09d7d3 100644 --- a/doc/src/Install_conda.rst +++ b/doc/src/Install_conda.rst @@ -1,5 +1,5 @@ Download an executable for Linux or Mac via Conda -================================================= +------------------------------------------------- Binaries are available for MacOS or Linux via `Conda `_. diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst index c198970991..a84f31a80d 100644 --- a/doc/src/Install_git.rst +++ b/doc/src/Install_git.rst @@ -1,5 +1,5 @@ Download the LAMMPS source with git -=================================== +----------------------------------- All LAMMPS development is coordinated through the "LAMMPS GitHub site". If you clone the LAMMPS repository onto your local machine, it diff --git a/doc/src/Install_linux.rst b/doc/src/Install_linux.rst index 121869187a..bc44fe3b07 100644 --- a/doc/src/Install_linux.rst +++ b/doc/src/Install_linux.rst @@ -1,5 +1,5 @@ Download an executable for Linux -================================ +-------------------------------- Binaries are available for different versions of Linux: @@ -16,7 +16,7 @@ Binaries are available for different versions of Linux: .. _ubuntu: Pre-built Ubuntu Linux executables ------------------------------------------------ +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ A pre-built LAMMPS executable suitable for running on the latest Ubuntu Linux versions, can be downloaded as a Debian package. This @@ -108,7 +108,7 @@ Ubuntu package capability. .. _fedora: Pre-built Fedora Linux executables ------------------------------------------------ +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Pre-built LAMMPS packages for stable releases are available in the Fedora Linux distribution as of version 28. The packages @@ -162,7 +162,7 @@ Thanks to Christoph Junghans (LANL) for making LAMMPS available in Fedora. .. _epel: Pre-built EPEL Linux executable ------------------------------------------- +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Pre-built LAMMPS (and KIM) packages for stable releases are available in the `Extra Packages for Enterprise Linux (EPEL) repository `_ @@ -182,7 +182,7 @@ Thanks to Christoph Junghans (LANL) for making LAMMPS available in EPEL. .. _opensuse: Pre-built OpenSuse Linux executable --------------------------------------------------- +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ A pre-built LAMMPS package for stable releases is available in OpenSuse as of Leap 15.0. You can install the package with: @@ -217,7 +217,7 @@ Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse. .. _gentoo: Gentoo Linux executable ------------------------------------- +^^^^^^^^^^^^^^^^^^^^^^^ LAMMPS is part of Gentoo's main package tree and can be installed by typing: @@ -245,7 +245,7 @@ this Gentoo capability. .. _arch: Archlinux build-script ---------------------------------- +^^^^^^^^^^^^^^^^^^^^^^ LAMMPS is available via Arch's unofficial Arch User repository (AUR). There are three scripts available, named lammps, lammps-beta and lammps-git. diff --git a/doc/src/Install_mac.rst b/doc/src/Install_mac.rst index 642169ffe5..14aa8075ee 100644 --- a/doc/src/Install_mac.rst +++ b/doc/src/Install_mac.rst @@ -1,5 +1,5 @@ Download an executable for Mac -============================== +------------------------------ LAMMPS can be downloaded, built, and configured for OS X on a Mac with `Homebrew `_. (Alternatively, see the install instructions for diff --git a/doc/src/Install_patch.rst b/doc/src/Install_patch.rst index 3ccb9fef03..39e007bb67 100644 --- a/doc/src/Install_patch.rst +++ b/doc/src/Install_patch.rst @@ -1,5 +1,5 @@ Applying patches -================ +---------------- It is easy to stay current with the most recent LAMMPS patch releases if you use git to track the LAMMPS development. Instructions for diff --git a/doc/src/Install_tarball.rst b/doc/src/Install_tarball.rst index 896ce6a610..7c9e834104 100644 --- a/doc/src/Install_tarball.rst +++ b/doc/src/Install_tarball.rst @@ -1,5 +1,5 @@ Download source and documentation as a tarball -============================================== +---------------------------------------------- You can download a current LAMMPS tarball from the `download page `_ of the `LAMMPS website `_. diff --git a/doc/src/Install_windows.rst b/doc/src/Install_windows.rst index ac1e578241..56ca84f3ff 100644 --- a/doc/src/Install_windows.rst +++ b/doc/src/Install_windows.rst @@ -1,5 +1,5 @@ Download an executable for Windows -================================== +---------------------------------- Pre-compiled Windows installers which install LAMMPS executables on a Windows system can be downloaded from this site: diff --git a/doc/src/Intro.rst b/doc/src/Intro.rst index 53111f71c3..9caacaa941 100644 --- a/doc/src/Intro.rst +++ b/doc/src/Intro.rst @@ -1,5 +1,5 @@ Introduction -************ +============ These pages provide a brief introduction to LAMMPS. diff --git a/doc/src/Intro_authors.rst b/doc/src/Intro_authors.rst index fbf306a295..6d2b4b7ef2 100644 --- a/doc/src/Intro_authors.rst +++ b/doc/src/Intro_authors.rst @@ -1,5 +1,5 @@ Authors of LAMMPS -================= +----------------- The primary LAMMPS developers are at Sandia National Labs and Temple University: diff --git a/doc/src/Intro_citing.rst b/doc/src/Intro_citing.rst index aa27080a75..4346e00bc0 100644 --- a/doc/src/Intro_citing.rst +++ b/doc/src/Intro_citing.rst @@ -1,5 +1,5 @@ Citing LAMMPS -============= +------------- Core Algorithms ^^^^^^^^^^^^^^^ diff --git a/doc/src/Intro_features.rst b/doc/src/Intro_features.rst index acf27455cf..7898d5018b 100644 --- a/doc/src/Intro_features.rst +++ b/doc/src/Intro_features.rst @@ -1,5 +1,5 @@ LAMMPS features -=============== +--------------- LAMMPS is a classical molecular dynamics (MD) code with these general classes of functionality: @@ -21,7 +21,7 @@ classes of functionality: .. _general: General features ------------------------------- +^^^^^^^^^^^^^^^^ * runs on a single processor or in parallel * distributed-memory message-passing parallelism (MPI) @@ -41,9 +41,9 @@ General features .. _particle: Particle and model types ---------------------------------------- +^^^^^^^^^^^^^^^^^^^^^^^^ -(:doc:`atom style ` command) +(See :doc:`atom style ` command) * atoms * coarse-grained particles (e.g. bead-spring polymers) @@ -61,9 +61,9 @@ Particle and model types .. _ff: Interatomic potentials (force fields) ----------------------------------------------- +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -(:doc:`pair style `, :doc:`bond style `, +(See :doc:`pair style `, :doc:`bond style `, :doc:`angle style `, :doc:`dihedral style `, :doc:`improper style `, :doc:`kspace style ` commands) @@ -92,9 +92,9 @@ commands) .. _create: Atom creation --------------------------- +^^^^^^^^^^^^^ -(:doc:`read_data `, :doc:`lattice `, +(See :doc:`read_data `, :doc:`lattice `, :doc:`create_atoms `, :doc:`delete_atoms `, :doc:`displace_atoms `, :doc:`replicate ` commands) @@ -107,9 +107,9 @@ Atom creation .. _ensemble: Ensembles, constraints, and boundary conditions --------------------------------------------------------------- +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -(:doc:`fix ` command) +(See :doc:`fix ` command) * 2d or 3d systems * orthogonal or non-orthogonal (triclinic symmetry) simulation domains @@ -129,9 +129,9 @@ Ensembles, constraints, and boundary conditions .. _integrate: Integrators ---------------------------- +^^^^^^^^^^^ -(:doc:`run `, :doc:`run_style `, :doc:`minimize ` commands) +(See :doc:`run `, :doc:`run_style `, :doc:`minimize ` commands) * velocity-Verlet integrator * Brownian dynamics @@ -143,14 +143,14 @@ Integrators .. _diag: Diagnostics ----------------------- +^^^^^^^^^^^ * see various flavors of the :doc:`fix ` and :doc:`compute ` commands .. _output: Output -------------------- +^^^^^^ (:doc:`dump `, :doc:`restart ` commands) @@ -167,7 +167,7 @@ Output .. _replica1: Multi-replica models ------------------------------------ +^^^^^^^^^^^^^^^^^^^^ * :doc:`nudged elastic band ` * :doc:`parallel replica dynamics ` @@ -177,11 +177,11 @@ Multi-replica models .. _prepost: Pre- and post-processing --------------------------------------- +^^^^^^^^^^^^^^^^^^^^^^^^ * A handful of pre- and post-processing tools are packaged with LAMMPS, some of which can convert input and output files to/from formats used - by other codes; see the :doc:`Tools ` doc page. + by other codes; see the :doc:`Tools ` page. * Our group has also written and released a separate toolkit called `Pizza.py `_ which provides tools for doing setup, analysis, plotting, and visualization for LAMMPS simulations. Pizza.py is @@ -194,7 +194,7 @@ Pre- and post-processing .. _special: Specialized features ----------------------------------- +^^^^^^^^^^^^^^^^^^^^ LAMMPS can be built with optional packages which implement a variety of additional capabilities. See the :doc:`Optional Packages ` diff --git a/doc/src/Intro_nonfeatures.rst b/doc/src/Intro_nonfeatures.rst index a22a726bdc..767f8e1f61 100644 --- a/doc/src/Intro_nonfeatures.rst +++ b/doc/src/Intro_nonfeatures.rst @@ -1,5 +1,5 @@ LAMMPS non-features -=================== +------------------- LAMMPS is designed to be a fast, parallel engine for molecular dynamics (MD) simulations. It provides only a modest amount of diff --git a/doc/src/Intro_opensource.rst b/doc/src/Intro_opensource.rst index 2fd692c304..f9fe99e252 100644 --- a/doc/src/Intro_opensource.rst +++ b/doc/src/Intro_opensource.rst @@ -1,5 +1,5 @@ LAMMPS open-source license -========================== +-------------------------- LAMMPS is a freely-available open-source code, distributed under the terms of the `GNU Public License `_, which means you can use or diff --git a/doc/src/Intro_overview.rst b/doc/src/Intro_overview.rst index df6bfad33d..efaff8a914 100644 --- a/doc/src/Intro_overview.rst +++ b/doc/src/Intro_overview.rst @@ -1,5 +1,5 @@ Overview of LAMMPS -================== +------------------ LAMMPS is a classical molecular dynamics (MD) code that models ensembles of particles in a liquid, solid, or gaseous state. It can diff --git a/doc/src/Intro_website.rst b/doc/src/Intro_website.rst index 7abc78e7e4..201020a4f8 100644 --- a/doc/src/Intro_website.rst +++ b/doc/src/Intro_website.rst @@ -1,5 +1,5 @@ Additional website links -======================== +------------------------ The `LAMMPS website `_ has a variety of additional info about LAMMPS, beyond what is in this manual. Some other useful resources diff --git a/doc/src/JPG/lammps-classes.png b/doc/src/JPG/lammps-classes.png index 6d8a20aecd..e401328783 100644 Binary files a/doc/src/JPG/lammps-classes.png and b/doc/src/JPG/lammps-classes.png differ diff --git a/doc/src/Library_create.rst b/doc/src/Library_create.rst index 7303c499d1..350569e54e 100644 --- a/doc/src/Library_create.rst +++ b/doc/src/Library_create.rst @@ -9,7 +9,6 @@ This section documents the following functions: - :cpp:func:`lammps_close` - :cpp:func:`lammps_mpi_init` - :cpp:func:`lammps_mpi_finalize` -- :cpp:func:`lammps_free` -------------------- @@ -75,11 +74,6 @@ that may only be called once. See :cpp:func:`lammps_mpi_finalize` for an alternative to invoking ``MPI_Finalize()`` explicitly from the calling program. -The :cpp:func:`lammps_free` function is a clean-up -function to free memory that the library allocated previously -via other function calls. See below for notes in the descriptions -of the individual commands where such memory buffers were allocated. - ----------------------- .. doxygenfunction:: lammps_open @@ -109,8 +103,3 @@ of the individual commands where such memory buffers were allocated. .. doxygenfunction:: lammps_mpi_finalize :project: progguide - ------------------------ - -.. doxygenfunction:: lammps_free - :project: progguide diff --git a/doc/src/Library_utility.rst b/doc/src/Library_utility.rst index 2e81a785af..b2f3666f88 100644 --- a/doc/src/Library_utility.rst +++ b/doc/src/Library_utility.rst @@ -9,11 +9,18 @@ functions. They do not directly call the LAMMPS library. - :cpp:func:`lammps_set_fix_external_callback` - :cpp:func:`lammps_fix_external_set_energy_global` - :cpp:func:`lammps_fix_external_set_virial_global` +- :cpp:func:`lammps_free` - :cpp:func:`lammps_is_running` - :cpp:func:`lammps_force_timeout` - :cpp:func:`lammps_has_error` - :cpp:func:`lammps_get_last_error_message` +The :cpp:func:`lammps_free` function is a clean-up function to free +memory that the library had allocated previously via other function +calls. Look for notes in the descriptions of the individual commands +where such memory buffers were allocated that require the use of +:cpp:func:`lammps_free`. + ----------------------- .. doxygenfunction:: lammps_encode_image_flags @@ -41,6 +48,11 @@ functions. They do not directly call the LAMMPS library. ----------------------- +.. doxygenfunction:: lammps_free + :project: progguide + +----------------------- + .. doxygenfunction:: lammps_is_running :project: progguide diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 46eff9859c..9198f545bc 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -1,3 +1,4 @@ +###################################### LAMMPS version |version| Documentation ###################################### @@ -12,19 +13,26 @@ funding for LAMMPS has come from the US Department of Energy (DOE). LAMMPS is an open-source code, distributed freely under the terms of the GNU Public License (GPL). -The `LAMMPS website `_ has a variety of information about the code. -It includes links to an on-line version of this manual, a `mailing list `_ where users can post -questions, and a `GitHub site `_ where -all LAMMPS development is coordinated. +The `LAMMPS website `_ has a variety of information about the +code. It includes links to an on-line version of this manual, a +`mailing list `_ where users can +post questions, and a `GitHub site `_ +where all LAMMPS development is coordinated. ---------- -The content for this manual is part of the LAMMPS distribution. You can -build a local copy of the Manual as HTML pages or a PDF file, by -following the steps on the :doc:`Build_manual` page. The manual is -organized in two parts: -1) the :ref:`User documentation ` for how to install -and use LAMMPS and 2) the :ref:`Programmer documentation ` +The content for this manual is part of the LAMMPS distribution. The +online version always corresponds to the latest development version. +If needed, you can download or build a local copy of the manual as +HTML pages or a PDF file by following the steps on the +:doc:`Build_manual` page. If you have difficulties viewing the pages +please :ref:`see this note `. + +----------- + +The manual is organized in two parts: +1) the :ref:`User Guide ` for how to install +and use LAMMPS and 2) the :ref:`Programmer Guide ` for how to write programs using the LAMMPS library from different programming languages and how to modify and extend LAMMPS. @@ -38,14 +46,16 @@ programming languages and how to modify and extend LAMMPS. ---------- -User Documentation -****************** + +************ +User Guide +************ .. _user_documentation: .. toctree:: :maxdepth: 2 :numbered: 3 - :caption: User Documentation + :caption: User Guide :name: userdoc :includehidden: @@ -61,14 +71,16 @@ User Documentation Tools Errors -Programmer Documentation -************************ + +****************** +Programmer Guide +****************** .. _programmer_documentation: .. toctree:: :maxdepth: 2 :numbered: 3 - :caption: Programmer Documentation + :caption: Programmer Guide :name: progdoc :includehidden: @@ -93,6 +105,7 @@ Programmer Documentation fix_modify_atc_commands Bibliography +****************** Indices and tables ****************** @@ -100,3 +113,15 @@ Indices and tables * :ref:`genindex` * :ref:`search` + +.. _webbrowser: +.. admonition:: Web Browser Compatibility + + The HTML version of the manual makes use of advanced features present + int "modern" web browsers. This can lead to incompatibilities with older + web browsers (released more than 4 years ago) and specific vendor browsers + (e.g. Internet Explorer on Windows; Microsoft Edge works well though) + where parts of the pages are not rendered as expected (e.g. the layout is + broken or mathematical expressions not typeset). In that case we + recommend to install/use a different/newer web browser or use + the `PDF version of the manual `_. diff --git a/doc/src/Manual_version.rst b/doc/src/Manual_version.rst index 38c490f08b..5ad816b3ed 100644 --- a/doc/src/Manual_version.rst +++ b/doc/src/Manual_version.rst @@ -1,5 +1,5 @@ What does a LAMMPS version mean -=============================== +------------------------------- The LAMMPS "version" is the date when it was released, such as 1 May 2014. LAMMPS is updated continuously. Whenever we fix a bug or add a diff --git a/doc/src/Modify_bond.rst b/doc/src/Modify_bond.rst index c2d220767e..682237b8bd 100644 --- a/doc/src/Modify_bond.rst +++ b/doc/src/Modify_bond.rst @@ -13,24 +13,24 @@ Here is a brief description of common methods you define in your new derived class. See bond.h, angle.h, dihedral.h, and improper.h for details and specific additional methods. -+-----------------------+---------------------------------------------------------------------------+ -| init | check if all coefficients are set, calls *init_style* (optional) | -+-----------------------+---------------------------------------------------------------------------+ -| init_style | check if style specific conditions are met (optional) | -+-----------------------+---------------------------------------------------------------------------+ -| compute | compute the molecular interactions (required) | -+-----------------------+---------------------------------------------------------------------------+ -| settings | apply global settings for all types (optional) | -+-----------------------+---------------------------------------------------------------------------+ -| coeff | set coefficients for one type (required) | -+-----------------------+---------------------------------------------------------------------------+ -| equilibrium_distance | length of bond, used by SHAKE (required, bond only) | -+-----------------------+---------------------------------------------------------------------------+ -| equilibrium_angle | opening of angle, used by SHAKE (required, angle only) | -+-----------------------+---------------------------------------------------------------------------+ -| write & read_restart | writes/reads coeffs to restart files (required) | -+-----------------------+---------------------------------------------------------------------------+ -| single | force and energy of a single bond or angle (required, bond or angle only) | -+-----------------------+---------------------------------------------------------------------------+ -| memory_usage | tally memory allocated by the style (optional) | -+-----------------------+---------------------------------------------------------------------------+ ++-----------------------+---------------------------------------------------------------------------------------+ +| init | check if all coefficients are set, calls *init_style* (optional) | ++-----------------------+---------------------------------------------------------------------------------------+ +| init_style | check if style specific conditions are met (optional) | ++-----------------------+---------------------------------------------------------------------------------------+ +| compute | compute the molecular interactions (required) | ++-----------------------+---------------------------------------------------------------------------------------+ +| settings | apply global settings for all types (optional) | ++-----------------------+---------------------------------------------------------------------------------------+ +| coeff | set coefficients for one type (required) | ++-----------------------+---------------------------------------------------------------------------------------+ +| equilibrium_distance | length of bond, used by SHAKE (required, bond only) | ++-----------------------+---------------------------------------------------------------------------------------+ +| equilibrium_angle | opening of angle, used by SHAKE (required, angle only) | ++-----------------------+---------------------------------------------------------------------------------------+ +| write & read_restart | writes/reads coeffs to restart files (required) | ++-----------------------+---------------------------------------------------------------------------------------+ +| single | force (bond only) and energy of a single bond or angle (required, bond or angle only) | ++-----------------------+---------------------------------------------------------------------------------------+ +| memory_usage | tally memory allocated by the style (optional) | ++-----------------------+---------------------------------------------------------------------------------------+ diff --git a/doc/src/Modify_compute.rst b/doc/src/Modify_compute.rst index 8fad775b3a..e910d6f8e2 100644 --- a/doc/src/Modify_compute.rst +++ b/doc/src/Modify_compute.rst @@ -53,5 +53,5 @@ in two stages: the callback function is registered with the pair style and then called from the Pair::ev_tally() function, which is called for each pair after force and energy has been computed for this pair. Then the tallied values are retrieved with the standard compute_scalar or -compute_vector or compute_peratom methods. The USER-TALLY package -provides *examples*\ _compute_tally.html for utilizing this mechanism. +compute_vector or compute_peratom methods. The :doc:`compute styles in the USER-TALLY package ` +provide *examples* for utilizing this mechanism. diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 1beeeff5b4..74214e2e0e 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -10,10 +10,10 @@ scripts, and pictures/movies (if available) that illustrate use of the package. The majority of packages can be included in a LAMMPS build with a -single setting (-D PGK_NAME for CMake) or command ("make yes-name" for -make). See the :doc:`Build package ` doc page for more -info. A few packages may require additional steps; this is indicated -in the descriptions below. The :doc:`Build extras ` doc +single setting (``-D PGK_=on`` for CMake) or command +(``make yes-`` for make). See the :doc:`Build package ` +page for more info. A few packages may require additional steps; +this is indicated in the descriptions below. The :doc:`Build extras ` page gives those details. .. note:: @@ -143,7 +143,7 @@ BODY package Body-style particles with internal structure. Computes, time-integration fixes, pair styles, as well as the body styles -themselves. See the :doc:`Howto body ` doc page for an +themselves. See the :doc:`Howto body ` page for an overview. **Supporting info:** @@ -225,7 +225,7 @@ available on your system. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -249,7 +249,7 @@ CORESHELL package Compute and pair styles that implement the adiabatic core/shell model for polarizability. The pair styles augment Born, Buckingham, and Lennard-Jones styles with core/shell capabilities. The :doc:`compute temp/cs ` command calculates the temperature of a -system with core/shell particles. See the :doc:`Howto coreshell ` doc page for an overview of how to use +system with core/shell particles. See the :doc:`Howto coreshell ` page for an overview of how to use this package. **Author:** Hendrik Heenen (Technical U of Munich). @@ -312,7 +312,7 @@ Kuznetsov, Vladimir Stegailov, and Vsevolod Nikolskiy (HSE University). **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -410,7 +410,7 @@ Ryan Elliott. **Install:** This package has :ref:`specific installation instructions ` on the -:doc:`Build extras ` doc page. +:doc:`Build extras ` page. **Supporting info:** @@ -434,7 +434,7 @@ Dozens of atom, pair, bond, angle, dihedral, improper, fix, compute styles adapted to compile using the Kokkos library which can convert them to OpenMP or CUDA code so that they run efficiently on multicore CPUs, KNLs, or GPUs. All the styles have a "kk" as a suffix in their -style name. The :doc:`KOKKOS package ` doc page gives +style name. The :doc:`KOKKOS package ` page gives details of what hardware and software is required on your system, and how to build and use this package. Its styles can be invoked at run time via the "-sf kk" or "-suffix kk" :doc:`command-line switches `. Also see the :ref:`GPU `, :ref:`OPT `, @@ -457,7 +457,7 @@ lib/kokkos. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -494,7 +494,7 @@ interactions. These include Ewald, particle-particle particle-mesh Building with this package requires a 1d FFT library be present on your system for use by the PPPM solvers. This can be the KISS FFT library provided with LAMMPS, third party libraries like FFTW, or a -vendor-supplied FFT library. See the :doc:`Build settings ` doc page for details on how to select +vendor-supplied FFT library. See the :doc:`Build settings ` page for details on how to select different FFT options for your LAMPMS build. **Supporting info:** @@ -535,7 +535,7 @@ Cawkwell, Anders Niklasson, and Christian Negre. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -609,7 +609,7 @@ another application. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -753,7 +753,7 @@ University of Chicago. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -774,7 +774,7 @@ OPT package A handful of pair styles which are optimized for improved CPU performance on single or multiple cores. These include EAM, LJ, CHARMM, and Morse potentials. The styles have an "opt" suffix in -their style name. The :doc:`OPT package ` doc page gives +their style name. The :doc:`OPT package ` page gives details of how to build and use this package. Its styles can be invoked at run time via the "-sf opt" or "-suffix opt" :doc:`command-line switches `. See also the :ref:`KOKKOS `, :ref:`USER-INTEL `, and :ref:`USER-OMP ` packages, which @@ -785,7 +785,7 @@ and Vincent Natoli (Stone Ridge Technology). **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -846,7 +846,7 @@ connections at hinge points. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -867,8 +867,8 @@ PYTHON package A :doc:`python ` command which allow you to execute Python code from a LAMMPS input script. The code can be in a separate file or -embedded in the input script itself. See the :doc:`Python call ` doc page for an overview of using Python from -LAMMPS in this manner and all the :doc:`Python ` doc pages +embedded in the input script itself. See the :doc:`Python call ` page for an overview of using Python from +LAMMPS in this manner and all the :doc:`Python ` manual pages for other ways to use LAMMPS and Python together. .. note:: @@ -880,7 +880,7 @@ for other ways to use LAMMPS and Python together. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -919,7 +919,7 @@ REPLICA package **Contents:** A collection of multi-replica methods which can be used when running -multiple LAMMPS simulations (replicas). See the :doc:`Howto replica ` doc page for an overview of how to run +multiple LAMMPS simulations (replicas). See the :doc:`Howto replica ` page for an overview of how to run multi-replica simulations in LAMMPS. Methods in the package include nudged elastic band (NEB), parallel replica dynamics (PRD), temperature accelerated dynamics (TAD), parallel tempering, and a @@ -1093,7 +1093,7 @@ and LBNL. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -1121,7 +1121,7 @@ commands to write and read data using the ADIOS library. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -1150,7 +1150,7 @@ atomic information to continuum fields. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -1178,7 +1178,7 @@ model. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -1297,7 +1297,7 @@ the NAMD MD code, but with portability in mind. Axel Kohlmeyer **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -1330,7 +1330,7 @@ Tribello. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -1412,7 +1412,7 @@ USER-DRUDE package **Contents:** Fixes, pair styles, and a compute to simulate thermalized Drude -oscillators as a model of polarization. See the :doc:`Howto drude ` and :doc:`Howto drude2 ` doc pages +oscillators as a model of polarization. See the :doc:`Howto drude ` and :doc:`Howto drude2 ` pages for an overview of how to use the package. There are auxiliary tools for using this package in tools/drude. @@ -1522,7 +1522,7 @@ H5MD format. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -1563,7 +1563,7 @@ supported, performance will be sub-optimal. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -1650,7 +1650,7 @@ src/USER-MISC/README file. * src/USER-MISC: filenames -> commands * src/USER-MISC/README -* one doc page per individual command listed in src/USER-MISC/README +* one page per individual command listed in src/USER-MISC/README * examples/USER/misc ---------- @@ -1856,7 +1856,7 @@ at **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -1896,7 +1896,7 @@ tools: **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -1943,7 +1943,7 @@ install/un-install the package and build LAMMPS in the usual manner: **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -2043,7 +2043,7 @@ changes to LAMMPS itself. **Install:** This package has :ref:`specific installation instructions ` -on the :doc:`Build extras ` doc page. +on the :doc:`Build extras ` page. **Supporting info:** @@ -2104,7 +2104,7 @@ on your system. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -2194,7 +2194,7 @@ the Forschungszentrum Juelich. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -2260,7 +2260,7 @@ Dynamics, Ernst Mach Institute, Germany). **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** @@ -2399,7 +2399,7 @@ system. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` doc page. +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. **Supporting info:** diff --git a/doc/src/Python_atoms.rst b/doc/src/Python_atoms.rst new file mode 100644 index 0000000000..92b9677d16 --- /dev/null +++ b/doc/src/Python_atoms.rst @@ -0,0 +1,81 @@ +Per-atom properties +=================== + +Similar to what is described in :doc:`Library_atoms`, the instances of +:py:class:`lammps `, :py:class:`PyLammps `, or +:py:class:`IPyLammps ` can be used to extract atom quantities +and modify some of them. The main difference between the interfaces is how the information +is exposed. + +While the :py:class:`lammps ` is just a thin layer that wraps C API calls, +:py:class:`PyLammps ` and :py:class:`IPyLammps ` expose +information as objects and properties. + +In some cases the data returned is a direct reference to the original data +inside LAMMPS cast to ``ctypes`` pointers. Where possible, the wrappers will +determine the ``ctypes`` data type and cast pointers accordingly. If +``numpy`` is installed arrays can also be extracted as numpy arrays, which +will access the C arrays directly and have the correct dimensions to protect +against invalid accesses. + +.. warning:: + + When accessing per-atom data, + please note that this data is the per-processor local data and indexed + accordingly. These arrays can change sizes and order at every neighbor list + rebuild and atom sort event as atoms are migrating between sub-domains. + +.. tabs:: + + .. tab:: lammps API + + .. code-block:: python + + from lammps import lammps + + lmp = lammps() + lmp.file("in.sysinit") + + nlocal = lmp.extract_global("nlocal") + x = lmp.extract_atom("x") + + for i in range(nlocal): + print("(x,y,z) = (", x[i][0], x[i][1], x[i][2], ")") + + lmp.close() + + **Methods**: + + * :py:meth:`extract_atom() `: extract a per-atom quantity + + **Numpy Methods**: + + * :py:meth:`numpy.extract_atom() `: extract a per-atom quantity as numpy array + + .. tab:: PyLammps/IPyLammps API + + All atoms in the current simulation can be accessed by using the :py:attr:`PyLammps.atoms ` property. + Each element of this list is a :py:class:`Atom ` or :py:class:`Atom2D ` object. The attributes of + these objects provide access to their data (id, type, position, velocity, force, etc.): + + .. code-block:: Python + + # access first atom + L.atoms[0].id + L.atoms[0].type + + # access second atom + L.atoms[1].position + L.atoms[1].velocity + L.atoms[1].force + + Some attributes can be changed: + + .. code-block:: Python + + # set position in 2D simulation + L.atoms[0].position = (1.0, 0.0) + + # set position in 3D simulation + L.atoms[0].position = (1.0, 0.0, 1.0) + diff --git a/doc/src/Python_call.rst b/doc/src/Python_call.rst index 3b8b33b341..3a09678539 100644 --- a/doc/src/Python_call.rst +++ b/doc/src/Python_call.rst @@ -1,5 +1,5 @@ -Calling Python from a LAMMPS input script -***************************************** +Calling Python from LAMMPS +************************** LAMMPS has several commands which can be used to invoke Python code directly from an input script: diff --git a/doc/src/Python_config.rst b/doc/src/Python_config.rst index bb44ae5630..2803b041c5 100644 --- a/doc/src/Python_config.rst +++ b/doc/src/Python_config.rst @@ -1,5 +1,5 @@ -Retrieving LAMMPS configuration information -******************************************* +Configuration information +========================= The following methods can be used to query the LAMMPS library about compile time settings and included packages and styles. diff --git a/doc/src/Python_create.rst b/doc/src/Python_create.rst new file mode 100644 index 0000000000..00b1c08814 --- /dev/null +++ b/doc/src/Python_create.rst @@ -0,0 +1,148 @@ +.. _mpi4py_url: https://mpi4py.readthedocs.io/ + +.. _python_create_lammps: + +Creating or deleting a LAMMPS object +==================================== + +With the Python interface the creation of a :cpp:class:`LAMMPS +` instance is included in the constructors for the +:py:class:`lammps `, :py:class:`PyLammps `, +and :py:class:`IPyLammps ` classes. +Internally it will call either :cpp:func:`lammps_open` or :cpp:func:`lammps_open_no_mpi` from the C +library API to create the class instance. + +All arguments are optional. The *name* argument allows loading a +LAMMPS shared library that is named ``liblammps_machine.so`` instead of +the default name of ``liblammps.so``. In most cases the latter will be +installed or used. The *ptr* argument is for use of the +:py:mod:`lammps` module from inside a LAMMPS instance, e.g. with the +:doc:`python ` command, where a pointer to the already existing +:cpp:class:`LAMMPS ` class instance can be passed +to the Python class and used instead of creating a new instance. The +*comm* argument may be used in combination with the `mpi4py `_ +module to pass an MPI communicator to LAMMPS and thus it is possible +to run the Python module like the library interface on a subset of the +MPI ranks after splitting the communicator. + + +Here are simple examples using all three Python interfaces: + +.. tabs:: + + .. tab:: lammps API + + .. code-block:: python + + from lammps import lammps + + # NOTE: argv[0] is set by the lammps class constructor + args = ["-log", "none"] + + # create LAMMPS instance + lmp = lammps(cmdargs=args) + + # get and print numerical version code + print("LAMMPS Version: ", lmp.version()) + + # explicitly close and delete LAMMPS instance (optional) + lmp.close() + + .. tab:: PyLammps API + + The :py:class:`PyLammps ` class is a wrapper around the + :py:class:`lammps ` class and all of its lower level functions. + By default, it will create a new instance of :py:class:`lammps ` passing + along all arguments to the constructor of :py:class:`lammps `. + + .. code-block:: python + + from lammps import PyLammps + + # NOTE: argv[0] is set by the lammps class constructor + args = ["-log", "none"] + + # create LAMMPS instance + L = PyLammps(cmdargs=args) + + # get and print numerical version code + print("LAMMPS Version: ", L.version()) + + # explicitly close and delete LAMMPS instance (optional) + L.close() + + :py:class:`PyLammps ` objects can also be created on top of an existing + :py:class:`lammps ` object: + + .. code-block:: Python + + from lammps import lammps, PyLammps + ... + # create LAMMPS instance + lmp = lammps(cmdargs=args) + + # create PyLammps instance using previously created LAMMPS instance + L = PyLammps(ptr=lmp) + + This is useful if you have to create the :py:class:`lammps ` + instance is a specific way, but want to take advantage of the + :py:class:`PyLammps ` interface. + + .. tab:: IPyLammps API + + The :py:class:`IPyLammps ` class is an extension of the + :py:class:`PyLammps ` class. It has the same construction behavior. By + default, it will create a new instance of :py:class:`lammps` passing + along all arguments to the constructor of :py:class:`lammps`. + + .. code-block:: python + + from lammps import IPyLammps + + # NOTE: argv[0] is set by the lammps class constructor + args = ["-log", "none"] + + # create LAMMPS instance + L = IPyLammps(cmdargs=args) + + # get and print numerical version code + print("LAMMPS Version: ", L.version()) + + # explicitly close and delete LAMMPS instance (optional) + L.close() + + You can also initialize IPyLammps on top of an existing :py:class:`lammps` or :py:class:`PyLammps` object: + + .. code-block:: Python + + from lammps import lammps, IPyLammps + ... + # create LAMMPS instance + lmp = lammps(cmdargs=args) + + # create PyLammps instance using previously created LAMMPS instance + L = PyLammps(ptr=lmp) + + This is useful if you have to create the :py:class:`lammps ` + instance is a specific way, but want to take advantage of the + :py:class:`IPyLammps ` interface. + +In all of the above cases, same as with the :ref:`C library API `, this will use the +``MPI_COMM_WORLD`` communicator for the MPI library that LAMMPS was +compiled with. + +The :py:func:`lmp.close() ` call is +optional since the LAMMPS class instance will also be deleted +automatically during the :py:class:`lammps ` class +destructor. + +Note that you can create multiple LAMMPS objects in your Python +script, and coordinate and run multiple simulations, e.g. + +.. code-block:: Python + + from lammps import lammps + lmp1 = lammps() + lmp2 = lammps() + lmp1.file("in.file1") + lmp2.file("in.file2") diff --git a/doc/src/Python_error.rst b/doc/src/Python_error.rst index f57ec06576..744a8dd3de 100644 --- a/doc/src/Python_error.rst +++ b/doc/src/Python_error.rst @@ -1,4 +1,4 @@ -LAMMPS error handling in Python +Handling LAMMPS errors ******************************* Compiling the shared library with :ref:`C++ exception support ` provides a better error diff --git a/doc/src/Python_examples.rst b/doc/src/Python_examples.rst index c63691a004..7466b52ba9 100644 --- a/doc/src/Python_examples.rst +++ b/doc/src/Python_examples.rst @@ -1,54 +1,50 @@ -Example Python scripts that use LAMMPS -====================================== +Example Python scripts +====================== -The python/examples directory has Python scripts which show how Python +The ``python/examples`` directory has Python scripts which show how Python can run LAMMPS, grab data, change it, and put it back into LAMMPS. -These are the Python scripts included as demos in the python/examples +These are the Python scripts included as demos in the ``python/examples`` directory of the LAMMPS distribution, to illustrate the kinds of things that are possible when Python wraps LAMMPS. If you create your own scripts, send them to us and we can include them in the LAMMPS distribution. -+----------------------------------------------------------------+--------------------------------------------------+ -| trivial.py | read/run a LAMMPS input script through Python | -+----------------------------------------------------------------+--------------------------------------------------+ -| demo.py | invoke various LAMMPS library interface routines | -+----------------------------------------------------------------+--------------------------------------------------+ -| simple.py | run in parallel | -+----------------------------------------------------------------+--------------------------------------------------+ -| similar to examples/COUPLE/simple/simple.cpp | split.py | -+----------------------------------------------------------------+--------------------------------------------------+ -| same as simple.py but running in parallel on a subset of procs | gui.py | -+----------------------------------------------------------------+--------------------------------------------------+ -| GUI go/stop/temperature-slider to control LAMMPS | plot.py | -+----------------------------------------------------------------+--------------------------------------------------+ -| real-time temperature plot with GnuPlot via Pizza.py | viz_tool.py | -+----------------------------------------------------------------+--------------------------------------------------+ -| real-time viz via some viz package | vizplotgui_tool.py | -+----------------------------------------------------------------+--------------------------------------------------+ -| combination of viz_tool.py and plot.py and gui.py | | -+----------------------------------------------------------------+--------------------------------------------------+ ++------------------------+--------------------------------------------------------------------+ +| ``trivial.py`` | read/run a LAMMPS input script through Python | ++------------------------+--------------------------------------------------------------------+ +| ``demo.py`` | invoke various LAMMPS library interface routines | ++------------------------+--------------------------------------------------------------------+ +| ``simple.py`` | run in parallel, similar to ``examples/COUPLE/simple/simple.cpp`` | ++------------------------+--------------------------------------------------------------------+ +| ``split.py`` | same as ``simple.py`` but running in parallel on a subset of procs | ++------------------------+--------------------------------------------------------------------+ +| ``gui.py`` | GUI go/stop/temperature-slider to control LAMMPS | ++------------------------+--------------------------------------------------------------------+ +| ``plot.py`` | real-time temperature plot with GnuPlot via Pizza.py | ++------------------------+--------------------------------------------------------------------+ +| ``viz_TOOL.py`` | real-time viz via some viz package | ++------------------------+--------------------------------------------------------------------+ +| ``vizplotgui_TOOL.py`` | combination of ``viz_TOOL.py`` and ``plot.py`` and ``gui.py`` | ++------------------------+--------------------------------------------------------------------+ ----------- - -For the viz_tool.py and vizplotgui_tool.py commands, replace "tool" -with "gl" or "atomeye" or "pymol" or "vmd", depending on what +For the ``viz_TOOL.py`` and ``vizplotgui_TOOL.py`` commands, replace ``TOOL`` +with ``gl`` or ``atomeye`` or ``pymol`` or ``vmd``, depending on what visualization package you have installed. Note that for GL, you need to be able to run the Pizza.py GL tool, -which is included in the pizza sub-directory. See the `Pizza.py doc pages `_ for more info: +which is included in the pizza sub-directory. See the Pizza.py doc pages for more info: + +* `https://pizza.sandia.gov `_ .. _pizza: https://pizza.sandia.gov Note that for AtomEye, you need version 3, and there is a line in the scripts that specifies the path and name of the executable. See the -AtomEye WWW pages `here `_ or `here `_ for more details: +AtomEye web pages for more details: -.. parsed-literal:: - - http://li.mit.edu/Archive/Graphics/A/ - http://li.mit.edu/Archive/Graphics/A3/A3.html +* `http://li.mit.edu/Archive/Graphics/A/ `_ +* `http://li.mit.edu/Archive/Graphics/A3/A3.html `_ .. _atomeye: http://li.mit.edu/Archive/Graphics/A/ @@ -59,13 +55,10 @@ capability needed by these Python scripts. Note that for PyMol, you need to have built and installed the open-source version of PyMol in your Python, so that you can import it -from a Python script. See the PyMol WWW pages `here `_ or -`here `_ for more details: +from a Python script. See the PyMol web pages for more details: -.. parsed-literal:: - - https://www.pymol.org - https://github.com/schrodinger/pymol-open-source + * `https://www.pymol.org `_ + * `https://github.com/schrodinger/pymol-open-source `_ .. _pymolhome: https://www.pymol.org @@ -74,15 +67,15 @@ from a Python script. See the PyMol WWW pages `here `_ or The latter link is to the open-source version. Note that for VMD, you need a fairly current version (1.8.7 works for -me) and there are some lines in the pizza/vmd.py script for 4 PIZZA +me) and there are some lines in the ``pizza/vmd.py`` script for 4 PIZZA variables that have to match the VMD installation on your system. ---------- -See the python/README file for instructions on how to run them and the +See the ``python/README`` file for instructions on how to run them and the source code for individual scripts for comments about what they do. -Here are screenshots of the vizplotgui_tool.py script in action for +Here are screenshots of the ``vizplotgui_tool.py`` script in action for different visualization package options: .. |pyex1| image:: img/screenshot_gl.jpg diff --git a/doc/src/Python_execute.rst b/doc/src/Python_execute.rst new file mode 100644 index 0000000000..59faa34438 --- /dev/null +++ b/doc/src/Python_execute.rst @@ -0,0 +1,127 @@ +Executing commands +================== + +Once an instance of the :py:class:`lammps `, +:py:class:`PyLammps `, or +:py:class:`IPyLammps ` class is created, there are +multiple ways to "feed" it commands. In a way that is not very different from +running a LAMMPS input script, except that Python has many more facilities +for structured programming than the LAMMPS input script syntax. Furthermore +it is possible to "compute" what the next LAMMPS command should be. + +.. tabs:: + + .. tab:: lammps API + + Same as in the equivalent + :doc:`C library functions `, commands can be read from a file, a + single string, a list of strings and a block of commands in a single + multi-line string. They are processed under the same boundary conditions + as the C library counterparts. The example below demonstrates the use + of :py:func:`lammps.file()`, :py:func:`lammps.command()`, + :py:func:`lammps.commands_list()`, and :py:func:`lammps.commands_string()`: + + .. code-block:: python + + from lammps import lammps + lmp = lammps() + + # read commands from file 'in.melt' + lmp.file('in.melt') + + # issue a single command + lmp.command('variable zpos index 1.0') + + # create 10 groups with 10 atoms each + cmds = ["group g{} id {}:{}".format(i,10*i+1,10*(i+1)) for i in range(10)] + lmp.commands_list(cmds) + + # run commands from a multi-line string + block = """ + clear + region box block 0 2 0 2 0 2 + create_box 1 box + create_atoms 1 single 1.0 1.0 ${zpos} + """ + lmp.commands_string(block) + + .. tab:: PyLammps/IPyLammps API + + Unlike the lammps API, the PyLammps/IPyLammps APIs allow running LAMMPS + commands by calling equivalent member functions of :py:class:`PyLammps ` + and :py:class:`IPyLammps ` instances. + + For instance, the following LAMMPS command + + .. code-block:: LAMMPS + + region box block 0 10 0 5 -0.5 0.5 + + can be executed using with the lammps API with the following Python code if ``lmp`` is an + instance of :py:class:`lammps `: + + .. code-block:: Python + + from lammps import lammps + + lmp = lammps() + lmp.command("region box block 0 10 0 5 -0.5 0.5") + + With the PyLammps interface, any LAMMPS command can be split up into arbitrary parts. + These parts are then passed to a member function with the name of the :doc:`command `. + For the :doc:`region ` command that means the :code:`region()` method can be called. + The arguments of the command can be passed as one string, or + individually. + + .. code-block:: Python + + from lammps import PyLammps + + L = PyLammps() + + # pass command parameters as one string + L.region("box block 0 10 0 5 -0.5 0.5") + + # OR pass them individually + L.region("box block", 0, 10, 0, 5, -0.5, 0.5) + + In the latter example, all parameters except the first are Python floating-point literals. The + member function takes the entire parameter list and transparently merges it to a single command + string. + + The benefit of this approach is avoiding redundant command calls and easier + parameterization. In the lammps API parameterization needed to be done + manually by creating formatted command strings. + + .. code-block:: Python + + lmp.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi)) + + In contrast, methods of PyLammps accept parameters directly and will convert + them automatically to a final command string. + + .. code-block:: Python + + L.region("box block", xlo, xhi, ylo, yhi, zlo, zhi) + + Using these facilities, the example shown for the lammps API can be rewritten as follows: + + .. code-block:: python + + from lammps import PyLammps + L = PyLammps() + + # read commands from file 'in.melt' + L.file('in.melt') + + # issue a single command + L.variable('zpos', 'index', 1.0) + + # create 10 groups with 10 atoms each + for i in range(10): + L.group(f"g{i}", "id", f"{10*i+1}:{10*(i+1)}") + + L.clear() + L.region("box block", 0, 2, 0, 2, 0, 2) + L.create_box(1, "box") + L.create_atoms(1, "single", 1.0, 1.0, "${zpos}") diff --git a/doc/src/Python_ext.rst b/doc/src/Python_ext.rst index 40f6e10609..6b6d1ab715 100644 --- a/doc/src/Python_ext.rst +++ b/doc/src/Python_ext.rst @@ -1,16 +1,20 @@ -Extending the library and Python interface +Extending the Python interface ****************************************** -As noted above, these Python class methods correspond one-to-one with -the functions in the LAMMPS library interface in ``src/library.cpp`` and -``library.h``. This means you can extend the Python wrapper via the -following steps: +As noted previously, most of the :py:class:`lammps ` +Python class methods correspond one-to-one with the functions in the +LAMMPS library interface in ``src/library.cpp`` and ``library.h``. +This means you can extend the Python wrapper by following these steps: * Add a new interface function to ``src/library.cpp`` and ``src/library.h``. * Rebuild LAMMPS as a shared library. * Add a wrapper method to ``python/lammps.py`` for this interface function. +* Define the corresponding ``argtypes`` list and ``restype`` + in the ``lammps.__init__()`` function. +* Re-install the shared library and the python module, if needed * You should now be able to invoke the new interface function from a Python script. + diff --git a/doc/src/Python_head.rst b/doc/src/Python_head.rst index 99d005dd97..09071171ad 100644 --- a/doc/src/Python_head.rst +++ b/doc/src/Python_head.rst @@ -10,14 +10,11 @@ together. Python_overview Python_install Python_run - Python_usage - Python_call - Python_config - Python_neighbor Python_module + Python_ext + Python_call Python_examples Python_error - Python_ext Python_trouble If you are not familiar with `Python `_, it is a diff --git a/doc/src/Python_launch.rst b/doc/src/Python_launch.rst new file mode 100644 index 0000000000..500a107977 --- /dev/null +++ b/doc/src/Python_launch.rst @@ -0,0 +1,108 @@ +Running LAMMPS and Python in serial +----------------------------------- + +To run a LAMMPS in serial, type these lines into Python +interactively from the ``bench`` directory: + +.. code-block:: python + + >>> from lammps import lammps + >>> lmp = lammps() + >>> lmp.file("in.lj") + +Or put the same lines in the file ``test.py`` and run it as + +.. code-block:: bash + + $ python3 test.py + +Either way, you should see the results of running the ``in.lj`` benchmark +on a single processor appear on the screen, the same as if you had +typed something like: + +.. code-block:: bash + + lmp_serial -in in.lj + +Running LAMMPS and Python in parallel with MPI +---------------------------------------------- + +To run LAMMPS in parallel, assuming you have installed the +`mpi4py `_ package as discussed +:ref:`python_install_mpi4py`, create a ``test.py`` file containing these lines: + +.. code-block:: python + + from mpi4py import MPI + from lammps import lammps + lmp = lammps() + lmp.file("in.lj") + me = MPI.COMM_WORLD.Get_rank() + nprocs = MPI.COMM_WORLD.Get_size() + print("Proc %d out of %d procs has" % (me,nprocs),lmp) + MPI.Finalize() + +You can run the script in parallel as: + +.. code-block:: bash + + $ mpirun -np 4 python3 test.py + +and you should see the same output as if you had typed + +.. code-block:: bash + + $ mpirun -np 4 lmp_mpi -in in.lj + +Note that without the mpi4py specific lines from ``test.py`` + +.. code-block:: Python + + from lammps import lammps + lmp = lammps() + lmp.file("in.lj") + +running the script with ``mpirun`` on :math:`P` processors would lead to +:math:`P` independent simulations to run parallel, each with a single +processor. Therefore, if you use the mpi4py lines and you see multiple LAMMPS +single processor outputs, mpi4py is not working correctly. + +Also note that once you import the mpi4py module, mpi4py initializes MPI +for you, and you can use MPI calls directly in your Python script, as +described in the mpi4py documentation. The last line of your Python +script should be ``MPI.finalize()``, to insure MPI is shut down +correctly. + + +Running Python scripts +---------------------- + +Note that any Python script (not just for LAMMPS) can be invoked in +one of several ways: + +.. code-block:: bash + + $ python script.py + $ python -i script.py + $ ./script.py + +The last command requires that the first line of the script be +something like this: + +.. code-block:: bash + + #!/usr/bin/python + #!/usr/bin/python -i + +where the path points to where you have Python installed, and that you +have made the script file executable: + +.. code-block:: bash + + $ chmod +x script.py + +Without the ``-i`` flag, Python will exit when the script finishes. +With the ``-i`` flag, you will be left in the Python interpreter when +the script finishes, so you can type subsequent commands. As +mentioned above, you can only run Python interactively when running +Python on a single processor, not in parallel. diff --git a/doc/src/Python_neighbor.rst b/doc/src/Python_neighbor.rst index 2e8f84050c..80651b608f 100644 --- a/doc/src/Python_neighbor.rst +++ b/doc/src/Python_neighbor.rst @@ -1,5 +1,5 @@ -Accessing LAMMPS Neighbor lists -******************************* +Neighbor list access +==================== **Methods:** diff --git a/doc/src/Python_objects.rst b/doc/src/Python_objects.rst new file mode 100644 index 0000000000..ec29863d38 --- /dev/null +++ b/doc/src/Python_objects.rst @@ -0,0 +1,98 @@ +Compute, fixes, variables +************************* + +This section documents accessing or modifying data from objects like +computes, fixes, or variables in LAMMPS using the :py:mod:`lammps` module. + +.. tabs:: + + .. tab:: lammps API + + For :py:meth:`lammps.extract_compute() ` and + :py:meth:`lammps.extract_fix() `, the global, per-atom, + or local data calculated by the compute or fix can be accessed. What is returned + depends on whether the compute or fix calculates a scalar or vector or array. + For a scalar, a single double value is returned. If the compute or fix calculates + a vector or array, a pointer to the internal LAMMPS data is returned, which you can + use via normal Python subscripting. + + The one exception is that for a fix that calculates a + global vector or array, a single double value from the vector or array + is returned, indexed by I (vector) or I and J (array). I,J are + zero-based indices. + See the :doc:`Howto output ` doc page for a discussion of + global, per-atom, and local data, and of scalar, vector, and array + data types. See the doc pages for individual :doc:`computes ` + and :doc:`fixes ` for a description of what they calculate and + store. + + For :py:meth:`lammps.extract_variable() `, + an :doc:`equal-style or atom-style variable ` is evaluated and + its result returned. + + For equal-style variables a single ``c_double`` value is returned and the + group argument is ignored. For atom-style variables, a vector of + ``c_double`` is returned, one value per atom, which you can use via normal + Python subscripting. The values will be zero for atoms not in the + specified group. + + :py:meth:`lammps.numpy.extract_compute() `, + :py:meth:`lammps.numpy.extract_fix() `, and + :py:meth:`lammps.numpy.extract_variable() ` are + equivalent NumPy implementations that return NumPy arrays instead of ``ctypes`` pointers. + + The :py:meth:`lammps.set_variable() ` method sets an + existing string-style variable to a new string value, so that subsequent LAMMPS + commands can access the variable. + + **Methods**: + + * :py:meth:`lammps.extract_compute() `: extract value(s) from a compute + * :py:meth:`lammps.extract_fix() `: extract value(s) from a fix + * :py:meth:`lammps.extract_variable() `: extract value(s) from a variable + * :py:meth:`lammps.set_variable() `: set existing named string-style variable to value + + **NumPy Methods**: + + * :py:meth:`lammps.numpy.extract_compute() `: extract value(s) from a compute, return arrays as numpy arrays + * :py:meth:`lammps.numpy.extract_fix() `: extract value(s) from a fix, return arrays as numpy arrays + * :py:meth:`lammps.numpy.extract_variable() `: extract value(s) from a variable, return arrays as numpy arrays + + + .. tab:: PyLammps/IPyLammps API + + PyLammps and IPyLammps classes currently do not add any additional ways of + retrieving information out of computes and fixes. This information can still be accessed by using the lammps API: + + .. code-block:: python + + L.lmp.extract_compute(...) + L.lmp.extract_fix(...) + # OR + L.lmp.numpy.extract_compute(...) + L.lmp.numpy.extract_fix(...) + + LAMMPS variables can be both defined and accessed via the :py:class:`PyLammps ` interface. + + To define a variable you can use the :doc:`variable ` command: + + .. code-block:: Python + + L.variable("a index 2") + + A dictionary of all variables is returned by the :py:attr:`PyLammps.variables ` property: + + you can access an individual variable by retrieving a variable object from the + ``L.variables`` dictionary by name + + .. code-block:: Python + + a = L.variables['a'] + + The variable value can then be easily read and written by accessing the value + property of this object. + + .. code-block:: Python + + print(a.value) + a.value = 4 diff --git a/doc/src/Python_overview.rst b/doc/src/Python_overview.rst index 67262692a6..a90ea171d5 100644 --- a/doc/src/Python_overview.rst +++ b/doc/src/Python_overview.rst @@ -41,14 +41,14 @@ Below is an example output for Python version 3.8.5. >>> -.. warning:: Python 2 support is deprecated +.. warning:: - While the LAMMPS Python module was originally developed to support - both, Python 2 and 3, any new code is only tested with Python 3. - Please note that Python 2 is no longer maintained as of `January 1, - 2020 `_. Therefore, we - highly recommend using Python version 3.6 or later. Compatibility to - Python 2 will be removed eventually. + The options described in this section of the manual for using Python with + LAMMPS currently support either Python 2 or 3. Specifically version 2.7 or + later and 3.6 or later. Since the Python community no longer maintains Python + 2 (see `this notice `_), we + recommend use of Python 3 with LAMMPS. While Python 2 code should continue to + work, that is not something we can guarantee long-term. --------- diff --git a/doc/src/Python_properties.rst b/doc/src/Python_properties.rst new file mode 100644 index 0000000000..02af03bbb8 --- /dev/null +++ b/doc/src/Python_properties.rst @@ -0,0 +1,132 @@ +System properties +================= + +Similar to what is described in :doc:`Library_properties`, the instances of +:py:class:`lammps `, :py:class:`PyLammps `, or +:py:class:`IPyLammps ` can be used to extract different kinds +of information about the active LAMMPS instance and also to modify some of it. The +main difference between the interfaces is how the information is exposed. + +While the :py:class:`lammps ` is just a thin layer that wraps C API calls, +:py:class:`PyLammps ` and :py:class:`IPyLammps ` expose +information as objects and properties. + +In some cases the data returned is a direct reference to the original data +inside LAMMPS cast to ``ctypes`` pointers. Where possible, the wrappers will +determine the ``ctypes`` data type and cast pointers accordingly. If +``numpy`` is installed arrays can also be extracted as numpy arrays, which +will access the C arrays directly and have the correct dimensions to protect +against invalid accesses. + +.. warning:: + + When accessing per-atom data, + please note that this data is the per-processor local data and indexed + accordingly. These arrays can change sizes and order at every neighbor list + rebuild and atom sort event as atoms are migrating between sub-domains. + +.. tabs:: + + .. tab:: lammps API + + .. code-block:: python + + from lammps import lammps + + lmp = lammps() + lmp.file("in.sysinit") + + natoms = lmp.get_natoms() + print(f"running simulation with {natoms} atoms") + + lmp.command("run 1000 post no"); + + for i in range(10): + lmp.command("run 100 pre no post no") + pe = lmp.get_thermo("pe") + ke = lmp.get_thermo("ke") + print(f"PE = {pe}\nKE = {ke}") + + lmp.close() + + **Methods**: + + * :py:meth:`version() `: return the numerical version id, e.g. LAMMPS 2 Sep 2015 -> 20150902 + * :py:meth:`get_thermo() `: return current value of a thermo keyword + * :py:meth:`get_natoms() `: total # of atoms as int + * :py:meth:`reset_box() `: reset the simulation box size + * :py:meth:`extract_setting() `: return a global setting + * :py:meth:`extract_global() `: extract a global quantity + * :py:meth:`extract_box() `: extract box info + * :py:meth:`create_atoms() `: create N atoms with IDs, types, x, v, and image flags + + .. tab:: PyLammps/IPyLammps API + + In addition to the functions provided by :py:class:`lammps `, :py:class:`PyLammps ` objects + have several properties which allow you to query the system state: + + L.system + Is a dictionary describing the system such as the bounding box or number of atoms + + L.system.xlo, L.system.xhi + bounding box limits along x-axis + + L.system.ylo, L.system.yhi + bounding box limits along y-axis + + L.system.zlo, L.system.zhi + bounding box limits along z-axis + + L.communication + configuration of communication subsystem, such as the number of threads or processors + + L.communication.nthreads + number of threads used by each LAMMPS process + + L.communication.nprocs + number of MPI processes used by LAMMPS + + L.fixes + List of fixes in the current system + + L.computes + List of active computes in the current system + + L.dump + List of active dumps in the current system + + L.groups + List of groups present in the current system + + **Retrieving the value of an arbitrary LAMMPS expressions** + + LAMMPS expressions can be immediately evaluated by using the ``eval`` method. The + passed string parameter can be any expression containing global :doc:`thermo` values, + variables, compute or fix data (see :doc:`Howto_output`): + + + .. code-block:: Python + + result = L.eval("ke") # kinetic energy + result = L.eval("pe") # potential energy + + result = L.eval("v_t/2.0") + + **Example** + + .. code-block:: python + + from lammps import PyLammps + + L = PyLammps() + L.file("in.sysinit") + + print(f"running simulation with {L.system.natoms} atoms") + + L.run(1000, "post no"); + + for i in range(10): + L.run(100, "pre no post no") + pe = L.eval("pe") + ke = L.eval("ke") + print(f"PE = {pe}\nKE = {ke}") diff --git a/doc/src/Python_run.rst b/doc/src/Python_run.rst index 077945d8a9..2bdc39f58a 100644 --- a/doc/src/Python_run.rst +++ b/doc/src/Python_run.rst @@ -1,110 +1,29 @@ Run LAMMPS from Python ====================== -Running LAMMPS and Python in serial: -------------------------------------- +After compiling the LAMMPS shared library and making it ready to use, +you can now write and run Python scripts that import the LAMMPS Python +module and launch LAMMPS simulations through Python scripts. +The following pages take you through the various steps necessary, +what functionality is available and give some examples how to use it. -To run a LAMMPS in serial, type these lines into Python -interactively from the ``bench`` directory: +------ -.. code-block:: python +.. toctree:: + :maxdepth: 1 - >>> from lammps import lammps - >>> lmp = lammps() - >>> lmp.file("in.lj") + Python_launch -Or put the same lines in the file ``test.py`` and run it as +------ -.. code-block:: bash +.. toctree:: + :maxdepth: 1 - $ python3 test.py - -Either way, you should see the results of running the ``in.lj`` benchmark -on a single processor appear on the screen, the same as if you had -typed something like: - -.. code-block:: bash - - lmp_serial -in in.lj - -Running LAMMPS and Python in parallel with MPI ----------------------------------------------- - -To run LAMMPS in parallel, assuming you have installed the -`mpi4py `_ package as discussed -:ref:`python_install_mpi4py`, create a ``test.py`` file containing these lines: - -.. code-block:: python - - from mpi4py import MPI - from lammps import lammps - lmp = lammps() - lmp.file("in.lj") - me = MPI.COMM_WORLD.Get_rank() - nprocs = MPI.COMM_WORLD.Get_size() - print("Proc %d out of %d procs has" % (me,nprocs),lmp) - MPI.Finalize() - -You can run the script in parallel as: - -.. code-block:: bash - - $ mpirun -np 4 python3 test.py - -and you should see the same output as if you had typed - -.. code-block:: bash - - $ mpirun -np 4 lmp_mpi -in in.lj - -Note that without the mpi4py specific lines from ``test.py`` - -.. code-block:: - - from lammps import lammps - lmp = lammps() - lmp.file("in.lj") - -running the script with ``mpirun`` on :math:`P` processors would lead to -:math:`P` independent simulations to run parallel, each with a single -processor. Therefore, if you use the mpi4py lines and you see multiple LAMMPS -single processor outputs, mpi4py is not working correctly. - -Also note that once you import the mpi4py module, mpi4py initializes MPI -for you, and you can use MPI calls directly in your Python script, as -described in the mpi4py documentation. The last line of your Python -script should be ``MPI.finalize()``, to insure MPI is shut down -correctly. - -Running Python scripts ----------------------- - -Note that any Python script (not just for LAMMPS) can be invoked in -one of several ways: - -.. code-block:: bash - - $ python script.py - $ python -i script.py - $ ./script.py - -The last command requires that the first line of the script be -something like this: - -.. code-block:: bash - - #!/usr/bin/python - #!/usr/bin/python -i - -where the path points to where you have Python installed, and that you -have made the script file executable: - -.. code-block:: bash - - $ chmod +x script.py - -Without the ``-i`` flag, Python will exit when the script finishes. -With the ``-i`` flag, you will be left in the Python interpreter when -the script finishes, so you can type subsequent commands. As -mentioned above, you can only run Python interactively when running -Python on a single processor, not in parallel. + Python_create + Python_execute + Python_properties + Python_atoms + Python_objects + Python_scatter + Python_neighbor + Python_config diff --git a/doc/src/Python_scatter.rst b/doc/src/Python_scatter.rst new file mode 100644 index 0000000000..113b98d354 --- /dev/null +++ b/doc/src/Python_scatter.rst @@ -0,0 +1,61 @@ +Scatter/gather operations +========================= + +.. code-block:: Python + + data = lmp.gather_atoms(name,type,count) # return per-atom property of all atoms gathered into data, ordered by atom ID + # name = "x", "charge", "type", etc + data = lmp.gather_atoms_concat(name,type,count) # ditto, but concatenated atom values from each proc (unordered) + data = lmp.gather_atoms_subset(name,type,count,ndata,ids) # ditto, but for subset of Ndata atoms with IDs + + lmp.scatter_atoms(name,type,count,data) # scatter per-atom property to all atoms from data, ordered by atom ID + # name = "x", "charge", "type", etc + # count = # of per-atom values, 1 or 3, etc + + lmp.scatter_atoms_subset(name,type,count,ndata,ids,data) # ditto, but for subset of Ndata atoms with IDs + + +The gather methods collect peratom info of the requested type (atom +coords, atom types, forces, etc) from all processors, and returns the +same vector of values to each calling processor. The scatter +functions do the inverse. They distribute a vector of peratom values, +passed by all calling processors, to individual atoms, which may be +owned by different processors. + +Note that the data returned by the gather methods, +e.g. gather_atoms("x"), is different from the data structure returned +by extract_atom("x") in four ways. (1) Gather_atoms() returns a +vector which you index as x[i]; extract_atom() returns an array +which you index as x[i][j]. (2) Gather_atoms() orders the atoms +by atom ID while extract_atom() does not. (3) Gather_atoms() returns +a list of all atoms in the simulation; extract_atoms() returns just +the atoms local to each processor. (4) Finally, the gather_atoms() +data structure is a copy of the atom coords stored internally in +LAMMPS, whereas extract_atom() returns an array that effectively +points directly to the internal data. This means you can change +values inside LAMMPS from Python by assigning a new values to the +extract_atom() array. To do this with the gather_atoms() vector, you +need to change values in the vector, then invoke the scatter_atoms() +method. + +For the scatter methods, the array of coordinates passed to must be a +ctypes vector of ints or doubles, allocated and initialized something +like this: + +.. code-block:: Python + + from ctypes import c_double + natoms = lmp.get_natoms() + n3 = 3*natoms + x = (n3*c_double)() + x[0] = x coord of atom with ID 1 + x[1] = y coord of atom with ID 1 + x[2] = z coord of atom with ID 1 + x[3] = x coord of atom with ID 2 + ... + x[n3-1] = z coord of atom with ID natoms + lmp.scatter_atoms("x",1,3,x) + +Alternatively, you can just change values in the vector returned by +the gather methods, since they are also ctypes vectors. + diff --git a/doc/src/Python_usage.rst b/doc/src/Python_usage.rst deleted file mode 100644 index 777f226e68..0000000000 --- a/doc/src/Python_usage.rst +++ /dev/null @@ -1,569 +0,0 @@ -.. _mpi4py_url: https://mpi4py.readthedocs.io/ - -.. _python_create_lammps: - -Creating or deleting a LAMMPS object -************************************ - -With the Python interface the creation of a :cpp:class:`LAMMPS -` instance is included in the constructors for the -:py:class:`lammps `, :py:class:`PyLammps `, -and :py:class:`IPyLammps ` classes. -Internally it will call either :cpp:func:`lammps_open` or :cpp:func:`lammps_open_no_mpi` from the C -library API to create the class instance. - -All arguments are optional. The *name* argument allows loading a -LAMMPS shared library that is named ``liblammps_machine.so`` instead of -the default name of ``liblammps.so``. In most cases the latter will be -installed or used. The *ptr* argument is for use of the -:py:mod:`lammps` module from inside a LAMMPS instance, e.g. with the -:doc:`python ` command, where a pointer to the already existing -:cpp:class:`LAMMPS ` class instance can be passed -to the Python class and used instead of creating a new instance. The -*comm* argument may be used in combination with the `mpi4py `_ -module to pass an MPI communicator to LAMMPS and thus it is possible -to run the Python module like the library interface on a subset of the -MPI ranks after splitting the communicator. - - -Here are simple examples using all three Python interfaces: - -.. tabs:: - - .. tab:: lammps API - - .. code-block:: python - - from lammps import lammps - - # NOTE: argv[0] is set by the lammps class constructor - args = ["-log", "none"] - - # create LAMMPS instance - lmp = lammps(cmdargs=args) - - # get and print numerical version code - print("LAMMPS Version: ", lmp.version()) - - # explicitly close and delete LAMMPS instance (optional) - lmp.close() - - .. tab:: PyLammps API - - The :py:class:`PyLammps ` class is a wrapper around the - :py:class:`lammps ` class and all of its lower level functions. - By default, it will create a new instance of :py:class:`lammps ` passing - along all arguments to the constructor of :py:class:`lammps `. - - .. code-block:: python - - from lammps import PyLammps - - # NOTE: argv[0] is set by the lammps class constructor - args = ["-log", "none"] - - # create LAMMPS instance - L = PyLammps(cmdargs=args) - - # get and print numerical version code - print("LAMMPS Version: ", L.version()) - - # explicitly close and delete LAMMPS instance (optional) - L.close() - - :py:class:`PyLammps ` objects can also be created on top of an existing - :py:class:`lammps ` object: - - .. code-block:: Python - - from lammps import lammps, PyLammps - ... - # create LAMMPS instance - lmp = lammps(cmdargs=args) - - # create PyLammps instance using previously created LAMMPS instance - L = PyLammps(ptr=lmp) - - This is useful if you have to create the :py:class:`lammps ` - instance is a specific way, but want to take advantage of the - :py:class:`PyLammps ` interface. - - .. tab:: IPyLammps API - - The :py:class:`IPyLammps ` class is an extension of the - :py:class:`PyLammps ` class. It has the same construction behavior. By - default, it will create a new instance of :py:class:`lammps` passing - along all arguments to the constructor of :py:class:`lammps`. - - .. code-block:: python - - from lammps import IPyLammps - - # NOTE: argv[0] is set by the lammps class constructor - args = ["-log", "none"] - - # create LAMMPS instance - L = IPyLammps(cmdargs=args) - - # get and print numerical version code - print("LAMMPS Version: ", L.version()) - - # explicitly close and delete LAMMPS instance (optional) - L.close() - - You can also initialize IPyLammps on top of an existing :py:class:`lammps` or :py:class:`PyLammps` object: - - .. code-block:: Python - - from lammps import lammps, IPyLammps - ... - # create LAMMPS instance - lmp = lammps(cmdargs=args) - - # create PyLammps instance using previously created LAMMPS instance - L = PyLammps(ptr=lmp) - - This is useful if you have to create the :py:class:`lammps ` - instance is a specific way, but want to take advantage of the - :py:class:`IPyLammps ` interface. - -In all of the above cases, same as with the :ref:`C library API `, this will use the -``MPI_COMM_WORLD`` communicator for the MPI library that LAMMPS was -compiled with. - -The :py:func:`lmp.close() ` call is -optional since the LAMMPS class instance will also be deleted -automatically during the :py:class:`lammps ` class -destructor. - -Note that you can create multiple LAMMPS objects in your Python -script, and coordinate and run multiple simulations, e.g. - -.. code-block:: Python - - from lammps import lammps - lmp1 = lammps() - lmp2 = lammps() - lmp1.file("in.file1") - lmp2.file("in.file2") - -Executing LAMMPS commands -************************* - -Once an instance of the :py:class:`lammps `, -:py:class:`PyLammps `, or -:py:class:`IPyLammps ` class is created, there are -multiple ways to "feed" it commands. In a way that is not very different from -running a LAMMPS input script, except that Python has many more facilities -for structured programming than the LAMMPS input script syntax. Furthermore -it is possible to "compute" what the next LAMMPS command should be. - -.. tabs:: - - .. tab:: lammps API - - Same as in the equivalent - :doc:`C library functions `, commands can be read from a file, a - single string, a list of strings and a block of commands in a single - multi-line string. They are processed under the same boundary conditions - as the C library counterparts. The example below demonstrates the use - of :py:func:`lammps.file()`, :py:func:`lammps.command()`, - :py:func:`lammps.commands_list()`, and :py:func:`lammps.commands_string()`: - - .. code-block:: python - - from lammps import lammps - lmp = lammps() - - # read commands from file 'in.melt' - lmp.file('in.melt') - - # issue a single command - lmp.command('variable zpos index 1.0') - - # create 10 groups with 10 atoms each - cmds = ["group g{} id {}:{}".format(i,10*i+1,10*(i+1)) for i in range(10)] - lmp.commands_list(cmds) - - # run commands from a multi-line string - block = """ - clear - region box block 0 2 0 2 0 2 - create_box 1 box - create_atoms 1 single 1.0 1.0 ${zpos} - """ - lmp.commands_string(block) - - .. tab:: PyLammps/IPyLammps API - - Unlike the lammps API, the PyLammps/IPyLammps APIs allow running LAMMPS - commands by calling equivalent member functions of :py:class:`PyLammps ` - and :py:class:`IPyLammps ` instances. - - For instance, the following LAMMPS command - - .. code-block:: LAMMPS - - region box block 0 10 0 5 -0.5 0.5 - - can be executed using with the lammps AI with the following Python code if *L* is an - instance of :py:class:`lammps `: - - .. code-block:: Python - - L.command("region box block 0 10 0 5 -0.5 0.5") - - With the PyLammps interface, any LAMMPS command can be split up into arbitrary parts. - These parts are then passed to a member function with the name of the command. - For the ``region`` command that means the :code:`region()` method can be called. - The arguments of the command can be passed as one string, or - individually. - - .. code-block:: Python - - L.region("box block", 0, 10, 0, 5, -0.5, 0.5) - - In this example all parameters except the first are Python floating-point literals. The - PyLammps interface takes the entire parameter list and transparently - merges it to a single command string. - - The benefit of this approach is avoiding redundant command calls and easier - parameterization. In the original interface parameterization this needed to be done - manually by creating formatted strings. - - .. code-block:: Python - - L.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi)) - - In contrast, methods of PyLammps accept parameters directly and will convert - them automatically to a final command string. - - .. code-block:: Python - - L.region("box block", xlo, xhi, ylo, yhi, zlo, zhi) - - Using these facilities, the example shown for the lammps API can be rewritten as follows: - - .. code-block:: python - - from lammps import PyLammps - L = PyLammps() - - # read commands from file 'in.melt' - L.file('in.melt') - - # issue a single command - L.variable('zpos', 'index', 1.0) - - # create 10 groups with 10 atoms each - for i in range(10): - L.group(f"g{i}", "id", f"{10*i+1}:{10*(i+1)}") - - L.clear() - L.region("box block", 0, 2, 0, 2, 0, 2) - L.create_box(1, "box") - L.create_atoms(1, "single", 1.0, 1.0, "${zpos}") - - -Retrieving or setting LAMMPS system properties -********************************************** - -Similar to what is described in :doc:`Library_properties`, the instances of -:py:class:`lammps `, :py:class:`PyLammps `, or -:py:class:`IPyLammps ` can be used to extract different kinds -of information about the active LAMMPS instance and also to modify some of it. The -main difference between the interfaces is how the information is exposed. - -While the :py:class:`lammps ` is just a thin layer that wraps C API calls, -:py:class:`PyLammps ` and :py:class:`IPyLammps ` expose -information as objects and properties. - -In some cases the data returned is a direct reference to the original data -inside LAMMPS cast to ``ctypes`` pointers. Where possible, the wrappers will -determine the ``ctypes`` data type and cast pointers accordingly. If -``numpy`` is installed arrays can also be extracted as numpy arrays, which -will access the C arrays directly and have the correct dimensions to protect -against invalid accesses. - -.. warning:: - - When accessing per-atom data, - please note that this data is the per-processor local data and indexed - accordingly. These arrays can change sizes and order at every neighbor list - rebuild and atom sort event as atoms are migrating between sub-domains. - -.. tabs:: - - .. tab:: lammps API - - .. code-block:: python - - from lammps import lammps - - lmp = lammps() - lmp.file("in.sysinit") - - natoms = lmp.get_natoms() - print(f"running simulation with {natoms} atoms") - - lmp.command("run 1000 post no"); - - for i in range(10): - lmp.command("run 100 pre no post no") - pe = lmp.get_thermo("pe") - ke = lmp.get_thermo("ke") - print(f"PE = {pe}\nKE = {ke}") - - lmp.close() - - **Methods**: - - * :py:meth:`version() `: return the numerical version id, e.g. LAMMPS 2 Sep 2015 -> 20150902 - * :py:meth:`get_thermo() `: return current value of a thermo keyword - * :py:meth:`get_natoms() `: total # of atoms as int - * :py:meth:`reset_box() `: reset the simulation box size - * :py:meth:`extract_setting() `: return a global setting - * :py:meth:`extract_global() `: extract a global quantity - * :py:meth:`extract_atom() `: extract a per-atom quantity - * :py:meth:`extract_box() `: extract box info - * :py:meth:`create_atoms() `: create N atoms with IDs, types, x, v, and image flags - - **Numpy Methods**: - - * :py:meth:`numpy.extract_atom() `: extract a per-atom quantity as numpy array - - .. tab:: PyLammps/IPyLammps API - - In addition to the functions provided by :py:class:`lammps `, :py:class:`PyLammps ` objects - have several properties which allow you to query the system state: - - L.system - Is a dictionary describing the system such as the bounding box or number of atoms - - L.system.xlo, L.system.xhi - bounding box limits along x-axis - - L.system.ylo, L.system.yhi - bounding box limits along y-axis - - L.system.zlo, L.system.zhi - bounding box limits along z-axis - - L.communication - configuration of communication subsystem, such as the number of threads or processors - - L.communication.nthreads - number of threads used by each LAMMPS process - - L.communication.nprocs - number of MPI processes used by LAMMPS - - L.fixes - List of fixes in the current system - - L.computes - List of active computes in the current system - - L.dump - List of active dumps in the current system - - L.groups - List of groups present in the current system - - **Retrieving the value of an arbitrary LAMMPS expressions** - - LAMMPS expressions can be immediately evaluated by using the ``eval`` method. The - passed string parameter can be any expression containing global :doc:`thermo` values, - variables, compute or fix data (see :doc:`Howto_output`): - - - .. code-block:: Python - - result = L.eval("ke") # kinetic energy - result = L.eval("pe") # potential energy - - result = L.eval("v_t/2.0") - - **Example** - - .. code-block:: python - - from lammps import PyLammps - - L = PyLammps() - L.file("in.sysinit") - - print(f"running simulation with {L.system.natoms} atoms") - - L.run(1000, "post no"); - - for i in range(10): - L.run(100, "pre no post no") - pe = L.eval("pe") - ke = L.eval("ke") - print(f"PE = {pe}\nKE = {ke}") - - - -Retrieving or setting properties of LAMMPS objects -************************************************** - -This section documents accessing or modifying data from objects like -computes, fixes, or variables in LAMMPS using the :py:mod:`lammps` module. - -.. tabs:: - - .. tab:: lammps API - - For :py:meth:`lammps.extract_compute() ` and - :py:meth:`lammps.extract_fix() `, the global, per-atom, - or local data calculated by the compute or fix can be accessed. What is returned - depends on whether the compute or fix calculates a scalar or vector or array. - For a scalar, a single double value is returned. If the compute or fix calculates - a vector or array, a pointer to the internal LAMMPS data is returned, which you can - use via normal Python subscripting. - - The one exception is that for a fix that calculates a - global vector or array, a single double value from the vector or array - is returned, indexed by I (vector) or I and J (array). I,J are - zero-based indices. - See the :doc:`Howto output ` doc page for a discussion of - global, per-atom, and local data, and of scalar, vector, and array - data types. See the doc pages for individual :doc:`computes ` - and :doc:`fixes ` for a description of what they calculate and - store. - - For :py:meth:`lammps.extract_variable() `, - an :doc:`equal-style or atom-style variable ` is evaluated and - its result returned. - - For equal-style variables a single ``c_double`` value is returned and the - group argument is ignored. For atom-style variables, a vector of - ``c_double`` is returned, one value per atom, which you can use via normal - Python subscripting. The values will be zero for atoms not in the - specified group. - - :py:meth:`lammps.numpy.extract_compute() `, - :py:meth:`lammps.numpy.extract_fix() `, and - :py:meth:`lammps.numpy.extract_variable() ` are - equivalent NumPy implementations that return NumPy arrays instead of ``ctypes`` pointers. - - The :py:meth:`lammps.set_variable() ` method sets an - existing string-style variable to a new string value, so that subsequent LAMMPS - commands can access the variable. - - **Methods**: - - * :py:meth:`lammps.extract_compute() `: extract value(s) from a compute - * :py:meth:`lammps.extract_fix() `: extract value(s) from a fix - * :py:meth:`lammps.extract_variable() `: extract value(s) from a variable - * :py:meth:`lammps.set_variable() `: set existing named string-style variable to value - - **NumPy Methods**: - - * :py:meth:`lammps.numpy.extract_compute() `: extract value(s) from a compute, return arrays as numpy arrays - * :py:meth:`lammps.numpy.extract_fix() `: extract value(s) from a fix, return arrays as numpy arrays - * :py:meth:`lammps.numpy.extract_variable() `: extract value(s) from a variable, return arrays as numpy arrays - - - .. tab:: PyLammps/IPyLammps API - - PyLammps and IPyLammps classes currently do not add any additional ways of - retrieving information out of computes and fixes. This information can still be accessed by using the lammps API: - - .. code-block:: python - - L.lmp.extract_compute(...) - L.lmp.extract_fix(...) - # OR - L.lmp.numpy.extract_compute(...) - L.lmp.numpy.extract_fix(...) - - LAMMPS variables can be both defined and accessed via the :py:class:`PyLammps ` interface. - - To define a variable you can use the :doc:`variable ` command: - - .. code-block:: Python - - L.variable("a index 2") - - A dictionary of all variables is returned by the :py:attr:`PyLammps.variables ` property: - - you can access an individual variable by retrieving a variable object from the - ``L.variables`` dictionary by name - - .. code-block:: Python - - a = L.variables['a'] - - The variable value can then be easily read and written by accessing the value - property of this object. - - .. code-block:: Python - - print(a.value) - a.value = 4 - - - -Gather and Scatter Data between MPI processors -********************************************** - -.. code-block:: Python - - data = lmp.gather_atoms(name,type,count) # return per-atom property of all atoms gathered into data, ordered by atom ID - # name = "x", "charge", "type", etc - data = lmp.gather_atoms_concat(name,type,count) # ditto, but concatenated atom values from each proc (unordered) - data = lmp.gather_atoms_subset(name,type,count,ndata,ids) # ditto, but for subset of Ndata atoms with IDs - - lmp.scatter_atoms(name,type,count,data) # scatter per-atom property to all atoms from data, ordered by atom ID - # name = "x", "charge", "type", etc - # count = # of per-atom values, 1 or 3, etc - - lmp.scatter_atoms_subset(name,type,count,ndata,ids,data) # ditto, but for subset of Ndata atoms with IDs - - -The gather methods collect peratom info of the requested type (atom -coords, atom types, forces, etc) from all processors, and returns the -same vector of values to each calling processor. The scatter -functions do the inverse. They distribute a vector of peratom values, -passed by all calling processors, to individual atoms, which may be -owned by different processors. - -Note that the data returned by the gather methods, -e.g. gather_atoms("x"), is different from the data structure returned -by extract_atom("x") in four ways. (1) Gather_atoms() returns a -vector which you index as x[i]; extract_atom() returns an array -which you index as x[i][j]. (2) Gather_atoms() orders the atoms -by atom ID while extract_atom() does not. (3) Gather_atoms() returns -a list of all atoms in the simulation; extract_atoms() returns just -the atoms local to each processor. (4) Finally, the gather_atoms() -data structure is a copy of the atom coords stored internally in -LAMMPS, whereas extract_atom() returns an array that effectively -points directly to the internal data. This means you can change -values inside LAMMPS from Python by assigning a new values to the -extract_atom() array. To do this with the gather_atoms() vector, you -need to change values in the vector, then invoke the scatter_atoms() -method. - -For the scatter methods, the array of coordinates passed to must be a -ctypes vector of ints or doubles, allocated and initialized something -like this: - -.. code-block:: Python - - from ctypes import c_double - natoms = lmp.get_natoms() - n3 = 3*natoms - x = (n3*c_double)() - x[0] = x coord of atom with ID 1 - x[1] = y coord of atom with ID 1 - x[2] = z coord of atom with ID 1 - x[3] = x coord of atom with ID 2 - ... - x[n3-1] = z coord of atom with ID natoms - lmp.scatter_atoms("x",1,3,x) - -Alternatively, you can just change values in the vector returned by -the gather methods, since they are also ctypes vectors. - diff --git a/doc/src/Speed_packages.rst b/doc/src/Speed_packages.rst index 685bd3c601..600c4ac2b4 100644 --- a/doc/src/Speed_packages.rst +++ b/doc/src/Speed_packages.rst @@ -40,13 +40,13 @@ standard or user packages: Inverting this list, LAMMPS currently has acceleration support for three kinds of hardware, via the listed packages: -+----------------+-----------------------------------------------------------------------------------------------------------------------------+ -| Many-core CPUs | :doc:`USER-INTEL `, :doc:`KOKKOS `, :doc:`USER-OMP `, :doc:`OPT ` packages | -+----------------+-----------------------------------------------------------------------------------------------------------------------------+ -| NVIDIA GPUs | :doc:`GPU `, :doc:`KOKKOS ` packages | -+----------------+-----------------------------------------------------------------------------------------------------------------------------+ -| Intel Phi | :doc:`USER-INTEL `, :doc:`KOKKOS ` packages | -+----------------+-----------------------------------------------------------------------------------------------------------------------------+ ++-----------------+-----------------------------------------------------------------------------------------------------------------------------+ +| Many-core CPUs | :doc:`USER-INTEL `, :doc:`KOKKOS `, :doc:`USER-OMP `, :doc:`OPT ` packages | ++-----------------+-----------------------------------------------------------------------------------------------------------------------------+ +| NVIDIA/AMD GPUs | :doc:`GPU `, :doc:`KOKKOS ` packages | ++-----------------+-----------------------------------------------------------------------------------------------------------------------------+ +| Intel Phi/AVX | :doc:`USER-INTEL `, :doc:`KOKKOS ` packages | ++-----------------+-----------------------------------------------------------------------------------------------------------------------------+ Which package is fastest for your hardware may depend on the size problem you are running and what commands (accelerated and @@ -153,8 +153,8 @@ size and number of compute nodes, on different hardware platforms. Here is a brief summary of what the various packages provide. Details are in the individual accelerator sections. -* Styles with a "gpu" suffix are part of the GPU package, and can be run - on NVIDIA GPUs. The speed-up on a GPU depends on a variety of +* Styles with a "gpu" suffix are part of the GPU package and can be run + on NVIDIA or AMD GPUs. The speed-up on a GPU depends on a variety of factors, discussed in the accelerator sections. * Styles with an "intel" suffix are part of the USER-INTEL package. These styles support vectorized single and mixed precision @@ -164,8 +164,8 @@ are in the individual accelerator sections. co-processors. This can result in additional speedup over 2x depending on the hardware configuration. * Styles with a "kk" suffix are part of the KOKKOS package, and can be - run using OpenMP on multicore CPUs, on an NVIDIA GPU, or on an Intel - Xeon Phi in "native" mode. The speed-up depends on a variety of + run using OpenMP on multicore CPUs, on an NVIDIA or AMD GPU, or on an + Intel Xeon Phi in "native" mode. The speed-up depends on a variety of factors, as discussed on the KOKKOS accelerator page. * Styles with an "omp" suffix are part of the USER-OMP package and allow a pair-style to be run in multi-threaded mode using OpenMP. This can diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index dbd01f070c..8f0c06adec 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -94,6 +94,7 @@ Miscellaneous tools * :ref:`kate ` * :ref:`LAMMPS shell ` * :ref:`singularity ` + * :ref:`SWIG interface ` * :ref:`vim ` ---------- @@ -406,7 +407,7 @@ LAMMPS shell .. versionadded:: 9Oct2020 Overview -======== +^^^^^^^^ The LAMMPS Shell, ``lammps-shell`` is a program that functions very similar to the regular LAMMPS executable but has several modifications @@ -427,13 +428,15 @@ them from a file. - Interrupting a calculation with CTRL-C will not terminate the session but rather enforce a timeout to cleanly stop an ongoing - run (more info on timeouts is in the timer command documentation). + run (more info on timeouts is in the :doc:`timer command ` + documentation). -These enhancements makes the LAMMPS shell an attractive choice for -interactive LAMMPS sessions in graphical user interfaces. +These enhancements make the LAMMPS shell an attractive choice for +interactive LAMMPS sessions in graphical desktop environments +(e.g. Gnome, KDE, Cinnamon, XFCE, Windows). TAB-expansion -============= +^^^^^^^^^^^^^ When writing commands interactively at the shell prompt, you can hit the TAB key at any time to try and complete the text. This completion @@ -461,7 +464,7 @@ available in that executable. and directories. Command line editing and history -================================ +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ When typing commands, command line editing similar to what BASH provides is available. Thus it is possible to move around the @@ -490,7 +493,7 @@ readline, please see the available documentation at: `_ Additional commands -=================== +^^^^^^^^^^^^^^^^^^^ The following commands are added to the LAMMPS shell on top of the regular LAMMPS commands: @@ -500,6 +503,11 @@ regular LAMMPS commands: help (or ?) print a brief help message history display the current command history list clear_history wipe out the current command history list + save_history + write commands from the history to file. + The range is given as -, where and + may be empty. Example: save_history 100- in.recent + source read commands from file (same as "include") pwd print current working directory cd change current working directory (same as pwd if no directory) mem print current and maximum memory usage @@ -512,7 +520,7 @@ while using the '\|' character will always pass the following text to the operating system's shell command. Compilation -=========== +^^^^^^^^^^^ Compilation of the LAMMPS shell can be enabled by setting the CMake variable ``BUILD_LAMMPS_SHELL`` to "on" or using the makefile in the @@ -522,11 +530,83 @@ customization depending on the features and settings used for compiling LAMMPS. Limitations -=========== +^^^^^^^^^^^ The LAMMPS shell was not designed for use with MPI parallelization via ``mpirun`` or ``mpiexec`` or ``srun``. +Readline customization +^^^^^^^^^^^^^^^^^^^^^^ + +The behavior of the readline functionality can be customized in the +``${HOME}/.inputrc`` file. This can be used to alter the default +settings or change the key-bindings. The LAMMPS Shell sets the +application name ``lammps-shell``, so settings can be either applied +globally or only for the LAMMPS shell by bracketing them between +``$if lammps-shell`` and ``$endif`` like in the following example: + +.. code-block:: bash + + $if lammps-shell + # disable "beep" or "screen flash" + set bell-style none + # bind the "Insert" key to toggle overwrite mode + "\e[2~": overwrite-mode + $endif + +More details about this are in the `readline documentation `_. + + +LAMMPS Shell tips and tricks +^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Below are some suggestions for how to use and customize the LAMMPS shell. + +Enable tilde expansion +"""""""""""""""""""""" + +Adding ``set expand-tilde on`` to ``${HOME}/.inputrc`` is recommended as +this will change the filename expansion behavior to replace any text +starting with "~" by the full path to the corresponding user's home +directory. While the expansion of filenames **will** happen on all +arguments where the context is not known (e.g. ``~/compile/lamm`` +will expand to ``~/compile/lammps/``), it will not replace the tilde by +default. But since LAMMPS does not do tilde expansion itself (unlike a +shell), this will result in errors. Instead the tilde-expression should +be expanded into a valid path, where the plain "~/" stands for the +current user's home directory and "~someuser/" stands for +"/home/someuser" or whatever the full path to that user's home directory +is. + +File extension association +"""""""""""""""""""""""""" + +Since the LAMMPS shell (unlike the regular LAMMPS executable) does not +exit when an input file is passed on the command line with the "-in" or +"-i" flag (the behavior is like for ``python -i ``), it makes +the LAMMPS shell suitable for associating it with input files based on +their filename extension (e.g. ".lmp"). Since ``lammps-shell`` is a +console application, you have to run it inside a terminal program with a +command line like this: + +.. code-block:: bash + + xterm -title "LAMMPS Shell" -e /path/to/lammps-shell -i in.file.lmp + + +Use history to create an input file +""""""""""""""""""""""""""""""""""" + +When experimenting with commands to interactively to figure out a +suitable choice of settings or simply the correct syntax, you may want +to record part of your commands to a file for later use. This can be +done with the ``save_history`` commands, which allows to selectively +write a section of the command history to a file (Example: +``save_history 25-30 in.run``). This file can be further edited +(Example: ``|vim in.run``) and then the file read back in and tried out +(Example: ``source in.run``). If the input also creates a system box, +you first need to use the :doc:`clear` command. + ---------- .. _arc: @@ -799,6 +879,123 @@ For more details please see the README.md file in that folder. ---------- +.. _swig: + +SWIG interface +-------------- + +The `SWIG tool `_ offers a mostly automated way to +incorporate compiled code modules into scripting languages. It +processes the function prototypes in C and generates wrappers for a wide +variety of scripting languages from it. Thus it can also be applied to +the :doc:`C language library interface ` of LAMMPS so that +build a wrapper that allows to call LAMMPS from programming languages +like: C#/Mono, Lua, Java, JavaScript, Perl, Python, R, Ruby, Tcl, and +more. + +What is included +^^^^^^^^^^^^^^^^ + +We provide here an "interface file", ``lammps.i``, that has the content +of the ``library.h`` file adapted so SWIG can process it. That will +create wrappers for all the functions that are present in the LAMMPS C +library interface. Please note that not all kinds of C functions can be +automatically translated, so you would have to add custom functions to +be able to utilize those where the automatic translation does not work. +A few functions for converting pointers and accessing arrays are +predefined. We provide the file here on an "as is" basis to help people +getting started, but not as a fully tested and supported feature of the +LAMMPS distribution. Any contributions to complete this are, of course, +welcome. Please also note, that for the case of creating a Python wrapper, +a fully supported :doc:`Ctypes based lammps module ` +already exists. That module is designed to be object oriented while +SWIG will generate a 1:1 translation of the functions in the interface file. + +Building the wrapper +^^^^^^^^^^^^^^^^^^^^ + +When using CMake, the build steps for building a wrapper +module are integrated for the languages: Java, Lua, +Perl5, Python, Ruby, and Tcl. These require that the +LAMMPS library is build as a shared library and all +necessary development headers and libraries are present. + +.. code-block:: bash + + -D WITH_SWIG=on # to enable building any SWIG wrapper + -D BUILD_SWIG_JAVA=on # to enable building the Java wrapper + -D BUILD_SWIG_LUA=on # to enable building the Lua wrapper + -D BUILD_SWIG_PERL5=on # to enable building the Perl 5.x wrapper + -D BUILD_SWIG_PYTHON=on # to enable building the Python wrapper + -D BUILD_SWIG_RUBY=on # to enable building the Ruby wrapper + -D BUILD_SWIG_TCL=on # to enable building the Tcl wrapper + + +Manual building allows a little more flexibility. E.g. one can choose +the name of the module and build and use a dynamically loaded object +for Tcl with: + +.. code-block:: bash + + $ swig -tcl -module tcllammps lammps.i + $ gcc -fPIC -shared $(pkgconf --cflags tcl) -o tcllammps.so \ + lammps_wrap.c -L ../src/ -llammps + $ tclsh + +Or one can build an extended Tcl shell command with the wrapped +functions included with: + +.. code-block:: bash + + $ swig -tcl -module tcllmps lammps_shell.i + $ gcc -o tcllmpsh lammps_wrap.c -Xlinker -export-dynamic \ + -DHAVE_CONFIG_H $(pkgconf --cflags tcl) \ + $(pkgconf --libs tcl) -L ../src -llammps + +In both cases it is assumed that the LAMMPS library was compiled +as a shared library in the ``src`` folder. Otherwise the last +part of the commands needs to be adjusted. + +Utility functions +^^^^^^^^^^^^^^^^^ + +Definitions for several utility functions required to manage and access +data passed or returned as pointers are included in the ``lammps.i`` +file. So most of the functionality of the library interface should be +accessible. What works and what does not depends a bit on the +individual language for which the wrappers are built and how well SWIG +supports those. The `SWIG documentation `_ +has very detailed instructions and recommendations. + +Usage examples +^^^^^^^^^^^^^^ + +The ``tools/swig`` folder has multiple shell scripts, ``run__example.sh`` +that will create a small example script and demonstrate how to load +the wrapper and run LAMMPS through it in the corresponding programming +language. + +For illustration purposes below is a part of the Tcl example script. + +.. code-block:: tcl + + % load ./tcllammps.so + % set lmp [lammps_open_no_mpi 0 NULL NULL] + % lammps_command $lmp "units real" + % lammps_command $lmp "lattice fcc 2.5" + % lammps_command $lmp "region box block -5 5 -5 5 -5 5" + % lammps_command $lmp "create_box 1 box" + % lammps_command $lmp "create_atoms 1 box" + % + % set dt [doublep_value [voidp_to_doublep [lammps_extract_global $lmp dt]]] + % puts "LAMMPS version $ver" + % puts [format "Number of created atoms: %g" [lammps_get_natoms $lmp]] + % puts "Current size of timestep: $dt" + % puts "LAMMPS version: [lammps_version $lmp]" + % lammps_close $lmp + +---------- + .. _vim: vim tool diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index 4957901676..a250f44b25 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -42,6 +42,7 @@ Examples atom_style hybrid charge body nparticle 2 5 atom_style spin atom_style template myMols + atom_style hybrid template twomols charge atom_style tdpd 2 Description @@ -239,6 +240,8 @@ can save memory for systems comprised of a large number of small molecules, all of a single type (or small number of types). See the paper by Grime and Voth, in :ref:`(Grime) `, for examples of how this can be advantageous for large-scale coarse-grained systems. +The ``examples/template`` directory has a few demo inputs and examples +showing the use of the *template* atom style versus *molecular*. .. note:: diff --git a/doc/src/compute_angle.rst b/doc/src/compute_angle.rst index d028cdec99..f3e5ee93c0 100644 --- a/doc/src/compute_angle.rst +++ b/doc/src/compute_angle.rst @@ -24,8 +24,8 @@ Description """"""""""" Define a computation that extracts the angle energy calculated by each -of the angle sub-styles used in the "angle_style -hybrid" angle_hybrid.html command. These values are made accessible +of the angle sub-styles used in the doc:`angle_style hybrid ` +command. These values are made accessible for output or further processing by other commands. The group specified for this command is ignored. diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 4239933721..26da54573a 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -28,7 +28,7 @@ Syntax * zero or more keyword/value pairs may be appended * keyword = *mol* or *basis* or *ratio* or *subset* or *remap* or *var* or *set* or *rotate* or *units* - .. code-block:: LAMMPS + .. parsed-literal:: *mol* value = template-ID seed template-ID = ID of molecule template specified in a separate :doc:`molecule ` command diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index 159e39d075..8a23149aa9 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -174,10 +174,12 @@ integer. Three physical conditions must be met for a reaction to occur. First, a bonding atom pair must be identified within the reaction distance cutoffs. Second, the topology surrounding the bonding atom pair must -match the topology of the pre-reaction template. Finally, any reaction -constraints listed in the map file (see below) must be satisfied. If -all of these conditions are met, the reaction site is eligible to be -modified to match the post-reaction template. +match the topology of the pre-reaction template. Only atom types and +bond connectivity are used to identify a valid reaction site (not bond +types, etc.). Finally, any reaction constraints listed in the map file +(see below) must be satisfied. If all of these conditions are met, the +reaction site is eligible to be modified to match the post-reaction +template. A bonding atom pair will be identified if several conditions are met. First, a pair of atoms I,J within the specified react-group-ID of type @@ -192,19 +194,26 @@ be a function of the reaction conversion using the following commands: fix myrxn all bond/react react myrxn1 all 1 0 v_rmax mol1 mol2 map_file.txt variable rmax equal 3+f_myrxn[1]/100 # arbitrary function of reaction count -It is possible that multiple bonding atom pairs are identified: if the -bonding atoms in the pre-reacted template are 1-2 neighbors, i.e. -directly bonded, the farthest bonding atom partner is set as its -bonding partner; otherwise, the closest potential partner is chosen. -Then, if both an atom I and atom J have each other as their bonding -partners, these two atoms are identified as the bonding atom pair of -the reaction site. Once this unique bonding atom pair is identified -for each reaction, there could two or more reactions that involve a -given atom on the same timestep. If this is the case, only one such -reaction is permitted to occur. This reaction is chosen randomly from -all potential reactions. This capability allows e.g. for different -reaction pathways to proceed from identical reaction sites with -user-specified probabilities. +The following criteria are used if multiple candidate bonding atom +pairs are identified within the cutoff distance: 1) If the bonding +atoms in the pre-reaction template are not 1-2 neighbors (i.e. not +directly bonded) the closest potential partner is chosen. 2) +Otherwise, if the bonding atoms in the pre-reaction template are 1-2 +neighbors (i.e. directly bonded) the farthest potential partner is +chosen. 3) Then, if both an atom I and atom J have each other as their +bonding partners, these two atoms are identified as the bonding atom +pair of the reaction site. Note that it can be helpful to select +unique atom types for the bonding atoms: if a bonding atom pair is +identified, as described in the previous steps, but does not +correspond to the same pair specified in the pre-reaction template, an +otherwise eligible reaction could be prevented from occurring. Once +this unique bonding atom pair is identified for each reaction, there +could be two or more reactions that involve the same atom on the same +timestep. If this is the case, only one such reaction is permitted to +occur. This reaction is chosen randomly from all potential reactions +involving the overlapping atom. This capability allows e.g. for +different reaction pathways to proceed from identical reaction sites +with user-specified probabilities. The pre-reacted molecule template is specified by a molecule command. This molecule template file contains a sample reaction site and its diff --git a/doc/src/fix_nh_uef.rst b/doc/src/fix_nh_uef.rst index 1c1e7a11d2..74e61472c6 100644 --- a/doc/src/fix_nh_uef.rst +++ b/doc/src/fix_nh_uef.rst @@ -222,9 +222,9 @@ Default """"""" The default keyword values specific to this fix are exy = xyz, strain -= 0 0. The remaining defaults are the same as for *fix -npt*\ _fix_nh.html except tchain = 1. The reason for this change is -given in :doc:`fix nvt/sllod `. += 0 0. The remaining defaults are the same as for :doc:`fix npt ` +except tchain = 1. The reason for this change is given in +:doc:`fix nvt/sllod `. ---------- diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst index 7b9380edcf..853bc6201c 100644 --- a/doc/src/fix_widom.rst +++ b/doc/src/fix_widom.rst @@ -86,11 +86,6 @@ molecule file. See the :doc:`molecule ` command for details. The only settings required to be in this file are the coordinates and types of atoms in the molecule. -If you wish to insert molecules via the *mol* keyword, that will have -their bonds or angles constrained via SHAKE, use the *shake* keyword, -specifying as its value the ID of a separate :doc:`fix shake -` command which also appears in your input script. - Note that fix widom does not use configurational bias MC or any other kind of sampling of intramolecular degrees of freedom. Inserted molecules can have different orientations, but they will all have the diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index 7b316b9d24..dd6a1aa49f 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -79,9 +79,9 @@ make it easy to use the same molecule file in different molecule templates or in different simulations. You can specify the same file multiple times with different optional keywords. -The *offset*\ , *toff*\ , *aoff*\ , *doff*\ , *ioff* keywords add the -specified offset values to the atom types, bond types, angle types, -dihedral types, and/or improper types as they are read from the +The *offset*\ , *toff*\ , *boff*\ , *aoff*\ , *doff*\ , *ioff* keywords +add the specified offset values to the atom types, bond types, angle +types, dihedral types, and/or improper types as they are read from the molecule file. E.g. if *toff* = 2, and the file uses atom types 1,2,3, then each created molecule will have atom types 3,4,5. For the *offset* keyword, all five offset values must be specified, but @@ -484,9 +484,7 @@ of SHAKE clusters. Restrictions """""""""""" -This command must come after the simulation box is define by a -:doc:`read_data `, :doc:`read_restart `, or -:doc:`create_box ` command. +None Related commands """""""""""""""" diff --git a/doc/src/pair_eam.rst b/doc/src/pair_eam.rst index 690b387bad..7d0c191375 100644 --- a/doc/src/pair_eam.rst +++ b/doc/src/pair_eam.rst @@ -345,8 +345,11 @@ given by \rho_{\alpha\beta} (r_{ij})\right) + \frac{1}{2} \sum_{j \neq i} \phi_{\alpha\beta} (r_{ij}) +where :math:`\rho_{\alpha\beta}` refers to the density contributed +by a neighbor atom J of element :math:`\beta` at the site of atom I +of element :math:`\alpha`. This has the same form as the EAM formula above, except that rho is -now a functional specific to the atomic types of both atoms I and J, +now a functional specific to the elements of both atoms I and J, so that different elements can contribute differently to the total electron density at an atomic site depending on the identity of the element at that atomic site. @@ -393,20 +396,20 @@ have an ".eam.fs" suffix. They are formatted as follows: The 5-line header section is identical to an EAM *setfl* file. -Following the header are Nelements sections, one for each element I, +Following the header are Nelements sections, one for each element :math:`\beta`, each with the following format: * line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC) * embedding function F(rho) (Nrho values) -* density function rho(r) for element I at element 1 (Nr values) -* density function rho(r) for element I at element 2 +* density function :math:`\rho_{1\beta} (r)` for element :math:`\beta` at element 1 (Nr values) +* density function :math:`\rho_{2\beta} (r)` for element :math:`\beta` at element 2 * ... -* density function rho(r) for element I at element Nelement +* density function :math:`\rho_{N_{elem}\beta} (r)` for element :math:`\beta` at element :math:`N_{elem}` The units of these quantities in line 1 are the same as for *setfl* files. Note that the rho(r) arrays in Finnis/Sinclair can be -asymmetric (i,j != j,i) so there are Nelements\^2 of them listed in the -file. +asymmetric (:math:`\rho_{\alpha\beta} (r) \neq \rho_{\beta\alpha} (r)` ) +so there are Nelements\^2 of them listed in the file. Following the Nelements sections, Nr values for each pair potential phi(r) array are listed in the same manner (r\*phi, units of diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index 3bdd37e02a..eb46700ce0 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -618,7 +618,7 @@ of analysis. * - tdpd - atom-ID atom-type x y z cc1 cc2 ... ccNspecies * - template - - atom-ID molecule-ID template-index template-atom atom-type x y z + - atom-ID atom-type molecule-ID template-index template-atom x y z * - tri - atom-ID molecule-ID atom-type triangleflag density x y z * - wavepacket @@ -695,9 +695,9 @@ triangle, or body in the corresponding *Ellipsoids*\ , *Lines*\ , The *template-index* and *template-atom* are only defined used by :doc:`atom_style template `. In this case the :doc:`molecule ` command is used to define a molecule template -which contains one or more molecules. If an atom belongs to one of -those molecules, its *template-index* and *template-atom* are both set -to positive integers; if not the values are both 0. The +which contains one or more molecules (as separate files). If an atom +belongs to one of those molecules, its *template-index* and *template-atom* +are both set to positive integers; if not the values are both 0. The *template-index* is which molecule (1 to Nmols) the atom belongs to. The *template-atom* is which atom (1 to Natoms) within the molecule the atom is. diff --git a/doc/src/write_restart.rst b/doc/src/write_restart.rst index 43b315035e..c3b6165b7c 100644 --- a/doc/src/write_restart.rst +++ b/doc/src/write_restart.rst @@ -58,10 +58,21 @@ file via the MPI-IO library, which is part of the MPI standard for versions 2.0 and above. Using MPI-IO requires two steps. First, build LAMMPS with its MPIIO package installed, e.g. -.. code-block:: bash +.. tabs:: - make yes-mpiio # installs the MPIIO package - make mpi # build LAMMPS for your platform + .. tab:: CMake build + + .. code-block:: bash + + cmake . -DPKG_MPIIO=on # enables the MPIIO package in the build folder + cmake --build . # recompiles LAMMPS with the package code included + + .. tab:: Traditional make + + .. code-block:: bash + + make yes-mpiio # installs the MPIIO package + make mpi # build LAMMPS for your platform Second, use a restart filename which contains ".mpiio". Note that it does not have to end in ".mpiio", just contain those characters. diff --git a/doc/utils/sphinx-config/_static/css/lammps.css b/doc/utils/sphinx-config/_static/css/lammps.css index fc565037d3..b69405365a 100644 --- a/doc/utils/sphinx-config/_static/css/lammps.css +++ b/doc/utils/sphinx-config/_static/css/lammps.css @@ -27,11 +27,11 @@ hr { margin-bottom: 12px !important; } -#user-documentation.section h2 { +#user-guide.section h2 { display: none; } -#programmer-documentation.section h2 { +#programmer-guide.section h2 { display: none; } diff --git a/doc/utils/sphinx-config/_static/lammps-logo.png b/doc/utils/sphinx-config/_static/lammps-logo.png index 438723b7f7..511f064b8a 100644 Binary files a/doc/utils/sphinx-config/_static/lammps-logo.png and b/doc/utils/sphinx-config/_static/lammps-logo.png differ diff --git a/doc/utils/sphinx-config/_static/lammps.ico b/doc/utils/sphinx-config/_static/lammps.ico new file mode 100644 index 0000000000..cce156bf79 Binary files /dev/null and b/doc/utils/sphinx-config/_static/lammps.ico differ diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/layout.html b/doc/utils/sphinx-config/_themes/lammps_theme/layout.html index 8e0d235d55..845f213a4c 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/layout.html +++ b/doc/utils/sphinx-config/_themes/lammps_theme/layout.html @@ -48,6 +48,10 @@ + + {# Keep modernizr in head - http://modernizr.com/docs/#installing #} + + {%- if not embedded %} {# XXX Sphinx 1.8.0 made this an external js-file, quick fix until we refactor the template to inherert more blocks directly from sphinx #} {% if sphinx_version >= "1.8.0" %} @@ -103,12 +107,6 @@ {%- endif %} {%- endblock %} {%- block extrahead %} {% endblock %} - - {# Keep modernizr in head - http://modernizr.com/docs/#installing #} - - - {# for improved browser compatibility #} - diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index 23168bf080..17cb3c2395 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -179,7 +179,7 @@ html_logo = '_static/lammps-logo.png' # The name of an image file (within the static path) to use as favicon of the # docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32 # pixels large. -#html_favicon = None +html_favicon = '_static/lammps.ico' # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 8d88417291..3ef0b904eb 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1713,6 +1713,7 @@ lsfftw ltbbmalloc lubricateU lucy +Lua Luding Lussetti Lustig @@ -2074,6 +2075,7 @@ ncorr ncount nd ndihedrals +ndihedraltypes Ndihedraltype Ndirango ndof @@ -2121,6 +2123,7 @@ Nicklas Niklasson Nikolskiy nimpropers +nimpropertypes Nimpropertype Ninteger Nissila @@ -2596,6 +2599,7 @@ rdf RDideal rdx reacter +Readline realTypeMap real_t README @@ -2889,6 +2893,7 @@ Sodani Soderlind solvated solvation +someuser Sorensen soundspeed sourceforge @@ -3031,6 +3036,7 @@ taubi tb tchain Tchain +Tcl Tcom tcsh tdamp diff --git a/examples/COUPLE/README b/examples/COUPLE/README index 5a9f297b0f..a7053ade2f 100644 --- a/examples/COUPLE/README +++ b/examples/COUPLE/README @@ -11,11 +11,11 @@ library. See these sections of the LAMMPS manual for details: -Build LAMMPS as a library (doc/Build_basics.html) -Link LAMMPS as a library to another code (doc/Build_link.html) -Coupling LAMMPS to other codes (doc/Howto_couple.html) -Using LAMMPS in client/server mode (doc/Howto_client_server.html) -Library interface to LAMMPS (doc/Howto_library.html) +Build LAMMPS as a library (doc/html/Build_basics.html) +Link LAMMPS as a library to another code (doc/html/Build_link.html) +Coupling LAMMPS to other codes (doc/html/Howto_couple.html) +Using LAMMPS in client/server mode (doc/html/Howto_client_server.html) +Library interface to LAMMPS (doc/html/Howto_library.html) The library interface to LAMMPS is in src/library.cpp. Routines can be easily added to this file so an external program can perform the @@ -25,23 +25,23 @@ LAMMPS tasks desired. These are the sub-directories included in this directory: -simple simple example of driver code calling LAMMPS as a lib -multiple example of driver code calling multiple instances of LAMMPS +simple simple example of driver code calling LAMMPS as a lib +multiple example of driver code calling multiple instances of LAMMPS plugin example for loading LAMMPS at runtime from a shared library lammps_mc client/server coupling of Monte Carlo client with LAMMPS server for energy evaluation lammps_nwchem client/server coupling of LAMMPS client with NWChem quantum DFT as server for quantum forces -lammps_quest MD with quantum forces, coupling to Quest DFT code -lammps_spparks grain-growth Monte Carlo with strain via MD, - coupling to SPPARKS kinetic MC code +lammps_quest MD with quantum forces, coupling to Quest DFT code +lammps_spparks grain-growth Monte Carlo with strain via MD, + coupling to SPPARKS kinetic MC code lammps_vasp client/server coupling of LAMMPS client with VASP quantum DFT as server for quantum forces -library collection of useful inter-code communication routines +library collection of useful inter-code communication routines fortran a simple wrapper on the LAMMPS library API that - can be called from Fortran + can be called from Fortran fortran2 a more sophisticated wrapper on the LAMMPS library API that - can be called from Fortran + can be called from Fortran fortran_dftb wrapper written by Nir Goldman (LLNL), as an extension to fortran2, used for calling LAMMPS from Fortran DFTB+ tight-binding code diff --git a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp index 6e8bbec5ae..6f2f951a39 100644 --- a/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran2/LAMMPS-wrapper.cpp @@ -1,6 +1,6 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp index 6e8bbec5ae..6f2f951a39 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp @@ -1,6 +1,6 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp index d16b49cc50..131dc8696c 100644 --- a/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp +++ b/examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp @@ -1,6 +1,6 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/lammps_mc/README b/examples/COUPLE/lammps_mc/README index c201a6351c..4aed39dc8e 100644 --- a/examples/COUPLE/lammps_mc/README +++ b/examples/COUPLE/lammps_mc/README @@ -1,8 +1,8 @@ Sample Monte Carlo (MC) wrapper on LAMMPS via client/server coupling -See the MESSAGE package (doc/Section_messages.html#MESSAGE) -and Section_howto.html#howto10 for more details on how -client/server coupling works in LAMMPS. +See the MESSAGE package documentation Build_extras.html#message +and Build_extras.html#message for more details on how client/server +coupling works in LAMMPS. In this dir, the mc.cpp/h files are a standalone "client" MC code. It should be run on a single processor, though it could become a parallel @@ -94,18 +94,18 @@ background. File mode of messaging: % mpirun -np 1 mc in.mc file tmp.couple -% mpirun -np 1 lmp_mpi -v mode file < in.mc.server +% mpirun -np 1 lmp_mpi -v mode file -in in.mc.server % mpirun -np 1 mc in.mc file tmp.couple -% mpirun -np 4 lmp_mpi -v mode file < in.mc.server +% mpirun -np 4 lmp_mpi -v mode file -in in.mc.server ZMQ mode of messaging: % mpirun -np 1 mc in.mc zmq localhost:5555 -% mpirun -np 1 lmp_mpi -v mode zmq < in.mc.server +% mpirun -np 1 lmp_mpi -v mode zmq -in in.mc.server % mpirun -np 1 mc in.mc zmq localhost:5555 -% mpirun -np 4 lmp_mpi -v mode zmq < in.mc.server +% mpirun -np 4 lmp_mpi -v mode zmq -in in.mc.server -------------- diff --git a/examples/COUPLE/lammps_mc/mc.cpp b/examples/COUPLE/lammps_mc/mc.cpp index 7c2e2ce039..0ceead08c2 100644 --- a/examples/COUPLE/lammps_mc/mc.cpp +++ b/examples/COUPLE/lammps_mc/mc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov ------------------------------------------------------------------------- */ diff --git a/examples/COUPLE/lammps_mc/random_park.cpp b/examples/COUPLE/lammps_mc/random_park.cpp index 61ac18c6c0..f08d3a4894 100644 --- a/examples/COUPLE/lammps_mc/random_park.cpp +++ b/examples/COUPLE/lammps_mc/random_park.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/lammps_nwchem/README b/examples/COUPLE/lammps_nwchem/README index cb5c5b58cf..fc0f0cf868 100644 --- a/examples/COUPLE/lammps_nwchem/README +++ b/examples/COUPLE/lammps_nwchem/README @@ -1,7 +1,7 @@ Sample LAMMPS MD wrapper on NWChem via client/server coupling -See the MESSAGE package (doc/Section_messages.html#MESSAGE) and -Section_howto.html#howto10 for more details on how client/server +See the MESSAGE package documentation Build_extras.html#message +and Build_extras.html#message for more details on how client/server coupling works in LAMMPS. In this dir, the nwchem_wrap.py is a wrapper on the NWChem electronic @@ -182,16 +182,16 @@ background. File mode of messaging: -% mpirun -np 1 lmp_mpi -v mode file < in.client.W +% mpirun -np 1 lmp_mpi -v mode file -in in.client.W % python nwchem_wrap.py file pw w.nw -% mpirun -np 2 lmp_mpi -v mode file < in.client.h2o +% mpirun -np 2 lmp_mpi -v mode file -in in.client.h2o % python nwchem_wrap.py file ao h2o.nw ZMQ mode of messaging: -% mpirun -np 1 lmp_mpi -v mode zmq < in.client.W +% mpirun -np 1 lmp_mpi -v mode zmq -in in.client.W % python nwchem_wrap.py zmq pw w.nw -% mpirun -np 2 lmp_mpi -v mode zmq < in.client.h2o +% mpirun -np 2 lmp_mpi -v mode zmq -in in.client.h2o % python nwchem_wrap.py zmq ao h2o.nw diff --git a/examples/COUPLE/lammps_spparks/README b/examples/COUPLE/lammps_spparks/README index fc31de5f0b..c8365ae8e8 100644 --- a/examples/COUPLE/lammps_spparks/README +++ b/examples/COUPLE/lammps_spparks/README @@ -16,11 +16,11 @@ Lennard-Jones sigma between particles of different types that is larger than the sigma between particles of the same type (interior to grains). -lmpspk.cpp main program - it links LAMMPS and SPPARKS as libraries -in.spparks SPPARKS input script, without the run command -lmppath.h contains path to LAMMPS home directory -spkpath.h contains path to SPPARKS home directory +lmpspk.cpp main program + it links LAMMPS and SPPARKS as libraries +in.spparks SPPARKS input script, without the run command +lmppath.h contains path to LAMMPS home directory +spkpath.h contains path to SPPARKS home directory After editing the Makefile, lmppath.h, and spkpath.h to make them suitable for your box, type: diff --git a/examples/COUPLE/lammps_vasp/README b/examples/COUPLE/lammps_vasp/README index e942d52535..d81a5326e6 100644 --- a/examples/COUPLE/lammps_vasp/README +++ b/examples/COUPLE/lammps_vasp/README @@ -1,8 +1,8 @@ Sample LAMMPS MD wrapper on VASP quantum DFT via client/server coupling -See the MESSAGE package (doc/Section_messages.html#MESSAGE) and -Section_howto.html#howto10 for more details on how client/server +See the MESSAGE package documentation Build_extras.html#message +and Build_extras.html#message for more details on how client/server coupling works in LAMMPS. In this dir, the vasp_wrap.py is a wrapper on the VASP quantum DFT @@ -134,16 +134,16 @@ background. File mode of messaging: -% mpirun -np 1 lmp_mpi -v mode file < in.client.W +% mpirun -np 1 lmp_mpi -v mode file -in in.client.W % python vasp_wrap.py file POSCAR_W -% mpirun -np 2 lmp_mpi -v mode file < in.client.W +% mpirun -np 2 lmp_mpi -v mode file -in in.client.W % python vasp_wrap.py file POSCAR_W ZMQ mode of messaging: -% mpirun -np 1 lmp_mpi -v mode zmq < in.client.W +% mpirun -np 1 lmp_mpi -v mode zmq -in in.client.W % python vasp_wrap.py zmq POSCAR_W -% mpirun -np 2 lmp_mpi -v mode zmq < in.client.W +% mpirun -np 2 lmp_mpi -v mode zmq -in in.client.W % python vasp_wrap.py zmq POSCAR_W diff --git a/examples/COUPLE/multiple/multiple.cpp b/examples/COUPLE/multiple/multiple.cpp index c58c3c78a9..e61f17031f 100644 --- a/examples/COUPLE/multiple/multiple.cpp +++ b/examples/COUPLE/multiple/multiple.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/simple/simple.cpp b/examples/COUPLE/simple/simple.cpp index 8660dfa656..f5ce7d91f3 100644 --- a/examples/COUPLE/simple/simple.cpp +++ b/examples/COUPLE/simple/simple.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/examples/COUPLE/simple/simple.f90 b/examples/COUPLE/simple/simple.f90 index 660c5624b5..56b1534c40 100644 --- a/examples/COUPLE/simple/simple.f90 +++ b/examples/COUPLE/simple/simple.f90 @@ -116,12 +116,11 @@ PROGRAM f_driver natoms = NINT(lmp%get_natoms()) ALLOCATE(x(3*natoms)) - ! these calls are commented out, b/c libfwrapper.c - ! needs to be updated to use gather_atoms and scatter_atoms + ! these calls are commented out, because they are not interfaced yet - !CALL lammps_gather_atoms(ptr,'x',1,3,x) + !CALL lmp%gather_atoms('x',1,3,x) !x(1) = x(1) + epsilon - !CALL lammps_scatter_atoms(ptr,'x',1,3,x) + !CALL lmp%scatter_atoms('x',1,3,x) DEALLOCATE(x) diff --git a/examples/README b/examples/README index 2ec7dc7a82..b48e5cd00c 100644 --- a/examples/README +++ b/examples/README @@ -111,6 +111,7 @@ srd: stochastic rotation dynamics (SRD) particles as solvent steinhardt: Steinhardt-Nelson Q_l and W_l parameters usng orientorder/atom streitz: Streitz-Mintmire potential for Al2O3 tad: temperature-accelerated dynamics of vacancy diffusion in bulk Si +template: examples for using atom_style template and comparing to atom style molecular threebody: regression test input for a variety of manybody potentials vashishta: models using the Vashishta potential voronoi: Voronoi tesselation via compute voronoi/atom command @@ -179,7 +180,7 @@ the same simulation in different unit systems. The USER directory contains subdirectories of user-provided example scripts for ser packages. See the README files in those directories -for more info. See the doc/Section_start.html file for more info +for more info. See the doc/html/Build_package.html file for more info about installing and building user packages. The VISCOSITY directory has example scripts for computing the diff --git a/examples/USER/misc/ipi/README b/examples/USER/misc/ipi/README index c3ecdea88d..d093cea4c5 100644 --- a/examples/USER/misc/ipi/README +++ b/examples/USER/misc/ipi/README @@ -36,7 +36,7 @@ In a separate terminal, then, you should run LAMMPS compiled to provide fix_ipi functionalities. ```bash - $LAMMPS < in.graphene + $LAMMPS -in in.graphene ``` You can run multiple instances of LAMMPS if you want to exploit the diff --git a/examples/USER/smd/aluminum_strip_pull/aluminum_strip_pull.lmp b/examples/USER/smd/aluminum_strip_pull/in.aluminum_strip_pull similarity index 63% rename from examples/USER/smd/aluminum_strip_pull/aluminum_strip_pull.lmp rename to examples/USER/smd/aluminum_strip_pull/in.aluminum_strip_pull index 50b20a0787..280a66df8a 100644 --- a/examples/USER/smd/aluminum_strip_pull/aluminum_strip_pull.lmp +++ b/examples/USER/smd/aluminum_strip_pull/in.aluminum_strip_pull @@ -1,22 +1,21 @@ #################################################################################################### # -# TLSPH example: elongate a 2d strip of aluminum py pulling its ends apart +# TLSPH example: elongate a 2d strip of aluminum py pulling its ends apart # # unit system: GPa / mm / ms # #################################################################################################### - #################################################################################################### # MATERIAL PARAMETERS #################################################################################################### -variable E equal 70.0 # Young's modulus -variable nu equal 0.3 # Poisson ratio -variable rho equal 1 # initial mass density +variable E equal 70.0 # Young's modulus +variable nu equal 0.3 # Poisson ratio +variable rho equal 1 # initial mass density variable q1 equal 0.56 # standard artificial viscosity linear coefficient variable q2 equal 0.0 # standard artificial viscosity quadratic coefficient variable hg equal 10.0 # hourglass control coefficient -variable cp equal 1.0 # heat capacity of material -- not used here +variable cp equal 1.0 # heat capacity of material -- not used here variable JC_A equal 0.3241 # Johnson Cook parameters variable JC_B equal 0.1138 @@ -39,10 +38,10 @@ variable eosC6 equal 0.0 # INITIALIZE LAMMPS #################################################################################################### dimension 2 -units si +units si boundary sm sm p # simulation box boundaries atom_style smd -atom_modify map array +atom_modify map array comm_modify vel yes neigh_modify every 10 delay 0 check yes # re-build neighbor list every 10 steps newton off @@ -50,37 +49,36 @@ newton off #################################################################################################### # CREATE INITIAL GEOMETRY #################################################################################################### -variable l0 equal 1.0 # lattice spacing for creating particles -lattice sq ${l0} -region box block -10 10 -10 10 -0.1 0.1 units box -create_box 1 box -create_atoms 1 box -group tlsph type 1 - +variable l0 equal 1.0 # lattice spacing for creating particles +lattice sq ${l0} +region box block -10 10 -10 10 -0.1 0.1 units box +create_box 1 box +create_atoms 1 box +group tlsph type 1 #################################################################################################### # DISCRETIZATION PARAMETERS #################################################################################################### -variable h equal 2.01*${l0} # SPH smoothing kernel radius -variable vol_one equal ${l0}^2 # volume of one particle -- assuming unit thickness -variable skin equal ${h} # Verlet list range +variable h equal 2.01*${l0} # SPH smoothing kernel radius +variable vol_one equal ${l0}^2 # volume of one particle -- assuming unit thickness +variable skin equal ${h} # Verlet list range neighbor ${skin} bin -set group all volume ${vol_one} +set group all volume ${vol_one} set group all smd/mass/density ${rho} -set group all diameter ${h} # set SPH kernel radius +set group all diameter ${h} # set SPH kernel radius #################################################################################################### # DEFINE VELOCITY BOUNDARY CONDITIONS #################################################################################################### -variable vel0 equal 0.02 # pull velocity -region top block EDGE EDGE 9.0 EDGE EDGE EDGE units box -region bot block EDGE EDGE EDGE -9.1 EDGE EDGE units box +variable vel0 equal 0.02 # pull velocity +region top block EDGE EDGE 9.0 EDGE EDGE EDGE units box +region bot block EDGE EDGE EDGE -9.1 EDGE EDGE units box group top region top group bot region bot variable vel_up equal ${vel0}*(1.0-exp(-0.01*time)) variable vel_down equal -v_vel_up -fix veltop_fix top smd/setvelocity 0 v_vel_up 0 -fix velbot_fix bot smd/setvelocity 0 v_vel_down 0 +fix veltop_fix top smd/setvel 0 v_vel_up 0 +fix velbot_fix bot smd/setvel 0 v_vel_down 0 #################################################################################################### # INTERACTION PHYSICS / MATERIAL MODEL @@ -89,8 +87,8 @@ fix velbot_fix bot smd/setvelocity 0 v_vel_down 0 #################################################################################################### pair_style smd/tlsph pair_coeff 1 1 *COMMON ${rho} ${E} ${nu} ${q1} ${q2} ${hg} ${cp} & - *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} & - *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} & + *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} & + *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} & *FAILURE_MAX_PLASTIC_STRAIN 1.2 & *END @@ -104,36 +102,36 @@ fix integration_fix tlsph smd/integrate_tlsph # SPECIFY TRAJECTORY OUTPUT #################################################################################################### compute dt_atom all smd/tlsph/dt -compute p all smd/plastic/strain -compute epsdot all smd/plastic/strain/rate -compute S all smd/tlsph/stress # Cauchy stress tensor -compute D all smd/tlsph/strain/rate -compute E all smd/tlsph/strain -compute nn all smd/tlsph/num/neighs # number of neighbors for each particle +compute p all smd/plastic/strain +compute epsdot all smd/plastic/strain/rate +compute S all smd/tlsph/stress # Cauchy stress tensor +compute D all smd/tlsph/strain/rate +compute E all smd/tlsph/strain +compute nn all smd/tlsph/num/neighs # number of neighbors for each particle compute shape all smd/tlsph/shape -compute damage all smd/damage -dump dump_id all custom 100 dump.LAMMPS id type x y z & - c_S[1] c_S[2] c_S[3] c_S[4] c_S[5] c_S[6] c_S[7] c_nn c_p & - c_E[1] c_E[2] c_E[3] c_E[4] c_E[5] c_E[6] & - c_shape[1] c_shape[2] c_shape[3] c_shape[4] c_shape[5] c_shape[6] c_shape[7] & - c_D[1] c_D[2] c_D[4] c_damage radius c_epsdot & - vx vy vz c_dt_atom -dump_modify dump_id first yes +compute damage all smd/damage +dump dump_id all custom 100 dump.LAMMPS id type x y z & + c_S[1] c_S[2] c_S[3] c_S[4] c_S[5] c_S[6] c_S[7] c_nn c_p & + c_E[1] c_E[2] c_E[3] c_E[4] c_E[5] c_E[6] & + c_shape[1] c_shape[2] c_shape[3] c_shape[4] c_shape[5] c_shape[6] c_shape[7] & + c_D[1] c_D[2] c_D[4] c_damage radius c_epsdot & + vx vy vz c_dt_atom +dump_modify dump_id first yes #################################################################################################### # STATUS OUTPUT #################################################################################################### -variable stress equal 0.5*(f_velbot_fix[2]-f_veltop_fix[2])/20 -variable length equal xcm(top,y)-xcm(bot,y) -variable strain equal (v_length-${length})/${length} # engineering strain -variable time equal f_dtfix -fix stress_curve all print 10 "${time} ${strain} ${stress}" file stress_strain.dat screen no +variable stress equal 0.5*(f_velbot_fix[2]-f_veltop_fix[2])/20 +variable length equal xcm(top,y)-xcm(bot,y) +variable strain equal (v_length-${length})/${length} # engineering strain +variable time equal f_dtfix +fix stress_curve all print 10 "${time} ${strain} ${stress}" file stress_strain.dat screen no -thermo 100 -thermo_style custom step dt f_dtfix time v_strain +thermo 100 +thermo_style custom step dt f_dtfix time v_strain #################################################################################################### # RUN SIMULATION #################################################################################################### -#fix 2 all enforce2d -run 25000 +#fix 2 all enforce2d +run 2000 diff --git a/examples/USER/smd/aluminum_strip_pull/log.9Oct20.aluminum_strip_pull.g++.1 b/examples/USER/smd/aluminum_strip_pull/log.9Oct20.aluminum_strip_pull.g++.1 new file mode 100644 index 0000000000..a654c55772 --- /dev/null +++ b/examples/USER/smd/aluminum_strip_pull/log.9Oct20.aluminum_strip_pull.g++.1 @@ -0,0 +1,242 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +#################################################################################################### +# +# TLSPH example: elongate a 2d strip of aluminum py pulling its ends apart +# +# unit system: GPa / mm / ms +# +#################################################################################################### + +#################################################################################################### +# MATERIAL PARAMETERS +#################################################################################################### +variable E equal 70.0 # Young's modulus +variable nu equal 0.3 # Poisson ratio +variable rho equal 1 # initial mass density +variable q1 equal 0.56 # standard artificial viscosity linear coefficient +variable q2 equal 0.0 # standard artificial viscosity quadratic coefficient +variable hg equal 10.0 # hourglass control coefficient +variable cp equal 1.0 # heat capacity of material -- not used here + +variable JC_A equal 0.3241 # Johnson Cook parameters +variable JC_B equal 0.1138 +variable JC_N equal 0.42 +variable JC_C equal 0 #0.002 +variable JC_M equal 1.34 +variable JC_epsdot0 equal 1.0e-3 # 1/s = 1/(1000 ms) +variable Troom equal 298.15 +variable Tmelt equal 500.15 + +variable eosC0 equal 0.0 # Polynomial EOS parameters +variable eosC1 equal 74.2 +variable eosC2 equal 60.5 +variable eosC3 equal 36.5 +variable eosC4 equal 1.96 +variable eosC5 equal 0.0 +variable eosC6 equal 0.0 + +#################################################################################################### +# INITIALIZE LAMMPS +#################################################################################################### +dimension 2 +units si +boundary sm sm p # simulation box boundaries +atom_style smd +atom_modify map array +comm_modify vel yes +neigh_modify every 10 delay 0 check yes # re-build neighbor list every 10 steps +newton off + +#################################################################################################### +# CREATE INITIAL GEOMETRY +#################################################################################################### +variable l0 equal 1.0 # lattice spacing for creating particles +lattice sq ${l0} +lattice sq 1 +Lattice spacing in x,y,z = 1.0000000 1.0000000 1.0000000 +region box block -10 10 -10 10 -0.1 0.1 units box +create_box 1 box +Created orthogonal box = (-10.000000 -10.000000 -0.1) to (10.000000 10.000000 0.1) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + create_atoms CPU = 0.001 seconds +group tlsph type 1 +400 atoms in group tlsph + +#################################################################################################### +# DISCRETIZATION PARAMETERS +#################################################################################################### +variable h equal 2.01*${l0} # SPH smoothing kernel radius +variable h equal 2.01*1 +variable vol_one equal ${l0}^2 # volume of one particle -- assuming unit thickness +variable vol_one equal 1^2 +variable skin equal ${h} # Verlet list range +variable skin equal 2.01 +neighbor ${skin} bin +neighbor 2.01 bin +set group all volume ${vol_one} +set group all volume 1 +Setting atom values ... + 400 settings made for volume +set group all smd/mass/density ${rho} +set group all smd/mass/density 1 +Setting atom values ... + 400 settings made for smd/mass/density +set group all diameter ${h} # set SPH kernel radius +set group all diameter 2.01 +Setting atom values ... + 400 settings made for diameter + +#################################################################################################### +# DEFINE VELOCITY BOUNDARY CONDITIONS +#################################################################################################### +variable vel0 equal 0.02 # pull velocity +region top block EDGE EDGE 9.0 EDGE EDGE EDGE units box +region bot block EDGE EDGE EDGE -9.1 EDGE EDGE units box +group top region top +20 atoms in group top +group bot region bot +20 atoms in group bot +variable vel_up equal ${vel0}*(1.0-exp(-0.01*time)) +variable vel_up equal 0.02*(1.0-exp(-0.01*time)) +variable vel_down equal -v_vel_up +fix veltop_fix top smd/setvel 0 v_vel_up 0 +fix velbot_fix bot smd/setvel 0 v_vel_down 0 + +#################################################################################################### +# INTERACTION PHYSICS / MATERIAL MODEL +# We use polynomial EOS for the pressure and the Johnson Cook strength model +# An integration point fails (cannot support tension anymore) if the plastic strain exceeds 0.5. +#################################################################################################### +pair_style smd/tlsph +pair_coeff 1 1 *COMMON ${rho} ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 ${nu} ${q1} ${q2} ${hg} ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 ${q1} ${q2} ${hg} ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 ${q2} ${hg} ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 ${hg} ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 0.42 ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 0.42 0 ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 0.42 0 0.001 ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 0.42 0 0.001 298.15 ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 0.42 0 0.001 298.15 500.15 ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 0.42 0 0.001 298.15 500.15 1.34 *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END + +#################################################################################################### +# TIME INTEGRATION +#################################################################################################### +fix dtfix tlsph smd/adjust_dt 0.1 # dynamically adjust time increment every step +fix integration_fix tlsph smd/integrate_tlsph + +#################################################################################################### +# SPECIFY TRAJECTORY OUTPUT +#################################################################################################### +compute dt_atom all smd/tlsph/dt +compute p all smd/plastic/strain +compute epsdot all smd/plastic/strain/rate +compute S all smd/tlsph/stress # Cauchy stress tensor +compute D all smd/tlsph/strain/rate +compute E all smd/tlsph/strain +compute nn all smd/tlsph/num/neighs # number of neighbors for each particle +compute shape all smd/tlsph/shape +compute damage all smd/damage +dump dump_id all custom 100 dump.LAMMPS id type x y z c_S[1] c_S[2] c_S[3] c_S[4] c_S[5] c_S[6] c_S[7] c_nn c_p c_E[1] c_E[2] c_E[3] c_E[4] c_E[5] c_E[6] c_shape[1] c_shape[2] c_shape[3] c_shape[4] c_shape[5] c_shape[6] c_shape[7] c_D[1] c_D[2] c_D[4] c_damage radius c_epsdot vx vy vz c_dt_atom +dump_modify dump_id first yes + +#################################################################################################### +# STATUS OUTPUT +#################################################################################################### +variable stress equal 0.5*(f_velbot_fix[2]-f_veltop_fix[2])/20 +variable length equal xcm(top,y)-xcm(bot,y) +variable strain equal (v_length-${length})/${length} # engineering strain +variable strain equal (v_length-19)/${length} +variable strain equal (v_length-19)/19 +variable time equal f_dtfix +fix stress_curve all print 10 "${time} ${strain} ${stress}" file stress_strain.dat screen no + +thermo 100 +thermo_style custom step dt f_dtfix time v_strain + +#################################################################################################### +# RUN SIMULATION +#################################################################################################### +#fix 2 all enforce2d +run 2000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.02 + ghost atom cutoff = 4.02 + binsize = 2.01, bins = 10 10 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair smd/tlsph, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/2d/newtoff + bin: standard + +TLSPH neighbors: + max # of neighbors for a single particle = 12 + average # of neighbors/particle in group tlsph = 11.01 +Per MPI rank memory allocation (min/avg/max) = 30.47 | 30.47 | 30.47 Mbytes +Step Dt f_dtfix Time v_strain + 0 1e-16 0 0 0 + 100 0.020705726 2.0498925 2.0705726 4.436443e-05 + 200 0.01898385 4.0324033 3.79677 0.00016515223 + 300 0.019051906 5.9333066 5.7155717 0.00035049273 + 400 0.018996472 7.8305099 7.5985889 0.00060670224 + 500 0.019027435 9.73206 9.5137174 0.000934622 + 600 0.019051342 11.6361 11.430805 0.001332781 + 700 0.019065137 13.54205 13.345596 0.0017999344 + 800 0.019077723 15.449268 15.262178 0.0023347057 + 900 0.019085073 17.357448 17.176565 0.0029358076 + 1000 0.019092376 19.266354 19.092376 0.0036019613 + 1100 0.018942457 21.168409 20.836702 0.0043265389 + 1200 0.017710951 22.995927 21.253142 0.0050558892 + 1300 0.018403356 24.84804 23.924363 0.0058616451 + 1400 0.0186654 26.710384 26.13156 0.0067328424 + 1500 0.019022154 28.58178 28.533231 0.0076688571 + 1600 0.018562934 30.467266 29.700694 0.0086745455 + 1700 0.020657894 32.34779 35.118419 0.0097303803 + 1800 0.018013596 34.258245 32.424473 0.01087327 + 1900 0.018883512 36.128876 35.878672 0.012024842 + 2000 0.01899594 37.998637 37.99188 0.013227222 +Loop time of 1.35888 on 1 procs for 2000 steps with 400 atoms + +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2722 | 1.2722 | 1.2722 | 0.0 | 93.62 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 +Output | 0.063841 | 0.063841 | 0.063841 | 0.0 | 4.70 +Modify | 0.021427 | 0.021427 | 0.021427 | 0.0 | 1.58 +Other | | 0.001282 | | | 0.09 + +Nlocal: 400.000 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 8054.00 ave 8054 max 8054 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8054 +Ave neighs/atom = 20.135000 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/USER/smd/aluminum_strip_pull/log.9Oct20.aluminum_strip_pull.g++.4 b/examples/USER/smd/aluminum_strip_pull/log.9Oct20.aluminum_strip_pull.g++.4 new file mode 100644 index 0000000000..fedbf094e4 --- /dev/null +++ b/examples/USER/smd/aluminum_strip_pull/log.9Oct20.aluminum_strip_pull.g++.4 @@ -0,0 +1,242 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +#################################################################################################### +# +# TLSPH example: elongate a 2d strip of aluminum py pulling its ends apart +# +# unit system: GPa / mm / ms +# +#################################################################################################### + +#################################################################################################### +# MATERIAL PARAMETERS +#################################################################################################### +variable E equal 70.0 # Young's modulus +variable nu equal 0.3 # Poisson ratio +variable rho equal 1 # initial mass density +variable q1 equal 0.56 # standard artificial viscosity linear coefficient +variable q2 equal 0.0 # standard artificial viscosity quadratic coefficient +variable hg equal 10.0 # hourglass control coefficient +variable cp equal 1.0 # heat capacity of material -- not used here + +variable JC_A equal 0.3241 # Johnson Cook parameters +variable JC_B equal 0.1138 +variable JC_N equal 0.42 +variable JC_C equal 0 #0.002 +variable JC_M equal 1.34 +variable JC_epsdot0 equal 1.0e-3 # 1/s = 1/(1000 ms) +variable Troom equal 298.15 +variable Tmelt equal 500.15 + +variable eosC0 equal 0.0 # Polynomial EOS parameters +variable eosC1 equal 74.2 +variable eosC2 equal 60.5 +variable eosC3 equal 36.5 +variable eosC4 equal 1.96 +variable eosC5 equal 0.0 +variable eosC6 equal 0.0 + +#################################################################################################### +# INITIALIZE LAMMPS +#################################################################################################### +dimension 2 +units si +boundary sm sm p # simulation box boundaries +atom_style smd +atom_modify map array +comm_modify vel yes +neigh_modify every 10 delay 0 check yes # re-build neighbor list every 10 steps +newton off + +#################################################################################################### +# CREATE INITIAL GEOMETRY +#################################################################################################### +variable l0 equal 1.0 # lattice spacing for creating particles +lattice sq ${l0} +lattice sq 1 +Lattice spacing in x,y,z = 1.0000000 1.0000000 1.0000000 +region box block -10 10 -10 10 -0.1 0.1 units box +create_box 1 box +Created orthogonal box = (-10.000000 -10.000000 -0.1) to (10.000000 10.000000 0.1) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + create_atoms CPU = 0.000 seconds +group tlsph type 1 +400 atoms in group tlsph + +#################################################################################################### +# DISCRETIZATION PARAMETERS +#################################################################################################### +variable h equal 2.01*${l0} # SPH smoothing kernel radius +variable h equal 2.01*1 +variable vol_one equal ${l0}^2 # volume of one particle -- assuming unit thickness +variable vol_one equal 1^2 +variable skin equal ${h} # Verlet list range +variable skin equal 2.01 +neighbor ${skin} bin +neighbor 2.01 bin +set group all volume ${vol_one} +set group all volume 1 +Setting atom values ... + 400 settings made for volume +set group all smd/mass/density ${rho} +set group all smd/mass/density 1 +Setting atom values ... + 400 settings made for smd/mass/density +set group all diameter ${h} # set SPH kernel radius +set group all diameter 2.01 +Setting atom values ... + 400 settings made for diameter + +#################################################################################################### +# DEFINE VELOCITY BOUNDARY CONDITIONS +#################################################################################################### +variable vel0 equal 0.02 # pull velocity +region top block EDGE EDGE 9.0 EDGE EDGE EDGE units box +region bot block EDGE EDGE EDGE -9.1 EDGE EDGE units box +group top region top +20 atoms in group top +group bot region bot +20 atoms in group bot +variable vel_up equal ${vel0}*(1.0-exp(-0.01*time)) +variable vel_up equal 0.02*(1.0-exp(-0.01*time)) +variable vel_down equal -v_vel_up +fix veltop_fix top smd/setvel 0 v_vel_up 0 +fix velbot_fix bot smd/setvel 0 v_vel_down 0 + +#################################################################################################### +# INTERACTION PHYSICS / MATERIAL MODEL +# We use polynomial EOS for the pressure and the Johnson Cook strength model +# An integration point fails (cannot support tension anymore) if the plastic strain exceeds 0.5. +#################################################################################################### +pair_style smd/tlsph +pair_coeff 1 1 *COMMON ${rho} ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 ${nu} ${q1} ${q2} ${hg} ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 ${q1} ${q2} ${hg} ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 ${q2} ${hg} ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 ${hg} ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 ${cp} *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL ${eosC0} ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 ${eosC1} ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 ${eosC2} ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 ${eosC3} ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 ${eosC4} ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 ${eosC5} ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 ${eosC6} *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK ${JC_A} ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 ${JC_B} ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 ${JC_N} ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 0.42 ${JC_C} ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 0.42 0 ${JC_epsdot0} ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 0.42 0 0.001 ${Troom} ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 0.42 0 0.001 298.15 ${Tmelt} ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 0.42 0 0.001 298.15 500.15 ${JC_M} *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END +pair_coeff 1 1 *COMMON 1 70 0.3 0.56 0 10 1 *EOS_POLYNOMIAL 0 74.2 60.5 36.5 1.96 0 0 *JOHNSON_COOK 0.3241 0.1138 0.42 0 0.001 298.15 500.15 1.34 *FAILURE_MAX_PLASTIC_STRAIN 1.2 *END + +#################################################################################################### +# TIME INTEGRATION +#################################################################################################### +fix dtfix tlsph smd/adjust_dt 0.1 # dynamically adjust time increment every step +fix integration_fix tlsph smd/integrate_tlsph + +#################################################################################################### +# SPECIFY TRAJECTORY OUTPUT +#################################################################################################### +compute dt_atom all smd/tlsph/dt +compute p all smd/plastic/strain +compute epsdot all smd/plastic/strain/rate +compute S all smd/tlsph/stress # Cauchy stress tensor +compute D all smd/tlsph/strain/rate +compute E all smd/tlsph/strain +compute nn all smd/tlsph/num/neighs # number of neighbors for each particle +compute shape all smd/tlsph/shape +compute damage all smd/damage +dump dump_id all custom 100 dump.LAMMPS id type x y z c_S[1] c_S[2] c_S[3] c_S[4] c_S[5] c_S[6] c_S[7] c_nn c_p c_E[1] c_E[2] c_E[3] c_E[4] c_E[5] c_E[6] c_shape[1] c_shape[2] c_shape[3] c_shape[4] c_shape[5] c_shape[6] c_shape[7] c_D[1] c_D[2] c_D[4] c_damage radius c_epsdot vx vy vz c_dt_atom +dump_modify dump_id first yes + +#################################################################################################### +# STATUS OUTPUT +#################################################################################################### +variable stress equal 0.5*(f_velbot_fix[2]-f_veltop_fix[2])/20 +variable length equal xcm(top,y)-xcm(bot,y) +variable strain equal (v_length-${length})/${length} # engineering strain +variable strain equal (v_length-19)/${length} +variable strain equal (v_length-19)/19 +variable time equal f_dtfix +fix stress_curve all print 10 "${time} ${strain} ${stress}" file stress_strain.dat screen no + +thermo 100 +thermo_style custom step dt f_dtfix time v_strain + +#################################################################################################### +# RUN SIMULATION +#################################################################################################### +#fix 2 all enforce2d +run 2000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.02 + ghost atom cutoff = 4.02 + binsize = 2.01, bins = 10 10 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair smd/tlsph, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/2d/newtoff + bin: standard + +TLSPH neighbors: + max # of neighbors for a single particle = 12 + average # of neighbors/particle in group tlsph = 11.01 +Per MPI rank memory allocation (min/avg/max) = 30.42 | 30.43 | 30.44 Mbytes +Step Dt f_dtfix Time v_strain + 0 1e-16 0 0 0 + 100 0.020705726 2.0498925 2.0705726 4.436443e-05 + 200 0.01898385 4.0324033 3.79677 0.00016515223 + 300 0.019051906 5.9333066 5.7155717 0.00035049273 + 400 0.018996472 7.8305099 7.5985889 0.00060670224 + 500 0.019027435 9.73206 9.5137174 0.000934622 + 600 0.019051342 11.6361 11.430805 0.001332781 + 700 0.019065137 13.54205 13.345596 0.0017999344 + 800 0.019077723 15.449268 15.262178 0.0023347057 + 900 0.019085073 17.357448 17.176565 0.0029358076 + 1000 0.019092376 19.266354 19.092376 0.0036019613 + 1100 0.018942457 21.168409 20.836702 0.0043265389 + 1200 0.017710951 22.995927 21.253142 0.0050558892 + 1300 0.018403356 24.84804 23.924363 0.0058616452 + 1400 0.0186654 26.710384 26.13156 0.0067328424 + 1500 0.019022154 28.58178 28.533231 0.0076688571 + 1600 0.018562934 30.467266 29.700694 0.0086745455 + 1700 0.020657894 32.34779 35.118419 0.0097303803 + 1800 0.018013596 34.258245 32.424473 0.01087327 + 1900 0.018883511 36.128876 35.878671 0.012024842 + 2000 0.018995939 37.998637 37.991879 0.013227222 +Loop time of 0.443737 on 4 procs for 2000 steps with 400 atoms + +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.36926 | 0.37278 | 0.37567 | 0.4 | 84.01 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.013601 | 0.016496 | 0.018179 | 1.4 | 3.72 +Output | 0.018589 | 0.018805 | 0.019446 | 0.3 | 4.24 +Modify | 0.0314 | 0.034684 | 0.038016 | 1.3 | 7.82 +Other | | 0.0009738 | | | 0.22 + +Nlocal: 100.000 ave 100 max 100 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 110.250 ave 125 max 96 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 2373.00 ave 2373 max 2373 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9492 +Ave neighs/atom = 23.730000 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/smd/fluid_structure_interaction/fluid_structure_interaction.lmp b/examples/USER/smd/fluid_structure_interaction/in.fluid_structure_interaction similarity index 96% rename from examples/USER/smd/fluid_structure_interaction/fluid_structure_interaction.lmp rename to examples/USER/smd/fluid_structure_interaction/in.fluid_structure_interaction index e4f3ea603a..dee0917ed4 100644 --- a/examples/USER/smd/fluid_structure_interaction/fluid_structure_interaction.lmp +++ b/examples/USER/smd/fluid_structure_interaction/in.fluid_structure_interaction @@ -35,7 +35,7 @@ variable Cp equal 1.0 # heat capacity -- not used here #################################################################################################### # INITIALIZE LAMMPS #################################################################################################### -units si +units si dimension 2 boundary sm sm p atom_style smd @@ -53,7 +53,7 @@ variable l0 equal 0.05 # initial particle lattice spacing region box block 0 6 0 8 -0.01 0.01 units box create_box 3 box region water block 0.25 1 0.25 4 EDGE EDGE units box -region container block 0.15 5.85 0.15 8 -0.01 0.01 units box side out # container +region container block 0.15 5.85 0.15 8 -0.01 0.01 units box side out # container lattice sq ${l0} create_atoms 1 region water group water type 1 @@ -102,11 +102,11 @@ fix gfix all gravity -9.81 vector 0 1 0 # add gravity pair_style hybrid/overlay smd/ulsph *DENSITY_CONTINUITY *VELOCITY_GRADIENT *NO_GRADIENT_CORRECTION & smd/tlsph smd/hertz ${contact_scale} pair_coeff 1 1 smd/ulsph *COMMON ${rho_water} ${c0} ${q1} ${Cp} 0 & - *EOS_TAIT 7.0 & - *END + *EOS_TAIT 7.0 & + *END pair_coeff 2 2 smd/tlsph *COMMON ${rho_obj} ${E} ${nu} ${q1} ${q2} ${Hg} ${Cp} & *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} & - *EOS_LINEAR & + *EOS_LINEAR & *END pair_coeff 3 3 none pair_coeff 1 2 smd/hertz ${contact_stiffness} @@ -118,7 +118,7 @@ pair_coeff 2 2 smd/hertz ${contact_stiffness} # TIME INTEGRATION #################################################################################################### fix dtfix tlsph smd/adjust_dt 0.1 # dynamically adjust time increment every step -fix integration_fix_water water smd/integrate_ulsph adjust_radius 1.01 10 15 +fix integration_fix_water water smd/integrate_ulsph adjust_radius 1.01 10 15 fix integration_fix_solids solids smd/integrate_tlsph #################################################################################################### @@ -150,7 +150,5 @@ thermo_modify lost ignore #################################################################################################### # RUN SIMULATION #################################################################################################### -fix balance_fix all balance 1000 0.9 rcb # load balancing for MPI -run 40000 - - +fix balance_fix all balance 500 0.9 rcb # load balancing for MPI +run 10000 diff --git a/examples/USER/smd/fluid_structure_interaction/log.9Oct20.fluid_structure_interaction.g++.1 b/examples/USER/smd/fluid_structure_interaction/log.9Oct20.fluid_structure_interaction.g++.1 new file mode 100644 index 0000000000..2dcd75b0c4 --- /dev/null +++ b/examples/USER/smd/fluid_structure_interaction/log.9Oct20.fluid_structure_interaction.g++.1 @@ -0,0 +1,369 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +#################################################################################################### +# +# combined TLSPH / ULSPH example +# +# A column of water is placed in a container and allowed to collapse unter the +# influence of gravity. Several solid objects are also placed in the container. +# The water flow pushes the solid objects around until the system comes to halt due to +# viscous damping. The solid objects have a lower mass density than water and finally float on +# the water surface. +# +# Water is modelled using the Updated Lagrangian formalism. Solid bodies are modelled using the +# Total Lagrangian formalism. Contact forces between container, solid bodies, and water prevent +# mutual penetration of these physical entities. +# +# unit system: GPa / mm / ms +# +#################################################################################################### + +#################################################################################################### +# MATERIAL PARAMETERS +#################################################################################################### +variable rho_water equal 1000 # mass density water +variable rho_obj equal 300 # mass density solid objects +variable c0 equal 10.0 # speed of sound for water +variable E equal 5*${c0}*${c0}*${rho_water} # Young's modulus for solid objects +variable E equal 5*10*${c0}*${rho_water} +variable E equal 5*10*10*${rho_water} +variable E equal 5*10*10*1000 +variable nu equal 0.3 # Poisson ratio for solid objects +variable sigma_yield equal 0.1*${E} # plastic yield stress for solid objects +variable sigma_yield equal 0.1*500000 +variable hardening_parameter equal 0 # plastic hardening parameter for solid objects +variable contact_stiffness equal 2.5*${c0}^2*${rho_water} # contact force amplitude +variable contact_stiffness equal 2.5*10^2*${rho_water} +variable contact_stiffness equal 2.5*10^2*1000 +variable q1 equal 1.0 # artificial viscosity +variable q2 equal 0.0 # artificial viscosity +variable Hg equal 10 # Hourglass control coefficient for solid objects +variable Cp equal 1.0 # heat capacity -- not used here + +#################################################################################################### +# INITIALIZE LAMMPS +#################################################################################################### +units si +dimension 2 +boundary sm sm p +atom_style smd +neigh_modify every 5 delay 0 check yes +comm_modify vel yes +newton off +atom_modify map array +comm_style tiled + +#################################################################################################### +# CREATE INITIAL GEOMETRY +#################################################################################################### +# create simulation box, a container, and a water column +variable l0 equal 0.05 # initial particle lattice spacing +region box block 0 6 0 8 -0.01 0.01 units box +create_box 3 box +Created orthogonal box = (0.0000000 0.0000000 -0.01) to (6.0000000 8.0000000 0.01) + 1 by 1 by 1 MPI processor grid +region water block 0.25 1 0.25 4 EDGE EDGE units box +region container block 0.15 5.85 0.15 8 -0.01 0.01 units box side out # container +lattice sq ${l0} +lattice sq 0.05 +Lattice spacing in x,y,z = 0.05 0.05 0.05 +create_atoms 1 region water +Created 1216 atoms + create_atoms CPU = 0.001 seconds +group water type 1 +1216 atoms in group water +create_atoms 3 region container +Created 1302 atoms + create_atoms CPU = 0.003 seconds +group container type 3 +1302 atoms in group container + +# create some solid objects to be pushed around +region obj1 prism 2 2.6 0.25 0.85 EDGE EDGE 0.3 0 0 units box +region obj2 block 3 3.6 0.25 0.85 EDGE EDGE units box +region obj3 sphere 4.3 0.5 0 0.25 units box +create_atoms 2 region obj1 +Created 146 atoms + create_atoms CPU = 0.000 seconds +create_atoms 2 region obj2 +Created 156 atoms + create_atoms CPU = 0.000 seconds +create_atoms 2 region obj3 +Created 77 atoms + create_atoms CPU = 0.000 seconds +group solids type 2 +379 atoms in group solids +group tlsph type 2 +379 atoms in group tlsph + +#################################################################################################### +# DISCRETIZATION PARAMETERS +#################################################################################################### +variable h equal 2.5*${l0} # SPH kernel diameter +variable h equal 2.5*0.05 +variable vol_one equal ${l0}^2 # initial particle volume for 2d simulation +variable vol_one equal 0.05^2 +set group all diameter ${h} +set group all diameter 0.125 +Setting atom values ... + 2897 settings made for diameter +set group all smd/contact/radius ${l0} +set group all smd/contact/radius 0.05 +Setting atom values ... + 2897 settings made for smd/contact/radius +set group all volume ${vol_one} +set group all volume 0.0025 +Setting atom values ... + 2897 settings made for volume +set group all smd/mass/density ${rho_water} +set group all smd/mass/density 1000 +Setting atom values ... + 2897 settings made for smd/mass/density +set group solids smd/mass/density ${rho_obj} +set group solids smd/mass/density 300 +Setting atom values ... + 379 settings made for smd/mass/density +variable contact_scale equal 1.5 # scale factor to increase contact gap between bodies +variable skin equal ${h} # Verlet list range +variable skin equal 0.125 +neighbor ${skin} bin +neighbor 0.125 bin + +#################################################################################################### +# DEFINE BOUNDARY CONDITIONS +# +# note that the the particles constituting the container are simply not integrated in time, +# thus these particles never move. This is equivalent to a fixed displacement boundary condition. +#################################################################################################### +fix gfix all gravity -9.81 vector 0 1 0 # add gravity + +#################################################################################################### +# INTERACTION PHYSICS / MATERIAL MODEL +# 3 different pair styles are used: +# - updated Lagrangian SPH for water +# - total Lagrangian SPH for solid objects +# - a repulsive Hertzian potential for contact forces between different physical bodies +#################################################################################################### +pair_style hybrid/overlay smd/ulsph *DENSITY_CONTINUITY *VELOCITY_GRADIENT *NO_GRADIENT_CORRECTION smd/tlsph smd/hertz ${contact_scale} +pair_style hybrid/overlay smd/ulsph *DENSITY_CONTINUITY *VELOCITY_GRADIENT *NO_GRADIENT_CORRECTION smd/tlsph smd/hertz 1.5 +pair_coeff 1 1 smd/ulsph *COMMON ${rho_water} ${c0} ${q1} ${Cp} 0 *EOS_TAIT 7.0 *END +pair_coeff 1 1 smd/ulsph *COMMON 1000 ${c0} ${q1} ${Cp} 0 *EOS_TAIT 7.0 *END +pair_coeff 1 1 smd/ulsph *COMMON 1000 10 ${q1} ${Cp} 0 *EOS_TAIT 7.0 *END +pair_coeff 1 1 smd/ulsph *COMMON 1000 10 1 ${Cp} 0 *EOS_TAIT 7.0 *END +pair_coeff 1 1 smd/ulsph *COMMON 1000 10 1 1 0 *EOS_TAIT 7.0 *END +pair_coeff 2 2 smd/tlsph *COMMON ${rho_obj} ${E} ${nu} ${q1} ${q2} ${Hg} ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 ${E} ${nu} ${q1} ${q2} ${Hg} ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 ${nu} ${q1} ${q2} ${Hg} ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 ${q1} ${q2} ${Hg} ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 1 ${q2} ${Hg} ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 1 0 ${Hg} ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 1 0 10 ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 1 0 10 1 *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 1 0 10 1 *STRENGTH_LINEAR_PLASTIC 50000 ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 1 0 10 1 *STRENGTH_LINEAR_PLASTIC 50000 0 *EOS_LINEAR *END +pair_coeff 3 3 none +pair_coeff 1 2 smd/hertz ${contact_stiffness} +pair_coeff 1 2 smd/hertz 250000 +pair_coeff 1 3 smd/hertz ${contact_stiffness} +pair_coeff 1 3 smd/hertz 250000 +pair_coeff 2 3 smd/hertz ${contact_stiffness} +pair_coeff 2 3 smd/hertz 250000 +pair_coeff 2 2 smd/hertz ${contact_stiffness} +pair_coeff 2 2 smd/hertz 250000 + +#################################################################################################### +# TIME INTEGRATION +#################################################################################################### +fix dtfix tlsph smd/adjust_dt 0.1 # dynamically adjust time increment every step +fix integration_fix_water water smd/integrate_ulsph adjust_radius 1.01 10 15 +fix integration_fix_solids solids smd/integrate_tlsph + +#################################################################################################### +# SPECIFY TRAJECTORY OUTPUT +#################################################################################################### +compute eint all smd/internal/energy +compute contact_radius all smd/contact/radius +compute S solids smd/tlsph/stress +compute nn water smd/ulsph/num/neighs +compute epl solids smd/plastic/strain +compute vol all smd/vol +compute rho all smd/rho + +dump dump_id all custom 100 dump.LAMMPS id type x y fx fy vx vy c_eint c_contact_radius mol c_S[1] c_S[2] c_S[4] mass radius c_epl c_vol c_rho c_nn proc +dump_modify dump_id first yes + + +#################################################################################################### +# STATUS OUTPUT +#################################################################################################### +compute alleint all reduce sum c_eint +variable etot equal pe+ke+c_alleint+f_gfix # total energy of the system +thermo 100 +thermo_style custom step ke pe v_etot c_alleint f_dtfix dt +thermo_modify lost ignore + +#################################################################################################### +# RUN SIMULATION +#################################################################################################### +fix balance_fix all balance 500 0.9 rcb # load balancing for MPI +run 10000 +Neighbor list info ... + update every 5 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.25 + ghost atom cutoff = 0.25 + binsize = 0.125, bins = 49 65 1 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair smd/ulsph, perpetual, skip from (4) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (2) pair smd/tlsph, perpetual, skip from (4) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (3) pair smd/hertz, perpetual, skip from (4) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (4) neighbor class addition, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/2d/newtoff + bin: standard + +TLSPH neighbors: + max # of neighbors for a single particle = 20 + average # of neighbors/particle in group tlsph = 16.1953 +Per MPI rank memory allocation (min/avg/max) = 33.92 | 33.92 | 33.92 Mbytes +Step KinEng PotEng v_etot c_alleint f_dtfix Dt + 0 0 2061.4431 160890.25 0 0 1e-16 + 100 110.38483 1974.0319 160890.91 83.958227 0.025850826 0.00026152059 + 200 410.9998 1980.3731 160890.98 96.652105 0.052002352 0.00026164496 + 300 862.92747 2032.91 160890.79 103.49371 0.078169741 0.00026169298 + 400 1475.0476 2060.9237 160890.74 132.98616 0.10434325 0.00026167602 + 500 2222.5964 2085.0285 160890.87 179.57 0.13051706 0.00026168892 + 600 3094.6488 2120.0243 160890.99 242.61995 0.1566886 0.00026173387 + 700 4105.8784 2146.5075 160891.07 325.53014 0.18285775 0.00026171391 + 800 5247.7398 2172.2379 160891.16 425.42573 0.20902811 0.00026168535 + 900 6499.9584 2205.5968 160891.26 542.68096 0.2351982 0.00026169831 + 1000 7860.7882 2232.9696 160891.28 673.519 0.2613694 0.00026172796 + 1100 9341.2891 2236.5819 160891.32 809.66021 0.28754068 0.00026172733 + 1200 10912.001 2237.9563 160891.42 957.43887 0.31371344 0.00026172798 + 1300 12552.004 2245.8632 160891.59 1132.7199 0.33988625 0.0002617283 + 1400 14246.853 2262.0913 160891.8 1347.5916 0.36605911 0.00026172825 + 1500 15866.379 2366.879 160892.63 1639.1772 0.39219431 0.00026009533 + 1600 17341.368 2517.4637 160893.05 2086.5435 0.41827701 0.00026165088 + 1700 18867.401 2571.2558 160893.24 2594.7072 0.44444158 0.00026137908 + 1800 20459.221 2547.2114 160893.12 3092.9812 0.47060324 0.0002617438 + 1900 21960.773 2564.3855 160893.58 3629.442 0.49677656 0.00026172693 + 2000 23319.918 2622.9544 160893.92 4259.9621 0.52294912 0.00026172494 + 2100 24377.644 2882.5329 160894.56 4973.9483 0.54911541 0.00026137954 + 2200 25430.827 3039.9698 160895.1 5752.9782 0.57521248 0.00026087071 + 2300 26271.379 3123.1708 160895.67 6746.5541 0.60135585 0.00026159423 + 2400 27059.111 3139.5429 160895.59 7742.1161 0.6275021 0.00026160385 + 2500 27508.933 3368.076 160895.85 8718.2215 0.65366646 0.00026162198 + 2600 28094.936 3418.1261 160894.07 9562.0049 0.67981916 0.0002615721 + 2700 28787.355 3310.3589 160893.77 10267.434 0.70597716 0.0002615586 + 2800 29336.45 3297.5857 160893.38 10825.402 0.73214103 0.00026174244 + 2900 29991.889 3179.6992 160891.61 11184.363 0.75818764 0.00025998806 + 3000 30688.958 3013.4253 160891.61 11366.212 0.78428218 0.00026137377 + 3100 31326.322 2795.4081 160891.15 11492.417 0.81040043 0.00026111003 + 3200 31847.633 2617.773 160890.98 11569.31 0.83655938 0.00026139625 + 3300 32313.831 2444.1933 160890.95 11616.693 0.86271621 0.00026157968 + 3400 32691.546 2310.6105 160890.99 11674.542 0.88887621 0.00026144794 + 3500 32192.445 2870.8241 160890.46 11913.837 0.9150388 0.00026154188 + 3600 32817.36 2517.3965 160895.3 11970.017 0.94119262 0.00026171503 + 3700 31147.98 3146.4192 160888.4 13325.589 0.96476165 0.00020512804 + 3800 29823.459 3988.1418 160898.94 14208.015 0.99059864 0.00025968427 + 3900 28452.626 4228.8969 160905.02 15702.514 1.0158802 0.00024057395 + 4000 27568.981 4385.2884 160905.71 16683.879 1.0396349 0.0002605873 + 4100 27240.819 3813.649 160898.61 17767.991 1.0655522 0.00025821485 + 4200 27150.863 3629.3834 160898.28 18107.953 1.0914009 0.00026010449 + 4300 27134.331 2948.4054 160896.47 18664.208 1.1173095 0.00026013826 + 4400 26571.162 2794.6958 160895.88 19130.289 1.1431826 0.00025962739 + 4500 25871.24 2841.0684 160895.94 19484.233 1.1691267 0.00025898302 + 4600 25449.245 2662.3591 160894.92 19770.669 1.1950856 0.00025957714 + 4700 25225.6 2401.4379 160896.04 19959.29 1.2210258 0.00025930411 + 4800 24363.351 2394.7252 160897.91 20568.393 1.2469465 0.00025909397 + 4900 23268.777 2558.0367 160897.79 21275.551 1.272844 0.00025888676 + 5000 22039.476 2810.8742 160898.56 22035.37 1.2987289 0.0002588652 + 5100 20669.517 2910.051 160899.73 23055.916 1.3246192 0.00025893693 + 5200 19036.065 3098.8498 160899.79 24164.997 1.3505143 0.00025894764 + 5300 17399.525 3280.7348 160898.46 25169.697 1.376407 0.00025890002 + 5400 16126.916 3392.9894 160896.37 25743.497 1.4023122 0.00025923267 + 5500 15388.847 3177.435 160894.77 25962.578 1.4282294 0.00025912999 + 5600 14980.948 2724.2506 160894.07 25957.678 1.4541406 0.00025905524 + 5700 14384.933 2438.1412 160894.21 25895.334 1.4800347 0.00025890247 + 5800 13543.66 2288.3169 160894.71 25919.508 1.5059251 0.00025889292 + 5900 12600.42 2192.65 160894.98 26013.86 1.5318119 0.00025882608 + 6000 11648.248 2143.9198 160894.96 26130.569 1.5576947 0.00025883277 + 6100 10761.864 2121.7963 160894.92 26241.411 1.5835774 0.00025882777 + 6200 9959.5714 2120.1236 160894.95 26348.925 1.6094602 0.00025882797 + 6300 9237.1394 2135.2961 160894.96 26461.367 1.635343 0.00025882787 + 6400 8583.6115 2168.4548 160894.99 26576.994 1.6612257 0.00025882781 + 6500 7963.7449 2220.8972 160895.15 26712.75 1.6871085 0.00025882777 + 6600 7357.548 2285.6468 160895.27 26877.932 1.7129913 0.00025882809 + 6700 6773.6754 2354.0802 160895.3 27059.723 1.7388741 0.00025882734 + 6800 6253.0571 2397.1912 160895.22 27237.433 1.7647569 0.00025882765 + 6900 5832.7247 2402.7609 160895 27380.969 1.7906397 0.00025882771 + 7000 5516.4297 2378.9422 160894.75 27476.491 1.8165224 0.00025882773 + 7100 5271.1627 2357.0086 160894.57 27525.724 1.8424099 0.00025901825 + 7200 5096.0631 2300.66 160894.64 27569.84 1.8683152 0.00025899781 + 7300 4969.7797 2232.2586 160894.64 27618.573 1.8942048 0.00025885715 + 7400 4869.8176 2188.5356 160894.71 27675.257 1.9200895 0.00025884712 + 7500 4808.727 2172.7763 160894.71 27740.697 1.945974 0.00025884589 + 7600 4539.9514 2287.6288 160895.88 27970.304 1.9718584 0.00025884503 + 7700 4529.6955 2235.6214 160895.4 28196.427 1.9977429 0.00025884464 + 7800 4477.9527 2348.3717 160895.47 28374.364 2.0236273 0.00025884449 + 7900 4288.2969 2488.4568 160895.53 28696.463 2.0495118 0.00025884444 + 8000 4153.7247 2662.9557 160896.02 28917.434 2.0753962 0.00025884442 + 8100 4178.1958 2575.103 160895.99 29186.715 2.1012807 0.00025884442 + 8200 4204.5618 2475.0301 160895.28 29450.605 2.1271651 0.00025884442 + 8300 4315.6439 2378.0932 160895.56 29647.245 2.1530496 0.00025884442 + 8400 4431.4266 2326.1925 160895.27 29835.155 2.178934 0.00025884442 + 8500 4628.3002 2311.6485 160895.03 29960.204 2.2048184 0.00025884442 + 8600 4893.5362 2313.4775 160895 30057.182 2.2307029 0.00025884442 + 8700 5243.973 2283.0985 160895.01 30156.886 2.2565873 0.00025884442 + 8800 5637.0332 2255.1708 160895.14 30272.664 2.2824718 0.00025884442 + 8900 6072.5792 2245.488 160895.16 30395.221 2.3083562 0.00025884442 + 9000 6512.8182 2274.8746 160895.33 30538.04 2.3342407 0.00025884442 + 9100 6874.6824 2372.6251 160895.6 30728.839 2.3601294 0.00025922655 + 9200 6883.7477 2587.4645 160896.82 31161.953 2.3860453 0.00025740259 + 9300 7629.5904 2328.0088 160895.79 31341.451 2.4118195 0.0002595483 + 9400 8020.8221 2296.2422 160895.88 31686.827 2.4376763 0.0002585237 + 9500 8406.9256 2366.0621 160895.73 31965.641 2.4635669 0.00025891925 + 9600 8806.1892 2441.5481 160895.85 32227.658 2.4894503 0.00025855469 + 9700 9031.0562 2619.8477 160897.08 32535.074 2.5153342 0.00025891516 + 9800 8813.7912 2933.735 160897.31 33097.937 2.5412258 0.0002589147 + 9900 8761.2124 2904.7802 160897.01 33694.449 2.5670974 0.00025891454 + 10000 8882.8711 2694.9889 160897.39 34132.839 2.5929888 0.00025891448 +Loop time of 26.9823 on 1 procs for 10000 steps with 2897 atoms + +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 24.759 | 24.759 | 24.759 | 0.0 | 91.76 +Neigh | 0.34705 | 0.34705 | 0.34705 | 0.0 | 1.29 +Comm | 0.0076244 | 0.0076244 | 0.0076244 | 0.0 | 0.03 +Output | 1.3042 | 1.3042 | 1.3042 | 0.0 | 4.83 +Modify | 0.49473 | 0.49473 | 0.49473 | 0.0 | 1.83 +Other | | 0.06985 | | | 0.26 + +Nlocal: 2897.00 ave 2897 max 2897 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 38433.0 ave 38433 max 38433 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 38433 +Ave neighs/atom = 13.266483 +Neighbor list builds = 286 +Dangerous builds = 0 +Total wall time: 0:00:27 diff --git a/examples/USER/smd/fluid_structure_interaction/log.9Oct20.fluid_structure_interaction.g++.4 b/examples/USER/smd/fluid_structure_interaction/log.9Oct20.fluid_structure_interaction.g++.4 new file mode 100644 index 0000000000..ed2b1db24e --- /dev/null +++ b/examples/USER/smd/fluid_structure_interaction/log.9Oct20.fluid_structure_interaction.g++.4 @@ -0,0 +1,369 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +#################################################################################################### +# +# combined TLSPH / ULSPH example +# +# A column of water is placed in a container and allowed to collapse unter the +# influence of gravity. Several solid objects are also placed in the container. +# The water flow pushes the solid objects around until the system comes to halt due to +# viscous damping. The solid objects have a lower mass density than water and finally float on +# the water surface. +# +# Water is modelled using the Updated Lagrangian formalism. Solid bodies are modelled using the +# Total Lagrangian formalism. Contact forces between container, solid bodies, and water prevent +# mutual penetration of these physical entities. +# +# unit system: GPa / mm / ms +# +#################################################################################################### + +#################################################################################################### +# MATERIAL PARAMETERS +#################################################################################################### +variable rho_water equal 1000 # mass density water +variable rho_obj equal 300 # mass density solid objects +variable c0 equal 10.0 # speed of sound for water +variable E equal 5*${c0}*${c0}*${rho_water} # Young's modulus for solid objects +variable E equal 5*10*${c0}*${rho_water} +variable E equal 5*10*10*${rho_water} +variable E equal 5*10*10*1000 +variable nu equal 0.3 # Poisson ratio for solid objects +variable sigma_yield equal 0.1*${E} # plastic yield stress for solid objects +variable sigma_yield equal 0.1*500000 +variable hardening_parameter equal 0 # plastic hardening parameter for solid objects +variable contact_stiffness equal 2.5*${c0}^2*${rho_water} # contact force amplitude +variable contact_stiffness equal 2.5*10^2*${rho_water} +variable contact_stiffness equal 2.5*10^2*1000 +variable q1 equal 1.0 # artificial viscosity +variable q2 equal 0.0 # artificial viscosity +variable Hg equal 10 # Hourglass control coefficient for solid objects +variable Cp equal 1.0 # heat capacity -- not used here + +#################################################################################################### +# INITIALIZE LAMMPS +#################################################################################################### +units si +dimension 2 +boundary sm sm p +atom_style smd +neigh_modify every 5 delay 0 check yes +comm_modify vel yes +newton off +atom_modify map array +comm_style tiled + +#################################################################################################### +# CREATE INITIAL GEOMETRY +#################################################################################################### +# create simulation box, a container, and a water column +variable l0 equal 0.05 # initial particle lattice spacing +region box block 0 6 0 8 -0.01 0.01 units box +create_box 3 box +Created orthogonal box = (0.0000000 0.0000000 -0.01) to (6.0000000 8.0000000 0.01) + 2 by 2 by 1 MPI processor grid +region water block 0.25 1 0.25 4 EDGE EDGE units box +region container block 0.15 5.85 0.15 8 -0.01 0.01 units box side out # container +lattice sq ${l0} +lattice sq 0.05 +Lattice spacing in x,y,z = 0.05 0.05 0.05 +create_atoms 1 region water +Created 1216 atoms + create_atoms CPU = 0.001 seconds +group water type 1 +1216 atoms in group water +create_atoms 3 region container +Created 1302 atoms + create_atoms CPU = 0.001 seconds +group container type 3 +1302 atoms in group container + +# create some solid objects to be pushed around +region obj1 prism 2 2.6 0.25 0.85 EDGE EDGE 0.3 0 0 units box +region obj2 block 3 3.6 0.25 0.85 EDGE EDGE units box +region obj3 sphere 4.3 0.5 0 0.25 units box +create_atoms 2 region obj1 +Created 146 atoms + create_atoms CPU = 0.000 seconds +create_atoms 2 region obj2 +Created 156 atoms + create_atoms CPU = 0.000 seconds +create_atoms 2 region obj3 +Created 77 atoms + create_atoms CPU = 0.000 seconds +group solids type 2 +379 atoms in group solids +group tlsph type 2 +379 atoms in group tlsph + +#################################################################################################### +# DISCRETIZATION PARAMETERS +#################################################################################################### +variable h equal 2.5*${l0} # SPH kernel diameter +variable h equal 2.5*0.05 +variable vol_one equal ${l0}^2 # initial particle volume for 2d simulation +variable vol_one equal 0.05^2 +set group all diameter ${h} +set group all diameter 0.125 +Setting atom values ... + 2897 settings made for diameter +set group all smd/contact/radius ${l0} +set group all smd/contact/radius 0.05 +Setting atom values ... + 2897 settings made for smd/contact/radius +set group all volume ${vol_one} +set group all volume 0.0025 +Setting atom values ... + 2897 settings made for volume +set group all smd/mass/density ${rho_water} +set group all smd/mass/density 1000 +Setting atom values ... + 2897 settings made for smd/mass/density +set group solids smd/mass/density ${rho_obj} +set group solids smd/mass/density 300 +Setting atom values ... + 379 settings made for smd/mass/density +variable contact_scale equal 1.5 # scale factor to increase contact gap between bodies +variable skin equal ${h} # Verlet list range +variable skin equal 0.125 +neighbor ${skin} bin +neighbor 0.125 bin + +#################################################################################################### +# DEFINE BOUNDARY CONDITIONS +# +# note that the the particles constituting the container are simply not integrated in time, +# thus these particles never move. This is equivalent to a fixed displacement boundary condition. +#################################################################################################### +fix gfix all gravity -9.81 vector 0 1 0 # add gravity + +#################################################################################################### +# INTERACTION PHYSICS / MATERIAL MODEL +# 3 different pair styles are used: +# - updated Lagrangian SPH for water +# - total Lagrangian SPH for solid objects +# - a repulsive Hertzian potential for contact forces between different physical bodies +#################################################################################################### +pair_style hybrid/overlay smd/ulsph *DENSITY_CONTINUITY *VELOCITY_GRADIENT *NO_GRADIENT_CORRECTION smd/tlsph smd/hertz ${contact_scale} +pair_style hybrid/overlay smd/ulsph *DENSITY_CONTINUITY *VELOCITY_GRADIENT *NO_GRADIENT_CORRECTION smd/tlsph smd/hertz 1.5 +pair_coeff 1 1 smd/ulsph *COMMON ${rho_water} ${c0} ${q1} ${Cp} 0 *EOS_TAIT 7.0 *END +pair_coeff 1 1 smd/ulsph *COMMON 1000 ${c0} ${q1} ${Cp} 0 *EOS_TAIT 7.0 *END +pair_coeff 1 1 smd/ulsph *COMMON 1000 10 ${q1} ${Cp} 0 *EOS_TAIT 7.0 *END +pair_coeff 1 1 smd/ulsph *COMMON 1000 10 1 ${Cp} 0 *EOS_TAIT 7.0 *END +pair_coeff 1 1 smd/ulsph *COMMON 1000 10 1 1 0 *EOS_TAIT 7.0 *END +pair_coeff 2 2 smd/tlsph *COMMON ${rho_obj} ${E} ${nu} ${q1} ${q2} ${Hg} ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 ${E} ${nu} ${q1} ${q2} ${Hg} ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 ${nu} ${q1} ${q2} ${Hg} ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 ${q1} ${q2} ${Hg} ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 1 ${q2} ${Hg} ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 1 0 ${Hg} ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 1 0 10 ${Cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 1 0 10 1 *STRENGTH_LINEAR_PLASTIC ${sigma_yield} ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 1 0 10 1 *STRENGTH_LINEAR_PLASTIC 50000 ${hardening_parameter} *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 300 500000 0.3 1 0 10 1 *STRENGTH_LINEAR_PLASTIC 50000 0 *EOS_LINEAR *END +pair_coeff 3 3 none +pair_coeff 1 2 smd/hertz ${contact_stiffness} +pair_coeff 1 2 smd/hertz 250000 +pair_coeff 1 3 smd/hertz ${contact_stiffness} +pair_coeff 1 3 smd/hertz 250000 +pair_coeff 2 3 smd/hertz ${contact_stiffness} +pair_coeff 2 3 smd/hertz 250000 +pair_coeff 2 2 smd/hertz ${contact_stiffness} +pair_coeff 2 2 smd/hertz 250000 + +#################################################################################################### +# TIME INTEGRATION +#################################################################################################### +fix dtfix tlsph smd/adjust_dt 0.1 # dynamically adjust time increment every step +fix integration_fix_water water smd/integrate_ulsph adjust_radius 1.01 10 15 +fix integration_fix_solids solids smd/integrate_tlsph + +#################################################################################################### +# SPECIFY TRAJECTORY OUTPUT +#################################################################################################### +compute eint all smd/internal/energy +compute contact_radius all smd/contact/radius +compute S solids smd/tlsph/stress +compute nn water smd/ulsph/num/neighs +compute epl solids smd/plastic/strain +compute vol all smd/vol +compute rho all smd/rho + +dump dump_id all custom 100 dump.LAMMPS id type x y fx fy vx vy c_eint c_contact_radius mol c_S[1] c_S[2] c_S[4] mass radius c_epl c_vol c_rho c_nn proc +dump_modify dump_id first yes + + +#################################################################################################### +# STATUS OUTPUT +#################################################################################################### +compute alleint all reduce sum c_eint +variable etot equal pe+ke+c_alleint+f_gfix # total energy of the system +thermo 100 +thermo_style custom step ke pe v_etot c_alleint f_dtfix dt +thermo_modify lost ignore + +#################################################################################################### +# RUN SIMULATION +#################################################################################################### +fix balance_fix all balance 500 0.9 rcb # load balancing for MPI +run 10000 +Neighbor list info ... + update every 5 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.25 + ghost atom cutoff = 0.25 + binsize = 0.125, bins = 49 65 1 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair smd/ulsph, perpetual, skip from (4) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (2) pair smd/tlsph, perpetual, skip from (4) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (3) pair smd/hertz, perpetual, skip from (4) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (4) neighbor class addition, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/2d/newtoff + bin: standard + +TLSPH neighbors: + max # of neighbors for a single particle = 20 + average # of neighbors/particle in group tlsph = 16.1953 +Per MPI rank memory allocation (min/avg/max) = 33.75 | 34.05 | 34.21 Mbytes +Step KinEng PotEng v_etot c_alleint f_dtfix Dt + 0 0 2061.4431 160890.25 0 0 1e-16 + 100 110.38483 1974.0319 160890.91 83.958227 0.025850826 0.00026152059 + 200 410.9998 1980.3731 160890.98 96.652105 0.052002352 0.00026164496 + 300 862.92747 2032.91 160890.79 103.49371 0.078169741 0.00026169298 + 400 1475.0476 2060.9237 160890.74 132.98616 0.10434325 0.00026167602 + 500 2222.5964 2085.0285 160890.87 179.57 0.13051706 0.00026168892 + 600 3094.6488 2120.0243 160890.99 242.61995 0.1566886 0.00026173387 + 700 4105.8784 2146.5075 160891.07 325.53014 0.18285775 0.00026171391 + 800 5247.7398 2172.2379 160891.16 425.42573 0.20902811 0.00026168535 + 900 6499.9584 2205.5968 160891.26 542.68096 0.2351982 0.00026169831 + 1000 7860.7882 2232.9696 160891.28 673.519 0.2613694 0.00026172796 + 1100 9341.2891 2236.5819 160891.32 809.66021 0.28754068 0.00026172733 + 1200 10912.001 2237.9563 160891.42 957.43887 0.31371344 0.00026172798 + 1300 12552.004 2245.8632 160891.59 1132.7199 0.33988625 0.0002617283 + 1400 14246.853 2262.0913 160891.8 1347.5916 0.36605911 0.00026172825 + 1500 15866.379 2366.879 160892.63 1639.1772 0.39219431 0.00026009533 + 1600 17341.368 2517.4637 160893.05 2086.5435 0.41827701 0.00026165088 + 1700 18867.401 2571.2558 160893.24 2594.7072 0.44444158 0.00026137908 + 1800 20459.221 2547.2114 160893.12 3092.9812 0.47060324 0.0002617438 + 1900 21960.773 2564.3855 160893.58 3629.442 0.49677656 0.00026172693 + 2000 23319.918 2622.9544 160893.92 4259.9621 0.52294912 0.00026172494 + 2100 24377.644 2882.5329 160894.56 4973.9483 0.54911541 0.00026137954 + 2200 25430.827 3039.9698 160895.1 5752.9782 0.57521248 0.00026087071 + 2300 26271.379 3123.1708 160895.67 6746.5541 0.60135585 0.00026159423 + 2400 27059.111 3139.5429 160895.59 7742.1161 0.6275021 0.00026160385 + 2500 27508.933 3368.076 160895.85 8718.2215 0.65366646 0.00026162198 + 2600 28094.936 3418.1261 160894.07 9562.0049 0.67981916 0.0002615721 + 2700 28787.355 3310.3589 160893.77 10267.434 0.70597716 0.0002615586 + 2800 29336.45 3297.5857 160893.38 10825.402 0.73214103 0.00026174244 + 2900 29991.889 3179.6992 160891.61 11184.363 0.75818764 0.00025998806 + 3000 30688.958 3013.4253 160891.61 11366.212 0.78428218 0.00026137377 + 3100 31326.322 2795.4081 160891.15 11492.417 0.81040043 0.00026111003 + 3200 31847.633 2617.773 160890.98 11569.31 0.83655938 0.00026139625 + 3300 32313.831 2444.1932 160890.95 11616.693 0.86271621 0.00026157968 + 3400 32691.546 2310.6105 160890.99 11674.542 0.88887621 0.00026144794 + 3500 32192.445 2870.8241 160890.46 11913.837 0.9150388 0.00026154188 + 3600 32817.36 2517.3965 160895.3 11970.017 0.94119262 0.00026171503 + 3700 31147.98 3146.4192 160888.4 13325.589 0.96476165 0.00020512803 + 3800 29823.459 3988.1418 160898.94 14208.015 0.99059864 0.00025968427 + 3900 28452.626 4228.8969 160905.02 15702.514 1.0158802 0.00024057395 + 4000 27568.981 4385.2883 160905.71 16683.879 1.0396349 0.0002605873 + 4100 27240.818 3813.649 160898.61 17767.991 1.0655522 0.00025821485 + 4200 27150.863 3629.3834 160898.28 18107.953 1.0914009 0.00026010449 + 4300 27134.33 2948.4054 160896.47 18664.208 1.1173095 0.00026013826 + 4400 26571.162 2794.6958 160895.88 19130.289 1.1431826 0.00025962739 + 4500 25871.24 2841.0684 160895.94 19484.233 1.1691267 0.00025898302 + 4600 25449.245 2662.3592 160894.92 19770.669 1.1950856 0.00025957714 + 4700 25225.6 2401.4379 160896.04 19959.29 1.2210258 0.00025930411 + 4800 24363.351 2394.7252 160897.91 20568.393 1.2469465 0.00025909397 + 4900 23268.777 2558.0367 160897.79 21275.551 1.272844 0.00025888676 + 5000 22039.476 2810.8741 160898.56 22035.37 1.2987289 0.0002588652 + 5100 20669.517 2910.051 160899.73 23055.916 1.3246192 0.00025893693 + 5200 19036.065 3098.8499 160899.79 24164.997 1.3505143 0.00025894764 + 5300 17399.525 3280.7348 160898.46 25169.697 1.376407 0.00025890002 + 5400 16126.916 3392.9894 160896.37 25743.496 1.4023122 0.00025923267 + 5500 15388.847 3177.4351 160894.77 25962.578 1.4282294 0.00025912999 + 5600 14980.949 2724.2506 160894.07 25957.678 1.4541406 0.00025905524 + 5700 14384.933 2438.1412 160894.21 25895.334 1.4800347 0.00025890247 + 5800 13543.66 2288.3169 160894.71 25919.508 1.5059251 0.00025889292 + 5900 12600.419 2192.6499 160894.98 26013.86 1.5318119 0.00025882608 + 6000 11648.247 2143.9198 160894.96 26130.569 1.5576947 0.00025883277 + 6100 10761.864 2121.7962 160894.92 26241.412 1.5835774 0.00025882777 + 6200 9959.5712 2120.1235 160894.95 26348.925 1.6094602 0.00025882797 + 6300 9237.1393 2135.296 160894.96 26461.367 1.635343 0.00025882787 + 6400 8583.6121 2168.4542 160894.99 26576.994 1.6612257 0.00025882781 + 6500 7963.7472 2220.8952 160895.15 26712.75 1.6871085 0.00025882777 + 6600 7357.5525 2285.645 160895.27 26877.93 1.7129913 0.00025882809 + 6700 6773.6829 2354.0838 160895.3 27059.712 1.7388741 0.00025882734 + 6800 6253.0639 2397.1935 160895.22 27237.424 1.7647569 0.00025882765 + 6900 5832.7325 2402.7565 160895 27380.966 1.7906397 0.00025882771 + 7000 5516.4341 2378.9426 160894.75 27476.487 1.8165224 0.00025882773 + 7100 5271.1656 2357.0101 160894.57 27525.721 1.8424099 0.00025901825 + 7200 5096.0661 2300.6606 160894.64 27569.838 1.8683152 0.00025899781 + 7300 4969.7828 2232.2569 160894.64 27618.571 1.8942048 0.00025885715 + 7400 4869.8207 2188.5342 160894.71 27675.254 1.9200895 0.00025884712 + 7500 4808.7304 2172.7734 160894.71 27740.694 1.945974 0.00025884589 + 7600 4539.9554 2287.6262 160895.88 27970.299 1.9718584 0.00025884503 + 7700 4529.6991 2235.6187 160895.4 28196.422 1.9977429 0.00025884464 + 7800 4477.9563 2348.37 160895.47 28374.358 2.0236273 0.00025884449 + 7900 4288.3014 2488.457 160895.53 28696.456 2.0495118 0.00025884444 + 8000 4153.7215 2662.9637 160896.02 28917.429 2.0753962 0.00025884442 + 8100 4178.193 2575.1107 160895.99 29186.71 2.1012807 0.00025884442 + 8200 4204.5591 2475.0319 160895.28 29450.604 2.1271651 0.00025884442 + 8300 4315.6393 2378.0944 160895.56 29647.245 2.1530496 0.00025884442 + 8400 4431.42 2326.1965 160895.27 29835.156 2.178934 0.00025884442 + 8500 4628.293 2311.6543 160895.03 29960.205 2.2048184 0.00025884442 + 8600 4893.5297 2313.4828 160895 30057.185 2.2307029 0.00025884442 + 8700 5243.9676 2283.1015 160895.01 30156.89 2.2565873 0.00025884442 + 8800 5637.0288 2255.1729 160895.14 30272.669 2.2824718 0.00025884442 + 8900 6072.5778 2245.4877 160895.16 30395.226 2.3083562 0.00025884442 + 9000 6512.8195 2274.8733 160895.33 30538.044 2.3342407 0.00025884442 + 9100 6874.6866 2372.6178 160895.6 30728.848 2.3601294 0.0002592265 + 9200 6883.747 2587.4625 160896.82 31161.961 2.3860453 0.00025740262 + 9300 7629.5733 2328.0119 160895.79 31341.47 2.4118195 0.0002595483 + 9400 8020.8094 2296.2399 160895.88 31686.846 2.4376763 0.00025852365 + 9500 8406.9195 2366.0657 160895.73 31965.648 2.4635669 0.00025891926 + 9600 8806.1858 2441.5546 160895.85 32227.66 2.4894503 0.00025855472 + 9700 9031.0664 2619.8307 160897.08 32535.083 2.5153342 0.00025891516 + 9800 8813.7579 2933.7362 160897.31 33097.97 2.5412258 0.0002589147 + 9900 8761.1593 2904.8099 160897.01 33694.479 2.5670974 0.00025891454 + 10000 8882.8378 2695.0029 160897.39 34132.865 2.5929888 0.00025891448 +Loop time of 29.8501 on 4 procs for 10000 steps with 2897 atoms + +59.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.651 | 18.012 | 20.1 | 38.3 | 60.34 +Neigh | 0.082616 | 0.1133 | 0.14896 | 7.2 | 0.38 +Comm | 0.98751 | 1.5704 | 2.2966 | 38.0 | 5.26 +Output | 0.80062 | 0.83063 | 0.90213 | 4.6 | 2.78 +Modify | 6.6226 | 8.727 | 11.077 | 53.8 | 29.24 +Other | | 0.5967 | | | 2.00 + +Nlocal: 724.250 ave 726 max 723 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 217.750 ave 295 max 74 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 10752.8 ave 22829 max 1748 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 43011 +Ave neighs/atom = 14.846738 +Neighbor list builds = 286 +Dangerous builds = 0 +Total wall time: 0:00:29 diff --git a/examples/USER/smd/funnel_flow/funnel_flow.lmp b/examples/USER/smd/funnel_flow/in.funnel_flow similarity index 81% rename from examples/USER/smd/funnel_flow/funnel_flow.lmp rename to examples/USER/smd/funnel_flow/in.funnel_flow index b1fde2c2db..d300e84032 100644 --- a/examples/USER/smd/funnel_flow/funnel_flow.lmp +++ b/examples/USER/smd/funnel_flow/in.funnel_flow @@ -9,12 +9,11 @@ # #################################################################################################### - #################################################################################################### # MATERIAL PARAMETERS #################################################################################################### -variable c0 equal 10.0 # speed of sound for fluid -variable rho equal 1.0e-6 # initial mass density +variable c0 equal 10.0 # speed of sound for fluid +variable rho equal 1.0e-6 # initial mass density variable q1 equal 0.06 # standard artificial viscosity linear coefficient variable q2 equal 0.0 # standard artificial viscosity quadratic coefficient variable hg equal 0.0 # hourglass control coefficient @@ -26,7 +25,7 @@ variable contact_stiffness equal 0.1*${K} # INITIALIZE LAMMPS #################################################################################################### dimension 3 -units si +units si boundary f f f # simulation box boundaries atom_style smd atom_modify map array @@ -38,31 +37,31 @@ newton off #################################################################################################### # CREATE INITIAL GEOMETRY #################################################################################################### -variable l0 equal 5.0 # lattice spacing for creating particles -lattice sc ${l0} -region box block -110 60 -30 220 -90 130 units box -create_box 2 box -region particles cylinder y 0 -30 47 135 200 units box -create_atoms 1 region particles +variable l0 equal 5.0 # lattice spacing for creating particles +lattice sc ${l0} +region box block -110 60 -30 220 -90 130 units box +create_box 2 box +region particles cylinder y 0 -30 47 135 200 units box +create_atoms 1 region particles group water type 1 #################################################################################################### # DISCRETIZATION PARAMETERS #################################################################################################### -variable h equal 2.01*${l0} # SPH smoothing kernel radius -variable vol_one equal ${l0}^3 # volume of one particle -- assuming unit thickness -variable skin equal 0.1*${h} # Verlet list range +variable h equal 2.01*${l0} # SPH smoothing kernel radius +variable vol_one equal ${l0}^3 # volume of one particle -- assuming unit thickness +variable skin equal 0.1*${h} # Verlet list range neighbor ${skin} bin variable cr equal ${l0}/2 set group all smd/contact/radius ${cr} -set group all volume ${vol_one} +set group all volume ${vol_one} set group all smd/mass/density ${rho} -set group all diameter ${h} # set SPH kernel radius +set group all diameter ${h} # set SPH kernel radius #################################################################################################### # DEFINE GRAVITY BOUNDARY CONDITION #################################################################################################### -fix gfix all gravity 0.01 vector 0.0 -1. 0.0 +fix gfix all gravity 0.01 vector 0.0 -1. 0.0 #################################################################################################### # INTERACTION PHYSICS / MATERIAL MODEL @@ -72,13 +71,11 @@ fix gfix all gravity 0.01 vector 0.0 -1. 0.0 pair_style hybrid/overlay smd/tri_surface 1.0 & smd/ulsph *DENSITY_CONTINUITY *VELOCITY_GRADIENT *NO_GRADIENT_CORRECTION pair_coeff 1 1 smd/ulsph *COMMON ${rho} ${c0} ${q1} ${cp} ${hg} & - *EOS_TAIT 2 & - *END + *EOS_TAIT 2 & + *END pair_coeff 2 2 none pair_coeff 1 2 smd/tri_surface ${contact_stiffness} - - #################################################################################################### # LOAD STL SURFACE #################################################################################################### @@ -97,15 +94,15 @@ fix integration_fix all smd/integrate_ulsph adjust_radius 1.01 10 15 # SPECIFY TRAJECTORY OUTPUT #################################################################################################### variable dumpFreq equal 100 -compute rho all smd/rho -compute nn all smd/ulsph/num/neighs # number of neighbors for each particle +compute rho all smd/rho +compute nn all smd/ulsph/num/neighs # number of neighbors for each particle compute contact_radius all smd/contact/radius compute surface_coords surface smd/triangle/vertices -dump dump_id water custom ${dumpFreq} dump.LAMMPS id type x y z vx vy vz & - c_rho c_nn c_contact_radius proc -dump_modify dump_id first yes +dump dump_id water custom ${dumpFreq} dump.LAMMPS id type x y z vx vy vz & + c_rho c_nn c_contact_radius proc +dump_modify dump_id first yes dump surf_dump surface custom 999999999 surface.LAMMPS id type mol x y z & c_surface_coords[1] c_surface_coords[2] c_surface_coords[3] & @@ -119,12 +116,12 @@ dump_modify surf_dump first yes compute eint all smd/internal/energy compute alleint all reduce sum c_eint variable etot equal pe+ke+c_alleint+f_gfix # total energy of the system -thermo 100 -thermo_style custom step dt f_dtfix pe ke v_etot +thermo 100 +thermo_style custom step dt f_dtfix pe ke v_etot #################################################################################################### # RUN SIMULATION #################################################################################################### balance 1.1 rcb -fix balance_fix all balance 1000 1.1 rcb -run 20000 +fix balance_fix all balance 200 1.1 rcb +run 5000 diff --git a/examples/USER/smd/funnel_flow/log.9Oct20.funnel_flow.g++.1 b/examples/USER/smd/funnel_flow/log.9Oct20.funnel_flow.g++.1 new file mode 100644 index 0000000000..3680f33e4d --- /dev/null +++ b/examples/USER/smd/funnel_flow/log.9Oct20.funnel_flow.g++.1 @@ -0,0 +1,335 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +#################################################################################################### +# +# ULSPH example: water flow through a complex geometry read from a .STL file +# +# The boundary dump file (see below) can be converted into VTK format using the conversion +# tool dump2vtk_tris from the tools/smd directory. +# +# unit system: GPa / mm / ms +# +#################################################################################################### + +#################################################################################################### +# MATERIAL PARAMETERS +#################################################################################################### +variable c0 equal 10.0 # speed of sound for fluid +variable rho equal 1.0e-6 # initial mass density +variable q1 equal 0.06 # standard artificial viscosity linear coefficient +variable q2 equal 0.0 # standard artificial viscosity quadratic coefficient +variable hg equal 0.0 # hourglass control coefficient +variable cp equal 1.0 # heat capacity of material -- not used here +variable K equal ${c0}*${rho}^2 +variable K equal 10*${rho}^2 +variable K equal 10*1e-06^2 +variable contact_stiffness equal 0.1*${K} +variable contact_stiffness equal 0.1*1e-11 + +#################################################################################################### +# INITIALIZE LAMMPS +#################################################################################################### +dimension 3 +units si +boundary f f f # simulation box boundaries +atom_style smd +atom_modify map array +comm_modify vel yes +comm_style tiled +neigh_modify every 10 delay 0 check yes exclude type 2 2 one 10000 +newton off + +#################################################################################################### +# CREATE INITIAL GEOMETRY +#################################################################################################### +variable l0 equal 5.0 # lattice spacing for creating particles +lattice sc ${l0} +lattice sc 5 +Lattice spacing in x,y,z = 5.0000000 5.0000000 5.0000000 +region box block -110 60 -30 220 -90 130 units box +create_box 2 box +Created orthogonal box = (-110.00000 -30.000000 -90.000000) to (60.000000 220.00000 130.00000) + 1 by 1 by 1 MPI processor grid +region particles cylinder y 0 -30 47 135 200 units box +create_atoms 1 region particles +Created 3878 atoms + create_atoms CPU = 0.001 seconds +group water type 1 +3878 atoms in group water + +#################################################################################################### +# DISCRETIZATION PARAMETERS +#################################################################################################### +variable h equal 2.01*${l0} # SPH smoothing kernel radius +variable h equal 2.01*5 +variable vol_one equal ${l0}^3 # volume of one particle -- assuming unit thickness +variable vol_one equal 5^3 +variable skin equal 0.1*${h} # Verlet list range +variable skin equal 0.1*10.05 +neighbor ${skin} bin +neighbor 1.005 bin +variable cr equal ${l0}/2 +variable cr equal 5/2 +set group all smd/contact/radius ${cr} +set group all smd/contact/radius 2.5 +Setting atom values ... + 3878 settings made for smd/contact/radius +set group all volume ${vol_one} +set group all volume 125 +Setting atom values ... + 3878 settings made for volume +set group all smd/mass/density ${rho} +set group all smd/mass/density 1e-06 +Setting atom values ... + 3878 settings made for smd/mass/density +set group all diameter ${h} # set SPH kernel radius +set group all diameter 10.05 +Setting atom values ... + 3878 settings made for diameter + +#################################################################################################### +# DEFINE GRAVITY BOUNDARY CONDITION +#################################################################################################### +fix gfix all gravity 0.01 vector 0.0 -1. 0.0 + +#################################################################################################### +# INTERACTION PHYSICS / MATERIAL MODEL +# We use polynomial EOS for the pressure and the Johnson Cook strength model +# An integration point fails (cannot support tension anymore) if the plastic strain exceeds 0.5. +#################################################################################################### +pair_style hybrid/overlay smd/tri_surface 1.0 smd/ulsph *DENSITY_CONTINUITY *VELOCITY_GRADIENT *NO_GRADIENT_CORRECTION +pair_coeff 1 1 smd/ulsph *COMMON ${rho} ${c0} ${q1} ${cp} ${hg} *EOS_TAIT 2 *END +pair_coeff 1 1 smd/ulsph *COMMON 1e-06 ${c0} ${q1} ${cp} ${hg} *EOS_TAIT 2 *END +pair_coeff 1 1 smd/ulsph *COMMON 1e-06 10 ${q1} ${cp} ${hg} *EOS_TAIT 2 *END +pair_coeff 1 1 smd/ulsph *COMMON 1e-06 10 0.06 ${cp} ${hg} *EOS_TAIT 2 *END +pair_coeff 1 1 smd/ulsph *COMMON 1e-06 10 0.06 1 ${hg} *EOS_TAIT 2 *END +pair_coeff 1 1 smd/ulsph *COMMON 1e-06 10 0.06 1 0 *EOS_TAIT 2 *END +pair_coeff 2 2 none +pair_coeff 1 2 smd/tri_surface ${contact_stiffness} +pair_coeff 1 2 smd/tri_surface 1e-12 + +#################################################################################################### +# LOAD STL SURFACE +#################################################################################################### +fix stl_surface_fix all smd/wall_surface boundary.stl 2 65535 +run 0 # This is important! Always run for 0 timesteps directly after loading STL file! +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 10000, page size: 100000 + master list distance cutoff = 11.055 + ghost atom cutoff = 11.055 + binsize = 5.5275, bins = 31 46 40 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair smd/tri_surface, perpetual, skip from (3) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (2) pair smd/ulsph, perpetual, skip from (3) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + scanning triangle pairs ... +... fix smd/wall_surface finished reading triangulated surface +fix smd/wall_surface created 9472 atoms +>>========>>========>>========>>========>>========>>========>>========>>======== +Per MPI rank memory allocation (min/avg/max) = 10.41 | 10.41 | 10.41 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 1.19209e-06 on 1 procs for 0 steps with 13350 atoms + +251.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.192e-06 | | |100.00 + +Nlocal: 13350.0 ave 13350 max 13350 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0.0000000 +Neighbor list builds = 0 +Dangerous builds = 0 +group surface type 2 +9472 atoms in group surface + +#################################################################################################### +# TIME INTEGRATION +#################################################################################################### +fix force_fix surface setforce 0 0 0 +fix dtfix all smd/adjust_dt 0.1 # dynamically adjust time increment every step +fix integration_fix all smd/integrate_ulsph adjust_radius 1.01 10 15 + +#################################################################################################### +# SPECIFY TRAJECTORY OUTPUT +#################################################################################################### +variable dumpFreq equal 100 +compute rho all smd/rho +compute nn all smd/ulsph/num/neighs # number of neighbors for each particle +compute contact_radius all smd/contact/radius +compute surface_coords surface smd/triangle/vertices + + +dump dump_id water custom ${dumpFreq} dump.LAMMPS id type x y z vx vy vz c_rho c_nn c_contact_radius proc +dump dump_id water custom 100 dump.LAMMPS id type x y z vx vy vz c_rho c_nn c_contact_radius proc +dump_modify dump_id first yes + +dump surf_dump surface custom 999999999 surface.LAMMPS id type mol x y z c_surface_coords[1] c_surface_coords[2] c_surface_coords[3] c_surface_coords[4] c_surface_coords[5] c_surface_coords[6] c_surface_coords[7] c_surface_coords[8] c_surface_coords[9] +dump_modify surf_dump first yes + +#################################################################################################### +# STATUS OUTPUT +#################################################################################################### +compute eint all smd/internal/energy +compute alleint all reduce sum c_eint +variable etot equal pe+ke+c_alleint+f_gfix # total energy of the system +thermo 100 +thermo_style custom step dt f_dtfix pe ke v_etot + +#################################################################################################### +# RUN SIMULATION +#################################################################################################### +balance 1.1 rcb +Balancing ... +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 10000, page size: 100000 + master list distance cutoff = 11.055 + ghost atom cutoff = 11.055 + binsize = 5.5275, bins = 31 46 40 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair smd/tri_surface, perpetual, skip from (3) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (2) pair smd/ulsph, perpetual, skip from (3) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +fix balance_fix all balance 200 1.1 rcb +run 5000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 10000, page size: 100000 + master list distance cutoff = 11.055 + ghost atom cutoff = 11.055 + binsize = 5.5275, bins = 31 46 40 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair smd/tri_surface, perpetual, skip from (3) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (2) pair smd/ulsph, perpetual, skip from (3) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 16.94 | 16.94 | 16.94 Mbytes +Step Dt f_dtfix PotEng KinEng v_etot + 0 1e-16 0 0 0 7373.6969 + 100 0.070241957 7.4813056 0 0.0013565713 7373.6969 + 200 0.070241957 14.505501 0 0.0050998019 7373.6969 + 300 0.070241957 21.529697 0 0.011234756 7373.6969 + 400 0.070241957 28.553893 0 0.019761435 7373.6969 + 500 0.068651004 35.521974 2.9536075e-17 0.030501647 7373.6969 + 600 0.063567733 42.018915 1.5012312e-20 0.042319821 7373.6969 + 700 0.06328517 48.362291 4.2726605e-17 0.054476749 7373.6969 + 800 0.062612972 54.677804 2.9574077e-16 0.061321338 7373.6964 + 900 0.061046594 60.843808 2.4764809e-15 0.059143351 7373.6941 + 1000 0.060891431 66.91066 9.0780396e-16 0.051813676 7373.6909 + 1100 0.060874371 72.951879 1.5743441e-15 0.044736442 7373.6887 + 1200 0.061243012 79.052117 1.3268705e-16 0.038992873 7373.6875 + 1300 0.06125516 85.174023 4.803371e-17 0.036387177 7373.6872 + 1400 0.061802711 91.329247 3.9865332e-17 0.034853455 7373.6871 + 1500 0.061687292 97.49874 6.2876669e-17 0.034362699 7373.6871 + 1600 0.061476202 103.60196 1.0306933e-16 0.034747965 7373.6871 + 1700 0.060566669 109.7162 7.8436106e-17 0.035644692 7373.687 + 1800 0.061646486 115.87735 2.9003723e-17 0.03607698 7373.6867 + 1900 0.061299326 122.03236 1.7843781e-16 0.03653221 7373.6863 + 2000 0.061774936 128.17277 7.8851844e-17 0.036748903 7373.6859 + 2100 0.061852608 134.3374 3.4689543e-17 0.036970808 7373.6855 + 2200 0.061820375 140.50665 4.9453837e-17 0.037549449 7373.6852 + 2300 0.06084664 146.66596 1.0442793e-17 0.038461012 7373.685 + 2400 0.061370143 152.82413 2.5065434e-17 0.039575266 7373.6848 + 2500 0.061892113 158.99977 2.5338703e-17 0.04067509 7373.6845 + 2600 0.061876574 165.18168 2.6500242e-17 0.041556692 7373.6842 + 2700 0.061813006 171.32911 9.8478324e-17 0.04246145 7373.6839 + 2800 0.061457255 177.47316 6.827231e-17 0.043444855 7373.6837 + 2900 0.061925739 183.61894 7.9179167e-16 0.044560297 7373.6835 + 3000 0.061893083 189.78619 1.6443425e-16 0.045653853 7373.6832 + 3100 0.061462631 195.93892 1.6994763e-17 0.046918113 7373.683 + 3200 0.061370761 202.09427 5.8002308e-17 0.047943876 7373.6827 + 3300 0.061736844 208.25229 1.6923966e-17 0.049274334 7373.6824 + 3400 0.061854818 214.40475 1.4362026e-17 0.050293079 7373.6821 + 3500 0.061104996 220.5707 9.6219144e-18 0.051499671 7373.6819 + 3600 0.061725483 226.74238 4.6985917e-17 0.052788247 7373.6816 + 3700 0.061415526 232.89307 8.9255744e-17 0.054165669 7373.6814 + 3800 0.061749225 239.04031 1.2661727e-16 0.055407691 7373.6812 + 3900 0.061566598 245.20678 9.7555398e-18 0.056554105 7373.6809 + 4000 0.061522412 251.36073 3.612872e-17 0.057775565 7373.6807 + 4100 0.061519755 257.49877 3.6475184e-17 0.059026603 7373.6805 + 4200 0.061617099 263.65144 1.8654744e-16 0.060402607 7373.6803 + 4300 0.061765314 269.79662 1.3742267e-16 0.06198524 7373.6801 + 4400 0.060964776 275.94941 5.6067161e-17 0.063217622 7373.6799 + 4500 0.061692851 282.10139 4.2434485e-17 0.064775345 7373.6797 + 4600 0.061575778 288.25001 6.9753486e-17 0.066331185 7373.6796 + 4700 0.061415078 294.38918 2.2377578e-17 0.06793909 7373.6794 + 4800 0.061801946 300.5394 1.5457224e-17 0.069523222 7373.6792 + 4900 0.061468033 306.68667 4.3328468e-17 0.071106234 7373.6791 + 5000 0.061718584 312.83399 2.6787461e-17 0.072510135 7373.6789 +Loop time of 33.9352 on 1 procs for 5000 steps with 13350 atoms + +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 25.103 | 25.103 | 25.103 | 0.0 | 73.97 +Neigh | 6.4624 | 6.4624 | 6.4624 | 0.0 | 19.04 +Comm | 0.038788 | 0.038788 | 0.038788 | 0.0 | 0.11 +Output | 0.57804 | 0.57804 | 0.57804 | 0.0 | 1.70 +Modify | 1.6405 | 1.6405 | 1.6405 | 0.0 | 4.83 +Other | | 0.1125 | | | 0.33 + +Nlocal: 13350.0 ave 13350 max 13350 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 195088.0 ave 195088 max 195088 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 195088 +Ave neighs/atom = 14.613333 +Neighbor list builds = 455 +Dangerous builds = 414 +Total wall time: 0:00:34 diff --git a/examples/USER/smd/funnel_flow/log.9Oct20.funnel_flow.g++.4 b/examples/USER/smd/funnel_flow/log.9Oct20.funnel_flow.g++.4 new file mode 100644 index 0000000000..158187310a --- /dev/null +++ b/examples/USER/smd/funnel_flow/log.9Oct20.funnel_flow.g++.4 @@ -0,0 +1,339 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +#################################################################################################### +# +# ULSPH example: water flow through a complex geometry read from a .STL file +# +# The boundary dump file (see below) can be converted into VTK format using the conversion +# tool dump2vtk_tris from the tools/smd directory. +# +# unit system: GPa / mm / ms +# +#################################################################################################### + +#################################################################################################### +# MATERIAL PARAMETERS +#################################################################################################### +variable c0 equal 10.0 # speed of sound for fluid +variable rho equal 1.0e-6 # initial mass density +variable q1 equal 0.06 # standard artificial viscosity linear coefficient +variable q2 equal 0.0 # standard artificial viscosity quadratic coefficient +variable hg equal 0.0 # hourglass control coefficient +variable cp equal 1.0 # heat capacity of material -- not used here +variable K equal ${c0}*${rho}^2 +variable K equal 10*${rho}^2 +variable K equal 10*1e-06^2 +variable contact_stiffness equal 0.1*${K} +variable contact_stiffness equal 0.1*1e-11 + +#################################################################################################### +# INITIALIZE LAMMPS +#################################################################################################### +dimension 3 +units si +boundary f f f # simulation box boundaries +atom_style smd +atom_modify map array +comm_modify vel yes +comm_style tiled +neigh_modify every 10 delay 0 check yes exclude type 2 2 one 10000 +newton off + +#################################################################################################### +# CREATE INITIAL GEOMETRY +#################################################################################################### +variable l0 equal 5.0 # lattice spacing for creating particles +lattice sc ${l0} +lattice sc 5 +Lattice spacing in x,y,z = 5.0000000 5.0000000 5.0000000 +region box block -110 60 -30 220 -90 130 units box +create_box 2 box +Created orthogonal box = (-110.00000 -30.000000 -90.000000) to (60.000000 220.00000 130.00000) + 1 by 2 by 2 MPI processor grid +region particles cylinder y 0 -30 47 135 200 units box +create_atoms 1 region particles +Created 3878 atoms + create_atoms CPU = 0.001 seconds +group water type 1 +3878 atoms in group water + +#################################################################################################### +# DISCRETIZATION PARAMETERS +#################################################################################################### +variable h equal 2.01*${l0} # SPH smoothing kernel radius +variable h equal 2.01*5 +variable vol_one equal ${l0}^3 # volume of one particle -- assuming unit thickness +variable vol_one equal 5^3 +variable skin equal 0.1*${h} # Verlet list range +variable skin equal 0.1*10.05 +neighbor ${skin} bin +neighbor 1.005 bin +variable cr equal ${l0}/2 +variable cr equal 5/2 +set group all smd/contact/radius ${cr} +set group all smd/contact/radius 2.5 +Setting atom values ... + 3878 settings made for smd/contact/radius +set group all volume ${vol_one} +set group all volume 125 +Setting atom values ... + 3878 settings made for volume +set group all smd/mass/density ${rho} +set group all smd/mass/density 1e-06 +Setting atom values ... + 3878 settings made for smd/mass/density +set group all diameter ${h} # set SPH kernel radius +set group all diameter 10.05 +Setting atom values ... + 3878 settings made for diameter + +#################################################################################################### +# DEFINE GRAVITY BOUNDARY CONDITION +#################################################################################################### +fix gfix all gravity 0.01 vector 0.0 -1. 0.0 + +#################################################################################################### +# INTERACTION PHYSICS / MATERIAL MODEL +# We use polynomial EOS for the pressure and the Johnson Cook strength model +# An integration point fails (cannot support tension anymore) if the plastic strain exceeds 0.5. +#################################################################################################### +pair_style hybrid/overlay smd/tri_surface 1.0 smd/ulsph *DENSITY_CONTINUITY *VELOCITY_GRADIENT *NO_GRADIENT_CORRECTION +pair_coeff 1 1 smd/ulsph *COMMON ${rho} ${c0} ${q1} ${cp} ${hg} *EOS_TAIT 2 *END +pair_coeff 1 1 smd/ulsph *COMMON 1e-06 ${c0} ${q1} ${cp} ${hg} *EOS_TAIT 2 *END +pair_coeff 1 1 smd/ulsph *COMMON 1e-06 10 ${q1} ${cp} ${hg} *EOS_TAIT 2 *END +pair_coeff 1 1 smd/ulsph *COMMON 1e-06 10 0.06 ${cp} ${hg} *EOS_TAIT 2 *END +pair_coeff 1 1 smd/ulsph *COMMON 1e-06 10 0.06 1 ${hg} *EOS_TAIT 2 *END +pair_coeff 1 1 smd/ulsph *COMMON 1e-06 10 0.06 1 0 *EOS_TAIT 2 *END +pair_coeff 2 2 none +pair_coeff 1 2 smd/tri_surface ${contact_stiffness} +pair_coeff 1 2 smd/tri_surface 1e-12 + +#################################################################################################### +# LOAD STL SURFACE +#################################################################################################### +fix stl_surface_fix all smd/wall_surface boundary.stl 2 65535 +run 0 # This is important! Always run for 0 timesteps directly after loading STL file! +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 10000, page size: 100000 + master list distance cutoff = 11.055 + ghost atom cutoff = 11.055 + binsize = 5.5275, bins = 31 46 40 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair smd/tri_surface, perpetual, skip from (3) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (2) pair smd/ulsph, perpetual, skip from (3) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + scanning triangle pairs ... +... fix smd/wall_surface finished reading triangulated surface +fix smd/wall_surface created 9472 atoms +>>========>>========>>========>>========>>========>>========>>========>>======== +Per MPI rank memory allocation (min/avg/max) = 9.998 | 10.04 | 10.17 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 +Loop time of 1.97887e-05 on 4 procs for 0 steps with 13350 atoms + +103.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.979e-05 | | |100.00 + +Nlocal: 3337.50 ave 6452 max 836 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0.0000000 +Neighbor list builds = 0 +Dangerous builds = 0 +group surface type 2 +9472 atoms in group surface + +#################################################################################################### +# TIME INTEGRATION +#################################################################################################### +fix force_fix surface setforce 0 0 0 +fix dtfix all smd/adjust_dt 0.1 # dynamically adjust time increment every step +fix integration_fix all smd/integrate_ulsph adjust_radius 1.01 10 15 + +#################################################################################################### +# SPECIFY TRAJECTORY OUTPUT +#################################################################################################### +variable dumpFreq equal 100 +compute rho all smd/rho +compute nn all smd/ulsph/num/neighs # number of neighbors for each particle +compute contact_radius all smd/contact/radius +compute surface_coords surface smd/triangle/vertices + + +dump dump_id water custom ${dumpFreq} dump.LAMMPS id type x y z vx vy vz c_rho c_nn c_contact_radius proc +dump dump_id water custom 100 dump.LAMMPS id type x y z vx vy vz c_rho c_nn c_contact_radius proc +dump_modify dump_id first yes + +dump surf_dump surface custom 999999999 surface.LAMMPS id type mol x y z c_surface_coords[1] c_surface_coords[2] c_surface_coords[3] c_surface_coords[4] c_surface_coords[5] c_surface_coords[6] c_surface_coords[7] c_surface_coords[8] c_surface_coords[9] +dump_modify surf_dump first yes + +#################################################################################################### +# STATUS OUTPUT +#################################################################################################### +compute eint all smd/internal/energy +compute alleint all reduce sum c_eint +variable etot equal pe+ke+c_alleint+f_gfix # total energy of the system +thermo 100 +thermo_style custom step dt f_dtfix pe ke v_etot + +#################################################################################################### +# RUN SIMULATION +#################################################################################################### +balance 1.1 rcb +Balancing ... +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 10000, page size: 100000 + master list distance cutoff = 11.055 + ghost atom cutoff = 11.055 + binsize = 5.5275, bins = 31 46 40 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair smd/tri_surface, perpetual, skip from (3) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (2) pair smd/ulsph, perpetual, skip from (3) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + rebalancing time: 0.004 seconds + iteration count = 0 + initial/final maximal load/proc = 6452.0000 3338.0000 + initial/final imbalance factor = 1.9331835 1.0001498 +fix balance_fix all balance 200 1.1 rcb +run 5000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 10000, page size: 100000 + master list distance cutoff = 11.055 + ghost atom cutoff = 11.055 + binsize = 5.5275, bins = 31 46 40 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair smd/tri_surface, perpetual, skip from (3) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (2) pair smd/ulsph, perpetual, skip from (3) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 13.83 | 14.29 | 14.77 Mbytes +Step Dt f_dtfix PotEng KinEng v_etot + 0 1e-16 0 0 0 7373.6969 + 100 0.070241957 7.4813056 0 0.0013565713 7373.6969 + 200 0.070241957 14.505501 0 0.0050998019 7373.6969 + 300 0.070241957 21.529697 0 0.011234756 7373.6969 + 400 0.070241957 28.553893 0 0.019761435 7373.6969 + 500 0.068651003 35.521974 3.3398251e-17 0.030501227 7373.6969 + 600 0.063584088 42.017746 5.0216152e-21 0.042318622 7373.6969 + 700 0.063273268 48.360764 2.869923e-17 0.054475156 7373.697 + 800 0.062596325 54.675638 1.914049e-16 0.061317608 7373.6964 + 900 0.060956889 60.838664 1.364032e-16 0.059099685 7373.694 + 1000 0.060500918 66.902834 7.7879913e-16 0.052025026 7373.6908 + 1100 0.061006314 72.967816 8.8948385e-16 0.043977414 7373.6885 + 1200 0.061106341 79.06191 1.2108608e-16 0.039591388 7373.6873 + 1300 0.061575846 85.205075 4.3893276e-17 0.035450911 7373.6871 + 1400 0.061574282 91.365864 1.1854613e-17 0.033362633 7373.687 + 1500 0.061497834 97.533763 4.6436735e-17 0.03269109 7373.6869 + 1600 0.061595974 103.70193 1.6602311e-17 0.033272424 7373.6869 + 1700 0.061563704 109.8721 2.2645323e-16 0.034038708 7373.6867 + 1800 0.06059329 116.01016 6.1435625e-17 0.034550695 7373.6864 + 1900 0.061467912 122.16549 4.8739314e-16 0.03488115 7373.686 + 2000 0.061562246 128.31107 3.5375613e-17 0.035132319 7373.6855 + 2100 0.061653756 134.48162 1.0915664e-16 0.035417433 7373.6852 + 2200 0.061651709 140.64731 8.9201563e-17 0.035984037 7373.6849 + 2300 0.061689901 146.82024 9.6641953e-18 0.036737453 7373.6847 + 2400 0.061831964 152.95634 5.2029274e-17 0.037566234 7373.6844 + 2500 0.061545083 159.11879 1.0704726e-16 0.038487643 7373.6842 + 2600 0.061718412 165.27525 2.209067e-17 0.039629082 7373.684 + 2700 0.061888857 171.43147 1.4203448e-16 0.040587002 7373.6837 + 2800 0.060734321 177.58356 1.6497386e-17 0.041695514 7373.6835 + 2900 0.061593696 183.7246 2.6908238e-16 0.04260728 7373.6832 + 3000 0.061359875 189.87309 7.6944155e-17 0.043473709 7373.6829 + 3100 0.061757906 196.04331 1.3564873e-17 0.044354763 7373.6827 + 3200 0.061673522 202.20766 8.5854387e-17 0.045594109 7373.6824 + 3300 0.061806603 208.37498 4.9782287e-17 0.046679326 7373.6822 + 3400 0.061456829 214.56062 1.6007817e-16 0.047908363 7373.6819 + 3500 0.061670152 220.72476 1.2073319e-16 0.049083832 7373.6817 + 3600 0.061694334 226.89174 5.9467418e-17 0.050344595 7373.6815 + 3700 0.061950743 233.06903 2.7093066e-16 0.05171424 7373.6812 + 3800 0.061870535 239.21714 3.0291981e-17 0.053188154 7373.681 + 3900 0.061445215 245.37229 1.3950612e-16 0.054616384 7373.6808 + 4000 0.061577186 251.51495 1.5979833e-16 0.055992071 7373.6806 + 4100 0.061641242 257.67172 7.9579236e-18 0.057167166 7373.6804 + 4200 0.061600879 263.82304 1.6463047e-17 0.058701188 7373.6802 + 4300 0.061689229 269.98083 1.2308103e-16 0.05994652 7373.68 + 4400 0.061755315 276.14174 7.6188916e-17 0.06118267 7373.6798 + 4500 0.061268331 282.29296 5.5093198e-16 0.062460243 7373.6796 + 4600 0.061568693 288.44732 4.6189329e-17 0.063787422 7373.6794 + 4700 0.061343927 294.60421 6.4688633e-17 0.065177329 7373.6793 + 4800 0.061421519 300.75275 1.2254993e-16 0.066908319 7373.6792 + 4900 0.061604108 306.88136 4.0399992e-17 0.068693568 7373.679 + 5000 0.061805479 313.02216 1.3760324e-16 0.07042394 7373.6789 +Loop time of 32.2245 on 4 procs for 5000 steps with 13350 atoms + +60.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.107 | 19.756 | 21.776 | 37.4 | 61.31 +Neigh | 1.5053 | 2.2024 | 2.872 | 36.3 | 6.83 +Comm | 1.874 | 2.5067 | 3.064 | 26.8 | 7.78 +Output | 0.59172 | 0.61037 | 0.65691 | 3.5 | 1.89 +Modify | 3.5805 | 6.8465 | 9.8575 | 96.2 | 21.25 +Other | | 0.3025 | | | 0.94 + +Nlocal: 3337.50 ave 3580 max 3072 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 853.250 ave 1111 max 624 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 51525.8 ave 67469 max 37698 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 206103 +Ave neighs/atom = 15.438427 +Neighbor list builds = 455 +Dangerous builds = 414 +Total wall time: 0:00:32 diff --git a/examples/USER/smd/rubber_rings_3d/rubber_rings_3d.lmp b/examples/USER/smd/rubber_rings_3d/in.rubber_rings_3d similarity index 95% rename from examples/USER/smd/rubber_rings_3d/rubber_rings_3d.lmp rename to examples/USER/smd/rubber_rings_3d/in.rubber_rings_3d index 11b988e818..2dee8816c3 100644 --- a/examples/USER/smd/rubber_rings_3d/rubber_rings_3d.lmp +++ b/examples/USER/smd/rubber_rings_3d/in.rubber_rings_3d @@ -1,7 +1,7 @@ #################################################################################################### # -# TLSPH example: Two rubber rings impact each other. +# TLSPH example: Two rubber rings impact each other. # # unit system: GPa / mm / ms # @@ -10,7 +10,7 @@ #################################################################################################### # MATERIAL PARAMETERS #################################################################################################### -variable rho equal 1 # initial mass density +variable rho equal 1 # initial mass density variable E equal 1.0 # Young's modulus variable nu equal 0.3 # Poisson ratio variable sigma_yield equal 0.051 # plastic yield stress @@ -24,10 +24,10 @@ variable cp equal 1.0 # heat capacity of material -- not used here # INITIALIZE LAMMPS #################################################################################################### dimension 3 -units si +units si boundary sm sm sm # simulation box boundaries atom_style smd -atom_modify map array +atom_modify map array comm_modify vel yes neigh_modify every 10 delay 0 check yes # re-build neighbor list every 10 steps newton off @@ -57,7 +57,7 @@ set group all smd/contact/radius 1.0 # DEFINE INITIAL VELOCITY BOUNDARY CONDITIONS #################################################################################################### variable vel equal 100.0 # initial velocity -velocity left set ${vel} 0 0 sum no units box +velocity left set ${vel} 0 0 sum no units box velocity right set -${vel} 0 0 sum no units box #################################################################################################### @@ -68,11 +68,11 @@ velocity right set -${vel} 0 0 sum no units box pair_style hybrid/overlay smd/tlsph smd/hertz 1.0 # activate Total-Lagrangian SPH pair_coeff 1 1 smd/tlsph *COMMON ${rho} ${E} ${nu} ${q1} ${q2} ${hg} ${cp} & *STRENGTH_LINEAR & - *EOS_LINEAR & + *EOS_LINEAR & *END pair_coeff 2 2 smd/tlsph *COMMON ${rho} ${E} ${nu} ${q1} ${q2} ${hg} ${cp} & *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 & - *EOS_LINEAR & + *EOS_LINEAR & *END pair_coeff 1 1 smd/hertz ${contact_stiffness} pair_coeff 2 2 smd/hertz ${contact_stiffness} diff --git a/examples/USER/smd/rubber_rings_3d/log.9Oct20.rubber_rings_3d.g++.1 b/examples/USER/smd/rubber_rings_3d/log.9Oct20.rubber_rings_3d.g++.1 new file mode 100644 index 0000000000..8425e12748 --- /dev/null +++ b/examples/USER/smd/rubber_rings_3d/log.9Oct20.rubber_rings_3d.g++.1 @@ -0,0 +1,253 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task + +#################################################################################################### +# +# TLSPH example: Two rubber rings impact each other. +# +# unit system: GPa / mm / ms +# +#################################################################################################### + +#################################################################################################### +# MATERIAL PARAMETERS +#################################################################################################### +variable rho equal 1 # initial mass density +variable E equal 1.0 # Young's modulus +variable nu equal 0.3 # Poisson ratio +variable sigma_yield equal 0.051 # plastic yield stress +variable contact_stiffness equal 0.2 # contact stress for contact force between rings +variable q1 equal 0.06 # standard artificial viscosity linear coefficient +variable q2 equal 0.0 # standard artificial viscosity quadratic coefficient +variable hg equal 10.0 # hourglass control coefficient +variable cp equal 1.0 # heat capacity of material -- not used here + +#################################################################################################### +# INITIALIZE LAMMPS +#################################################################################################### +dimension 3 +units si +boundary sm sm sm # simulation box boundaries +atom_style smd +atom_modify map array +comm_modify vel yes +neigh_modify every 10 delay 0 check yes # re-build neighbor list every 10 steps +newton off + +#################################################################################################### +# READ GEOMETRY +#################################################################################################### +read_data washer_hex_adjusted.data # read geometry of one rubber ring from file +Reading data file ... + orthogonal box = (-12.000000 -12.000000 -0.5) to (12.200000 12.200000 5.5500000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 480 atoms + reading velocities ... + 480 velocities + read_data CPU = 0.002 seconds +replicate 2 1 1 +Replicating atoms ... +WARNING: Replicating in a non-periodic dimension (src/replicate.cpp:72) + orthogonal box = (-9.4111500 -9.4111500 0.832728) to (33.811150 12.200000 5.5500000) + 1 by 1 by 1 MPI processor grid + 960 atoms + replicate CPU = 0.001 seconds +region right block 12.2 EDGE EDGE EDGE EDGE EDGE units box +group right region right +480 atoms in group right +group left subtract all right +480 atoms in group left +set group left type 1 +Setting atom values ... + 480 settings made for type +set group right type 2 +Setting atom values ... + 480 settings made for type +group tlsph union left right +960 atoms in group tlsph + +#################################################################################################### +# DISCRETIZATION PARAMETERS +#################################################################################################### +variable l0 equal 0.3 # we need to set a length scale for the neighbor list skin +variable skin equal 4.0*${l0} # Verlet list range +variable skin equal 4.0*0.3 +neighbor ${skin} bin +neighbor 1.2 bin +set group all smd/contact/radius 1.0 +Setting atom values ... + 960 settings made for smd/contact/radius + + +#################################################################################################### +# DEFINE INITIAL VELOCITY BOUNDARY CONDITIONS +#################################################################################################### +variable vel equal 100.0 # initial velocity +velocity left set ${vel} 0 0 sum no units box +velocity left set 100 0 0 sum no units box +velocity right set -${vel} 0 0 sum no units box +velocity right set -100 0 0 sum no units box + +#################################################################################################### +# INTERACTION PHYSICS / MATERIAL MODEL +# One rubber ring is linear elastic, the other rubber ring is elastic-ideal plastic. +# Contact forces between both rubber rings are used to realize physical contact. +#################################################################################################### +pair_style hybrid/overlay smd/tlsph smd/hertz 1.0 # activate Total-Lagrangian SPH +pair_coeff 1 1 smd/tlsph *COMMON ${rho} ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 1 ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 1 0.3 ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 1 0.3 0.06 ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 1 0.3 0.06 0 ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 1 0.3 0.06 0 10 ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 1 0.3 0.06 0 10 1 *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON ${rho} ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 0.3 ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 0.3 0.06 ${q2} ${hg} ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 0.3 0.06 0 ${hg} ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 0.3 0.06 0 10 ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 0.3 0.06 0 10 1 *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 0.3 0.06 0 10 1 *STRENGTH_LINEAR_PLASTIC 0.051 0.0 *EOS_LINEAR *END +pair_coeff 1 1 smd/hertz ${contact_stiffness} +pair_coeff 1 1 smd/hertz 0.2 +pair_coeff 2 2 smd/hertz ${contact_stiffness} +pair_coeff 2 2 smd/hertz 0.2 +pair_coeff 1 2 smd/hertz ${contact_stiffness} +pair_coeff 1 2 smd/hertz 0.2 + +#################################################################################################### +# TIME INTEGRATION +#################################################################################################### +fix dtfix tlsph smd/adjust_dt 0.1 # dynamically adjust time increment every step +fix integration_fix tlsph smd/integrate_tlsph + +#################################################################################################### +# SPECIFY TRAJECTORY OUTPUT +#################################################################################################### +variable dumpFreq equal 30 +compute S all smd/tlsph/stress # Cauchy stress tensor +compute nn all smd/tlsph/num/neighs # number of neighbors for each particle +compute cr all smd/contact/radius +compute p all smd/plastic/strain +compute eint all smd/internal/energy +compute alleint all reduce sum c_eint +variable etot equal c_alleint+ke+pe + +dump dump_id all custom ${dumpFreq} dump.LAMMPS id type x y z vx vy vz c_S[1] c_S[2] c_S[3] c_S[4] c_S[5] c_S[6] c_S[7] c_nn c_cr proc c_p radius +dump dump_id all custom 30 dump.LAMMPS id type x y z vx vy vz c_S[1] c_S[2] c_S[3] c_S[4] c_S[5] c_S[6] c_S[7] c_nn c_cr proc c_p radius +dump_modify dump_id first yes + +#################################################################################################### +# STATUS OUTPUT +#################################################################################################### +thermo 100 +thermo_style custom step dt f_dtfix ke pe c_alleint v_etot + +#################################################################################################### +# PERFORM INITIAL LOAD BALANCING AND RUN SIMULATION +#################################################################################################### +run 5000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.03346 + ghost atom cutoff = 5.03346 + binsize = 2.51673, bins = 18 9 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair smd/tlsph, perpetual, skip from (2) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (2) pair smd/hertz, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + +TLSPH neighbors: + max # of neighbors for a single particle = 25 + average # of neighbors/particle in group tlsph = 19.5 +Per MPI rank memory allocation (min/avg/max) = 31.78 | 31.78 | 31.78 Mbytes +Step Dt f_dtfix KinEng PotEng c_alleint v_etot + 0 1e-16 0 23.410848 0.060572575 0 23.471421 + 100 0.00015666649 0.016356954 20.148089 2.4614703 0.88204888 23.491608 + 200 0.00014262117 0.029137237 15.961904 1.2722367 6.2709749 23.505115 + 300 0.0001518851 0.040479236 12.655022 1.2006287 9.6354839 23.491135 + 400 7.7738193e-05 0.049775456 10.871902 1.2281214 11.389757 23.48978 + 500 1.8429103e-05 0.060183029 8.7695775 1.2699313 13.456195 23.495704 + 600 0.00010757849 0.070430227 5.5688193 1.1696716 16.760318 23.498809 + 700 0.0001289497 0.081158731 3.8025755 0.86307658 18.812772 23.478424 + 800 0.00012007642 0.091645485 3.856234 1.3767491 18.247459 23.480443 + 900 0.00014077413 0.10262444 4.4139569 1.321799 17.734354 23.470109 + 1000 0.0001257272 0.11458111 4.1503587 2.592308 16.740533 23.4832 + 1100 7.6945869e-05 0.12588363 5.3447883 1.8321479 16.294353 23.471289 + 1200 0.00015187286 0.13647552 7.1237056 0.9128414 15.445221 23.481768 + 1300 0.00015210416 0.15104371 6.3439496 0.55435508 16.580923 23.479228 + 1400 0.00015182916 0.16454276 6.6806926 0.40938137 16.395717 23.485791 + 1500 0.0001528694 0.17804964 6.7855219 0.37382438 16.317924 23.47727 + 1600 7.703976e-05 0.19048378 6.2373843 0.3486351 16.898101 23.48412 + 1700 0.00010214208 0.20274327 6.769279 0.3492385 16.35508 23.473597 + 1800 0.00010032727 0.21678037 6.5238437 0.34684219 16.622317 23.493003 + 1900 5.6736369e-05 0.22767419 6.2097596 0.32488393 16.946663 23.481306 + 2000 0.00015292401 0.24183738 6.1562373 0.32968684 16.998772 23.484697 + 2100 0.00015225654 0.25697105 5.8410938 0.32772922 17.313053 23.481876 + 2200 0.00015377216 0.27227614 6.3041933 0.34151718 16.838003 23.483714 + 2300 0.00015326823 0.28760492 6.5906041 0.35138616 16.543031 23.485021 + 2400 0.00015258649 0.30198012 6.0670861 0.35118512 17.067006 23.485277 + 2500 0.00014856769 0.31668472 6.4317019 0.35508564 16.702064 23.488851 + 2600 0.00015280172 0.33185417 5.7673153 0.36675813 17.340673 23.474747 + 2700 0.00015504742 0.34717238 5.8440255 0.35126072 17.293126 23.488412 + 2800 0.00015242512 0.36251092 6.5388692 0.34768127 16.595944 23.482494 + 2900 0.00015440145 0.37786838 6.0766232 0.33118261 17.071061 23.478867 + 3000 0.00015277119 0.393256 6.109573 0.32449342 17.058761 23.492827 + 3100 0.00015409564 0.40859036 6.0227418 0.32763704 17.130016 23.480395 + 3200 0.00015288402 0.42394103 5.5260829 0.32830233 17.631588 23.485973 + 3300 0.00015291821 0.43926273 6.2797973 0.31586081 16.886848 23.482506 + 3400 0.00015327068 0.45459953 6.1174882 0.32982247 17.033492 23.480802 + 3500 0.0001530929 0.46996781 6.3295082 0.33460136 16.825067 23.489177 + 3600 0.0001533502 0.48528894 5.9816875 0.35271191 17.145166 23.479565 + 3700 0.00015209312 0.50060339 5.4752557 0.35685021 17.655694 23.4878 + 3800 0.00015354214 0.51588716 6.1015521 0.35449153 17.026868 23.482911 + 3900 0.00015287949 0.531242 5.9769519 0.34801378 17.157091 23.482057 + 4000 0.00015393133 0.54654223 6.1476078 0.35704913 16.982903 23.48756 + 4100 0.00015416746 0.56195432 6.1413591 0.33255309 17.010668 23.48458 + 4200 0.0001532273 0.57727826 5.4196975 0.33819903 17.727017 23.484913 + 4300 0.00015302549 0.59260313 6.101494 0.31635767 17.067762 23.485614 + 4400 0.0001398853 0.60790433 5.6186366 0.33739874 17.522175 23.47821 + 4500 0.00015383703 0.62264148 6.3660146 0.32337391 16.798768 23.488156 + 4600 0.00015378151 0.63805632 5.9285588 0.32295515 17.23094 23.482454 + 4700 0.00015253626 0.65342211 5.7514092 0.3293362 17.405041 23.485787 + 4800 0.00015344416 0.66875617 5.6922298 0.34841688 17.446458 23.487105 + 4900 0.00015267471 0.68409025 5.8947773 0.35142383 17.231805 23.478006 + 5000 0.00015317474 0.69943572 5.9748395 0.35445933 17.156551 23.48585 +Loop time of 16.8208 on 1 procs for 5000 steps with 960 atoms + +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.933 | 15.933 | 15.933 | 0.0 | 94.72 +Neigh | 0.067325 | 0.067325 | 0.067325 | 0.0 | 0.40 +Comm | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.01 +Output | 0.74695 | 0.74695 | 0.74695 | 0.0 | 4.44 +Modify | 0.060244 | 0.060244 | 0.060244 | 0.0 | 0.36 +Other | | 0.01193 | | | 0.07 + +Nlocal: 960.000 ave 960 max 960 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 24542.0 ave 24542 max 24542 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 24542 +Ave neighs/atom = 25.564583 +Neighbor list builds = 89 +Dangerous builds = 0 +Total wall time: 0:00:16 diff --git a/examples/USER/smd/rubber_rings_3d/log.9Oct20.rubber_rings_3d.g++.4 b/examples/USER/smd/rubber_rings_3d/log.9Oct20.rubber_rings_3d.g++.4 new file mode 100644 index 0000000000..9e14658789 --- /dev/null +++ b/examples/USER/smd/rubber_rings_3d/log.9Oct20.rubber_rings_3d.g++.4 @@ -0,0 +1,253 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task + +#################################################################################################### +# +# TLSPH example: Two rubber rings impact each other. +# +# unit system: GPa / mm / ms +# +#################################################################################################### + +#################################################################################################### +# MATERIAL PARAMETERS +#################################################################################################### +variable rho equal 1 # initial mass density +variable E equal 1.0 # Young's modulus +variable nu equal 0.3 # Poisson ratio +variable sigma_yield equal 0.051 # plastic yield stress +variable contact_stiffness equal 0.2 # contact stress for contact force between rings +variable q1 equal 0.06 # standard artificial viscosity linear coefficient +variable q2 equal 0.0 # standard artificial viscosity quadratic coefficient +variable hg equal 10.0 # hourglass control coefficient +variable cp equal 1.0 # heat capacity of material -- not used here + +#################################################################################################### +# INITIALIZE LAMMPS +#################################################################################################### +dimension 3 +units si +boundary sm sm sm # simulation box boundaries +atom_style smd +atom_modify map array +comm_modify vel yes +neigh_modify every 10 delay 0 check yes # re-build neighbor list every 10 steps +newton off + +#################################################################################################### +# READ GEOMETRY +#################################################################################################### +read_data washer_hex_adjusted.data # read geometry of one rubber ring from file +Reading data file ... + orthogonal box = (-12.000000 -12.000000 -0.5) to (12.200000 12.200000 5.5500000) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 480 atoms + reading velocities ... + 480 velocities + read_data CPU = 0.001 seconds +replicate 2 1 1 +Replicating atoms ... +WARNING: Replicating in a non-periodic dimension (src/replicate.cpp:72) + orthogonal box = (-9.4111500 -9.4111500 0.832728) to (33.811150 12.200000 5.5500000) + 4 by 1 by 1 MPI processor grid + 960 atoms + replicate CPU = 0.001 seconds +region right block 12.2 EDGE EDGE EDGE EDGE EDGE units box +group right region right +480 atoms in group right +group left subtract all right +480 atoms in group left +set group left type 1 +Setting atom values ... + 480 settings made for type +set group right type 2 +Setting atom values ... + 480 settings made for type +group tlsph union left right +960 atoms in group tlsph + +#################################################################################################### +# DISCRETIZATION PARAMETERS +#################################################################################################### +variable l0 equal 0.3 # we need to set a length scale for the neighbor list skin +variable skin equal 4.0*${l0} # Verlet list range +variable skin equal 4.0*0.3 +neighbor ${skin} bin +neighbor 1.2 bin +set group all smd/contact/radius 1.0 +Setting atom values ... + 960 settings made for smd/contact/radius + + +#################################################################################################### +# DEFINE INITIAL VELOCITY BOUNDARY CONDITIONS +#################################################################################################### +variable vel equal 100.0 # initial velocity +velocity left set ${vel} 0 0 sum no units box +velocity left set 100 0 0 sum no units box +velocity right set -${vel} 0 0 sum no units box +velocity right set -100 0 0 sum no units box + +#################################################################################################### +# INTERACTION PHYSICS / MATERIAL MODEL +# One rubber ring is linear elastic, the other rubber ring is elastic-ideal plastic. +# Contact forces between both rubber rings are used to realize physical contact. +#################################################################################################### +pair_style hybrid/overlay smd/tlsph smd/hertz 1.0 # activate Total-Lagrangian SPH +pair_coeff 1 1 smd/tlsph *COMMON ${rho} ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 1 ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 1 0.3 ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 1 0.3 0.06 ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 1 0.3 0.06 0 ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 1 0.3 0.06 0 10 ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 smd/tlsph *COMMON 1 1 0.3 0.06 0 10 1 *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON ${rho} ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 0.3 ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 0.3 0.06 ${q2} ${hg} ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 0.3 0.06 0 ${hg} ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 0.3 0.06 0 10 ${cp} *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 0.3 0.06 0 10 1 *STRENGTH_LINEAR_PLASTIC ${sigma_yield} 0.0 *EOS_LINEAR *END +pair_coeff 2 2 smd/tlsph *COMMON 1 1 0.3 0.06 0 10 1 *STRENGTH_LINEAR_PLASTIC 0.051 0.0 *EOS_LINEAR *END +pair_coeff 1 1 smd/hertz ${contact_stiffness} +pair_coeff 1 1 smd/hertz 0.2 +pair_coeff 2 2 smd/hertz ${contact_stiffness} +pair_coeff 2 2 smd/hertz 0.2 +pair_coeff 1 2 smd/hertz ${contact_stiffness} +pair_coeff 1 2 smd/hertz 0.2 + +#################################################################################################### +# TIME INTEGRATION +#################################################################################################### +fix dtfix tlsph smd/adjust_dt 0.1 # dynamically adjust time increment every step +fix integration_fix tlsph smd/integrate_tlsph + +#################################################################################################### +# SPECIFY TRAJECTORY OUTPUT +#################################################################################################### +variable dumpFreq equal 30 +compute S all smd/tlsph/stress # Cauchy stress tensor +compute nn all smd/tlsph/num/neighs # number of neighbors for each particle +compute cr all smd/contact/radius +compute p all smd/plastic/strain +compute eint all smd/internal/energy +compute alleint all reduce sum c_eint +variable etot equal c_alleint+ke+pe + +dump dump_id all custom ${dumpFreq} dump.LAMMPS id type x y z vx vy vz c_S[1] c_S[2] c_S[3] c_S[4] c_S[5] c_S[6] c_S[7] c_nn c_cr proc c_p radius +dump dump_id all custom 30 dump.LAMMPS id type x y z vx vy vz c_S[1] c_S[2] c_S[3] c_S[4] c_S[5] c_S[6] c_S[7] c_nn c_cr proc c_p radius +dump_modify dump_id first yes + +#################################################################################################### +# STATUS OUTPUT +#################################################################################################### +thermo 100 +thermo_style custom step dt f_dtfix ke pe c_alleint v_etot + +#################################################################################################### +# PERFORM INITIAL LOAD BALANCING AND RUN SIMULATION +#################################################################################################### +run 5000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.03346 + ghost atom cutoff = 5.03346 + binsize = 2.51673, bins = 18 9 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair smd/tlsph, perpetual, skip from (2) + attributes: half, newton off, size + pair build: skip/half/size + stencil: none + bin: none + (2) pair smd/hertz, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + +TLSPH neighbors: + max # of neighbors for a single particle = 25 + average # of neighbors/particle in group tlsph = 19.5 +Per MPI rank memory allocation (min/avg/max) = 31.77 | 31.77 | 31.78 Mbytes +Step Dt f_dtfix KinEng PotEng c_alleint v_etot + 0 1e-16 0 23.410848 0.060572575 0 23.471421 + 100 0.00015666649 0.016356954 20.148089 2.4614703 0.88204889 23.491608 + 200 0.00015575833 0.02923502 15.928298 1.263601 6.313278 23.505177 + 300 0.00015184887 0.040667267 12.616324 1.2003807 9.6745946 23.491299 + 400 0.00010369516 0.048776713 11.03863 1.2313024 11.219397 23.48933 + 500 9.5672356e-05 0.058914839 9.0811296 1.2796126 13.133852 23.494595 + 600 0.00012330962 0.070021335 5.6914774 1.178099 16.629692 23.499269 + 700 0.00015120674 0.081392746 3.8081055 0.86142182 18.80784 23.477367 + 800 8.486921e-05 0.091838263 3.8439356 1.3850371 18.251489 23.480461 + 900 0.00015158135 0.10309022 4.4808549 1.3215117 17.667352 23.469718 + 1000 7.6430657e-05 0.11512577 4.0869508 2.6299905 16.766162 23.483103 + 1100 6.3117568e-05 0.12674746 5.5907384 1.6950685 16.184822 23.470629 + 1200 0.00015187557 0.13785163 7.0731799 0.90559441 15.504498 23.483272 + 1300 9.9425677e-05 0.15259051 6.4220815 0.510866 16.543328 23.476275 + 1400 0.00013792421 0.16618195 6.5539822 0.40275187 16.52818 23.484914 + 1500 0.00015289277 0.179608 6.8317195 0.37018914 16.277045 23.478954 + 1600 2.3400633e-05 0.19194432 6.1804617 0.34711317 16.954361 23.481936 + 1700 0.00015285674 0.2042224 6.9297784 0.35243306 16.190464 23.472675 + 1800 0.00013146904 0.21786432 6.3688483 0.34349624 16.779048 23.491392 + 1900 0.00012095079 0.22845934 6.2415595 0.32327916 16.915523 23.480362 + 2000 0.0001526633 0.24335612 6.145614 0.33042432 17.007808 23.483846 + 2100 0.00015243986 0.25844529 5.8951442 0.32801969 17.257088 23.480252 + 2200 0.00015388966 0.27376459 6.3194972 0.34151114 16.821454 23.482462 + 2300 0.00015346791 0.2890887 6.5770062 0.35129951 16.555915 23.484221 + 2400 0.00015265721 0.30339499 6.0698632 0.35099923 17.061218 23.48208 + 2500 0.00015265216 0.31814809 6.3104084 0.35486647 16.825057 23.490331 + 2600 0.000152797 0.33332858 5.9436384 0.3663574 17.163813 23.473809 + 2700 0.00015303304 0.3486691 5.7756331 0.35071313 17.358898 23.485245 + 2800 0.00015248569 0.36397077 6.543784 0.34602607 16.593884 23.483694 + 2900 0.00015489606 0.37934813 6.1899797 0.33043405 16.955717 23.47613 + 3000 0.00015278695 0.39471754 5.9452488 0.32529805 17.220286 23.490833 + 3100 0.00015341789 0.41006469 6.0749774 0.32882769 17.076914 23.480719 + 3200 0.00015290933 0.42540528 5.5026545 0.32707205 17.653628 23.483354 + 3300 0.00015288744 0.44072713 6.2852751 0.31666875 16.881495 23.483439 + 3400 0.00015333125 0.45606773 6.1795004 0.32985969 16.970099 23.479459 + 3500 0.0001528961 0.47143356 6.2157365 0.33771544 16.9356 23.489052 + 3600 0.00015356596 0.48675443 6.0613119 0.35105692 17.066771 23.47914 + 3700 0.00015202392 0.50205585 5.4238178 0.35780162 17.702862 23.484481 + 3800 0.00015388483 0.51735624 6.1107515 0.3531205 17.019242 23.483114 + 3900 0.00015303588 0.53270214 6.0216562 0.34830001 17.110251 23.480207 + 4000 0.00015396953 0.54801069 6.079106 0.3550684 17.052462 23.486637 + 4100 0.00015317391 0.56342459 6.1169754 0.33185539 17.036139 23.48497 + 4200 0.00015327712 0.57874199 5.4215835 0.33762379 17.722819 23.482026 + 4300 0.0001528997 0.594063 6.0529222 0.31570554 17.117873 23.486501 + 4400 0.00015332059 0.60930513 5.7366896 0.33712703 17.402424 23.476241 + 4500 0.00015373392 0.62434811 6.2605176 0.32263245 16.905442 23.488592 + 4600 0.00015343609 0.63976119 5.9602857 0.32297244 17.198763 23.482021 + 4700 0.00015266907 0.65511594 5.719579 0.33269619 17.43177 23.484045 + 4800 0.00015316621 0.6704581 5.6190537 0.34811179 17.519632 23.486797 + 4900 0.00015261317 0.68578477 6.0179421 0.35084208 17.109484 23.478269 + 5000 0.00015304874 0.70113556 5.9405925 0.35401126 17.190102 23.484706 +Loop time of 7.92939 on 4 procs for 5000 steps with 960 atoms + +97.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.6257 | 5.5547 | 6.386 | 30.0 | 70.05 +Neigh | 0.013979 | 0.020431 | 0.026448 | 4.0 | 0.26 +Comm | 0.024949 | 0.036925 | 0.054285 | 5.9 | 0.47 +Output | 0.35933 | 0.36402 | 0.37138 | 0.8 | 4.59 +Modify | 1.1183 | 1.9481 | 2.8842 | 50.8 | 24.57 +Other | | 0.005201 | | | 0.07 + +Nlocal: 240.000 ave 480 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 27.0000 ave 108 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Neighs: 6135.50 ave 12336 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 24542 +Ave neighs/atom = 25.564583 +Neighbor list builds = 89 +Dangerous builds = 0 +Total wall time: 0:00:07 diff --git a/examples/USER/smd/rubber_strip_pull/rubber_strip_pull.lmp b/examples/USER/smd/rubber_strip_pull/in.rubber_strip_pull similarity index 94% rename from examples/USER/smd/rubber_strip_pull/rubber_strip_pull.lmp rename to examples/USER/smd/rubber_strip_pull/in.rubber_strip_pull index 0e8be3b9da..b1cfc0978c 100644 --- a/examples/USER/smd/rubber_strip_pull/rubber_strip_pull.lmp +++ b/examples/USER/smd/rubber_strip_pull/in.rubber_strip_pull @@ -1,12 +1,11 @@ #################################################################################################### # -# TLSPH example: elongate a 2d strip of a linear elastic material py pulling its ends apart +# TLSPH example: elongate a 2d strip of a linear elastic material py pulling its ends apart # # unit system: GPa / mm / ms # #################################################################################################### - #################################################################################################### # MATERIAL PARAMETERS #################################################################################################### @@ -62,8 +61,8 @@ group top region top group bot region bot variable vel_up equal ${vel0}*(1.0-exp(-0.01*time)) variable vel_down equal -v_vel_up -fix veltop_fix top smd/setvelocity 0 v_vel_up 0 -fix velbot_fix bot smd/setvelocity 0 v_vel_down 0 +fix veltop_fix top smd/setvel 0 v_vel_up 0 +fix velbot_fix bot smd/setvel 0 v_vel_down 0 #################################################################################################### # INTERACTION PHYSICS / MATERIAL MODEL @@ -87,9 +86,9 @@ compute S all smd/tlsph/stress # Cauchy stress tensor compute E all smd/tlsph/strain # Green-Lagrange strain tensor compute nn all smd/tlsph/num/neighs # number of neighbors for each particle dump dump_id all custom 10 dump.LAMMPS id type x y z vx vy vz & - c_S[1] c_S[2] c_S[4] c_nn & - c_E[1] c_E[2] c_E[4] & - vx vy vz + c_S[1] c_S[2] c_S[4] c_nn & + c_E[1] c_E[2] c_E[4] & + vx vy vz dump_modify dump_id first yes #################################################################################################### diff --git a/examples/USER/smd/rubber_strip_pull/log.9Oct20.rubber_strip_pull.g++.1 b/examples/USER/smd/rubber_strip_pull/log.9Oct20.rubber_strip_pull.g++.1 new file mode 100644 index 0000000000..f7394db4a2 --- /dev/null +++ b/examples/USER/smd/rubber_strip_pull/log.9Oct20.rubber_strip_pull.g++.1 @@ -0,0 +1,206 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +#################################################################################################### +# +# TLSPH example: elongate a 2d strip of a linear elastic material py pulling its ends apart +# +# unit system: GPa / mm / ms +# +#################################################################################################### + +#################################################################################################### +# MATERIAL PARAMETERS +#################################################################################################### +variable E equal 1.0 # Young's modulus +variable nu equal 0.3 # Poisson ratio +variable rho equal 1 # initial mass density +variable q1 equal 0.06 # standard artificial viscosity linear coefficient +variable q2 equal 0.0 # standard artificial viscosity quadratic coefficient +variable hg equal 10.0 # hourglass control coefficient +variable cp equal 1.0 # heat capacity of material -- not used here + +#################################################################################################### +# INITIALIZE LAMMPS +#################################################################################################### +dimension 2 +units si +boundary sm sm p # simulation box boundaries +atom_style smd +atom_modify map array +comm_modify vel yes +neigh_modify every 10 delay 0 check yes # re-build neighbor list every 10 steps +newton off + +#################################################################################################### +# CREATE INITIAL GEOMETRY +#################################################################################################### +variable l0 equal 1.0 # lattice spacing for creating particles +lattice sq ${l0} +lattice sq 1 +Lattice spacing in x,y,z = 1.0000000 1.0000000 1.0000000 +region box block -10 10 -10 10 -0.1 0.1 units box +create_box 1 box +Created orthogonal box = (-10.000000 -10.000000 -0.1) to (10.000000 10.000000 0.1) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + create_atoms CPU = 0.001 seconds +group tlsph type 1 +400 atoms in group tlsph + + +#################################################################################################### +# DISCRETIZATION PARAMETERS +#################################################################################################### +variable h equal 2.01*${l0} # SPH smoothing kernel radius +variable h equal 2.01*1 +variable vol_one equal ${l0}^2 # volume of one particle -- assuming unit thickness +variable vol_one equal 1^2 +variable skin equal ${h} # Verlet list range +variable skin equal 2.01 +neighbor ${skin} bin +neighbor 2.01 bin +set group all volume ${vol_one} +set group all volume 1 +Setting atom values ... + 400 settings made for volume +set group all smd/mass/density ${rho} +set group all smd/mass/density 1 +Setting atom values ... + 400 settings made for smd/mass/density +set group all diameter ${h} # set SPH kernel radius +set group all diameter 2.01 +Setting atom values ... + 400 settings made for diameter + +#################################################################################################### +# DEFINE VELOCITY BOUNDARY CONDITIONS +#################################################################################################### +variable vel0 equal 0.005 # pull velocity +region top block EDGE EDGE 9.0 EDGE EDGE EDGE units box +region bot block EDGE EDGE EDGE -9.1 EDGE EDGE units box +group top region top +20 atoms in group top +group bot region bot +20 atoms in group bot +variable vel_up equal ${vel0}*(1.0-exp(-0.01*time)) +variable vel_up equal 0.005*(1.0-exp(-0.01*time)) +variable vel_down equal -v_vel_up +fix veltop_fix top smd/setvel 0 v_vel_up 0 +fix velbot_fix bot smd/setvel 0 v_vel_down 0 + +#################################################################################################### +# INTERACTION PHYSICS / MATERIAL MODEL +#################################################################################################### +pair_style smd/tlsph +pair_coeff 1 1 *COMMON ${rho} ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 1 ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 1 0.3 ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 1 0.3 0.06 ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 1 0.3 0.06 0 ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 1 0.3 0.06 0 10 ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 1 0.3 0.06 0 10 1 *STRENGTH_LINEAR *EOS_LINEAR *END + +#################################################################################################### +# TIME INTEGRATION +#################################################################################################### +fix dtfix tlsph smd/adjust_dt 0.1 # dynamically adjust time increment every step +fix integration_fix tlsph smd/integrate_tlsph + +#################################################################################################### +# SPECIFY TRAJECTORY OUTPUT +#################################################################################################### +compute S all smd/tlsph/stress # Cauchy stress tensor +compute E all smd/tlsph/strain # Green-Lagrange strain tensor +compute nn all smd/tlsph/num/neighs # number of neighbors for each particle +dump dump_id all custom 10 dump.LAMMPS id type x y z vx vy vz c_S[1] c_S[2] c_S[4] c_nn c_E[1] c_E[2] c_E[4] vx vy vz +dump_modify dump_id first yes + +#################################################################################################### +# STATUS OUTPUT +#################################################################################################### +variable stress equal 0.5*(f_velbot_fix[2]-f_veltop_fix[2])/20 # stress = force / initial width +variable length equal xcm(top,y)-xcm(bot,y) +variable strain equal (v_length-${length})/${length} # engineering strain +variable strain equal (v_length-19)/${length} +variable strain equal (v_length-19)/19 +fix stress_curve all print 10 "${strain} ${stress}" file stress_strain.dat screen no + +thermo 100 +thermo_style custom step dt f_dtfix v_strain + +#################################################################################################### +# RUN SIMULATION +#################################################################################################### +run 2500 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.02 + ghost atom cutoff = 4.02 + binsize = 2.01, bins = 10 10 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair smd/tlsph, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/2d/newtoff + bin: standard + +TLSPH neighbors: + max # of neighbors for a single particle = 12 + average # of neighbors/particle in group tlsph = 11.01 +Per MPI rank memory allocation (min/avg/max) = 28.28 | 28.28 | 28.28 Mbytes +Step Dt f_dtfix v_strain + 0 1e-16 0 0 + 100 0.17317865 17.148126 0.00073838703 + 200 0.17302794 34.459008 0.0028069616 + 300 0.1728021 51.751078 0.0059887051 + 400 0.17250637 69.016914 0.010099618 + 500 0.17216933 86.251256 0.014984838 + 600 0.17178723 103.44937 0.020514034 + 700 0.17138012 120.60826 0.02657841 + 800 0.17094835 137.72494 0.033086624 + 900 0.17048766 154.79684 0.039962191 + 1000 0.17001247 171.8224 0.047141498 + 1100 0.16952868 188.79946 0.054570846 + 1200 0.1690323 205.72795 0.062206334 + 1300 0.16853845 222.60654 0.070010475 + 1400 0.16803316 239.43548 0.077952714 + 1500 0.16753793 256.21417 0.086006923 + 1600 0.16703225 272.94295 0.094151722 + 1700 0.16654035 289.6218 0.10236896 + 1800 0.16604036 306.25101 0.11064355 + 1900 0.16555457 322.83105 0.11896297 + 2000 0.1650644 339.36209 0.12731648 + 2100 0.16458608 355.84498 0.13569549 + 2200 0.16410847 372.27975 0.14409231 + 2300 0.16363867 388.66748 0.15250107 + 2400 0.16317499 405.0082 0.16091628 + 2500 0.16271459 421.30301 0.16933392 +Loop time of 1.95516 on 1 procs for 2500 steps with 400 atoms + +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.535 | 1.535 | 1.535 | 0.0 | 78.51 +Neigh | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 +Comm | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 +Output | 0.39186 | 0.39186 | 0.39186 | 0.0 | 20.04 +Modify | 0.026408 | 0.026408 | 0.026408 | 0.0 | 1.35 +Other | | 0.001638 | | | 0.08 + +Nlocal: 400.000 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 8078.00 ave 8078 max 8078 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8078 +Ave neighs/atom = 20.195000 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/USER/smd/rubber_strip_pull/log.9Oct20.rubber_strip_pull.g++.4 b/examples/USER/smd/rubber_strip_pull/log.9Oct20.rubber_strip_pull.g++.4 new file mode 100644 index 0000000000..75fb4c86ed --- /dev/null +++ b/examples/USER/smd/rubber_strip_pull/log.9Oct20.rubber_strip_pull.g++.4 @@ -0,0 +1,206 @@ +LAMMPS (9 Oct 2020) + using 1 OpenMP thread(s) per MPI task +#################################################################################################### +# +# TLSPH example: elongate a 2d strip of a linear elastic material py pulling its ends apart +# +# unit system: GPa / mm / ms +# +#################################################################################################### + +#################################################################################################### +# MATERIAL PARAMETERS +#################################################################################################### +variable E equal 1.0 # Young's modulus +variable nu equal 0.3 # Poisson ratio +variable rho equal 1 # initial mass density +variable q1 equal 0.06 # standard artificial viscosity linear coefficient +variable q2 equal 0.0 # standard artificial viscosity quadratic coefficient +variable hg equal 10.0 # hourglass control coefficient +variable cp equal 1.0 # heat capacity of material -- not used here + +#################################################################################################### +# INITIALIZE LAMMPS +#################################################################################################### +dimension 2 +units si +boundary sm sm p # simulation box boundaries +atom_style smd +atom_modify map array +comm_modify vel yes +neigh_modify every 10 delay 0 check yes # re-build neighbor list every 10 steps +newton off + +#################################################################################################### +# CREATE INITIAL GEOMETRY +#################################################################################################### +variable l0 equal 1.0 # lattice spacing for creating particles +lattice sq ${l0} +lattice sq 1 +Lattice spacing in x,y,z = 1.0000000 1.0000000 1.0000000 +region box block -10 10 -10 10 -0.1 0.1 units box +create_box 1 box +Created orthogonal box = (-10.000000 -10.000000 -0.1) to (10.000000 10.000000 0.1) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + create_atoms CPU = 0.001 seconds +group tlsph type 1 +400 atoms in group tlsph + + +#################################################################################################### +# DISCRETIZATION PARAMETERS +#################################################################################################### +variable h equal 2.01*${l0} # SPH smoothing kernel radius +variable h equal 2.01*1 +variable vol_one equal ${l0}^2 # volume of one particle -- assuming unit thickness +variable vol_one equal 1^2 +variable skin equal ${h} # Verlet list range +variable skin equal 2.01 +neighbor ${skin} bin +neighbor 2.01 bin +set group all volume ${vol_one} +set group all volume 1 +Setting atom values ... + 400 settings made for volume +set group all smd/mass/density ${rho} +set group all smd/mass/density 1 +Setting atom values ... + 400 settings made for smd/mass/density +set group all diameter ${h} # set SPH kernel radius +set group all diameter 2.01 +Setting atom values ... + 400 settings made for diameter + +#################################################################################################### +# DEFINE VELOCITY BOUNDARY CONDITIONS +#################################################################################################### +variable vel0 equal 0.005 # pull velocity +region top block EDGE EDGE 9.0 EDGE EDGE EDGE units box +region bot block EDGE EDGE EDGE -9.1 EDGE EDGE units box +group top region top +20 atoms in group top +group bot region bot +20 atoms in group bot +variable vel_up equal ${vel0}*(1.0-exp(-0.01*time)) +variable vel_up equal 0.005*(1.0-exp(-0.01*time)) +variable vel_down equal -v_vel_up +fix veltop_fix top smd/setvel 0 v_vel_up 0 +fix velbot_fix bot smd/setvel 0 v_vel_down 0 + +#################################################################################################### +# INTERACTION PHYSICS / MATERIAL MODEL +#################################################################################################### +pair_style smd/tlsph +pair_coeff 1 1 *COMMON ${rho} ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 ${E} ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 1 ${nu} ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 1 0.3 ${q1} ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 1 0.3 0.06 ${q2} ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 1 0.3 0.06 0 ${hg} ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 1 0.3 0.06 0 10 ${cp} *STRENGTH_LINEAR *EOS_LINEAR *END +pair_coeff 1 1 *COMMON 1 1 0.3 0.06 0 10 1 *STRENGTH_LINEAR *EOS_LINEAR *END + +#################################################################################################### +# TIME INTEGRATION +#################################################################################################### +fix dtfix tlsph smd/adjust_dt 0.1 # dynamically adjust time increment every step +fix integration_fix tlsph smd/integrate_tlsph + +#################################################################################################### +# SPECIFY TRAJECTORY OUTPUT +#################################################################################################### +compute S all smd/tlsph/stress # Cauchy stress tensor +compute E all smd/tlsph/strain # Green-Lagrange strain tensor +compute nn all smd/tlsph/num/neighs # number of neighbors for each particle +dump dump_id all custom 10 dump.LAMMPS id type x y z vx vy vz c_S[1] c_S[2] c_S[4] c_nn c_E[1] c_E[2] c_E[4] vx vy vz +dump_modify dump_id first yes + +#################################################################################################### +# STATUS OUTPUT +#################################################################################################### +variable stress equal 0.5*(f_velbot_fix[2]-f_veltop_fix[2])/20 # stress = force / initial width +variable length equal xcm(top,y)-xcm(bot,y) +variable strain equal (v_length-${length})/${length} # engineering strain +variable strain equal (v_length-19)/${length} +variable strain equal (v_length-19)/19 +fix stress_curve all print 10 "${strain} ${stress}" file stress_strain.dat screen no + +thermo 100 +thermo_style custom step dt f_dtfix v_strain + +#################################################################################################### +# RUN SIMULATION +#################################################################################################### +run 2500 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.02 + ghost atom cutoff = 4.02 + binsize = 2.01, bins = 10 10 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair smd/tlsph, perpetual + attributes: half, newton off, size + pair build: half/size/bin/newtoff + stencil: half/bin/2d/newtoff + bin: standard + +TLSPH neighbors: + max # of neighbors for a single particle = 12 + average # of neighbors/particle in group tlsph = 11.01 +Per MPI rank memory allocation (min/avg/max) = 28.28 | 28.29 | 28.30 Mbytes +Step Dt f_dtfix v_strain + 0 1e-16 0 0 + 100 0.17317865 17.148126 0.00073838703 + 200 0.17302794 34.459008 0.0028069616 + 300 0.1728021 51.751078 0.0059887051 + 400 0.17250637 69.016914 0.010099618 + 500 0.17216933 86.251256 0.014984838 + 600 0.17178723 103.44937 0.020514034 + 700 0.17138012 120.60826 0.02657841 + 800 0.17094835 137.72494 0.033086624 + 900 0.17048766 154.79684 0.039962191 + 1000 0.17001247 171.8224 0.047141498 + 1100 0.16952868 188.79946 0.054570846 + 1200 0.1690323 205.72795 0.062206334 + 1300 0.16853845 222.60654 0.070010475 + 1400 0.16803316 239.43548 0.077952714 + 1500 0.16753793 256.21417 0.086006923 + 1600 0.16703225 272.94295 0.094151722 + 1700 0.16654035 289.6218 0.10236896 + 1800 0.16604036 306.25101 0.11064355 + 1900 0.16555457 322.83105 0.11896297 + 2000 0.1650644 339.36209 0.12731648 + 2100 0.16458608 355.84498 0.13569549 + 2200 0.16410847 372.27975 0.14409231 + 2300 0.16363867 388.66748 0.15250107 + 2400 0.16317499 405.0082 0.16091628 + 2500 0.16271459 421.30301 0.16933392 +Loop time of 0.630632 on 4 procs for 2500 steps with 400 atoms + +97.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.43174 | 0.44288 | 0.45437 | 1.3 | 70.23 +Neigh | 4.0531e-05 | 4.2737e-05 | 4.6015e-05 | 0.0 | 0.01 +Comm | 0.015033 | 0.02121 | 0.025645 | 2.6 | 3.36 +Output | 0.11669 | 0.12027 | 0.12409 | 0.8 | 19.07 +Modify | 0.035852 | 0.045031 | 0.056387 | 3.6 | 7.14 +Other | | 0.001202 | | | 0.19 + +Nlocal: 100.000 ave 109 max 91 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 103.000 ave 105 max 101 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 2384.00 ave 2610 max 2158 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 9536 +Ave neighs/atom = 23.840000 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/accelerate/Make.list b/examples/accelerate/Make.list deleted file mode 100644 index abef5cffe4..0000000000 --- a/examples/accelerate/Make.list +++ /dev/null @@ -1,41 +0,0 @@ -# desktop builds for dual hex-core Xeons and Fermi GPUs -# use mpicxx or nvcc with its default compiler -# use default FFT support = KISS library - -# build with one accelerator package - -cpu: -d ../.. -j 16 -p none asphere molecule kspace rigid orig -o cpu file clean mpi - -omp: -d ../.. -j 16 -p none asphere molecule kspace rigid omp orig -o omp file clean mpi - -opt: -d ../.. -j 16 -p none asphere molecule kspace rigid opt orig -o opt file clean mpi - -cuda_double: -d ../.. -j 16 -p none asphere molecule kspace rigid cuda orig -cuda mode=double arch=21 -o cuda_double lib-cuda file clean mpi - -cuda_mixed: -d ../.. -j 16 -p none asphere molecule kspace rigid cuda orig -cuda mode=mixed arch=21 -o cuda_mixed lib-cuda file clean mpi - -cuda_single: -d ../.. -j 16 -p none asphere molecule kspace rigid cuda orig -cuda mode=single arch=21 -o cuda_single lib-cuda file clean mpi - -gpu_double: -d ../.. -j 16 -p none asphere molecule kspace rigid gpu orig -gpu mode=double arch=21 -o gpu_double lib-gpu file clean mpi - -gpu_mixed: -d ../.. -j 16 -p none asphere molecule kspace rigid gpu orig -gpu mode=mixed arch=21 -o gpu_mixed lib-gpu file clean mpi - -gpu_single: -d ../.. -j 16 -p none asphere molecule kspace rigid gpu orig -gpu mode=single arch=21 -o gpu_single lib-gpu file clean mpi - -intel_cpu: -d ../.. -j 16 -p none asphere molecule kspace rigid intel omp orig -cc mpi wrap=icc -intel cpu -o intel_cpu file clean mpi - -#intel_phi: -d ../.. -j 16 -p none asphere molecule kspace rigid intel omp orig -intel phi -o intel_phi file clean mpi - -kokkos_omp: -d ../.. -j 16 -p none asphere molecule kspace rigid kokkos orig -kokkos omp -o kokkos_omp file clean mpi - -kokkos_cuda: -d ../.. -j 16 -p none asphere molecule kspace rigid kokkos orig -cc nvcc wrap=mpi -kokkos cuda arch=21 -o kokkos_cuda file clean mpi - -#kokkos_phi: -d ../.. -j 16 -p none asphere molecule kspace rigid kokkos orig -kokkos phi -o kokkos_phi file clean mpi - -# build with all accelerator packages for CPU - -all_cpu: -d ../.. -j 16 -p asphere molecule kspace rigid none opt omp intel kokkos orig -cc mpi wrap=icc -intel cpu -kokkos omp -o all_cpu file clean mpi - -# build with all accelerator packages for GPU - -all_gpu: -d ../.. -j 16 -p none asphere molecule kspace rigid omp gpu cuda kokkos orig -cc nvcc wrap=mpi -cuda mode=double arch=21 -gpu mode=double arch=21 -kokkos cuda arch=21 -o all_gpu lib-all file clean mpi diff --git a/examples/accelerate/README b/examples/accelerate/README deleted file mode 100644 index c4eb5dcc8d..0000000000 --- a/examples/accelerate/README +++ /dev/null @@ -1,106 +0,0 @@ -These are example scripts that can be run with any of -the acclerator packages in LAMMPS: - -GPU, USER-INTEL, KOKKOS, USER-OMP, OPT - -The easiest way to build LAMMPS with these packages -is via the flags described in Section 4 of the manual. -The easiest way to run these scripts is by using the appropriate -Details on the individual accelerator packages -can be found in doc/Section_accelerate.html. - ---------------------- - -Build LAMMPS with one or more of the accelerator packages - -Note that in addition to any accelerator packages, these packages also -need to be installed to run all of the example scripts: ASPHERE, -MOLECULE, KSPACE, RIGID. - -These two targets will build a single LAMMPS executable with all the -CPU accelerator packages installed (USER-INTEL for CPU, KOKKOS for -OMP, USER-OMP, OPT) or all the GPU accelerator packages installed -(GPU, KOKKOS for CUDA): - -For any build with GPU, or KOKKOS for CUDA, be sure to set -the arch=XX setting to the appropriate value for the GPUs and Cuda -environment on your system. - ---------------------- - -Running with each of the accelerator packages - -All of the input scripts have a default problem size and number of -timesteps: - -in.lj = LJ melt with cutoff of 2.5 = 32K atoms for 100 steps -in.lj.5.0 = same with cutoff of 5.0 = 32K atoms for 100 steps -in.phosphate = 11K atoms for 100 steps -in.rhodo = 32K atoms for 100 steps -in.lc = 33K atoms for 100 steps (after 200 steps equilibration) - -These can be reset using the x,y,z and t variables in the command -line. E.g. adding "-v x 2 -v y 2 -v z 4 -t 1000" to any of the run -command below would run a 16x larger problem (2x2x4) for 1000 steps. - -Here are example run commands using each of the accelerator packages: - -** CPU only - -lmp_cpu < in.lj -mpirun -np 4 lmp_cpu -in in.lj - -** OPT package - -lmp_opt -sf opt < in.lj -mpirun -np 4 lmp_opt -sf opt -in in.lj - -** USER-OMP package - -lmp_omp -sf omp -pk omp 1 < in.lj -mpirun -np 4 lmp_omp -sf opt -pk omp 1 -in in.lj # 4 MPI, 1 thread/MPI -mpirun -np 2 lmp_omp -sf opt -pk omp 4 -in in.lj # 2 MPI, 4 thread/MPI - -** GPU package - -lmp_gpu_double -sf gpu < in.lj -mpirun -np 8 lmp_gpu_double -sf gpu < in.lj # 8 MPI, 8 MPI/GPU -mpirun -np 12 lmp_gpu_double -sf gpu -pk gpu 2 < in.lj # 12 MPI, 6 MPI/GPU -mpirun -np 4 lmp_gpu_double -sf gpu -pk gpu 2 tpa 8 < in.lj.5.0 # 4 MPI, 2 MPI/GPU - -Note that when running in.lj.5.0 (which has a long cutoff) with the -GPU package, the "-pk tpa" setting should be > 1 (e.g. 8) for best -performance. - -** KOKKOS package for OMP - -lmp_kokkos_omp -k on t 1 -sf kk -pk kokkos neigh half < in.lj -mpirun -np 2 lmp_kokkos_omp -k on t 4 -sf kk < in.lj # 2 MPI, 4 thread/MPI - -Note that when running with just 1 thread/MPI, "-pk kokkos neigh half" -was specified to use half neighbor lists which are faster when running -on just 1 thread. - -** KOKKOS package for CUDA - -lmp_kokkos_cuda -k on t 1 -sf kk < in.lj # 1 thread, 1 GPU -mpirun -np 2 lmp_kokkos_cuda -k on t 6 g 2 -sf kk < in.lj # 2 MPI, 6 thread/MPI, 1 MPI/GPU - -** KOKKOS package for PHI - -mpirun -np 1 lmp_kokkos_phi -k on t 240 -sf kk -in in.lj # 1 MPI, 240 threads/MPI -mpirun -np 30 lmp_kokkos_phi -k on t 8 -sf kk -in in.lj # 30 MPI, 8 threads/MPI - -** USER-INTEL package for CPU - -lmp_intel_cpu -sf intel < in.lj -mpirun -np 4 lmp_intl_cpu -sf intel < in.lj # 4 MPI -mpirun -np 4 lmp_intl_cpu -sf intel -pk omp 2 < in.lj # 4 MPI, 2 thread/MPI - -** USER-INTEL package for PHI - -lmp_intel_phi -sf intel -pk intel 1 omp 16 < in.lc # 1 MPI, 16 CPU thread/MPI, 1 Phi, 240 Phi thread/MPI -mpirun -np 4 lmp_intel_phi -sf intel -pk intel 1 omp 2 < in.lc # 4 MPI, 2 CPU threads/MPI, 1 Phi, 60 Phi thread/MPI - -Note that there is currently no Phi support for pair_style lj/cut in -the USER-INTEL package. diff --git a/examples/accelerate/data.phosphate b/examples/accelerate/data.phosphate deleted file mode 100644 index 4809dc70ac..0000000000 --- a/examples/accelerate/data.phosphate +++ /dev/null @@ -1,21922 +0,0 @@ -LAMMPS data file from restart file: timestep = 2300000, procs = 1 - -10950 atoms - -3 atom types - -3.3020149922683089e+01 8.6979850077318886e+01 xlo xhi -3.3020149922683089e+01 8.6979850077318886e+01 ylo yhi -3.3020149922683089e+01 8.6979850077318886e+01 zlo zhi - -Masses - -1 6.94 -2 30 -3 16 - -Atoms - -5463 3 -7.4000000953674316e-01 7.0676406860351562e+01 3.7625564575195312e+01 5.0404411315917969e+01 -1 1 0 -402 2 1.8500000238418579e+00 6.8157226562500000e+01 4.6085372924804688e+01 8.4884017944335938e+01 -1 0 -1 -8911 3 -7.4000000953674316e-01 5.2260524749755859e+01 8.6196044921875000e+01 4.5918945312500000e+01 0 -1 1 -2354 2 1.8500000238418579e+00 4.2486614227294922e+01 4.1867443084716797e+01 4.1373374938964844e+01 0 0 1 -9464 3 -7.4000000953674316e-01 8.2748733520507812e+01 4.5790035247802734e+01 5.1023464202880859e+01 -1 0 1 -2171 2 1.8500000238418579e+00 8.3124130249023438e+01 7.8775550842285156e+01 4.2085876464843750e+01 -1 -1 1 -9378 3 -7.4000000953674316e-01 3.4525768280029297e+01 8.5904006958007812e+01 4.2582099914550781e+01 0 -1 1 -3610 3 -7.4000000953674316e-01 5.1174293518066406e+01 4.6978977203369141e+01 8.3476417541503906e+01 0 0 -1 -6468 3 -7.4000000953674316e-01 5.7061195373535156e+01 4.6211250305175781e+01 8.2488533020019531e+01 0 0 -1 -85 1 3.7000000476837158e-01 5.2763397216796875e+01 6.5038055419921875e+01 5.3075317382812500e+01 1 -1 -1 -5303 3 -7.4000000953674316e-01 5.1252948760986328e+01 3.3987667083740234e+01 3.6899776458740234e+01 0 0 0 -2312 2 1.8500000238418579e+00 4.0049030303955078e+01 8.0681945800781250e+01 7.6533416748046875e+01 0 -1 0 -5617 3 -7.4000000953674316e-01 5.5550880432128906e+01 3.8740242004394531e+01 4.2217643737792969e+01 0 0 0 -10463 3 -7.4000000953674316e-01 4.3726249694824219e+01 3.9108455657958984e+01 8.2423873901367188e+01 0 0 0 -3648 3 -7.4000000953674316e-01 4.7705844879150391e+01 4.7501720428466797e+01 4.3614498138427734e+01 0 0 0 -3571 3 -7.4000000953674316e-01 3.3077461242675781e+01 4.7157432556152344e+01 3.5177570343017578e+01 0 0 0 -4413 3 -7.4000000953674316e-01 5.8554069519042969e+01 8.6314773559570312e+01 8.3069923400878906e+01 0 -1 -1 -4826 3 -7.4000000953674316e-01 4.6327091217041016e+01 3.6308002471923828e+01 3.5881088256835938e+01 0 0 0 -4782 3 -7.4000000953674316e-01 3.5574321746826172e+01 8.5029525756835938e+01 8.3213058471679688e+01 0 -1 -1 -5251 3 -7.4000000953674316e-01 5.5072334289550781e+01 4.6350387573242188e+01 3.7371910095214844e+01 0 0 0 -1324 2 1.8500000238418579e+00 5.4430198669433594e+01 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6.8307771682739258e+00 1.0634747505187988e+01 -8397 3.9845299720764160e+00 -5.1447257995605469e+00 3.8146526813507080e+00 -7781 2.3967862129211426e+00 -4.9616875648498535e+00 2.5831928476691246e-02 -7578 2.3983435630798340e+00 1.1338689923286438e-01 -1.4328536987304688e+00 -10153 -1.8529449701309204e+00 7.0519156455993652e+00 6.2715277671813965e+00 -10894 2.9623346328735352e+00 -2.5958268642425537e+00 7.6036238670349121e-01 -3140 4.8561377525329590e+00 2.6210956573486328e+00 1.2501786947250366e+00 -6875 -5.0218710899353027e+00 -1.2971740961074829e+00 1.2023125588893890e-01 -10361 4.4477787017822266e+00 5.7966523170471191e+00 -7.5444145202636719e+00 -2913 -6.9875712394714355e+00 1.4279462099075317e+00 -2.4945096969604492e+00 -3546 6.6477155685424805e+00 -6.3946789503097534e-01 -5.8848304748535156e+00 -8112 -9.1529550552368164e+00 1.1597992479801178e-01 5.8808593750000000e+00 -2280 -2.3846151828765869e+00 2.7754471302032471e+00 4.2493219375610352e+00 -1124 -3.2529280185699463e+00 -4.7806099057197571e-01 -3.6800473928451538e-01 - diff --git a/examples/accelerate/in.lc b/examples/accelerate/in.lc deleted file mode 100644 index 4dbdbb8554..0000000000 --- a/examples/accelerate/in.lc +++ /dev/null @@ -1,57 +0,0 @@ -# Gay-Berne benchmark -# biaxial ellipsoid mesogens in isotropic phase -# shape: 2 1.5 1 -# cutoff 4.0 with skin 0.8 -# NPT, T=2.4, P=8.0 - -variable x index 1 -variable y index 1 -variable z index 1 -variable t index 100 - -variable i equal $x*32 -variable j equal $y*32 -variable k equal $z*32 - -units lj -atom_style ellipsoid - -# create lattice of ellipsoids - -lattice sc 0.22 -region box block 0 $i 0 $j 0 $k -create_box 1 box -create_atoms 1 box - -set type 1 mass 1.5 -set type 1 shape 1 1.5 2 -set group all quat/random 982381 - -compute rot all temp/asphere -group spheroid type 1 -variable dof equal count(spheroid)+3 -compute_modify rot extra/dof ${dof} - -velocity all create 2.4 41787 loop geom - -pair_style gayberne 1.0 3.0 1.0 4.0 -pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2 - -neighbor 0.8 bin - -timestep 0.002 -thermo 100 - -# equilibration run - -fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1 -compute_modify 1_temp extra/dof ${dof} -run 200 - -# dynamics run - -reset_timestep 0 -unfix 1 -fix 1 all nve/asphere - -run $t diff --git a/examples/accelerate/in.lj b/examples/accelerate/in.lj deleted file mode 100644 index beaf9666f1..0000000000 --- a/examples/accelerate/in.lj +++ /dev/null @@ -1,33 +0,0 @@ -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 -variable t index 100 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units lj -atom_style atomic - -lattice fcc 0.8442 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 - -run $t diff --git a/examples/accelerate/in.lj.5.0 b/examples/accelerate/in.lj.5.0 deleted file mode 100644 index f2bd56bbb6..0000000000 --- a/examples/accelerate/in.lj.5.0 +++ /dev/null @@ -1,33 +0,0 @@ -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 -variable t index 100 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units lj -atom_style atomic - -lattice fcc 0.8442 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 5.0 -pair_coeff 1 1 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 - -run $t diff --git a/examples/accelerate/in.phosphate b/examples/accelerate/in.phosphate deleted file mode 100644 index b2c43e5d53..0000000000 --- a/examples/accelerate/in.phosphate +++ /dev/null @@ -1,33 +0,0 @@ -# GI-System - -variable x index 1 -variable y index 1 -variable z index 1 -variable t index 100 - -units metal -atom_style charge - -read_data data.phosphate - -replicate $x $y $z - -pair_style lj/cut/coul/long 15.0 - -pair_coeff 1 1 0.0 0.29 -pair_coeff 1 2 0.0 0.29 -pair_coeff 1 3 0.000668 2.5738064 -pair_coeff 2 2 0.0 0.29 -pair_coeff 2 3 0.004251 1.91988674 -pair_coeff 3 3 0.012185 2.91706967 - -kspace_style pppm 1e-5 - -neighbor 2.0 bin - -thermo 100 -timestep 0.001 - -fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 - -run $t diff --git a/examples/accelerate/in.rhodo b/examples/accelerate/in.rhodo deleted file mode 100644 index 4399dd9c89..0000000000 --- a/examples/accelerate/in.rhodo +++ /dev/null @@ -1,34 +0,0 @@ -# Rhodopsin model - -variable x index 1 -variable y index 1 -variable z index 1 -variable t index 100 - -units real -neigh_modify delay 5 every 1 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -pair_style lj/charmm/coul/long 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 - -read_data ../../bench/data.rhodo - -replicate $x $y $z - -fix 1 all shake 0.0001 5 0 m 1.0 a 232 -fix 2 all npt temp 300.0 300.0 100.0 & - z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo 100 -thermo_style multi -timestep 2.0 - -run $t diff --git a/examples/accelerate/log.lj.1Feb14.gpu.1 b/examples/accelerate/log.lj.1Feb14.gpu.1 deleted file mode 100644 index 7324347833..0000000000 --- a/examples/accelerate/log.lj.1Feb14.gpu.1 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (1 Feb 2014) -# 3d Lennard-Jones melt - -newton off -package gpu force/neigh 0 1 1 - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable xx equal 20*2 -variable yy equal 20*$y -variable yy equal 20*2 -variable zz equal 20*$z -variable zz equal 20*2 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 40 0 ${yy} 0 ${zz} -region box block 0 40 0 40 0 ${zz} -region box block 0 40 0 40 0 40 -create_box 1 box -Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 256000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut/gpu 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 1000 -Memory usage per processor = 46.8462 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733683 0 -4.6133768 -5.0196737 - 100 0.75865617 -5.760326 0 -4.6223462 0.19586079 - 200 0.75643086 -5.7572859 0 -4.6226441 0.22641241 - 300 0.74927423 -5.7463997 0 -4.6224927 0.29737707 - 400 0.74049393 -5.7329259 0 -4.6221893 0.3776681 - 500 0.73092107 -5.7182622 0 -4.6218849 0.46900655 - 600 0.72320925 -5.7064076 0 -4.6215979 0.53444495 - 700 0.71560947 -5.6946702 0 -4.6212602 0.59905402 - 800 0.71306623 -5.6906095 0 -4.6210143 0.62859381 - 900 0.70675364 -5.6807352 0 -4.6206089 0.68471945 - 1000 0.7044073 -5.6771664 0 -4.6205596 0.70033364 -Loop time of 21.016 on 1 procs for 1000 steps with 256000 atoms - -Pair time (%) = 13.4638 (64.0646) -Neigh time (%) = 6.74725e-05 (0.000321052) -Comm time (%) = 1.09447 (5.20779) -Outpt time (%) = 0.0103211 (0.0491108) -Other time (%) = 6.44732 (30.6781) - -Nlocal: 256000 ave 256000 max 256000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 69917 ave 69917 max 69917 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 50 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/accelerate/log.lj.1Feb14.gpu.4 b/examples/accelerate/log.lj.1Feb14.gpu.4 deleted file mode 100644 index 843d922854..0000000000 --- a/examples/accelerate/log.lj.1Feb14.gpu.4 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (1 Feb 2014) -# 3d Lennard-Jones melt - -newton off -package gpu force/neigh 0 1 1 - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable xx equal 20*2 -variable yy equal 20*$y -variable yy equal 20*2 -variable zz equal 20*$z -variable zz equal 20*2 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 40 0 ${yy} 0 ${zz} -region box block 0 40 0 40 0 ${zz} -region box block 0 40 0 40 0 40 -create_box 1 box -Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 256000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut/gpu 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 1000 -Memory usage per processor = 14.5208 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733683 0 -4.6133768 -5.0196737 - 100 0.75865617 -5.760326 0 -4.6223462 0.19586079 - 200 0.75643087 -5.7572859 0 -4.6226441 0.2264124 - 300 0.74927423 -5.7463997 0 -4.6224927 0.29737713 - 400 0.7404939 -5.7329258 0 -4.6221893 0.37766836 - 500 0.73092104 -5.7182626 0 -4.6218853 0.46900587 - 600 0.72320865 -5.7064076 0 -4.6215989 0.53444677 - 700 0.71560468 -5.6946635 0 -4.6212607 0.59907258 - 800 0.7130474 -5.6905859 0 -4.621019 0.62875333 - 900 0.70683795 -5.680864 0 -4.6206112 0.6839564 - 1000 0.70454326 -5.6773491 0 -4.6205384 0.69975744 -Loop time of 8.72938 on 4 procs for 1000 steps with 256000 atoms - -Pair time (%) = 5.30046 (60.7198) -Neigh time (%) = 5.78761e-05 (0.000663004) -Comm time (%) = 1.62433 (18.6076) -Outpt time (%) = 0.0129588 (0.14845) -Other time (%) = 1.79157 (20.5235) - -Nlocal: 64000 ave 64066 max 63924 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Nghost: 30535 ave 30559 max 30518 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 50 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/accelerate/log.lj.1Feb14.kokkos.cuda.1 b/examples/accelerate/log.lj.1Feb14.kokkos.cuda.1 deleted file mode 100644 index 8dd9caca4c..0000000000 --- a/examples/accelerate/log.lj.1Feb14.kokkos.cuda.1 +++ /dev/null @@ -1,68 +0,0 @@ -LAMMPS (27 May 2014) -KOKKOS mode is enabled (../lammps.cpp:468) - using 6 OpenMP thread(s) per MPI task -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -run 100 -Memory usage per processor = 16.9509 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 - 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 -Loop time of 0.57192 on 6 procs (1 MPI x 6 OpenMP) for 100 steps with 32000 atoms - -Pair time (%) = 0.205416 (35.917) -Neigh time (%) = 0.112468 (19.665) -Comm time (%) = 0.174223 (30.4629) -Outpt time (%) = 0.000159025 (0.0278055) -Other time (%) = 0.0796535 (13.9274) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19657 ave 19657 max 19657 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 2.40567e+06 ave 2.40567e+06 max 2.40567e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2405666 -Ave neighs/atom = 75.1771 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/accelerate/log.lj.1Feb14.kokkos.cuda.2 b/examples/accelerate/log.lj.1Feb14.kokkos.cuda.2 deleted file mode 100644 index 938485a350..0000000000 --- a/examples/accelerate/log.lj.1Feb14.kokkos.cuda.2 +++ /dev/null @@ -1,68 +0,0 @@ -LAMMPS (27 May 2014) -KOKKOS mode is enabled (../lammps.cpp:468) - using 6 OpenMP thread(s) per MPI task -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) - 1 by 1 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -run 100 -Memory usage per processor = 8.95027 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 - 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 -Loop time of 0.689608 on 12 procs (2 MPI x 6 OpenMP) for 100 steps with 32000 atoms - -Pair time (%) = 0.210953 (30.5903) -Neigh time (%) = 0.122991 (17.8349) -Comm time (%) = 0.25264 (36.6353) -Outpt time (%) = 0.000259042 (0.0375636) -Other time (%) = 0.102765 (14.9019) - -Nlocal: 16000 ave 16001 max 15999 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 13632.5 ave 13635 max 13630 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 0 -FullNghs: 1.20283e+06 ave 1.20347e+06 max 1.2022e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 2405666 -Ave neighs/atom = 75.1771 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/accelerate/log.lj.1Feb14.kokkos.omp.1 b/examples/accelerate/log.lj.1Feb14.kokkos.omp.1 deleted file mode 100644 index 76c5f5747a..0000000000 --- a/examples/accelerate/log.lj.1Feb14.kokkos.omp.1 +++ /dev/null @@ -1,68 +0,0 @@ -LAMMPS (27 May 2014) -KOKKOS mode is enabled (../lammps.cpp:468) - using 1 OpenMP thread(s) per MPI task -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -package kokkos neigh half - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -run 100 -Memory usage per processor = 7.79551 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 - 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 -Loop time of 2.29105 on 1 procs (1 MPI x 1 OpenMP) for 100 steps with 32000 atoms - -Pair time (%) = 1.82425 (79.6249) -Neigh time (%) = 0.338632 (14.7806) -Comm time (%) = 0.0366232 (1.59853) -Outpt time (%) = 0.000144005 (0.00628553) -Other time (%) = 0.0914049 (3.98965) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19657 ave 19657 max 19657 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.20283e+06 ave 1.20283e+06 max 1.20283e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1202833 -Ave neighs/atom = 37.5885 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/accelerate/log.lj.1Feb14.kokkos.omp.4 b/examples/accelerate/log.lj.1Feb14.kokkos.omp.4 deleted file mode 100644 index 2b6001025b..0000000000 --- a/examples/accelerate/log.lj.1Feb14.kokkos.omp.4 +++ /dev/null @@ -1,68 +0,0 @@ -LAMMPS (27 May 2014) -KOKKOS mode is enabled (../lammps.cpp:468) - using 4 OpenMP thread(s) per MPI task -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -run 100 -Memory usage per processor = 13.2888 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 - 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 -Loop time of 0.983697 on 4 procs (1 MPI x 4 OpenMP) for 100 steps with 32000 atoms - -Pair time (%) = 0.767155 (77.9869) -Neigh time (%) = 0.14734 (14.9782) -Comm time (%) = 0.041466 (4.21532) -Outpt time (%) = 0.000172138 (0.0174991) -Other time (%) = 0.0275636 (2.80204) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19657 ave 19657 max 19657 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 2.40567e+06 ave 2.40567e+06 max 2.40567e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2405666 -Ave neighs/atom = 75.1771 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/accelerate/log.lj.5.0.1Feb14.gpu.1 b/examples/accelerate/log.lj.5.0.1Feb14.gpu.1 deleted file mode 100644 index 813c2c0b2b..0000000000 --- a/examples/accelerate/log.lj.5.0.1Feb14.gpu.1 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (1 Feb 2014) -# 3d Lennard-Jones melt - -newton off -package gpu force/neigh 0 1 1 threads_per_atom 8 - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable xx equal 20*2 -variable yy equal 20*$y -variable yy equal 20*2 -variable zz equal 20*$z -variable zz equal 20*2 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 40 0 ${yy} 0 ${zz} -region box block 0 40 0 40 0 ${zz} -region box block 0 40 0 40 0 40 -create_box 1 box -Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 256000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut/gpu 5.0 -pair_coeff 1 1 1.0 1.0 5.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 1000 -Memory usage per processor = 58.5717 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -7.1616931 0 -5.0017016 -5.6743465 - 100 0.75998441 -6.1430228 0 -5.0030506 -0.43702263 - 200 0.75772859 -6.1397321 0 -5.0031437 -0.40563811 - 300 0.75030002 -6.1286578 0 -5.0032122 -0.33104717 - 400 0.73999054 -6.1132463 0 -5.0032649 -0.24001424 - 500 0.73224838 -6.1016938 0 -5.0033255 -0.16524979 - 600 0.72455889 -6.0902001 0 -5.003366 -0.099949772 - 700 0.71911385 -6.0820798 0 -5.0034133 -0.046759186 - 800 0.71253787 -6.0722342 0 -5.0034316 0.0019671065 - 900 0.70835425 -6.0659819 0 -5.0034546 0.037482543 - 1000 0.70648171 -6.0631852 0 -5.0034668 0.057159495 -Loop time of 53.1575 on 1 procs for 1000 steps with 256000 atoms - -Pair time (%) = 45.4859 (85.5682) -Neigh time (%) = 7.9155e-05 (0.000148907) -Comm time (%) = 1.40304 (2.63941) -Outpt time (%) = 0.00999498 (0.0188026) -Other time (%) = 6.25847 (11.7734) - -Nlocal: 256000 ave 256000 max 256000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 141542 ave 141542 max 141542 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 50 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/accelerate/log.lj.5.0.1Feb14.gpu.4 b/examples/accelerate/log.lj.5.0.1Feb14.gpu.4 deleted file mode 100644 index d3d0ced4ae..0000000000 --- a/examples/accelerate/log.lj.5.0.1Feb14.gpu.4 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (1 Feb 2014) -# 3d Lennard-Jones melt - -newton off -package gpu force/neigh 0 1 1 threads_per_atom 8 - -variable x index 2 -variable y index 2 -variable z index 2 - -variable xx equal 20*$x -variable xx equal 20*2 -variable yy equal 20*$y -variable yy equal 20*2 -variable zz equal 20*$z -variable zz equal 20*2 - -units lj -atom_style atomic - -lattice fcc 0.8442 -Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 40 0 ${yy} 0 ${zz} -region box block 0 40 0 40 0 ${zz} -region box block 0 40 0 40 0 40 -create_box 1 box -Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 256000 atoms -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut/gpu 5.0 -pair_coeff 1 1 1.0 1.0 5.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - -thermo 100 -run 1000 -Memory usage per processor = 20.382 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -7.1616931 0 -5.0017016 -5.6743465 - 100 0.75998441 -6.1430228 0 -5.0030506 -0.43702263 - 200 0.75772859 -6.1397321 0 -5.0031437 -0.40563811 - 300 0.75030002 -6.1286578 0 -5.0032122 -0.33104718 - 400 0.73999055 -6.1132463 0 -5.0032649 -0.24001425 - 500 0.73224835 -6.1016938 0 -5.0033256 -0.16524973 - 600 0.72455878 -6.0902 0 -5.0033661 -0.099949172 - 700 0.71911606 -6.0820833 0 -5.0034134 -0.046771469 - 800 0.71253754 -6.0722337 0 -5.0034316 0.0019725827 - 900 0.70832904 -6.0659437 0 -5.0034543 0.03758241 - 1000 0.70634002 -6.062973 0 -5.0034671 0.057951142 -Loop time of 26.0448 on 4 procs for 1000 steps with 256000 atoms - -Pair time (%) = 18.6673 (71.674) -Neigh time (%) = 6.55651e-05 (0.00025174) -Comm time (%) = 5.797 (22.2578) -Outpt time (%) = 0.0719919 (0.276416) -Other time (%) = 1.50839 (5.79152) - -Nlocal: 64000 ave 64092 max 63823 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 64384.2 ave 64490 max 64211 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 50 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/accelerate/log.phosphate.1Feb14.gpu.1 b/examples/accelerate/log.phosphate.1Feb14.gpu.1 deleted file mode 100644 index 7298d35314..0000000000 --- a/examples/accelerate/log.phosphate.1Feb14.gpu.1 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (1 Feb 2014) -# GI-System - -units metal -newton off -package gpu force/neigh 0 1 1 - -atom_style charge -read_data data.phosphate - orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10950 atoms - reading velocities ... - 10950 velocities - -replicate 3 3 3 - orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899) - 1 by 1 by 1 MPI processor grid - 295650 atoms - -pair_style lj/cut/coul/long/gpu 15.0 - -pair_coeff 1 1 0.0 0.29 -pair_coeff 1 2 0.0 0.29 -pair_coeff 1 3 0.000668 2.5738064 -pair_coeff 2 2 0.0 0.29 -pair_coeff 2 3 0.004251 1.91988674 -pair_coeff 3 3 0.012185 2.91706967 - -kspace_style pppm/gpu 1e-5 - -neighbor 2.0 bin - -thermo 100 - -timestep 0.001 - -fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 -run 200 -PPPM initialization ... - G vector (1/distance) = 0.210051 - grid = 108 108 108 - stencil order = 5 - estimated absolute RMS force accuracy = 0.000178801 - estimated relative force accuracy = 1.24171e-05 - using double precision FFTs - 3d grid and FFT values/proc = 1520875 1259712 -Memory usage per processor = 266.927 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 400.30257 -2381941.6 0 -2366643.8 -449.96842 4242016.4 - 100 411.69681 -2392428.5 0 -2376695.3 7046.698 4308883.5 - 200 401.28392 -2394152.5 0 -2378817.2 3243.2685 4334284.4 -Loop time of 154.943 on 1 procs for 200 steps with 295650 atoms - -Pair time (%) = 12.0178 (7.75625) -Kspce time (%) = 80.3771 (51.8753) -Neigh time (%) = 0.0138304 (0.00892614) -Comm time (%) = 0.348981 (0.225232) -Outpt time (%) = 0.00180006 (0.00116176) -Other time (%) = 62.1834 (40.1331) - -FFT time (% of Kspce) = 56.9885 (70.9013) -FFT Gflps 3d (1d only) = 1.24196 3.00739 - -Nlocal: 295650 ave 295650 max 295650 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 226982 ave 226982 max 226982 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 6 -Dangerous builds = 0 -unfix 1 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/accelerate/log.phosphate.1Feb14.gpu.4 b/examples/accelerate/log.phosphate.1Feb14.gpu.4 deleted file mode 100644 index 421c74cae6..0000000000 --- a/examples/accelerate/log.phosphate.1Feb14.gpu.4 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (1 Feb 2014) -# GI-System - -units metal -newton off -package gpu force/neigh 0 1 1 - -atom_style charge -read_data data.phosphate - orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10950 atoms - reading velocities ... - 10950 velocities - -replicate 3 3 3 - orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899) - 2 by 1 by 2 MPI processor grid - 295650 atoms - -pair_style lj/cut/coul/long/gpu 15.0 - -pair_coeff 1 1 0.0 0.29 -pair_coeff 1 2 0.0 0.29 -pair_coeff 1 3 0.000668 2.5738064 -pair_coeff 2 2 0.0 0.29 -pair_coeff 2 3 0.004251 1.91988674 -pair_coeff 3 3 0.012185 2.91706967 - -kspace_style pppm/gpu 1e-5 - -neighbor 2.0 bin - -thermo 100 - -timestep 0.001 - -fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 -run 200 -PPPM initialization ... - G vector (1/distance) = 0.210051 - grid = 108 108 108 - stencil order = 5 - estimated absolute RMS force accuracy = 0.000178801 - estimated relative force accuracy = 1.24171e-05 - using double precision FFTs - 3d grid and FFT values/proc = 427915 314928 -Memory usage per processor = 80.0769 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 400.30257 -2381941.6 0 -2366643.8 -449.96842 4242016.4 - 100 411.69681 -2392428.5 0 -2376695.3 7046.698 4308883.5 - 200 401.28392 -2394152.5 0 -2378817.2 3243.2685 4334284.4 -Loop time of 56.1151 on 4 procs for 200 steps with 295650 atoms - -Pair time (%) = 4.55937 (8.12503) -Kspce time (%) = 34.5442 (61.5596) -Neigh time (%) = 0.00624901 (0.0111361) -Comm time (%) = 0.470437 (0.838343) -Outpt time (%) = 0.000446558 (0.000795789) -Other time (%) = 16.5344 (29.4651) - -FFT time (% of Kspce) = 22.6526 (65.5758) -FFT Gflps 3d (1d only) = 3.12448 11.5533 - -Nlocal: 73912.5 ave 74223 max 73638 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Nghost: 105257 ave 105797 max 104698 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 6 -Dangerous builds = 0 -unfix 1 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/accelerate/log.rhodo.1Feb14.gpu.1 b/examples/accelerate/log.rhodo.1Feb14.gpu.1 deleted file mode 100644 index 858e7f0542..0000000000 --- a/examples/accelerate/log.rhodo.1Feb14.gpu.1 +++ /dev/null @@ -1,135 +0,0 @@ -LAMMPS (1 Feb 2014) -# Rhodopsin model - -newton off -package gpu force/neigh 0 1 1 - -variable x index 2 -variable y index 2 -variable z index 2 - -units real -neigh_modify delay 5 every 1 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -pair_style lj/charmm/coul/long/gpu 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm/gpu 1e-4 - -read_data data.rhodo - orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 18 = max angles/atom - scanning dihedrals ... - 40 = max dihedrals/atom - scanning impropers ... - 4 = max impropers/atom - reading bonds ... - 27723 bonds - reading angles ... - 40467 angles - reading dihedrals ... - 56829 dihedrals - reading impropers ... - 1034 impropers - 4 = max # of 1-2 neighbors - 12 = max # of 1-3 neighbors - 24 = max # of 1-4 neighbors - 26 = max # of special neighbors - -replicate $x $y $z -replicate 2 $y $z -replicate 2 2 $z -replicate 2 2 2 - orthogonal box = (-27.5 -38.5 -36.2676) to (82.5 115.5 108.797) - 1 by 1 by 1 MPI processor grid - 256000 atoms - 221784 bonds - 323736 angles - 454632 dihedrals - 8272 impropers - 4 = max # of 1-2 neighbors - 12 = max # of 1-3 neighbors - 24 = max # of 1-4 neighbors - 26 = max # of special neighbors - -fix 1 all shake 0.0001 5 0 m 1.0 a 232 - 12936 = # of size 2 clusters - 29064 = # of size 3 clusters - 5976 = # of size 4 clusters - 33864 = # of frozen angles -fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo 100 -thermo_style multi -timestep 2.0 - -run 200 -PPPM initialization ... - G vector (1/distance) = 0.245959 - grid = 48 64 60 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0410392 - estimated relative force accuracy = 0.000123588 - using double precision FFTs - 3d grid and FFT values/proc = 237705 184320 -Memory usage per processor = 760.048 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 157024.0504 KinEng = 172792.6155 Temp = 301.1796 -PotEng = -15768.5651 E_bond = 28164.9917 E_angle = 117224.0742 -E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6323 -E_coul = 1894295.6635 E_long = -2130488.8032 Press = 9562.1557 -Volume = 2457390.7959 ----------------- Step 100 ----- CPU = 36.3779 (sec) ---------------- -TotEng = -233301.6813 KinEng = 123222.9259 Temp = 214.7790 -PotEng = -356524.6072 E_bond = 13098.4672 E_angle = 56766.9111 -E_dihed = 45556.8240 E_impro = 1313.9378 E_vdwl = -40863.9278 -E_coul = 1705084.7672 E_long = -2137481.5867 Press = -1634.3912 -Volume = 2522232.6302 ----------------- Step 200 ----- CPU = 70.7784 (sec) ---------------- -TotEng = -308342.0030 KinEng = 108937.4160 Temp = 189.8792 -PotEng = -417279.4189 E_bond = 9579.0134 E_angle = 47373.6274 -E_dihed = 39847.4817 E_impro = 967.6755 E_vdwl = -23635.2960 -E_coul = 1646633.4711 E_long = -2138045.3918 Press = -1185.9327 -Volume = 2554683.1533 -Loop time of 70.7784 on 1 procs for 200 steps with 256000 atoms - -Pair time (%) = 10.0374 (14.1815) -Bond time (%) = 27.2471 (38.4963) -Kspce time (%) = 7.19169 (10.1608) -Neigh time (%) = 5.43951 (7.68527) -Comm time (%) = 0.681534 (0.962912) -Outpt time (%) = 0.00139809 (0.0019753) -Other time (%) = 20.1798 (28.5112) - -FFT time (% of Kspce) = 5.17983 (72.0253) -FFT Gflps 3d (1d only) = 1.72575 2.95071 - -Nlocal: 256000 ave 256000 max 256000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 161662 ave 161662 max 161662 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 7.43187 -Neighbor list builds = 31 -Dangerous builds = 12 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/accelerate/log.rhodo.1Feb14.gpu.4 b/examples/accelerate/log.rhodo.1Feb14.gpu.4 deleted file mode 100644 index 959fe7b56a..0000000000 --- a/examples/accelerate/log.rhodo.1Feb14.gpu.4 +++ /dev/null @@ -1,135 +0,0 @@ -LAMMPS (1 Feb 2014) -# Rhodopsin model - -newton off -package gpu force/neigh 0 1 1 - -variable x index 2 -variable y index 2 -variable z index 2 - -units real -neigh_modify delay 5 every 1 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -pair_style lj/charmm/coul/long/gpu 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm/gpu 1e-4 - -read_data data.rhodo - orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 32000 atoms - reading velocities ... - 32000 velocities - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 18 = max angles/atom - scanning dihedrals ... - 40 = max dihedrals/atom - scanning impropers ... - 4 = max impropers/atom - reading bonds ... - 27723 bonds - reading angles ... - 40467 angles - reading dihedrals ... - 56829 dihedrals - reading impropers ... - 1034 impropers - 4 = max # of 1-2 neighbors - 12 = max # of 1-3 neighbors - 24 = max # of 1-4 neighbors - 26 = max # of special neighbors - -replicate $x $y $z -replicate 2 $y $z -replicate 2 2 $z -replicate 2 2 2 - orthogonal box = (-27.5 -38.5 -36.2676) to (82.5 115.5 108.797) - 1 by 2 by 2 MPI processor grid - 256000 atoms - 221784 bonds - 323736 angles - 454632 dihedrals - 8272 impropers - 4 = max # of 1-2 neighbors - 12 = max # of 1-3 neighbors - 24 = max # of 1-4 neighbors - 26 = max # of special neighbors - -fix 1 all shake 0.0001 5 0 m 1.0 a 232 - 12936 = # of size 2 clusters - 29064 = # of size 3 clusters - 5976 = # of size 4 clusters - 33864 = # of frozen angles -fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo 100 -thermo_style multi -timestep 2.0 - -run 200 -PPPM initialization ... - G vector (1/distance) = 0.245959 - grid = 48 64 60 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0410392 - estimated relative force accuracy = 0.000123588 - using double precision FFTs - 3d grid and FFT values/proc = 68635 46080 -Memory usage per processor = 250.358 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 157024.0504 KinEng = 172792.6155 Temp = 301.1796 -PotEng = -15768.5651 E_bond = 28164.9917 E_angle = 117224.0742 -E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6323 -E_coul = 1894295.6635 E_long = -2130488.8032 Press = 9562.1557 -Volume = 2457390.7959 ----------------- Step 100 ----- CPU = 12.3409 (sec) ---------------- -TotEng = -233301.6797 KinEng = 123222.9259 Temp = 214.7790 -PotEng = -356524.6057 E_bond = 13098.4672 E_angle = 56766.9111 -E_dihed = 45556.8240 E_impro = 1313.9378 E_vdwl = -40863.9278 -E_coul = 1705084.7688 E_long = -2137481.5867 Press = -1634.3910 -Volume = 2522232.6302 ----------------- Step 200 ----- CPU = 23.6590 (sec) ---------------- -TotEng = -308341.9699 KinEng = 108937.4196 Temp = 189.8792 -PotEng = -417279.3895 E_bond = 9579.0134 E_angle = 47373.6274 -E_dihed = 39847.4807 E_impro = 967.6755 E_vdwl = -23635.2996 -E_coul = 1646633.5046 E_long = -2138045.3916 Press = -1185.9299 -Volume = 2554683.1519 -Loop time of 23.6591 on 4 procs for 200 steps with 256000 atoms - -Pair time (%) = 4.81669 (20.3587) -Bond time (%) = 6.52579 (27.5826) -Kspce time (%) = 4.48765 (18.968) -Neigh time (%) = 1.3238 (5.5953) -Comm time (%) = 0.490551 (2.07342) -Outpt time (%) = 0.000454485 (0.00192098) -Other time (%) = 6.01414 (25.42) - -FFT time (% of Kspce) = 1.77734 (39.6051) -FFT Gflps 3d (1d only) = 5.02949 11.6654 - -Nlocal: 64000 ave 64001 max 63999 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 70656.5 ave 70660 max 70654 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 7.43187 -Neighbor list builds = 31 -Dangerous builds = 12 - -Please see the log.cite file for references relevant to this simulation - diff --git a/examples/gcmc/data.spce b/examples/gcmc/data.spce index 03f10e290f..5459e23014 100644 --- a/examples/gcmc/data.spce +++ b/examples/gcmc/data.spce @@ -28,8 +28,8 @@ LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.8 o Masses - 1 1.007940 # 1 - 2 15.999400 # 2 + 1 15.999400 # 1 + 2 1.007940 # 2 Atoms # full diff --git a/examples/message/README b/examples/message/README index 6cd99d5c09..6db735803e 100644 --- a/examples/message/README +++ b/examples/message/README @@ -11,9 +11,8 @@ LAMMPS as the server, e.g. a quantum code computing quantum forces, so that ab initio MD could be performed. See an example of the latter in examples/COUPLE/lammps_vasp. -See the doc pages for the "MESSAGE package" -(Package_details.html#PKG-MESSAGE) and "Howto client/server" -(Howto_client_server.html) for more details on how client/server +See the MESSAGE package documentation Build_extras.html#message +and Build_extras.html#message for more details on how client/server coupling works in LAMMPS. -------------- @@ -30,7 +29,7 @@ You can also run the in.message scripts with an NPT integrator instead of NVE, if you comment/uncomment the correct lines. The client and server script define a "mode" variable -which can be set to file, zmq, mpi/one, or mpi/two, +which can be set to file, zmq, mpi/one, or mpi/two, as illustrated below. -------------- @@ -38,8 +37,8 @@ as illustrated below. To run this problem in the traditional way (no client/server coupling) do one of these: -% lmp_serial < in.message -% mpirun -np 4 lmp_mpi < in.message +% lmp_serial -in in.message +% mpirun -np 4 lmp_mpi -in in.message Or run with in.message.tilt. @@ -87,14 +86,14 @@ runs listed below. File or ZMQ or mpi/two modes of messaging: -% mpirun -np 1 lmp_mpi -v mode file -log log.client < in.message.client & -% mpirun -np 2 lmp_mpi -v mode file -log log.server < in.message.server +% mpirun -np 1 lmp_mpi -v mode file -log log.client -in in.message.client & +% mpirun -np 2 lmp_mpi -v mode file -log log.server -in in.message.server -% mpirun -np 4 lmp_mpi -v mode zmq -log log.client < in.message.client & -% mpirun -np 1 lmp_mpi -v mode zmq -log log.server < in.message.server +% mpirun -np 4 lmp_mpi -v mode zmq -log log.client -in in.message.client & +% mpirun -np 1 lmp_mpi -v mode zmq -log log.server -in in.message.server -% mpirun -np 2 lmp_mpi -v mode mpitwo -log log.client < in.message.client & -% mpirun -np 4 lmp_mpi -v mode mpitwo -log log.server < in.message.server +% mpirun -np 2 lmp_mpi -v mode mpitwo -log log.client -in in.message.client & +% mpirun -np 4 lmp_mpi -v mode mpitwo -log log.server -in in.message.server Or run with in.message.tilt.client/server. Don't run the tilt files with the "file" mode; they run too slow. diff --git a/examples/micelle/in.micelle.rigid b/examples/micelle/in.micelle.rigid deleted file mode 100644 index 47d2f74950..0000000000 --- a/examples/micelle/in.micelle.rigid +++ /dev/null @@ -1,86 +0,0 @@ -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle -special_bonds fene - -pair_style soft 1.12246 -pair_coeff * * 0.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -variable prefactor equal ramp(1.0,20.0) - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all adapt 1 pair soft a * * v_prefactor -fix 4 all enforce2d - -thermo 50 -run 1000 - -unfix 3 - -# Main run - -pair_style lj/cut 2.5 - -# solvent/head - full-size and long-range - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 2 2 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 2.5 - -# tail/tail - size-averaged and long-range - -pair_coeff 3 3 1.0 0.75 2.5 -pair_coeff 4 4 1.0 0.50 2.5 -pair_coeff 3 4 1.0 0.67 2.5 - -# solvent/tail - full-size and repulsive - -pair_coeff 1 3 1.0 1.0 1.12246 -pair_coeff 1 4 1.0 1.0 1.12246 - -# head/tail - size-averaged and repulsive - -pair_coeff 2 3 1.0 0.88 1.12246 -pair_coeff 2 4 1.0 0.75 1.12246 - -thermo 1000 - -#dump 1 all atom 2000 dump.micelle - -#dump 2 all image 2000 image.*.jpg type type zoom 1.6 -#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -#dump 3 all movie 2000 movie.mpg type type zoom 1.6 -#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -reset_timestep 0 -group solvent molecule 0 -group solute subtract all solvent -unfix 1 -unfix 2 -unfix 4 -fix 1 solvent nve -fix 2 solvent temp/rescale 100 0.45 0.45 0.02 1.0 -fix 5 solute rigid molecule langevin 0.45 0.45 0.5 112211 -fix 4 all enforce2d -run 20000 -unfix 5 -unfix 4 -fix 5 solute rigid/small molecule langevin 0.45 0.45 0.5 112211 -fix 4 all enforce2d -run 20000 diff --git a/examples/peptide/README b/examples/peptide/README deleted file mode 100644 index a4338e09df..0000000000 --- a/examples/peptide/README +++ /dev/null @@ -1,8 +0,0 @@ -If you get bogus, large energies on timestep 0 when you run this -example in.peptide, you likely have a machine/compiler problem with -the pair_style "long" potentials which use Coulombic tabling by -default. - -See the "Additional build tips" sub-section of the manual in -Section_start.html in the "Making LAMMPS" section for details and -suggestions on how to work around this issue. diff --git a/examples/template/co2.mol b/examples/template/co2.mol new file mode 100644 index 0000000000..29e64b9d18 --- /dev/null +++ b/examples/template/co2.mol @@ -0,0 +1,63 @@ +# CO2 molecule file. TraPPE model. + +3 atoms +2 bonds +1 angles + +Coords + +1 0.0 0.0 0.0 +2 -1.16 0.0 0.0 +3 1.16 0.0 0.0 + +Types + +1 1 +2 2 +3 2 + +Charges + +1 0.7 +2 -0.35 +3 -0.35 + +Bonds + +1 1 1 2 +2 1 1 3 + +Angles + +1 1 2 1 3 + +Special Bond Counts + +1 2 0 0 +2 1 1 0 +3 1 1 0 + +Special Bonds + +1 2 3 +2 1 3 +3 1 2 + +Shake Flags + +1 0 +2 0 +3 0 + +Shake Atoms + +1 +2 +3 + +Shake Bond Types + +1 +2 +3 + diff --git a/examples/template/cyclohexane.mol b/examples/template/cyclohexane.mol new file mode 100644 index 0000000000..ae1bd58ef8 --- /dev/null +++ b/examples/template/cyclohexane.mol @@ -0,0 +1,68 @@ +LAMMPS molecule file. Cyclohexane(UA) + 6 atoms + 6 bonds + 6 angles + 6 dihedrals + +Coords + +1 0.000000 0.000000 0.000000 +2 0.000000 0.000000 1.536000 +3 1.431000 0.000000 2.094000 +4 2.247000 1.176000 1.536000 +5 2.247000 1.176000 0.000000 +6 0.815000 1.176000 -0.557000 + +Types + +1 1 +2 1 +3 1 +4 1 +5 1 +6 1 + +Bonds + +1 1 1 6 +2 1 1 2 +3 1 2 3 +4 1 3 4 +5 1 4 5 +6 1 5 6 + +Angles + +1 1 2 1 6 +2 1 1 2 3 +3 1 2 3 4 +4 1 3 4 5 +5 1 4 5 6 +6 1 1 6 5 + +Dihedrals + +1 1 2 1 6 5 +2 1 6 1 2 3 +3 1 1 2 3 4 +4 1 2 3 4 5 +5 1 3 4 5 6 +6 1 4 5 6 1 + +Special Bond Counts + +1 2 2 1 +2 2 2 1 +3 2 2 1 +4 2 2 1 +5 2 2 1 +6 2 2 1 + +Special Bonds + +1 2 6 3 5 4 +2 3 1 4 6 5 +3 4 2 5 1 6 +4 5 3 6 2 1 +5 6 4 1 3 2 +6 1 5 2 4 3 diff --git a/examples/template/h2o-co2.data b/examples/template/h2o-co2.data new file mode 100644 index 0000000000..d1b2e92419 --- /dev/null +++ b/examples/template/h2o-co2.data @@ -0,0 +1,428 @@ +LAMMPS data file via write_data, version 22 Oct 2020, timestep = 0 + +384 atoms +4 atom types +2 bond types +2 angle types + +-10.0 10.0 xlo xhi +-10.0 10.0 ylo yhi +-10.0 10.0 zlo zhi + +Masses + +1 15.9994 +2 1 +3 12.0107 +4 15.9994 + +PairIJ Coeffs # lj/cut/coul/cut + +1 1 0.15535 3.166 14 +1 2 0 0 14 +1 3 0.0912928 2.983 14 +1 4 0.156159 3.108 14 +2 2 0 0 14 +2 3 0 1.4 14 +2 4 0 1.525 14 +3 3 0.053649 2.8 14 +3 4 0.0917684 2.925 14 +4 4 0.156973 3.05 14 + +Bond Coeffs # harmonic + +1 1000 1 +2 1000 1.16 + +Angle Coeffs # harmonic + +1 100 109.47 +2 100 180 + +Atoms # hybrid + +1 1 -9.915603425183674 9.642074614047225 9.886373806057632 1 1 1 -0.8472 0 -1 -1 +2 2 -9.955077256991814 9.952071397945474 -9.163725932085827 1 1 2 0.4236 0 -1 0 +3 2 9.870680682175488 -9.594146011992699 9.277352126028195 1 1 3 0.4236 -1 0 -1 +4 1 -5.377413308169694 -9.975845367284359 9.928445655374531 2 1 1 -0.8472 0 0 -1 +5 2 -4.868089392205772 9.173804835517629 -9.939414010387674 2 1 2 0.4236 0 -1 0 +6 2 -4.754497299624534 -9.19795946823327 -9.989031644986857 2 1 3 0.4236 0 0 0 +7 1 0.2862645369165933 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3 -0.35 0 0 0 +331 3 2.5 7.5 2.5 111 2 1 0.7 0 0 0 +332 4 2.8364898316331035 7.678145325449636 3.595736663723528 111 2 2 -0.35 0 0 0 +333 4 2.1635101683668965 7.321854674550364 1.4042633362764718 111 2 3 -0.35 0 0 0 +334 3 7.5 7.5 2.5 112 2 1 0.7 0 0 0 +335 4 6.479552888446932 7.807048742079671 2.958267130078399 112 2 2 -0.35 0 0 0 +336 4 8.520447111553068 7.192951257920329 2.041732869921601 112 2 3 -0.35 0 0 0 +337 3 -7.5 -7.5 7.5 113 2 1 0.7 0 0 0 +338 4 -7.6197834102650095 -6.871306065029082 8.46746879575316 113 2 2 -0.35 0 0 0 +339 4 -7.3802165897349905 -8.128693934970917 6.53253120424684 113 2 3 -0.35 0 0 0 +340 3 -2.5 -7.5 7.5 114 2 1 0.7 0 0 0 +341 4 -3.6462582687736766 -7.5580642653980155 7.6682870237177 114 2 2 -0.35 0 0 0 +342 4 -1.3537417312263231 -7.4419357346019845 7.3317129762823 114 2 3 -0.35 0 0 0 +343 3 2.5 -7.5 7.5 115 2 1 0.7 0 0 0 +344 4 1.3734554259918312 -7.525081897193473 7.224558134616524 115 2 2 -0.35 0 0 0 +345 4 3.626544574008169 -7.474918102806527 7.775441865383476 115 2 3 -0.35 0 0 0 +346 3 7.5 -7.5 7.5 116 2 1 0.7 0 0 0 +347 4 8.414658305507071 -7.215850731078148 8.154415294089395 116 2 2 -0.35 0 0 0 +348 4 6.585341694492928 -7.784149268921852 6.845584705910605 116 2 3 -0.35 0 0 0 +349 3 -7.5 -2.5 7.5 117 2 1 0.7 0 0 0 +350 4 -8.645413670915179 -2.6453055222059496 7.611865221123771 117 2 2 -0.35 0 0 0 +351 4 -6.354586329084821 -2.3546944777940504 7.388134778876229 117 2 3 -0.35 0 0 0 +352 3 -2.5 -2.5 7.5 118 2 1 0.7 0 0 0 +353 4 -2.601509341816184 -1.9084001398846042 8.492625538174135 118 2 2 -0.35 0 0 0 +354 4 -2.398490658183816 -3.091599860115396 6.507374461825866 118 2 3 -0.35 0 0 0 +355 3 2.5 -2.5 7.5 119 2 1 0.7 0 0 0 +356 4 2.2485924178438 -2.364925227008703 8.624343823452472 119 2 2 -0.35 0 0 0 +357 4 2.7514075821562 -2.635074772991297 6.375656176547529 119 2 3 -0.35 0 0 0 +358 3 7.5 -2.5 7.5 120 2 1 0.7 0 0 0 +359 4 6.784038999809617 -1.8413110953985297 8.13176639128819 120 2 2 -0.35 0 0 0 +360 4 8.215961000190383 -3.1586889046014703 6.86823360871181 120 2 3 -0.35 0 0 0 +361 3 -7.5 2.5 7.5 121 2 1 0.7 0 0 0 +362 4 -7.537548740040521 3.6593910439642627 7.49841908354891 121 2 2 -0.35 0 0 0 +363 4 -7.462451259959479 1.340608956035737 7.50158091645109 121 2 3 -0.35 0 0 0 +364 3 -2.5 2.5 7.5 122 2 1 0.7 0 0 0 +365 4 -1.649121019955475 1.7301813803117607 7.3297523741731405 122 2 2 -0.35 0 0 0 +366 4 -3.350878980044525 3.2698186196882393 7.6702476258268595 122 2 3 -0.35 0 0 0 +367 3 2.5 2.5 7.5 123 2 1 0.7 0 0 0 +368 4 3.2379752354871414 1.771831388509018 6.979651054534562 123 2 2 -0.35 0 0 0 +369 4 1.7620247645128586 3.228168611490982 8.020348945465438 123 2 3 -0.35 0 0 0 +370 3 7.5 2.5 7.5 124 2 1 0.7 0 0 0 +371 4 7.334452984137467 1.3548227605993108 7.582239138478142 124 2 2 -0.35 0 0 0 +372 4 7.665547015862533 3.645177239400689 7.417760861521858 124 2 3 -0.35 0 0 0 +373 3 -7.5 7.5 7.5 125 2 1 0.7 0 0 0 +374 4 -8.324913544328572 8.31456508779972 7.459982977108372 125 2 2 -0.35 0 0 0 +375 4 -6.675086455671429 6.6854349122002805 7.540017022891628 125 2 3 -0.35 0 0 0 +376 3 -2.5 7.5 7.5 126 2 1 0.7 0 0 0 +377 4 -2.8359455597090397 6.421926623286971 7.76551530150699 126 2 2 -0.35 0 0 0 +378 4 -2.1640544402909603 8.578073376713029 7.23448469849301 126 2 3 -0.35 0 0 0 +379 3 2.5 7.5 7.5 127 2 1 0.7 0 0 0 +380 4 1.4186788873677927 7.288670506833647 7.862883585594468 127 2 2 -0.35 0 0 0 +381 4 3.5813211126322075 7.711329493166353 7.137116414405532 127 2 3 -0.35 0 0 0 +382 3 7.5 7.5 7.5 128 2 1 0.7 0 0 0 +383 4 6.9664096100856385 6.501410755376355 7.247609793547735 128 2 2 -0.35 0 0 0 +384 4 8.03359038991436 8.498589244623645 7.752390206452265 128 2 3 -0.35 0 0 0 + diff --git a/examples/template/h2o.mol b/examples/template/h2o.mol new file mode 100644 index 0000000000..1b845d7c8b --- /dev/null +++ b/examples/template/h2o.mol @@ -0,0 +1,62 @@ +# Water molecule. SPC/E model. + +3 atoms +2 bonds +1 angles + +Coords + +1 1.12456 0.09298 1.27452 +2 1.53683 0.75606 1.89928 +3 0.49482 0.56390 0.65678 + +Types + +1 1 +2 2 +3 2 + +Charges + +1 -0.8472 +2 0.4236 +3 0.4236 + +Bonds + +1 1 1 2 +2 1 1 3 + +Angles + +1 1 2 1 3 + +Shake Flags + +1 1 +2 1 +3 1 + +Shake Atoms + +1 1 2 3 +2 1 2 3 +3 1 2 3 + +Shake Bond Types + +1 1 1 1 +2 1 1 1 +3 1 1 1 + +Special Bond Counts + +1 2 0 0 +2 1 1 0 +3 1 1 0 + +Special Bonds + +1 2 3 +2 1 3 +3 1 2 diff --git a/examples/template/in.hybrid b/examples/template/in.hybrid new file mode 100644 index 0000000000..73212b516c --- /dev/null +++ b/examples/template/in.hybrid @@ -0,0 +1,29 @@ +# demo using atom style hybrid template charge to simulate a h2o/co2 mixture + +units real +molecule twomols h2o.mol co2.mol offset 2 1 1 0 0 +atom_style hybrid template twomols charge +boundary p p p +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic tail yes +kspace_style pppm 0.0001 +pair_style lj/cut/coul/long 12 +bond_style harmonic +angle_style harmonic + +read_data h2o-co2.data + +group h2o type 1 2 +group co2 type 3 4 +neighbor 1.0 bin +neigh_modify every 1 delay 1 check yes +timestep 1.0 + +velocity all create 300.0 34672 +thermo 100 + +fix 1 all nve +fix 2 all shake 1.0e-4 1000 500 b 1 a 1 mol twomols +#dump 1 all custom 100 h2o-co2.lammpstrj id mol xu yu zu + +run 2500 diff --git a/examples/template/in.mol-data-mix b/examples/template/in.mol-data-mix new file mode 100644 index 0000000000..f007183eec --- /dev/null +++ b/examples/template/in.mol-data-mix @@ -0,0 +1,21 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data molecular-mix.data + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 diff --git a/examples/template/in.mol-restart-mix b/examples/template/in.mol-restart-mix new file mode 100644 index 0000000000..f6fe584e0f --- /dev/null +++ b/examples/template/in.mol-restart-mix @@ -0,0 +1,11 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +read_restart molecular-mix.restart + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 diff --git a/examples/template/in.molecular-mix b/examples/template/in.molecular-mix new file mode 100644 index 0000000000..3e06b8f790 --- /dev/null +++ b/examples/template/in.molecular-mix @@ -0,0 +1,42 @@ +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 & + extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 + +create_atoms 0 box mol cychex 734594 +create_atoms 2 random 800 495437 box + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +#write_data molecular-mix.data +#write_restart molecular-mix.restart diff --git a/examples/template/in.template-mix b/examples/template/in.template-mix new file mode 100644 index 0000000000..57a0218f19 --- /dev/null +++ b/examples/template/in.template-mix @@ -0,0 +1,42 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 + +create_atoms 0 box mol cychex 734594 +create_atoms 2 random 800 495437 box + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +#write_data template-mix.data +#write_restart template-mix.restart diff --git a/examples/template/in.tmpl-data-mix b/examples/template/in.tmpl-data-mix new file mode 100644 index 0000000000..01714e3ed2 --- /dev/null +++ b/examples/template/in.tmpl-data-mix @@ -0,0 +1,21 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data template-mix.data + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 diff --git a/examples/template/in.tmpl-restart-mix b/examples/template/in.tmpl-restart-mix new file mode 100644 index 0000000000..cd9ea605a0 --- /dev/null +++ b/examples/template/in.tmpl-restart-mix @@ -0,0 +1,11 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +read_restart template-mix.restart + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 diff --git a/examples/template/log.22Oct20.hybrid.g++.1 b/examples/template/log.22Oct20.hybrid.g++.1 new file mode 100644 index 0000000000..1373727093 --- /dev/null +++ b/examples/template/log.22Oct20.hybrid.g++.1 @@ -0,0 +1,158 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo using atom style hybrid template charge to simulate a h2o/co2 mixture + +units real +molecule twomols h2o.mol co2.mol offset 2 1 1 0 0 +Read molecule template twomols: + 1 molecules + 3 atoms with max type 2 + 2 bonds with max type 1 + 1 angles with max type 1 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +Read molecule template twomols: + 1 molecules + 3 atoms with max type 4 + 2 bonds with max type 2 + 1 angles with max type 2 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +atom_style hybrid template twomols charge +boundary p p p +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic tail yes +kspace_style pppm 0.0001 +pair_style lj/cut/coul/long 12 +bond_style harmonic +angle_style harmonic + +read_data h2o-co2.data +Reading data file ... + orthogonal box = (-10.000000 -10.000000 -10.000000) to (10.000000 10.000000 10.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 384 atoms + 256 template bonds + 128 template angles + read_data CPU = 0.003 seconds + +group h2o type 1 2 +192 atoms in group h2o +group co2 type 3 4 +192 atoms in group co2 +neighbor 1.0 bin +neigh_modify every 1 delay 1 check yes +timestep 1.0 + +velocity all create 300.0 34672 +thermo 100 + +fix 1 all nve +fix 2 all shake 1.0e-4 1000 500 b 1 a 1 mol twomols +WARNING: Molecule template for fix shake has multiple molecules (src/RIGID/fix_shake.cpp:174) + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 64 = # of frozen angles + find clusters CPU = 0.000 seconds +#dump 1 all custom 100 h2o-co2.lammpstrj id mol xu yu zu + +run 2500 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:328) + G vector (1/distance) = 0.21452218 + grid = 8 8 8 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0237525 + estimated relative force accuracy = 7.1529949e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2197 512 +Neighbor list info ... + update every 1 steps, delay 1 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 15 + ghost atom cutoff = 15 + binsize = 7.5, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 1 1.99995 1.29379e-05 192 + 1 328.411 6.25278e-13 64 +Per MPI rank memory allocation (min/avg/max) = 5.625 | 5.625 | 5.625 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 360.18809 -173.24472 3.5527137e-13 169.25036 2429.6019 + 100 363.1919 -274.40147 44.351072 115.30094 -883.3694 + 200 427.79493 -329.78833 38.354106 115.34674 1523.3792 + 300 465.88637 -350.56147 22.604289 115.04411 385.4719 + 400 436.9596 -357.24661 57.161471 115.41032 2307.0158 +SHAKE stats (type/ave/delta/count) on step 500 + 1 2.00000 4.02911e-07 192 + 1 328.410 5.78944e-05 64 + 500 480.93508 -378.08914 36.26854 115.49018 2822.245 + 600 457.38119 -381.9922 62.73272 115.65441 -387.65281 + 700 488.20843 -393.89334 45.144546 115.47805 3086.293 + 800 463.52123 -384.28537 59.827245 116.2942 3310.9672 + 900 500.42748 -424.29715 64.614956 116.16348 -612.56056 +SHAKE stats (type/ave/delta/count) on step 1000 + 1 2.00000 8.23271e-07 192 + 1 328.410 5.98754e-05 64 + 1000 522.46734 -424.93564 44.24152 116.1088 3948.9908 + 1100 470.79532 -398.30875 66.721422 116.08177 2480.4521 + 1200 515.87076 -433.25982 58.802584 116.07313 1913.2295 + 1300 517.25521 -425.5203 49.308433 115.63494 3343.755 + 1400 515.28471 -427.75141 53.078285 115.29997 2755.9048 +SHAKE stats (type/ave/delta/count) on step 1500 + 1 2.00000 8.95165e-07 192 + 1 328.410 7.19288e-05 64 + 1500 514.22181 -421.99736 48.624007 115.58906 2400.1515 + 1600 533.9392 -430.89564 38.263047 115.07866 4331.2167 + 1700 529.29154 -424.02106 35.673551 114.94439 2973.3181 + 1800 535.52166 -438.41572 43.952454 114.75272 1799.8588 + 1900 519.40791 -413.30717 34.399008 114.9856 4270.415 +SHAKE stats (type/ave/delta/count) on step 2000 + 1 2.00000 8.04353e-07 192 + 1 328.410 7.97925e-05 64 + 2000 553.26572 -446.67936 35.423618 114.83268 1729.4708 + 2100 546.58793 -448.39367 43.475288 114.82028 1266.9778 + 2200 536.17021 -442.03485 46.968579 114.76641 2419.0965 + 2300 556.29724 -457.19766 43.217115 114.99049 1122.5796 + 2400 529.02178 -437.66639 49.530498 114.89949 1714.4747 +SHAKE stats (type/ave/delta/count) on step 2500 + 1 2.00000 6.70601e-07 192 + 1 328.410 6.39002e-05 64 + 2500 500.56024 -423.00108 62.368402 115.33925 3750.7564 +Loop time of 6.4485 on 1 procs for 2500 steps with 384 atoms + +Performance: 33.496 ns/day, 0.717 hours/ns, 387.687 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.9332 | 4.9332 | 4.9332 | 0.0 | 76.50 +Bond | 0.013685 | 0.013685 | 0.013685 | 0.0 | 0.21 +Kspace | 0.33226 | 0.33226 | 0.33226 | 0.0 | 5.15 +Neigh | 1.0663 | 1.0663 | 1.0663 | 0.0 | 16.54 +Comm | 0.062471 | 0.062471 | 0.062471 | 0.0 | 0.97 +Output | 0.00048861 | 0.00048861 | 0.00048861 | 0.0 | 0.01 +Modify | 0.030447 | 0.030447 | 0.030447 | 0.0 | 0.47 +Other | | 0.009605 | | | 0.15 + +Nlocal: 384.000 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5594.00 ave 5594 max 5594 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 129739.0 ave 129739 max 129739 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 129739 +Ave neighs/atom = 337.86198 +Ave special neighs/atom = 2.0000000 +Neighbor list builds = 320 +Dangerous builds = 0 +Total wall time: 0:00:06 diff --git a/examples/template/log.22Oct20.hybrid.g++.4 b/examples/template/log.22Oct20.hybrid.g++.4 new file mode 100644 index 0000000000..07cd7b04d1 --- /dev/null +++ b/examples/template/log.22Oct20.hybrid.g++.4 @@ -0,0 +1,158 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo using atom style hybrid template charge to simulate a h2o/co2 mixture + +units real +molecule twomols h2o.mol co2.mol offset 2 1 1 0 0 +Read molecule template twomols: + 1 molecules + 3 atoms with max type 2 + 2 bonds with max type 1 + 1 angles with max type 1 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +Read molecule template twomols: + 1 molecules + 3 atoms with max type 4 + 2 bonds with max type 2 + 1 angles with max type 2 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +atom_style hybrid template twomols charge +boundary p p p +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic tail yes +kspace_style pppm 0.0001 +pair_style lj/cut/coul/long 12 +bond_style harmonic +angle_style harmonic + +read_data h2o-co2.data +Reading data file ... + orthogonal box = (-10.000000 -10.000000 -10.000000) to (10.000000 10.000000 10.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 384 atoms + 256 template bonds + 128 template angles + read_data CPU = 0.002 seconds + +group h2o type 1 2 +192 atoms in group h2o +group co2 type 3 4 +192 atoms in group co2 +neighbor 1.0 bin +neigh_modify every 1 delay 1 check yes +timestep 1.0 + +velocity all create 300.0 34672 +thermo 100 + +fix 1 all nve +fix 2 all shake 1.0e-4 1000 500 b 1 a 1 mol twomols +WARNING: Molecule template for fix shake has multiple molecules (src/RIGID/fix_shake.cpp:174) + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 64 = # of frozen angles + find clusters CPU = 0.000 seconds +#dump 1 all custom 100 h2o-co2.lammpstrj id mol xu yu zu + +run 2500 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:328) + G vector (1/distance) = 0.21452218 + grid = 8 8 8 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0237525 + estimated relative force accuracy = 7.1529949e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 1053 128 +Neighbor list info ... + update every 1 steps, delay 1 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 15 + ghost atom cutoff = 15 + binsize = 7.5, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 1 1.99995 1.29379e-05 192 + 1 328.411 6.25278e-13 64 +Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 360.18809 -173.24472 3.5527137e-13 169.25036 2429.6019 + 100 363.1919 -274.40147 44.351072 115.30094 -883.3694 + 200 427.79493 -329.78833 38.354106 115.34674 1523.3792 + 300 465.88637 -350.56147 22.60429 115.0441 385.47189 + 400 436.9596 -357.24661 57.161471 115.41032 2307.0158 +SHAKE stats (type/ave/delta/count) on step 500 + 1 2.00000 4.02911e-07 192 + 1 328.410 5.78945e-05 64 + 500 480.93505 -378.08914 36.268541 115.49016 2822.245 + 600 457.38144 -381.99241 62.732739 115.65446 -387.65505 + 700 488.20801 -393.89265 45.144482 115.47829 3086.2987 + 800 463.5234 -384.28682 59.826927 116.2945 3310.9691 + 900 500.48024 -424.35693 64.621298 116.16022 -612.4406 +SHAKE stats (type/ave/delta/count) on step 1000 + 1 2.00000 8.21157e-07 192 + 1 328.410 5.79572e-05 64 + 1000 522.3905 -424.85292 44.232122 116.10905 3948.1535 + 1100 466.7856 -395.03916 67.204265 116.02145 2555.2069 + 1200 505.58079 -424.30563 59.681049 116.12127 1919.2701 + 1300 510.78441 -418.28838 48.398524 115.804 3476.7443 + 1400 494.39282 -407.60176 52.9665 115.47219 2343.5129 +SHAKE stats (type/ave/delta/count) on step 1500 + 1 2.00000 7.21617e-07 192 + 1 328.410 8.01168e-05 64 + 1500 533.48096 -444.9571 53.263393 115.58182 1055.8053 + 1600 548.84084 -449.81134 43.134527 115.20409 3084.0678 + 1700 522.65205 -419.10648 37.279839 115.1519 1813.2589 + 1800 497.72839 -403.88156 45.774501 115.17212 1822.8113 + 1900 535.04509 -434.52042 40.685094 114.9275 4216.4353 +SHAKE stats (type/ave/delta/count) on step 2000 + 1 2.00000 1.03652e-06 192 + 1 328.410 5.49305e-05 64 + 2000 540.42903 -436.41996 37.284032 114.74637 1422.0078 + 2100 534.80707 -439.51681 46.068646 115.08833 1460.2864 + 2200 507.8413 -419.62464 51.912776 115.18345 3790.8003 + 2300 553.37305 -456.23124 45.592723 115.55197 515.72888 + 2400 538.60716 -447.65657 51.130476 115.62382 2087.6217 +SHAKE stats (type/ave/delta/count) on step 2500 + 1 2.00000 6.38759e-07 192 + 1 328.410 5.54712e-05 64 + 2500 507.38323 -436.58125 69.949293 115.8278 3313.9095 +Loop time of 2.62759 on 4 procs for 2500 steps with 384 atoms + +Performance: 82.205 ns/day, 0.292 hours/ns, 951.443 timesteps/s +93.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1769 | 1.3595 | 1.5961 | 13.1 | 51.74 +Bond | 0.0040634 | 0.0042451 | 0.0044163 | 0.2 | 0.16 +Kspace | 0.37643 | 0.62177 | 0.8124 | 20.0 | 23.66 +Neigh | 0.35517 | 0.35603 | 0.35688 | 0.1 | 13.55 +Comm | 0.15521 | 0.16781 | 0.18101 | 2.8 | 6.39 +Output | 0.00039921 | 0.00083364 | 0.0018058 | 0.0 | 0.03 +Modify | 0.081231 | 0.095032 | 0.10957 | 3.5 | 3.62 +Other | | 0.02238 | | | 0.85 + +Nlocal: 96.0000 ave 105 max 84 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Nghost: 3764.00 ave 3776 max 3755 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 32527.2 ave 34260 max 29030 min +Histogram: 1 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 130109 +Ave neighs/atom = 338.82552 +Ave special neighs/atom = 2.0000000 +Neighbor list builds = 321 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/template/log.22Oct20.mol-data-mix.g++.1 b/examples/template/log.22Oct20.mol-data-mix.g++.1 new file mode 100644 index 0000000000..7b80813fe2 --- /dev/null +++ b/examples/template/log.22Oct20.mol-data-mix.g++.1 @@ -0,0 +1,122 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data molecular-mix.data +Reading data file ... + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3872 atoms + reading velocities ... + 3872 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + scanning dihedrals ... + 2 = max dihedrals/atom + reading bonds ... + 3072 bonds + reading angles ... + 3072 angles + reading dihedrals ... + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 5 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.014 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75004 -4870.5672 1619.1613 195.7859 8813.1304 + 200 296.49886 -4884.3039 1747.4798 284.39198 11537.322 + 300 295.24937 -4850.2788 1642.4584 198.97822 9160.666 + 400 297.73321 -4952.9967 1660.6439 143.10604 10751.859 + 500 293.58308 -4984.2337 1625.8355 29.173529 9530.8826 + 600 299.50756 -4999.965 1588.0327 44.000269 9233.8621 + 700 295.64728 -4958.2253 1646.2011 99.365838 11089.418 + 800 303.5841 -4895.0575 1719.7373 327.65045 8451.8685 + 900 300.80754 -5033.4853 1727.4591 164.90648 11497.526 + 1000 300.66472 -4887.4356 1763.3231 345.17233 8454.9551 + 1100 300.94922 -5003.5731 1766.1276 235.12197 11176.28 + 1200 299.81632 -4944.4257 1705.2357 220.30525 8879.3201 + 1300 299.95466 -5009.4367 1637.1947 88.849661 10379.762 + 1400 300.32601 -4999.539 1735.8132 201.65057 9698.2178 + 1500 304.10398 -4997.213 1627.5651 139.32157 9299.5337 + 1600 299.2676 -4960.8958 1746.7172 238.98516 10914.415 + 1700 293.13408 -5034.7742 1742.2452 89.861851 8213.6882 + 1800 301.9386 -5068.1221 1755.577 171.43863 11229.315 + 1900 297.67412 -5012.48 1734.5634 156.86041 8116.1348 + 2000 296.14819 -5089.1034 1774.3987 102.46517 10858.209 +Loop time of 15.6807 on 1 procs for 2000 steps with 3872 atoms + +Performance: 11.020 ns/day, 2.178 hours/ns, 127.545 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.196 | 14.196 | 14.196 | 0.0 | 90.53 +Bond | 0.58712 | 0.58712 | 0.58712 | 0.0 | 3.74 +Neigh | 0.6978 | 0.6978 | 0.6978 | 0.0 | 4.45 +Comm | 0.082724 | 0.082724 | 0.082724 | 0.0 | 0.53 +Output | 0.00052338 | 0.00052338 | 0.00052338 | 0.0 | 0.00 +Modify | 0.078892 | 0.078892 | 0.078892 | 0.0 | 0.50 +Other | | 0.0374 | | | 0.24 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11633.0 ave 11633 max 11633 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770365.0 ave 770365 max 770365 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770365 +Ave neighs/atom = 198.95790 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.mol-data-mix.g++.4 b/examples/template/log.22Oct20.mol-data-mix.g++.4 new file mode 100644 index 0000000000..adadfda1a7 --- /dev/null +++ b/examples/template/log.22Oct20.mol-data-mix.g++.4 @@ -0,0 +1,122 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data molecular-mix.data +Reading data file ... + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3872 atoms + reading velocities ... + 3872 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + scanning dihedrals ... + 2 = max dihedrals/atom + reading bonds ... + 3072 bonds + reading angles ... + 3072 angles + reading dihedrals ... + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 5 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.039 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.101 | 8.197 | 8.483 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75001 -4870.5672 1619.1613 195.78563 8813.1303 + 200 301.9265 -4884.8594 1745.0359 344.02042 11561.79 + 300 298.78957 -4854.0769 1638.3567 231.92774 9180.5245 + 400 302 -4951.4895 1664.5419 197.74463 10784.638 + 500 299.17946 -4983.7996 1615.0068 83.354011 9578.745 + 600 294.32777 -5000.7554 1591.1992 -13.391775 9181.3926 + 700 300.90925 -4959.9309 1653.6347 165.81003 11121.514 + 800 293.14833 -4895.5912 1707.8754 194.83943 8397.927 + 900 299.0508 -5032.8395 1726.0885 143.91128 11478.847 + 1000 295.15206 -4888.4533 1777.4719 294.69437 8388.738 + 1100 301.13534 -5004.2113 1761.645 232.14877 11246.198 + 1200 296.93159 -4944.3223 1703.1744 185.06123 8808.4178 + 1300 300.79377 -5011.7826 1642.093 101.08422 10390.705 + 1400 295.85952 -4987.9927 1708.8415 134.68768 9680.88 + 1500 296.37146 -5009.887 1637.2239 47.082942 9235.3487 + 1600 298.68972 -4962.1273 1747.402 231.77054 10941.114 + 1700 299.03141 -5022.0046 1755.8881 184.32195 8248.312 + 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 + 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 + 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 +Loop time of 4.33662 on 4 procs for 2000 steps with 3872 atoms + +Performance: 39.847 ns/day, 0.602 hours/ns, 461.188 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.6239 | 3.6669 | 3.7143 | 1.8 | 84.56 +Bond | 0.14954 | 0.15355 | 0.15614 | 0.7 | 3.54 +Neigh | 0.17931 | 0.17933 | 0.17934 | 0.0 | 4.14 +Comm | 0.23604 | 0.28181 | 0.32663 | 6.5 | 6.50 +Output | 0.00034802 | 0.00069388 | 0.0017292 | 0.0 | 0.02 +Modify | 0.029915 | 0.036141 | 0.039601 | 1.9 | 0.83 +Other | | 0.01821 | | | 0.42 + +Nlocal: 968.000 ave 979 max 948 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 6321.25 ave 6336 max 6309 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 192540.0 ave 195406 max 187182 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 770161 +Ave neighs/atom = 198.90522 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/template/log.22Oct20.mol-restart-mix.g++.1 b/examples/template/log.22Oct20.mol-restart-mix.g++.1 new file mode 100644 index 0000000000..2d5120f678 --- /dev/null +++ b/examples/template/log.22Oct20.mol-restart-mix.g++.1 @@ -0,0 +1,106 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart molecular-mix.restart +Reading restart file ... + restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 + restoring atom style molecular from restart + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 bonds + 3072 angles + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 5 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_restart CPU = 0.008 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75004 -4870.5672 1619.1613 195.7859 8813.1304 + 200 296.49886 -4884.3039 1747.4798 284.39198 11537.322 + 300 295.24937 -4850.2788 1642.4584 198.97822 9160.666 + 400 297.73321 -4952.9967 1660.6439 143.10604 10751.859 + 500 293.58308 -4984.2337 1625.8355 29.173529 9530.8826 + 600 299.50756 -4999.965 1588.0327 44.000269 9233.8621 + 700 295.64728 -4958.2253 1646.2011 99.365838 11089.418 + 800 303.5841 -4895.0575 1719.7373 327.65045 8451.8685 + 900 300.80754 -5033.4853 1727.4591 164.90648 11497.526 + 1000 300.66472 -4887.4356 1763.3231 345.17233 8454.9551 + 1100 300.94922 -5003.5731 1766.1276 235.12197 11176.28 + 1200 299.81632 -4944.4257 1705.2357 220.30525 8879.3201 + 1300 299.95466 -5009.4367 1637.1947 88.849661 10379.762 + 1400 300.32601 -4999.539 1735.8132 201.65057 9698.2178 + 1500 304.10398 -4997.213 1627.5651 139.32157 9299.5337 + 1600 299.2676 -4960.8958 1746.7172 238.98516 10914.415 + 1700 293.13408 -5034.7742 1742.2452 89.861851 8213.6882 + 1800 301.9386 -5068.1221 1755.577 171.43863 11229.315 + 1900 297.67412 -5012.48 1734.5634 156.86041 8116.1348 + 2000 296.14819 -5089.1034 1774.3987 102.46517 10858.209 +Loop time of 15.5879 on 1 procs for 2000 steps with 3872 atoms + +Performance: 11.086 ns/day, 2.165 hours/ns, 128.305 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.116 | 14.116 | 14.116 | 0.0 | 90.56 +Bond | 0.58742 | 0.58742 | 0.58742 | 0.0 | 3.77 +Neigh | 0.68543 | 0.68543 | 0.68543 | 0.0 | 4.40 +Comm | 0.082574 | 0.082574 | 0.082574 | 0.0 | 0.53 +Output | 0.00054698 | 0.00054698 | 0.00054698 | 0.0 | 0.00 +Modify | 0.078446 | 0.078446 | 0.078446 | 0.0 | 0.50 +Other | | 0.03761 | | | 0.24 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11633.0 ave 11633 max 11633 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770365.0 ave 770365 max 770365 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770365 +Ave neighs/atom = 198.95790 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.mol-restart-mix.g++.4 b/examples/template/log.22Oct20.mol-restart-mix.g++.4 new file mode 100644 index 0000000000..1b900d588a --- /dev/null +++ b/examples/template/log.22Oct20.mol-restart-mix.g++.4 @@ -0,0 +1,107 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart molecular-mix.restart +Reading restart file ... + restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 +WARNING: Restart file used different # of processors: 1 vs. 4 (src/read_restart.cpp:697) + restoring atom style molecular from restart + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 bonds + 3072 angles + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 5 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_restart CPU = 0.031 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.101 | 8.197 | 8.483 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75001 -4870.5672 1619.1613 195.78563 8813.1303 + 200 301.9265 -4884.8594 1745.0359 344.02042 11561.79 + 300 298.78957 -4854.0769 1638.3567 231.92774 9180.5245 + 400 302 -4951.4895 1664.5419 197.74463 10784.638 + 500 299.17946 -4983.7996 1615.0068 83.354011 9578.745 + 600 294.32777 -5000.7554 1591.1992 -13.391775 9181.3926 + 700 300.90925 -4959.9309 1653.6347 165.81003 11121.514 + 800 293.14833 -4895.5912 1707.8754 194.83943 8397.927 + 900 299.0508 -5032.8395 1726.0885 143.91128 11478.847 + 1000 295.15206 -4888.4533 1777.4719 294.69437 8388.738 + 1100 301.13534 -5004.2113 1761.645 232.14877 11246.198 + 1200 296.93159 -4944.3223 1703.1744 185.06123 8808.4178 + 1300 300.79377 -5011.7826 1642.093 101.08422 10390.705 + 1400 295.85952 -4987.9927 1708.8415 134.68768 9680.88 + 1500 296.37146 -5009.887 1637.2239 47.082942 9235.3487 + 1600 298.68972 -4962.1273 1747.402 231.77054 10941.114 + 1700 299.03141 -5022.0046 1755.8881 184.32195 8248.312 + 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 + 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 + 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 +Loop time of 5.2142 on 4 procs for 2000 steps with 3872 atoms + +Performance: 33.140 ns/day, 0.724 hours/ns, 383.568 timesteps/s +94.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.5706 | 3.6724 | 3.7809 | 4.9 | 70.43 +Bond | 0.14654 | 0.1524 | 0.15708 | 1.2 | 2.92 +Neigh | 0.18217 | 0.1822 | 0.18221 | 0.0 | 3.49 +Comm | 0.74346 | 0.8715 | 0.9808 | 10.9 | 16.71 +Output | 0.00034776 | 0.00084716 | 0.0023413 | 0.0 | 0.02 +Modify | 0.12457 | 0.18985 | 0.31013 | 17.4 | 3.64 +Other | | 0.145 | | | 2.78 + +Nlocal: 968.000 ave 979 max 948 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 6321.25 ave 6336 max 6309 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 192540.0 ave 195406 max 187182 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 770161 +Ave neighs/atom = 198.90522 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/examples/template/log.22Oct20.molecular-mix.g++.1 b/examples/template/log.22Oct20.molecular-mix.g++.1 new file mode 100644 index 0000000000..61260f38c9 --- /dev/null +++ b/examples/template/log.22Oct20.molecular-mix.g++.1 @@ -0,0 +1,174 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 +Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + create_atoms CPU = 0.003 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.28 | 12.28 | 12.28 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 4.3897851e+13 341.92144 4.3897851e+13 1.0886888e+14 + 100 0 -4351.8383 516.49891 -3835.3394 11635.037 + 190 0 -6191.8175 457.61209 -5734.2054 4365.373 +Loop time of 3.46057 on 1 procs for 190 steps with 3872 atoms + +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 43897850768892.8 -5729.17187196146 -5734.20542785978 + Force two-norm initial, final = 1.1080994e+15 72.746805 + Force max component initial, final = 4.6607099e+14 17.394645 + Final line search alpha, max atom move = 0.0041634525 0.072421779 + Iterations, force evaluations = 190 297 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0573 | 3.0573 | 3.0573 | 0.0 | 88.35 +Bond | 0.10271 | 0.10271 | 0.10271 | 0.0 | 2.97 +Neigh | 0.26654 | 0.26654 | 0.26654 | 0.0 | 7.70 +Comm | 0.013532 | 0.013532 | 0.013532 | 0.0 | 0.39 +Output | 3.3796e-05 | 3.3796e-05 | 3.3796e-05 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.02041 | | | 0.59 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12122.0 ave 12122 max 12122 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 774375.0 ave 774375 max 774375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 774375 +Ave neighs/atom = 199.99354 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Per MPI rank memory allocation (min/avg/max) = 11.16 | 11.16 | 11.16 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 100 -6191.8175 457.61209 -4580.3339 4842.3161 + 100 106.81295 -5670.2783 921.20332 -3516.5907 5959.5039 + 200 119.22024 -5701.0103 1040.0336 -3285.3283 6755.0994 + 300 127.23574 -5706.7587 1023.9882 -3214.6335 6081.4162 + 400 133.7471 -5734.1781 1113.1696 -3077.7387 6569.8751 + 500 138.72092 -5756.3282 1191.5668 -2964.1003 6433.1441 + 600 149.02612 -5731.7291 1205.3124 -2806.8466 6366.853 + 700 153.5469 -5670.5879 925.61956 -2973.2344 7677.5226 + 800 163.38118 -5629.0757 1180.6507 -2563.216 5865.8079 + 900 173.27279 -5639.6903 1160.2138 -2480.131 8168.7364 + 1000 178.05354 -5579.0492 913.19337 -2611.3466 6220.8001 + 1100 188.99752 -5551.4873 1178.9541 -2191.7446 7734.6527 + 1200 196.9019 -5511.951 1121.4617 -2118.4942 7602.4591 + 1300 202.98293 -5433.6794 1194.3592 -1897.1579 7067.1876 + 1400 212.86876 -5411.3798 1276.3809 -1678.7668 8867.2713 + 1500 221.26247 -5359.7405 1390.3889 -1416.2668 6939.8559 + 1600 228.1783 -5288.5782 1375.3053 -1280.3883 9387.8277 + 1700 234.74001 -5255.1136 1192.2292 -1354.2862 7400.1124 + 1800 244.1285 -5282.2876 1386.5554 -1078.8029 9473.6491 + 1900 253.62148 -5158.5569 1242.3041 -989.78669 8596.2722 + 2000 260.24011 -5157.2005 1477.2039 -677.16002 9136.1769 + 2100 263.80129 -5096.4397 1403.9977 -648.51387 9640.0807 + 2200 278.10721 -5098.89 1545.7716 -344.11827 8509.7183 + 2300 278.05084 -5053.818 1495.944 -349.52438 10299.97 + 2400 287.92949 -5011.3524 1527.0261 -161.98978 8854.8877 + 2500 302.37248 -4957.687 1700.6563 231.95939 10617.134 +Loop time of 18.6761 on 1 procs for 2500 steps with 3872 atoms + +Performance: 11.566 ns/day, 2.075 hours/ns, 133.861 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.06 | 17.06 | 17.06 | 0.0 | 91.35 +Bond | 0.73068 | 0.73068 | 0.73068 | 0.0 | 3.91 +Neigh | 0.63671 | 0.63671 | 0.63671 | 0.0 | 3.41 +Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 0.55 +Output | 0.00064976 | 0.00064976 | 0.00064976 | 0.0 | 0.00 +Modify | 0.098028 | 0.098028 | 0.098028 | 0.0 | 0.52 +Other | | 0.04742 | | | 0.25 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11793.0 ave 11793 max 11793 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770411.0 ave 770411 max 770411 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770411 +Ave neighs/atom = 198.96978 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 33 +Dangerous builds = 0 +write_data molecular-mix.data +System init for write_data ... +Total wall time: 0:00:22 diff --git a/examples/template/log.22Oct20.molecular-mix.g++.4 b/examples/template/log.22Oct20.molecular-mix.g++.4 new file mode 100644 index 0000000000..429ba54280 --- /dev/null +++ b/examples/template/log.22Oct20.molecular-mix.g++.4 @@ -0,0 +1,175 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 +Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + create_atoms CPU = 0.011 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.623 | 9.719 | 10.01 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 7.5430044e+16 341.92144 7.5430044e+16 1.8707026e+17 + 100 0 -3410.6986 572.28283 -2838.4158 14603.831 + 200 0 -6109.2306 483.67771 -5625.5529 5069.1821 + 204 0 -6137.0238 483.14639 -5653.8774 4952.4081 +Loop time of 1.10481 on 4 procs for 204 steps with 3872 atoms + +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.54300441078755e+16 -5648.75822692028 -5653.87742448419 + Force two-norm initial, final = 8.7430661e+18 74.636845 + Force max component initial, final = 4.1468626e+18 8.6800755 + Final line search alpha, max atom move = 0.0032186736 0.02793833 + Iterations, force evaluations = 204 328 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.89902 | 0.90561 | 0.90821 | 0.4 | 81.97 +Bond | 0.029749 | 0.030411 | 0.031345 | 0.4 | 2.75 +Neigh | 0.088655 | 0.088662 | 0.088666 | 0.0 | 8.03 +Comm | 0.063187 | 0.068096 | 0.070678 | 1.1 | 6.16 +Output | 4.8304e-05 | 0.00011426 | 0.00031124 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.01191 | | | 1.08 + +Nlocal: 968.000 ave 980 max 954 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 6630.00 ave 6644 max 6616 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 193550.0 ave 195957 max 191376 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 774200 +Ave neighs/atom = 199.94835 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Per MPI rank memory allocation (min/avg/max) = 8.498 | 8.785 | 8.881 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 100 -6137.0238 483.14639 -4500.0059 5429.3513 + 100 107.18608 -5623.5468 925.13786 -3461.6193 5640.5924 + 200 119.37927 -5671.054 1050.9079 -3242.6626 7494.8637 + 300 127.21276 -5646.2809 1053.2662 -3125.143 5661.4525 + 400 133.89893 -5674.1417 1139.7 -2989.42 7206.4877 + 500 138.74889 -5679.3757 1234.644 -2843.7477 6741.4965 + 600 150.20403 -5665.0258 1211.9245 -2719.9398 6299.2406 + 700 156.0507 -5681.5445 978.62091 -2902.2989 8429.7188 + 800 160.67293 -5579.9146 1214.6749 -2511.2805 5217.5425 + 900 172.06808 -5627.6903 1118.4786 -2523.767 8995.6018 + 1000 179.82813 -5508.1617 925.22393 -2507.9521 5760.9688 + 1100 190.36338 -5536.6687 1176.6794 -2163.4405 8079.5754 + 1200 195.57864 -5508.64 1163.8098 -2088.1038 7738.58 + 1300 204.05249 -5401.8527 1219.9794 -1827.3697 6562.2311 + 1400 211.74944 -5365.2571 1326.2667 -1595.6738 9772.2773 + 1500 222.08023 -5265.4213 1418.3572 -1284.5435 6395.1161 + 1600 225.86408 -5316.5874 1288.1407 -1422.2653 10163.26 + 1700 232.35057 -5192.56 1254.0031 -1257.5297 7437.3606 + 1800 238.16652 -5199.008 1457.8824 -992.98993 9783.4089 + 1900 250.86418 -5166.917 1256.4887 -1015.7777 8635.027 + 2000 262.41293 -5088.5573 1494.6069 -566.04218 9100.8833 + 2100 268.55207 -5057.9273 1459.8499 -499.33144 10002.961 + 2200 279.96891 -4963.9376 1526.8577 -206.59825 8943.2443 + 2300 286.55635 -5047.2961 1538.5334 -202.27038 10711.176 + 2400 292.56468 -4910.7083 1625.6283 90.740663 8482.6522 + 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 +Loop time of 5.954 on 4 procs for 2500 steps with 3872 atoms + +Performance: 36.278 ns/day, 0.662 hours/ns, 419.886 timesteps/s +95.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.4642 | 4.6298 | 4.8946 | 7.5 | 77.76 +Bond | 0.18992 | 0.19849 | 0.20566 | 1.3 | 3.33 +Neigh | 0.18926 | 0.18928 | 0.18929 | 0.0 | 3.18 +Comm | 0.56456 | 0.82727 | 1.0096 | 17.9 | 13.89 +Output | 0.00044023 | 0.00092791 | 0.0020343 | 0.0 | 0.02 +Modify | 0.077974 | 0.080378 | 0.082874 | 0.8 | 1.35 +Other | | 0.02782 | | | 0.47 + +Nlocal: 968.000 ave 989 max 944 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 6381.50 ave 6416 max 6351 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 192557.0 ave 197456 max 188754 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 770229 +Ave neighs/atom = 198.92278 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +write_data molecular-mix.data +System init for write_data ... +Total wall time: 0:00:07 diff --git a/examples/template/log.22Oct20.template-mix.g++.1 b/examples/template/log.22Oct20.template-mix.g++.1 new file mode 100644 index 0000000000..3896f8ef81 --- /dev/null +++ b/examples/template/log.22Oct20.template-mix.g++.1 @@ -0,0 +1,175 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 +Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + create_atoms CPU = 0.001 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.050 | 8.050 | 8.050 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 4.3897851e+13 341.92144 4.3897851e+13 1.0886888e+14 + 100 0 -4351.8383 516.49891 -3835.3394 11635.037 + 190 0 -6191.8175 457.61209 -5734.2054 4365.373 +Loop time of 3.4619 on 1 procs for 190 steps with 3872 atoms + +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 43897850768892.8 -5729.17187196146 -5734.20542785978 + Force two-norm initial, final = 1.1080994e+15 72.746805 + Force max component initial, final = 4.6607099e+14 17.394645 + Final line search alpha, max atom move = 0.0041634525 0.072421779 + Iterations, force evaluations = 190 297 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0549 | 3.0549 | 3.0549 | 0.0 | 88.24 +Bond | 0.10344 | 0.10344 | 0.10344 | 0.0 | 2.99 +Neigh | 0.2695 | 0.2695 | 0.2695 | 0.0 | 7.78 +Comm | 0.013772 | 0.013772 | 0.013772 | 0.0 | 0.40 +Output | 3.3707e-05 | 3.3707e-05 | 3.3707e-05 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.02027 | | | 0.59 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12122.0 ave 12122 max 12122 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 774375.0 ave 774375 max 774375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 774375 +Ave neighs/atom = 199.99354 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Per MPI rank memory allocation (min/avg/max) = 6.925 | 6.925 | 6.925 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 100 -6191.8175 457.61209 -4580.3339 4842.3161 + 100 106.81295 -5670.2783 921.20332 -3516.5907 5959.5039 + 200 119.22024 -5701.0103 1040.0336 -3285.3283 6755.0994 + 300 127.23574 -5706.7587 1023.9882 -3214.6335 6081.4162 + 400 133.7471 -5734.1781 1113.1696 -3077.7387 6569.8751 + 500 138.72092 -5756.3282 1191.5668 -2964.1003 6433.1441 + 600 149.02612 -5731.7291 1205.3124 -2806.8466 6366.853 + 700 153.5469 -5670.5879 925.61956 -2973.2344 7677.5226 + 800 163.38118 -5629.0757 1180.6507 -2563.216 5865.8079 + 900 173.27279 -5639.6903 1160.2138 -2480.131 8168.7364 + 1000 178.05354 -5579.0492 913.19337 -2611.3466 6220.8001 + 1100 188.99752 -5551.4873 1178.9541 -2191.7446 7734.6527 + 1200 196.9019 -5511.951 1121.4617 -2118.4942 7602.4591 + 1300 202.98293 -5433.6794 1194.3592 -1897.1579 7067.1876 + 1400 212.86876 -5411.3798 1276.3809 -1678.7668 8867.2713 + 1500 221.26247 -5359.7405 1390.3889 -1416.2668 6939.8559 + 1600 228.1783 -5288.5782 1375.3053 -1280.3883 9387.8277 + 1700 234.74001 -5255.1136 1192.2292 -1354.2862 7400.1124 + 1800 244.1285 -5282.2876 1386.5554 -1078.8029 9473.6491 + 1900 253.62148 -5158.5569 1242.3041 -989.78669 8596.2722 + 2000 260.24011 -5157.2005 1477.2039 -677.16002 9136.1769 + 2100 263.80129 -5096.4397 1403.9977 -648.51387 9640.0807 + 2200 278.10721 -5098.89 1545.7716 -344.11827 8509.7183 + 2300 278.05084 -5053.818 1495.944 -349.52438 10299.97 + 2400 287.92949 -5011.3524 1527.0261 -161.98978 8854.8877 + 2500 302.37248 -4957.687 1700.6563 231.95939 10617.134 +Loop time of 18.7845 on 1 procs for 2500 steps with 3872 atoms + +Performance: 11.499 ns/day, 2.087 hours/ns, 133.089 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.14 | 17.14 | 17.14 | 0.0 | 91.25 +Bond | 0.74217 | 0.74217 | 0.74217 | 0.0 | 3.95 +Neigh | 0.65005 | 0.65005 | 0.65005 | 0.0 | 3.46 +Comm | 0.10364 | 0.10364 | 0.10364 | 0.0 | 0.55 +Output | 0.0006739 | 0.0006739 | 0.0006739 | 0.0 | 0.00 +Modify | 0.099647 | 0.099647 | 0.099647 | 0.0 | 0.53 +Other | | 0.04816 | | | 0.26 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11793.0 ave 11793 max 11793 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770411.0 ave 770411 max 770411 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770411 +Ave neighs/atom = 198.96978 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 33 +Dangerous builds = 0 +write_data template-mix.data +System init for write_data ... +Total wall time: 0:00:22 diff --git a/examples/template/log.22Oct20.template-mix.g++.4 b/examples/template/log.22Oct20.template-mix.g++.4 new file mode 100644 index 0000000000..d029a3937e --- /dev/null +++ b/examples/template/log.22Oct20.template-mix.g++.4 @@ -0,0 +1,176 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 +Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + create_atoms CPU = 0.001 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.345 | 5.441 | 5.728 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 7.5430044e+16 341.92144 7.5430044e+16 1.8707026e+17 + 100 0 -3410.6986 572.28283 -2838.4158 14603.831 + 200 0 -6109.2306 483.67771 -5625.5529 5069.1821 + 204 0 -6137.0238 483.14639 -5653.8774 4952.4081 +Loop time of 1.08919 on 4 procs for 204 steps with 3872 atoms + +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.54300441078755e+16 -5648.75822692028 -5653.87742448419 + Force two-norm initial, final = 8.7430661e+18 74.636845 + Force max component initial, final = 4.1468626e+18 8.6800755 + Final line search alpha, max atom move = 0.0032186736 0.02793833 + Iterations, force evaluations = 204 328 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.8748 | 0.88765 | 0.9004 | 1.2 | 81.50 +Bond | 0.029354 | 0.029865 | 0.030434 | 0.2 | 2.74 +Neigh | 0.07699 | 0.077483 | 0.077966 | 0.2 | 7.11 +Comm | 0.072926 | 0.084481 | 0.097433 | 3.8 | 7.76 +Output | 4.7316e-05 | 0.00010999 | 0.00029778 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.009602 | | | 0.88 + +Nlocal: 968.000 ave 980 max 954 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 6630.00 ave 6644 max 6616 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 193550.0 ave 195957 max 191376 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 774200 +Ave neighs/atom = 199.94835 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Per MPI rank memory allocation (min/avg/max) = 4.220 | 4.507 | 4.603 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 100 -6137.0238 483.14639 -4500.0059 5429.3513 + 100 107.18608 -5623.5468 925.13786 -3461.6193 5640.5924 + 200 119.37927 -5671.054 1050.9079 -3242.6626 7494.8637 + 300 127.21276 -5646.2809 1053.2662 -3125.143 5661.4525 + 400 133.89893 -5674.1417 1139.7 -2989.42 7206.4877 + 500 138.74889 -5679.3757 1234.644 -2843.7477 6741.4965 + 600 150.20403 -5665.0258 1211.9245 -2719.9398 6299.2406 + 700 156.0507 -5681.5445 978.62091 -2902.2989 8429.7188 + 800 160.67293 -5579.9146 1214.6749 -2511.2805 5217.5425 + 900 172.06808 -5627.6903 1118.4786 -2523.767 8995.6018 + 1000 179.82813 -5508.1617 925.22393 -2507.9521 5760.9688 + 1100 190.36338 -5536.6687 1176.6794 -2163.4405 8079.5754 + 1200 195.57864 -5508.64 1163.8098 -2088.1038 7738.58 + 1300 204.05249 -5401.8527 1219.9794 -1827.3697 6562.2311 + 1400 211.74944 -5365.2571 1326.2667 -1595.6738 9772.2773 + 1500 222.08023 -5265.4213 1418.3572 -1284.5435 6395.1161 + 1600 225.86408 -5316.5874 1288.1407 -1422.2653 10163.26 + 1700 232.35057 -5192.56 1254.0031 -1257.5297 7437.3606 + 1800 238.16652 -5199.008 1457.8824 -992.98993 9783.4089 + 1900 250.86418 -5166.917 1256.4887 -1015.7777 8635.027 + 2000 262.41293 -5088.5573 1494.6069 -566.04218 9100.8833 + 2100 268.55207 -5057.9273 1459.8499 -499.33144 10002.961 + 2200 279.96891 -4963.9376 1526.8577 -206.59825 8943.2443 + 2300 286.55635 -5047.2961 1538.5334 -202.27038 10711.176 + 2400 292.56468 -4910.7083 1625.6283 90.740663 8482.6522 + 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 +Loop time of 5.70106 on 4 procs for 2500 steps with 3872 atoms + +Performance: 37.888 ns/day, 0.633 hours/ns, 438.515 timesteps/s +96.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.4476 | 4.5874 | 4.9593 | 10.1 | 80.47 +Bond | 0.18485 | 0.19038 | 0.19543 | 0.9 | 3.34 +Neigh | 0.18057 | 0.18059 | 0.18062 | 0.0 | 3.17 +Comm | 0.30256 | 0.67081 | 0.81456 | 26.1 | 11.77 +Output | 0.00042399 | 0.00053327 | 0.00085633 | 0.0 | 0.01 +Modify | 0.035251 | 0.043755 | 0.052209 | 4.0 | 0.77 +Other | | 0.02758 | | | 0.48 + +Nlocal: 968.000 ave 989 max 944 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 6381.50 ave 6416 max 6351 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 192557.0 ave 197456 max 188754 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 770229 +Ave neighs/atom = 198.92278 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +write_data template-mix.data +System init for write_data ... +Total wall time: 0:00:06 diff --git a/examples/template/log.22Oct20.tmpl-data-mix.g++.1 b/examples/template/log.22Oct20.tmpl-data-mix.g++.1 new file mode 100644 index 0000000000..3e57864b67 --- /dev/null +++ b/examples/template/log.22Oct20.tmpl-data-mix.g++.1 @@ -0,0 +1,105 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data template-mix.data +Reading data file ... + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3872 atoms + reading velocities ... + 3872 velocities + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_data CPU = 0.016 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.879 | 6.879 | 6.879 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75004 -4870.5672 1619.1613 195.7859 8813.1304 + 200 296.49886 -4884.3039 1747.4798 284.39198 11537.322 + 300 295.24937 -4850.2788 1642.4584 198.97822 9160.666 + 400 297.73321 -4952.9967 1660.6439 143.10604 10751.859 + 500 293.58308 -4984.2337 1625.8355 29.173529 9530.8826 + 600 299.50756 -4999.965 1588.0327 44.000269 9233.8621 + 700 295.64728 -4958.2253 1646.2011 99.365838 11089.418 + 800 303.5841 -4895.0575 1719.7373 327.65045 8451.8685 + 900 300.80754 -5033.4853 1727.4591 164.90648 11497.526 + 1000 300.66472 -4887.4356 1763.3231 345.17233 8454.9551 + 1100 300.94922 -5003.5731 1766.1276 235.12197 11176.28 + 1200 299.81632 -4944.4257 1705.2357 220.30525 8879.3201 + 1300 299.95466 -5009.4367 1637.1947 88.849661 10379.762 + 1400 300.32601 -4999.539 1735.8132 201.65057 9698.2178 + 1500 304.10398 -4997.213 1627.5651 139.32157 9299.5337 + 1600 299.2676 -4960.8958 1746.7172 238.98516 10914.415 + 1700 293.13408 -5034.7742 1742.2452 89.861851 8213.6882 + 1800 301.9386 -5068.1221 1755.577 171.43863 11229.315 + 1900 297.67412 -5012.48 1734.5634 156.86041 8116.1348 + 2000 296.14819 -5089.1034 1774.3987 102.46517 10858.209 +Loop time of 15.3795 on 1 procs for 2000 steps with 3872 atoms + +Performance: 11.236 ns/day, 2.136 hours/ns, 130.043 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.905 | 13.905 | 13.905 | 0.0 | 90.41 +Bond | 0.58069 | 0.58069 | 0.58069 | 0.0 | 3.78 +Neigh | 0.69766 | 0.69766 | 0.69766 | 0.0 | 4.54 +Comm | 0.08196 | 0.08196 | 0.08196 | 0.0 | 0.53 +Output | 0.00052444 | 0.00052444 | 0.00052444 | 0.0 | 0.00 +Modify | 0.077644 | 0.077644 | 0.077644 | 0.0 | 0.50 +Other | | 0.03568 | | | 0.23 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11633.0 ave 11633 max 11633 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770365.0 ave 770365 max 770365 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770365 +Ave neighs/atom = 198.95790 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.tmpl-data-mix.g++.4 b/examples/template/log.22Oct20.tmpl-data-mix.g++.4 new file mode 100644 index 0000000000..865639a0b7 --- /dev/null +++ b/examples/template/log.22Oct20.tmpl-data-mix.g++.4 @@ -0,0 +1,105 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data template-mix.data +Reading data file ... + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3872 atoms + reading velocities ... + 3872 velocities + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_data CPU = 0.022 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.193 | 4.289 | 4.575 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75001 -4870.5672 1619.1613 195.78563 8813.1303 + 200 301.9265 -4884.8594 1745.0359 344.02042 11561.79 + 300 298.78957 -4854.0769 1638.3567 231.92774 9180.5245 + 400 302 -4951.4895 1664.5419 197.74463 10784.638 + 500 299.17946 -4983.7996 1615.0068 83.354011 9578.745 + 600 294.32777 -5000.7554 1591.1992 -13.391775 9181.3926 + 700 300.90925 -4959.9309 1653.6347 165.81003 11121.514 + 800 293.14833 -4895.5912 1707.8754 194.83943 8397.927 + 900 299.0508 -5032.8395 1726.0885 143.91128 11478.847 + 1000 295.15206 -4888.4533 1777.4719 294.69437 8388.738 + 1100 301.13534 -5004.2113 1761.645 232.14877 11246.198 + 1200 296.93159 -4944.3223 1703.1744 185.06123 8808.4178 + 1300 300.79377 -5011.7826 1642.093 101.08422 10390.705 + 1400 295.85952 -4987.9927 1708.8415 134.68768 9680.88 + 1500 296.37146 -5009.887 1637.2239 47.082942 9235.3487 + 1600 298.68972 -4962.1273 1747.402 231.77054 10941.114 + 1700 299.03141 -5022.0046 1755.8881 184.32195 8248.312 + 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 + 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 + 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 +Loop time of 4.67813 on 4 procs for 2000 steps with 3872 atoms + +Performance: 36.938 ns/day, 0.650 hours/ns, 427.522 timesteps/s +96.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.5547 | 3.689 | 3.8706 | 5.9 | 78.86 +Bond | 0.14554 | 0.15424 | 0.1658 | 2.0 | 3.30 +Neigh | 0.19598 | 0.19599 | 0.19599 | 0.0 | 4.19 +Comm | 0.39992 | 0.57068 | 0.7172 | 14.9 | 12.20 +Output | 0.00034507 | 0.00063055 | 0.0014842 | 0.0 | 0.01 +Modify | 0.036995 | 0.043513 | 0.048096 | 2.0 | 0.93 +Other | | 0.02411 | | | 0.52 + +Nlocal: 968.000 ave 979 max 948 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 6321.25 ave 6336 max 6309 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 192540.0 ave 195406 max 187182 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 770161 +Ave neighs/atom = 198.90522 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 b/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 new file mode 100644 index 0000000000..3c28834098 --- /dev/null +++ b/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 @@ -0,0 +1,102 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart template-mix.restart +Reading restart file ... + restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 +WARNING: Restart file used different # of processors: 4 vs. 1 (src/read_restart.cpp:697) + restoring atom style template from restart + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_restart CPU = 0.002 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.879 | 6.879 | 6.879 Mbytes +Step Temp E_pair E_mol TotEng Press + 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 2600 303.69861 -4872.1658 1620.5986 252.72467 8824.1501 + 2700 304.64827 -4885.5903 1747.1956 376.85504 11560.748 + 2800 298.79617 -4851.2752 1644.5913 241.04014 9198.1133 + 2900 302.323 -4949.4247 1661.0637 200.05824 10788.039 + 3000 302.8192 -4983.7441 1617.1412 127.5418 9606.2027 + 3100 305.27495 -4999.5335 1589.7081 112.65547 9258.8096 + 3200 294.9932 -4960.8253 1650.5396 93.556955 11103.25 + 3300 299.8705 -4896.6757 1711.6029 275.0477 8404.2758 + 3400 308.43113 -5035.583 1732.7837 256.09989 11520.651 + 3500 302.54 -4887.2016 1770.4336 374.15506 8359.8351 + 3600 294.00064 -5011.409 1768.0298 149.01058 11257.53 + 3700 303.26654 -4942.0636 1690.4493 247.69209 8749.4281 + 3800 294.7064 -5009.5839 1638.6276 29.577045 10460.396 + 3900 300.34826 -5011.778 1699.4384 153.29355 9558.3891 + 4000 298.76709 -5014.8089 1613.1902 45.769836 9254.1067 + 4100 297.77294 -4978.3228 1736.8967 194.49122 10810.757 + 4200 302.14768 -5049.4356 1713.0187 149.97929 8258.5093 + 4300 295.1467 -5094.2287 1757.8215 69.206733 11022.023 + 4400 305.24677 -4967.1951 1762.3252 317.28577 8423.2256 + 4500 305.53119 -5047.7285 1775.2795 252.98852 11178.338 +Loop time of 15.3536 on 1 procs for 2000 steps with 3872 atoms + +Performance: 11.255 ns/day, 2.132 hours/ns, 130.263 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.88 | 13.88 | 13.88 | 0.0 | 90.40 +Bond | 0.58065 | 0.58065 | 0.58065 | 0.0 | 3.78 +Neigh | 0.69518 | 0.69518 | 0.69518 | 0.0 | 4.53 +Comm | 0.0826 | 0.0826 | 0.0826 | 0.0 | 0.54 +Output | 0.00053438 | 0.00053438 | 0.00053438 | 0.0 | 0.00 +Modify | 0.07779 | 0.07779 | 0.07779 | 0.0 | 0.51 +Other | | 0.03687 | | | 0.24 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11670.0 ave 11670 max 11670 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770032.0 ave 770032 max 770032 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770032 +Ave neighs/atom = 198.87190 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 b/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 new file mode 100644 index 0000000000..078e7562dc --- /dev/null +++ b/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 @@ -0,0 +1,101 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart template-mix.restart +Reading restart file ... + restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 + restoring atom style template from restart + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_restart CPU = 0.006 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.193 | 4.289 | 4.575 Mbytes +Step Temp E_pair E_mol TotEng Press + 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 2600 303.6986 -4872.1658 1620.5986 252.72458 8824.1501 + 2700 296.80713 -4884.3012 1753.5243 293.99628 11523.482 + 2800 298.88856 -4849.1995 1639.5709 239.1615 9214.1261 + 2900 297.12578 -4949.9958 1657.7582 136.2123 10727.69 + 3000 298.19234 -4984.9797 1618.0356 73.812582 9576.9074 + 3100 301.54182 -4999.9775 1588.997 68.424766 9225.9502 + 3200 294.07259 -4962.8351 1646.3012 76.686125 11080.923 + 3300 303.55697 -4900.0696 1721.4077 323.99573 8433.7992 + 3400 297.80636 -5036.3758 1735.0734 135.00054 11440.101 + 3500 303.96121 -4882.4297 1757.4268 382.31908 8497.7685 + 3600 298.21153 -5006.6599 1759.9584 194.27658 11184.938 + 3700 300.77921 -4941.495 1688.3988 217.50964 8820.5666 + 3800 294.33206 -5011.7746 1653.7511 38.190478 10418.208 + 3900 304.38175 -5004.4071 1719.9139 227.68132 9632.0557 + 4000 302.44152 -5029.0544 1610.1577 70.889929 9237.6379 + 4100 298.82638 -4971.4109 1755.8272 232.48883 10814.056 + 4200 297.77273 -5040.0028 1718.5112 114.42322 8287.605 + 4300 300.50984 -5082.4128 1742.354 127.43881 11003.298 + 4400 310.02885 -4971.4191 1749.1209 355.03646 8502.7004 + 4500 302.62639 -5033.3284 1753.488 212.07956 11150.514 +Loop time of 4.39645 on 4 procs for 2000 steps with 3872 atoms + +Performance: 39.304 ns/day, 0.611 hours/ns, 454.913 timesteps/s +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.6185 | 3.6709 | 3.7028 | 1.7 | 83.50 +Bond | 0.14772 | 0.15338 | 0.1621 | 1.5 | 3.49 +Neigh | 0.17739 | 0.17747 | 0.17756 | 0.0 | 4.04 +Comm | 0.29637 | 0.33265 | 0.39131 | 6.7 | 7.57 +Output | 0.00034028 | 0.0006627 | 0.0016284 | 0.0 | 0.02 +Modify | 0.039076 | 0.041988 | 0.043469 | 0.9 | 0.96 +Other | | 0.01937 | | | 0.44 + +Nlocal: 968.000 ave 977 max 956 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Nghost: 6322.75 ave 6345 max 6308 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 192555.0 ave 195249 max 188636 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 770221 +Ave neighs/atom = 198.92071 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/template/molecular-mix.data b/examples/template/molecular-mix.data new file mode 100644 index 0000000000..cd8489b021 --- /dev/null +++ b/examples/template/molecular-mix.data @@ -0,0 +1,17011 @@ +LAMMPS data file via write_data, version 22 Oct 2020, timestep = 2500 + +3872 atoms +2 atom types +3072 bonds +1 bond types +3072 angles +1 angle types +3072 dihedrals +1 dihedral types + +-24.0 24.0 xlo xhi +-24.0 24.0 ylo yhi +-24.0 24.0 zlo zhi + +Masses + +1 14.027 +2 16.043 + +Pair Coeffs # lj/cut + +1 0.118 3.905 +2 0.294 3.73 + +Bond Coeffs # harmonic + +1 260 1.526 + +Angle Coeffs # harmonic + +1 63 112.4 + +Dihedral Coeffs # harmonic + +1 2 1 3 + +Atoms # molecular + +601 101 1 -1.087996679257739 -23.763201727945184 -5.490974874651076 0 0 0 +1968 328 1 17.380864125922855 -0.15934377187330695 -14.282560200070703 0 0 0 +55 10 1 -16.866982326556975 -18.98433242231812 -22.90866336623191 0 0 0 +246 41 1 -22.806791359242165 -18.98834583424509 -16.281238736867802 0 0 0 +247 42 1 -19.510137799931012 -17.185486705325555 -18.071157243319355 0 0 0 +248 42 1 -18.79984986365888 -17.019822149325375 -16.77467894984919 0 0 0 +251 42 1 -18.62361707040709 -19.38459115747375 -18.62342757280935 0 0 0 +252 42 1 -18.882600629495077 -18.001361054570765 -19.144973883717636 0 0 0 +3186 0 2 -21.22745669109329 -21.266969122142054 -19.878139528646663 0 0 0 +60 10 1 -15.395415466645606 -19.221131780547672 -22.85619111204603 0 0 0 +241 41 1 -23.935673819240257 -19.427397922207962 -17.22280988841837 0 0 0 +242 41 1 -23.836382695792274 -18.7238305404957 -18.537564392067694 0 0 0 +202 34 1 -17.483331628128706 -22.812475220445318 -16.792371219338282 0 0 0 +201 34 1 -17.803974109967687 -23.464734674352332 -18.145443117438866 0 0 0 +245 41 1 -22.828303228464268 -17.472037748962585 -16.075425322164204 0 0 0 +50 9 1 -20.69713003436234 -18.62728681403936 -22.608306993429768 0 0 0 +49 9 1 -22.182242902479718 -18.72027939820593 -22.301791681574972 0 0 0 +243 41 1 -23.901616929645385 -17.245058507174978 -18.289085421416747 0 0 0 +244 41 1 -22.789391507315052 -16.76135849977399 -17.41454060515926 0 0 0 +56 10 1 -17.7068102403434 -20.246757409973526 -22.962480599416015 0 0 0 +249 42 1 -18.510430804992005 -18.429220332439286 -16.326039078554427 0 0 0 +213 36 1 -9.667947839697714 -23.48427243724091 -18.885328275738058 0 0 0 +253 43 1 -14.750121847022669 -18.628304400624568 -18.4944504422974 0 0 0 +254 43 1 -14.00058629771486 -19.60577255724529 -17.564782049021023 0 0 0 +255 43 1 -12.858872538936469 -20.345099574994283 -18.27360320529649 0 0 0 +256 43 1 -11.83211898413238 -19.428810691742697 -18.884268362195527 0 0 0 +257 43 1 -12.541605782331942 -18.38969602703497 -19.699082650089927 0 0 0 +258 43 1 -13.72349361700717 -17.64493818142929 -19.02729757663812 0 0 0 +3090 0 2 -15.100820728893705 -21.71982220244612 -20.463684617333826 0 0 0 +3200 0 2 -11.381239138173033 -20.1832538454703 -22.626525775301893 0 0 0 +3219 0 2 -8.682258876040592 -18.496120782614405 -20.82410475255296 0 0 0 +1936 323 1 -12.194622523456982 -0.20118347866627784 -13.1695120505129 0 0 0 +259 44 1 -7.165925126765864 -17.74867118173334 -16.941784830854804 0 0 0 +214 36 1 -9.341577598320452 -22.050457402654775 -18.593392620105416 0 0 0 +215 36 1 -8.320929498181668 -21.941200336792615 -17.465303737823913 0 0 0 +61 11 1 -12.966406097646843 -15.30217974838865 -22.100236587455328 0 0 0 +611 102 1 6.360223149410101 -23.860558575673924 -7.864752127966078 0 0 0 +22 4 1 -5.842179102156164 -20.53535840131634 -22.765033123149024 0 0 0 +173 29 1 -0.5370613619664923 -4.9360339593366485 -23.726847626387368 0 0 0 +261 44 1 -6.0166886790472605 -19.60877926086168 -15.601383432708866 0 0 0 +262 44 1 -4.85752963485734 -18.678548621882904 -15.633806955292984 0 0 0 +263 44 1 -4.573456788344714 -18.1772516140454 -17.055476170148122 0 0 0 +264 44 1 -5.871053726784158 -17.795151562011334 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$(OBJ_DIR)/dpd.cubin $(OBJ_DIR)/dpd.cubin $(BIN2C) -c -n dpd $(OBJ_DIR)/dpd.cubin > $(OBJ_DIR)/dpd_cubin.h +$(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cubin.h $(OBJ_DIR)/lal_base_dpd.o + $(CUDR) -o $@ -c lal_dpd.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_dpd_ext.o: $(ALL_H) lal_dpd.h lal_dpd_ext.cpp lal_base_dpd.h + $(CUDR) -o $@ -c lal_dpd_ext.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_dpd_tstat_ext.o: $(ALL_H) lal_dpd.h lal_dpd_tstat_ext.cpp lal_base_dpd.h + $(CUDR) -o $@ -c lal_dpd_tstat_ext.cpp -I$(OBJ_DIR) + $(OBJ_DIR)/ufm.cubin: lal_ufm.cu lal_precision.h lal_preprocessor.h $(CUDA) --cubin -DNV_KERNEL -o $@ lal_ufm.cu @@ -743,12 +752,6 @@ $(OBJ_DIR)/lal_ufm.o: $(ALL_H) lal_ufm.h lal_ufm.cpp $(OBJ_DIR)/ufm_cubin.h $(OB $(OBJ_DIR)/lal_ufm_ext.o: $(ALL_H) lal_ufm.h lal_ufm_ext.cpp lal_base_atomic.h $(CUDR) -o $@ -c lal_ufm_ext.cpp -I$(OBJ_DIR) -$(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cubin.h $(OBJ_DIR)/lal_base_dpd.o - $(CUDR) -o $@ -c lal_dpd.cpp -I$(OBJ_DIR) - -$(OBJ_DIR)/lal_dpd_ext.o: $(ALL_H) lal_dpd.h lal_dpd_ext.cpp lal_base_dpd.h - $(CUDR) -o $@ -c lal_dpd_ext.cpp -I$(OBJ_DIR) - $(OBJ_DIR)/tersoff.cubin: lal_tersoff.cu lal_precision.h lal_tersoff_extra.h lal_preprocessor.h $(CUDA) --cubin -DNV_KERNEL -o $@ lal_tersoff.cu diff --git a/lib/gpu/Nvidia.makefile_multi b/lib/gpu/Nvidia.makefile_multi index 94cfd4af6b..cd6d18c0df 100644 --- a/lib/gpu/Nvidia.makefile_multi +++ b/lib/gpu/Nvidia.makefile_multi @@ -69,7 +69,7 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \ $(OBJ_DIR)/lal_soft.o $(OBJ_DIR)/lal_soft_ext.o \ $(OBJ_DIR)/lal_lj_coul_msm.o $(OBJ_DIR)/lal_lj_coul_msm_ext.o \ $(OBJ_DIR)/lal_lj_gromacs.o $(OBJ_DIR)/lal_lj_gromacs_ext.o \ - $(OBJ_DIR)/lal_dpd.o $(OBJ_DIR)/lal_dpd_ext.o \ + $(OBJ_DIR)/lal_dpd.o $(OBJ_DIR)/lal_dpd_ext.o $(OBJ_DIR)/lal_dpd_tstat_ext.o \ $(OBJ_DIR)/lal_tersoff.o $(OBJ_DIR)/lal_tersoff_ext.o \ $(OBJ_DIR)/lal_tersoff_zbl.o $(OBJ_DIR)/lal_tersoff_zbl_ext.o \ $(OBJ_DIR)/lal_tersoff_mod.o $(OBJ_DIR)/lal_tersoff_mod_ext.o \ @@ -82,7 +82,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \ $(OBJ_DIR)/lal_lj_expand_coul_long.o $(OBJ_DIR)/lal_lj_expand_coul_long_ext.o \ $(OBJ_DIR)/lal_coul_long_cs.o $(OBJ_DIR)/lal_coul_long_cs_ext.o \ $(OBJ_DIR)/lal_born_coul_long_cs.o $(OBJ_DIR)/lal_born_coul_long_cs_ext.o \ - $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o + $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o \ + $(OBJ_DIR)/lal_lj_tip4p_long.o $(OBJ_DIR)/lal_lj_tip4p_long_ext.o CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \ $(OBJ_DIR)/atom.cubin $(OBJ_DIR)/atom_cubin.h \ @@ -143,7 +144,8 @@ CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \ $(OBJ_DIR)/lj_expand_coul_long.cubin $(OBJ_DIR)/lj_expand_coul_long_cubin.h \ $(OBJ_DIR)/coul_long_cs.cubin $(OBJ_DIR)/coul_long_cs_cubin.h \ $(OBJ_DIR)/born_coul_long_cs.cubin $(OBJ_DIR)/born_coul_long_cs_cubin.h \ - $(OBJ_DIR)/born_coul_wolf_cs.cubin $(OBJ_DIR)/born_coul_wolf_cs_cubin.h + $(OBJ_DIR)/born_coul_wolf_cs.cubin $(OBJ_DIR)/born_coul_wolf_cs_cubin.h \ + $(OBJ_DIR)/lj_tip4p_long.cubin $(OBJ_DIR)/lj_tip4p_long_cubin.h all: $(OBJ_DIR) $(GPU_LIB) $(EXECS) @@ -297,6 +299,18 @@ $(OBJ_DIR)/lal_lj.o: $(ALL_H) lal_lj.h lal_lj.cpp $(OBJ_DIR)/lj_cubin.h $(OBJ_DI $(OBJ_DIR)/lal_lj_ext.o: $(ALL_H) lal_lj.h lal_lj_ext.cpp lal_base_atomic.h $(CUDR) -o $@ -c lal_lj_ext.cpp -I$(OBJ_DIR) +$(OBJ_DIR)/lj_tip4p_long.cubin: lal_lj_tip4p_long.cu lal_precision.h lal_preprocessor.h + $(CUDA) --fatbin -DNV_KERNEL -o $@ lal_lj_tip4p_long.cu + +$(OBJ_DIR)/lj_tip4p_long_cubin.h: $(OBJ_DIR)/lj_tip4p_long.cubin $(OBJ_DIR)/lj_tip4p_long.cubin + $(BIN2C) -c -n lj_tip4p_long $(OBJ_DIR)/lj_tip4p_long.cubin > $(OBJ_DIR)/lj_tip4p_long_cubin.h + +$(OBJ_DIR)/lal_lj_tip4p_long.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long.cpp $(OBJ_DIR)/lj_tip4p_long_cubin.h $(OBJ_DIR)/lal_base_atomic.o + $(CUDR) -o $@ -c lal_lj_tip4p_long.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_lj_tip4p_long_ext.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long_ext.cpp lal_base_atomic.h + $(CUDR) -o $@ -c lal_lj_tip4p_long_ext.cpp -I$(OBJ_DIR) + $(OBJ_DIR)/lj_coul.cubin: lal_lj_coul.cu lal_precision.h lal_preprocessor.h $(CUDA) --fatbin -DNV_KERNEL -o $@ lal_lj_coul.cu @@ -717,6 +731,15 @@ $(OBJ_DIR)/dpd.cubin: lal_dpd.cu lal_precision.h lal_preprocessor.h $(OBJ_DIR)/dpd_cubin.h: $(OBJ_DIR)/dpd.cubin $(OBJ_DIR)/dpd.cubin $(BIN2C) -c -n dpd $(OBJ_DIR)/dpd.cubin > $(OBJ_DIR)/dpd_cubin.h +$(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cubin.h $(OBJ_DIR)/lal_base_dpd.o + $(CUDR) -o $@ -c lal_dpd.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_dpd_ext.o: $(ALL_H) lal_dpd.h lal_dpd_ext.cpp lal_base_dpd.h + $(CUDR) -o $@ -c lal_dpd_ext.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_dpd_tstat_ext.o: $(ALL_H) lal_dpd.h lal_dpd_tstat_ext.cpp lal_base_dpd.h + $(CUDR) -o $@ -c lal_dpd_tstat_ext.cpp -I$(OBJ_DIR) + $(OBJ_DIR)/ufm.cubin: lal_ufm.cu lal_precision.h lal_preprocessor.h $(CUDA) --fatbin -DNV_KERNEL -o $@ lal_ufm.cu @@ -729,12 +752,6 @@ $(OBJ_DIR)/lal_ufm.o: $(ALL_H) lal_ufm.h lal_ufm.cpp $(OBJ_DIR)/ufm_cubin.h $(OB $(OBJ_DIR)/lal_ufm_ext.o: $(ALL_H) lal_ufm.h lal_ufm_ext.cpp lal_base_atomic.h $(CUDR) -o $@ -c lal_ufm_ext.cpp -I$(OBJ_DIR) -$(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cubin.h $(OBJ_DIR)/lal_base_dpd.o - $(CUDR) -o $@ -c lal_dpd.cpp -I$(OBJ_DIR) - -$(OBJ_DIR)/lal_dpd_ext.o: $(ALL_H) lal_dpd.h lal_dpd_ext.cpp lal_base_dpd.h - $(CUDR) -o $@ -c lal_dpd_ext.cpp -I$(OBJ_DIR) - $(OBJ_DIR)/tersoff.cubin: lal_tersoff.cu lal_precision.h lal_tersoff_extra.h lal_preprocessor.h $(CUDA) --fatbin -DNV_KERNEL -o $@ lal_tersoff.cu diff --git a/lib/gpu/Opencl.makefile b/lib/gpu/Opencl.makefile index 1b1932858b..cbaa8f5370 100644 --- a/lib/gpu/Opencl.makefile +++ b/lib/gpu/Opencl.makefile @@ -58,7 +58,7 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_answer.o \ $(OBJ_DIR)/lal_soft.o $(OBJ_DIR)/lal_soft_ext.o \ $(OBJ_DIR)/lal_lj_coul_msm.o $(OBJ_DIR)/lal_lj_coul_msm_ext.o \ $(OBJ_DIR)/lal_lj_gromacs.o $(OBJ_DIR)/lal_lj_gromacs_ext.o \ - $(OBJ_DIR)/lal_dpd.o $(OBJ_DIR)/lal_dpd_ext.o \ + $(OBJ_DIR)/lal_dpd.o $(OBJ_DIR)/lal_dpd_ext.o $(OBJ_DIR)/lal_dpd_tstat_ext.o \ $(OBJ_DIR)/lal_tersoff.o $(OBJ_DIR)/lal_tersoff_ext.o \ $(OBJ_DIR)/lal_tersoff_zbl.o $(OBJ_DIR)/lal_tersoff_zbl_ext.o \ $(OBJ_DIR)/lal_tersoff_mod.o $(OBJ_DIR)/lal_tersoff_mod_ext.o \ @@ -534,6 +534,9 @@ $(OBJ_DIR)/lal_dpd.o: $(ALL_H) lal_dpd.h lal_dpd.cpp $(OBJ_DIR)/dpd_cl.h $(OBJ_ $(OBJ_DIR)/lal_dpd_ext.o: $(ALL_H) lal_dpd.h lal_dpd_ext.cpp lal_base_dpd.h $(OCL) -o $@ -c lal_dpd_ext.cpp -I$(OBJ_DIR) +$(OBJ_DIR)/lal_dpd_tstat_ext.o: $(ALL_H) lal_dpd.h lal_dpd_tstat_ext.cpp lal_base_dpd.h + $(OCL) -o $@ -c lal_dpd_tstat_ext.cpp -I$(OBJ_DIR) + $(OBJ_DIR)/tersoff_cl.h: lal_tersoff.cu lal_tersoff_extra.h $(PRE1_H) $(BSH) ./geryon/file_to_cstr.sh tersoff $(PRE1_H) lal_tersoff_extra.h lal_tersoff.cu $(OBJ_DIR)/tersoff_cl.h; diff --git a/lib/gpu/lal_dpd_ext.cpp b/lib/gpu/lal_dpd_ext.cpp index 33b4beddb0..d727a87319 100644 --- a/lib/gpu/lal_dpd_ext.cpp +++ b/lib/gpu/lal_dpd_ext.cpp @@ -29,7 +29,7 @@ static DPD DPDMF; // --------------------------------------------------------------------------- int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, - double *special_lj, bool tstat_only, const int inum, + double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen) { DPDMF.clear(); @@ -55,7 +55,7 @@ int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0, int init_ok=0; if (world_me==0) init_ok=DPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, special_lj, tstat_only, inum, nall, 300, + host_cut, special_lj, false, inum, nall, 300, maxspecial, cell_size, gpu_split, screen); DPDMF.device->world_barrier(); @@ -73,7 +73,7 @@ int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0, } if (gpu_rank==i && world_me!=0) init_ok=DPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, - host_cut, special_lj, tstat_only, inum, nall, 300, + host_cut, special_lj, false, inum, nall, 300, maxspecial, cell_size, gpu_split, screen); DPDMF.device->gpu_barrier(); diff --git a/lib/gpu/lal_dpd_tstat_ext.cpp b/lib/gpu/lal_dpd_tstat_ext.cpp new file mode 100644 index 0000000000..0e60e3fccc --- /dev/null +++ b/lib/gpu/lal_dpd_tstat_ext.cpp @@ -0,0 +1,133 @@ +/*************************************************************************** + dpd_stat_ext.cpp + ------------------- + Trung Dac Nguyen (Northwestern) + + Functions for LAMMPS access to dpd/tstat acceleration routines. + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : Sep 18, 2020 + email : ndactrung@gmail.com + ***************************************************************************/ + +#include +#include +#include + +#include "lal_dpd.h" + +using namespace std; +using namespace LAMMPS_AL; + +static DPD DPDTMF; + +// --------------------------------------------------------------------------- +// Allocate memory on host and device and copy constants to device +// --------------------------------------------------------------------------- +int dpd_tstat_gpu_init(const int ntypes, double **cutsq, double **host_a0, + double **host_gamma, double **host_sigma, double **host_cut, + double *special_lj, const int inum, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen) { + DPDTMF.clear(); + gpu_mode=DPDTMF.device->gpu_mode(); + double gpu_split=DPDTMF.device->particle_split(); + int first_gpu=DPDTMF.device->first_device(); + int last_gpu=DPDTMF.device->last_device(); + int world_me=DPDTMF.device->world_me(); + int gpu_rank=DPDTMF.device->gpu_rank(); + int procs_per_gpu=DPDTMF.device->procs_per_gpu(); + + DPDTMF.device->init_message(screen,"dpd/tstat",first_gpu,last_gpu); + + bool message=false; + if (DPDTMF.device->replica_me()==0 && screen) + message=true; + + if (message) { + fprintf(screen,"Initializing Device and compiling on process 0..."); + fflush(screen); + } + + int init_ok=0; + if (world_me==0) + init_ok=DPDTMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma, + host_cut, special_lj, true, inum, nall, 300, + maxspecial, cell_size, gpu_split, screen); + + DPDTMF.device->world_barrier(); + if (message) + fprintf(screen,"Done.\n"); + + for (int i=0; igpu_barrier(); + if (message) + fprintf(screen,"Done.\n"); + } + if (message) + fprintf(screen,"\n"); + + if (init_ok==0) + DPDTMF.estimate_gpu_overhead(); + return init_ok; +} + +void dpd_tstat_gpu_clear() { + DPDTMF.clear(); +} + +int ** dpd_tstat_gpu_compute_n(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, double *sublo, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, bool &success, + double **host_v, const double dtinvsqrt, + const int seed, const int timestep, + double *boxlo, double *prd) { + return DPDTMF.compute(ago, inum_full, nall, host_x, host_type, sublo, + subhi, tag, nspecial, special, eflag, vflag, eatom, + vatom, host_start, ilist, jnum, cpu_time, success, + host_v, dtinvsqrt, seed, timestep, boxlo, prd); +} + +void dpd_tstat_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success, tagint *tag, + double **host_v, const double dtinvsqrt, + const int seed, const int timestep, + const int nlocal, double *boxlo, double *prd) { + DPDTMF.compute(ago, inum_full, nall, host_x, host_type, ilist, numj, + firstneigh, eflag, vflag, eatom, vatom, host_start, cpu_time, success, + tag, host_v, dtinvsqrt, seed, timestep, nlocal, boxlo, prd); +} + +void dpd_tstat_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, + double **host_sigma, double **host_cut) +{ + DPDTMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut); +} + +double dpd_tstat_gpu_bytes() { + return DPDTMF.host_memory_usage(); +} + + diff --git a/lib/message/cslib/src/cslib.cpp b/lib/message/cslib/src/cslib.cpp index 20292329ac..0bc9648a09 100644 --- a/lib/message/cslib/src/cslib.cpp +++ b/lib/message/cslib/src/cslib.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- CSlib - Client/server library for code coupling - http://cslib.sandia.gov, Sandia National Laboratories + https://cslib.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright 2018 National Technology & Engineering Solutions of diff --git a/lib/message/cslib/src/cslib_wrap.cpp b/lib/message/cslib/src/cslib_wrap.cpp index cb132c2382..44f5047037 100644 --- a/lib/message/cslib/src/cslib_wrap.cpp +++ b/lib/message/cslib/src/cslib_wrap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- CSlib - Client/server library for code coupling - http://cslib.sandia.gov, Sandia National Laboratories + https://cslib.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright 2018 National Technology & Engineering Solutions of diff --git a/lib/message/cslib/src/msg.cpp b/lib/message/cslib/src/msg.cpp index dcd78fb739..bd48920176 100644 --- a/lib/message/cslib/src/msg.cpp +++ b/lib/message/cslib/src/msg.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- CSlib - Client/server library for code coupling - http://cslib.sandia.gov, Sandia National Laboratories + https://cslib.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright 2018 National Technology & Engineering Solutions of diff --git a/lib/message/cslib/src/msg_file.cpp b/lib/message/cslib/src/msg_file.cpp index 31cdfef544..83423e7223 100644 --- a/lib/message/cslib/src/msg_file.cpp +++ b/lib/message/cslib/src/msg_file.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- CSlib - Client/server library for code coupling - http://cslib.sandia.gov, Sandia National Laboratories + https://cslib.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright 2018 National Technology & Engineering Solutions of diff --git a/lib/message/cslib/src/msg_mpi_one.cpp b/lib/message/cslib/src/msg_mpi_one.cpp index c6fbd8732f..1837c06ce7 100644 --- a/lib/message/cslib/src/msg_mpi_one.cpp +++ b/lib/message/cslib/src/msg_mpi_one.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- CSlib - Client/server library for code coupling - http://cslib.sandia.gov, Sandia National Laboratories + https://cslib.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright 2018 National Technology & Engineering Solutions of diff --git a/lib/message/cslib/src/msg_mpi_two.cpp b/lib/message/cslib/src/msg_mpi_two.cpp index d365e20849..fefdb42ec9 100644 --- a/lib/message/cslib/src/msg_mpi_two.cpp +++ b/lib/message/cslib/src/msg_mpi_two.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- CSlib - Client/server library for code coupling - http://cslib.sandia.gov, Sandia National Laboratories + https://cslib.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright 2018 National Technology & Engineering Solutions of diff --git a/lib/message/cslib/src/msg_zmq.cpp b/lib/message/cslib/src/msg_zmq.cpp index 07920c6b5c..5e57548b69 100644 --- a/lib/message/cslib/src/msg_zmq.cpp +++ b/lib/message/cslib/src/msg_zmq.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- CSlib - Client/server library for code coupling - http://cslib.sandia.gov, Sandia National Laboratories + https://cslib.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright 2018 National Technology & Engineering Solutions of diff --git a/python/lammps.py b/python/lammps.py index 19883e266a..4be2f48b0d 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -1114,7 +1114,7 @@ class lammps(object): after the data is copied to a Python variable or list. The variable must be either an equal-style (or equivalent) variable or an atom-style variable. The variable type has to - provided as ``vartype`` parameter which may be two constants: + provided as ``vartype`` parameter which may be one of two constants: ``LMP_VAR_EQUAL`` or ``LMP_VAR_STRING``; it defaults to equal-style variables. The group parameter is only used for atom-style variables and @@ -1135,7 +1135,8 @@ class lammps(object): if vartype == LMP_VAR_EQUAL: self.lib.lammps_extract_variable.restype = POINTER(c_double) ptr = self.lib.lammps_extract_variable(self.lmp,name,group) - result = ptr[0] + if ptr: result = ptr[0] + else: return None self.lib.lammps_free(ptr) return result elif vartype == LMP_VAR_ATOM: @@ -1143,8 +1144,10 @@ class lammps(object): result = (c_double*nlocal)() self.lib.lammps_extract_variable.restype = POINTER(c_double) ptr = self.lib.lammps_extract_variable(self.lmp,name,group) - for i in range(nlocal): result[i] = ptr[i] - self.lib.lammps_free(ptr) + if ptr: + for i in range(nlocal): result[i] = ptr[i] + self.lib.lammps_free(ptr) + else: return None return result return None @@ -2149,8 +2152,9 @@ class Variable(object): class AtomList(object): """ - A dynamic list of atoms that returns either an Atom or Atom2D instance for - each atom. Instances are only allocated when accessed. + A dynamic list of atoms that returns either an :py:class:`Atom` or + :py:class:`Atom2D` instance for each atom. Instances are only allocated + when accessed. :ivar natoms: total number of atoms :ivar dimensions: number of dimensions in system @@ -2195,31 +2199,61 @@ class Atom(object): @property def id(self): + """ + Return the atom ID + + :type: int + """ return int(self._pylmp.eval("id[%d]" % self.index)) @property def type(self): + """ + Return the atom type + + :type: int + """ return int(self._pylmp.eval("type[%d]" % self.index)) @property def mol(self): + """ + Return the atom molecule index + + :type: int + """ return self._pylmp.eval("mol[%d]" % self.index) @property def mass(self): + """ + Return the atom mass + + :type: float + """ return self._pylmp.eval("mass[%d]" % self.index) @property def position(self): + """ + :getter: Return position of atom + :setter: Set position of atom + :type: tuple (float, float, float) + """ return (self._pylmp.eval("x[%d]" % self.index), self._pylmp.eval("y[%d]" % self.index), self._pylmp.eval("z[%d]" % self.index)) @position.setter def position(self, value): - self._pylmp.set("atom", self.index, "x", value[0]) - self._pylmp.set("atom", self.index, "y", value[1]) - self._pylmp.set("atom", self.index, "z", value[2]) + """ + :getter: Return velocity of atom + :setter: Set velocity of atom + :type: tuple (float, float, float) + """ + self._pylmp.set("atom", self.index, "x", value[0]) + self._pylmp.set("atom", self.index, "y", value[1]) + self._pylmp.set("atom", self.index, "z", value[2]) @property def velocity(self): @@ -2235,12 +2269,22 @@ class Atom(object): @property def force(self): + """ + Return the total force acting on the atom + + :type: tuple (float, float, float) + """ return (self._pylmp.eval("fx[%d]" % self.index), self._pylmp.eval("fy[%d]" % self.index), self._pylmp.eval("fz[%d]" % self.index)) @property def charge(self): + """ + Return the atom charge + + :type: float + """ return self._pylmp.eval("q[%d]" % self.index) # ------------------------------------------------------------------------- @@ -2249,6 +2293,9 @@ class Atom2D(Atom): """ A wrapper class then represents a single 2D atom inside of LAMMPS + Inherits all properties from the :py:class:`Atom` class, but returns 2D versions + of position, velocity, and force. + It provides access to properties of the atom and allows you to change some of them. """ def __init__(self, pylammps_instance, index): @@ -2256,6 +2303,11 @@ class Atom2D(Atom): @property def position(self): + """ + :getter: Return position of atom + :setter: Set position of atom + :type: tuple (float, float) + """ return (self._pylmp.eval("x[%d]" % self.index), self._pylmp.eval("y[%d]" % self.index)) @@ -2266,6 +2318,11 @@ class Atom2D(Atom): @property def velocity(self): + """ + :getter: Return velocity of atom + :setter: Set velocity of atom + :type: tuple (float, float) + """ return (self._pylmp.eval("vx[%d]" % self.index), self._pylmp.eval("vy[%d]" % self.index)) @@ -2276,6 +2333,11 @@ class Atom2D(Atom): @property def force(self): + """ + Return the total force acting on the atom + + :type: tuple (float, float) + """ return (self._pylmp.eval("fx[%d]" % self.index), self._pylmp.eval("fy[%d]" % self.index)) diff --git a/src/ASPHERE/compute_erotate_asphere.cpp b/src/ASPHERE/compute_erotate_asphere.cpp index 945b91fbbd..d7c38ae40a 100644 --- a/src/ASPHERE/compute_erotate_asphere.cpp +++ b/src/ASPHERE/compute_erotate_asphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp index 2242fba026..2fe2e9699c 100644 --- a/src/ASPHERE/compute_temp_asphere.cpp +++ b/src/ASPHERE/compute_temp_asphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nh_asphere.cpp b/src/ASPHERE/fix_nh_asphere.cpp index 2f8f11978e..e5ca89efb0 100644 --- a/src/ASPHERE/fix_nh_asphere.cpp +++ b/src/ASPHERE/fix_nh_asphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nph_asphere.cpp b/src/ASPHERE/fix_nph_asphere.cpp index 6d1727ce45..5231434a45 100644 --- a/src/ASPHERE/fix_nph_asphere.cpp +++ b/src/ASPHERE/fix_nph_asphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_npt_asphere.cpp b/src/ASPHERE/fix_npt_asphere.cpp index 064a20d55b..6492dfcde4 100644 --- a/src/ASPHERE/fix_npt_asphere.cpp +++ b/src/ASPHERE/fix_npt_asphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp index 93ccf008f4..95fb89d5c9 100644 --- a/src/ASPHERE/fix_nve_asphere.cpp +++ b/src/ASPHERE/fix_nve_asphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_asphere_noforce.cpp b/src/ASPHERE/fix_nve_asphere_noforce.cpp index 3a7d7e86e9..af4cd1312c 100644 --- a/src/ASPHERE/fix_nve_asphere_noforce.cpp +++ b/src/ASPHERE/fix_nve_asphere_noforce.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_line.cpp b/src/ASPHERE/fix_nve_line.cpp index 5e17cb355f..6b2e87b828 100644 --- a/src/ASPHERE/fix_nve_line.cpp +++ b/src/ASPHERE/fix_nve_line.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nve_tri.cpp b/src/ASPHERE/fix_nve_tri.cpp index 797fea1c5b..53532af020 100644 --- a/src/ASPHERE/fix_nve_tri.cpp +++ b/src/ASPHERE/fix_nve_tri.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/fix_nvt_asphere.cpp b/src/ASPHERE/fix_nvt_asphere.cpp index d439d947bf..903d88f97a 100644 --- a/src/ASPHERE/fix_nvt_asphere.cpp +++ b/src/ASPHERE/fix_nvt_asphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp index 3878f7e4de..dc1fdbed7d 100644 --- a/src/ASPHERE/pair_gayberne.cpp +++ b/src/ASPHERE/pair_gayberne.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp index 7e6979f0a5..876ee88141 100644 --- a/src/ASPHERE/pair_line_lj.cpp +++ b/src/ASPHERE/pair_line_lj.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp index c234ce27bf..870b446601 100644 --- a/src/ASPHERE/pair_resquared.cpp +++ b/src/ASPHERE/pair_resquared.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp index 5f62d211db..6e3abb6387 100644 --- a/src/ASPHERE/pair_tri_lj.cpp +++ b/src/ASPHERE/pair_tri_lj.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp index bfbb004ad5..cd1ad51b0d 100644 --- a/src/BODY/body_nparticle.cpp +++ b/src/BODY/body_nparticle.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/body_rounded_polygon.cpp b/src/BODY/body_rounded_polygon.cpp index 0787708a9d..bf72aec10f 100644 --- a/src/BODY/body_rounded_polygon.cpp +++ b/src/BODY/body_rounded_polygon.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/body_rounded_polyhedron.cpp b/src/BODY/body_rounded_polyhedron.cpp index 1a4359f39a..1d07c1362c 100644 --- a/src/BODY/body_rounded_polyhedron.cpp +++ b/src/BODY/body_rounded_polyhedron.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp index 6443f95325..62d079b322 100644 --- a/src/BODY/compute_body_local.cpp +++ b/src/BODY/compute_body_local.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp index 210bb07417..730a857aec 100644 --- a/src/BODY/compute_temp_body.cpp +++ b/src/BODY/compute_temp_body.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nh_body.cpp b/src/BODY/fix_nh_body.cpp index b9a0c81e15..e63e276060 100644 --- a/src/BODY/fix_nh_body.cpp +++ b/src/BODY/fix_nh_body.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nph_body.cpp b/src/BODY/fix_nph_body.cpp index f198919ad8..1ebde47de6 100644 --- a/src/BODY/fix_nph_body.cpp +++ b/src/BODY/fix_nph_body.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_npt_body.cpp b/src/BODY/fix_npt_body.cpp index 23194bc8ca..adc5cd4587 100644 --- a/src/BODY/fix_npt_body.cpp +++ b/src/BODY/fix_npt_body.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nve_body.cpp b/src/BODY/fix_nve_body.cpp index 185e397540..68dccfac2c 100644 --- a/src/BODY/fix_nve_body.cpp +++ b/src/BODY/fix_nve_body.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_nvt_body.cpp b/src/BODY/fix_nvt_body.cpp index 3cab4416b0..a3884f330a 100644 --- a/src/BODY/fix_nvt_body.cpp +++ b/src/BODY/fix_nvt_body.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp index 2e69f70af7..a43af733ed 100644 --- a/src/BODY/fix_wall_body_polygon.cpp +++ b/src/BODY/fix_wall_body_polygon.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp index 472fe5fb21..8c9ea7a1fe 100644 --- a/src/BODY/fix_wall_body_polyhedron.cpp +++ b/src/BODY/fix_wall_body_polyhedron.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp index 92ae392cd7..3ec0e4bbe6 100644 --- a/src/BODY/pair_body_nparticle.cpp +++ b/src/BODY/pair_body_nparticle.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp index b7fa88b740..6b18c603d9 100644 --- a/src/BODY/pair_body_rounded_polygon.cpp +++ b/src/BODY/pair_body_rounded_polygon.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp index a3cffef9cc..1d531303f9 100644 --- a/src/BODY/pair_body_rounded_polyhedron.cpp +++ b/src/BODY/pair_body_rounded_polyhedron.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp index 616d191d1c..65d7511bf0 100644 --- a/src/CLASS2/angle_class2.cpp +++ b/src/CLASS2/angle_class2.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp index 8a84717228..ecebe10fcd 100644 --- a/src/CLASS2/bond_class2.cpp +++ b/src/CLASS2/bond_class2.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp index 5a0300359d..30d46f9ee6 100644 --- a/src/CLASS2/dihedral_class2.cpp +++ b/src/CLASS2/dihedral_class2.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp index 801c21c3b4..53618e9f7b 100644 --- a/src/CLASS2/improper_class2.cpp +++ b/src/CLASS2/improper_class2.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index fdfaf158ef..79e0c02fd7 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index df0019c251..c27dd0aee3 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index 68a5bd2171..8b4a6bd732 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/fix_wall_colloid.cpp b/src/COLLOID/fix_wall_colloid.cpp index ef5bfb72e1..665c34fe50 100644 --- a/src/COLLOID/fix_wall_colloid.cpp +++ b/src/COLLOID/fix_wall_colloid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp index 9ec25eeccd..ea23478805 100644 --- a/src/COLLOID/pair_brownian.cpp +++ b/src/COLLOID/pair_brownian.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp index c71c0aa3ef..e25ef37f04 100644 --- a/src/COLLOID/pair_brownian_poly.cpp +++ b/src/COLLOID/pair_brownian_poly.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp index 3ac4d8f2b1..73d1302694 100644 --- a/src/COLLOID/pair_colloid.cpp +++ b/src/COLLOID/pair_colloid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp index 4e0bf33442..d813b794f1 100644 --- a/src/COLLOID/pair_lubricate.cpp +++ b/src/COLLOID/pair_lubricate.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp index b3420154fb..3974b12b56 100644 --- a/src/COLLOID/pair_lubricateU.cpp +++ b/src/COLLOID/pair_lubricateU.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp index 501977187b..6b44c4e077 100644 --- a/src/COLLOID/pair_lubricateU_poly.cpp +++ b/src/COLLOID/pair_lubricateU_poly.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp index 244b37457b..b35411ab4b 100644 --- a/src/COLLOID/pair_lubricate_poly.cpp +++ b/src/COLLOID/pair_lubricate_poly.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COLLOID/pair_yukawa_colloid.cpp b/src/COLLOID/pair_yukawa_colloid.cpp index 1866fa60b5..36074a1a21 100644 --- a/src/COLLOID/pair_yukawa_colloid.cpp +++ b/src/COLLOID/pair_yukawa_colloid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_atom_gz.cpp b/src/COMPRESS/dump_atom_gz.cpp index 9cc1439e66..946ea57bfd 100644 --- a/src/COMPRESS/dump_atom_gz.cpp +++ b/src/COMPRESS/dump_atom_gz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_atom_zstd.cpp b/src/COMPRESS/dump_atom_zstd.cpp index 1ea21292e8..3313b8d78d 100644 --- a/src/COMPRESS/dump_atom_zstd.cpp +++ b/src/COMPRESS/dump_atom_zstd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_cfg_gz.cpp b/src/COMPRESS/dump_cfg_gz.cpp index b6a94e587d..e50e13ff4e 100644 --- a/src/COMPRESS/dump_cfg_gz.cpp +++ b/src/COMPRESS/dump_cfg_gz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_cfg_zstd.cpp b/src/COMPRESS/dump_cfg_zstd.cpp index 3f2ae5425b..ff8b7c395a 100644 --- a/src/COMPRESS/dump_cfg_zstd.cpp +++ b/src/COMPRESS/dump_cfg_zstd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_custom_gz.cpp b/src/COMPRESS/dump_custom_gz.cpp index af37ff0a1d..e36dea7d21 100644 --- a/src/COMPRESS/dump_custom_gz.cpp +++ b/src/COMPRESS/dump_custom_gz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_custom_zstd.cpp b/src/COMPRESS/dump_custom_zstd.cpp index 0925652455..8937ce04c9 100644 --- a/src/COMPRESS/dump_custom_zstd.cpp +++ b/src/COMPRESS/dump_custom_zstd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_local_gz.cpp b/src/COMPRESS/dump_local_gz.cpp index fc7b534727..17eecc95fd 100644 --- a/src/COMPRESS/dump_local_gz.cpp +++ b/src/COMPRESS/dump_local_gz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_local_zstd.cpp b/src/COMPRESS/dump_local_zstd.cpp index 9c7c2fed34..8a7a8cf19b 100644 --- a/src/COMPRESS/dump_local_zstd.cpp +++ b/src/COMPRESS/dump_local_zstd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_xyz_gz.cpp b/src/COMPRESS/dump_xyz_gz.cpp index 24b4a7a070..c84c83b9cb 100644 --- a/src/COMPRESS/dump_xyz_gz.cpp +++ b/src/COMPRESS/dump_xyz_gz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/dump_xyz_zstd.cpp b/src/COMPRESS/dump_xyz_zstd.cpp index 5e871d7d87..0cc65a03b8 100644 --- a/src/COMPRESS/dump_xyz_zstd.cpp +++ b/src/COMPRESS/dump_xyz_zstd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/COMPRESS/zstd_file_writer.cpp b/src/COMPRESS/zstd_file_writer.cpp index 68ac1217f5..e99dbf0181 100644 --- a/src/COMPRESS/zstd_file_writer.cpp +++ b/src/COMPRESS/zstd_file_writer.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp index 06754003f6..92a9fd04e7 100644 --- a/src/CORESHELL/compute_temp_cs.cpp +++ b/src/CORESHELL/compute_temp_cs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_born_coul_dsf_cs.cpp b/src/CORESHELL/pair_born_coul_dsf_cs.cpp index 9440bca109..b311276724 100644 --- a/src/CORESHELL/pair_born_coul_dsf_cs.cpp +++ b/src/CORESHELL/pair_born_coul_dsf_cs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_born_coul_long_cs.cpp b/src/CORESHELL/pair_born_coul_long_cs.cpp index 58f58db1bf..8d98cef09d 100644 --- a/src/CORESHELL/pair_born_coul_long_cs.cpp +++ b/src/CORESHELL/pair_born_coul_long_cs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_born_coul_wolf_cs.cpp b/src/CORESHELL/pair_born_coul_wolf_cs.cpp index 870a776a22..38a972d0ff 100644 --- a/src/CORESHELL/pair_born_coul_wolf_cs.cpp +++ b/src/CORESHELL/pair_born_coul_wolf_cs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -153,8 +153,3 @@ void PairBornCoulWolfCS::compute(int eflag, int vflag) if (vflag_fdotr) virial_fdotr_compute(); } -/* -Using erfc and expmsq provided by math_special.h - -See: http://lammps.sandia.gov/threads/msg61934.html -*/ diff --git a/src/CORESHELL/pair_buck_coul_long_cs.cpp b/src/CORESHELL/pair_buck_coul_long_cs.cpp index f8a00a3489..f40c807510 100644 --- a/src/CORESHELL/pair_buck_coul_long_cs.cpp +++ b/src/CORESHELL/pair_buck_coul_long_cs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_coul_long_cs.cpp b/src/CORESHELL/pair_coul_long_cs.cpp index 6a2117149f..d6917cbb78 100644 --- a/src/CORESHELL/pair_coul_long_cs.cpp +++ b/src/CORESHELL/pair_coul_long_cs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_coul_wolf_cs.cpp b/src/CORESHELL/pair_coul_wolf_cs.cpp index 997a202e00..0cf19ac331 100644 --- a/src/CORESHELL/pair_coul_wolf_cs.cpp +++ b/src/CORESHELL/pair_coul_wolf_cs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -128,8 +128,3 @@ void PairCoulWolfCS::compute(int eflag, int vflag) if (vflag_fdotr) virial_fdotr_compute(); } -/* NOTES -Using erfc and expmsq provided by math_special.h - -See: http://lammps.sandia.gov/threads/msg61934.html -*/ diff --git a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp index 81336e6810..3db604c328 100644 --- a/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_class2_coul_long_cs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp index 89523032a0..fe2d30e1ac 100644 --- a/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp +++ b/src/CORESHELL/pair_lj_cut_coul_long_cs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index 10aaff0ab2..d4eb345537 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp index d7f3201805..d19c1d22b3 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp index e6fe0e8dca..09f319f553 100644 --- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp index 33ee57b83d..4d5f6baaeb 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.cpp +++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index 7928d16e67..5774d1ea50 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp index 86467f49c0..38cc593076 100644 --- a/src/GPU/pair_beck_gpu.cpp +++ b/src/GPU/pair_beck_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index dbcb3bcf3f..b65b662496 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index 3a6808d43c..0a359f66cc 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index cf54b72cf5..7aba6e059b 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index e9aa951236..ee6fcf3cea 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index 5a5a6d2a36..84ed4cfc04 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index de9f0d1eba..036bc0d7a8 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index aa25fb4cbb..3916e5634e 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index 1f7abc06bc..54c579bf72 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index 0ced57d285..2e35486993 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index 34a76c1dff..1e45aebf7b 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index 40fb359484..f23b5acde3 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index 8c05d14aef..0bcffb5d2c 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index 3eb678fc79..ef404d7a13 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index 7eb5029558..1118a012d0 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index d41be6d8c2..59c0fa031f 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -43,7 +43,7 @@ using namespace LAMMPS_NS; int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, - double *special_lj, bool tstat_only, const int inum, + double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); void dpd_gpu_clear(); @@ -309,7 +309,7 @@ void PairDPDGPU::init_style() if (atom->molecular) maxspecial=atom->maxspecial; int success = dpd_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma, - cut, force->special_lj, false, atom->nlocal, + cut, force->special_lj, atom->nlocal, atom->nlocal+atom->nghost, 300, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index 33d7178faa..8bf98cc8ed 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -41,13 +41,13 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition -int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0, +int dpd_tstat_gpu_init(const int ntypes, double **cutsq, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut, - double *special_lj, bool tstat_only, const int inum, + double *special_lj, const int inum, const int nall, const int max_nbors, const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen); -void dpd_gpu_clear(); -int ** dpd_gpu_compute_n(const int ago, const int inum_full, const int nall, +void dpd_tstat_gpu_clear(); +int ** dpd_tstat_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, @@ -56,7 +56,7 @@ int ** dpd_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_v, const double dtinvsqrt, const int seed, const int timestep, double *boxlo, double *prd); -void dpd_gpu_compute(const int ago, const int inum_full, const int nall, +void dpd_tstat_gpu_compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, @@ -64,9 +64,9 @@ void dpd_gpu_compute(const int ago, const int inum_full, const int nall, double **host_v, const double dtinvsqrt, const int seed, const int timestep, const int nlocal, double *boxlo, double *prd); -void dpd_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, +void dpd_tstat_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma, double **host_sigma, double **host_cut); -double dpd_gpu_bytes(); +double dpd_tstat_gpu_bytes(); #define EPSILON 1.0e-10 @@ -223,7 +223,7 @@ PairDPDTstatGPU::PairDPDTstatGPU(LAMMPS *lmp) : PairDPDTstat(lmp), PairDPDTstatGPU::~PairDPDTstatGPU() { - dpd_gpu_clear(); + dpd_tstat_gpu_clear(); } /* ---------------------------------------------------------------------- */ @@ -243,7 +243,7 @@ void PairDPDTstatGPU::compute(int eflag, int vflag) for (int j = i; j <= atom->ntypes; j++) sigma[i][j] = sigma[j][i] = sqrt(2.0*boltz*temperature*gamma[i][j]); - dpd_gpu_update_coeff(atom->ntypes+1, a0, gamma, sigma, cut); + dpd_tstat_gpu_update_coeff(atom->ntypes+1, a0, gamma, sigma, cut); } int nall = atom->nlocal + atom->nghost; @@ -266,7 +266,7 @@ void PairDPDTstatGPU::compute(int eflag, int vflag) domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi); } inum = atom->nlocal; - firstneigh = dpd_gpu_compute_n(neighbor->ago, inum, nall, atom->x, + firstneigh = dpd_tstat_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag, atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom, @@ -279,7 +279,7 @@ void PairDPDTstatGPU::compute(int eflag, int vflag) ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - dpd_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, + dpd_tstat_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->tag, atom->v, dtinvsqrt, seed, @@ -325,8 +325,8 @@ void PairDPDTstatGPU::init_style() int maxspecial=0; if (atom->molecular) maxspecial=atom->maxspecial; - int success = dpd_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma, - cut, force->special_lj, true, atom->nlocal, + int success = dpd_tstat_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma, + cut, force->special_lj, atom->nlocal, atom->nlocal+atom->nghost, 300, maxspecial, cell_size, gpu_mode, screen); GPU_EXTRA::check_flag(success,error,world); @@ -343,7 +343,7 @@ void PairDPDTstatGPU::init_style() double PairDPDTstatGPU::memory_usage() { double bytes = Pair::memory_usage(); - return bytes + dpd_gpu_bytes(); + return bytes + dpd_tstat_gpu_bytes(); } /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index dabf4c6f57..7da95cdc11 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index e2d2dc6bdf..d613069a9a 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index d8058f11ae..abd721a327 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index 51d4851dc5..89b79f11f2 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index 58414f4e30..19a4c77032 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index e4d20e23ad..e15a78fb91 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index 9210188539..b89e4d4574 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 264ada0fd3..50183196f8 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index fbd6aea08c..55fdc2d43d 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index 28e74d8f39..a669d52a19 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index 48770d2713..e4823a3ea4 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index 45c3cc82a0..1f7ae9af01 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index 784c0e379d..6c25412ae8 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 135a2a7dd9..50776de795 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index f8f4af5dee..33ba418533 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index ac053037d8..ae93cd9010 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index 896a0b9d4d..8e7d5baddc 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index 3fc727a4f7..2b2773b920 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 3876820358..3e852513b2 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index 86ff980c7e..533f9d9070 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index bdfa30b965..d3745dce56 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index 6d6abdb40d..1bffbcd0b9 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp index d04a490caf..a3ba87c82e 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp index 2016d1db2c..baf341c25a 100644 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ b/src/GPU/pair_lj_sdk_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index e6834298f3..6f0ebc58b7 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index 70e8752918..e9e6eedde8 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index a256f500ce..75ca5627ba 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index 4ce9730e0c..b6c212da6f 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index 49c27f515d..c9eb55157a 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index 54312e4115..3d851121e0 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index 20d21615a9..e3cb740e0e 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp index b76bf99d5d..8758150956 100644 --- a/src/GPU/pair_tersoff_gpu.cpp +++ b/src/GPU/pair_tersoff_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp index 57e13bb299..71734c1c09 100644 --- a/src/GPU/pair_tersoff_mod_gpu.cpp +++ b/src/GPU/pair_tersoff_mod_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp index 5facd86254..e662159fa8 100644 --- a/src/GPU/pair_tersoff_zbl_gpu.cpp +++ b/src/GPU/pair_tersoff_zbl_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index f462e579c5..87354acda9 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp index 99a763bfbc..6a7ea52a54 100644 --- a/src/GPU/pair_vashishta_gpu.cpp +++ b/src/GPU/pair_vashishta_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 3c7b2f5ba7..8da3b48dd5 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index 8147609f45..8c133b068e 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index 0472d9b7c1..eda0c26614 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index a2e3e3ab98..4487cb1c9b 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_freeze.cpp b/src/GRANULAR/fix_freeze.cpp index dd68aa032f..a343683b03 100644 --- a/src/GRANULAR/fix_freeze.cpp +++ b/src/GRANULAR/fix_freeze.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index d6b6372aaa..9ecde81f53 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp index cf05db82ce..7218149d08 100644 --- a/src/GRANULAR/fix_wall_gran.cpp +++ b/src/GRANULAR/fix_wall_gran.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp index d795d1bc37..d4199c2023 100644 --- a/src/GRANULAR/fix_wall_gran_region.cpp +++ b/src/GRANULAR/fix_wall_gran_region.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp index 89230f26bf..e7193140b9 100644 --- a/src/GRANULAR/pair_gran_hertz_history.cpp +++ b/src/GRANULAR/pair_gran_hertz_history.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp index d4be320554..3875d12a0f 100644 --- a/src/GRANULAR/pair_gran_hooke.cpp +++ b/src/GRANULAR/pair_gran_hooke.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp index b296f84657..9d775c7f5b 100644 --- a/src/GRANULAR/pair_gran_hooke_history.cpp +++ b/src/GRANULAR/pair_gran_hooke_history.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp index 5edc656a67..270234821c 100644 --- a/src/GRANULAR/pair_granular.cpp +++ b/src/GRANULAR/pair_granular.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp index 5428b75093..3b26719a51 100644 --- a/src/KIM/fix_store_kim.cpp +++ b/src/KIM/fix_store_kim.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index 5cd8f6a69f..605d5cd7ee 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index c5ae2ec380..7eb0289207 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -185,6 +185,9 @@ void KimInteractions::do_setup(int narg, char **arg) KIM_SimulatorModel_GetSimulatorFieldMetadata( simulatorModel,i,&sim_lines,&sim_field); if (0 == strcmp(sim_field,"model-defn")) { + if (domain->periodicity[0]&&domain->periodicity[1]&&domain->periodicity[2]) input->one("variable kim_periodic equal 1"); + else if (domain->periodicity[0]&&domain->periodicity[1]&&!domain->periodicity[2]) input->one("variable kim_periodic equal 2"); + else input->one("variable kim_periodic equal 0"); sim_model_idx = i; for (int j=0; j < sim_lines; ++j) { KIM_SimulatorModel_GetSimulatorFieldLine( @@ -276,7 +279,6 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - ptr = line; nocomment = line[0] != '#'; if(nocomment) { @@ -286,7 +288,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con for (int ib = ia; ib < atom->ntypes; ++ib) if (((species[ia] == words[0]) && (species[ib] == words[1])) || ((species[ib] == words[0]) && (species[ia] == words[1]))) - input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1,words[2])); + input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1,fmt::join(words.begin()+2,words.end()," "))); } } else if (key == "charge") { for (int ia = 0; ia < atom->ntypes; ++ia) diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index 121f167ab6..900e13e09c 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp index 4a381fb8da..88fa16e60a 100644 --- a/src/KIM/kim_property.cpp +++ b/src/KIM/kim_property.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index 1fb003546f..0b0d5e97ad 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/kim_units.cpp b/src/KIM/kim_units.cpp index 77dbad6f1d..b51d19bb99 100644 --- a/src/KIM/kim_units.cpp +++ b/src/KIM/kim_units.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 30b5e6cbb2..9f9f2c83a9 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp index 59ccac92ce..6451b8c393 100644 --- a/src/KOKKOS/angle_charmm_kokkos.cpp +++ b/src/KOKKOS/angle_charmm_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp index bfa0f81a1d..d4866201e7 100644 --- a/src/KOKKOS/angle_class2_kokkos.cpp +++ b/src/KOKKOS/angle_class2_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_cosine_kokkos.cpp b/src/KOKKOS/angle_cosine_kokkos.cpp index cf93bfbde5..6dbba1f86e 100644 --- a/src/KOKKOS/angle_cosine_kokkos.cpp +++ b/src/KOKKOS/angle_cosine_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp index 3a8878d222..42d42dd6ca 100644 --- a/src/KOKKOS/angle_harmonic_kokkos.cpp +++ b/src/KOKKOS/angle_harmonic_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index a587494d09..0b50f2d3d8 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp index 150cd93dea..827929f1a4 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.cpp +++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp index 8b7d358791..b25cefae34 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp +++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp index ddf59a4fd7..8908ad9b29 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.cpp +++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp index 88bcccdbc9..6dd3880c20 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.cpp +++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 463f4d6897..cd4bb76d05 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp index b4bf77b4bf..032b36ff4a 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.cpp +++ b/src/KOKKOS/atom_vec_full_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index 1b90d34271..581c643a75 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_kokkos.cpp b/src/KOKKOS/atom_vec_kokkos.cpp index f2dca9bebc..e6caa59859 100644 --- a/src/KOKKOS/atom_vec_kokkos.cpp +++ b/src/KOKKOS/atom_vec_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp index d70d427257..f54005e87a 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp +++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index c3cec6faee..f5973c9ab9 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp index 07712df203..aca385423e 100644 --- a/src/KOKKOS/bond_class2_kokkos.cpp +++ b/src/KOKKOS/bond_class2_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp index 1ee82476b2..9be33324de 100644 --- a/src/KOKKOS/bond_fene_kokkos.cpp +++ b/src/KOKKOS/bond_fene_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp index 20b8778463..ccbafd28c6 100644 --- a/src/KOKKOS/bond_harmonic_kokkos.cpp +++ b/src/KOKKOS/bond_harmonic_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index b9f3864981..c2bb27a681 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -394,6 +394,7 @@ void CommKokkos::forward_comm_pair_device(Pair *pair) { int iswap,n; MPI_Request request; + DAT::tdual_xfloat_1d k_buf_tmp; int nsize = pair->comm_forward; KokkosBase* pairKKBase = dynamic_cast(pair); @@ -441,11 +442,12 @@ void CommKokkos::forward_comm_pair_device(Pair *pair) k_buf_recv_pair.modify(); k_buf_recv_pair.sync(); } - } else k_buf_recv_pair = k_buf_send_pair; + k_buf_tmp = k_buf_recv_pair; + } else k_buf_tmp = k_buf_send_pair; // unpack buffer - pairKKBase->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv_pair); + pairKKBase->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_tmp); DeviceType().fence(); } } diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp index 88d3d1ac8c..e62b839bd7 100644 --- a/src/KOKKOS/comm_tiled_kokkos.cpp +++ b/src/KOKKOS/comm_tiled_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/compute_coord_atom_kokkos.cpp b/src/KOKKOS/compute_coord_atom_kokkos.cpp index c1f9324942..a8fe6562d9 100644 --- a/src/KOKKOS/compute_coord_atom_kokkos.cpp +++ b/src/KOKKOS/compute_coord_atom_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp index 6e35dfd94f..1323e589d3 100644 --- a/src/KOKKOS/compute_orientorder_atom_kokkos.cpp +++ b/src/KOKKOS/compute_orientorder_atom_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp index 5e60d62be1..e85ae631a4 100644 --- a/src/KOKKOS/compute_temp_kokkos.cpp +++ b/src/KOKKOS/compute_temp_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index 88b5e1344d..86539bc090 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp index 156a13c2ec..4848b86756 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.cpp +++ b/src/KOKKOS/dihedral_class2_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_harmonic_kokkos.cpp b/src/KOKKOS/dihedral_harmonic_kokkos.cpp index d4855b10c1..2681e84e94 100644 --- a/src/KOKKOS/dihedral_harmonic_kokkos.cpp +++ b/src/KOKKOS/dihedral_harmonic_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp index 42874936f9..01c7f89e0c 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.cpp +++ b/src/KOKKOS/dihedral_opls_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp index cb4eaddfec..e124d98f7e 100644 --- a/src/KOKKOS/domain_kokkos.cpp +++ b/src/KOKKOS/domain_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index d7f556cf87..02f55e11fa 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp index 87d860b5ae..35e432999b 100644 --- a/src/KOKKOS/fix_deform_kokkos.cpp +++ b/src/KOKKOS/fix_deform_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp index 6549430131..6536bd1597 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp index 62892d5b3d..2294c24b11 100644 --- a/src/KOKKOS/fix_enforce2d_kokkos.cpp +++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 616351129a..2bf2812e0b 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_freeze_kokkos.cpp b/src/KOKKOS/fix_freeze_kokkos.cpp index 726850f807..4104bdc38c 100644 --- a/src/KOKKOS/fix_freeze_kokkos.cpp +++ b/src/KOKKOS/fix_freeze_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_gravity_kokkos.cpp b/src/KOKKOS/fix_gravity_kokkos.cpp index 7d413a1d57..a13be32187 100644 --- a/src/KOKKOS/fix_gravity_kokkos.cpp +++ b/src/KOKKOS/fix_gravity_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp index 0e3d8c360a..b5973e25a0 100644 --- a/src/KOKKOS/fix_langevin_kokkos.cpp +++ b/src/KOKKOS/fix_langevin_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_minimize_kokkos.cpp b/src/KOKKOS/fix_minimize_kokkos.cpp index f123a663d2..11b70741d0 100644 --- a/src/KOKKOS/fix_minimize_kokkos.cpp +++ b/src/KOKKOS/fix_minimize_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_momentum_kokkos.cpp b/src/KOKKOS/fix_momentum_kokkos.cpp index be486bf752..7cd97c2f59 100644 --- a/src/KOKKOS/fix_momentum_kokkos.cpp +++ b/src/KOKKOS/fix_momentum_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_neigh_history_kokkos.cpp b/src/KOKKOS/fix_neigh_history_kokkos.cpp index 56a37c8d1b..bb12194af6 100644 --- a/src/KOKKOS/fix_neigh_history_kokkos.cpp +++ b/src/KOKKOS/fix_neigh_history_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index a2985502bb..7228daa4b6 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nph_kokkos.cpp b/src/KOKKOS/fix_nph_kokkos.cpp index 7efcb150bd..71639083d9 100644 --- a/src/KOKKOS/fix_nph_kokkos.cpp +++ b/src/KOKKOS/fix_nph_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_npt_kokkos.cpp b/src/KOKKOS/fix_npt_kokkos.cpp index 5b73eee4d7..55c1d9d33f 100644 --- a/src/KOKKOS/fix_npt_kokkos.cpp +++ b/src/KOKKOS/fix_npt_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp index fe6aeaccff..3dbff9a7b6 100644 --- a/src/KOKKOS/fix_nve_kokkos.cpp +++ b/src/KOKKOS/fix_nve_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nve_sphere_kokkos.cpp b/src/KOKKOS/fix_nve_sphere_kokkos.cpp index f292f30d3f..d52ae9b95f 100644 --- a/src/KOKKOS/fix_nve_sphere_kokkos.cpp +++ b/src/KOKKOS/fix_nve_sphere_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp index 6e69582617..25984726b7 100644 --- a/src/KOKKOS/fix_nvt_kokkos.cpp +++ b/src/KOKKOS/fix_nvt_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp index 185e7445b2..739a0080bf 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.cpp +++ b/src/KOKKOS/fix_property_atom_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index 0f4ab850ae..bf047e7769 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp index faa5a98315..e493884a69 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxc_species_kokkos.cpp index 4674389ed4..0a225a641d 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp +++ b/src/KOKKOS/fix_reaxc_species_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 1ba227d539..81ac590471 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp index 00d717c915..81de089960 100644 --- a/src/KOKKOS/fix_setforce_kokkos.cpp +++ b/src/KOKKOS/fix_setforce_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 1779ebc855..564c405894 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp index 4acf16c15b..29baa3a813 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.cpp +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp index 046c97c12b..f910086c49 100644 --- a/src/KOKKOS/fix_wall_reflect_kokkos.cpp +++ b/src/KOKKOS/fix_wall_reflect_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/gridcomm_kokkos.cpp index dfca97c13e..23dded2edc 100644 --- a/src/KOKKOS/gridcomm_kokkos.cpp +++ b/src/KOKKOS/gridcomm_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp index 320caecc83..f0b27afb3f 100644 --- a/src/KOKKOS/improper_class2_kokkos.cpp +++ b/src/KOKKOS/improper_class2_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp index 124e56120b..444088c156 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.cpp +++ b/src/KOKKOS/improper_harmonic_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kissfft_kokkos.cpp b/src/KOKKOS/kissfft_kokkos.cpp index ac8b1ef9cc..35c25311ef 100644 --- a/src/KOKKOS/kissfft_kokkos.cpp +++ b/src/KOKKOS/kissfft_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index 85365f8017..fe72981d50 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/math_special_kokkos.cpp b/src/KOKKOS/math_special_kokkos.cpp index f5fc725347..59da5273f9 100644 --- a/src/KOKKOS/math_special_kokkos.cpp +++ b/src/KOKKOS/math_special_kokkos.cpp @@ -44,7 +44,7 @@ using namespace LAMMPS_NS; * Joachim Wuttke, Forschungszentrum Jülich, 2013, package maintainer * * Website: - * http://apps.jcns.fz-juelich.de/libcerf + * https://jugit.fz-juelich.de/mlz/libcerf * * Revision history: * ../CHANGELOG diff --git a/src/KOKKOS/min_cg_kokkos.cpp b/src/KOKKOS/min_cg_kokkos.cpp index 23954705ef..f285fea4a3 100644 --- a/src/KOKKOS/min_cg_kokkos.cpp +++ b/src/KOKKOS/min_cg_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -67,6 +67,8 @@ int MinCGKokkos::iterate(int maxiter) l_g[i] = l_fvec[i]; }); } + if (nextra_global) + for (int i = 0; i < nextra_global; i++) hextra[i] = gextra[i] = fextra[i]; gg = fnorm_sqr(); @@ -111,6 +113,11 @@ int MinCGKokkos::iterate(int maxiter) dot[0] = sdot.d0; dot[1] = sdot.d1; MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) + for (int i = 0; i < nextra_global; i++) { + dotall[0] += fextra[i]*fextra[i]; + dotall[1] += fextra[i]*gextra[i]; + } fdotf = 0.0; if (update->ftol > 0.0) { @@ -142,6 +149,11 @@ int MinCGKokkos::iterate(int maxiter) l_h[i] = l_g[i] + beta*l_h[i]; }); } + if (nextra_global) + for (int i = 0; i < nextra_global; i++) { + gextra[i] = fextra[i]; + hextra[i] = gextra[i] + beta*hextra[i]; + } // reinitialize CG if new search direction h is not downhill @@ -159,6 +171,9 @@ int MinCGKokkos::iterate(int maxiter) } dot[0] = dot_0; MPI_Allreduce(dot,dotall,1,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) + for (int i = 0; i < nextra_global; i++) + dotall[0] += gextra[i]*hextra[i]; if (dotall[0] <= 0.0) { // local variables for lambda capture @@ -169,6 +184,8 @@ int MinCGKokkos::iterate(int maxiter) Kokkos::parallel_for(nvec, LAMMPS_LAMBDA(const int& i) { l_h[i] = l_g[i]; }); + if (nextra_global) + for (int i = 0; i < nextra_global; i++) hextra[i] = gextra[i]; } // output for thermo, dump, restart files diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index 759b00976f..1fcf1a3c48 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -75,12 +75,11 @@ void MinKokkos::init() void MinKokkos::setup(int flag) { if (comm->me == 0 && screen) { - fprintf(screen,"Setting up %s style minimization ...\n", - update->minimize_style); + fmt::print(screen,"Setting up {} style minimization ...\n", + update->minimize_style); if (flag) { - fprintf(screen," Unit style : %s\n", update->unit_style); - fprintf(screen," Current step : " BIGINT_FORMAT "\n", - update->ntimestep); + fmt::print(screen," Unit style : {}\n", update->unit_style); + fmt::print(screen," Current step : {}\n", update->ntimestep); timer->print_timeout(screen); } } @@ -115,7 +114,7 @@ void MinKokkos::setup(int flag) bigint ndofme = 3 * static_cast(atom->nlocal); for (int m = 0; m < nextra_atom; m++) - ndofme += extra_peratom[m]*atom->nlocal; + ndofme += extra_peratom[m]*static_cast(atom->nlocal); MPI_Allreduce(&ndofme,&ndoftotal,1,MPI_LMP_BIGINT,MPI_SUM,world); ndoftotal += nextra_global; @@ -174,7 +173,6 @@ void MinKokkos::setup(int flag) atomKK->sync(force->pair->execution_space,force->pair->datamask_read); force->pair->compute(eflag,vflag); atomKK->modified(force->pair->execution_space,force->pair->datamask_modify); - timer->stamp(Timer::PAIR); } else if (force->pair) force->pair->compute_dummy(eflag,vflag); @@ -199,16 +197,14 @@ void MinKokkos::setup(int flag) force->improper->compute(eflag,vflag); atomKK->modified(force->improper->execution_space,force->improper->datamask_modify); } - timer->stamp(Timer::BOND); } - if(force->kspace) { + if (force->kspace) { force->kspace->setup(); if (kspace_compute_flag) { atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); force->kspace->compute(eflag,vflag); atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify); - timer->stamp(Timer::KSPACE); } else force->kspace->compute_dummy(eflag,vflag); } @@ -284,7 +280,6 @@ void MinKokkos::setup_minimal(int flag) atomKK->sync(force->pair->execution_space,force->pair->datamask_read); force->pair->compute(eflag,vflag); atomKK->modified(force->pair->execution_space,force->pair->datamask_modify); - timer->stamp(Timer::PAIR); } else if (force->pair) force->pair->compute_dummy(eflag,vflag); @@ -309,16 +304,14 @@ void MinKokkos::setup_minimal(int flag) force->improper->compute(eflag,vflag); atomKK->modified(force->improper->execution_space,force->improper->datamask_modify); } - timer->stamp(Timer::BOND); } - if(force->kspace) { + if (force->kspace) { force->kspace->setup(); if (kspace_compute_flag) { atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read); force->kspace->compute(eflag,vflag); atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify); - timer->stamp(Timer::KSPACE); } else force->kspace->compute_dummy(eflag,vflag); } @@ -353,11 +346,7 @@ void MinKokkos::setup_minimal(int flag) void MinKokkos::run(int n) { - if (nextra_global) - error->all(FLERR,"Cannot yet use extra global DOFs (e.g. fix box/relax) " - "with Kokkos minimize"); - - if (nextra_global || nextra_atom) + if (nextra_atom) error->all(FLERR,"Cannot yet use extra atom DOFs (e.g. USER-AWPMD and USER-EFF packages) " "with Kokkos minimize"); @@ -514,6 +503,12 @@ double MinKokkos::energy_force(int resetflag) timer->stamp(Timer::COMM); } + // update per-atom minimization variables stored by pair styles + + if (nextra_atom) + for (int m = 0; m < nextra_atom; m++) + requestor[m]->min_xf_get(m); + // fixes that affect minimization if (modify->n_min_post_force) { @@ -602,6 +597,10 @@ double MinKokkos::fnorm_sqr() double norm2_sqr = 0.0; MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) + for (int i = 0; i < nextra_global; i++) + norm2_sqr += fextra[i]*fextra[i]; + return norm2_sqr; } @@ -626,6 +625,10 @@ double MinKokkos::fnorm_inf() double norm_inf = 0.0; MPI_Allreduce(&local_norm_inf,&norm_inf,1,MPI_DOUBLE,MPI_MAX,world); + if (nextra_global) + for (int i = 0; i < nextra_global; i++) + norm_inf = MAX(fextra[i]*fextra[i],norm_inf); + return norm_inf; } @@ -651,5 +654,11 @@ double MinKokkos::fnorm_max() double norm_max = 0.0; MPI_Allreduce(&local_norm_max,&norm_max,1,MPI_DOUBLE,MPI_MAX,world); + if (nextra_global) { + for (int i = 0; i < nextra_global; i+=3) { + double fdotf = fextra[i]*fextra[i]; + norm_max = MAX(fdotf,norm_max); + } + } return norm_max; } diff --git a/src/KOKKOS/min_linesearch_kokkos.cpp b/src/KOKKOS/min_linesearch_kokkos.cpp index 4306a5bd3b..a3cc5fd0ee 100644 --- a/src/KOKKOS/min_linesearch_kokkos.cpp +++ b/src/KOKKOS/min_linesearch_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -24,6 +24,7 @@ #include "output.h" #include "pair.h" #include "thermo.h" +#include "modify.h" #include @@ -50,13 +51,15 @@ MinLineSearchKokkos::MinLineSearchKokkos(LAMMPS *lmp) : MinKokkos(lmp) { searchflag = 1; atomKK = (AtomKokkos *) atom; + gextra = hextra = nullptr; } /* ---------------------------------------------------------------------- */ MinLineSearchKokkos::~MinLineSearchKokkos() { - + delete [] gextra; + delete [] hextra; } /* ---------------------------------------------------------------------- */ @@ -79,6 +82,13 @@ void MinLineSearchKokkos::setup_style() fix_minimize_kk->add_vector_kokkos(); fix_minimize_kk->add_vector_kokkos(); fix_minimize_kk->add_vector_kokkos(); + + // memory for g,h for extra global dof, fix stores x0 + + if (nextra_global) { + gextra = new double[nextra_global]; + hextra = new double[nextra_global]; + } } /* ---------------------------------------------------------------------- @@ -185,6 +195,8 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) },fdothme); } MPI_Allreduce(&fdothme,&fdothall,1,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) + for (int i = 0; i < nextra_global; i++) fdothall += fextra[i]*hextra[i]; if (output->thermo->normflag) fdothall /= atom->natoms; if (fdothall <= 0.0) return DOWNHILL; @@ -210,6 +222,12 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) } MPI_Allreduce(&hme,&hmaxall,1,MPI_DOUBLE,MPI_MAX,world); alphamax = MIN(ALPHA_MAX,dmax/hmaxall); + if (nextra_global) { + double alpha_extra = modify->max_alpha(hextra); + alphamax = MIN(alphamax,alpha_extra); + for (int i = 0; i < nextra_global; i++) + hmaxall = MAX(hmaxall,fabs(hextra[i])); + } if (hmaxall == 0.0) return ZEROFORCE; @@ -226,6 +244,7 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) l_x0[i] = l_xvec[i]; }); } + if (nextra_global) modify->min_store(); // backtrack with alpha until energy decrease is sufficient // or until get to small energy change, then perform quadratic projection @@ -265,6 +284,12 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) dot[1] = sdot.d1; MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) { + for (int i = 0; i < nextra_global; i++) { + dotall[0] += fextra[i]*fextra[i]; + dotall[1] += fextra[i]*hextra[i]; + } + } ff = dotall[0]; fh = dotall[1]; if (output->thermo->normflag) { @@ -290,6 +315,10 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) if (relerr <= QUADRATIC_TOL && alpha0 > 0.0 && alpha0 < alphamax) { ecurrent = alpha_step(alpha0,1); if (ecurrent - eoriginal < EMACH) { + if (nextra_global) { + int itmp = modify->min_reset_ref(); + if (itmp) ecurrent = energy_force(1); + } return 0; } } @@ -299,8 +328,13 @@ int MinLineSearchKokkos::linemin_quadratic(double eoriginal, double &alpha) de_ideal = -BACKTRACK_SLOPE*alpha*fdothall; de = ecurrent - eoriginal; - if (de <= de_ideal) + if (de <= de_ideal) { + if (nextra_global) { + int itmp = modify->min_reset_ref(); + if (itmp) ecurrent = energy_force(1); + } return 0; + } // save previous state @@ -328,6 +362,7 @@ double MinLineSearchKokkos::alpha_step(double alpha, int resetflag) { // reset to starting point + if (nextra_global) modify->min_step(0.0,hextra); atomKK->k_x.clear_sync_state(); // ignore if host positions since device // positions will be reset below { @@ -344,6 +379,8 @@ double MinLineSearchKokkos::alpha_step(double alpha, int resetflag) // step forward along h if (alpha > 0.0) { + if (nextra_global) modify->min_step(alpha,hextra); + // local variables for lambda capture auto l_xvec = xvec; @@ -389,6 +426,12 @@ double MinLineSearchKokkos::compute_dir_deriv(double &ff) dot[1] = sdot.d1; MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) { + for (int i = 0; i < nextra_global; i++) { + dotall[0] += fextra[i]*fextra[i]; + dotall[1] += fextra[i]*hextra[i]; + } + } ff = dotall[0]; fh = dotall[1]; diff --git a/src/KOKKOS/min_linesearch_kokkos.h b/src/KOKKOS/min_linesearch_kokkos.h index 70df13d1e7..43336335b1 100644 --- a/src/KOKKOS/min_linesearch_kokkos.h +++ b/src/KOKKOS/min_linesearch_kokkos.h @@ -56,6 +56,9 @@ class MinLineSearchKokkos : public MinKokkos { DAT::t_ffloat_1d g; // old gradient vector DAT::t_ffloat_1d h; // search direction vector + double *gextra; // g,h for extra global dof, x0 is stored by fix + double *hextra; + typedef int (MinLineSearchKokkos::*FnPtr)(double, double &); FnPtr linemin; int linemin_quadratic(double, double &); diff --git a/src/KOKKOS/modify_kokkos.cpp b/src/KOKKOS/modify_kokkos.cpp index c9242f2116..04e5baced2 100644 --- a/src/KOKKOS/modify_kokkos.cpp +++ b/src/KOKKOS/modify_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp index 158a87796e..712ea345cf 100644 --- a/src/KOKKOS/nbin_kokkos.cpp +++ b/src/KOKKOS/nbin_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 8d47eb3d0f..8c9ccb5f59 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp index 8f054e46b5..e2d751f8be 100644 --- a/src/KOKKOS/neigh_bond_kokkos.cpp +++ b/src/KOKKOS/neigh_bond_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index 4246926c8b..2ce712112b 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp index 1795d87611..5417386a17 100644 --- a/src/KOKKOS/neighbor_kokkos.cpp +++ b/src/KOKKOS/neighbor_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp index eea0a14f86..09b8715475 100644 --- a/src/KOKKOS/npair_copy_kokkos.cpp +++ b/src/KOKKOS/npair_copy_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_halffull_kokkos.cpp b/src/KOKKOS/npair_halffull_kokkos.cpp index 653c1c4914..9e2082036a 100644 --- a/src/KOKKOS/npair_halffull_kokkos.cpp +++ b/src/KOKKOS/npair_halffull_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index dfa1a14dd5..f7e8c0e82d 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_skip_kokkos.cpp b/src/KOKKOS/npair_skip_kokkos.cpp index 81f78844d3..293c2738a4 100644 --- a/src/KOKKOS/npair_skip_kokkos.cpp +++ b/src/KOKKOS/npair_skip_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 1a4ae01901..742cfe515d 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp index 8f874b9feb..d3b00329d8 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index 6a13254e8a..e503dd7ba5 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index efddb43a99..b361824adc 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp index a77f738a5f..8ac8f89db8 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp index b469a2b8c1..1abd6bad05 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp index 11ca10c7be..17f87767d9 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index aeba50c0ad..e2407e6e53 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp index 3bbb32a125..843b3106c9 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index f5e284e28a..629c5b0bec 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 724de46057..8dd709fdb2 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index 2667c21517..794619ed23 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index fc3a264199..f7e5c91dad 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 811589972f..bc60bab85c 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp index a1c376cdfa..f82351fc9c 100644 --- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp +++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 23b8401fe8..d4888883b0 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp index 9c75f3abe8..b819b1e898 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index adfe095dc5..208fb8165b 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index a20a6242c3..4d7341a40a 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 2f4a03e9b0..0c04b8a9f6 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp index 799f1a2789..c2a221d928 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index 7fafd865c0..a3efbec8dd 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp index 6a66a8861d..baac21f014 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp index 3749690b79..9cfae7a05b 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp index bd4530cf32..2b523321e3 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index 47fa5cf114..12ecb1b576 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index 6f31a816d2..2e2a756a70 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index 674c54fa4c..518fb4d866 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp index 5d47e5dabe..07e37b75e7 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.cpp +++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index 04d018257e..a0d86e3bdb 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp index dacf4d977e..c907dc9c25 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp index ddf4b4efd7..27003089de 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp +++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp index b6cf4ed8d6..47bd636aa8 100644 --- a/src/KOKKOS/pair_morse_kokkos.cpp +++ b/src/KOKKOS/pair_morse_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index f620d194a0..644115ccd6 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index d76cb98ec3..12d4c3924a 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_snap_kokkos.cpp b/src/KOKKOS/pair_snap_kokkos.cpp index baccd0476a..6f324a97be 100644 --- a/src/KOKKOS/pair_snap_kokkos.cpp +++ b/src/KOKKOS/pair_snap_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index a8a79f968f..3ff990ed4e 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index 996dae5c1b..dbea12a1f0 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index b2b8a7d60e..82807f944d 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index 6d1dea00fe..f90a803a49 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index 581cb3e7f9..24f466d750 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index 2610a63385..01612905b5 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp index 106422a234..23a0d10757 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.cpp +++ b/src/KOKKOS/pair_vashishta_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp index 03deb1ecf8..d927526320 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.cpp +++ b/src/KOKKOS/pair_yukawa_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp index 796dd52116..2cbe65dcf7 100644 --- a/src/KOKKOS/pair_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_zbl_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 9d9a26897f..6af8ea230e 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.cpp b/src/KOKKOS/rand_pool_wrap_kokkos.cpp index 51ea45e83a..5229fe5a0f 100644 --- a/src/KOKKOS/rand_pool_wrap_kokkos.cpp +++ b/src/KOKKOS/rand_pool_wrap_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp index da3122bd34..f32dae3b5e 100644 --- a/src/KOKKOS/region_block_kokkos.cpp +++ b/src/KOKKOS/region_block_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/remap_kokkos.cpp b/src/KOKKOS/remap_kokkos.cpp index 1c72c9edc5..a0aaadaddb 100644 --- a/src/KOKKOS/remap_kokkos.cpp +++ b/src/KOKKOS/remap_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp index 3367e97c6d..41550af475 100644 --- a/src/KOKKOS/verlet_kokkos.cpp +++ b/src/KOKKOS/verlet_kokkos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald.cpp b/src/KSPACE/ewald.cpp index 51e19f7637..a1fa018ef1 100644 --- a/src/KSPACE/ewald.cpp +++ b/src/KSPACE/ewald.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp index ae2596ffee..34c72dafc5 100644 --- a/src/KSPACE/ewald_dipole.cpp +++ b/src/KSPACE/ewald_dipole.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp index 67f49f87cf..f7bc9fdefc 100644 --- a/src/KSPACE/ewald_dipole_spin.cpp +++ b/src/KSPACE/ewald_dipole_spin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 4de393c8f6..10ccfb5336 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/fft3d.cpp b/src/KSPACE/fft3d.cpp index d5ca88c0df..0329a7a198 100644 --- a/src/KSPACE/fft3d.cpp +++ b/src/KSPACE/fft3d.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/fft3d_wrap.cpp b/src/KSPACE/fft3d_wrap.cpp index 28af7aabbd..55509616d5 100644 --- a/src/KSPACE/fft3d_wrap.cpp +++ b/src/KSPACE/fft3d_wrap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/fix_tune_kspace.cpp b/src/KSPACE/fix_tune_kspace.cpp index c205f9de05..5f53561e20 100644 --- a/src/KSPACE/fix_tune_kspace.cpp +++ b/src/KSPACE/fix_tune_kspace.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/gridcomm.cpp b/src/KSPACE/gridcomm.cpp index 1c013716ca..a6445f023e 100644 --- a/src/KSPACE/gridcomm.cpp +++ b/src/KSPACE/gridcomm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp index 8127f89d9c..2ff758a6fc 100644 --- a/src/KSPACE/msm.cpp +++ b/src/KSPACE/msm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index 383bb58dd5..6911fc8015 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -26,7 +26,6 @@ #include "force.h" #include "neighbor.h" #include "memory.h" -#include "utils.h" #include "fmt/format.h" using namespace LAMMPS_NS; diff --git a/src/KSPACE/pair_born_coul_long.cpp b/src/KSPACE/pair_born_coul_long.cpp index 060c19dc19..990c456ef6 100644 --- a/src/KSPACE/pair_born_coul_long.cpp +++ b/src/KSPACE/pair_born_coul_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_born_coul_msm.cpp b/src/KSPACE/pair_born_coul_msm.cpp index 707f7f7959..c22e0e2ac6 100644 --- a/src/KSPACE/pair_born_coul_msm.cpp +++ b/src/KSPACE/pair_born_coul_msm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp index 2733bc31cd..4a0b8a3a15 100644 --- a/src/KSPACE/pair_buck_coul_long.cpp +++ b/src/KSPACE/pair_buck_coul_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_buck_coul_msm.cpp b/src/KSPACE/pair_buck_coul_msm.cpp index 87c852b5aa..4c423a8afd 100644 --- a/src/KSPACE/pair_buck_coul_msm.cpp +++ b/src/KSPACE/pair_buck_coul_msm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp index 744232dd8e..4ee27bdc0c 100644 --- a/src/KSPACE/pair_buck_long_coul_long.cpp +++ b/src/KSPACE/pair_buck_long_coul_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp index 68b9a8cbe2..93b18d6c5f 100644 --- a/src/KSPACE/pair_coul_long.cpp +++ b/src/KSPACE/pair_coul_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_coul_msm.cpp b/src/KSPACE/pair_coul_msm.cpp index bf689d403d..07a922e676 100644 --- a/src/KSPACE/pair_coul_msm.cpp +++ b/src/KSPACE/pair_coul_msm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp index b4455ff9b8..a8a3736e2a 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.cpp b/src/KSPACE/pair_lj_charmm_coul_msm.cpp index fe3ce441a1..a342d0b780 100644 --- a/src/KSPACE/pair_lj_charmm_coul_msm.cpp +++ b/src/KSPACE/pair_lj_charmm_coul_msm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp index abc8888e59..459eac1687 100644 --- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp +++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index 7ae60acc86..fcb39b8c6e 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_cut_coul_msm.cpp b/src/KSPACE/pair_lj_cut_coul_msm.cpp index 00aa88152d..455ce7e4e5 100644 --- a/src/KSPACE/pair_lj_cut_coul_msm.cpp +++ b/src/KSPACE/pair_lj_cut_coul_msm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index 0d7778c93a..714a43f9e5 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index 960a47e685..27f30ab3a8 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index 790e318160..3421381d37 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp index 80785d3551..69a3386537 100644 --- a/src/KSPACE/pair_tip4p_long.cpp +++ b/src/KSPACE/pair_tip4p_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 89d308eaa3..de665f7f0f 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp index 62f816a94d..3f929e28b0 100644 --- a/src/KSPACE/pppm_cg.cpp +++ b/src/KSPACE/pppm_cg.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index feb17e522e..b433be9373 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index a3f7aa29cf..9b3d15fc76 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index a88a0892bc..0c412cc923 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp index 45217eb7a5..5e5362a298 100644 --- a/src/KSPACE/pppm_disp_tip4p.cpp +++ b/src/KSPACE/pppm_disp_tip4p.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp index afdc97e374..3927acdaa0 100644 --- a/src/KSPACE/pppm_stagger.cpp +++ b/src/KSPACE/pppm_stagger.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/pppm_tip4p.cpp b/src/KSPACE/pppm_tip4p.cpp index ac36e25b64..5172db9674 100644 --- a/src/KSPACE/pppm_tip4p.cpp +++ b/src/KSPACE/pppm_tip4p.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/remap.cpp b/src/KSPACE/remap.cpp index 41ba1a6782..c3c3703d1d 100644 --- a/src/KSPACE/remap.cpp +++ b/src/KSPACE/remap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/KSPACE/remap_wrap.cpp b/src/KSPACE/remap_wrap.cpp index de85339474..ec5f798b53 100644 --- a/src/KSPACE/remap_wrap.cpp +++ b/src/KSPACE/remap_wrap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index 055e62c418..46b15a60d0 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MAKE/MACHINES/Makefile.astra_gcc b/src/MAKE/MACHINES/Makefile.astra_gcc deleted file mode 100644 index e67bf467c4..0000000000 --- a/src/MAKE/MACHINES/Makefile.astra_gcc +++ /dev/null @@ -1,118 +0,0 @@ -# astra_gcc = ThunderX2 GCC/OpenMPI Based, FFTW - -# need to load the following modules: -# 1) arm-based developer pack - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = mpicxx -CCFLAGS = -O3 -funroll-loops -fopenmp -mcpu=thunderx2t99 -mtune=thunderx2t99 -DEPFLAGS = -M -LINK = mpicxx -LINKFLAGS = -O3 -fopenmp -mcpu=thunderx2t99 -mtune=thunderx2t99 -LIB = -lstdc++ -ARCHIVE = ar -ARFLAGS = -rcsv -SIZE = size - -# --------------------------------------------------------------------- -# 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 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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 = -MPI_PATH = -MPI_LIB = - -# FFT library -# see discussion in Section 3.5.2 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 = -DFFT_FFTW2 -I${FFTW_INC} -FFT_PATH = -I${FFTW_INC} -FFT_LIB = -L${FFTW_LIB} -lfftw3 - -# JPEG and/or PNG library -# see discussion in Section 3.5.4 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.bgl b/src/MAKE/MACHINES/Makefile.bgl deleted file mode 100644 index 170b18d173..0000000000 --- a/src/MAKE/MACHINES/Makefile.bgl +++ /dev/null @@ -1,125 +0,0 @@ -# bgl = LLNL Blue Gene Light machine, xlC, native MPI, FFTW - -SHELL = /bin/sh -.SUFFIXES: .cpp .u - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = /opt/ibmcmp/vacpp/7.0/bin/blrts_xlC -CCFLAGS = -O3 -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = /opt/ibmcmp/vacpp/7.0/bin/blrts_xlC -LINKFLAGS = -O \ - -L/opt/ibmcmp/xlf/9.1/blrts_lib \ - -L/opt/ibmcmp/vacpp/7.0/blrts_lib \ - -L/bgl/local/lib \ - -L/bgl/local/bglfftwgel-2.1.5.pre5/lib -LIB = -lxlopt -lxlomp_ser -lxl -lxlfmath -lm \ - -lmsglayer.rts -lrts.rts -ldevices.rts -lmassv -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 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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 = -DMPICH_SKIP_MPICXX -MPI_PATH = -MPI_LIB = -lmpich.rts - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.chama b/src/MAKE/MACHINES/Makefile.chama deleted file mode 100644 index ba6dceba58..0000000000 --- a/src/MAKE/MACHINES/Makefile.chama +++ /dev/null @@ -1,119 +0,0 @@ -# chama = Intel SandyBridge, mpic++, openmpi, no FFTW - -# need to load the following modules: -# 1) intel/12.1 -# 2) openmpi-intel/1.4 - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = mpic++ -CCFLAGS = -O3 -axAVX -funroll-loops -fstrict-aliasing -openmp -DEPFLAGS = -M -LINK = mpic++ -LINKFLAGS = -O3 -axAVX -openmp -LIB = -lstdc++ -ARCHIVE = ar -ARFLAGS = -rcsv -SIZE = size - -# --------------------------------------------------------------------- -# 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 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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 = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.glory b/src/MAKE/MACHINES/Makefile.glory deleted file mode 100644 index d21fe668ec..0000000000 --- a/src/MAKE/MACHINES/Makefile.glory +++ /dev/null @@ -1,136 +0,0 @@ -# glory = Linux cluster with 4-way quad cores, Intel mpicxx, native MPI, FFTW - -SHELL = /bin/sh - -# this Makefile builds LAMMPS for mvapich running on Glory -# to invoke this Makefile, you need these modules loaded: -# compilers/intel-11.1-f064-c064 -# mpi/mvapich-1.1_intel-11.1-f064-c064 -# libraries/fftw-2.1.5 -# you can determine which modules are loaded by typing: -# module list -# these modules are not the default ones, but can be enabled by -# lines like this in your .cshrc or other start-up shell file -# or by typing them before you build LAMMPS: -# module swap mpi misc/env-mvapich -# module load compilers/intel-11.1-f064-c064 -# module load mpi/mvapich-1.1_intel-11.1-f064-c064 -# module load libraries/fftw-2.1.5 -# these same modules need to be loaded to submit a LAMMPS job, -# either interactively or via a batch script - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = mpicxx -CCFLAGS = -O -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = mpicxx -LINKFLAGS = -O -LIB = -lstdc++ -lm -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 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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 = -MPI_PATH = -MPI_LIB = - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.icex b/src/MAKE/MACHINES/Makefile.icex deleted file mode 100644 index dc2019a8f4..0000000000 --- a/src/MAKE/MACHINES/Makefile.icex +++ /dev/null @@ -1,121 +0,0 @@ -# icex = unknown 64-bit x86_64 machine - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = mpicxx -CCFLAGS = -g -O3 -Wall -Wextra -frounding-math -fsignaling-nans -march=native -SHFLAGS = -shared -MD -mcmodel=medium -fpic -fPIC -DEPFLAGS = -M - -LINK = mpicxx -LINKFLAGS = -g -O -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 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP -#LMP_INC += -DLAMMPS_JPEG -LMP_INC += -DLAMMPS_MEMALIGN=64 - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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 = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -MPI_PATH = -MPI_LIB = - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.mingw32-cross b/src/MAKE/MACHINES/Makefile.mingw32-cross deleted file mode 100644 index d1269668fd..0000000000 --- a/src/MAKE/MACHINES/Makefile.mingw32-cross +++ /dev/null @@ -1,124 +0,0 @@ -# mingw32-cross = Win 32-bit, gcc-4.7.1, MinGW, internal FFT, no MPI, OpenMP - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = i686-w64-mingw32-g++ -CCFLAGS = -O3 -march=i686 -mtune=generic -mfpmath=387 -mpc64 -fopenmp \ - -ffast-math -fstrict-aliasing -Wall -W -Wno-uninitialized - -SHFLAGS = # -fPIC (not needed on windows, all code is PIC) -DEPFLAGS = -M - -LINK = i686-w64-mingw32-g++ -static -LINKFLAGS = -O2 -march=i686 -mtune=generic -mfpmath=387 -mpc64 -fopenmp -LIB = -lwsock32 -static-libgcc -lquadmath -lpsapi -SIZE = i686-w64-mingw32-size - -ARCHIVE = i686-w64-mingw32-ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -# name of object file subdir for libraries in lib with leading '/' -LIBOBJDIR = /Obj_mingw32 - -# --------------------------------------------------------------------- -# 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 3.5 of the manual - -LMP_INC = -DLAMMPS_SMALLSMALL -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_XDR -DLAMMPS_GZIP -DLAMMPS_FFMPEG - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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_mingw32 - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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 = -ljpeg -lpng -lz - -# --------------------------------------------------------------------- -# 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.mingw32-cross-mpi b/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi deleted file mode 100644 index 6b8e4bdee5..0000000000 --- a/src/MAKE/MACHINES/Makefile.mingw32-cross-mpi +++ /dev/null @@ -1,124 +0,0 @@ -# mingw32-cross-mpi = Win 32-bit, gcc-4.7.1, MinGW, internal FFT, MPICH2, OpenMP - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = i686-w64-mingw32-g++ -CCFLAGS = -O3 -march=i686 -mtune=generic -mfpmath=387 -mpc64 -fopenmp \ - -ffast-math -fstrict-aliasing -Wall -W -Wno-uninitialized - -SHFLAGS = # -fPIC (not needed on windows, all code is PIC) -DEPFLAGS = -M - -LINK = i686-w64-mingw32-g++ -static -LINKFLAGS = -O2 -march=i686 -mtune=generic -mfpmath=387 -mpc64 -fopenmp -LIB = -lwsock32 -static-libgcc -lquadmath -lpsapi -SIZE = i686-w64-mingw32-size - -ARCHIVE = i686-w64-mingw32-ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -# name of object file subdir for libraries in lib with leading '/' -LIBOBJDIR = /Obj_mingw32-mpi - -# --------------------------------------------------------------------- -# 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 3.5 of the manual - -LMP_INC = -DLAMMPS_SMALLSMALL -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_XDR -DLAMMPS_GZIP -DLAMMPS_FFMPEG - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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../../tools/mingw-cross/mpich2-win32/include -DMPICH_SKIP_MPICXX -MPI_PATH = -L../../tools/mingw-cross/mpich2-win32/lib -MPI_LIB = -lmpi - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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 = -ljpeg -lpng -lz - -# --------------------------------------------------------------------- -# 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.mingw64-cross b/src/MAKE/MACHINES/Makefile.mingw64-cross deleted file mode 100644 index bf3416de6a..0000000000 --- a/src/MAKE/MACHINES/Makefile.mingw64-cross +++ /dev/null @@ -1,124 +0,0 @@ -# mingw64-cross = Win 64-bit, gcc-4.7.1, MinGW, internal FFT, no MPI, OpenMP - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = x86_64-w64-mingw32-g++ -CCFLAGS = -O3 -march=core2 -mtune=core2 -mpc64 -msse2 -fopenmp \ - -ffast-math -fstrict-aliasing -Wall -W -Wno-uninitialized - -SHFLAGS = # -fPIC (not needed on windows, all code is PIC) -DEPFLAGS = -M - -LINK = x86_64-w64-mingw32-g++ -static -LINKFLAGS = -O2 -march=core2 -mtune=core2 -mpc64 -msse2 -fopenmp -LIB = -lwsock32 -static-libgcc -lquadmath -lpsapi -SIZE = x86_64-w64-mingw32-size - -ARCHIVE = x86_64-w64-mingw32-ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -# name of object file subdir for libraries in lib with leading '/' -LIBOBJDIR = /Obj_mingw64 - -# --------------------------------------------------------------------- -# 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 3.5 of the manual - -LMP_INC = -DLAMMPS_SMALLBIG -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_XDR -DLAMMPS_GZIP -DLAMMPS_FFMPEG - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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_mingw64 - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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 = -ljpeg -lpng -lz - -# --------------------------------------------------------------------- -# 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.mingw64-cross-mpi b/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi deleted file mode 100644 index 7d80d2c4e1..0000000000 --- a/src/MAKE/MACHINES/Makefile.mingw64-cross-mpi +++ /dev/null @@ -1,124 +0,0 @@ -# mingw64-cross-mpi = Win 64-bit, gcc-4.7.1, MinGW, internal FFT, MPICH2, OpenMP - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = x86_64-w64-mingw32-g++ -CCFLAGS = -O3 -march=core2 -mtune=core2 -mpc64 -msse2 -fopenmp \ - -ffast-math -fstrict-aliasing -Wall -W -Wno-uninitialized - -SHFLAGS = # -fPIC (not needed on windows, all code is PIC) -DEPFLAGS = -M - -LINK = x86_64-w64-mingw32-g++ -static -LINKFLAGS = -O2 -march=core2 -mtune=core2 -mpc64 -msse2 -fopenmp -LIB = -lwsock32 -static-libgcc -lquadmath -lpsapi -SIZE = x86_64-w64-mingw32-size - -ARCHIVE = x86_64-w64-mingw32-ar -ARFLAGS = -rc -SHLIBFLAGS = -shared - -# name of object file subdir for libraries in lib with leading '/' -LIBOBJDIR = /Obj_mingw64-mpi - -# --------------------------------------------------------------------- -# 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 3.5 of the manual - -LMP_INC = -DLAMMPS_SMALLBIG -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_XDR -DLAMMPS_GZIP -DLAMMPS_FFMPEG - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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../../tools/mingw-cross/mpich2-win64/include -DMPICH_SKIP_MPICXX -MPI_PATH = -L../../tools/mingw-cross/mpich2-win64/lib -MPI_LIB = -lmpi - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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 = -ljpeg -lpng -lz - -# --------------------------------------------------------------------- -# 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.myrinet b/src/MAKE/MACHINES/Makefile.myrinet deleted file mode 100644 index a74aee3eaf..0000000000 --- a/src/MAKE/MACHINES/Makefile.myrinet +++ /dev/null @@ -1,119 +0,0 @@ -# myrinet = cluster, g++, myrinet MPI, no FFTs - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = g++ -CCFLAGS = -O -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = g++ -LINKFLAGS = -O -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 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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/opt/mpich-mx/include -MPI_PATH = -L/opt/mpich-mx/lib -L/opt/mx/lib -MPI_LIB = -lmpich -lmyriexpress - -# FFT library -# see discussion in Section 3.5.2 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 = -DFFT_NONE -FFT_PATH = -FFT_LIB = - -# JPEG and/or PNG library -# see discussion in Section 3.5.4 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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 $@ $< - -sinclude .depend diff --git a/src/MAKE/MACHINES/Makefile.redsky b/src/MAKE/MACHINES/Makefile.redsky deleted file mode 100644 index 7f8456284e..0000000000 --- a/src/MAKE/MACHINES/Makefile.redsky +++ /dev/null @@ -1,139 +0,0 @@ -# redsky - SUN X6275 nodes, Nehalem procs, mpic++, openmpi, OpenMP, no FFTW - -SHELL = /bin/sh - -# This Makefile builds LAMMPS for RedSky with OpenMPI. -# To use this Makefile, you need appropriate modules loaded. -# You can determine which modules are loaded by typing: -# module list -# These modules can be enabled by lines like this in your .cshrc or -# other start-up shell file or by typing them before you build LAMMPS: -# module load mpi/openmpi-1.4.2_oobpr_intel-11.1-f064-c064 -# module load libraries/intel-mkl-11.1.064 -# module load libraries/fftw-2.1.5_openmpi-1.4.2_oobpr_intel-11.1-f064-c064 -# These same modules need to be loaded to submit a LAMMPS job, -# either interactively or via a batch script. - -# IMPORTANT NOTE: -# to run efficiently on RedSky, use the "numa_wrapper" mpiexec option, -# to insure processes and their memory are locked to specific cores -# e.g. in your batch script: -# nodes=$SLURM_JOB_NUM_NODES -# cores=8 -# mpiexec --npernode $cores numa_wrapper --ppn $cores lmp_redsky < in > out - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = mpic++ -fopenmp -CCFLAGS = -O2 -xsse4.2 -funroll-loops -fstrict-aliasing -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = mpic++ -fopenmp -LINKFLAGS = -O -xsse4.2 -LIB = -lstdc++ -SIZE = size - -ARCHIVE = ar -ARFLAGS = -rcsv -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 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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 = -MPI_PATH = -MPI_LIB = - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.storm b/src/MAKE/MACHINES/Makefile.storm deleted file mode 100644 index 55c92c9e9e..0000000000 --- a/src/MAKE/MACHINES/Makefile.storm +++ /dev/null @@ -1,120 +0,0 @@ -# storm = Cray Red Storm XT3, Cray CC, native MPI, FFTW - -SHELL = /bin/sh -.SUFFIXES: .cpp .d - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = CC -CCFLAGS = -fastsse -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = CC -LINKFLAGS = -O -LIB = -lstdc++ -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 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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 = -DMPICH_SKIP_MPICXX -MPI_PATH = -MPI_LIB = - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.tacc b/src/MAKE/MACHINES/Makefile.tacc deleted file mode 100644 index 5a6f7d6a27..0000000000 --- a/src/MAKE/MACHINES/Makefile.tacc +++ /dev/null @@ -1,119 +0,0 @@ -# tacc = UT Lonestar TACC machine, mpiCC, MPI, FFTW - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = mpiCC -CCFLAGS = -O -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = mpiCC -LINKFLAGS = -O -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 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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 = -DMPICH_SKIP_MPICXX -MPI_PATH = -MPI_LIB = -lmpich -lpthread - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.xt3 b/src/MAKE/MACHINES/Makefile.xt3 deleted file mode 100644 index a6ffe94ddd..0000000000 --- a/src/MAKE/MACHINES/Makefile.xt3 +++ /dev/null @@ -1,121 +0,0 @@ -# xt3 = PSC BigBen Cray XT3, CC, native MPI, FFTW - -SHELL = /bin/sh - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = CC -CCFLAGS = -O3 --target=catamount \ - -fomit-frame-pointer -finline-functions \ - -Wall -Wno-unused -funroll-all-loops -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = CC -LINKFLAGS = --target=catamount -O -LIB = -lgmalloc -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 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP -DLAMMPS_XDR - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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 = -DMPICH_SKIP_MPICXX -MPI_PATH = -MPI_LIB = -lmpich -lpthread - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MAKE/MACHINES/Makefile.xt5 b/src/MAKE/MACHINES/Makefile.xt5 deleted file mode 100644 index 1a85e40333..0000000000 --- a/src/MAKE/MACHINES/Makefile.xt5 +++ /dev/null @@ -1,120 +0,0 @@ -# xt5 = Cray XT5, Cray CC, native MPI, FFTW - -SHELL = /bin/sh -.SUFFIXES: .cpp .d - -# --------------------------------------------------------------------- -# compiler/linker settings -# specify flags and libraries needed for your compiler - -CC = CC -CCFLAGS = -fastsse -SHFLAGS = -fPIC -DEPFLAGS = -M - -LINK = CC -LINKFLAGS = -O -LIB = -lstdc++ -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 3.5 of the manual - -LMP_INC = -DLAMMPS_GZIP - -# MPI library -# see discussion in Section 3.4 of the manual -# MPI wrapper compiler/linker can provide this info -# can point to dummy MPI library in src/STUBS as in 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 = -DMPICH_SKIP_MPICXX -MPI_PATH = -MPI_LIB = - -# FFT library -# see discussion in Section 3.5.2 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 3.5.4 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): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) - $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ - $(SIZE) $@ - -# Library targets - -$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - @rm -f ../$(ARLIB) - $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) - @rm -f $(ARLIB) - @ln -s ../$(ARLIB) $(ARLIB) - -$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) - $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ - $(OBJ) $(EXTRA_LIB) $(LIB) - @rm -f $(SHLIB) - @ln -s ../$(SHLIB) $(SHLIB) - -# 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/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp index bddec9e2ec..4edc38b112 100644 --- a/src/MANYBODY/fix_qeq_comb.cpp +++ b/src/MANYBODY/fix_qeq_comb.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp index f293e51906..fffa53b3d8 100644 --- a/src/MANYBODY/pair_adp.cpp +++ b/src/MANYBODY/pair_adp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 470dbd838d..5955e8c29c 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp index 121f9557fd..03aa944d13 100644 --- a/src/MANYBODY/pair_airebo_morse.cpp +++ b/src/MANYBODY/pair_airebo_morse.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp index a6bf0ac400..5b15909845 100644 --- a/src/MANYBODY/pair_atm.cpp +++ b/src/MANYBODY/pair_atm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index c47fc656c1..fb2b06f48b 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -28,8 +28,8 @@ pairbop v 1.0 comes with no warranty of any kind. pairbop v 1.0 is a copyrighted code that is distributed free-of-charge, under the terms - of the GNU Public License (GPL). See "Open-Source - Rules"_http://lammps.sandia.gov/open_source.html + of the GNU Public License (GPL). See "Open-Source Rules" + https://lammps.sandia.gov/open_source.html ------------------------------------------------------------------------- */ #include "pair_bop.h" diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp index 1c1bcfd6c3..916b00d8d4 100644 --- a/src/MANYBODY/pair_comb.cpp +++ b/src/MANYBODY/pair_comb.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp index 534fcdafd5..4465cfdcb0 100644 --- a/src/MANYBODY/pair_comb3.cpp +++ b/src/MANYBODY/pair_comb3.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index 9325716110..343363a691 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp index 5307edee1a..50d73f89c2 100644 --- a/src/MANYBODY/pair_eam_alloy.cpp +++ b/src/MANYBODY/pair_eam_alloy.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_cd.cpp b/src/MANYBODY/pair_eam_cd.cpp index 01ec02dd2e..e028e53bb8 100644 --- a/src/MANYBODY/pair_eam_cd.cpp +++ b/src/MANYBODY/pair_eam_cd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp index 6c721c81f8..463166d22a 100644 --- a/src/MANYBODY/pair_eam_fs.cpp +++ b/src/MANYBODY/pair_eam_fs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp index 620fa88d32..5606dc137b 100644 --- a/src/MANYBODY/pair_eim.cpp +++ b/src/MANYBODY/pair_eim.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp index 4b5901fd81..4a67e51b79 100644 --- a/src/MANYBODY/pair_gw.cpp +++ b/src/MANYBODY/pair_gw.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_gw_zbl.cpp b/src/MANYBODY/pair_gw_zbl.cpp index a66c9bb795..c8fe598e46 100644 --- a/src/MANYBODY/pair_gw_zbl.cpp +++ b/src/MANYBODY/pair_gw_zbl.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp index 760ffc8cd8..6184ebfe29 100644 --- a/src/MANYBODY/pair_lcbop.cpp +++ b/src/MANYBODY/pair_lcbop.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp index 6151c8ce22..369d3bfc04 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.cpp +++ b/src/MANYBODY/pair_nb3b_harmonic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index 5520cad274..b045ec66d1 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp index 06357d8368..c487b3bb6a 100644 --- a/src/MANYBODY/pair_rebo.cpp +++ b/src/MANYBODY/pair_rebo.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp index aff333902f..a300c11e1a 100644 --- a/src/MANYBODY/pair_sw.cpp +++ b/src/MANYBODY/pair_sw.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index d6d5307ef7..be285d7268 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp index b319977a09..6ea7758d61 100644 --- a/src/MANYBODY/pair_tersoff_mod.cpp +++ b/src/MANYBODY/pair_tersoff_mod.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp index 8fac2ff162..8582e39ef1 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.cpp +++ b/src/MANYBODY/pair_tersoff_mod_c.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp index ef6b1079ff..0c0c58322a 100644 --- a/src/MANYBODY/pair_tersoff_zbl.cpp +++ b/src/MANYBODY/pair_tersoff_zbl.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp index 61828949c7..550fd661d6 100644 --- a/src/MANYBODY/pair_vashishta.cpp +++ b/src/MANYBODY/pair_vashishta.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp index 8939efc78f..475710a396 100644 --- a/src/MANYBODY/pair_vashishta_table.cpp +++ b/src/MANYBODY/pair_vashishta_table.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 217646b92d..e2fb7c3f73 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp index a024bc20de..5530649fd7 100644 --- a/src/MC/fix_bond_break.cpp +++ b/src/MC/fix_bond_break.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index ca34c8bfea..773e033907 100644 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_create_angle.cpp b/src/MC/fix_bond_create_angle.cpp index a298cc61c7..c57bdee895 100644 --- a/src/MC/fix_bond_create_angle.cpp +++ b/src/MC/fix_bond_create_angle.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp index 9b1f14516a..eedf609a23 100644 --- a/src/MC/fix_bond_swap.cpp +++ b/src/MC/fix_bond_swap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 4aa3821e65..1587849ab7 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp index 20b72dc269..5129f2d348 100644 --- a/src/MC/fix_tfmc.cpp +++ b/src/MC/fix_tfmc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index e45b4b76b6..202fd03dd1 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MC/pair_dsmc.cpp b/src/MC/pair_dsmc.cpp index f4bac9b8cb..1bcb9f6493 100644 --- a/src/MC/pair_dsmc.cpp +++ b/src/MC/pair_dsmc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/fix_client_md.cpp b/src/MESSAGE/fix_client_md.cpp index ab9bbfa14c..cd0d45cda7 100644 --- a/src/MESSAGE/fix_client_md.cpp +++ b/src/MESSAGE/fix_client_md.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/message.cpp b/src/MESSAGE/message.cpp index b43a2686a2..97ee95311d 100644 --- a/src/MESSAGE/message.cpp +++ b/src/MESSAGE/message.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/server.cpp b/src/MESSAGE/server.cpp index dbcec08488..0f02a58d29 100644 --- a/src/MESSAGE/server.cpp +++ b/src/MESSAGE/server.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/server_mc.cpp b/src/MESSAGE/server_mc.cpp index d42dfa7512..52c1b489f5 100644 --- a/src/MESSAGE/server_mc.cpp +++ b/src/MESSAGE/server_mc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MESSAGE/server_md.cpp b/src/MESSAGE/server_md.cpp index 2d6b07490f..000ab81a5c 100644 --- a/src/MESSAGE/server_md.cpp +++ b/src/MESSAGE/server_md.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/compute_msd_nongauss.cpp b/src/MISC/compute_msd_nongauss.cpp index 7f4e6b1f3c..5b4ba8b1fe 100644 --- a/src/MISC/compute_msd_nongauss.cpp +++ b/src/MISC/compute_msd_nongauss.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/compute_ti.cpp b/src/MISC/compute_ti.cpp index f984aeac2e..135e4eab91 100644 --- a/src/MISC/compute_ti.cpp +++ b/src/MISC/compute_ti.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/dump_xtc.cpp b/src/MISC/dump_xtc.cpp index 1a1e01b16c..1f95220442 100644 --- a/src/MISC/dump_xtc.cpp +++ b/src/MISC/dump_xtc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- Contributing authors: Naveen Michaud-Agrawal (Johns Hopkins U) open-source XDR routines from - Frans van Hoesel (http://md.chem.rug.nl/hoesel) + Frans van Hoesel (https://www.rug.nl/staff/f.h.j.van.hoesel/) are included in this file Axel Kohlmeyer (Temple U) port to platforms without XDR support diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index a4cc2baa6b..28e64b7957 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -718,7 +718,6 @@ void FixDeposit::options(int narg, char **arg) error->all(FLERR,"Illegal fix deposit command"); molfrac[nmol-1] = 1.0; iarg += nmol+1; - } else if (strcmp(arg[iarg],"rigid") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); int n = strlen(arg[iarg+1]) + 1; diff --git a/src/MISC/fix_efield.cpp b/src/MISC/fix_efield.cpp index d3836f52a5..fd81448b2b 100644 --- a/src/MISC/fix_efield.cpp +++ b/src/MISC/fix_efield.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_evaporate.cpp b/src/MISC/fix_evaporate.cpp index ae2d51448b..d0e016b554 100644 --- a/src/MISC/fix_evaporate.cpp +++ b/src/MISC/fix_evaporate.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_gld.cpp b/src/MISC/fix_gld.cpp index 7ef5b019ba..282a98b4f8 100644 --- a/src/MISC/fix_gld.cpp +++ b/src/MISC/fix_gld.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_oneway.cpp b/src/MISC/fix_oneway.cpp index 3508c2fd7e..a2e612730c 100644 --- a/src/MISC/fix_oneway.cpp +++ b/src/MISC/fix_oneway.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_orient_bcc.cpp b/src/MISC/fix_orient_bcc.cpp index 7d9463f77c..b6ab2545ad 100644 --- a/src/MISC/fix_orient_bcc.cpp +++ b/src/MISC/fix_orient_bcc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp index 0677b8d57c..f718df07ad 100644 --- a/src/MISC/fix_orient_fcc.cpp +++ b/src/MISC/fix_orient_fcc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_thermal_conductivity.cpp b/src/MISC/fix_thermal_conductivity.cpp index ac86162e31..a7b85c5c2d 100644 --- a/src/MISC/fix_thermal_conductivity.cpp +++ b/src/MISC/fix_thermal_conductivity.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_ttm.cpp b/src/MISC/fix_ttm.cpp index a1f5425038..700c7f3d4b 100644 --- a/src/MISC/fix_ttm.cpp +++ b/src/MISC/fix_ttm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/fix_viscosity.cpp b/src/MISC/fix_viscosity.cpp index 90e6fcda63..be00350842 100644 --- a/src/MISC/fix_viscosity.cpp +++ b/src/MISC/fix_viscosity.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/pair_nm_cut.cpp b/src/MISC/pair_nm_cut.cpp index 4090677a03..c12e0a472d 100644 --- a/src/MISC/pair_nm_cut.cpp +++ b/src/MISC/pair_nm_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/pair_nm_cut_coul_cut.cpp b/src/MISC/pair_nm_cut_coul_cut.cpp index 1f0ae96324..7f046476ab 100644 --- a/src/MISC/pair_nm_cut_coul_cut.cpp +++ b/src/MISC/pair_nm_cut_coul_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MISC/pair_nm_cut_coul_long.cpp b/src/MISC/pair_nm_cut_coul_long.cpp index a981204af6..b3dfcf80ac 100644 --- a/src/MISC/pair_nm_cut_coul_long.cpp +++ b/src/MISC/pair_nm_cut_coul_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp index fe406772ca..34d086462f 100644 --- a/src/MLIAP/compute_mliap.cpp +++ b/src/MLIAP/compute_mliap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp index cb29dffd46..e6502d001a 100644 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_descriptor.cpp b/src/MLIAP/mliap_descriptor.cpp index 63d4241e01..b3e0cebd2e 100644 --- a/src/MLIAP/mliap_descriptor.cpp +++ b/src/MLIAP/mliap_descriptor.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp index 21ba68e9a8..cfbc51cb5c 100644 --- a/src/MLIAP/mliap_descriptor_snap.cpp +++ b/src/MLIAP/mliap_descriptor_snap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp index 7ac1013c4f..04b2ac663a 100644 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp index 3f4ea0e538..b3224284e5 100644 --- a/src/MLIAP/mliap_model_linear.cpp +++ b/src/MLIAP/mliap_model_linear.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp index a2efcb9e87..481417078a 100644 --- a/src/MLIAP/mliap_model_quadratic.cpp +++ b/src/MLIAP/mliap_model_quadratic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index 4c6d906787..f5895d6e5d 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp index 61051084bb..73a17c2b6c 100644 --- a/src/MOLECULE/angle_charmm.cpp +++ b/src/MOLECULE/angle_charmm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp index b4190d902d..4480ec7fa6 100644 --- a/src/MOLECULE/angle_cosine.cpp +++ b/src/MOLECULE/angle_cosine.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine_delta.cpp b/src/MOLECULE/angle_cosine_delta.cpp index 679a8deb0e..6ec8cbb69e 100644 --- a/src/MOLECULE/angle_cosine_delta.cpp +++ b/src/MOLECULE/angle_cosine_delta.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine_periodic.cpp b/src/MOLECULE/angle_cosine_periodic.cpp index 1cf0cb8873..f72a196b41 100644 --- a/src/MOLECULE/angle_cosine_periodic.cpp +++ b/src/MOLECULE/angle_cosine_periodic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp index dc1a20fd8b..9d5a2167c4 100644 --- a/src/MOLECULE/angle_cosine_squared.cpp +++ b/src/MOLECULE/angle_cosine_squared.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index 19142f94c8..46a5a06cc6 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 3fbda1cb99..a8c57918b4 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 3c69f30add..046650dedd 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index a61a7f9f05..285d73cf65 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index 5ec0df9af8..074c89a088 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index 26bb7b3e5a..3a0bb1a16c 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index 74e8199883..c01942eb5c 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -44,7 +44,7 @@ AtomVecTemplate::AtomVecTemplate(LAMMPS *lmp) : AtomVec(lmp) fields_restart = (char *) "molecule molindex molatom"; fields_create = (char *) "molecule molindex molatom"; fields_data_atom = (char *) "id molecule molindex molatom type x"; - fields_data_vel = (char *) ""; + fields_data_vel = (char *) "id v"; setup_fields(); } @@ -64,12 +64,6 @@ void AtomVecTemplate::process_args(int narg, char **arg) onemols = &atom->molecules[imol]; nset = atom->molecules[imol]->nset; - // error check on molecule template fields - - for (int i = 0; i < nset; i++) - if (onemols[i]->typeflag == 0) - error->all(FLERR,"Atom style template molecule must have atom types"); - // set bonds_allow,angles_allow,etc based on the molecules in template set // similar to how atom_style bond,angle,full set it @@ -112,6 +106,27 @@ void AtomVecTemplate::create_atom_post(int ilocal) molatom[ilocal] = -1; } +/* ---------------------------------------------------------------------- + modify values for AtomVec::pack_data() to pack +------------------------------------------------------------------------- */ + +void AtomVecTemplate::pack_data_pre(int ilocal) +{ + molindex[ilocal]++; + molatom[ilocal]++; +} + +/* ---------------------------------------------------------------------- + unmodify values packed by AtomVec::pack_data() +------------------------------------------------------------------------- */ + +void AtomVecTemplate::pack_data_post(int ilocal) +{ + molindex[ilocal]--; + molatom[ilocal]--; +} + + /* ---------------------------------------------------------------------- modify what AtomVec::data_atom() just unpacked or initialize other atom quantities @@ -119,11 +134,11 @@ void AtomVecTemplate::create_atom_post(int ilocal) void AtomVecTemplate::data_atom_post(int ilocal) { - int molindex_one = molindex[ilocal]; - int molatom_one = molatom[ilocal]; + int molindex_one = --molindex[ilocal]; + int molatom_one = --molatom[ilocal]; - if (molindex_one < 0 || molindex_one >= nset) + if ((molindex_one < -1) || (molindex_one >= nset)) error->one(FLERR,"Invalid template index in Atoms section of data file"); - if (molatom_one < 0 || molatom_one >= onemols[molindex_one]->natoms) + if ((molatom_one < -1) || ((molindex_one >= 0) && (molatom_one >= onemols[molindex_one]->natoms))) error->one(FLERR,"Invalid template atom in Atoms section of data file"); } diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index 3bf2ec6273..99acf5d855 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -31,6 +31,8 @@ class AtomVecTemplate : public AtomVec { void grow_pointers(); void process_args(int, char **); void create_atom_post(int); + void pack_data_pre(int); + void pack_data_post(int); void data_atom_post(int); private: diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index f79c56b636..ba40d12c11 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp index 8166e63e24..7eaff1df89 100644 --- a/src/MOLECULE/bond_fene_expand.cpp +++ b/src/MOLECULE/bond_fene_expand.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp index 85653a60f3..16904f4a76 100644 --- a/src/MOLECULE/bond_gromos.cpp +++ b/src/MOLECULE/bond_gromos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp index 6e523b4923..25f60e1498 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp index f7e4e6c919..f196bfda97 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_nonlinear.cpp b/src/MOLECULE/bond_nonlinear.cpp index 7c74d8f418..c00ab4c87d 100644 --- a/src/MOLECULE/bond_nonlinear.cpp +++ b/src/MOLECULE/bond_nonlinear.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index e2c2e8f742..20269a0966 100644 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index 32bc6432b3..af5eb36bf9 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index cc615213a0..c3d94976ac 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp index a124212117..1f86014933 100644 --- a/src/MOLECULE/dihedral_charmmfsw.cpp +++ b/src/MOLECULE/dihedral_charmmfsw.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp index 87ade01be3..8495e6210f 100644 --- a/src/MOLECULE/dihedral_harmonic.cpp +++ b/src/MOLECULE/dihedral_harmonic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_helix.cpp b/src/MOLECULE/dihedral_helix.cpp index 8c4ba07fb6..5e12bfb03b 100644 --- a/src/MOLECULE/dihedral_helix.cpp +++ b/src/MOLECULE/dihedral_helix.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp index 57c017bd95..0a3857eeda 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp index 39b979ff23..ee4b495a68 100644 --- a/src/MOLECULE/dihedral_opls.cpp +++ b/src/MOLECULE/dihedral_opls.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index a37f74f5c2..ab5c0a7323 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp index 75eeb4a45a..ed0f1b3ba0 100644 --- a/src/MOLECULE/improper_cvff.cpp +++ b/src/MOLECULE/improper_cvff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp index 159574a12d..f4511734db 100644 --- a/src/MOLECULE/improper_harmonic.cpp +++ b/src/MOLECULE/improper_harmonic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp index 7a7c07ab02..78a79e0542 100644 --- a/src/MOLECULE/improper_umbrella.cpp +++ b/src/MOLECULE/improper_umbrella.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index 831e8edc1b..9744c01e78 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index 7aba2697f4..4c112e9f1e 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp index 9b3805a8b6..86e8f45200 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp index ff7dbb290b..088c88dcc3 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp index c311c76f55..050aaaa5cb 100644 --- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp +++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index d8ab817e7d..1ef51cbcc8 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp index 7757e96496..055ac539c8 100644 --- a/src/MOLECULE/pair_tip4p_cut.cpp +++ b/src/MOLECULE/pair_tip4p_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp index 812cec21a3..2feaca6ecd 100644 --- a/src/MPIIO/dump_atom_mpiio.cpp +++ b/src/MPIIO/dump_atom_mpiio.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp index f598f25998..eb9de685e3 100644 --- a/src/MPIIO/dump_cfg_mpiio.cpp +++ b/src/MPIIO/dump_cfg_mpiio.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp index 065b04801e..34cbe8ff28 100644 --- a/src/MPIIO/dump_custom_mpiio.cpp +++ b/src/MPIIO/dump_custom_mpiio.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp index 959a454103..481470c7e6 100644 --- a/src/MPIIO/dump_xyz_mpiio.cpp +++ b/src/MPIIO/dump_xyz_mpiio.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MPIIO/restart_mpiio.cpp b/src/MPIIO/restart_mpiio.cpp index b2caa411e3..8354a83bdb 100644 --- a/src/MPIIO/restart_mpiio.cpp +++ b/src/MPIIO/restart_mpiio.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/MSCG/fix_mscg.cpp b/src/MSCG/fix_mscg.cpp index 650c25cd4d..de17ae45be 100644 --- a/src/MSCG/fix_mscg.cpp +++ b/src/MSCG/fix_mscg.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_eam_alloy_opt.cpp b/src/OPT/pair_eam_alloy_opt.cpp index 1e13fc1fa3..86ee369159 100644 --- a/src/OPT/pair_eam_alloy_opt.cpp +++ b/src/OPT/pair_eam_alloy_opt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_eam_fs_opt.cpp b/src/OPT/pair_eam_fs_opt.cpp index 7b30532f4f..10832dbb4b 100644 --- a/src/OPT/pair_eam_fs_opt.cpp +++ b/src/OPT/pair_eam_fs_opt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_eam_opt.cpp b/src/OPT/pair_eam_opt.cpp index 82510e8177..7238927367 100644 --- a/src/OPT/pair_eam_opt.cpp +++ b/src/OPT/pair_eam_opt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.cpp b/src/OPT/pair_lj_charmm_coul_long_opt.cpp index a7fbfb823a..998d88b8cb 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.cpp +++ b/src/OPT/pair_lj_charmm_coul_long_opt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_cut_coul_long_opt.cpp b/src/OPT/pair_lj_cut_coul_long_opt.cpp index a1f97aaae9..4d73b91d30 100644 --- a/src/OPT/pair_lj_cut_coul_long_opt.cpp +++ b/src/OPT/pair_lj_cut_coul_long_opt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_cut_opt.cpp b/src/OPT/pair_lj_cut_opt.cpp index a31f521ecc..7a5d6978fd 100644 --- a/src/OPT/pair_lj_cut_opt.cpp +++ b/src/OPT/pair_lj_cut_opt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp index f8181d69a6..9384720163 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_lj_long_coul_long_opt.cpp b/src/OPT/pair_lj_long_coul_long_opt.cpp index c323d078c4..592f93a656 100644 --- a/src/OPT/pair_lj_long_coul_long_opt.cpp +++ b/src/OPT/pair_lj_long_coul_long_opt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_morse_opt.cpp b/src/OPT/pair_morse_opt.cpp index 89d254ee04..56c101a993 100644 --- a/src/OPT/pair_morse_opt.cpp +++ b/src/OPT/pair_morse_opt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/OPT/pair_ufm_opt.cpp b/src/OPT/pair_ufm_opt.cpp index 2cb5323745..9d7b79527c 100644 --- a/src/OPT/pair_ufm_opt.cpp +++ b/src/OPT/pair_ufm_opt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index a29b658199..4ea0fd4a23 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/compute_damage_atom.cpp b/src/PERI/compute_damage_atom.cpp index 9e4c886900..6b5d2556e8 100644 --- a/src/PERI/compute_damage_atom.cpp +++ b/src/PERI/compute_damage_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/compute_dilatation_atom.cpp b/src/PERI/compute_dilatation_atom.cpp index bf8d345f29..53c3bcef30 100644 --- a/src/PERI/compute_dilatation_atom.cpp +++ b/src/PERI/compute_dilatation_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/compute_plasticity_atom.cpp b/src/PERI/compute_plasticity_atom.cpp index 5d0d554986..cac746c089 100644 --- a/src/PERI/compute_plasticity_atom.cpp +++ b/src/PERI/compute_plasticity_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp index f799221d1e..dd3cd12831 100644 --- a/src/PERI/fix_peri_neigh.cpp +++ b/src/PERI/fix_peri_neigh.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_eps.cpp b/src/PERI/pair_peri_eps.cpp index 33a75f506f..c7bc0a09ba 100644 --- a/src/PERI/pair_peri_eps.cpp +++ b/src/PERI/pair_peri_eps.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp index be16dfe925..dd88e0b42b 100644 --- a/src/PERI/pair_peri_lps.cpp +++ b/src/PERI/pair_peri_lps.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp index 38fe7f1670..1173648400 100644 --- a/src/PERI/pair_peri_pmb.cpp +++ b/src/PERI/pair_peri_pmb.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PERI/pair_peri_ves.cpp b/src/PERI/pair_peri_ves.cpp index ae18a3e419..1814ae2970 100644 --- a/src/PERI/pair_peri_ves.cpp +++ b/src/PERI/pair_peri_ves.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp index 414c55d502..fb39c21f2a 100644 --- a/src/POEMS/fix_poems.cpp +++ b/src/POEMS/fix_poems.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp index 8966d9a9db..6fbd43cbd9 100644 --- a/src/PYTHON/fix_python_invoke.cpp +++ b/src/PYTHON/fix_python_invoke.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp index 6aec1d785a..d738d21c5b 100644 --- a/src/PYTHON/fix_python_move.cpp +++ b/src/PYTHON/fix_python_move.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp index e24daf3116..ab726c8a28 100644 --- a/src/PYTHON/pair_python.cpp +++ b/src/PYTHON/pair_python.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp index c6482d36fd..22bf8e77fb 100644 --- a/src/PYTHON/python_impl.cpp +++ b/src/PYTHON/python_impl.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 29930f6790..9f47d89097 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp index 7f50736b18..da4ef98591 100644 --- a/src/QEQ/fix_qeq_dynamic.cpp +++ b/src/QEQ/fix_qeq_dynamic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp index 10cdc5d3ca..3d0313c789 100644 --- a/src/QEQ/fix_qeq_fire.cpp +++ b/src/QEQ/fix_qeq_fire.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp index 8fb9fd3273..0c9b918647 100644 --- a/src/QEQ/fix_qeq_point.cpp +++ b/src/QEQ/fix_qeq_point.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 306f3f61e3..5cea54b4cb 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp index 7c7dc159b1..6860fab26b 100644 --- a/src/QEQ/fix_qeq_slater.cpp +++ b/src/QEQ/fix_qeq_slater.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp index 8efaab7c7a..b1592b973c 100644 --- a/src/REPLICA/compute_event_displace.cpp +++ b/src/REPLICA/compute_event_displace.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event.cpp b/src/REPLICA/fix_event.cpp index 92efcef7ba..a1158b0e85 100644 --- a/src/REPLICA/fix_event.cpp +++ b/src/REPLICA/fix_event.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event_hyper.cpp b/src/REPLICA/fix_event_hyper.cpp index ba784cc3e9..5b9c0f48eb 100644 --- a/src/REPLICA/fix_event_hyper.cpp +++ b/src/REPLICA/fix_event_hyper.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event_prd.cpp b/src/REPLICA/fix_event_prd.cpp index 19a89e988c..4922a1a3b1 100644 --- a/src/REPLICA/fix_event_prd.cpp +++ b/src/REPLICA/fix_event_prd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_event_tad.cpp b/src/REPLICA/fix_event_tad.cpp index d0b94a216b..723938f739 100644 --- a/src/REPLICA/fix_event_tad.cpp +++ b/src/REPLICA/fix_event_tad.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_hyper.cpp b/src/REPLICA/fix_hyper.cpp index 733578caa1..a6b6c4ad43 100644 --- a/src/REPLICA/fix_hyper.cpp +++ b/src/REPLICA/fix_hyper.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp index 811346d959..d29aa36e31 100644 --- a/src/REPLICA/fix_hyper_global.cpp +++ b/src/REPLICA/fix_hyper_global.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index 3dec6bdc10..4a18a47176 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp index a739ec754c..77a4c1c666 100644 --- a/src/REPLICA/fix_neb.cpp +++ b/src/REPLICA/fix_neb.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp index b015839f64..5a9cf8520e 100644 --- a/src/REPLICA/hyper.cpp +++ b/src/REPLICA/hyper.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index 37d69e674f..f785168a10 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp index 67bf3202ac..bd9525ea10 100644 --- a/src/REPLICA/prd.cpp +++ b/src/REPLICA/prd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp index d0046b527c..b2a4851d27 100644 --- a/src/REPLICA/tad.cpp +++ b/src/REPLICA/tad.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/temper.cpp b/src/REPLICA/temper.cpp index 0d15be2aa6..63b34b9b1d 100644 --- a/src/REPLICA/temper.cpp +++ b/src/REPLICA/temper.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index 41ee3b1911..384a8fd8dd 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp index 43e636963f..b20e11e359 100644 --- a/src/RIGID/compute_erotate_rigid.cpp +++ b/src/RIGID/compute_erotate_rigid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp index 6ce4440d05..c005f6ac25 100644 --- a/src/RIGID/compute_ke_rigid.cpp +++ b/src/RIGID/compute_ke_rigid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp index c100db82e8..823970d594 100644 --- a/src/RIGID/compute_rigid_local.cpp +++ b/src/RIGID/compute_rigid_local.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp index c325707dda..73776d5220 100644 --- a/src/RIGID/fix_ehex.cpp +++ b/src/RIGID/fix_ehex.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -16,7 +16,7 @@ This source file implements the asymmetric version of the enhanced heat exchange (eHEX/a) algorithm. The paper is available for download on - arXiv: http://arxiv.org/pdf/1507.07081.pdf. + arXiv: https://arxiv.org/pdf/1507.07081.pdf. This file is based on fix_heat.cpp written by Paul Crozier (SNL) which implements the heat exchange (HEX) algorithm. diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp index 07787bcbfe..2d2c11974c 100644 --- a/src/RIGID/fix_rattle.cpp +++ b/src/RIGID/fix_rattle.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index d2f4f5f6c8..68c44b3e26 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -1098,12 +1098,12 @@ void FixRigid::compute_forces_and_torques() // include Langevin thermostat forces for (ibody = 0; ibody < nbody; ibody++) { - fcm[ibody][0] = all[ibody][0] + langextra[ibody][0]; - fcm[ibody][1] = all[ibody][1] + langextra[ibody][1]; - fcm[ibody][2] = all[ibody][2] + langextra[ibody][2]; - torque[ibody][0] = all[ibody][3] + langextra[ibody][3]; - torque[ibody][1] = all[ibody][4] + langextra[ibody][4]; - torque[ibody][2] = all[ibody][5] + langextra[ibody][5]; + fcm[ibody][0] = all[ibody][0] + fflag[ibody][0]*langextra[ibody][0]; + fcm[ibody][1] = all[ibody][1] + fflag[ibody][1]*langextra[ibody][1]; + fcm[ibody][2] = all[ibody][2] + fflag[ibody][2]*langextra[ibody][2]; + torque[ibody][0] = all[ibody][3] + tflag[ibody][0]*langextra[ibody][3]; + torque[ibody][1] = all[ibody][4] + tflag[ibody][1]*langextra[ibody][4]; + torque[ibody][2] = all[ibody][5] + tflag[ibody][2]*langextra[ibody][5]; } // add gravity force to COM of each body diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp index 0aa5f99765..148a532d41 100644 --- a/src/RIGID/fix_rigid_nh.cpp +++ b/src/RIGID/fix_rigid_nh.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp index b599868ecd..17e5d30aaf 100644 --- a/src/RIGID/fix_rigid_nh_small.cpp +++ b/src/RIGID/fix_rigid_nh_small.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nph.cpp b/src/RIGID/fix_rigid_nph.cpp index 5c3b5390aa..a2eb079f5c 100644 --- a/src/RIGID/fix_rigid_nph.cpp +++ b/src/RIGID/fix_rigid_nph.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nph_small.cpp b/src/RIGID/fix_rigid_nph_small.cpp index 7769ced807..414e408a9a 100644 --- a/src/RIGID/fix_rigid_nph_small.cpp +++ b/src/RIGID/fix_rigid_nph_small.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_npt.cpp b/src/RIGID/fix_rigid_npt.cpp index 5f3fde669c..e50b1a5045 100644 --- a/src/RIGID/fix_rigid_npt.cpp +++ b/src/RIGID/fix_rigid_npt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_npt_small.cpp b/src/RIGID/fix_rigid_npt_small.cpp index d3bd5b8f57..efb9c414f6 100644 --- a/src/RIGID/fix_rigid_npt_small.cpp +++ b/src/RIGID/fix_rigid_npt_small.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nve.cpp b/src/RIGID/fix_rigid_nve.cpp index 731940b648..b4c52c7774 100644 --- a/src/RIGID/fix_rigid_nve.cpp +++ b/src/RIGID/fix_rigid_nve.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nve_small.cpp b/src/RIGID/fix_rigid_nve_small.cpp index 25ec723464..106d23d34a 100644 --- a/src/RIGID/fix_rigid_nve_small.cpp +++ b/src/RIGID/fix_rigid_nve_small.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nvt.cpp b/src/RIGID/fix_rigid_nvt.cpp index f7723d03c8..dd930a6766 100644 --- a/src/RIGID/fix_rigid_nvt.cpp +++ b/src/RIGID/fix_rigid_nvt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_nvt_small.cpp b/src/RIGID/fix_rigid_nvt_small.cpp index 42fd31537b..0bcebd866d 100644 --- a/src/RIGID/fix_rigid_nvt_small.cpp +++ b/src/RIGID/fix_rigid_nvt_small.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index 7699e49c41..e867e5bb68 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -875,6 +875,11 @@ void FixRigidSmall::apply_langevin_thermostat() // convert langevin torques from body frame back to space frame MathExtra::matvec(ex_space,ey_space,ez_space,tbody,&langextra[ibody][3]); + + // enforce 2d motion + + if (domain->dimension == 2) + langextra[ibody][2] = langextra[ibody][3] = langextra[ibody][4] = 0.0; } } diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 564a66273e..90f09ac1b8 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -2536,13 +2536,13 @@ void FixShake::stats() auto mesg = fmt::format("SHAKE stats (type/ave/delta/count) on step {}\n", update->ntimestep); for (i = 1; i < nb; i++) { - const auto bcnt = b_count_all[i]; + const auto bcnt = b_count_all[i]/2; if (bcnt) mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i, b_ave_all[i]/bcnt,b_max_all[i]-b_min_all[i],bcnt); } for (i = 1; i < na; i++) { - const auto acnt = a_count_all[i]; + const auto acnt = a_count_all[i]/3; if (acnt) mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i, a_ave_all[i]/acnt,a_max_all[i]-a_min_all[i],acnt); diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp index 428dfc67e4..f15831a498 100644 --- a/src/SHOCK/fix_append_atoms.cpp +++ b/src/SHOCK/fix_append_atoms.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp index 1b2e73726b..dabe4c425c 100644 --- a/src/SHOCK/fix_msst.cpp +++ b/src/SHOCK/fix_msst.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_nphug.cpp b/src/SHOCK/fix_nphug.cpp index 20fa909af2..b8df9d7014 100644 --- a/src/SHOCK/fix_nphug.cpp +++ b/src/SHOCK/fix_nphug.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SHOCK/fix_wall_piston.cpp b/src/SHOCK/fix_wall_piston.cpp index b375370226..bddfcaa3cb 100644 --- a/src/SHOCK/fix_wall_piston.cpp +++ b/src/SHOCK/fix_wall_piston.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_sna_atom.cpp b/src/SNAP/compute_sna_atom.cpp index 66d6abfb78..d96849915f 100644 --- a/src/SNAP/compute_sna_atom.cpp +++ b/src/SNAP/compute_sna_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_snad_atom.cpp b/src/SNAP/compute_snad_atom.cpp index e08679a374..35cbb9225c 100644 --- a/src/SNAP/compute_snad_atom.cpp +++ b/src/SNAP/compute_snad_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index 5537d2c933..9f25fdbff9 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/compute_snav_atom.cpp b/src/SNAP/compute_snav_atom.cpp index cace5e532f..3772a92ad7 100644 --- a/src/SNAP/compute_snav_atom.cpp +++ b/src/SNAP/compute_snav_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index e3b8fdfa98..e6ff85b4b6 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp index ae250c6f76..6d4197b59b 100644 --- a/src/SNAP/sna.cpp +++ b/src/SNAP/sna.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index ae73d65f1c..c15cf0fd7c 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 32f9e73518..589652035b 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index 2b3aa363f6..6ebddff602 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp index d207979732..935365ce1b 100644 --- a/src/SPIN/fix_neb_spin.cpp +++ b/src/SPIN/fix_neb_spin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 364994741e..6d4ff8bedd 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index f4dfddd3ca..81fb0ed9eb 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/fix_setforce_spin.cpp b/src/SPIN/fix_setforce_spin.cpp index 1f38ee43ec..d3114d052c 100644 --- a/src/SPIN/fix_setforce_spin.cpp +++ b/src/SPIN/fix_setforce_spin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index f36f11f2a9..3bcb356fe1 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp index 817c149390..094986dc7b 100644 --- a/src/SPIN/min_spin_cg.cpp +++ b/src/SPIN/min_spin_cg.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp index edabcf6bbf..b11cdf16f3 100644 --- a/src/SPIN/min_spin_lbfgs.cpp +++ b/src/SPIN/min_spin_lbfgs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index 31122ec678..2aa1b7f84d 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index 53dd6530bf..c57feb8390 100644 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index b482792e12..034564a5ca 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index 364c2025c8..2efc19d599 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index e2ddd708df..0f21f6c355 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index ba9bddb7c8..8709018532 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index 849590bad2..1323c123db 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 1e50ee48a6..50634fed8e 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp index 50a27b5fae..dfccfe4c92 100644 --- a/src/SRD/fix_srd.cpp +++ b/src/SRD/fix_srd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/SRD/fix_wall_srd.cpp b/src/SRD/fix_wall_srd.cpp index aa8a4140ab..12e2cfecaf 100644 --- a/src/SRD/fix_wall_srd.cpp +++ b/src/SRD/fix_wall_srd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ADIOS/dump_atom_adios.cpp b/src/USER-ADIOS/dump_atom_adios.cpp index fe6c67f60f..e08485b0fa 100644 --- a/src/USER-ADIOS/dump_atom_adios.cpp +++ b/src/USER-ADIOS/dump_atom_adios.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ADIOS/dump_custom_adios.cpp b/src/USER-ADIOS/dump_custom_adios.cpp index 145b3ac3e5..8fbce9f847 100644 --- a/src/USER-ADIOS/dump_custom_adios.cpp +++ b/src/USER-ADIOS/dump_custom_adios.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ADIOS/reader_adios.cpp b/src/USER-ADIOS/reader_adios.cpp index 89a9ae698a..2acf6dedfa 100644 --- a/src/USER-ADIOS/reader_adios.cpp +++ b/src/USER-ADIOS/reader_adios.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-ATC/fix_atc.cpp b/src/USER-ATC/fix_atc.cpp index 1e1f11b5a7..cf7339c75d 100644 --- a/src/USER-ATC/fix_atc.cpp +++ b/src/USER-ATC/fix_atc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp index 4b7575d2dd..49b13c28ae 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.cpp +++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-AWPMD/fix_nve_awpmd.cpp b/src/USER-AWPMD/fix_nve_awpmd.cpp index e68f096ab1..2b837b8905 100644 --- a/src/USER-AWPMD/fix_nve_awpmd.cpp +++ b/src/USER-AWPMD/fix_nve_awpmd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp index 870a154073..c714f4e8ab 100644 --- a/src/USER-AWPMD/pair_awpmd_cut.cpp +++ b/src/USER-AWPMD/pair_awpmd_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BOCS/compute_pressure_bocs.cpp b/src/USER-BOCS/compute_pressure_bocs.cpp index b91a790d15..856dc3d6f5 100644 --- a/src/USER-BOCS/compute_pressure_bocs.cpp +++ b/src/USER-BOCS/compute_pressure_bocs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-BOCS/fix_bocs.cpp b/src/USER-BOCS/fix_bocs.cpp index d9715362c1..b3cf98a8f5 100644 --- a/src/USER-BOCS/fix_bocs.cpp +++ b/src/USER-BOCS/fix_bocs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/bond_oxdna2_fene.cpp b/src/USER-CGDNA/bond_oxdna2_fene.cpp index 682f325345..b846e52ddc 100644 --- a/src/USER-CGDNA/bond_oxdna2_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna2_fene.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index f135c6b7ef..522ea2a745 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/bond_oxrna2_fene.cpp b/src/USER-CGDNA/bond_oxrna2_fene.cpp index 2dee1224d3..9aaf7fe036 100644 --- a/src/USER-CGDNA/bond_oxrna2_fene.cpp +++ b/src/USER-CGDNA/bond_oxrna2_fene.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/fix_nve_dot.cpp b/src/USER-CGDNA/fix_nve_dot.cpp index ff8e1c0ee2..8bc60d6edc 100644 --- a/src/USER-CGDNA/fix_nve_dot.cpp +++ b/src/USER-CGDNA/fix_nve_dot.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/fix_nve_dotc_langevin.cpp b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp index 17b1fb7b42..008902dce1 100644 --- a/src/USER-CGDNA/fix_nve_dotc_langevin.cpp +++ b/src/USER-CGDNA/fix_nve_dotc_langevin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp index 6ddf03518c..273060612d 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp index 1c4bd3bf09..f210fe3b65 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.cpp +++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna2_excv.cpp b/src/USER-CGDNA/pair_oxdna2_excv.cpp index dd0f6c9d68..173c3d28db 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna2_excv.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp index 3a1ee3d127..0a4a4f8ed8 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp index 64881cae22..0f5dc54354 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna_excv.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp index 009b967173..455c26f188 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.cpp +++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp index 87b22f4468..1a84003493 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.cpp +++ b/src/USER-CGDNA/pair_oxdna_stk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp index 29c78c103a..76b67d0baa 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_dh.cpp b/src/USER-CGDNA/pair_oxrna2_dh.cpp index 7cc785ad39..2f7257a143 100644 --- a/src/USER-CGDNA/pair_oxrna2_dh.cpp +++ b/src/USER-CGDNA/pair_oxrna2_dh.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_excv.cpp b/src/USER-CGDNA/pair_oxrna2_excv.cpp index af9fdaaaa1..254c50d96d 100644 --- a/src/USER-CGDNA/pair_oxrna2_excv.cpp +++ b/src/USER-CGDNA/pair_oxrna2_excv.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_hbond.cpp b/src/USER-CGDNA/pair_oxrna2_hbond.cpp index 08e1b1d737..7e6dc32b2e 100644 --- a/src/USER-CGDNA/pair_oxrna2_hbond.cpp +++ b/src/USER-CGDNA/pair_oxrna2_hbond.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_stk.cpp b/src/USER-CGDNA/pair_oxrna2_stk.cpp index fff552908e..fdd1f863f4 100644 --- a/src/USER-CGDNA/pair_oxrna2_stk.cpp +++ b/src/USER-CGDNA/pair_oxrna2_stk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.cpp b/src/USER-CGDNA/pair_oxrna2_xstk.cpp index 9fe4bebab8..81b8c92780 100644 --- a/src/USER-CGDNA/pair_oxrna2_xstk.cpp +++ b/src/USER-CGDNA/pair_oxrna2_xstk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/angle_sdk.cpp b/src/USER-CGSDK/angle_sdk.cpp index bdcb03c3c3..16caa00d21 100644 --- a/src/USER-CGSDK/angle_sdk.cpp +++ b/src/USER-CGSDK/angle_sdk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/pair_lj_sdk.cpp b/src/USER-CGSDK/pair_lj_sdk.cpp index 6c3e15089f..beac894cc8 100644 --- a/src/USER-CGSDK/pair_lj_sdk.cpp +++ b/src/USER-CGSDK/pair_lj_sdk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp index 2e21bdd102..7136aa381f 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp +++ b/src/USER-CGSDK/pair_lj_sdk_coul_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp index 9818b7c51c..2e94fe815d 100644 --- a/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp +++ b/src/USER-CGSDK/pair_lj_sdk_coul_msm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp index 6a86ae5959..4d47f19ccc 100644 --- a/src/USER-COLVARS/fix_colvars.cpp +++ b/src/USER-COLVARS/fix_colvars.cpp @@ -9,7 +9,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-COLVARS/group_ndx.cpp b/src/USER-COLVARS/group_ndx.cpp index 37b853ba96..c5f40c41e5 100644 --- a/src/USER-COLVARS/group_ndx.cpp +++ b/src/USER-COLVARS/group_ndx.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-COLVARS/ndx_group.cpp b/src/USER-COLVARS/ndx_group.cpp index e09084ebfd..bf1c5d060a 100644 --- a/src/USER-COLVARS/ndx_group.cpp +++ b/src/USER-COLVARS/ndx_group.cpp @@ -2,7 +2,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/compute_saed.cpp b/src/USER-DIFFRACTION/compute_saed.cpp index f35ea66796..b0c52b06fc 100644 --- a/src/USER-DIFFRACTION/compute_saed.cpp +++ b/src/USER-DIFFRACTION/compute_saed.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/compute_xrd.cpp b/src/USER-DIFFRACTION/compute_xrd.cpp index 633467fe36..c168b032ca 100644 --- a/src/USER-DIFFRACTION/compute_xrd.cpp +++ b/src/USER-DIFFRACTION/compute_xrd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.cpp b/src/USER-DIFFRACTION/fix_saed_vtk.cpp index b39bc7ab99..e5480bfd33 100644 --- a/src/USER-DIFFRACTION/fix_saed_vtk.cpp +++ b/src/USER-DIFFRACTION/fix_saed_vtk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp index aac08ced20..0560d190d2 100644 --- a/src/USER-DPD/atom_vec_dpd.cpp +++ b/src/USER-DPD/atom_vec_dpd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/compute_dpd.cpp b/src/USER-DPD/compute_dpd.cpp index 97e12d5cb4..e92be891f1 100644 --- a/src/USER-DPD/compute_dpd.cpp +++ b/src/USER-DPD/compute_dpd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/compute_dpd_atom.cpp b/src/USER-DPD/compute_dpd_atom.cpp index 95141e2de2..ae6b6217a3 100644 --- a/src/USER-DPD/compute_dpd_atom.cpp +++ b/src/USER-DPD/compute_dpd_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_dpd_energy.cpp b/src/USER-DPD/fix_dpd_energy.cpp index 674bf0e13d..9bbd9f59d8 100644 --- a/src/USER-DPD/fix_dpd_energy.cpp +++ b/src/USER-DPD/fix_dpd_energy.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_eos_cv.cpp b/src/USER-DPD/fix_eos_cv.cpp index db9b877b1c..dabcfec46a 100644 --- a/src/USER-DPD/fix_eos_cv.cpp +++ b/src/USER-DPD/fix_eos_cv.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_eos_table.cpp b/src/USER-DPD/fix_eos_table.cpp index 00cbda1671..b827c1e42f 100644 --- a/src/USER-DPD/fix_eos_table.cpp +++ b/src/USER-DPD/fix_eos_table.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp index d01b2015d2..6193effe62 100644 --- a/src/USER-DPD/fix_eos_table_rx.cpp +++ b/src/USER-DPD/fix_eos_table_rx.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 07d39d0de7..4f7edfe14a 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 6db13d3943..98e043fe08 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 21d630e789..81eeb68ceb 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index e7adb891fd..2c57367b20 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp index 9953fca62c..803a80f3e3 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp index 4dd3c4a5fe..c20dabe28f 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index 822444f8c5..4feb5a53ce 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 094e5732c7..98eb4e8315 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 9d7fcc1ab2..fa28c75f6c 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_multi_lucy.cpp b/src/USER-DPD/pair_multi_lucy.cpp index a266e94ccb..4be155e81b 100644 --- a/src/USER-DPD/pair_multi_lucy.cpp +++ b/src/USER-DPD/pair_multi_lucy.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index d8356d20c4..c4cc537b18 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index 05467346c8..c418ebd4b3 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/compute_temp_drude.cpp b/src/USER-DRUDE/compute_temp_drude.cpp index 1c60805db2..b2e07bd68d 100644 --- a/src/USER-DRUDE/compute_temp_drude.cpp +++ b/src/USER-DRUDE/compute_temp_drude.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_drude.cpp b/src/USER-DRUDE/fix_drude.cpp index 509281700f..a9ef35cb1f 100644 --- a/src/USER-DRUDE/fix_drude.cpp +++ b/src/USER-DRUDE/fix_drude.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_drude_transform.cpp b/src/USER-DRUDE/fix_drude_transform.cpp index fc89367323..659984131c 100644 --- a/src/USER-DRUDE/fix_drude_transform.cpp +++ b/src/USER-DRUDE/fix_drude_transform.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/fix_langevin_drude.cpp b/src/USER-DRUDE/fix_langevin_drude.cpp index 3fd017444e..2b45862868 100644 --- a/src/USER-DRUDE/fix_langevin_drude.cpp +++ b/src/USER-DRUDE/fix_langevin_drude.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/pair_coul_tt.cpp b/src/USER-DRUDE/pair_coul_tt.cpp index b417c0660b..a051b6e3c6 100644 --- a/src/USER-DRUDE/pair_coul_tt.cpp +++ b/src/USER-DRUDE/pair_coul_tt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp index c6662c423d..6046061aa5 100644 --- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp +++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp index e9c4f396d0..d95309406a 100644 --- a/src/USER-DRUDE/pair_thole.cpp +++ b/src/USER-DRUDE/pair_thole.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp index 5ddc8a91b9..8bf0ee1a6b 100644 --- a/src/USER-EFF/atom_vec_electron.cpp +++ b/src/USER-EFF/atom_vec_electron.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_ke_atom_eff.cpp b/src/USER-EFF/compute_ke_atom_eff.cpp index e25f239adc..e8ddba137e 100644 --- a/src/USER-EFF/compute_ke_atom_eff.cpp +++ b/src/USER-EFF/compute_ke_atom_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_ke_eff.cpp b/src/USER-EFF/compute_ke_eff.cpp index d1781b75f7..6250fc74a6 100644 --- a/src/USER-EFF/compute_ke_eff.cpp +++ b/src/USER-EFF/compute_ke_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp index 979b47f50c..8baea0ac95 100644 --- a/src/USER-EFF/compute_temp_deform_eff.cpp +++ b/src/USER-EFF/compute_temp_deform_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp index 174f032b83..33876a3d95 100644 --- a/src/USER-EFF/compute_temp_eff.cpp +++ b/src/USER-EFF/compute_temp_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp index f7c1bd5b68..645281d45a 100644 --- a/src/USER-EFF/compute_temp_region_eff.cpp +++ b/src/USER-EFF/compute_temp_region_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_langevin_eff.cpp b/src/USER-EFF/fix_langevin_eff.cpp index a0aabb68a0..1a49a203d9 100644 --- a/src/USER-EFF/fix_langevin_eff.cpp +++ b/src/USER-EFF/fix_langevin_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nh_eff.cpp b/src/USER-EFF/fix_nh_eff.cpp index d5b574510c..34a4767b84 100644 --- a/src/USER-EFF/fix_nh_eff.cpp +++ b/src/USER-EFF/fix_nh_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nph_eff.cpp b/src/USER-EFF/fix_nph_eff.cpp index 28ebc620f9..2478211c77 100644 --- a/src/USER-EFF/fix_nph_eff.cpp +++ b/src/USER-EFF/fix_nph_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_npt_eff.cpp b/src/USER-EFF/fix_npt_eff.cpp index 6aac7f3734..98b76b1b43 100644 --- a/src/USER-EFF/fix_npt_eff.cpp +++ b/src/USER-EFF/fix_npt_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nve_eff.cpp b/src/USER-EFF/fix_nve_eff.cpp index f32a45fd46..58acdcc258 100644 --- a/src/USER-EFF/fix_nve_eff.cpp +++ b/src/USER-EFF/fix_nve_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nvt_eff.cpp b/src/USER-EFF/fix_nvt_eff.cpp index 8516accd31..8f37cbf2b1 100644 --- a/src/USER-EFF/fix_nvt_eff.cpp +++ b/src/USER-EFF/fix_nvt_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_nvt_sllod_eff.cpp b/src/USER-EFF/fix_nvt_sllod_eff.cpp index 02a463b3ba..b5d40251bf 100644 --- a/src/USER-EFF/fix_nvt_sllod_eff.cpp +++ b/src/USER-EFF/fix_nvt_sllod_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/fix_temp_rescale_eff.cpp b/src/USER-EFF/fix_temp_rescale_eff.cpp index a013270049..b8a614ae6e 100644 --- a/src/USER-EFF/fix_temp_rescale_eff.cpp +++ b/src/USER-EFF/fix_temp_rescale_eff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp index 57435b68de..63c6c6f46a 100644 --- a/src/USER-EFF/pair_eff_cut.cpp +++ b/src/USER-EFF/pair_eff_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp index 6ecf0795d7..d1c6353c89 100644 --- a/src/USER-FEP/compute_fep.cpp +++ b/src/USER-FEP/compute_fep.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp index ca9088836d..48cc65fd8a 100644 --- a/src/USER-FEP/fix_adapt_fep.cpp +++ b/src/USER-FEP/fix_adapt_fep.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_coul_cut_soft.cpp b/src/USER-FEP/pair_coul_cut_soft.cpp index a68c136993..3540fb0504 100644 --- a/src/USER-FEP/pair_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_coul_cut_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_coul_long_soft.cpp b/src/USER-FEP/pair_coul_long_soft.cpp index 2749fe8c71..7f098f8b67 100644 --- a/src/USER-FEP/pair_coul_long_soft.cpp +++ b/src/USER-FEP/pair_coul_long_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp index e6783b0228..6458bfe276 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp index f8719b8900..7e9f210905 100644 --- a/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_coul_cut_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp index 9741dd24ca..90f65c9ae5 100644 --- a/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_coul_long_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_class2_soft.cpp b/src/USER-FEP/pair_lj_class2_soft.cpp index 81319d715c..716bf890cf 100644 --- a/src/USER-FEP/pair_lj_class2_soft.cpp +++ b/src/USER-FEP/pair_lj_class2_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp index 53f39523e1..f776944ee3 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp index 61db28fe16..67b1c6086c 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp index 589e036420..6d292acbb3 100644 --- a/src/USER-FEP/pair_lj_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp index 748c616d64..0cc21f73a8 100644 --- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_morse_soft.cpp b/src/USER-FEP/pair_morse_soft.cpp index 5154907ec3..f7216829d6 100644 --- a/src/USER-FEP/pair_morse_soft.cpp +++ b/src/USER-FEP/pair_morse_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-FEP/pair_tip4p_long_soft.cpp b/src/USER-FEP/pair_tip4p_long_soft.cpp index 18e2667150..216276ebf1 100644 --- a/src/USER-FEP/pair_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_tip4p_long_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-H5MD/dump_h5md.cpp b/src/USER-H5MD/dump_h5md.cpp index 11a4906263..d22f31bbe2 100644 --- a/src/USER-H5MD/dump_h5md.cpp +++ b/src/USER-H5MD/dump_h5md.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/angle_charmm_intel.cpp b/src/USER-INTEL/angle_charmm_intel.cpp index 7aad7f754a..bab6333580 100644 --- a/src/USER-INTEL/angle_charmm_intel.cpp +++ b/src/USER-INTEL/angle_charmm_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/angle_harmonic_intel.cpp b/src/USER-INTEL/angle_harmonic_intel.cpp index 290f7320b1..e3b310558e 100644 --- a/src/USER-INTEL/angle_harmonic_intel.cpp +++ b/src/USER-INTEL/angle_harmonic_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/bond_fene_intel.cpp b/src/USER-INTEL/bond_fene_intel.cpp index 6b458aeefb..073d3b2b2e 100644 --- a/src/USER-INTEL/bond_fene_intel.cpp +++ b/src/USER-INTEL/bond_fene_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/bond_harmonic_intel.cpp b/src/USER-INTEL/bond_harmonic_intel.cpp index 84d94b8f3d..2697182c1d 100644 --- a/src/USER-INTEL/bond_harmonic_intel.cpp +++ b/src/USER-INTEL/bond_harmonic_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_charmm_intel.cpp b/src/USER-INTEL/dihedral_charmm_intel.cpp index ddfa0c1228..fb9e8781b1 100644 --- a/src/USER-INTEL/dihedral_charmm_intel.cpp +++ b/src/USER-INTEL/dihedral_charmm_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_fourier_intel.cpp b/src/USER-INTEL/dihedral_fourier_intel.cpp index 67b82b62bf..c06eb4823b 100644 --- a/src/USER-INTEL/dihedral_fourier_intel.cpp +++ b/src/USER-INTEL/dihedral_fourier_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_harmonic_intel.cpp b/src/USER-INTEL/dihedral_harmonic_intel.cpp index ea9bc33c57..cfa8d8fda1 100644 --- a/src/USER-INTEL/dihedral_harmonic_intel.cpp +++ b/src/USER-INTEL/dihedral_harmonic_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/dihedral_opls_intel.cpp b/src/USER-INTEL/dihedral_opls_intel.cpp index fa8fd53def..ec28d5ea9d 100644 --- a/src/USER-INTEL/dihedral_opls_intel.cpp +++ b/src/USER-INTEL/dihedral_opls_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp index de1f947bc2..95c2ec320a 100644 --- a/src/USER-INTEL/fix_intel.cpp +++ b/src/USER-INTEL/fix_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nh_intel.cpp b/src/USER-INTEL/fix_nh_intel.cpp index 2122bfd370..19245cccbf 100644 --- a/src/USER-INTEL/fix_nh_intel.cpp +++ b/src/USER-INTEL/fix_nh_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_npt_intel.cpp b/src/USER-INTEL/fix_npt_intel.cpp index bc0d297078..4d69e80515 100644 --- a/src/USER-INTEL/fix_npt_intel.cpp +++ b/src/USER-INTEL/fix_npt_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nve_asphere_intel.cpp b/src/USER-INTEL/fix_nve_asphere_intel.cpp index 55e51227f4..87a1731b50 100644 --- a/src/USER-INTEL/fix_nve_asphere_intel.cpp +++ b/src/USER-INTEL/fix_nve_asphere_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nve_intel.cpp b/src/USER-INTEL/fix_nve_intel.cpp index f5d0513b65..713a5eea55 100644 --- a/src/USER-INTEL/fix_nve_intel.cpp +++ b/src/USER-INTEL/fix_nve_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nvt_intel.cpp b/src/USER-INTEL/fix_nvt_intel.cpp index 547039ff23..b9ceea4c71 100644 --- a/src/USER-INTEL/fix_nvt_intel.cpp +++ b/src/USER-INTEL/fix_nvt_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/fix_nvt_sllod_intel.cpp b/src/USER-INTEL/fix_nvt_sllod_intel.cpp index 4382542710..3880adc055 100644 --- a/src/USER-INTEL/fix_nvt_sllod_intel.cpp +++ b/src/USER-INTEL/fix_nvt_sllod_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/improper_cvff_intel.cpp b/src/USER-INTEL/improper_cvff_intel.cpp index ba5ff79cd5..7f8b9ba21d 100644 --- a/src/USER-INTEL/improper_cvff_intel.cpp +++ b/src/USER-INTEL/improper_cvff_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/improper_harmonic_intel.cpp b/src/USER-INTEL/improper_harmonic_intel.cpp index 8da3c67022..8615912e01 100644 --- a/src/USER-INTEL/improper_harmonic_intel.cpp +++ b/src/USER-INTEL/improper_harmonic_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/intel_buffers.cpp b/src/USER-INTEL/intel_buffers.cpp index 168074eb3e..925900875f 100644 --- a/src/USER-INTEL/intel_buffers.cpp +++ b/src/USER-INTEL/intel_buffers.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/nbin_intel.cpp b/src/USER-INTEL/nbin_intel.cpp index bf5377b946..a13585882f 100644 --- a/src/USER-INTEL/nbin_intel.cpp +++ b/src/USER-INTEL/nbin_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp index 50a3586d31..2475b69b8f 100644 --- a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp +++ b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_full_bin_intel.cpp b/src/USER-INTEL/npair_full_bin_intel.cpp index c4433ba16c..2ef9924a9e 100644 --- a/src/USER-INTEL/npair_full_bin_intel.cpp +++ b/src/USER-INTEL/npair_full_bin_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_intel.cpp index 55bac4cdb7..0d2e6178ea 100644 --- a/src/USER-INTEL/npair_half_bin_newton_intel.cpp +++ b/src/USER-INTEL/npair_half_bin_newton_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp index d5384904e5..15d4766126 100644 --- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp +++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_halffull_newton_intel.cpp b/src/USER-INTEL/npair_halffull_newton_intel.cpp index dd11802797..de0fa9c17d 100644 --- a/src/USER-INTEL/npair_halffull_newton_intel.cpp +++ b/src/USER-INTEL/npair_halffull_newton_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp index 29c4f3bd67..5c6a0cf1b5 100644 --- a/src/USER-INTEL/npair_intel.cpp +++ b/src/USER-INTEL/npair_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/npair_skip_intel.cpp b/src/USER-INTEL/npair_skip_intel.cpp index df09829c86..5d88fe511d 100644 --- a/src/USER-INTEL/npair_skip_intel.cpp +++ b/src/USER-INTEL/npair_skip_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_airebo_intel.cpp b/src/USER-INTEL/pair_airebo_intel.cpp index d5192f2008..a25a2d403d 100644 --- a/src/USER-INTEL/pair_airebo_intel.cpp +++ b/src/USER-INTEL/pair_airebo_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_airebo_morse_intel.cpp b/src/USER-INTEL/pair_airebo_morse_intel.cpp index a99ab913ba..f17dacd8e2 100644 --- a/src/USER-INTEL/pair_airebo_morse_intel.cpp +++ b/src/USER-INTEL/pair_airebo_morse_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp index 41af529cab..80993f212e 100644 --- a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp +++ b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.cpp b/src/USER-INTEL/pair_buck_coul_long_intel.cpp index 11ee79e5f2..6ab255d5d7 100644 --- a/src/USER-INTEL/pair_buck_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_buck_coul_long_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_buck_intel.cpp b/src/USER-INTEL/pair_buck_intel.cpp index b4f57d2fae..95b37796ba 100644 --- a/src/USER-INTEL/pair_buck_intel.cpp +++ b/src/USER-INTEL/pair_buck_intel.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_dpd_intel.cpp b/src/USER-INTEL/pair_dpd_intel.cpp index 40b6c891d0..5adcb4c6ea 100644 --- a/src/USER-INTEL/pair_dpd_intel.cpp +++ b/src/USER-INTEL/pair_dpd_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/pair_eam_alloy_intel.cpp b/src/USER-INTEL/pair_eam_alloy_intel.cpp index e208212d79..0da792b4e0 100644 --- a/src/USER-INTEL/pair_eam_alloy_intel.cpp +++ b/src/USER-INTEL/pair_eam_alloy_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_eam_fs_intel.cpp b/src/USER-INTEL/pair_eam_fs_intel.cpp index 6e17d3d552..8b1437203f 100644 --- a/src/USER-INTEL/pair_eam_fs_intel.cpp +++ b/src/USER-INTEL/pair_eam_fs_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp index 561621a388..6ebd7abe3d 100644 --- a/src/USER-INTEL/pair_eam_intel.cpp +++ b/src/USER-INTEL/pair_eam_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp index 423631ae87..a9aa00340e 100644 --- a/src/USER-INTEL/pair_gayberne_intel.cpp +++ b/src/USER-INTEL/pair_gayberne_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp index 71f2e24557..bf55a53981 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp index 8f106d8607..2f375fd08c 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp index ead3d5b5b4..fa3cfd7bc3 100644 --- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp index 281eef52db..426abb7660 100644 --- a/src/USER-INTEL/pair_lj_cut_intel.cpp +++ b/src/USER-INTEL/pair_lj_cut_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp index ccde2d3a57..3292ea463d 100644 --- a/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_long_coul_long_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_rebo_intel.cpp b/src/USER-INTEL/pair_rebo_intel.cpp index d067005cfd..d5661b5489 100644 --- a/src/USER-INTEL/pair_rebo_intel.cpp +++ b/src/USER-INTEL/pair_rebo_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp index d2a481a76e..1af8d3e972 100644 --- a/src/USER-INTEL/pair_sw_intel.cpp +++ b/src/USER-INTEL/pair_sw_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pair_tersoff_intel.cpp b/src/USER-INTEL/pair_tersoff_intel.cpp index db24692b6d..b86be522bf 100644 --- a/src/USER-INTEL/pair_tersoff_intel.cpp +++ b/src/USER-INTEL/pair_tersoff_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pppm_disp_intel.cpp b/src/USER-INTEL/pppm_disp_intel.cpp index 8e958bf23b..5a119e4470 100644 --- a/src/USER-INTEL/pppm_disp_intel.cpp +++ b/src/USER-INTEL/pppm_disp_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/pppm_intel.cpp b/src/USER-INTEL/pppm_intel.cpp index 1a09522a2a..9b112a0b27 100644 --- a/src/USER-INTEL/pppm_intel.cpp +++ b/src/USER-INTEL/pppm_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp index 6b55b92fef..aef5ad5b45 100644 --- a/src/USER-INTEL/verlet_lrt_intel.cpp +++ b/src/USER-INTEL/verlet_lrt_intel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp index ce51757c68..bf67502759 100644 --- a/src/USER-LB/fix_lb_fluid.cpp +++ b/src/USER-LB/fix_lb_fluid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_momentum.cpp b/src/USER-LB/fix_lb_momentum.cpp index 0a307790d5..81acdbef45 100644 --- a/src/USER-LB/fix_lb_momentum.cpp +++ b/src/USER-LB/fix_lb_momentum.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_pc.cpp b/src/USER-LB/fix_lb_pc.cpp index 0b45770ceb..07d311cc55 100644 --- a/src/USER-LB/fix_lb_pc.cpp +++ b/src/USER-LB/fix_lb_pc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp index b0edbc63f3..dd4b7b8647 100644 --- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp +++ b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-LB/fix_lb_viscous.cpp b/src/USER-LB/fix_lb_viscous.cpp index 602ec29f00..d796942941 100644 --- a/src/USER-LB/fix_lb_viscous.cpp +++ b/src/USER-LB/fix_lb_viscous.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/fix_manifoldforce.cpp b/src/USER-MANIFOLD/fix_manifoldforce.cpp index 3193b23d6e..37f9fac522 100644 --- a/src/USER-MANIFOLD/fix_manifoldforce.cpp +++ b/src/USER-MANIFOLD/fix_manifoldforce.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp index abe903125b..49f24fb5b6 100644 --- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp +++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- Lammps - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp index f07e414ac9..76f6ddb3df 100644 --- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp +++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- Lammps - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MANIFOLD/manifold_factory.cpp b/src/USER-MANIFOLD/manifold_factory.cpp index fe9b7615b3..9cc2c3d24d 100644 --- a/src/USER-MANIFOLD/manifold_factory.cpp +++ b/src/USER-MANIFOLD/manifold_factory.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- Lammps - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_dens_final.cpp b/src/USER-MEAMC/meam_dens_final.cpp index 02c461e6b7..fe4308567d 100644 --- a/src/USER-MEAMC/meam_dens_final.cpp +++ b/src/USER-MEAMC/meam_dens_final.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_dens_init.cpp b/src/USER-MEAMC/meam_dens_init.cpp index 7a5ee7a651..662838f8f7 100644 --- a/src/USER-MEAMC/meam_dens_init.cpp +++ b/src/USER-MEAMC/meam_dens_init.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_force.cpp b/src/USER-MEAMC/meam_force.cpp index eba4f79ea9..5f53299518 100644 --- a/src/USER-MEAMC/meam_force.cpp +++ b/src/USER-MEAMC/meam_force.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_funcs.cpp b/src/USER-MEAMC/meam_funcs.cpp index 0a632bc40a..7f4067a1e5 100644 --- a/src/USER-MEAMC/meam_funcs.cpp +++ b/src/USER-MEAMC/meam_funcs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_impl.cpp b/src/USER-MEAMC/meam_impl.cpp index 147be92463..474db275fd 100644 --- a/src/USER-MEAMC/meam_impl.cpp +++ b/src/USER-MEAMC/meam_impl.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_setup_done.cpp b/src/USER-MEAMC/meam_setup_done.cpp index f8703f10e5..84a11c607b 100644 --- a/src/USER-MEAMC/meam_setup_done.cpp +++ b/src/USER-MEAMC/meam_setup_done.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_setup_global.cpp b/src/USER-MEAMC/meam_setup_global.cpp index 93b866a14f..f48deb34b1 100644 --- a/src/USER-MEAMC/meam_setup_global.cpp +++ b/src/USER-MEAMC/meam_setup_global.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/meam_setup_param.cpp b/src/USER-MEAMC/meam_setup_param.cpp index f2c44504de..bed769c770 100644 --- a/src/USER-MEAMC/meam_setup_param.cpp +++ b/src/USER-MEAMC/meam_setup_param.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index 4c4a3dcf62..e99c17cb31 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/atom_vec_edpd.cpp b/src/USER-MESODPD/atom_vec_edpd.cpp index 84e7d0f1be..ddeabd54db 100644 --- a/src/USER-MESODPD/atom_vec_edpd.cpp +++ b/src/USER-MESODPD/atom_vec_edpd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/atom_vec_mdpd.cpp b/src/USER-MESODPD/atom_vec_mdpd.cpp index a77ce72ec1..44543beb61 100644 --- a/src/USER-MESODPD/atom_vec_mdpd.cpp +++ b/src/USER-MESODPD/atom_vec_mdpd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/atom_vec_tdpd.cpp b/src/USER-MESODPD/atom_vec_tdpd.cpp index c95d0f1ed2..67f40967cd 100644 --- a/src/USER-MESODPD/atom_vec_tdpd.cpp +++ b/src/USER-MESODPD/atom_vec_tdpd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/compute_edpd_temp_atom.cpp b/src/USER-MESODPD/compute_edpd_temp_atom.cpp index 02aa3e7311..e7ab79d550 100644 --- a/src/USER-MESODPD/compute_edpd_temp_atom.cpp +++ b/src/USER-MESODPD/compute_edpd_temp_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/compute_tdpd_cc_atom.cpp b/src/USER-MESODPD/compute_tdpd_cc_atom.cpp index d87d645b6e..e4f015db3e 100644 --- a/src/USER-MESODPD/compute_tdpd_cc_atom.cpp +++ b/src/USER-MESODPD/compute_tdpd_cc_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_edpd_source.cpp b/src/USER-MESODPD/fix_edpd_source.cpp index c84f2f29a2..39c250141e 100644 --- a/src/USER-MESODPD/fix_edpd_source.cpp +++ b/src/USER-MESODPD/fix_edpd_source.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_mvv_dpd.cpp b/src/USER-MESODPD/fix_mvv_dpd.cpp index 4e82085baa..d8b36e12f4 100644 --- a/src/USER-MESODPD/fix_mvv_dpd.cpp +++ b/src/USER-MESODPD/fix_mvv_dpd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_mvv_edpd.cpp b/src/USER-MESODPD/fix_mvv_edpd.cpp index a0a4bac0b7..9cb4b86d85 100644 --- a/src/USER-MESODPD/fix_mvv_edpd.cpp +++ b/src/USER-MESODPD/fix_mvv_edpd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_mvv_tdpd.cpp b/src/USER-MESODPD/fix_mvv_tdpd.cpp index 87978eebe3..84a7fdbaf9 100644 --- a/src/USER-MESODPD/fix_mvv_tdpd.cpp +++ b/src/USER-MESODPD/fix_mvv_tdpd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/fix_tdpd_source.cpp b/src/USER-MESODPD/fix_tdpd_source.cpp index 440c5055fb..25a8332e9f 100644 --- a/src/USER-MESODPD/fix_tdpd_source.cpp +++ b/src/USER-MESODPD/fix_tdpd_source.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_edpd.cpp b/src/USER-MESODPD/pair_edpd.cpp index 36ad434f42..c3b4d3b1fe 100644 --- a/src/USER-MESODPD/pair_edpd.cpp +++ b/src/USER-MESODPD/pair_edpd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_mdpd.cpp b/src/USER-MESODPD/pair_mdpd.cpp index 62a2ca8d1c..0506886861 100644 --- a/src/USER-MESODPD/pair_mdpd.cpp +++ b/src/USER-MESODPD/pair_mdpd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_mdpd_rhosum.cpp b/src/USER-MESODPD/pair_mdpd_rhosum.cpp index 2f25177b0a..0f37daacce 100644 --- a/src/USER-MESODPD/pair_mdpd_rhosum.cpp +++ b/src/USER-MESODPD/pair_mdpd_rhosum.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESODPD/pair_tdpd.cpp b/src/USER-MESODPD/pair_tdpd.cpp index b1ffb5ce8d..88d89a860d 100644 --- a/src/USER-MESODPD/pair_tdpd.cpp +++ b/src/USER-MESODPD/pair_tdpd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/atom_vec_mesont.cpp b/src/USER-MESONT/atom_vec_mesont.cpp index 038c88ac3e..89a099273b 100644 --- a/src/USER-MESONT/atom_vec_mesont.cpp +++ b/src/USER-MESONT/atom_vec_mesont.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/compute_mesont.cpp b/src/USER-MESONT/compute_mesont.cpp index 0321be7c56..e78747697e 100644 --- a/src/USER-MESONT/compute_mesont.cpp +++ b/src/USER-MESONT/compute_mesont.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/pair_mesocnt.cpp b/src/USER-MESONT/pair_mesocnt.cpp index a7b4bf0575..b4e21888e0 100644 --- a/src/USER-MESONT/pair_mesocnt.cpp +++ b/src/USER-MESONT/pair_mesocnt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp index 4e5f31c661..b15a1e5b1f 100644 --- a/src/USER-MESONT/pair_mesont_tpm.cpp +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_linalg.cpp b/src/USER-MGPT/mgpt_linalg.cpp index bc15873739..83cc71111f 100644 --- a/src/USER-MGPT/mgpt_linalg.cpp +++ b/src/USER-MGPT/mgpt_linalg.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_readpot.cpp b/src/USER-MGPT/mgpt_readpot.cpp index c5f7c75d73..ef2a347698 100644 --- a/src/USER-MGPT/mgpt_readpot.cpp +++ b/src/USER-MGPT/mgpt_readpot.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/mgpt_splinetab.cpp b/src/USER-MGPT/mgpt_splinetab.cpp index 7cff0e6e2b..28a4cb4e35 100644 --- a/src/USER-MGPT/mgpt_splinetab.cpp +++ b/src/USER-MGPT/mgpt_splinetab.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MGPT/pair_mgpt.cpp b/src/USER-MGPT/pair_mgpt.cpp index dd48295357..c056258127 100644 --- a/src/USER-MGPT/pair_mgpt.cpp +++ b/src/USER-MGPT/pair_mgpt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 7b4662a153..651f039f8a 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -6,7 +6,7 @@ More information about each feature can be found by reading its doc page in the LAMMPS doc directory. The doc page which lists all LAMMPS input script commands is as follows: -doc/Section_commands.html, subsection 3.5 +doc/Commands_all.html User-contributed features are listed at the bottom of the fix, compute, pair, etc sections. diff --git a/src/USER-MISC/angle_cosine_shift.cpp b/src/USER-MISC/angle_cosine_shift.cpp index f6427171a7..6c225b3e6d 100644 --- a/src/USER-MISC/angle_cosine_shift.cpp +++ b/src/USER-MISC/angle_cosine_shift.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_cosine_shift_exp.cpp b/src/USER-MISC/angle_cosine_shift_exp.cpp index 9e98c319f4..330b4fc5b6 100644 --- a/src/USER-MISC/angle_cosine_shift_exp.cpp +++ b/src/USER-MISC/angle_cosine_shift_exp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_dipole.cpp b/src/USER-MISC/angle_dipole.cpp index 6715bd1186..cc63dbc046 100644 --- a/src/USER-MISC/angle_dipole.cpp +++ b/src/USER-MISC/angle_dipole.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_fourier.cpp b/src/USER-MISC/angle_fourier.cpp index fc14736a07..0194626e81 100644 --- a/src/USER-MISC/angle_fourier.cpp +++ b/src/USER-MISC/angle_fourier.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_fourier_simple.cpp b/src/USER-MISC/angle_fourier_simple.cpp index abd02535cf..4a3e64c6a9 100644 --- a/src/USER-MISC/angle_fourier_simple.cpp +++ b/src/USER-MISC/angle_fourier_simple.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/angle_quartic.cpp b/src/USER-MISC/angle_quartic.cpp index 50a73af7b5..7c991e0857 100644 --- a/src/USER-MISC/angle_quartic.cpp +++ b/src/USER-MISC/angle_quartic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_harmonic_shift.cpp b/src/USER-MISC/bond_harmonic_shift.cpp index 28badce911..a4c7d08329 100644 --- a/src/USER-MISC/bond_harmonic_shift.cpp +++ b/src/USER-MISC/bond_harmonic_shift.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_harmonic_shift_cut.cpp b/src/USER-MISC/bond_harmonic_shift_cut.cpp index b875fb71b2..ec7955bb3b 100644 --- a/src/USER-MISC/bond_harmonic_shift_cut.cpp +++ b/src/USER-MISC/bond_harmonic_shift_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/bond_special.cpp b/src/USER-MISC/bond_special.cpp index b21396202e..d8c79f0bdf 100644 --- a/src/USER-MISC/bond_special.cpp +++ b/src/USER-MISC/bond_special.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_ackland_atom.cpp b/src/USER-MISC/compute_ackland_atom.cpp index df0636d7b9..6bebbc2c64 100644 --- a/src/USER-MISC/compute_ackland_atom.cpp +++ b/src/USER-MISC/compute_ackland_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_basal_atom.cpp b/src/USER-MISC/compute_basal_atom.cpp index fa59a02575..01a623b4a9 100644 --- a/src/USER-MISC/compute_basal_atom.cpp +++ b/src/USER-MISC/compute_basal_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_cnp_atom.cpp b/src/USER-MISC/compute_cnp_atom.cpp index 5efab292b5..7928599805 100644 --- a/src/USER-MISC/compute_cnp_atom.cpp +++ b/src/USER-MISC/compute_cnp_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_entropy_atom.cpp b/src/USER-MISC/compute_entropy_atom.cpp index 2a308c427f..cc1b81fc97 100644 --- a/src/USER-MISC/compute_entropy_atom.cpp +++ b/src/USER-MISC/compute_entropy_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_gyration_shape.cpp b/src/USER-MISC/compute_gyration_shape.cpp index 50cd6d3ce2..daec7a6b4b 100644 --- a/src/USER-MISC/compute_gyration_shape.cpp +++ b/src/USER-MISC/compute_gyration_shape.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_gyration_shape_chunk.cpp b/src/USER-MISC/compute_gyration_shape_chunk.cpp index af9fcc6159..e0ab646ce2 100644 --- a/src/USER-MISC/compute_gyration_shape_chunk.cpp +++ b/src/USER-MISC/compute_gyration_shape_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp index f7a9f9fcfa..a67f4952a9 100644 --- a/src/USER-MISC/compute_hma.cpp +++ b/src/USER-MISC/compute_hma.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_pressure_cylinder.cpp b/src/USER-MISC/compute_pressure_cylinder.cpp index e050275f76..0552b100f8 100644 --- a/src/USER-MISC/compute_pressure_cylinder.cpp +++ b/src/USER-MISC/compute_pressure_cylinder.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_pressure_grem.cpp b/src/USER-MISC/compute_pressure_grem.cpp index 6a5c36a06f..6ba4462c29 100644 --- a/src/USER-MISC/compute_pressure_grem.cpp +++ b/src/USER-MISC/compute_pressure_grem.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_stress_mop.cpp b/src/USER-MISC/compute_stress_mop.cpp index 2abe812f19..a54c653c26 100644 --- a/src/USER-MISC/compute_stress_mop.cpp +++ b/src/USER-MISC/compute_stress_mop.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_stress_mop_profile.cpp b/src/USER-MISC/compute_stress_mop_profile.cpp index 6beb3ffd83..e3ae6ff017 100644 --- a/src/USER-MISC/compute_stress_mop_profile.cpp +++ b/src/USER-MISC/compute_stress_mop_profile.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp index 5aafe19033..da37a5639b 100644 --- a/src/USER-MISC/compute_temp_rotate.cpp +++ b/src/USER-MISC/compute_temp_rotate.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/compute_viscosity_cos.cpp b/src/USER-MISC/compute_viscosity_cos.cpp index 383fa17be2..bbe7e9220b 100644 --- a/src/USER-MISC/compute_viscosity_cos.cpp +++ b/src/USER-MISC/compute_viscosity_cos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_cosine_shift_exp.cpp b/src/USER-MISC/dihedral_cosine_shift_exp.cpp index d5cd27189d..fe7fe05683 100644 --- a/src/USER-MISC/dihedral_cosine_shift_exp.cpp +++ b/src/USER-MISC/dihedral_cosine_shift_exp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_fourier.cpp b/src/USER-MISC/dihedral_fourier.cpp index cb620ae7d4..fc779986f7 100644 --- a/src/USER-MISC/dihedral_fourier.cpp +++ b/src/USER-MISC/dihedral_fourier.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp index bf1b2fa75d..f1b01d031f 100644 --- a/src/USER-MISC/dihedral_nharmonic.cpp +++ b/src/USER-MISC/dihedral_nharmonic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_quadratic.cpp b/src/USER-MISC/dihedral_quadratic.cpp index 68be198332..bfe13d13d1 100644 --- a/src/USER-MISC/dihedral_quadratic.cpp +++ b/src/USER-MISC/dihedral_quadratic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_spherical.cpp b/src/USER-MISC/dihedral_spherical.cpp index d200482999..2c12266d85 100644 --- a/src/USER-MISC/dihedral_spherical.cpp +++ b/src/USER-MISC/dihedral_spherical.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -324,7 +324,7 @@ void DihedralSpherical::compute(int eflag, int vflag) // with respect to the two "middle" atom positions (x[i2] and x[i3]). // For an explanation of the formula used below, download the file // "dihedral_table_2011-8-02.tar.gz" at the bottom of this post: - // http://lammps.sandia.gov/threads/msg22233.html + // https://lammps.sandia.gov/threads/msg22234.html // Unpack it and go to this subdirectory: // "supporting_information/doc/gradient_formula_explanation/" double dphi123_dx2_coef = neg_inv_L23 * (L23 + proj12on23_len); diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp index 2b9e829a83..11b5016a9a 100644 --- a/src/USER-MISC/dihedral_table.cpp +++ b/src/USER-MISC/dihedral_table.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp index 3933e39342..4c008bed6d 100644 --- a/src/USER-MISC/dihedral_table_cut.cpp +++ b/src/USER-MISC/dihedral_table_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_accelerate_cos.cpp b/src/USER-MISC/fix_accelerate_cos.cpp index 4c15685556..01dac054b4 100644 --- a/src/USER-MISC/fix_accelerate_cos.cpp +++ b/src/USER-MISC/fix_accelerate_cos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_addtorque.cpp b/src/USER-MISC/fix_addtorque.cpp index f1b64817b1..eba7348f21 100644 --- a/src/USER-MISC/fix_addtorque.cpp +++ b/src/USER-MISC/fix_addtorque.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ave_correlate_long.cpp b/src/USER-MISC/fix_ave_correlate_long.cpp index 57eb9705b7..bbf106e68a 100644 --- a/src/USER-MISC/fix_ave_correlate_long.cpp +++ b/src/USER-MISC/fix_ave_correlate_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_electron_stopping.cpp b/src/USER-MISC/fix_electron_stopping.cpp index 52ab44b0c8..5453d5c302 100644 --- a/src/USER-MISC/fix_electron_stopping.cpp +++ b/src/USER-MISC/fix_electron_stopping.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ffl.cpp b/src/USER-MISC/fix_ffl.cpp index 6a74cf85f8..061d5f4559 100644 --- a/src/USER-MISC/fix_ffl.cpp +++ b/src/USER-MISC/fix_ffl.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_filter_corotate.cpp b/src/USER-MISC/fix_filter_corotate.cpp index bd0b29979b..1bcf3cee21 100644 --- a/src/USER-MISC/fix_filter_corotate.cpp +++ b/src/USER-MISC/fix_filter_corotate.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -57,7 +57,7 @@ static const char cite_filter_corotate[] = " Doi = {https://doi.org/10.1016/j.jcp.2016.12.024},\n" " ISSN = {0021-9991},\n" " Keywords = {Mollified impulse method},\n" - " Url = {http://www.sciencedirect.com/science/article/pii/S0021999116306787}\n" + " Url = {https://www.sciencedirect.com/science/article/pii/S0021999116306787}\n" "}\n\n"; /* ---------------------------------------------------------------------- */ diff --git a/src/USER-MISC/fix_flow_gauss.cpp b/src/USER-MISC/fix_flow_gauss.cpp index d603e37671..422c002158 100644 --- a/src/USER-MISC/fix_flow_gauss.cpp +++ b/src/USER-MISC/fix_flow_gauss.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_gle.cpp b/src/USER-MISC/fix_gle.cpp index 22cf37eeda..0921148b40 100644 --- a/src/USER-MISC/fix_gle.cpp +++ b/src/USER-MISC/fix_gle.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_grem.cpp b/src/USER-MISC/fix_grem.cpp index 0a283522ea..b1f1bded85 100644 --- a/src/USER-MISC/fix_grem.cpp +++ b/src/USER-MISC/fix_grem.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_imd.cpp b/src/USER-MISC/fix_imd.cpp index d772998b16..0f0f601584 100644 --- a/src/USER-MISC/fix_imd.cpp +++ b/src/USER-MISC/fix_imd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ipi.cpp b/src/USER-MISC/fix_ipi.cpp index 2ddc965bb5..7fb696ce8c 100644 --- a/src/USER-MISC/fix_ipi.cpp +++ b/src/USER-MISC/fix_ipi.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -40,7 +40,7 @@ using namespace FixConst; * Ceriotti, M., More, J., & Manolopoulos, D. E. (2014). * i-PI: A Python interface for ab initio path integral molecular dynamics simulations. * Computer Physics Communications, 185, 1019–1026. doi:10.1016/j.cpc.2013.10.027 - * And see [http://github.com/i-pi/i-pi] to download a version of i-PI + * And see [https://github.com/i-pi/i-pi] to download a version of i-PI ******************************************************************************************/ // socket interface diff --git a/src/USER-MISC/fix_momentum_chunk.cpp b/src/USER-MISC/fix_momentum_chunk.cpp index fcd6d47922..d8a3b8ee4d 100644 --- a/src/USER-MISC/fix_momentum_chunk.cpp +++ b/src/USER-MISC/fix_momentum_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_npt_cauchy.cpp b/src/USER-MISC/fix_npt_cauchy.cpp index a613ceb9be..a28363ff8e 100644 --- a/src/USER-MISC/fix_npt_cauchy.cpp +++ b/src/USER-MISC/fix_npt_cauchy.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_nvk.cpp b/src/USER-MISC/fix_nvk.cpp index f0fbddf18d..d21f4efe4e 100644 --- a/src/USER-MISC/fix_nvk.cpp +++ b/src/USER-MISC/fix_nvk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_orient_eco.cpp b/src/USER-MISC/fix_orient_eco.cpp index 2d8d16e405..f90a1ab23e 100644 --- a/src/USER-MISC/fix_orient_eco.cpp +++ b/src/USER-MISC/fix_orient_eco.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratdir_veces + https://lammps.sandia.gov/, Sandia National Laboratdir_veces Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_pafi.cpp b/src/USER-MISC/fix_pafi.cpp index 4b107c6486..2d229062de 100644 --- a/src/USER-MISC/fix_pafi.cpp +++ b/src/USER-MISC/fix_pafi.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_pimd.cpp b/src/USER-MISC/fix_pimd.cpp index 9d1eb7a39f..020799a943 100644 --- a/src/USER-MISC/fix_pimd.cpp +++ b/src/USER-MISC/fix_pimd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_propel_self.cpp b/src/USER-MISC/fix_propel_self.cpp index 34fcfaeee1..9299f4d23b 100644 --- a/src/USER-MISC/fix_propel_self.cpp +++ b/src/USER-MISC/fix_propel_self.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_rhok.cpp b/src/USER-MISC/fix_rhok.cpp index b088a86661..e63ba88b93 100644 --- a/src/USER-MISC/fix_rhok.cpp +++ b/src/USER-MISC/fix_rhok.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains @@ -36,7 +36,7 @@ static const char cite_fix_rhok[] = "title = {Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation},\n" "volume = {139},\n" "number = {10},\n" - "url = {http://aip.scitation.org/doi/10.1063/1.4818747},\n" + "url = {https://aip.scitation.org/doi/10.1063/1.4818747},\n" "doi = {10.1063/1.4818747},\n" "urldate = {2017-10-03},\n" "journal = {J. Chem. Phys.},\n" diff --git a/src/USER-MISC/fix_smd.cpp b/src/USER-MISC/fix_smd.cpp index 0dace284a9..2d6117608a 100644 --- a/src/USER-MISC/fix_smd.cpp +++ b/src/USER-MISC/fix_smd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_srp.cpp b/src/USER-MISC/fix_srp.cpp index f0212affb2..70398711d9 100644 --- a/src/USER-MISC/fix_srp.cpp +++ b/src/USER-MISC/fix_srp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ti_spring.cpp b/src/USER-MISC/fix_ti_spring.cpp index ceed99273e..88219a66cb 100644 --- a/src/USER-MISC/fix_ti_spring.cpp +++ b/src/USER-MISC/fix_ti_spring.cpp @@ -1,6 +1,6 @@ /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp index 9d8d8f5ea7..e6aa062b39 100644 --- a/src/USER-MISC/fix_ttm_mod.cpp +++ b/src/USER-MISC/fix_ttm_mod.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_wall_ees.cpp b/src/USER-MISC/fix_wall_ees.cpp index c4be8b9f1b..554d8870a0 100644 --- a/src/USER-MISC/fix_wall_ees.cpp +++ b/src/USER-MISC/fix_wall_ees.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_wall_reflect_stochastic.cpp b/src/USER-MISC/fix_wall_reflect_stochastic.cpp index 6c3a58bc38..00676279ed 100644 --- a/src/USER-MISC/fix_wall_reflect_stochastic.cpp +++ b/src/USER-MISC/fix_wall_reflect_stochastic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/fix_wall_region_ees.cpp b/src/USER-MISC/fix_wall_region_ees.cpp index dfb11d6467..f88ec3f0b2 100644 --- a/src/USER-MISC/fix_wall_region_ees.cpp +++ b/src/USER-MISC/fix_wall_region_ees.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_cossq.cpp b/src/USER-MISC/improper_cossq.cpp index 9f6e7f114b..8847a7ddc7 100644 --- a/src/USER-MISC/improper_cossq.cpp +++ b/src/USER-MISC/improper_cossq.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_distance.cpp b/src/USER-MISC/improper_distance.cpp index cbdb5130e9..ba65810daf 100644 --- a/src/USER-MISC/improper_distance.cpp +++ b/src/USER-MISC/improper_distance.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_fourier.cpp b/src/USER-MISC/improper_fourier.cpp index 8f54c8b7aa..89b2333e1c 100644 --- a/src/USER-MISC/improper_fourier.cpp +++ b/src/USER-MISC/improper_fourier.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/improper_ring.cpp b/src/USER-MISC/improper_ring.cpp index b2a71b10a2..9a31d0e112 100644 --- a/src/USER-MISC/improper_ring.cpp +++ b/src/USER-MISC/improper_ring.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index 0361942af1..52f1db923c 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_buck_mdf.cpp b/src/USER-MISC/pair_buck_mdf.cpp index 8c1114c4dd..9e9900cf1b 100644 --- a/src/USER-MISC/pair_buck_mdf.cpp +++ b/src/USER-MISC/pair_buck_mdf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_cosine_squared.cpp b/src/USER-MISC/pair_cosine_squared.cpp index 84383c102f..1af0f00c32 100644 --- a/src/USER-MISC/pair_cosine_squared.cpp +++ b/src/USER-MISC/pair_cosine_squared.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_diel.cpp b/src/USER-MISC/pair_coul_diel.cpp index 35995717bd..96db441e27 100644 --- a/src/USER-MISC/pair_coul_diel.cpp +++ b/src/USER-MISC/pair_coul_diel.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_shield.cpp b/src/USER-MISC/pair_coul_shield.cpp index 54e3dbddb8..63c4b30be2 100644 --- a/src/USER-MISC/pair_coul_shield.cpp +++ b/src/USER-MISC/pair_coul_shield.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_slater_cut.cpp b/src/USER-MISC/pair_coul_slater_cut.cpp index f7096292ba..b4f8bad191 100644 --- a/src/USER-MISC/pair_coul_slater_cut.cpp +++ b/src/USER-MISC/pair_coul_slater_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_coul_slater_long.cpp b/src/USER-MISC/pair_coul_slater_long.cpp index 0f5ee9bd11..497520a32d 100644 --- a/src/USER-MISC/pair_coul_slater_long.cpp +++ b/src/USER-MISC/pair_coul_slater_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index b5b39a65a7..a58b77782a 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp index 96aeea66f6..49c483ca1f 100644 --- a/src/USER-MISC/pair_e3b.cpp +++ b/src/USER-MISC/pair_e3b.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index 62d09e0c46..52fcfa85fb 100644 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp index 07245b1728..7213ca37ed 100644 --- a/src/USER-MISC/pair_edip_multi.cpp +++ b/src/USER-MISC/pair_edip_multi.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp index d8fa565ae1..2bf5aee947 100644 --- a/src/USER-MISC/pair_extep.cpp +++ b/src/USER-MISC/pair_extep.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_gauss_cut.cpp b/src/USER-MISC/pair_gauss_cut.cpp index d7d7f68645..2e65640090 100644 --- a/src/USER-MISC/pair_gauss_cut.cpp +++ b/src/USER-MISC/pair_gauss_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index 63ba47448a..f3718834fa 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index 0804f42b86..93bfa8414f 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp index 617a48c0fe..85c154e103 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lebedeva_z.cpp b/src/USER-MISC/pair_lebedeva_z.cpp index 3168a35ab7..4a85ecc60d 100644 --- a/src/USER-MISC/pair_lebedeva_z.cpp +++ b/src/USER-MISC/pair_lebedeva_z.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp index 23c12ea9dd..75913b0a0c 100644 --- a/src/USER-MISC/pair_lennard_mdf.cpp +++ b/src/USER-MISC/pair_lennard_mdf.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_list.cpp b/src/USER-MISC/pair_list.cpp index 2b9e14ea54..5d3598cdb1 100644 --- a/src/USER-MISC/pair_list.cpp +++ b/src/USER-MISC/pair_list.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lj_expand_coul_long.cpp b/src/USER-MISC/pair_lj_expand_coul_long.cpp index 8951af77cd..f49d181e0f 100644 --- a/src/USER-MISC/pair_lj_expand_coul_long.cpp +++ b/src/USER-MISC/pair_lj_expand_coul_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lj_mdf.cpp b/src/USER-MISC/pair_lj_mdf.cpp index 07f58aced1..ed028c20ec 100644 --- a/src/USER-MISC/pair_lj_mdf.cpp +++ b/src/USER-MISC/pair_lj_mdf.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp index 42a2d4bb7c..b193885eff 100644 --- a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp +++ b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_local_density.cpp b/src/USER-MISC/pair_local_density.cpp index 61346a7fdc..e16892c446 100644 --- a/src/USER-MISC/pair_local_density.cpp +++ b/src/USER-MISC/pair_local_density.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_meam_spline.cpp b/src/USER-MISC/pair_meam_spline.cpp index 3be2a3858b..e6071ff592 100644 --- a/src/USER-MISC/pair_meam_spline.cpp +++ b/src/USER-MISC/pair_meam_spline.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_meam_sw_spline.cpp b/src/USER-MISC/pair_meam_sw_spline.cpp index a8977a09d4..c27cdcf610 100644 --- a/src/USER-MISC/pair_meam_sw_spline.cpp +++ b/src/USER-MISC/pair_meam_sw_spline.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_momb.cpp b/src/USER-MISC/pair_momb.cpp index 997e334537..12671b7237 100644 --- a/src/USER-MISC/pair_momb.cpp +++ b/src/USER-MISC/pair_momb.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_morse_smooth_linear.cpp b/src/USER-MISC/pair_morse_smooth_linear.cpp index 73e0bb3c69..861959822d 100644 --- a/src/USER-MISC/pair_morse_smooth_linear.cpp +++ b/src/USER-MISC/pair_morse_smooth_linear.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_srp.cpp b/src/USER-MISC/pair_srp.cpp index d26a0b28df..2dd8a675ab 100644 --- a/src/USER-MISC/pair_srp.cpp +++ b/src/USER-MISC/pair_srp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index b823a17ca0..feaa789688 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp index c3c6d89fb6..ee3c5ae5e4 100644 --- a/src/USER-MISC/temper_grem.cpp +++ b/src/USER-MISC/temper_grem.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MISC/temper_npt.cpp b/src/USER-MISC/temper_npt.cpp index 288be333f7..08fa2246c3 100644 --- a/src/USER-MISC/temper_npt.cpp +++ b/src/USER-MISC/temper_npt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/angle_class2_p6.cpp b/src/USER-MOFFF/angle_class2_p6.cpp index 4909746571..c6cc477ec1 100644 --- a/src/USER-MOFFF/angle_class2_p6.cpp +++ b/src/USER-MOFFF/angle_class2_p6.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/angle_cosine_buck6d.cpp b/src/USER-MOFFF/angle_cosine_buck6d.cpp index 7d08467be4..3ab7327325 100644 --- a/src/USER-MOFFF/angle_cosine_buck6d.cpp +++ b/src/USER-MOFFF/angle_cosine_buck6d.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/improper_inversion_harmonic.cpp b/src/USER-MOFFF/improper_inversion_harmonic.cpp index 96faebc85c..c678f3cd9f 100644 --- a/src/USER-MOFFF/improper_inversion_harmonic.cpp +++ b/src/USER-MOFFF/improper_inversion_harmonic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp index 1e6a0417e9..714fbe1774 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp index 3286abe773..d2f52f83dc 100644 --- a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOLFILE/dump_molfile.cpp b/src/USER-MOLFILE/dump_molfile.cpp index 6b25d62f33..f96807138e 100644 --- a/src/USER-MOLFILE/dump_molfile.cpp +++ b/src/USER-MOLFILE/dump_molfile.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOLFILE/molfile_interface.cpp b/src/USER-MOLFILE/molfile_interface.cpp index 485be5172d..ecc2b7468f 100644 --- a/src/USER-MOLFILE/molfile_interface.cpp +++ b/src/USER-MOLFILE/molfile_interface.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-MOLFILE/reader_molfile.cpp b/src/USER-MOLFILE/reader_molfile.cpp index c991318118..458f9190f1 100644 --- a/src/USER-MOLFILE/reader_molfile.cpp +++ b/src/USER-MOLFILE/reader_molfile.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-NETCDF/dump_netcdf.cpp b/src/USER-NETCDF/dump_netcdf.cpp index 6d2ab29615..a50e01ce95 100644 --- a/src/USER-NETCDF/dump_netcdf.cpp +++ b/src/USER-NETCDF/dump_netcdf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.cpp b/src/USER-NETCDF/dump_netcdf_mpiio.cpp index e0b193fc30..5b83ab58ee 100644 --- a/src/USER-NETCDF/dump_netcdf_mpiio.cpp +++ b/src/USER-NETCDF/dump_netcdf_mpiio.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_charmm_omp.cpp b/src/USER-OMP/angle_charmm_omp.cpp index abc23367b1..9daa6ef29b 100644 --- a/src/USER-OMP/angle_charmm_omp.cpp +++ b/src/USER-OMP/angle_charmm_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_class2_omp.cpp b/src/USER-OMP/angle_class2_omp.cpp index b33b1c2e2f..4622115e45 100644 --- a/src/USER-OMP/angle_class2_omp.cpp +++ b/src/USER-OMP/angle_class2_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_delta_omp.cpp b/src/USER-OMP/angle_cosine_delta_omp.cpp index 0c209d3fe5..c43e93b366 100644 --- a/src/USER-OMP/angle_cosine_delta_omp.cpp +++ b/src/USER-OMP/angle_cosine_delta_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_omp.cpp b/src/USER-OMP/angle_cosine_omp.cpp index cbeb10e08c..38a573c056 100644 --- a/src/USER-OMP/angle_cosine_omp.cpp +++ b/src/USER-OMP/angle_cosine_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_periodic_omp.cpp b/src/USER-OMP/angle_cosine_periodic_omp.cpp index b59046031a..55af772a40 100644 --- a/src/USER-OMP/angle_cosine_periodic_omp.cpp +++ b/src/USER-OMP/angle_cosine_periodic_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp index 4870e6a3bb..28d757d770 100644 --- a/src/USER-OMP/angle_cosine_shift_exp_omp.cpp +++ b/src/USER-OMP/angle_cosine_shift_exp_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_shift_omp.cpp b/src/USER-OMP/angle_cosine_shift_omp.cpp index bec65caf6d..34dde8e677 100644 --- a/src/USER-OMP/angle_cosine_shift_omp.cpp +++ b/src/USER-OMP/angle_cosine_shift_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_cosine_squared_omp.cpp b/src/USER-OMP/angle_cosine_squared_omp.cpp index dced90a967..00b34c8ac1 100644 --- a/src/USER-OMP/angle_cosine_squared_omp.cpp +++ b/src/USER-OMP/angle_cosine_squared_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_dipole_omp.cpp b/src/USER-OMP/angle_dipole_omp.cpp index cea707161f..ddf31752cb 100644 --- a/src/USER-OMP/angle_dipole_omp.cpp +++ b/src/USER-OMP/angle_dipole_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_fourier_omp.cpp b/src/USER-OMP/angle_fourier_omp.cpp index ec9236902c..63110ba23e 100644 --- a/src/USER-OMP/angle_fourier_omp.cpp +++ b/src/USER-OMP/angle_fourier_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_fourier_simple_omp.cpp b/src/USER-OMP/angle_fourier_simple_omp.cpp index 774f06f809..9ccf078342 100644 --- a/src/USER-OMP/angle_fourier_simple_omp.cpp +++ b/src/USER-OMP/angle_fourier_simple_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_harmonic_omp.cpp b/src/USER-OMP/angle_harmonic_omp.cpp index 5c81e3cba4..fffbfdc6f0 100644 --- a/src/USER-OMP/angle_harmonic_omp.cpp +++ b/src/USER-OMP/angle_harmonic_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_quartic_omp.cpp b/src/USER-OMP/angle_quartic_omp.cpp index d6e9285f11..84284a00ee 100644 --- a/src/USER-OMP/angle_quartic_omp.cpp +++ b/src/USER-OMP/angle_quartic_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_sdk_omp.cpp b/src/USER-OMP/angle_sdk_omp.cpp index 45d6c83aa1..69d3349707 100644 --- a/src/USER-OMP/angle_sdk_omp.cpp +++ b/src/USER-OMP/angle_sdk_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/angle_table_omp.cpp b/src/USER-OMP/angle_table_omp.cpp index f67d340176..4bda92c307 100644 --- a/src/USER-OMP/angle_table_omp.cpp +++ b/src/USER-OMP/angle_table_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_class2_omp.cpp b/src/USER-OMP/bond_class2_omp.cpp index 866538dacb..d5f4da728f 100644 --- a/src/USER-OMP/bond_class2_omp.cpp +++ b/src/USER-OMP/bond_class2_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_fene_expand_omp.cpp b/src/USER-OMP/bond_fene_expand_omp.cpp index b881ae3b10..a48033865e 100644 --- a/src/USER-OMP/bond_fene_expand_omp.cpp +++ b/src/USER-OMP/bond_fene_expand_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_fene_omp.cpp b/src/USER-OMP/bond_fene_omp.cpp index 54a6cd5b3c..b343ef32d8 100644 --- a/src/USER-OMP/bond_fene_omp.cpp +++ b/src/USER-OMP/bond_fene_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp index 2469329a52..21fff2e379 100644 --- a/src/USER-OMP/bond_gromos_omp.cpp +++ b/src/USER-OMP/bond_gromos_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_harmonic_omp.cpp b/src/USER-OMP/bond_harmonic_omp.cpp index e9b2d5b103..fedd83eb1e 100644 --- a/src/USER-OMP/bond_harmonic_omp.cpp +++ b/src/USER-OMP/bond_harmonic_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp index 3d81098d4b..2ceaefd100 100644 --- a/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp +++ b/src/USER-OMP/bond_harmonic_shift_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_harmonic_shift_omp.cpp b/src/USER-OMP/bond_harmonic_shift_omp.cpp index ff85a9f009..ce06752ba2 100644 --- a/src/USER-OMP/bond_harmonic_shift_omp.cpp +++ b/src/USER-OMP/bond_harmonic_shift_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_morse_omp.cpp b/src/USER-OMP/bond_morse_omp.cpp index 352a7e1e41..c37bee3fbd 100644 --- a/src/USER-OMP/bond_morse_omp.cpp +++ b/src/USER-OMP/bond_morse_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_nonlinear_omp.cpp b/src/USER-OMP/bond_nonlinear_omp.cpp index f7330d1f3e..8accb9cacb 100644 --- a/src/USER-OMP/bond_nonlinear_omp.cpp +++ b/src/USER-OMP/bond_nonlinear_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_quartic_omp.cpp b/src/USER-OMP/bond_quartic_omp.cpp index c48c8ae65f..73fa0614d8 100644 --- a/src/USER-OMP/bond_quartic_omp.cpp +++ b/src/USER-OMP/bond_quartic_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/bond_table_omp.cpp b/src/USER-OMP/bond_table_omp.cpp index 34f678a224..dff7bc6fcb 100644 --- a/src/USER-OMP/bond_table_omp.cpp +++ b/src/USER-OMP/bond_table_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_charmm_omp.cpp b/src/USER-OMP/dihedral_charmm_omp.cpp index 8454dc1004..6b399be09d 100644 --- a/src/USER-OMP/dihedral_charmm_omp.cpp +++ b/src/USER-OMP/dihedral_charmm_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_class2_omp.cpp b/src/USER-OMP/dihedral_class2_omp.cpp index cf65d735a6..02bb55232d 100644 --- a/src/USER-OMP/dihedral_class2_omp.cpp +++ b/src/USER-OMP/dihedral_class2_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp index 5d9164d3b3..ac04f3a36f 100644 --- a/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp +++ b/src/USER-OMP/dihedral_cosine_shift_exp_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_fourier_omp.cpp b/src/USER-OMP/dihedral_fourier_omp.cpp index be19a6d958..07c4c5468c 100644 --- a/src/USER-OMP/dihedral_fourier_omp.cpp +++ b/src/USER-OMP/dihedral_fourier_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_harmonic_omp.cpp b/src/USER-OMP/dihedral_harmonic_omp.cpp index 3d51a4db43..5c2d304cac 100644 --- a/src/USER-OMP/dihedral_harmonic_omp.cpp +++ b/src/USER-OMP/dihedral_harmonic_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_helix_omp.cpp b/src/USER-OMP/dihedral_helix_omp.cpp index 5209fac23a..459e564cd8 100644 --- a/src/USER-OMP/dihedral_helix_omp.cpp +++ b/src/USER-OMP/dihedral_helix_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp index a6e0ab66d6..d1687c83a6 100644 --- a/src/USER-OMP/dihedral_multi_harmonic_omp.cpp +++ b/src/USER-OMP/dihedral_multi_harmonic_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_nharmonic_omp.cpp b/src/USER-OMP/dihedral_nharmonic_omp.cpp index 4604771912..89b3952d59 100644 --- a/src/USER-OMP/dihedral_nharmonic_omp.cpp +++ b/src/USER-OMP/dihedral_nharmonic_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_opls_omp.cpp b/src/USER-OMP/dihedral_opls_omp.cpp index ff0f6bb12b..69aae3faf4 100644 --- a/src/USER-OMP/dihedral_opls_omp.cpp +++ b/src/USER-OMP/dihedral_opls_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_quadratic_omp.cpp b/src/USER-OMP/dihedral_quadratic_omp.cpp index 5ffb8d64f2..2e25258b13 100644 --- a/src/USER-OMP/dihedral_quadratic_omp.cpp +++ b/src/USER-OMP/dihedral_quadratic_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/dihedral_table_omp.cpp b/src/USER-OMP/dihedral_table_omp.cpp index c18d5fb4c0..158f350b6d 100644 --- a/src/USER-OMP/dihedral_table_omp.cpp +++ b/src/USER-OMP/dihedral_table_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/domain_omp.cpp b/src/USER-OMP/domain_omp.cpp index dfd3d3590f..758a69a325 100644 --- a/src/USER-OMP/domain_omp.cpp +++ b/src/USER-OMP/domain_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/ewald_omp.cpp b/src/USER-OMP/ewald_omp.cpp index 5f27c04e63..9d2cd244c2 100644 --- a/src/USER-OMP/ewald_omp.cpp +++ b/src/USER-OMP/ewald_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_gravity_omp.cpp b/src/USER-OMP/fix_gravity_omp.cpp index 830fa0c4eb..9ee6e832a3 100644 --- a/src/USER-OMP/fix_gravity_omp.cpp +++ b/src/USER-OMP/fix_gravity_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_neigh_history_omp.cpp b/src/USER-OMP/fix_neigh_history_omp.cpp index 02da93ab7d..dbb11867b0 100644 --- a/src/USER-OMP/fix_neigh_history_omp.cpp +++ b/src/USER-OMP/fix_neigh_history_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nh_asphere_omp.cpp b/src/USER-OMP/fix_nh_asphere_omp.cpp index 26cad769ec..815f029c24 100644 --- a/src/USER-OMP/fix_nh_asphere_omp.cpp +++ b/src/USER-OMP/fix_nh_asphere_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nh_omp.cpp b/src/USER-OMP/fix_nh_omp.cpp index b30169b2dc..2354729ba9 100644 --- a/src/USER-OMP/fix_nh_omp.cpp +++ b/src/USER-OMP/fix_nh_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nh_sphere_omp.cpp b/src/USER-OMP/fix_nh_sphere_omp.cpp index dd9a8addf4..e79280e5ce 100644 --- a/src/USER-OMP/fix_nh_sphere_omp.cpp +++ b/src/USER-OMP/fix_nh_sphere_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nph_asphere_omp.cpp b/src/USER-OMP/fix_nph_asphere_omp.cpp index c012583fda..4f20d9657c 100644 --- a/src/USER-OMP/fix_nph_asphere_omp.cpp +++ b/src/USER-OMP/fix_nph_asphere_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nph_omp.cpp b/src/USER-OMP/fix_nph_omp.cpp index c11a64cd47..ba7f6e6c26 100644 --- a/src/USER-OMP/fix_nph_omp.cpp +++ b/src/USER-OMP/fix_nph_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nph_sphere_omp.cpp b/src/USER-OMP/fix_nph_sphere_omp.cpp index 21db6a3aaa..0e2a805dcf 100644 --- a/src/USER-OMP/fix_nph_sphere_omp.cpp +++ b/src/USER-OMP/fix_nph_sphere_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_npt_asphere_omp.cpp b/src/USER-OMP/fix_npt_asphere_omp.cpp index f1fbe27d83..c05fca9043 100644 --- a/src/USER-OMP/fix_npt_asphere_omp.cpp +++ b/src/USER-OMP/fix_npt_asphere_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_npt_omp.cpp b/src/USER-OMP/fix_npt_omp.cpp index 9244aa1606..f3f08c15c2 100644 --- a/src/USER-OMP/fix_npt_omp.cpp +++ b/src/USER-OMP/fix_npt_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_npt_sphere_omp.cpp b/src/USER-OMP/fix_npt_sphere_omp.cpp index b12bafecdd..93b6cdda69 100644 --- a/src/USER-OMP/fix_npt_sphere_omp.cpp +++ b/src/USER-OMP/fix_npt_sphere_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nve_omp.cpp b/src/USER-OMP/fix_nve_omp.cpp index 13c1dfb642..85cf4888f5 100644 --- a/src/USER-OMP/fix_nve_omp.cpp +++ b/src/USER-OMP/fix_nve_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nve_sphere_omp.cpp b/src/USER-OMP/fix_nve_sphere_omp.cpp index 4a1bd4dfda..aba966b71d 100644 --- a/src/USER-OMP/fix_nve_sphere_omp.cpp +++ b/src/USER-OMP/fix_nve_sphere_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_asphere_omp.cpp b/src/USER-OMP/fix_nvt_asphere_omp.cpp index d0ef28f4de..353d839b4f 100644 --- a/src/USER-OMP/fix_nvt_asphere_omp.cpp +++ b/src/USER-OMP/fix_nvt_asphere_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_omp.cpp b/src/USER-OMP/fix_nvt_omp.cpp index d4dbd4c8f0..bfa2dcbe49 100644 --- a/src/USER-OMP/fix_nvt_omp.cpp +++ b/src/USER-OMP/fix_nvt_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_sllod_omp.cpp b/src/USER-OMP/fix_nvt_sllod_omp.cpp index 0d23d6c03f..a665241efb 100644 --- a/src/USER-OMP/fix_nvt_sllod_omp.cpp +++ b/src/USER-OMP/fix_nvt_sllod_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_nvt_sphere_omp.cpp b/src/USER-OMP/fix_nvt_sphere_omp.cpp index 33ea949fcb..680ddd7f17 100644 --- a/src/USER-OMP/fix_nvt_sphere_omp.cpp +++ b/src/USER-OMP/fix_nvt_sphere_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp index 75eadca25e..b60a8d1e32 100644 --- a/src/USER-OMP/fix_omp.cpp +++ b/src/USER-OMP/fix_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_peri_neigh_omp.cpp b/src/USER-OMP/fix_peri_neigh_omp.cpp index a5f78a7193..ccfda9419b 100644 --- a/src/USER-OMP/fix_peri_neigh_omp.cpp +++ b/src/USER-OMP/fix_peri_neigh_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp index f88dada706..a0fb934bf8 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.cpp +++ b/src/USER-OMP/fix_qeq_comb_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_qeq_reax_omp.cpp b/src/USER-OMP/fix_qeq_reax_omp.cpp index 9a4e900840..7ddbe77f87 100644 --- a/src/USER-OMP/fix_qeq_reax_omp.cpp +++ b/src/USER-OMP/fix_qeq_reax_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nh_omp.cpp b/src/USER-OMP/fix_rigid_nh_omp.cpp index d56b633bd0..8a8b649d92 100644 --- a/src/USER-OMP/fix_rigid_nh_omp.cpp +++ b/src/USER-OMP/fix_rigid_nh_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nph_omp.cpp b/src/USER-OMP/fix_rigid_nph_omp.cpp index ff192341e4..cb59ad0828 100644 --- a/src/USER-OMP/fix_rigid_nph_omp.cpp +++ b/src/USER-OMP/fix_rigid_nph_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_npt_omp.cpp b/src/USER-OMP/fix_rigid_npt_omp.cpp index 6da51e6220..f496dd0a11 100644 --- a/src/USER-OMP/fix_rigid_npt_omp.cpp +++ b/src/USER-OMP/fix_rigid_npt_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nve_omp.cpp b/src/USER-OMP/fix_rigid_nve_omp.cpp index 51ed34fae8..8e07962293 100644 --- a/src/USER-OMP/fix_rigid_nve_omp.cpp +++ b/src/USER-OMP/fix_rigid_nve_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_nvt_omp.cpp b/src/USER-OMP/fix_rigid_nvt_omp.cpp index 758dcce9bf..8b24a50224 100644 --- a/src/USER-OMP/fix_rigid_nvt_omp.cpp +++ b/src/USER-OMP/fix_rigid_nvt_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_omp.cpp b/src/USER-OMP/fix_rigid_omp.cpp index 62f853d23b..07ddb06233 100644 --- a/src/USER-OMP/fix_rigid_omp.cpp +++ b/src/USER-OMP/fix_rigid_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/fix_rigid_small_omp.cpp b/src/USER-OMP/fix_rigid_small_omp.cpp index f720dd617e..bc09aa101a 100644 --- a/src/USER-OMP/fix_rigid_small_omp.cpp +++ b/src/USER-OMP/fix_rigid_small_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_class2_omp.cpp b/src/USER-OMP/improper_class2_omp.cpp index 05fc8e4475..b5d3d85434 100644 --- a/src/USER-OMP/improper_class2_omp.cpp +++ b/src/USER-OMP/improper_class2_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_cossq_omp.cpp b/src/USER-OMP/improper_cossq_omp.cpp index e2a43c58c4..85d1f051fa 100644 --- a/src/USER-OMP/improper_cossq_omp.cpp +++ b/src/USER-OMP/improper_cossq_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_cvff_omp.cpp b/src/USER-OMP/improper_cvff_omp.cpp index 715819cfb9..39ecfb110b 100644 --- a/src/USER-OMP/improper_cvff_omp.cpp +++ b/src/USER-OMP/improper_cvff_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_fourier_omp.cpp b/src/USER-OMP/improper_fourier_omp.cpp index 93dfb9bc99..5d2a03ccd3 100644 --- a/src/USER-OMP/improper_fourier_omp.cpp +++ b/src/USER-OMP/improper_fourier_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_harmonic_omp.cpp b/src/USER-OMP/improper_harmonic_omp.cpp index 6bb76871b2..998fa60a41 100644 --- a/src/USER-OMP/improper_harmonic_omp.cpp +++ b/src/USER-OMP/improper_harmonic_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_ring_omp.cpp b/src/USER-OMP/improper_ring_omp.cpp index 51ea5e5198..29d06b1295 100644 --- a/src/USER-OMP/improper_ring_omp.cpp +++ b/src/USER-OMP/improper_ring_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/improper_umbrella_omp.cpp b/src/USER-OMP/improper_umbrella_omp.cpp index 0c9befade6..bcf0d3b304 100644 --- a/src/USER-OMP/improper_umbrella_omp.cpp +++ b/src/USER-OMP/improper_umbrella_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp index 1c5acd819f..2f40ce7f4e 100644 --- a/src/USER-OMP/msm_cg_omp.cpp +++ b/src/USER-OMP/msm_cg_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/msm_omp.cpp b/src/USER-OMP/msm_omp.cpp index 783ebb40f1..75e6260169 100644 --- a/src/USER-OMP/msm_omp.cpp +++ b/src/USER-OMP/msm_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp index 226b2dcf6d..9a08cd284c 100644 --- a/src/USER-OMP/npair_full_bin_atomonly_omp.cpp +++ b/src/USER-OMP/npair_full_bin_atomonly_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_bin_ghost_omp.cpp b/src/USER-OMP/npair_full_bin_ghost_omp.cpp index 19d9ea4b67..6bd081a7a9 100644 --- a/src/USER-OMP/npair_full_bin_ghost_omp.cpp +++ b/src/USER-OMP/npair_full_bin_ghost_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_bin_omp.cpp b/src/USER-OMP/npair_full_bin_omp.cpp index 9ee573ee16..c52253b2b9 100644 --- a/src/USER-OMP/npair_full_bin_omp.cpp +++ b/src/USER-OMP/npair_full_bin_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_multi_omp.cpp b/src/USER-OMP/npair_full_multi_omp.cpp index 6356d3031b..ce17b4a5a9 100644 --- a/src/USER-OMP/npair_full_multi_omp.cpp +++ b/src/USER-OMP/npair_full_multi_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp index 3daabec87b..ecc2d6d372 100644 --- a/src/USER-OMP/npair_full_nsq_ghost_omp.cpp +++ b/src/USER-OMP/npair_full_nsq_ghost_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_full_nsq_omp.cpp b/src/USER-OMP/npair_full_nsq_omp.cpp index cb0860d45c..2a20f0d98f 100644 --- a/src/USER-OMP/npair_full_nsq_omp.cpp +++ b/src/USER-OMP/npair_full_nsq_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp index 230d10a267..816ebcb693 100644 --- a/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp +++ b/src/USER-OMP/npair_half_bin_atomonly_newton_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp index 1075cd4d3d..d270b21542 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newtoff_ghost_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_bin_newtoff_omp.cpp index df23bb3142..86aca5a97c 100644 --- a/src/USER-OMP/npair_half_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newtoff_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newton_omp.cpp b/src/USER-OMP/npair_half_bin_newton_omp.cpp index 23e7c78bf6..bc0e4f5ce9 100644 --- a/src/USER-OMP/npair_half_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newton_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp index fd4b81e23b..c97e03ed5e 100644 --- a/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_bin_newton_tri_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp index 70668a917c..2bc90838d6 100644 --- a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_newton_omp.cpp b/src/USER-OMP/npair_half_multi_newton_omp.cpp index 8101d5cfef..dbaad2adec 100644 --- a/src/USER-OMP/npair_half_multi_newton_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newton_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp b/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp index b0ac840aa7..dd219a616e 100644 --- a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp index a7ff39ab16..13f253eae0 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp +++ b/src/USER-OMP/npair_half_nsq_newtoff_ghost_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp index a1ab2c1eed..7213aaaa2e 100644 --- a/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_nsq_newtoff_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_nsq_newton_omp.cpp index 254d69fabe..a54ed939eb 100644 --- a/src/USER-OMP/npair_half_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_nsq_newton_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp index ccf9f519b1..88ead0b8e2 100644 --- a/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_respa_bin_newtoff_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp index b25c6aeb18..303b6861e7 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_respa_bin_newton_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp index 34981536f9..8c2fddbd55 100644 --- a/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_respa_bin_newton_tri_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp index 321d479988..6f091b0115 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_respa_nsq_newtoff_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp index 95b1cc69de..680da1171f 100644 --- a/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_respa_nsq_newton_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp index c979c1384d..43b5e7e822 100644 --- a/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newtoff_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp index c83cf77e50..600348ca73 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp index a615b11d93..88a72c4594 100644 --- a/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_size_bin_newton_tri_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp index f42cc3e9bf..758eae2bd9 100644 --- a/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newtoff_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp index 10d7d26b3d..6f9a3fbbaa 100644 --- a/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp +++ b/src/USER-OMP/npair_half_size_nsq_newton_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_halffull_newtoff_omp.cpp b/src/USER-OMP/npair_halffull_newtoff_omp.cpp index 7ad0157076..088e490384 100644 --- a/src/USER-OMP/npair_halffull_newtoff_omp.cpp +++ b/src/USER-OMP/npair_halffull_newtoff_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/npair_halffull_newton_omp.cpp b/src/USER-OMP/npair_halffull_newton_omp.cpp index 9e248ee609..6ec75d2428 100644 --- a/src/USER-OMP/npair_halffull_newton_omp.cpp +++ b/src/USER-OMP/npair_halffull_newton_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_adp_omp.cpp b/src/USER-OMP/pair_adp_omp.cpp index 1197e9ebbe..1e0bcd214d 100644 --- a/src/USER-OMP/pair_adp_omp.cpp +++ b/src/USER-OMP/pair_adp_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_agni_omp.cpp b/src/USER-OMP/pair_agni_omp.cpp index 401f4a668b..0582133d6c 100644 --- a/src/USER-OMP/pair_agni_omp.cpp +++ b/src/USER-OMP/pair_agni_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_airebo_morse_omp.cpp b/src/USER-OMP/pair_airebo_morse_omp.cpp index 6977842af2..d11ced793d 100644 --- a/src/USER-OMP/pair_airebo_morse_omp.cpp +++ b/src/USER-OMP/pair_airebo_morse_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_airebo_omp.cpp b/src/USER-OMP/pair_airebo_omp.cpp index d2c3ef6a09..39593c61de 100644 --- a/src/USER-OMP/pair_airebo_omp.cpp +++ b/src/USER-OMP/pair_airebo_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_beck_omp.cpp b/src/USER-OMP/pair_beck_omp.cpp index 617c237dd9..3b592f9f45 100644 --- a/src/USER-OMP/pair_beck_omp.cpp +++ b/src/USER-OMP/pair_beck_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_born_coul_long_omp.cpp b/src/USER-OMP/pair_born_coul_long_omp.cpp index be88df3e7a..6eba50fdb5 100644 --- a/src/USER-OMP/pair_born_coul_long_omp.cpp +++ b/src/USER-OMP/pair_born_coul_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_born_coul_msm_omp.cpp b/src/USER-OMP/pair_born_coul_msm_omp.cpp index b161250df8..8bc1f7a79e 100644 --- a/src/USER-OMP/pair_born_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_born_coul_msm_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.cpp b/src/USER-OMP/pair_born_coul_wolf_omp.cpp index a426bc93d1..7556522dc4 100644 --- a/src/USER-OMP/pair_born_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_born_coul_wolf_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_born_omp.cpp b/src/USER-OMP/pair_born_omp.cpp index 237685b9d2..4be90aa86f 100644 --- a/src/USER-OMP/pair_born_omp.cpp +++ b/src/USER-OMP/pair_born_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_brownian_omp.cpp b/src/USER-OMP/pair_brownian_omp.cpp index afd41668ad..b7405a2605 100644 --- a/src/USER-OMP/pair_brownian_omp.cpp +++ b/src/USER-OMP/pair_brownian_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_brownian_poly_omp.cpp b/src/USER-OMP/pair_brownian_poly_omp.cpp index 6abd276bff..d7aef4b8b9 100644 --- a/src/USER-OMP/pair_brownian_poly_omp.cpp +++ b/src/USER-OMP/pair_brownian_poly_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_buck_coul_cut_omp.cpp b/src/USER-OMP/pair_buck_coul_cut_omp.cpp index 20a4953ef8..763bf62cba 100644 --- a/src/USER-OMP/pair_buck_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_buck_coul_long_omp.cpp b/src/USER-OMP/pair_buck_coul_long_omp.cpp index f0e7edf710..49d197961c 100644 --- a/src/USER-OMP/pair_buck_coul_long_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.cpp b/src/USER-OMP/pair_buck_coul_msm_omp.cpp index dd112ba99c..284f95833e 100644 --- a/src/USER-OMP/pair_buck_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_buck_coul_msm_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp index 2b55700972..e6cb40a7f8 100644 --- a/src/USER-OMP/pair_buck_long_coul_long_omp.cpp +++ b/src/USER-OMP/pair_buck_long_coul_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_buck_omp.cpp b/src/USER-OMP/pair_buck_omp.cpp index ab037a204f..7bddf00048 100644 --- a/src/USER-OMP/pair_buck_omp.cpp +++ b/src/USER-OMP/pair_buck_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_colloid_omp.cpp b/src/USER-OMP/pair_colloid_omp.cpp index 4509579549..ec387b019c 100644 --- a/src/USER-OMP/pair_colloid_omp.cpp +++ b/src/USER-OMP/pair_colloid_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_comb_omp.cpp b/src/USER-OMP/pair_comb_omp.cpp index c07a6948ae..e535a3529e 100644 --- a/src/USER-OMP/pair_comb_omp.cpp +++ b/src/USER-OMP/pair_comb_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_cut_omp.cpp b/src/USER-OMP/pair_coul_cut_omp.cpp index 5f4a792c9d..6f8ac34a2d 100644 --- a/src/USER-OMP/pair_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_coul_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_cut_soft_omp.cpp b/src/USER-OMP/pair_coul_cut_soft_omp.cpp index 36453b1b32..c4cc6e03b0 100644 --- a/src/USER-OMP/pair_coul_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_coul_cut_soft_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_debye_omp.cpp b/src/USER-OMP/pair_coul_debye_omp.cpp index 8a3549b730..7e21007d5e 100644 --- a/src/USER-OMP/pair_coul_debye_omp.cpp +++ b/src/USER-OMP/pair_coul_debye_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_diel_omp.cpp b/src/USER-OMP/pair_coul_diel_omp.cpp index f6bdcf8cf8..32807d9a6d 100644 --- a/src/USER-OMP/pair_coul_diel_omp.cpp +++ b/src/USER-OMP/pair_coul_diel_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_dsf_omp.cpp b/src/USER-OMP/pair_coul_dsf_omp.cpp index f7bb7adace..24fdb3e27b 100644 --- a/src/USER-OMP/pair_coul_dsf_omp.cpp +++ b/src/USER-OMP/pair_coul_dsf_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_long_omp.cpp b/src/USER-OMP/pair_coul_long_omp.cpp index 12b8fdb2f6..1f118a33b4 100644 --- a/src/USER-OMP/pair_coul_long_omp.cpp +++ b/src/USER-OMP/pair_coul_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_long_soft_omp.cpp b/src/USER-OMP/pair_coul_long_soft_omp.cpp index 0d4dd729db..412e8c488e 100644 --- a/src/USER-OMP/pair_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_coul_long_soft_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_msm_omp.cpp b/src/USER-OMP/pair_coul_msm_omp.cpp index 4c77b85ae4..25c86719be 100644 --- a/src/USER-OMP/pair_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_coul_msm_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_coul_wolf_omp.cpp b/src/USER-OMP/pair_coul_wolf_omp.cpp index 20d45102bd..6114e56a3e 100644 --- a/src/USER-OMP/pair_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_coul_wolf_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_dpd_omp.cpp b/src/USER-OMP/pair_dpd_omp.cpp index 615908f06c..ddee900b56 100644 --- a/src/USER-OMP/pair_dpd_omp.cpp +++ b/src/USER-OMP/pair_dpd_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_dpd_tstat_omp.cpp b/src/USER-OMP/pair_dpd_tstat_omp.cpp index 844c79771f..9695895ddc 100644 --- a/src/USER-OMP/pair_dpd_tstat_omp.cpp +++ b/src/USER-OMP/pair_dpd_tstat_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_eam_alloy_omp.cpp b/src/USER-OMP/pair_eam_alloy_omp.cpp index b761fc8b8e..81bd6474d0 100644 --- a/src/USER-OMP/pair_eam_alloy_omp.cpp +++ b/src/USER-OMP/pair_eam_alloy_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_eam_fs_omp.cpp b/src/USER-OMP/pair_eam_fs_omp.cpp index 2aba40ba73..c7cd02ba4b 100644 --- a/src/USER-OMP/pair_eam_fs_omp.cpp +++ b/src/USER-OMP/pair_eam_fs_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_eam_omp.cpp b/src/USER-OMP/pair_eam_omp.cpp index cbdf03a411..bf4d9f778f 100644 --- a/src/USER-OMP/pair_eam_omp.cpp +++ b/src/USER-OMP/pair_eam_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_edip_omp.cpp b/src/USER-OMP/pair_edip_omp.cpp index d0e84be4cf..2eb8384113 100644 --- a/src/USER-OMP/pair_edip_omp.cpp +++ b/src/USER-OMP/pair_edip_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_eim_omp.cpp b/src/USER-OMP/pair_eim_omp.cpp index 7e25a14a02..ab5cfcde72 100644 --- a/src/USER-OMP/pair_eim_omp.cpp +++ b/src/USER-OMP/pair_eim_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_gauss_cut_omp.cpp b/src/USER-OMP/pair_gauss_cut_omp.cpp index d2a197291a..3440dc7392 100644 --- a/src/USER-OMP/pair_gauss_cut_omp.cpp +++ b/src/USER-OMP/pair_gauss_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_gauss_omp.cpp b/src/USER-OMP/pair_gauss_omp.cpp index 919ffbe796..e0c5ce5b01 100644 --- a/src/USER-OMP/pair_gauss_omp.cpp +++ b/src/USER-OMP/pair_gauss_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_gayberne_omp.cpp b/src/USER-OMP/pair_gayberne_omp.cpp index d4ee5b2684..ac1c52f525 100644 --- a/src/USER-OMP/pair_gayberne_omp.cpp +++ b/src/USER-OMP/pair_gayberne_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.cpp b/src/USER-OMP/pair_gran_hertz_history_omp.cpp index 2506c4e5b3..2187dcbe90 100644 --- a/src/USER-OMP/pair_gran_hertz_history_omp.cpp +++ b/src/USER-OMP/pair_gran_hertz_history_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.cpp b/src/USER-OMP/pair_gran_hooke_history_omp.cpp index ec87108716..7894d1e963 100644 --- a/src/USER-OMP/pair_gran_hooke_history_omp.cpp +++ b/src/USER-OMP/pair_gran_hooke_history_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_gran_hooke_omp.cpp b/src/USER-OMP/pair_gran_hooke_omp.cpp index 1965c1676b..08ae07c6f5 100644 --- a/src/USER-OMP/pair_gran_hooke_omp.cpp +++ b/src/USER-OMP/pair_gran_hooke_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp b/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp index 68b24a38f0..9dceea1239 100644 --- a/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp +++ b/src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp b/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp index aec6798033..531131885d 100644 --- a/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp +++ b/src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj96_cut_omp.cpp b/src/USER-OMP/pair_lj96_cut_omp.cpp index ddbb7ae8e9..4a3cbf535c 100644 --- a/src/USER-OMP/pair_lj96_cut_omp.cpp +++ b/src/USER-OMP/pair_lj96_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp index a7cd7aa76f..50aae36596 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp index 03d33a6a8a..2db3ed74c5 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp index ed199dbfd7..60eea32115 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp index 932460a6b9..d7dd868b67 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_long_soft_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp index 1d9391206c..84f7fb84b5 100644 --- a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp b/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp index 50baa7eb86..575d441a0e 100644 --- a/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp b/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp index 85712f22cb..cc88720c8d 100644 --- a/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_coul_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_class2_omp.cpp b/src/USER-OMP/pair_lj_class2_omp.cpp index ae2243daa1..2de2fef774 100644 --- a/src/USER-OMP/pair_lj_class2_omp.cpp +++ b/src/USER-OMP/pair_lj_class2_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cubic_omp.cpp b/src/USER-OMP/pair_lj_cubic_omp.cpp index 1ccade4e62..872574a3b2 100644 --- a/src/USER-OMP/pair_lj_cubic_omp.cpp +++ b/src/USER-OMP/pair_lj_cubic_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp index 2ab0a4e8c0..099513771b 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp index d8080656b0..a060595cf9 100644 --- a/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_cut_soft_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp index d154563344..1b257cc768 100644 --- a/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp index fe47e947e5..202b8295d3 100644 --- a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp index 1edeb94b17..6ccb737020 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp index a024db5fc0..4ab668109c 100644 --- a/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_long_soft_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp index 04afd428a0..3033b37af8 100644 --- a/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp index 9f0577daca..ffb9c122ed 100644 --- a/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_wolf_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp index b486ba33dd..3ec901fbf5 100644 --- a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_omp.cpp index 4f8c95a972..8f45b05386 100644 --- a/src/USER-OMP/pair_lj_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_soft_omp.cpp index dc2441fed2..71edf2ff22 100644 --- a/src/USER-OMP/pair_lj_cut_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_soft_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp index d79980493a..ab84b374cb 100644 --- a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp index d11a018a82..a7f4b0bc1e 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp index b712ef8435..5923b93a44 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp index d498da3e86..3f39160eb0 100644 --- a/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_tip4p_long_soft_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_expand_omp.cpp b/src/USER-OMP/pair_lj_expand_omp.cpp index ba624ae7d0..914dec144a 100644 --- a/src/USER-OMP/pair_lj_expand_omp.cpp +++ b/src/USER-OMP/pair_lj_expand_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp index 7e8a38935d..0d9aa3039c 100644 --- a/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp +++ b/src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_gromacs_omp.cpp b/src/USER-OMP/pair_lj_gromacs_omp.cpp index d179831e30..c459ff3f0b 100644 --- a/src/USER-OMP/pair_lj_gromacs_omp.cpp +++ b/src/USER-OMP/pair_lj_gromacs_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp index 76768276c6..f2c8799415 100644 --- a/src/USER-OMP/pair_lj_long_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_coul_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp index 4ba412c66e..0b8efe25ef 100644 --- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp b/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp index f3af43cd50..0166520ca8 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp index f05f5e1200..0c47033637 100644 --- a/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_coul_msm_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_sdk_omp.cpp b/src/USER-OMP/pair_lj_sdk_omp.cpp index a88a1ded03..e6bd564a2c 100644 --- a/src/USER-OMP/pair_lj_sdk_omp.cpp +++ b/src/USER-OMP/pair_lj_sdk_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp index 130ac6e5e7..a890a1d568 100644 --- a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp +++ b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_smooth_linear_omp.cpp b/src/USER-OMP/pair_lj_smooth_linear_omp.cpp index d69cfea0a0..aa823ec1ea 100644 --- a/src/USER-OMP/pair_lj_smooth_linear_omp.cpp +++ b/src/USER-OMP/pair_lj_smooth_linear_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lj_smooth_omp.cpp b/src/USER-OMP/pair_lj_smooth_omp.cpp index 1adccbf3cb..b39435dfa1 100644 --- a/src/USER-OMP/pair_lj_smooth_omp.cpp +++ b/src/USER-OMP/pair_lj_smooth_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lubricate_omp.cpp b/src/USER-OMP/pair_lubricate_omp.cpp index 17496830f1..d78bda9b42 100644 --- a/src/USER-OMP/pair_lubricate_omp.cpp +++ b/src/USER-OMP/pair_lubricate_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_lubricate_poly_omp.cpp b/src/USER-OMP/pair_lubricate_poly_omp.cpp index 227c943007..10738be70a 100644 --- a/src/USER-OMP/pair_lubricate_poly_omp.cpp +++ b/src/USER-OMP/pair_lubricate_poly_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_meam_spline_omp.cpp b/src/USER-OMP/pair_meam_spline_omp.cpp index e093e925f1..500a3d17c7 100644 --- a/src/USER-OMP/pair_meam_spline_omp.cpp +++ b/src/USER-OMP/pair_meam_spline_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_morse_omp.cpp b/src/USER-OMP/pair_morse_omp.cpp index aa79a0f05a..a74ef5e7e3 100644 --- a/src/USER-OMP/pair_morse_omp.cpp +++ b/src/USER-OMP/pair_morse_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_morse_smooth_linear_omp.cpp b/src/USER-OMP/pair_morse_smooth_linear_omp.cpp index 1896fdcbad..2cc38586f2 100644 --- a/src/USER-OMP/pair_morse_smooth_linear_omp.cpp +++ b/src/USER-OMP/pair_morse_smooth_linear_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp b/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp index ecdba46e05..e8d7ab1794 100644 --- a/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_coul_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp b/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp index 09ec46d1c4..2b27dade17 100644 --- a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_nm_cut_omp.cpp b/src/USER-OMP/pair_nm_cut_omp.cpp index faa3acefb7..fc27574ab9 100644 --- a/src/USER-OMP/pair_nm_cut_omp.cpp +++ b/src/USER-OMP/pair_nm_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_peri_lps_omp.cpp b/src/USER-OMP/pair_peri_lps_omp.cpp index b2be373918..1e1f77cf56 100644 --- a/src/USER-OMP/pair_peri_lps_omp.cpp +++ b/src/USER-OMP/pair_peri_lps_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_peri_pmb_omp.cpp b/src/USER-OMP/pair_peri_pmb_omp.cpp index b58cadc20c..0063db0e06 100644 --- a/src/USER-OMP/pair_peri_pmb_omp.cpp +++ b/src/USER-OMP/pair_peri_pmb_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp index 54417f9536..459113bfb8 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/USER-OMP/pair_reaxc_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_rebo_omp.cpp b/src/USER-OMP/pair_rebo_omp.cpp index 621de04ebb..bb7719d967 100644 --- a/src/USER-OMP/pair_rebo_omp.cpp +++ b/src/USER-OMP/pair_rebo_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_resquared_omp.cpp b/src/USER-OMP/pair_resquared_omp.cpp index 46274eae9b..00979cc7f5 100644 --- a/src/USER-OMP/pair_resquared_omp.cpp +++ b/src/USER-OMP/pair_resquared_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_soft_omp.cpp b/src/USER-OMP/pair_soft_omp.cpp index 382a995e2a..997617ff8f 100644 --- a/src/USER-OMP/pair_soft_omp.cpp +++ b/src/USER-OMP/pair_soft_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_sw_omp.cpp b/src/USER-OMP/pair_sw_omp.cpp index dac2527053..92d0d0c15a 100644 --- a/src/USER-OMP/pair_sw_omp.cpp +++ b/src/USER-OMP/pair_sw_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_table_omp.cpp b/src/USER-OMP/pair_table_omp.cpp index 79128bea8f..bb6703ba92 100644 --- a/src/USER-OMP/pair_table_omp.cpp +++ b/src/USER-OMP/pair_table_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp index 6d2cbf71ac..594dda0729 100644 --- a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tersoff_mod_omp.cpp b/src/USER-OMP/pair_tersoff_mod_omp.cpp index 45669dc601..666cf18d2d 100644 --- a/src/USER-OMP/pair_tersoff_mod_omp.cpp +++ b/src/USER-OMP/pair_tersoff_mod_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tersoff_omp.cpp b/src/USER-OMP/pair_tersoff_omp.cpp index efafa7949b..2f11f664c8 100644 --- a/src/USER-OMP/pair_tersoff_omp.cpp +++ b/src/USER-OMP/pair_tersoff_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tersoff_table_omp.cpp b/src/USER-OMP/pair_tersoff_table_omp.cpp index 277b79b9e7..2e52492491 100644 --- a/src/USER-OMP/pair_tersoff_table_omp.cpp +++ b/src/USER-OMP/pair_tersoff_table_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tersoff_zbl_omp.cpp b/src/USER-OMP/pair_tersoff_zbl_omp.cpp index 2fb8360197..d721565d99 100644 --- a/src/USER-OMP/pair_tersoff_zbl_omp.cpp +++ b/src/USER-OMP/pair_tersoff_zbl_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pair_tip4p_cut_omp.cpp b/src/USER-OMP/pair_tip4p_cut_omp.cpp index a7e087e208..93bc23bf85 100644 --- a/src/USER-OMP/pair_tip4p_cut_omp.cpp +++ b/src/USER-OMP/pair_tip4p_cut_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tip4p_long_omp.cpp b/src/USER-OMP/pair_tip4p_long_omp.cpp index 75f6850ac3..d6e945d9d7 100644 --- a/src/USER-OMP/pair_tip4p_long_omp.cpp +++ b/src/USER-OMP/pair_tip4p_long_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_tip4p_long_soft_omp.cpp b/src/USER-OMP/pair_tip4p_long_soft_omp.cpp index e408cb7ccb..c99d80229b 100644 --- a/src/USER-OMP/pair_tip4p_long_soft_omp.cpp +++ b/src/USER-OMP/pair_tip4p_long_soft_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_ufm_omp.cpp b/src/USER-OMP/pair_ufm_omp.cpp index 202cce567d..b9a6e7248f 100644 --- a/src/USER-OMP/pair_ufm_omp.cpp +++ b/src/USER-OMP/pair_ufm_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_vashishta_omp.cpp b/src/USER-OMP/pair_vashishta_omp.cpp index c1dd45d8b6..303de78e37 100644 --- a/src/USER-OMP/pair_vashishta_omp.cpp +++ b/src/USER-OMP/pair_vashishta_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_vashishta_table_omp.cpp b/src/USER-OMP/pair_vashishta_table_omp.cpp index caf4bb4930..50c985ad68 100644 --- a/src/USER-OMP/pair_vashishta_table_omp.cpp +++ b/src/USER-OMP/pair_vashishta_table_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_yukawa_colloid_omp.cpp b/src/USER-OMP/pair_yukawa_colloid_omp.cpp index 4b595365fd..bf1ef651fe 100644 --- a/src/USER-OMP/pair_yukawa_colloid_omp.cpp +++ b/src/USER-OMP/pair_yukawa_colloid_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_yukawa_omp.cpp b/src/USER-OMP/pair_yukawa_omp.cpp index 78f2a12131..3928568b72 100644 --- a/src/USER-OMP/pair_yukawa_omp.cpp +++ b/src/USER-OMP/pair_yukawa_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pair_zbl_omp.cpp b/src/USER-OMP/pair_zbl_omp.cpp index 2faf6d1bb0..993e75f499 100644 --- a/src/USER-OMP/pair_zbl_omp.cpp +++ b/src/USER-OMP/pair_zbl_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov This software is distributed under the GNU General Public License. diff --git a/src/USER-OMP/pppm_cg_omp.cpp b/src/USER-OMP/pppm_cg_omp.cpp index 86997713ef..5e393b6c52 100644 --- a/src/USER-OMP/pppm_cg_omp.cpp +++ b/src/USER-OMP/pppm_cg_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_disp_omp.cpp b/src/USER-OMP/pppm_disp_omp.cpp index 96a2cc282e..fb7d0394fb 100644 --- a/src/USER-OMP/pppm_disp_omp.cpp +++ b/src/USER-OMP/pppm_disp_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.cpp b/src/USER-OMP/pppm_disp_tip4p_omp.cpp index 93b7a87a61..8749fd4901 100644 --- a/src/USER-OMP/pppm_disp_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_disp_tip4p_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_omp.cpp b/src/USER-OMP/pppm_omp.cpp index 7065588526..b508462d40 100644 --- a/src/USER-OMP/pppm_omp.cpp +++ b/src/USER-OMP/pppm_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/pppm_tip4p_omp.cpp b/src/USER-OMP/pppm_tip4p_omp.cpp index 936f3cf31c..ffee265282 100644 --- a/src/USER-OMP/pppm_tip4p_omp.cpp +++ b/src/USER-OMP/pppm_tip4p_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/reaxc_bond_orders_omp.cpp b/src/USER-OMP/reaxc_bond_orders_omp.cpp index 85a77370fa..6253df7fe7 100644 --- a/src/USER-OMP/reaxc_bond_orders_omp.cpp +++ b/src/USER-OMP/reaxc_bond_orders_omp.cpp @@ -23,7 +23,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_bond_orders_omp.h" diff --git a/src/USER-OMP/reaxc_bonds_omp.cpp b/src/USER-OMP/reaxc_bonds_omp.cpp index bcef3a3c87..413d50d0f9 100644 --- a/src/USER-OMP/reaxc_bonds_omp.cpp +++ b/src/USER-OMP/reaxc_bonds_omp.cpp @@ -23,7 +23,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_bonds_omp.h" diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp index ad474a1cc8..849c239ed0 100644 --- a/src/USER-OMP/reaxc_forces_omp.cpp +++ b/src/USER-OMP/reaxc_forces_omp.cpp @@ -23,7 +23,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_forces_omp.h" diff --git a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp index 029062470d..6150a6e82c 100644 --- a/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp +++ b/src/USER-OMP/reaxc_hydrogen_bonds_omp.cpp @@ -23,7 +23,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_hydrogen_bonds_omp.h" diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp index fd216844eb..af982443cb 100644 --- a/src/USER-OMP/reaxc_init_md_omp.cpp +++ b/src/USER-OMP/reaxc_init_md_omp.cpp @@ -23,7 +23,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_init_md_omp.h" diff --git a/src/USER-OMP/reaxc_multi_body_omp.cpp b/src/USER-OMP/reaxc_multi_body_omp.cpp index 57c056fff7..86ba98631a 100644 --- a/src/USER-OMP/reaxc_multi_body_omp.cpp +++ b/src/USER-OMP/reaxc_multi_body_omp.cpp @@ -23,7 +23,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_multi_body_omp.h" diff --git a/src/USER-OMP/reaxc_nonbonded_omp.cpp b/src/USER-OMP/reaxc_nonbonded_omp.cpp index 3c3ca12575..301dbe8479 100644 --- a/src/USER-OMP/reaxc_nonbonded_omp.cpp +++ b/src/USER-OMP/reaxc_nonbonded_omp.cpp @@ -23,7 +23,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "pair_reaxc_omp.h" diff --git a/src/USER-OMP/reaxc_torsion_angles_omp.cpp b/src/USER-OMP/reaxc_torsion_angles_omp.cpp index 7d567b259c..2b9afae341 100644 --- a/src/USER-OMP/reaxc_torsion_angles_omp.cpp +++ b/src/USER-OMP/reaxc_torsion_angles_omp.cpp @@ -23,7 +23,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_torsion_angles_omp.h" diff --git a/src/USER-OMP/reaxc_valence_angles_omp.cpp b/src/USER-OMP/reaxc_valence_angles_omp.cpp index f9117d3a53..c42b97958f 100644 --- a/src/USER-OMP/reaxc_valence_angles_omp.cpp +++ b/src/USER-OMP/reaxc_valence_angles_omp.cpp @@ -23,7 +23,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_valence_angles_omp.h" diff --git a/src/USER-OMP/respa_omp.cpp b/src/USER-OMP/respa_omp.cpp index b8d0af5c86..c9ba867cfa 100644 --- a/src/USER-OMP/respa_omp.cpp +++ b/src/USER-OMP/respa_omp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/thr_data.cpp b/src/USER-OMP/thr_data.cpp index 0ce2c3718a..6a0ce9ba3e 100644 --- a/src/USER-OMP/thr_data.cpp +++ b/src/USER-OMP/thr_data.cpp @@ -1,6 +1,6 @@ /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-OMP/thr_omp.cpp b/src/USER-OMP/thr_omp.cpp index 2e75e7c1e4..0a8611707b 100644 --- a/src/USER-OMP/thr_omp.cpp +++ b/src/USER-OMP/thr_omp.cpp @@ -1,6 +1,6 @@ /* ------------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp index 80ab531e70..b9c42b45d0 100644 --- a/src/USER-PHONON/dynamical_matrix.cpp +++ b/src/USER-PHONON/dynamical_matrix.cpp @@ -457,7 +457,7 @@ void DynamicalMatrix::dynmat_clear(double **dynmat) void DynamicalMatrix::convert_units(const char *style) { // physical constants from: - // http://physics.nist.gov/cuu/Constants/Table/allascii.txt + // https://physics.nist.gov/cuu/Constants/Table/allascii.txt // using thermochemical calorie = 4.184 J if (strcmp(style,"lj") == 0) { diff --git a/src/USER-PHONON/fix_phonon.cpp b/src/USER-PHONON/fix_phonon.cpp index d8900d2348..a4915d6930 100644 --- a/src/USER-PHONON/fix_phonon.cpp +++ b/src/USER-PHONON/fix_phonon.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PHONON/third_order.cpp b/src/USER-PHONON/third_order.cpp index 955e5d940e..32ced74cad 100644 --- a/src/USER-PHONON/third_order.cpp +++ b/src/USER-PHONON/third_order.cpp @@ -451,7 +451,7 @@ void ThirdOrder::force_clear() void ThirdOrder::convert_units(const char *style) { // physical constants from: - // http://physics.nist.gov/cuu/Constants/Table/allascii.txt + // https://physics.nist.gov/cuu/Constants/Table/allascii.txt // using thermochemical calorie = 4.184 J if (strcmp(style,"lj") == 0) { diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp index 3d2acacc1e..b1397b8eeb 100644 --- a/src/USER-PLUMED/fix_plumed.cpp +++ b/src/USER-PLUMED/fix_plumed.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp index 497fb7f972..db472aac85 100644 --- a/src/USER-PTM/compute_ptm_atom.cpp +++ b/src/USER-PTM/compute_ptm_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QMMM/fix_qmmm.cpp b/src/USER-QMMM/fix_qmmm.cpp index f6d0f9300a..32b77aaf80 100644 --- a/src/USER-QMMM/fix_qmmm.cpp +++ b/src/USER-QMMM/fix_qmmm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QTB/fix_qbmsst.cpp b/src/USER-QTB/fix_qbmsst.cpp index 94de771f74..26a4716704 100644 --- a/src/USER-QTB/fix_qbmsst.cpp +++ b/src/USER-QTB/fix_qbmsst.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QTB/fix_qtb.cpp b/src/USER-QTB/fix_qtb.cpp index a53baf4083..16e01faa54 100644 --- a/src/USER-QTB/fix_qtb.cpp +++ b/src/USER-QTB/fix_qtb.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp index d2093941a0..6b4b4ff576 100644 --- a/src/USER-QUIP/pair_quip.cpp +++ b/src/USER-QUIP/pair_quip.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REACTION/README b/src/USER-REACTION/README index ed2e760e64..f5fc929c9d 100644 --- a/src/USER-REACTION/README +++ b/src/USER-REACTION/README @@ -19,5 +19,6 @@ The REACTER methodology is detailed in: Gissinger et al., Polymer 128, 211-217 (2017) https://doi.org/10.1016/j.polymer.2017.09.038 -This package was created by Jacob Gissinger (jrgiss05@gmail.com), -while at the NASA Langley Research Center. +This package was created by Jacob Gissinger +(jacob.r.gissinger@gmail.com), while at the NASA Langley Research +Center. diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 28a7ca92e7..83a3033cc2 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -http://lammps.sandia.gov, Sandia National Laboratories +https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/compute_spec_atom.cpp b/src/USER-REAXC/compute_spec_atom.cpp index 1c4856d728..5b5a6494e5 100644 --- a/src/USER-REAXC/compute_spec_atom.cpp +++ b/src/USER-REAXC/compute_spec_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Labo0ratories + https://lammps.sandia.gov/, Sandia National Labo0ratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index 33a9633c0f..6db17d4d61 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_reaxc.cpp b/src/USER-REAXC/fix_reaxc.cpp index 2200d66daa..a9793b8321 100644 --- a/src/USER-REAXC/fix_reaxc.cpp +++ b/src/USER-REAXC/fix_reaxc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_reaxc_bonds.cpp b/src/USER-REAXC/fix_reaxc_bonds.cpp index a16446e769..91f7f52ccc 100644 --- a/src/USER-REAXC/fix_reaxc_bonds.cpp +++ b/src/USER-REAXC/fix_reaxc_bonds.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/fix_reaxc_species.cpp b/src/USER-REAXC/fix_reaxc_species.cpp index 9527485705..e90cde2529 100644 --- a/src/USER-REAXC/fix_reaxc_species.cpp +++ b/src/USER-REAXC/fix_reaxc_species.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index fd97a26359..d13a48cb6d 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-REAXC/reaxc_allocate.cpp b/src/USER-REAXC/reaxc_allocate.cpp index 0390769b53..8e7c8b2b23 100644 --- a/src/USER-REAXC/reaxc_allocate.cpp +++ b/src/USER-REAXC/reaxc_allocate.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_allocate.h" diff --git a/src/USER-REAXC/reaxc_bond_orders.cpp b/src/USER-REAXC/reaxc_bond_orders.cpp index 869e796661..afa6c0ba5e 100644 --- a/src/USER-REAXC/reaxc_bond_orders.cpp +++ b/src/USER-REAXC/reaxc_bond_orders.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_bond_orders.h" diff --git a/src/USER-REAXC/reaxc_bonds.cpp b/src/USER-REAXC/reaxc_bonds.cpp index 4cfd2a3c3a..dd5b8ad89e 100644 --- a/src/USER-REAXC/reaxc_bonds.cpp +++ b/src/USER-REAXC/reaxc_bonds.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_bonds.h" diff --git a/src/USER-REAXC/reaxc_control.cpp b/src/USER-REAXC/reaxc_control.cpp index 1c8c24c315..b805e46bf9 100644 --- a/src/USER-REAXC/reaxc_control.cpp +++ b/src/USER-REAXC/reaxc_control.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_control.h" diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp index b865b48ad3..e4826e78c3 100644 --- a/src/USER-REAXC/reaxc_ffield.cpp +++ b/src/USER-REAXC/reaxc_ffield.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_ffield.h" diff --git a/src/USER-REAXC/reaxc_forces.cpp b/src/USER-REAXC/reaxc_forces.cpp index 91f1ed55f4..2ebffed25e 100644 --- a/src/USER-REAXC/reaxc_forces.cpp +++ b/src/USER-REAXC/reaxc_forces.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_forces.h" diff --git a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp b/src/USER-REAXC/reaxc_hydrogen_bonds.cpp index 5929703bad..780b5f04a4 100644 --- a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp +++ b/src/USER-REAXC/reaxc_hydrogen_bonds.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_hydrogen_bonds.h" diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp index 66585dad4a..e651f272ac 100644 --- a/src/USER-REAXC/reaxc_init_md.cpp +++ b/src/USER-REAXC/reaxc_init_md.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_init_md.h" diff --git a/src/USER-REAXC/reaxc_io_tools.cpp b/src/USER-REAXC/reaxc_io_tools.cpp index 866e3c9891..3e1c00307d 100644 --- a/src/USER-REAXC/reaxc_io_tools.cpp +++ b/src/USER-REAXC/reaxc_io_tools.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_io_tools.h" diff --git a/src/USER-REAXC/reaxc_list.cpp b/src/USER-REAXC/reaxc_list.cpp index ea59b84ff9..ff5cf98900 100644 --- a/src/USER-REAXC/reaxc_list.cpp +++ b/src/USER-REAXC/reaxc_list.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_list.h" diff --git a/src/USER-REAXC/reaxc_lookup.cpp b/src/USER-REAXC/reaxc_lookup.cpp index 5ca4a30b8c..e39412ace6 100644 --- a/src/USER-REAXC/reaxc_lookup.cpp +++ b/src/USER-REAXC/reaxc_lookup.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_lookup.h" diff --git a/src/USER-REAXC/reaxc_multi_body.cpp b/src/USER-REAXC/reaxc_multi_body.cpp index ed1a3d5ac1..00c8fbab2d 100644 --- a/src/USER-REAXC/reaxc_multi_body.cpp +++ b/src/USER-REAXC/reaxc_multi_body.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_multi_body.h" diff --git a/src/USER-REAXC/reaxc_nonbonded.cpp b/src/USER-REAXC/reaxc_nonbonded.cpp index 497a1a0ebe..ccb8f0fed0 100644 --- a/src/USER-REAXC/reaxc_nonbonded.cpp +++ b/src/USER-REAXC/reaxc_nonbonded.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_nonbonded.h" diff --git a/src/USER-REAXC/reaxc_reset_tools.cpp b/src/USER-REAXC/reaxc_reset_tools.cpp index 91b1a9e14f..e400f38970 100644 --- a/src/USER-REAXC/reaxc_reset_tools.cpp +++ b/src/USER-REAXC/reaxc_reset_tools.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_reset_tools.h" diff --git a/src/USER-REAXC/reaxc_system_props.cpp b/src/USER-REAXC/reaxc_system_props.cpp index 166f070be6..e2cd7215aa 100644 --- a/src/USER-REAXC/reaxc_system_props.cpp +++ b/src/USER-REAXC/reaxc_system_props.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_system_props.h" diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp index b78b00568d..b27a1635fe 100644 --- a/src/USER-REAXC/reaxc_tool_box.cpp +++ b/src/USER-REAXC/reaxc_tool_box.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_tool_box.h" diff --git a/src/USER-REAXC/reaxc_torsion_angles.cpp b/src/USER-REAXC/reaxc_torsion_angles.cpp index ce944b217f..380fbf4a02 100644 --- a/src/USER-REAXC/reaxc_torsion_angles.cpp +++ b/src/USER-REAXC/reaxc_torsion_angles.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_torsion_angles.h" diff --git a/src/USER-REAXC/reaxc_traj.cpp b/src/USER-REAXC/reaxc_traj.cpp index 698715de22..b71d883c7d 100644 --- a/src/USER-REAXC/reaxc_traj.cpp +++ b/src/USER-REAXC/reaxc_traj.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_traj.h" diff --git a/src/USER-REAXC/reaxc_valence_angles.cpp b/src/USER-REAXC/reaxc_valence_angles.cpp index 560955fa9d..14c57773c7 100644 --- a/src/USER-REAXC/reaxc_valence_angles.cpp +++ b/src/USER-REAXC/reaxc_valence_angles.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_valence_angles.h" diff --git a/src/USER-REAXC/reaxc_vector.cpp b/src/USER-REAXC/reaxc_vector.cpp index 207d745df3..edee65d637 100644 --- a/src/USER-REAXC/reaxc_vector.cpp +++ b/src/USER-REAXC/reaxc_vector.cpp @@ -21,7 +21,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ----------------------------------------------------------------------*/ #include "reaxc_vector.h" diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp index 42f46cd005..9cc7c408c1 100644 --- a/src/USER-SCAFACOS/scafacos.cpp +++ b/src/USER-SCAFACOS/scafacos.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SDPD/fix_meso_move.cpp b/src/USER-SDPD/fix_meso_move.cpp index ca76963033..75a5179f8e 100644 --- a/src/USER-SDPD/fix_meso_move.cpp +++ b/src/USER-SDPD/fix_meso_move.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SDPD/fix_rigid_meso.cpp b/src/USER-SDPD/fix_rigid_meso.cpp index 01dd2bb99b..35fb89aee7 100644 --- a/src/USER-SDPD/fix_rigid_meso.cpp +++ b/src/USER-SDPD/fix_rigid_meso.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp index b3a084ab1d..db7e5f0222 100644 --- a/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp +++ b/src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp index 26b63b6022..a7e7532c65 100644 --- a/src/USER-SMD/atom_vec_smd.cpp +++ b/src/USER-SMD/atom_vec_smd.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_contact_radius.cpp b/src/USER-SMD/compute_smd_contact_radius.cpp index ccab79f85e..3204c69a69 100644 --- a/src/USER-SMD/compute_smd_contact_radius.cpp +++ b/src/USER-SMD/compute_smd_contact_radius.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_damage.cpp b/src/USER-SMD/compute_smd_damage.cpp index 9e58903c95..2636ee52c1 100644 --- a/src/USER-SMD/compute_smd_damage.cpp +++ b/src/USER-SMD/compute_smd_damage.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_hourglass_error.cpp b/src/USER-SMD/compute_smd_hourglass_error.cpp index 4118025039..9162eb447b 100644 --- a/src/USER-SMD/compute_smd_hourglass_error.cpp +++ b/src/USER-SMD/compute_smd_hourglass_error.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_internal_energy.cpp b/src/USER-SMD/compute_smd_internal_energy.cpp index c7b11e22cf..43273271fe 100644 --- a/src/USER-SMD/compute_smd_internal_energy.cpp +++ b/src/USER-SMD/compute_smd_internal_energy.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_plastic_strain.cpp b/src/USER-SMD/compute_smd_plastic_strain.cpp index 842d848890..7cb40ab68a 100644 --- a/src/USER-SMD/compute_smd_plastic_strain.cpp +++ b/src/USER-SMD/compute_smd_plastic_strain.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_plastic_strain_rate.cpp b/src/USER-SMD/compute_smd_plastic_strain_rate.cpp index 907e503f54..d5d7ac7e16 100644 --- a/src/USER-SMD/compute_smd_plastic_strain_rate.cpp +++ b/src/USER-SMD/compute_smd_plastic_strain_rate.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_rho.cpp b/src/USER-SMD/compute_smd_rho.cpp index 89db0b0acd..d97b1ecbe5 100644 --- a/src/USER-SMD/compute_smd_rho.cpp +++ b/src/USER-SMD/compute_smd_rho.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_defgrad.cpp b/src/USER-SMD/compute_smd_tlsph_defgrad.cpp index b283a41c4f..96e6a638b9 100644 --- a/src/USER-SMD/compute_smd_tlsph_defgrad.cpp +++ b/src/USER-SMD/compute_smd_tlsph_defgrad.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_dt.cpp b/src/USER-SMD/compute_smd_tlsph_dt.cpp index a02ff838d4..ee9f3e0db2 100644 --- a/src/USER-SMD/compute_smd_tlsph_dt.cpp +++ b/src/USER-SMD/compute_smd_tlsph_dt.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp b/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp index f5f14fa500..796c16b369 100644 --- a/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp +++ b/src/USER-SMD/compute_smd_tlsph_num_neighs.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_shape.cpp b/src/USER-SMD/compute_smd_tlsph_shape.cpp index a978fd2e9e..2dce1fbd3a 100644 --- a/src/USER-SMD/compute_smd_tlsph_shape.cpp +++ b/src/USER-SMD/compute_smd_tlsph_shape.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_strain.cpp b/src/USER-SMD/compute_smd_tlsph_strain.cpp index 5e86f4fd38..f2f7bc2044 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain.cpp +++ b/src/USER-SMD/compute_smd_tlsph_strain.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp b/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp index 3d9f467694..aa1f490afb 100644 --- a/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp +++ b/src/USER-SMD/compute_smd_tlsph_strain_rate.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_tlsph_stress.cpp b/src/USER-SMD/compute_smd_tlsph_stress.cpp index f668a7f82b..8314b4cbea 100644 --- a/src/USER-SMD/compute_smd_tlsph_stress.cpp +++ b/src/USER-SMD/compute_smd_tlsph_stress.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_triangle_vertices.cpp b/src/USER-SMD/compute_smd_triangle_vertices.cpp index 46555559d3..9f2f11ebdf 100644 --- a/src/USER-SMD/compute_smd_triangle_vertices.cpp +++ b/src/USER-SMD/compute_smd_triangle_vertices.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_effm.cpp b/src/USER-SMD/compute_smd_ulsph_effm.cpp index 4285d1c981..c1668f2932 100644 --- a/src/USER-SMD/compute_smd_ulsph_effm.cpp +++ b/src/USER-SMD/compute_smd_ulsph_effm.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp b/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp index 57460c2929..54b300a261 100644 --- a/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp +++ b/src/USER-SMD/compute_smd_ulsph_num_neighs.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_strain.cpp b/src/USER-SMD/compute_smd_ulsph_strain.cpp index a4211a6b60..3a45301033 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain.cpp +++ b/src/USER-SMD/compute_smd_ulsph_strain.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp b/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp index 9118e6dded..13c6a59aa1 100644 --- a/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp +++ b/src/USER-SMD/compute_smd_ulsph_strain_rate.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_ulsph_stress.cpp b/src/USER-SMD/compute_smd_ulsph_stress.cpp index c7078a5741..18c23cc073 100644 --- a/src/USER-SMD/compute_smd_ulsph_stress.cpp +++ b/src/USER-SMD/compute_smd_ulsph_stress.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/compute_smd_vol.cpp b/src/USER-SMD/compute_smd_vol.cpp index 46aa7ea3c4..9590417747 100644 --- a/src/USER-SMD/compute_smd_vol.cpp +++ b/src/USER-SMD/compute_smd_vol.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_adjust_dt.cpp b/src/USER-SMD/fix_smd_adjust_dt.cpp index 047406f25d..7d1eed2fa5 100644 --- a/src/USER-SMD/fix_smd_adjust_dt.cpp +++ b/src/USER-SMD/fix_smd_adjust_dt.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_integrate_tlsph.cpp b/src/USER-SMD/fix_smd_integrate_tlsph.cpp index 741bd6ba14..9298798977 100644 --- a/src/USER-SMD/fix_smd_integrate_tlsph.cpp +++ b/src/USER-SMD/fix_smd_integrate_tlsph.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_integrate_ulsph.cpp b/src/USER-SMD/fix_smd_integrate_ulsph.cpp index fba327026d..8a40becf8d 100644 --- a/src/USER-SMD/fix_smd_integrate_ulsph.cpp +++ b/src/USER-SMD/fix_smd_integrate_ulsph.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_move_triangulated_surface.cpp b/src/USER-SMD/fix_smd_move_triangulated_surface.cpp index ac77a7965d..58b9889031 100644 --- a/src/USER-SMD/fix_smd_move_triangulated_surface.cpp +++ b/src/USER-SMD/fix_smd_move_triangulated_surface.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_setvel.cpp b/src/USER-SMD/fix_smd_setvel.cpp index 3301999270..f4c23e9f7a 100644 --- a/src/USER-SMD/fix_smd_setvel.cpp +++ b/src/USER-SMD/fix_smd_setvel.cpp @@ -12,7 +12,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp index 476445388a..1c1fb539f3 100644 --- a/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp +++ b/src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/fix_smd_wall_surface.cpp b/src/USER-SMD/fix_smd_wall_surface.cpp index b55268a3ec..f37c9ec873 100644 --- a/src/USER-SMD/fix_smd_wall_surface.cpp +++ b/src/USER-SMD/fix_smd_wall_surface.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_hertz.cpp b/src/USER-SMD/pair_smd_hertz.cpp index c966f5ba75..763a0431c7 100644 --- a/src/USER-SMD/pair_smd_hertz.cpp +++ b/src/USER-SMD/pair_smd_hertz.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/pair_smd_tlsph.cpp b/src/USER-SMD/pair_smd_tlsph.cpp index 3c87119553..208be69acc 100644 --- a/src/USER-SMD/pair_smd_tlsph.cpp +++ b/src/USER-SMD/pair_smd_tlsph.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -180,11 +180,11 @@ void PairTlsph::PreCompute() { h = 2.0 * radius[i]; r0 = 0.0; spiky_kernel_and_derivative(h, r0, domain->dimension, wf, wfd); - shepardWeight = wf * voli; jnum = npartner[i]; irad = radius[i]; voli = vfrac[i]; + shepardWeight = wf * voli; // initialize Eigen data structures from LAMMPS data structures for (idim = 0; idim < 3; idim++) { @@ -678,7 +678,8 @@ void PairTlsph::ComputeForces(int eflag, int vflag) { } // end loop over jj neighbors of i - if (shepardWeight != 0.0) { + // avoid division by zero and overflow + if ((shepardWeight != 0.0) && (fabs(hourglass_error[i]) < 1.0e300)){ hourglass_error[i] /= shepardWeight; } @@ -974,7 +975,7 @@ void PairTlsph::settings(int narg, char **arg) { printf("... will update reference configuration if ratio pairwise distance / smoothing length exceeds %g\n", update_threshold); } else if (update_method == UPDATE_NONE) { - printf("... will never update reference configuration"); + printf("... will never update reference configuration\n"); } printf( ">>========>>========>>========>>========>>========>>========>>========>>========>>========>>========>>========>>========\n"); diff --git a/src/USER-SMD/pair_smd_triangulated_surface.cpp b/src/USER-SMD/pair_smd_triangulated_surface.cpp index 6e702ef825..544a31c817 100644 --- a/src/USER-SMD/pair_smd_triangulated_surface.cpp +++ b/src/USER-SMD/pair_smd_triangulated_surface.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -517,7 +517,7 @@ double PairTriSurf::memory_usage() { % The algorithm is based on % "David Eberly, 'Distance Between Point and Triangle in 3D', % Geometric Tools, LLC, (1999)" - % http:\\www.geometrictools.com/Documentation/DistancePoint3Triangle3.pdf + % https://www.geometrictools.com/Documentation/DistancePoint3Triangle3.pdf % % ^t % \ | @@ -739,7 +739,7 @@ double PairTriSurf::memory_usage() { * % The algorithm is based on % "David Eberly, 'Distance Between Point and Triangle in 3D', % Geometric Tools, LLC, (1999)" - % http:\\www.geometrictools.com/Documentation/DistancePoint3Triangle3.pdf + % https://www.geometrictools.com/Documentation/DistancePoint3Triangle3.pdf */ void PairTriSurf::PointTriangleDistance(const Vector3d sourcePosition, const Vector3d TRI0, const Vector3d TRI1, diff --git a/src/USER-SMD/pair_smd_ulsph.cpp b/src/USER-SMD/pair_smd_ulsph.cpp index bbb8cf3729..510d3e1a66 100644 --- a/src/USER-SMD/pair_smd_ulsph.cpp +++ b/src/USER-SMD/pair_smd_ulsph.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMD/smd_material_models.cpp b/src/USER-SMD/smd_material_models.cpp index 942b6a8cab..0d02cbe062 100644 --- a/src/USER-SMD/smd_material_models.cpp +++ b/src/USER-SMD/smd_material_models.cpp @@ -11,7 +11,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp index d84f302304..94647cb552 100644 --- a/src/USER-SMTBQ/pair_smtbq.cpp +++ b/src/USER-SMTBQ/pair_smtbq.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -35,7 +35,7 @@ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details: - . + . ------------------------------------------------------------------------- */ #include "pair_smtbq.h" diff --git a/src/USER-SPH/atom_vec_sph.cpp b/src/USER-SPH/atom_vec_sph.cpp index c653d6f7be..2a2f688b34 100644 --- a/src/USER-SPH/atom_vec_sph.cpp +++ b/src/USER-SPH/atom_vec_sph.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/compute_sph_e_atom.cpp b/src/USER-SPH/compute_sph_e_atom.cpp index d8142fd790..f8297f2c32 100644 --- a/src/USER-SPH/compute_sph_e_atom.cpp +++ b/src/USER-SPH/compute_sph_e_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/compute_sph_rho_atom.cpp b/src/USER-SPH/compute_sph_rho_atom.cpp index edc788a1ab..ebd11c906d 100644 --- a/src/USER-SPH/compute_sph_rho_atom.cpp +++ b/src/USER-SPH/compute_sph_rho_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/compute_sph_t_atom.cpp b/src/USER-SPH/compute_sph_t_atom.cpp index 253e637485..9369a19faf 100644 --- a/src/USER-SPH/compute_sph_t_atom.cpp +++ b/src/USER-SPH/compute_sph_t_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/fix_sph.cpp b/src/USER-SPH/fix_sph.cpp index 843edc8e92..7c58ac1248 100644 --- a/src/USER-SPH/fix_sph.cpp +++ b/src/USER-SPH/fix_sph.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/fix_sph_stationary.cpp b/src/USER-SPH/fix_sph_stationary.cpp index 56ac71f2c5..27cdd3129d 100644 --- a/src/USER-SPH/fix_sph_stationary.cpp +++ b/src/USER-SPH/fix_sph_stationary.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_heatconduction.cpp b/src/USER-SPH/pair_sph_heatconduction.cpp index fb8c928f2d..9402d3dcb2 100644 --- a/src/USER-SPH/pair_sph_heatconduction.cpp +++ b/src/USER-SPH/pair_sph_heatconduction.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_idealgas.cpp b/src/USER-SPH/pair_sph_idealgas.cpp index 5480ff8e4c..ffb6f29470 100644 --- a/src/USER-SPH/pair_sph_idealgas.cpp +++ b/src/USER-SPH/pair_sph_idealgas.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_lj.cpp b/src/USER-SPH/pair_sph_lj.cpp index eb76d800c8..47e5ba79d6 100644 --- a/src/USER-SPH/pair_sph_lj.cpp +++ b/src/USER-SPH/pair_sph_lj.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_rhosum.cpp b/src/USER-SPH/pair_sph_rhosum.cpp index 3d3065f839..7b5eeed58b 100644 --- a/src/USER-SPH/pair_sph_rhosum.cpp +++ b/src/USER-SPH/pair_sph_rhosum.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_taitwater.cpp b/src/USER-SPH/pair_sph_taitwater.cpp index c0051201d0..5ad70e7bcc 100644 --- a/src/USER-SPH/pair_sph_taitwater.cpp +++ b/src/USER-SPH/pair_sph_taitwater.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-SPH/pair_sph_taitwater_morris.cpp b/src/USER-SPH/pair_sph_taitwater_morris.cpp index 497aea293b..3d12b41b08 100644 --- a/src/USER-SPH/pair_sph_taitwater_morris.cpp +++ b/src/USER-SPH/pair_sph_taitwater_morris.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_force_tally.cpp b/src/USER-TALLY/compute_force_tally.cpp index a5ad46e77b..e9b507ff11 100644 --- a/src/USER-TALLY/compute_force_tally.cpp +++ b/src/USER-TALLY/compute_force_tally.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_heat_flux_tally.cpp b/src/USER-TALLY/compute_heat_flux_tally.cpp index f57899c593..18edae46ea 100644 --- a/src/USER-TALLY/compute_heat_flux_tally.cpp +++ b/src/USER-TALLY/compute_heat_flux_tally.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_pe_mol_tally.cpp b/src/USER-TALLY/compute_pe_mol_tally.cpp index 77bf7973da..d4a7e80602 100644 --- a/src/USER-TALLY/compute_pe_mol_tally.cpp +++ b/src/USER-TALLY/compute_pe_mol_tally.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_pe_tally.cpp b/src/USER-TALLY/compute_pe_tally.cpp index e330b56a80..3d589aed70 100644 --- a/src/USER-TALLY/compute_pe_tally.cpp +++ b/src/USER-TALLY/compute_pe_tally.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-TALLY/compute_stress_tally.cpp b/src/USER-TALLY/compute_stress_tally.cpp index 58d42cd93d..c2c474fb1c 100644 --- a/src/USER-TALLY/compute_stress_tally.cpp +++ b/src/USER-TALLY/compute_stress_tally.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/compute_pressure_uef.cpp b/src/USER-UEF/compute_pressure_uef.cpp index e0c5f667a7..bb097defab 100644 --- a/src/USER-UEF/compute_pressure_uef.cpp +++ b/src/USER-UEF/compute_pressure_uef.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/compute_temp_uef.cpp b/src/USER-UEF/compute_temp_uef.cpp index 698c4452c2..0fb80c7724 100644 --- a/src/USER-UEF/compute_temp_uef.cpp +++ b/src/USER-UEF/compute_temp_uef.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/dump_cfg_uef.cpp b/src/USER-UEF/dump_cfg_uef.cpp index 8e6268eee6..4b1c8cc2c6 100644 --- a/src/USER-UEF/dump_cfg_uef.cpp +++ b/src/USER-UEF/dump_cfg_uef.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/fix_nh_uef.cpp b/src/USER-UEF/fix_nh_uef.cpp index e833502952..b757900703 100644 --- a/src/USER-UEF/fix_nh_uef.cpp +++ b/src/USER-UEF/fix_nh_uef.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/fix_npt_uef.cpp b/src/USER-UEF/fix_npt_uef.cpp index b8ab1eccf9..dc9666ce0f 100644 --- a/src/USER-UEF/fix_npt_uef.cpp +++ b/src/USER-UEF/fix_npt_uef.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/fix_nvt_uef.cpp b/src/USER-UEF/fix_nvt_uef.cpp index 2fd4a28545..1a81649325 100644 --- a/src/USER-UEF/fix_nvt_uef.cpp +++ b/src/USER-UEF/fix_nvt_uef.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-UEF/uef_utils.cpp b/src/USER-UEF/uef_utils.cpp index 75d4ee8895..5fc92618b3 100644 --- a/src/USER-UEF/uef_utils.cpp +++ b/src/USER-UEF/uef_utils.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -15,11 +15,11 @@ This class contains functions to calculate the evolution of the periodic simulation box under elongational flow as described by Matthew Dobson - in the arXiv preprint at http://arxiv.org/abs/1408.7078 + in the arXiv preprint at https://arxiv.org/abs/1408.7078 Additionally, there are methods to do a lattice reduction to further reduce the simulation box using the method of Igor Semaev at - http://link.springer.com/chapter/10.1007%2F3-540-44670-2_13 + https://link.springer.com/chapter/10.1007%2F3-540-44670-2_13 */ #include diff --git a/src/USER-VTK/dump_vtk.cpp b/src/USER-VTK/dump_vtk.cpp index 1e0f520dc8..98b8e0bb35 100644 --- a/src/USER-VTK/dump_vtk.cpp +++ b/src/USER-VTK/dump_vtk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/angle_cross.cpp b/src/USER-YAFF/angle_cross.cpp index 69dac7f58b..f167b51306 100644 --- a/src/USER-YAFF/angle_cross.cpp +++ b/src/USER-YAFF/angle_cross.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/angle_mm3.cpp b/src/USER-YAFF/angle_mm3.cpp index d165a2d17c..f39725413b 100644 --- a/src/USER-YAFF/angle_mm3.cpp +++ b/src/USER-YAFF/angle_mm3.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/bond_mm3.cpp b/src/USER-YAFF/bond_mm3.cpp index 2c310c6310..67d9c14bbe 100644 --- a/src/USER-YAFF/bond_mm3.cpp +++ b/src/USER-YAFF/bond_mm3.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/improper_distharm.cpp b/src/USER-YAFF/improper_distharm.cpp index 757695c3c8..d32dd3deca 100644 --- a/src/USER-YAFF/improper_distharm.cpp +++ b/src/USER-YAFF/improper_distharm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/improper_sqdistharm.cpp b/src/USER-YAFF/improper_sqdistharm.cpp index 79245d3413..4bebdf9967 100644 --- a/src/USER-YAFF/improper_sqdistharm.cpp +++ b/src/USER-YAFF/improper_sqdistharm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp index 5508ffbfdc..556d303d30 100644 --- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp index d63f42cf3a..47ddf8c7ad 100644 --- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp +++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp index 1d7d4b8149..50ebe8b7cf 100644 --- a/src/VORONOI/compute_voronoi_atom.cpp +++ b/src/VORONOI/compute_voronoi_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle.cpp b/src/angle.cpp index 4eedd7c69b..97b2c4c3e1 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle_deprecated.cpp b/src/angle_deprecated.cpp index 7c2426739d..ccb624b39e 100644 --- a/src/angle_deprecated.cpp +++ b/src/angle_deprecated.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle_hybrid.cpp b/src/angle_hybrid.cpp index 70779aa7b2..94b941c234 100644 --- a/src/angle_hybrid.cpp +++ b/src/angle_hybrid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/angle_zero.cpp b/src/angle_zero.cpp index 9d8255e84c..42ed741686 100644 --- a/src/angle_zero.cpp +++ b/src/angle_zero.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom.cpp b/src/atom.cpp index b8bfc1b659..9a2bc75f06 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -1910,7 +1910,7 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, onemol->avec_body->set_quat(ilocal,onemol->quat_external); } - if (molecular != 1) return; + if (molecular != Atom::MOLECULAR) return; // add bond topology info // for molecular atom styles, but not atom style template diff --git a/src/atom_map.cpp b/src/atom_map.cpp index 8d8f4ef934..6961d599c5 100644 --- a/src/atom_map.cpp +++ b/src/atom_map.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index b6275795f8..e464d31b77 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index 1cd409a354..9535568d63 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index ad83b372a9..0310e10540 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index e50bf6fe35..cb28dd4a58 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 6518a5fc89..3bdeff67af 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index a8d2adb39a..885299982b 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index 9dd1eba372..dd899fbb7e 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index 27dc95e360..4a451b1ed6 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 138a9966a8..77a46c2b59 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/balance.cpp b/src/balance.cpp index 5a8b787ce1..376f576a1b 100644 --- a/src/balance.cpp +++ b/src/balance.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/body.cpp b/src/body.cpp index 9bc0bfc041..35d6e53753 100644 --- a/src/body.cpp +++ b/src/body.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond.cpp b/src/bond.cpp index 1ff7017132..1912d15aa7 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond_deprecated.cpp b/src/bond_deprecated.cpp index 5422ab35f6..0c7fe6ed8b 100644 --- a/src/bond_deprecated.cpp +++ b/src/bond_deprecated.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp index 46eeab5802..bcd079105f 100644 --- a/src/bond_hybrid.cpp +++ b/src/bond_hybrid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/bond_zero.cpp b/src/bond_zero.cpp index 06e5549161..fa124a49ae 100644 --- a/src/bond_zero.cpp +++ b/src/bond_zero.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/change_box.cpp b/src/change_box.cpp index a214a56969..ba99e1b6e1 100644 --- a/src/change_box.cpp +++ b/src/change_box.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/citeme.cpp b/src/citeme.cpp index b638eaf475..4b1b627298 100644 --- a/src/citeme.cpp +++ b/src/citeme.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -18,7 +18,7 @@ using namespace LAMMPS_NS; static const char cite_header[] = "This LAMMPS simulation made specific use of work described in the\n" - "following references. See http://lammps.sandia.gov/cite.html\n" + "following references. See https://lammps.sandia.gov/cite.html\n" "for details.\n\n"; static const char cite_nagline[] = "\nPlease see the log.cite file " diff --git a/src/comm.cpp b/src/comm.cpp index 32a4152294..77d1ade148 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp index 374c394b0b..1af471bf37 100644 --- a/src/comm_brick.cpp +++ b/src/comm_brick.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp index dbdc887097..b4e03c6e57 100644 --- a/src/comm_tiled.cpp +++ b/src/comm_tiled.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute.cpp b/src/compute.cpp index bd07b0c6d6..36364888cb 100644 --- a/src/compute.cpp +++ b/src/compute.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_adf.cpp b/src/compute_adf.cpp index e0213872d6..e58782131c 100644 --- a/src/compute_adf.cpp +++ b/src/compute_adf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp index 97f8c6ff9e..7380c02487 100644 --- a/src/compute_aggregate_atom.cpp +++ b/src/compute_aggregate_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_angle.cpp b/src/compute_angle.cpp index 83daeedb9a..fb881d86f2 100644 --- a/src/compute_angle.cpp +++ b/src/compute_angle.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp index ec031875eb..f4dab647fe 100644 --- a/src/compute_angle_local.cpp +++ b/src/compute_angle_local.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp index eb22dcee5d..03c65deb19 100644 --- a/src/compute_angmom_chunk.cpp +++ b/src/compute_angmom_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_bond.cpp b/src/compute_bond.cpp index f7c4206857..18cb6c3614 100644 --- a/src/compute_bond.cpp +++ b/src/compute_bond.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp index 1ae4d1b079..06d351b7c6 100644 --- a/src/compute_bond_local.cpp +++ b/src/compute_bond_local.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp index af32a8e9a3..da5e88030e 100644 --- a/src/compute_centro_atom.cpp +++ b/src/compute_centro_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp index 499d903451..d17d402a3d 100644 --- a/src/compute_centroid_stress_atom.cpp +++ b/src/compute_centroid_stress_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index 7fe9394b43..ac878183ed 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp index b3b57d75d3..1e3f9575d7 100644 --- a/src/compute_chunk_spread_atom.cpp +++ b/src/compute_chunk_spread_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp index fa31e738bc..2056ff99a8 100644 --- a/src/compute_cluster_atom.cpp +++ b/src/compute_cluster_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_cna_atom.cpp b/src/compute_cna_atom.cpp index 9a7a9b5d15..cfc649ec0b 100644 --- a/src/compute_cna_atom.cpp +++ b/src/compute_cna_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_com.cpp b/src/compute_com.cpp index 2496aa9446..6dee73f82a 100644 --- a/src/compute_com.cpp +++ b/src/compute_com.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp index 39ea6cfa82..57685cf5a5 100644 --- a/src/compute_com_chunk.cpp +++ b/src/compute_com_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_contact_atom.cpp b/src/compute_contact_atom.cpp index 11f0c14893..f87d49c439 100644 --- a/src/compute_contact_atom.cpp +++ b/src/compute_contact_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp index 05d299fa26..21284549b6 100644 --- a/src/compute_coord_atom.cpp +++ b/src/compute_coord_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_deprecated.cpp b/src/compute_deprecated.cpp index 4b7e3dae3c..0f5b7407e8 100644 --- a/src/compute_deprecated.cpp +++ b/src/compute_deprecated.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_dihedral.cpp b/src/compute_dihedral.cpp index 64d9c8b37e..fb2c9db4b7 100644 --- a/src/compute_dihedral.cpp +++ b/src/compute_dihedral.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp index 64bcdc16fb..d895bd33ec 100644 --- a/src/compute_dihedral_local.cpp +++ b/src/compute_dihedral_local.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp index f387786b83..2197c8d598 100644 --- a/src/compute_dipole_chunk.cpp +++ b/src/compute_dipole_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp index bd939f1402..d0912df6d3 100644 --- a/src/compute_displace_atom.cpp +++ b/src/compute_displace_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_erotate_sphere.cpp b/src/compute_erotate_sphere.cpp index 447b28b51a..c7ead78557 100644 --- a/src/compute_erotate_sphere.cpp +++ b/src/compute_erotate_sphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_erotate_sphere_atom.cpp b/src/compute_erotate_sphere_atom.cpp index d3f0d723c6..ca15a5d917 100644 --- a/src/compute_erotate_sphere_atom.cpp +++ b/src/compute_erotate_sphere_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index 85497bce02..c136c1aba8 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_global_atom.cpp b/src/compute_global_atom.cpp index 03d9ba4ecb..d9919b13b2 100644 --- a/src/compute_global_atom.cpp +++ b/src/compute_global_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp index 90956c6b15..be670332de 100644 --- a/src/compute_group_group.cpp +++ b/src/compute_group_group.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp index 81876109c4..e55896e8a5 100644 --- a/src/compute_gyration.cpp +++ b/src/compute_gyration.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp index f7e7c8ced9..94aac64623 100644 --- a/src/compute_gyration_chunk.cpp +++ b/src/compute_gyration_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp index bcb10c833a..404cb988e7 100644 --- a/src/compute_heat_flux.cpp +++ b/src/compute_heat_flux.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_hexorder_atom.cpp b/src/compute_hexorder_atom.cpp index 736a7e64c6..b59d4d894d 100644 --- a/src/compute_hexorder_atom.cpp +++ b/src/compute_hexorder_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_improper.cpp b/src/compute_improper.cpp index aa65bde661..827c049a0d 100644 --- a/src/compute_improper.cpp +++ b/src/compute_improper.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_improper_local.cpp b/src/compute_improper_local.cpp index edad52050c..fd1b2dcfab 100644 --- a/src/compute_improper_local.cpp +++ b/src/compute_improper_local.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp index ba7c4f36fc..8c0655f916 100644 --- a/src/compute_inertia_chunk.cpp +++ b/src/compute_inertia_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_ke.cpp b/src/compute_ke.cpp index e673f7fe53..62edcf8f0f 100644 --- a/src/compute_ke.cpp +++ b/src/compute_ke.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_ke_atom.cpp b/src/compute_ke_atom.cpp index 65b3140d79..c010041545 100644 --- a/src/compute_ke_atom.cpp +++ b/src/compute_ke_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp index 41ffa95fef..659931fb5a 100644 --- a/src/compute_msd.cpp +++ b/src/compute_msd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp index 2c3c2811d2..e0bb54c68f 100644 --- a/src/compute_msd_chunk.cpp +++ b/src/compute_msd_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp index b88db4be92..3619040737 100644 --- a/src/compute_omega_chunk.cpp +++ b/src/compute_omega_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp index e76081e0b8..db8a2f404b 100644 --- a/src/compute_orientorder_atom.cpp +++ b/src/compute_orientorder_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pair.cpp b/src/compute_pair.cpp index 15b5bec19a..4fd7de736d 100644 --- a/src/compute_pair.cpp +++ b/src/compute_pair.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp index a8fa247e4d..6ca6177b90 100644 --- a/src/compute_pair_local.cpp +++ b/src/compute_pair_local.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pe.cpp b/src/compute_pe.cpp index d9ed312328..f10f1eb344 100644 --- a/src/compute_pe.cpp +++ b/src/compute_pe.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp index 374a3151ce..52e132a626 100644 --- a/src/compute_pe_atom.cpp +++ b/src/compute_pe_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp index 5c6cbcb71a..7acf92ea2e 100644 --- a/src/compute_pressure.cpp +++ b/src/compute_pressure.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp index e23458d201..ef8888daf7 100644 --- a/src/compute_property_atom.cpp +++ b/src/compute_property_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp index ad21e80296..7fe4e3a611 100644 --- a/src/compute_property_chunk.cpp +++ b/src/compute_property_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp index 36940164aa..ccc60a510d 100644 --- a/src/compute_property_local.cpp +++ b/src/compute_property_local.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp index f4d553d2db..e5f55ecf4b 100644 --- a/src/compute_rdf.cpp +++ b/src/compute_rdf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index 66af301e48..45c0570239 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp index fbcf82619f..50e9c767c5 100644 --- a/src/compute_reduce_chunk.cpp +++ b/src/compute_reduce_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp index 8153618a88..9dabc5c5d8 100644 --- a/src/compute_reduce_region.cpp +++ b/src/compute_reduce_region.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_slice.cpp b/src/compute_slice.cpp index 7c56f07582..4de3ad5a9b 100644 --- a/src/compute_slice.cpp +++ b/src/compute_slice.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp index 279d2af07c..f918f7f293 100644 --- a/src/compute_stress_atom.cpp +++ b/src/compute_stress_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp index 6af5d2b86c..66381e09e6 100644 --- a/src/compute_temp.cpp +++ b/src/compute_temp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp index f3110cfeca..7ded525f01 100644 --- a/src/compute_temp_chunk.cpp +++ b/src/compute_temp_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp index f69eaadf2b..0ab9ba78fb 100644 --- a/src/compute_temp_com.cpp +++ b/src/compute_temp_com.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp index 75b784c858..ab2e919966 100644 --- a/src/compute_temp_deform.cpp +++ b/src/compute_temp_deform.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp index 5ce62dfeb2..66dd5dd882 100644 --- a/src/compute_temp_partial.cpp +++ b/src/compute_temp_partial.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp index 0344880e13..2d002be17a 100644 --- a/src/compute_temp_profile.cpp +++ b/src/compute_temp_profile.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp index 17509b85a0..0425aa89c5 100644 --- a/src/compute_temp_ramp.cpp +++ b/src/compute_temp_ramp.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp index 8a8d671dfd..e1ce4e024b 100644 --- a/src/compute_temp_region.cpp +++ b/src/compute_temp_region.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp index 42dc790a3a..8ffb1b2d6f 100644 --- a/src/compute_temp_sphere.cpp +++ b/src/compute_temp_sphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp index df25591450..672c8db094 100644 --- a/src/compute_torque_chunk.cpp +++ b/src/compute_torque_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp index a34c4bac8e..33c49ecf96 100644 --- a/src/compute_vacf.cpp +++ b/src/compute_vacf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp index 7edab91d54..e8531584ed 100644 --- a/src/compute_vcm_chunk.cpp +++ b/src/compute_vcm_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index a22273f0e2..e461e4928a 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 7bface4d02..7ee17bcfcc 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -298,8 +298,8 @@ void CreateBonds::many() if (!newton_bond || tag[i] < tag[j]) { if (num_bond[i] == atom->bond_per_atom) - error->one(FLERR, - "New bond exceeded bonds per atom in create_bonds"); + error->one(FLERR,fmt::format("New bond exceeded bonds per atom limit " + " of {} in create_bonds",atom->bond_per_atom)); bond_type[i][num_bond[i]] = btype; bond_atom[i][num_bond[i]] = tag[j]; num_bond[i]++; diff --git a/src/create_box.cpp b/src/create_box.cpp index f5d9edb844..080483b6a1 100644 --- a/src/create_box.cpp +++ b/src/create_box.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 153e0c3bd7..3dbf21ae59 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -557,6 +557,7 @@ void DeleteAtoms::recount_topology() for (int i = 0; i < nlocal; i++) { imol = molindex[i]; iatom = molatom[i]; + if (imol < 0) continue; nbonds += onemols[imol]->num_bond[iatom]; nangles += onemols[imol]->num_angle[iatom]; ndihedrals += onemols[imol]->num_dihedral[iatom]; diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index 4b68a461f1..d77e9e5f43 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/deprecated.cpp b/src/deprecated.cpp index ab9cc8cf44..f699289a7d 100644 --- a/src/deprecated.cpp +++ b/src/deprecated.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral.cpp b/src/dihedral.cpp index f75b89139f..f778341bfa 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral_deprecated.cpp b/src/dihedral_deprecated.cpp index 91ef3e8e9e..1f40f8a025 100644 --- a/src/dihedral_deprecated.cpp +++ b/src/dihedral_deprecated.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral_hybrid.cpp b/src/dihedral_hybrid.cpp index 83feb2f841..f7b8502ef4 100644 --- a/src/dihedral_hybrid.cpp +++ b/src/dihedral_hybrid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dihedral_zero.cpp b/src/dihedral_zero.cpp index 9570590c09..63ac52a224 100644 --- a/src/dihedral_zero.cpp +++ b/src/dihedral_zero.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp index 4f84956991..dd71e944ef 100644 --- a/src/displace_atoms.cpp +++ b/src/displace_atoms.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/domain.cpp b/src/domain.cpp index b5d6675a3f..b0a32ce114 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump.cpp b/src/dump.cpp index 23b8173f09..cd7366194b 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp index f8d02904fa..effb7c7ed3 100644 --- a/src/dump_atom.cpp +++ b/src/dump_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp index ffff1e85c7..62d218e933 100644 --- a/src/dump_cfg.cpp +++ b/src/dump_cfg.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index b5609b754f..d927bca48d 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -157,12 +157,12 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) : // setup format strings - vformat = new char*[size_one]; + vformat = new char*[nfield]; - format_default = new char[4*size_one+1]; + format_default = new char[4*nfield+1]; format_default[0] = '\0'; - for (int i = 0; i < size_one; i++) { + for (int i = 0; i < nfield; i++) { if (vtype[i] == Dump::INT) strcat(format_default,"%d "); else if (vtype[i] == Dump::DOUBLE) strcat(format_default,"%g "); else if (vtype[i] == Dump::STRING) strcat(format_default,"%s "); @@ -170,8 +170,8 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) : vformat[i] = nullptr; } - format_column_user = new char*[size_one]; - for (int i = 0; i < size_one; i++) format_column_user[i] = nullptr; + format_column_user = new char*[nfield]; + for (int i = 0; i < nfield; i++) format_column_user[i] = nullptr; // setup column string @@ -244,12 +244,12 @@ DumpCustom::~DumpCustom() delete [] typenames; if (vformat) { - for (int i = 0; i < size_one; i++) delete [] vformat[i]; + for (int i = 0; i < nfield; i++) delete [] vformat[i]; delete [] vformat; } if (format_column_user) { - for (int i = 0; i < size_one; i++) delete [] format_column_user[i]; + for (int i = 0; i < nfield; i++) delete [] format_column_user[i]; delete [] format_column_user; } @@ -277,7 +277,7 @@ void DumpCustom::init_style() // lo priority = line, medium priority = int/float, hi priority = column char *ptr; - for (int i = 0; i < size_one; i++) { + for (int i = 0; i < nfield; i++) { if (i == 0) ptr = strtok(format," \0"); else ptr = strtok(nullptr," \0"); if (ptr == nullptr) error->all(FLERR,"Dump_modify format line is too short"); @@ -300,7 +300,7 @@ void DumpCustom::init_style() strcpy(vformat[i],ptr); } - if (i+1 < size_one) vformat[i] = strcat(vformat[i]," "); + if (i+1 < nfield) vformat[i] = strcat(vformat[i]," "); } // setup boundary string @@ -466,7 +466,7 @@ void DumpCustom::header_binary(bigint ndump) fwrite(&boxyhi,sizeof(double),1,fp); fwrite(&boxzlo,sizeof(double),1,fp); fwrite(&boxzhi,sizeof(double),1,fp); - fwrite(&size_one,sizeof(int),1,fp); + fwrite(&nfield,sizeof(int),1,fp); header_unit_style_binary(); header_time_binary(); @@ -495,7 +495,7 @@ void DumpCustom::header_binary_triclinic(bigint ndump) fwrite(&boxxy,sizeof(double),1,fp); fwrite(&boxxz,sizeof(double),1,fp); fwrite(&boxyz,sizeof(double),1,fp); - fwrite(&size_one,sizeof(int),1,fp); + fwrite(&nfield,sizeof(int),1,fp); header_unit_style_binary(); header_time_binary(); @@ -1178,13 +1178,13 @@ int DumpCustom::convert_string(int n, double *mybuf) int offset = 0; int m = 0; for (i = 0; i < n; i++) { - if (offset + size_one*ONEFIELD > maxsbuf) { + if (offset + nfield*ONEFIELD > maxsbuf) { if ((bigint) maxsbuf + DELTA > MAXSMALLINT) return -1; maxsbuf += DELTA; memory->grow(sbuf,maxsbuf,"dump:sbuf"); } - for (j = 0; j < size_one; j++) { + for (j = 0; j < nfield; j++) { if (vtype[j] == Dump::INT) offset += sprintf(&sbuf[offset],vformat[j],static_cast (mybuf[m])); else if (vtype[j] == Dump::DOUBLE) @@ -1233,7 +1233,7 @@ void DumpCustom::write_lines(int n, double *mybuf) int m = 0; for (i = 0; i < n; i++) { - for (j = 0; j < size_one; j++) { + for (j = 0; j < nfield; j++) { if (vtype[j] == Dump::INT) fprintf(fp,vformat[j],static_cast (mybuf[m])); else if (vtype[j] == Dump::DOUBLE) fprintf(fp,vformat[j],mybuf[m]); else if (vtype[j] == Dump::STRING) @@ -1709,7 +1709,7 @@ int DumpCustom::modify_param(int narg, char **arg) if (strcmp(arg[1],"none") == 0) { // just clear format_column_user allocated by this dump child class - for (int i = 0; i < size_one; i++) { + for (int i = 0; i < nfield; i++) { delete [] format_column_user[i]; format_column_user[i] = nullptr; } @@ -1746,7 +1746,7 @@ int DumpCustom::modify_param(int narg, char **arg) } else { int i = utils::inumeric(FLERR,arg[1],false,lmp) - 1; - if (i < 0 || i >= size_one) + if (i < 0 || i >= nfield) error->all(FLERR,"Illegal dump_modify command"); if (format_column_user[i]) delete [] format_column_user[i]; int n = strlen(arg[2]) + 1; diff --git a/src/dump_dcd.cpp b/src/dump_dcd.cpp index e1c57f2b71..3bbf929845 100644 --- a/src/dump_dcd.cpp +++ b/src/dump_dcd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -97,16 +97,19 @@ void DumpDCD::init_style() error->all(FLERR,"Dump dcd requires sorting by atom ID"); // check that dump frequency has not changed and is not a variable + // but only when not being called from the "write_dump" command. - int idump; - for (idump = 0; idump < output->ndump; idump++) - if (strcmp(id,output->dump[idump]->id) == 0) break; - if (output->every_dump[idump] == 0) - error->all(FLERR,"Cannot use variable every setting for dump dcd"); + if (strcmp(id,"WRITE_DUMP") != 0) { + int idump; + for (idump = 0; idump < output->ndump; idump++) + if (strcmp(id,output->dump[idump]->id) == 0) break; + if (output->every_dump[idump] == 0) + error->all(FLERR,"Cannot use variable every setting for dump dcd"); - if (nevery_save == 0) nevery_save = output->every_dump[idump]; - else if (nevery_save != output->every_dump[idump]) - error->all(FLERR,"Cannot change dump_modify every for dump dcd"); + if (nevery_save == 0) nevery_save = output->every_dump[idump]; + else if (nevery_save != output->every_dump[idump]) + error->all(FLERR,"Cannot change dump_modify every for dump dcd"); + } } /* ---------------------------------------------------------------------- */ diff --git a/src/dump_deprecated.cpp b/src/dump_deprecated.cpp index ed8336eebc..8d99ee1b18 100644 --- a/src/dump_deprecated.cpp +++ b/src/dump_deprecated.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_image.cpp b/src/dump_image.cpp index 0dc0b9b26d..bb5293fffe 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_local.cpp b/src/dump_local.cpp index 988ff269de..211d50f49b 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_movie.cpp b/src/dump_movie.cpp index 951768978c..828c20af30 100644 --- a/src/dump_movie.cpp +++ b/src/dump_movie.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp index d4352b0747..108ea6f4d6 100644 --- a/src/dump_xyz.cpp +++ b/src/dump_xyz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/error.cpp b/src/error.cpp index fff3072bb1..1ce9a0f3fe 100644 --- a/src/error.cpp +++ b/src/error.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/finish.cpp b/src/finish.cpp index 7525f5e632..c3d921f3c4 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix.cpp b/src/fix.cpp index 8d6d3f8829..16628e5374 100644 --- a/src/fix.cpp +++ b/src/fix.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 52f4236985..93a9e68a16 100644 --- a/src/fix_adapt.cpp +++ b/src/fix_adapt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp index a8b7a46e4f..881f77c05c 100644 --- a/src/fix_addforce.cpp +++ b/src/fix_addforce.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp index b1b3d9b1b1..7d67744a5c 100644 --- a/src/fix_ave_atom.cpp +++ b/src/fix_ave_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index c178cf63c0..d8b5b3e48d 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp index 5576c7fb66..833965e7bc 100644 --- a/src/fix_ave_correlate.cpp +++ b/src/fix_ave_correlate.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index 5d5abdc9ac..af4a8ba57d 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp index 08ec3632b4..1a638db742 100644 --- a/src/fix_ave_histo_weight.cpp +++ b/src/fix_ave_histo_weight.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 4a25cca6e5..f74bb8c3f3 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_aveforce.cpp b/src/fix_aveforce.cpp index 324f6eaa6b..78b711c3b4 100644 --- a/src/fix_aveforce.cpp +++ b/src/fix_aveforce.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp index 735b6b3bd0..889fd60430 100644 --- a/src/fix_balance.cpp +++ b/src/fix_balance.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp index 8d8b4af107..0200f8ed03 100644 --- a/src/fix_box_relax.cpp +++ b/src/fix_box_relax.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -735,12 +735,18 @@ void FixBoxRelax::couple() p_current[2] = tensor[2]; } + if (!std::isfinite(p_current[0]) || !std::isfinite(p_current[1]) || !std::isfinite(p_current[2])) + error->all(FLERR,"Non-numeric pressure - simulation unstable"); + // switch order from xy-xz-yz to Voigt if (pstyle == TRICLINIC) { p_current[3] = tensor[5]; p_current[4] = tensor[4]; p_current[5] = tensor[3]; + + if (!std::isfinite(p_current[3]) || !std::isfinite(p_current[4]) || !std::isfinite(p_current[5])) + error->all(FLERR,"Non-numeric pressure - simulation unstable"); } } diff --git a/src/fix_controller.cpp b/src/fix_controller.cpp index edeaf60f42..7c07e2a8d2 100644 --- a/src/fix_controller.cpp +++ b/src/fix_controller.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index 4d3b1c647b..d4edc0d7f2 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_deprecated.cpp b/src/fix_deprecated.cpp index 877eac0524..c58ddb7710 100644 --- a/src/fix_deprecated.cpp +++ b/src/fix_deprecated.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_drag.cpp b/src/fix_drag.cpp index 2400014569..40b8af7f9a 100644 --- a/src/fix_drag.cpp +++ b/src/fix_drag.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_dt_reset.cpp b/src/fix_dt_reset.cpp index 4a9465e696..336911e8c7 100644 --- a/src/fix_dt_reset.cpp +++ b/src/fix_dt_reset.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_dummy.cpp b/src/fix_dummy.cpp index a08ac187ba..0db001c9d6 100644 --- a/src/fix_dummy.cpp +++ b/src/fix_dummy.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp index 02d76b8c27..c1b8285a4b 100644 --- a/src/fix_enforce2d.cpp +++ b/src/fix_enforce2d.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_external.cpp b/src/fix_external.cpp index 5c7b90ee47..81ab1ec36a 100644 --- a/src/fix_external.cpp +++ b/src/fix_external.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp index abef474b4c..a96303742c 100644 --- a/src/fix_gravity.cpp +++ b/src/fix_gravity.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_group.cpp b/src/fix_group.cpp index 108a97157e..903eb1b23b 100644 --- a/src/fix_group.cpp +++ b/src/fix_group.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp index 42f5c46a85..f09a8c4464 100644 --- a/src/fix_halt.cpp +++ b/src/fix_halt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_heat.cpp b/src/fix_heat.cpp index 3c91341940..033aa20d8f 100644 --- a/src/fix_heat.cpp +++ b/src/fix_heat.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp index e96ad7ab8a..cc7a3c8877 100644 --- a/src/fix_indent.cpp +++ b/src/fix_indent.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index ecb7a9caf8..8bc2aa3976 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp index cacec13302..9582d8db51 100644 --- a/src/fix_lineforce.cpp +++ b/src/fix_lineforce.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_minimize.cpp b/src/fix_minimize.cpp index 1fe86e2c06..7e618be566 100644 --- a/src/fix_minimize.cpp +++ b/src/fix_minimize.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_momentum.cpp b/src/fix_momentum.cpp index 259099e07c..da86473e61 100644 --- a/src/fix_momentum.cpp +++ b/src/fix_momentum.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_move.cpp b/src/fix_move.cpp index 8c7a6c2f75..e3813d0a91 100644 --- a/src/fix_move.cpp +++ b/src/fix_move.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp index 88cb3fa64e..f3e3adfd99 100644 --- a/src/fix_neigh_history.cpp +++ b/src/fix_neigh_history.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp index aa353b19a2..b4f6bc987d 100644 --- a/src/fix_nh.cpp +++ b/src/fix_nh.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nh_sphere.cpp b/src/fix_nh_sphere.cpp index d60798e007..bd599d6731 100644 --- a/src/fix_nh_sphere.cpp +++ b/src/fix_nh_sphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nph.cpp b/src/fix_nph.cpp index f4ff71d3a3..6002d2e40d 100644 --- a/src/fix_nph.cpp +++ b/src/fix_nph.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nph_sphere.cpp b/src/fix_nph_sphere.cpp index b49eb0c5c5..27197c48a7 100644 --- a/src/fix_nph_sphere.cpp +++ b/src/fix_nph_sphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_npt.cpp b/src/fix_npt.cpp index f6ec24991b..7ee346985d 100644 --- a/src/fix_npt.cpp +++ b/src/fix_npt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_npt_sphere.cpp b/src/fix_npt_sphere.cpp index 1bd879c786..b806cf5362 100644 --- a/src/fix_npt_sphere.cpp +++ b/src/fix_npt_sphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index b05d36a579..d2f70712ac 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp index 863ce5404d..23f69abc86 100644 --- a/src/fix_nve.cpp +++ b/src/fix_nve.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp index ed79c6b21b..7ee0e6f80e 100644 --- a/src/fix_nve_limit.cpp +++ b/src/fix_nve_limit.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp index 022e8abe74..3a9c1c6442 100644 --- a/src/fix_nve_noforce.cpp +++ b/src/fix_nve_noforce.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp index 87fba3eca3..44a08638bf 100644 --- a/src/fix_nve_sphere.cpp +++ b/src/fix_nve_sphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nvt.cpp b/src/fix_nvt.cpp index f7a53cf382..ad69e6ee81 100644 --- a/src/fix_nvt.cpp +++ b/src/fix_nvt.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp index 3cc88772d7..2257fa6c56 100644 --- a/src/fix_nvt_sllod.cpp +++ b/src/fix_nvt_sllod.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_nvt_sphere.cpp b/src/fix_nvt_sphere.cpp index 7c4159455f..1119d345bc 100644 --- a/src/fix_nvt_sphere.cpp +++ b/src/fix_nvt_sphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp index 2e3bcadd69..cc0b43054a 100644 --- a/src/fix_planeforce.cpp +++ b/src/fix_planeforce.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp index a156c0d588..d83262e9dd 100644 --- a/src/fix_press_berendsen.cpp +++ b/src/fix_press_berendsen.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_print.cpp b/src/fix_print.cpp index c8a7c8e610..e186655ccc 100644 --- a/src/fix_print.cpp +++ b/src/fix_print.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index 41de71152b..4dcaf6077c 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_read_restart.cpp b/src/fix_read_restart.cpp index 6fa2157113..04229d601f 100644 --- a/src/fix_read_restart.cpp +++ b/src/fix_read_restart.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp index 3f9eec9ee4..1db74981b6 100644 --- a/src/fix_recenter.cpp +++ b/src/fix_recenter.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_respa.cpp b/src/fix_respa.cpp index a17c79abc7..81f4acd100 100644 --- a/src/fix_respa.cpp +++ b/src/fix_respa.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index ad0877ba4c..d1a05c2aca 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp index 3acd449646..7240c3e132 100644 --- a/src/fix_setforce.cpp +++ b/src/fix_setforce.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp index ac08cbb497..d3f89ec97a 100644 --- a/src/fix_spring.cpp +++ b/src/fix_spring.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp index b7ffea3d68..130998dcd5 100644 --- a/src/fix_spring_chunk.cpp +++ b/src/fix_spring_chunk.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring_rg.cpp b/src/fix_spring_rg.cpp index 6cd8637a5c..cabdc4b11f 100644 --- a/src/fix_spring_rg.cpp +++ b/src/fix_spring_rg.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp index 2e5ca0962f..50d09acf50 100644 --- a/src/fix_spring_self.cpp +++ b/src/fix_spring_self.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_store.cpp b/src/fix_store.cpp index e1d102aff0..1fa2c637b7 100644 --- a/src/fix_store.cpp +++ b/src/fix_store.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp index ae01848d7b..10c4cc2496 100644 --- a/src/fix_store_force.cpp +++ b/src/fix_store_force.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp index 79c9c18ed3..b7c54c1103 100644 --- a/src/fix_store_state.cpp +++ b/src/fix_store_state.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp index 610cc7310a..afa41c50e4 100644 --- a/src/fix_temp_berendsen.cpp +++ b/src/fix_temp_berendsen.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_csld.cpp b/src/fix_temp_csld.cpp index c8016f3200..f01de7c2fa 100644 --- a/src/fix_temp_csld.cpp +++ b/src/fix_temp_csld.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp index 649f0d9870..0130631172 100644 --- a/src/fix_temp_csvr.cpp +++ b/src/fix_temp_csvr.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp index bd3ae9ecdc..46b00f9e83 100644 --- a/src/fix_temp_rescale.cpp +++ b/src/fix_temp_rescale.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_tmd.cpp b/src/fix_tmd.cpp index 5f925b9d93..8cff132c63 100644 --- a/src/fix_tmd.cpp +++ b/src/fix_tmd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp index 141f00e65e..c4bf8120e1 100644 --- a/src/fix_vector.cpp +++ b/src/fix_vector.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp index d07d547c29..7bdac6aeaf 100644 --- a/src/fix_viscous.cpp +++ b/src/fix_viscous.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index 2394922e26..31aae965d4 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_harmonic.cpp b/src/fix_wall_harmonic.cpp index 6c6d5ec402..864125d93f 100644 --- a/src/fix_wall_harmonic.cpp +++ b/src/fix_wall_harmonic.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_lj1043.cpp b/src/fix_wall_lj1043.cpp index 5656cf113d..03ef4c91a6 100644 --- a/src/fix_wall_lj1043.cpp +++ b/src/fix_wall_lj1043.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_lj126.cpp b/src/fix_wall_lj126.cpp index e748e2ef13..93d529c866 100644 --- a/src/fix_wall_lj126.cpp +++ b/src/fix_wall_lj126.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_lj93.cpp b/src/fix_wall_lj93.cpp index c0e81b60ee..454d42df55 100644 --- a/src/fix_wall_lj93.cpp +++ b/src/fix_wall_lj93.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_morse.cpp b/src/fix_wall_morse.cpp index f854341e11..b306aea671 100644 --- a/src/fix_wall_morse.cpp +++ b/src/fix_wall_morse.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp index 227ef66564..0db71122dd 100644 --- a/src/fix_wall_reflect.cpp +++ b/src/fix_wall_reflect.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp index 6ec3a27a58..3107f876de 100644 --- a/src/fix_wall_region.cpp +++ b/src/fix_wall_region.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/force.cpp b/src/force.cpp index 3547f7c964..d271d1207e 100644 --- a/src/force.cpp +++ b/src/force.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/group.cpp b/src/group.cpp index 7717323b52..e523fd9cf2 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/hashlittle.cpp b/src/hashlittle.cpp index 5c336c2082..5a8869bfea 100644 --- a/src/hashlittle.cpp +++ b/src/hashlittle.cpp @@ -51,7 +51,7 @@ satisfy this are 14 9 3 7 17 3 Well, "9 15 3 18 27 15" didn't quite get 32 bits diffing for "differ" defined as + with a one-bit base and a two-bit delta. I -used http://burtleburtle.net/bob/hash/avalanche.html to choose +used https://burtleburtle.net/bob/hash/avalanche.html to choose the operations, constants, and arrangements of the variables. This does not achieve avalanche. There are input bits of (a,b,c) diff --git a/src/image.cpp b/src/image.cpp index 6912bdee80..4b181ee8b0 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance.cpp b/src/imbalance.cpp index 181775e337..10be2dd3e6 100644 --- a/src/imbalance.cpp +++ b/src/imbalance.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_group.cpp b/src/imbalance_group.cpp index f604f150b5..09de0c8f90 100644 --- a/src/imbalance_group.cpp +++ b/src/imbalance_group.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_neigh.cpp b/src/imbalance_neigh.cpp index 70d5580b9c..4c6da87740 100644 --- a/src/imbalance_neigh.cpp +++ b/src/imbalance_neigh.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_store.cpp b/src/imbalance_store.cpp index 2661b57b25..9815744b2d 100644 --- a/src/imbalance_store.cpp +++ b/src/imbalance_store.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_time.cpp b/src/imbalance_time.cpp index 438728ef3e..a726288a7e 100644 --- a/src/imbalance_time.cpp +++ b/src/imbalance_time.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/imbalance_var.cpp b/src/imbalance_var.cpp index a2c940789e..2265e6e4c0 100644 --- a/src/imbalance_var.cpp +++ b/src/imbalance_var.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper.cpp b/src/improper.cpp index c657530a40..faf9e2fa52 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper_deprecated.cpp b/src/improper_deprecated.cpp index 431cc03997..fd4a0f6285 100644 --- a/src/improper_deprecated.cpp +++ b/src/improper_deprecated.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper_hybrid.cpp b/src/improper_hybrid.cpp index 474d8c0c5a..9dec9ae363 100644 --- a/src/improper_hybrid.cpp +++ b/src/improper_hybrid.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/improper_zero.cpp b/src/improper_zero.cpp index 3da38a890c..d9f36b8398 100644 --- a/src/improper_zero.cpp +++ b/src/improper_zero.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/info.cpp b/src/info.cpp index 063578ef13..63ea4dccce 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -109,7 +109,7 @@ static const char *varstyles[] = { "index", "loop", "world", "universe", "uloop", "string", "getenv", "file", "atomfile", "format", "equal", "atom", "vector", "python", "internal", "(unknown)"}; -static const char *mapstyles[] = { "none", "array", "hash" }; +static const char *mapstyles[] = { "none", "array", "hash", "yes" }; static const char *commstyles[] = { "brick", "tiled" }; static const char *commlayout[] = { "uniform", "nonuniform", "irregular" }; @@ -348,18 +348,20 @@ void Info::command(int narg, char **arg) commstyles[comm->style], commlayout[comm->layout], comm->ghost_velocity ? "yes" : "no"); - if (comm->mode == 0) - fmt::print(out,"Communication mode = single\n" - "Communication cutoff = {}\n", - comm->get_comm_cutoff()); + if (domain->box_exist) { + if (comm->mode == 0) + fmt::print(out,"Communication mode = single\n" + "Communication cutoff = {}\n", + comm->get_comm_cutoff()); - if (comm->mode == 1) { - fputs("Communication mode = multi\n",out); - double cut; - for (int i=1; i <= atom->ntypes && neighbor->cuttype; ++i) { - cut = neighbor->cuttype[i]; - if (comm->cutusermulti) cut = MAX(cut,comm->cutusermulti[i]); - fmt::print(out,"Communication cutoff for type {} = {:.8}\n", i, cut); + if (comm->mode == 1) { + fputs("Communication mode = multi\n",out); + double cut; + for (int i=1; i <= atom->ntypes && neighbor->cuttype; ++i) { + cut = neighbor->cuttype[i]; + if (comm->cutusermulti) cut = MAX(cut,comm->cutusermulti[i]); + fmt::print(out,"Communication cutoff for type {} = {:.8}\n", i, cut); + } } } fmt::print(out,"Nprocs = {}, Nthreads = {}\n",comm->nprocs,comm->nthreads); @@ -391,7 +393,7 @@ void Info::command(int narg, char **arg) if (atom->molecular > 0) { const char *msg; msg = force->bond_style ? force->bond_style : "none"; - fmt::print(out,"Bonds = {:12}, types = {:8}, style = {}\n", + fmt::print(out,"Bonds = {:12}, types = {:8}, style = {}\n", atom->nbonds, atom->nbondtypes, msg); msg = force->angle_style ? force->angle_style : "none"; diff --git a/src/input.cpp b/src/input.cpp index 420f840a14..c907a16c9d 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/integrate.cpp b/src/integrate.cpp index 720e8ba276..7fc74c5db2 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/irregular.cpp b/src/irregular.cpp index 2581570986..548b0e4097 100644 --- a/src/irregular.cpp +++ b/src/irregular.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/kspace.cpp b/src/kspace.cpp index 117ae5465f..16668c137a 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -418,10 +418,9 @@ void KSpace::lamda2xvector(double *lamda, double *v) /* ---------------------------------------------------------------------- convert a sphere in box coords to an ellipsoid in lamda (0-1) coords and return the tight (axis-aligned) bounding box, does not - preserve vector magnitude - see http://www.loria.fr/~shornus/ellipsoid-bbox.html and - http://yiningkarlli.blogspot.com/2013/02/ - bounding-boxes-for-ellipsoidsfigure.html + preserve vector magnitude see: + http://www.loria.fr/~shornus/ellipsoid-bbox.html (no longer online) and + https://yiningkarlli.blogspot.com/2013/02/bounding-boxes-for-ellipsoidsfigure.html ------------------------------------------------------------------------- */ void KSpace::kspacebbox(double r, double *b) diff --git a/src/kspace_deprecated.cpp b/src/kspace_deprecated.cpp index 16e9ff6abb..26494c3514 100644 --- a/src/kspace_deprecated.cpp +++ b/src/kspace_deprecated.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lammps.cpp b/src/lammps.cpp index afe490c0a7..ff0df97105 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/lattice.cpp b/src/lattice.cpp index 625e243d64..3a0deb72db 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/library.cpp b/src/library.cpp index db05faf9fb..2fd1486bc2 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -348,26 +348,6 @@ void lammps_mpi_finalize() } } -/* ---------------------------------------------------------------------- */ - -/** Free memory buffer allocated by LAMMPS. - * -\verbatim embed:rst - -Some of the LAMMPS C library interface functions return data as pointer -to a buffer that has been allocated by LAMMPS or the library interface. -This function can be used to delete those in order to avoid memory -leaks. - -\endverbatim - * - * \param ptr pointer to data allocated by LAMMPS */ - -void lammps_free(void *ptr) -{ - free(ptr); -} - // ---------------------------------------------------------------------- // Library functions to process commands // ---------------------------------------------------------------------- @@ -553,125 +533,6 @@ void lammps_commands_string(void *handle, const char *str) // Library functions to extract info from LAMMPS or set data in LAMMPS // ----------------------------------------------------------------------- -/** Get numerical representation of the LAMMPS version date. - * -\verbatim embed:rst - -The :cpp:func:`lammps_version` function returns an integer representing -the version of the LAMMPS code in the format YYYYMMDD. This can be used -to implement backward compatibility in software using the LAMMPS library -interface. The specific format guarantees, that this version number is -growing with every new LAMMPS release. - -\endverbatim - * - * \param handle pointer to a previously created LAMMPS instance - * \return an integer representing the version data in the - * format YYYYMMDD */ - -int lammps_version(void *handle) -{ - LAMMPS *lmp = (LAMMPS *) handle; - return lmp->num_ver; -} - -/** Get operating system and architecture information - * -\verbatim embed:rst - -The :cpp:func:`lammps_get_os_info` function can be used to retrieve -detailed information about the hosting operating system and -compiler/runtime. -A suitable buffer for a C-style string has to be provided and its length. -If the assembled text will be truncated to not overflow this buffer. - -.. versionadded:: 9Oct2020 - -\endverbatim - * - * \param buffer string buffer to copy the information to - * \param buf_size size of the provided string buffer */ - -void lammps_get_os_info(char *buffer, int buf_size) -{ - if (buf_size <=0) return; - buffer[0] = buffer[buf_size-1] = '\0'; - std::string txt = Info::get_os_info() + "\n"; - txt += Info::get_compiler_info(); - txt += " with " + Info::get_openmp_info() + "\n"; - strncpy(buffer, txt.c_str(), buf_size-1); -} - -/* ---------------------------------------------------------------------- */ - -/** Get memory usage information - * -\verbatim embed:rst - -This function will retrieve memory usage information for the current -LAMMPS instance or process. The *meminfo* buffer will be filled with -3 different numbers (if supported by the operating system). The first -is the tally (in MBytes) of all large memory allocations made by LAMMPS. -This is a lower boundary of how much memory is requested and does not -account for memory allocated on the stack or allocations via ``new``. -The second number is the current memory allocation of the current process -as returned by a memory allocation reporting in the system library. The -third number is the maximum amount of RAM (not swap) used by the process -so far. If any of the two latter parameters is not supported by the operating -system it will be set to zero. - -.. versionadded:: 18Sep2020 - -\endverbatim - * - * \param handle pointer to a previously created LAMMPS instance - * \param meminfo buffer with space for at least 3 double to store - * data in. */ - -void lammps_memory_usage(void *handle, double *meminfo) -{ - LAMMPS *lmp = (LAMMPS *) handle; - Info info(lmp); - info.get_memory_info(meminfo); -} - -/* ---------------------------------------------------------------------- */ - -/** Return current LAMMPS world communicator as integer - * -\verbatim embed:rst - -This will take the LAMMPS "world" communicator and convert it to an -integer using ``MPI_Comm_c2f()``, so it is equivalent to the -corresponding MPI communicator in Fortran. This way it can be safely -passed around between different programming languages. To convert it -to the C language representation use ``MPI_Comm_f2c()``. - -If LAMMPS was compiled with MPI_STUBS, this function returns -1. - -.. versionadded:: 18Sep2020 - -*See also* - :cpp:func:`lammps_open_fortran` - -\endverbatim - * - * \param handle pointer to a previously created LAMMPS instance - * \return Fortran representation of the LAMMPS world communicator */ - -int lammps_get_mpi_comm(void *handle) -{ -#ifdef MPI_STUBS - return -1; -#else - LAMMPS *lmp = (LAMMPS *) handle; - MPI_Fint f_comm = MPI_Comm_c2f(lmp->world); - return f_comm; -#endif -} - -/* ---------------------------------------------------------------------- */ - /** Return the total number of atoms in the system. * \verbatim embed:rst @@ -861,14 +722,91 @@ void lammps_reset_box(void *handle, double *boxlo, double *boxhi, /* ---------------------------------------------------------------------- */ +/** Get memory usage information + * +\verbatim embed:rst + +This function will retrieve memory usage information for the current +LAMMPS instance or process. The *meminfo* buffer will be filled with +3 different numbers (if supported by the operating system). The first +is the tally (in MBytes) of all large memory allocations made by LAMMPS. +This is a lower boundary of how much memory is requested and does not +account for memory allocated on the stack or allocations via ``new``. +The second number is the current memory allocation of the current process +as returned by a memory allocation reporting in the system library. The +third number is the maximum amount of RAM (not swap) used by the process +so far. If any of the two latter parameters is not supported by the operating +system it will be set to zero. + +.. versionadded:: 18Sep2020 + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param meminfo buffer with space for at least 3 double to store + * data in. */ + +void lammps_memory_usage(void *handle, double *meminfo) +{ + LAMMPS *lmp = (LAMMPS *) handle; + Info info(lmp); + info.get_memory_info(meminfo); +} + +/* ---------------------------------------------------------------------- */ + +/** Return current LAMMPS world communicator as integer + * +\verbatim embed:rst + +This will take the LAMMPS "world" communicator and convert it to an +integer using ``MPI_Comm_c2f()``, so it is equivalent to the +corresponding MPI communicator in Fortran. This way it can be safely +passed around between different programming languages. To convert it +to the C language representation use ``MPI_Comm_f2c()``. + +If LAMMPS was compiled with MPI_STUBS, this function returns -1. + +.. versionadded:: 18Sep2020 + +*See also* + :cpp:func:`lammps_open_fortran` + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \return Fortran representation of the LAMMPS world communicator */ + +int lammps_get_mpi_comm(void *handle) +{ +#ifdef MPI_STUBS + return -1; +#else + LAMMPS *lmp = (LAMMPS *) handle; + MPI_Fint f_comm = MPI_Comm_c2f(lmp->world); + return f_comm; +#endif +} + +/* ---------------------------------------------------------------------- */ + /** Query LAMMPS about global settings. * \verbatim embed:rst This function will retrieve or compute global properties. In contrast to :cpp:func:`lammps_get_thermo` this function returns an ``int``. The -following keywords are currently supported. If a keyword is not -recognized, the function returns -1. +following tables list the currently supported keyword. If a keyword is +not recognized, the function returns -1. + +* :ref:`Integer sizes ` +* :ref:`System status ` +* :ref:`System sizes ` +* :ref:`Atom style flags ` + +.. _extract_integer_sizes: + +**Integer sizes** .. list-table:: :header-rows: 1 @@ -885,6 +823,17 @@ recognized, the function returns -1. * - imageint - size of the ``imageint`` integer type, 4 or 8 bytes. Set at :ref:`compile time `. + +.. _extract_system_status: + +**System status** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Keyword + - Description / Return value * - dimension - Number of dimensions: 2 or 3. See :doc:`dimension`. * - box_exist @@ -893,6 +842,17 @@ recognized, the function returns -1. * - triclinic - 1 if the the simulation box is triclinic, 0 if orthogonal. See :doc:`change_box`. + +.. _extract_system_sizes: + +**System sizes** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Keyword + - Description / Return value * - nlocal - number of "owned" atoms of the current MPI rank. * - nghost @@ -903,6 +863,25 @@ recognized, the function returns -1. - maximum of nlocal+nghost across all MPI ranks (for per-atom data array size). * - ntypes - number of atom types + * - nbondtypes + - number of bond types + * - nangletypes + - number of angle types + * - ndihedraltypes + - number of dihedral types + * - nimpropertypes + - number of improper types + +.. _extract_atom_flags: + +**Atom style flags** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Keyword + - Description / Return value * - molecule_flag - 1 if the atom style includes molecular topology data. See :doc:`atom_style`. * - q_flag @@ -911,6 +890,18 @@ recognized, the function returns -1. - 1 if the atom style includes point dipoles. See :doc:`atom_style`. * - rmass_flag - 1 if the atom style includes per-atom masses, 0 if there are per-type masses. See :doc:`atom_style`. + * - radius_flag + - 1 if the atom style includes a per-atom radius. See :doc:`atom_style`. + * - sphere_flag + - 1 if the atom style describes extended particles that can rotate. See :doc:`atom_style`. + * - ellipsoid_flag + - 1 if the atom style describes extended particles that may be ellipsoidal. See :doc:`atom_style`. + * - omega_flag + - 1 if the atom style can store per-atom rotational velocities. See :doc:`atom_style`. + * - torque_flag + - 1 if the atom style can store per-atom torques. See :doc:`atom_style`. + * - angmom_flag + - 1 if the atom style can store per-atom angular momentum. See :doc:`atom_style`. *See also* :cpp:func:`lammps_extract_global` @@ -939,11 +930,99 @@ int lammps_extract_setting(void *handle, const char *keyword) if (strcmp(keyword,"nall") == 0) return lmp->atom->nlocal+lmp->atom->nghost; if (strcmp(keyword,"nmax") == 0) return lmp->atom->nmax; if (strcmp(keyword,"ntypes") == 0) return lmp->atom->ntypes; + if (strcmp(keyword,"nbondtypes") == 0) return lmp->atom->nbondtypes; + if (strcmp(keyword,"nangletypes") == 0) return lmp->atom->nangletypes; + if (strcmp(keyword,"ndihedraltypes") == 0) return lmp->atom->ndihedraltypes; + if (strcmp(keyword,"nimpropertypes") == 0) return lmp->atom->nimpropertypes; if (strcmp(keyword,"molecule_flag") == 0) return lmp->atom->molecule_flag; if (strcmp(keyword,"q_flag") == 0) return lmp->atom->q_flag; if (strcmp(keyword,"mu_flag") == 0) return lmp->atom->mu_flag; if (strcmp(keyword,"rmass_flag") == 0) return lmp->atom->rmass_flag; + if (strcmp(keyword,"radius_flag") == 0) return lmp->atom->radius_flag; + if (strcmp(keyword,"sphere_flag") == 0) return lmp->atom->sphere_flag; + if (strcmp(keyword,"ellipsoid_flag") == 0) return lmp->atom->ellipsoid_flag; + if (strcmp(keyword,"omega_flag") == 0) return lmp->atom->omega_flag; + if (strcmp(keyword,"torque_flag") == 0) return lmp->atom->torque_flag; + if (strcmp(keyword,"angmom_flag") == 0) return lmp->atom->angmom_flag; + if (strcmp(keyword,"peri_flag") == 0) return lmp->atom->peri_flag; + + return -1; +} + +/* ---------------------------------------------------------------------- */ + +/** Get data type of internal global LAMMPS variables or arrays. + * +\verbatim embed:rst + +This function returns an integer that encodes the data type of the global +property with the specified name. See :cpp:enum:`_LMP_DATATYPE_CONST` for valid +values. Callers of :cpp:func:`lammps_extract_global` can use this information +to then decide how to cast the (void*) pointer and access the data. + +.. versionadded:: 18Sep2020 + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param name string with the name of the extracted property + * \return integer constant encoding the data type of the property + * or -1 if not found. */ + +int lammps_extract_global_datatype(void *handle, const char *name) +{ + if (strcmp(name,"dt") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"ntimestep") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"atime") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"atimestep") == 0) return LAMMPS_BIGINT; + + if (strcmp(name,"boxlo") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxhi") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxxlo") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxxhi") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxylo") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxyhi") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxzlo") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"boxzhi") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"periodicity") == 0) return LAMMPS_INT; + if (strcmp(name,"triclinic") == 0) return LAMMPS_INT; + if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE; + + if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"nbonds") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"nangles") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"ndihedrals") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"nimpropers") == 0) return LAMMPS_BIGINT; + if (strcmp(name,"nlocal") == 0) return LAMMPS_INT; + if (strcmp(name,"nghost") == 0) return LAMMPS_INT; + if (strcmp(name,"nmax") == 0) return LAMMPS_INT; + if (strcmp(name,"ntypes") == 0) return LAMMPS_INT; + + if (strcmp(name,"q_flag") == 0) return LAMMPS_INT; + + if (strcmp(name,"units") == 0) return LAMMPS_STRING; + if (strcmp(name,"boltz") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"hplanck") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"mvv2e") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"ftm2v") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"mv2d") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"nktv2p") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"qqr2e") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"qe2f") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"vxmu2f") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"xxt2kmu") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"dielectric") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"qqrd2e") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"e_mass") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"hhmrr2e") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"mvh2r") == 0) return LAMMPS_DOUBLE; + + if (strcmp(name,"angstrom") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"femtosecond") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"qelectron") == 0) return LAMMPS_DOUBLE; return -1; } @@ -976,11 +1055,24 @@ Please also see :cpp:func:`lammps_extract_setting`, settings derived from such settings. Where possible a reference to such a command or a relevant section of the manual is given below. -This table lists the supported names, their data types, length of the -data area, and a short description. The ``bigint`` type may be defined -to be either an ``int`` or an ``int64_t``. This is selected at -:ref:`compile time ` and can be queried through calling +The following tables list the supported names, their data types, length +of the data area, and a short description. The data type can also be +queried through calling :cpp:func:`lammps_extract_global_datatype`. +The ``bigint`` type may be defined to be either an ``int`` or an +``int64_t``. This is set at :ref:`compile time ` of the LAMMPS +library and can be queried through calling :cpp:func:`lammps_extract_setting`. +The function :cpp:func:`lammps_extract_global_datatype` will directly +report the "native" data type. The following tables are provided: + +* :ref:`Timestep settings ` +* :ref:`Simulation box settings ` +* :ref:`System property settings ` +* :ref:`Unit settings ` + +.. _extract_timestep_settings: + +**Timestep settings** .. list-table:: :header-rows: 1 @@ -990,10 +1082,6 @@ to be either an ``int`` or an ``int64_t``. This is selected at - Type - Length - Description - * - units - - char \* - - 1 - - string with the current unit style. See :doc:`units`. * - dt - double - 1 @@ -1002,6 +1090,27 @@ to be either an ``int`` or an ``int64_t``. This is selected at - bigint - 1 - current time step number. See :doc:`reset_timestep`. + * - atime + - double + - 1 + - accumulated simulation time in time units. + * - atimestep + - bigint + - 1 + - the number of the timestep when "atime" was last updated. + +.. _extract_box_settings: + +**Simulation box settings** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Name + - Type + - Length + - Description * - boxlo - double - 3 @@ -1056,10 +1165,23 @@ to be either an ``int`` or an ``int64_t``. This is selected at - double - 1 - triclinic tilt factor. See :doc:`Howto_triclinic`. - * - natoms - - bigint + +.. _extract_system_settings: + +**System property settings** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Name + - Type + - Length + - Description + * - ntypes + - int - 1 - - total number of atoms in the simulation. + - number of atom types * - nbonds - bigint - 1 @@ -1076,6 +1198,10 @@ to be either an ``int`` or an ``int64_t``. This is selected at - bigint - 1 - total number of impropers in the simulation. + * - natoms + - bigint + - 1 + - total number of atoms in the simulation. * - nlocal - int - 1 @@ -1088,22 +1214,27 @@ to be either an ``int`` or an ``int64_t``. This is selected at - int - 1 - maximum of nlocal+nghost across all MPI ranks (for per-atom data array size). - * - ntypes - - int - - 1 - - number of atom types * - q_flag - int - 1 - - 1 if the atom style includes point charges. See :doc:`atom_style`. - * - atime - - double + - **deprecated**. Use :cpp:func:`lammps_extract_setting` instead. + +.. _extract_unit_settings: + +**Unit settings** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Name + - Type + - Length + - Description + * - units + - char \* - 1 - - accumulated simulation time in time units. - * - atimestep - - bigint - - 1 - - the number of the timestep when "atime" was last updated. + - string with the current unit style. See :doc:`units`. * - boltz - double - 1 @@ -1195,6 +1326,12 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"units") == 0) return (void *) lmp->update->unit_style; if (strcmp(name,"dt") == 0) return (void *) &lmp->update->dt; if (strcmp(name,"ntimestep") == 0) return (void *) &lmp->update->ntimestep; + // update->atime can be referenced as a pointer + // thermo "timer" data cannot be, since it is computed on request + // lammps_get_thermo() can access all thermo keywords by value + if (strcmp(name,"atime") == 0) return (void *) &lmp->update->atime; + if (strcmp(name,"atimestep") == 0) return (void *) &lmp->update->atimestep; + if (strcmp(name,"boxlo") == 0) return (void *) lmp->domain->boxlo; if (strcmp(name,"boxhi") == 0) return (void *) lmp->domain->boxhi; if (strcmp(name,"boxxlo") == 0) return (void *) &lmp->domain->boxlo[0]; @@ -1208,7 +1345,9 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"xy") == 0) return (void *) &lmp->domain->xy; if (strcmp(name,"xz") == 0) return (void *) &lmp->domain->xz; if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz; + if (strcmp(name,"natoms") == 0) return (void *) &lmp->atom->natoms; + if (strcmp(name,"ntypes") == 0) return (void *) &lmp->atom->ntypes; if (strcmp(name,"nbonds") == 0) return (void *) &lmp->atom->nbonds; if (strcmp(name,"nangles") == 0) return (void *) &lmp->atom->nangles; if (strcmp(name,"ndihedrals") == 0) return (void *) &lmp->atom->ndihedrals; @@ -1216,17 +1355,9 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"nlocal") == 0) return (void *) &lmp->atom->nlocal; if (strcmp(name,"nghost") == 0) return (void *) &lmp->atom->nghost; if (strcmp(name,"nmax") == 0) return (void *) &lmp->atom->nmax; - if (strcmp(name,"ntypes") == 0) return (void *) &lmp->atom->ntypes; if (strcmp(name,"q_flag") == 0) return (void *) &lmp->atom->q_flag; - // update->atime can be referenced as a pointer - // thermo "timer" data cannot be, since it is computed on request - // lammps_get_thermo() can access all thermo keywords by value - - if (strcmp(name,"atime") == 0) return (void *) &lmp->update->atime; - if (strcmp(name,"atimestep") == 0) return (void *) &lmp->update->atimestep; - // global constants defined by units if (strcmp(name,"boltz") == 0) return (void *) &lmp->force->boltz; @@ -1254,6 +1385,33 @@ void *lammps_extract_global(void *handle, const char *name) /* ---------------------------------------------------------------------- */ +/** Get data type of a LAMMPS per-atom property + * +\verbatim embed:rst + +This function returns an integer that encodes the data type of the per-atom +property with the specified name. See :cpp:enum:`_LMP_DATATYPE_CONST` for valid +values. Callers of :cpp:func:`lammps_extract_atom` can use this information +to then decide how to cast the (void*) pointer and access the data. + +.. versionadded:: 18Sep2020 + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param name string with the name of the extracted property + * \return integer constant encoding the data type of the property + * or -1 if not found. + * */ + +int lammps_extract_atom_datatype(void *handle, const char *name) +{ + LAMMPS *lmp = (LAMMPS *) handle; + return lmp->atom->extract_datatype(name); +} + +/* ---------------------------------------------------------------------- */ + /** Get pointer to a LAMMPS per-atom property. * \verbatim embed:rst @@ -1286,260 +1444,6 @@ void *lammps_extract_atom(void *handle, const char *name) return lmp->atom->extract(name); } -/* ---------------------------------------------------------------------- */ - -/** Get data type of internal global LAMMPS variables or arrays. - * -\verbatim embed:rst - -This function returns an integer that encodes the data type of the global -property with the specified name. See :cpp:enum:`_LMP_DATATYPE_CONST` for valid -values. Callers of :cpp:func:`lammps_extract_global` can use this information -to then decide how to cast the (void*) pointer and access the data. - -.. versionadded:: 18Sep2020 - -\endverbatim - * - * \param handle pointer to a previously created LAMMPS instance - * \param name string with the name of the extracted property - * \return integer constant encoding the data type of the property - * or -1 if not found. */ - -int lammps_extract_global_datatype(void *, const char *name) -{ - if (strcmp(name,"units") == 0) return LAMMPS_STRING; - if (strcmp(name,"dt") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"ntimestep") == 0) return LAMMPS_BIGINT; - if (strcmp(name,"boxlo") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxhi") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxxlo") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxxhi") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxylo") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxyhi") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxzlo") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"boxzhi") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"periodicity") == 0) return LAMMPS_INT; - if (strcmp(name,"triclinic") == 0) return LAMMPS_INT; - if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT; - if (strcmp(name,"nbonds") == 0) return LAMMPS_BIGINT; - if (strcmp(name,"nangles") == 0) return LAMMPS_BIGINT; - if (strcmp(name,"ndihedrals") == 0) return LAMMPS_BIGINT; - if (strcmp(name,"nimpropers") == 0) return LAMMPS_BIGINT; - if (strcmp(name,"nlocal") == 0) return LAMMPS_INT; - if (strcmp(name,"nghost") == 0) return LAMMPS_INT; - if (strcmp(name,"nmax") == 0) return LAMMPS_INT; - if (strcmp(name,"ntypes") == 0) return LAMMPS_INT; - - if (strcmp(name,"q_flag") == 0) return LAMMPS_INT; - - // update->atime can be referenced as a pointer - // thermo "timer" data cannot be, since it is computed on request - // lammps_get_thermo() can access all thermo keywords by value - - if (strcmp(name,"atime") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"atimestep") == 0) return LAMMPS_BIGINT; - - // global constants defined by units - - if (strcmp(name,"boltz") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"hplanck") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"mvv2e") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"ftm2v") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"mv2d") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"nktv2p") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"qqr2e") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"qe2f") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"vxmu2f") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"xxt2kmu") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"dielectric") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"qqrd2e") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"e_mass") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"hhmrr2e") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"mvh2r") == 0) return LAMMPS_DOUBLE; - - if (strcmp(name,"angstrom") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"femtosecond") == 0) return LAMMPS_DOUBLE; - if (strcmp(name,"qelectron") == 0) return LAMMPS_DOUBLE; - - return -1; -} - -/* ---------------------------------------------------------------------- */ - -/** Get data type of a LAMMPS per-atom property - * -\verbatim embed:rst - -This function returns an integer that encodes the data type of the per-atom -property with the specified name. See :cpp:enum:`_LMP_DATATYPE_CONST` for valid -values. Callers of :cpp:func:`lammps_extract_atom` can use this information -to then decide how to cast the (void*) pointer and access the data. - -.. versionadded:: 18Sep2020 - -\endverbatim - * - * \param handle pointer to a previously created LAMMPS instance - * \param name string with the name of the extracted property - * \return integer constant encoding the data type of the property - * or -1 if not found. - * */ - -int lammps_extract_atom_datatype(void *handle, const char *name) -{ - LAMMPS *lmp = (LAMMPS *) handle; - return lmp->atom->extract_datatype(name); -} - -/* ---------------------------------------------------------------------- */ - -/** Create N atoms from list of coordinates - * -\verbatim embed:rst - -The prototype for this function when compiling with ``-DLAMMPS_BIGBIG`` -is: - -.. code-block:: c - - int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, double *x, double *v, int64_t *image, int bexpand); - -This function creates additional atoms from a given list of coordinates -and a list of atom types. Additionally the atom-IDs, velocities, and -image flags may be provided. If atom-IDs are not provided, they will be -automatically created as a sequence following the largest existing -atom-ID. - -This function is useful to add atoms to a simulation or - in tandem with -:cpp:func:`lammps_reset_box` - to restore a previously extracted and -saved state of a simulation. Additional properties for the new atoms -can then be assigned via the :cpp:func:`lammps_scatter_atoms` -:cpp:func:`lammps_extract_atom` functions. - -For non-periodic boundaries, atoms will **not** be created that have -coordinates outside the box unless it is a shrink-wrap boundary and the -shrinkexceed flag has been set to a non-zero value. For periodic -boundaries atoms will be wrapped back into the simulation cell and its -image flags adjusted accordingly, unless explicit image flags are -provided. - -The function returns the number of atoms created or -1 on failure, e.g. -when called before as box has been created. - -Coordinates and velocities have to be given in a 1d-array in the order -X(1),Y(1),Z(1),X(2),Y(2),Z(2),...,X(N),Y(N),Z(N). - -\endverbatim - * - * \param handle pointer to a previously created LAMMPS instance - * \param n number of atoms, N, to be added to the system - * \param id pointer to N atom IDs; ``NULL`` will generate IDs - * \param type pointer to N atom types (required) - * \param x pointer to 3N doubles with x-,y-,z- positions - of the new atoms (required) - * \param v pointer to 3N doubles with x-,y-,z- velocities - of the new atoms (set to 0.0 if ``NULL``) - * \param image pointer to N imageint sets of image flags, or ``NULL`` - * \param bexpand if 1, atoms outside of shrink-wrap boundaries will - still be created and not dropped and the box extended - * \return number of atoms created on success; - -1 on failure (no box, no atom IDs, etc.) */ - -int lammps_create_atoms(void *handle, int n, tagint *id, int *type, - double *x, double *v, imageint *image, - int bexpand) -{ - LAMMPS *lmp = (LAMMPS *) handle; - bigint natoms_prev = lmp->atom->natoms; - - BEGIN_CAPTURE - { - // error if box does not exist or tags not defined - - int flag = 0; - std::string msg("Failure in lammps_create_atoms: "); - if (lmp->domain->box_exist == 0) { - flag = 1; - msg += "trying to create atoms before before simulation box is defined"; - } - if (lmp->atom->tag_enable == 0) { - flag = 1; - msg += "must have atom IDs to use this function"; - } - - if (flag) { - if (lmp->comm->me == 0) lmp->error->warning(FLERR,msg.c_str()); - return -1; - } - - // loop over all N atoms on all MPI ranks - // if this proc would own it based on its coordinates, invoke create_atom() - // optionally set atom tags and velocities - - Atom *atom = lmp->atom; - Domain *domain = lmp->domain; - int nlocal = atom->nlocal; - - int nlocal_prev = nlocal; - double xdata[3]; - - for (int i = 0; i < n; i++) { - xdata[0] = x[3*i]; - xdata[1] = x[3*i+1]; - xdata[2] = x[3*i+2]; - imageint * img = image ? image + i : nullptr; - tagint tag = id ? id[i] : 0; - - // create atom only on MPI rank that would own it - - if (!domain->ownatom(tag, xdata, img, bexpand)) continue; - - atom->avec->create_atom(type[i],xdata); - if (id) atom->tag[nlocal] = id[i]; - else atom->tag[nlocal] = 0; - if (v) { - atom->v[nlocal][0] = v[3*i]; - atom->v[nlocal][1] = v[3*i+1]; - atom->v[nlocal][2] = v[3*i+2]; - } - if (image) atom->image[nlocal] = image[i]; - nlocal++; - } - - // if no tags are given explicitly, create new and unique tags - - if (id == nullptr) atom->tag_extend(); - - // reset box info, if extended when adding atoms. - - if (bexpand) domain->reset_box(); - - // need to reset atom->natoms inside LAMMPS - - bigint ncurrent = nlocal; - MPI_Allreduce(&ncurrent,&lmp->atom->natoms,1,MPI_LMP_BIGINT, - MPI_SUM,lmp->world); - - // init per-atom fix/compute/variable values for created atoms - - atom->data_fix_compute_variable(nlocal_prev,nlocal); - - // if global map exists, reset it - // invoke map_init() b/c atom count has grown - - if (lmp->atom->map_style != Atom::MAP_NONE) { - lmp->atom->map_init(); - lmp->atom->map_set(); - } - } - END_CAPTURE; - return (int) lmp->atom->natoms - natoms_prev; -} - // ---------------------------------------------------------------------- // Library functions to access data from computes, fixes, variables in LAMMPS // ---------------------------------------------------------------------- @@ -2034,27 +1938,16 @@ int lammps_set_variable(void *handle, char *name, char *str) Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_gather_atoms(void *handle, char * /*name */, - int /*type*/, int /*count*/, void * /*data*/) +void lammps_gather_atoms(void *handle, char *name, int type, int count, void *data) { LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) lmp->error->all(FLERR,"Library function lammps_gather_atoms() " "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} #else -void lammps_gather_atoms(void *handle, char *name, - int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { int i,j,offset; // error if tags are not defined or not consecutive @@ -2074,7 +1967,8 @@ void lammps_gather_atoms(void *handle, char *name, void *vptr = lmp->atom->extract(name); if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); return; } @@ -2082,7 +1976,7 @@ void lammps_gather_atoms(void *handle, char *name, // use atom ID to insert each atom's values into copy // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID - if (type == 0) { + if (type == LAMMPS_INT) { int *vector = nullptr; int **array = nullptr; const int imgunpack = (count == 3) && (strcmp(name,"image") == 0); @@ -2121,7 +2015,7 @@ void lammps_gather_atoms(void *handle, char *name, MPI_Allreduce(copy,data,count*natoms,MPI_INT,MPI_SUM,lmp->world); lmp->memory->destroy(copy); - } else { + } else if (type == LAMMPS_DOUBLE) { double *vector = nullptr; double **array = nullptr; if (count == 1) vector = (double *) vptr; @@ -2148,11 +2042,15 @@ void lammps_gather_atoms(void *handle, char *name, MPI_Allreduce(copy,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world); lmp->memory->destroy(copy); + } else { + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_atoms: unsupported data type"); + return; } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- gather the named atom-based entity for all atoms @@ -2175,27 +2073,16 @@ void lammps_gather_atoms(void *handle, char *name, Allgather Nlocal atoms from each proc into data ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_gather_atoms_concat(void *handle, char * /*name */, - int /*type*/, int /*count*/, void * /*data*/) +void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, void *data) { LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) lmp->error->all(FLERR,"Library function lammps_gather_atoms_concat() " "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} #else -void lammps_gather_atoms_concat(void *handle, char *name, - int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { int i,offset; // error if tags are not defined @@ -2214,7 +2101,8 @@ void lammps_gather_atoms_concat(void *handle, char *name, void *vptr = lmp->atom->extract(name); if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name"); return; } @@ -2306,10 +2194,10 @@ void lammps_gather_atoms_concat(void *handle, char *name, lmp->memory->destroy(recvcounts); lmp->memory->destroy(displs); +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- gather the named atom-based entity for a subset of atoms @@ -2334,29 +2222,17 @@ void lammps_gather_atoms_concat(void *handle, char *name, Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_gather_atoms_subset(void *handle, char * /*name */, - int /*type*/, int /*count*/, - int /*ndata*/, int * /*ids*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_gather_atoms_subset() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_gather_atoms_subset(void *handle, char *name, - int type, int count, +void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data) { LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) + lmp->error->all(FLERR,"Library function lammps_gather_atoms_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); +#else int i,j,m,offset; tagint id; @@ -2374,8 +2250,9 @@ void lammps_gather_atoms_subset(void *handle, char *name, void *vptr = lmp->atom->extract(name); if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_atoms_subset: " - "unknown property name"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_atoms_subset: " + "unknown property name"); return; } @@ -2463,10 +2340,10 @@ void lammps_gather_atoms_subset(void *handle, char *name, MPI_Allreduce(copy,data,count*ndata,MPI_DOUBLE,MPI_SUM,lmp->world); lmp->memory->destroy(copy); } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- scatter the named atom-based entity in data to all atoms @@ -2484,27 +2361,16 @@ void lammps_gather_atoms_subset(void *handle, char *name, loop over Natoms, if I own atom ID, set its values from data ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_scatter_atoms(void *handle, char * /*name */, - int /*type*/, int /*count*/, void * /*data*/) +void lammps_scatter_atoms(void *handle, char *name, int type, int count, void *data) { LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) lmp->error->all(FLERR,"Library function lammps_scatter_atoms() " "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} #else -void lammps_scatter_atoms(void *handle, char *name, - int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { int i,j,m,offset; // error if tags are not defined or not consecutive or no atom map @@ -2525,9 +2391,10 @@ void lammps_scatter_atoms(void *handle, char *name, void *vptr = lmp->atom->extract(name); if(vptr == nullptr) { + if (lmp->comm->me == 0) lmp->error->warning(FLERR, "lammps_scatter_atoms: unknown property name"); - return; + return; } // copy = Natom length vector of per-atom values @@ -2589,10 +2456,10 @@ void lammps_scatter_atoms(void *handle, char *name, } } } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- scatter the named atom-based entity in data to a subset of atoms @@ -2612,29 +2479,17 @@ void lammps_scatter_atoms(void *handle, char *name, loop over Ndata, if I own atom ID, set its values from data ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_scatter_atoms_subset(void *handle, char * /*name */, - int /*type*/, int /*count*/, - int /*ndata*/, int * /*ids*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) handle; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_scatter_atoms_subset() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_scatter_atoms_subset(void *handle, char *name, - int type, int count, +void lammps_scatter_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data) { LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) + lmp->error->all(FLERR,"Library function lammps_scatter_atoms_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); +#else int i,j,m,offset; tagint id; @@ -2653,9 +2508,10 @@ void lammps_scatter_atoms_subset(void *handle, char *name, void *vptr = lmp->atom->extract(name); if(vptr == nullptr) { + if (lmp->comm->me == 0) lmp->error->warning(FLERR, "lammps_scatter_atoms_subset: unknown property name"); - return; + return; } // copy = Natom length vector of per-atom values @@ -2726,11 +2582,10 @@ void lammps_scatter_atoms_subset(void *handle, char *name, } } } +#endif } END_CAPTURE } -#endif - /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) @@ -2756,26 +2611,17 @@ void lammps_scatter_atoms_subset(void *handle, char *name, loop over Nlocal to fill vector with my values Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ + +void lammps_gather(void *handle, char *name, int type, int count, void *data) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { #if defined(LAMMPS_BIGBIG) -void lammps_gather(void *ptr, char * /*name*/, int /*type*/, - int /*count*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) ptr; - - BEGIN_CAPTURE - { lmp->error->all(FLERR,"Library function lammps_gather" - " not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} + " not compatible with -DLAMMPS_BIGBIG"); #else -void lammps_gather(void *ptr, char *name, int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) ptr; - - BEGIN_CAPTURE - { int i,j,offset,fcid,ltype; // error if tags are not defined or not consecutive @@ -2797,49 +2643,54 @@ void lammps_gather(void *ptr, char *name, int type, int count, void *data) fcid = lmp->modify->find_fix(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather: unknown fix id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather: unknown fix id"); return; } if (lmp->modify->fix[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_gather:" - " fix does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather:" + " fix does not return peratom data"); return; } if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_gather:" - " count != values peratom for fix"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather:" + " count != values peratom for fix"); return; } if (lmp->update->ntimestep % lmp->modify->fix[fcid]->peratom_freq) { - lmp->error->all(FLERR,"lammps_gather:" - " fix not computed at compatible time"); + if (lmp->comm->me == 0) + lmp->error->all(FLERR,"lammps_gather:" + " fix not computed at compatible time"); return; } if(count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom; else vptr = (void *) lmp->modify->fix[fcid]->array_atom; - - } if (vptr==nullptr && strstr(name,"c_") == name) { // compute fcid = lmp->modify->find_compute(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather: unknown compute id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather: unknown compute id"); return; } if (lmp->modify->compute[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_gather:" - " compute does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather:" + " compute does not return peratom data"); return; } if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_gather:" - " count != values peratom for compute"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather:" + " count != values peratom for compute"); return; } @@ -2851,30 +2702,32 @@ void lammps_gather(void *ptr, char *name, int type, int count, void *data) } - - if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom - + // property / atom + if ( (vptr == nullptr) && ((strstr(name,"d_") == name) + || (strstr(name,"i_") == name)) ) { fcid = lmp->atom->find_custom(&name[2], ltype); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather: unknown property/atom id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather: unknown property/atom id"); return; } if (ltype != type) { - lmp->error->warning(FLERR,"lammps_gather: mismatch property/atom type"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather: mismatch property/atom type"); return; } if (count != 1) { - lmp->error->warning(FLERR,"lammps_gather: property/atom has count=1"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather: property/atom has count=1"); return; } if(ltype==0) vptr = (void *) lmp->atom->ivector[fcid]; else vptr = (void *) lmp->atom->dvector[fcid]; - } - if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather: unknown property name"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather: unknown property name"); return; } @@ -2948,10 +2801,10 @@ void lammps_gather(void *ptr, char *name, int type, int count, void *data) MPI_Allreduce(copy,data,count*natoms,MPI_DOUBLE,MPI_SUM,lmp->world); lmp->memory->destroy(copy); } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) @@ -2977,26 +2830,17 @@ void lammps_gather(void *ptr, char *name, int type, int count, void *data) loop over Nlocal to fill vector with my values Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_gather_concat(void *ptr, char * /*name*/, int /*type*/, - int /*count*/, void * /*data*/) + +void lammps_gather_concat(void *handle, char *name, int type, int count, void *data) { - LAMMPS *lmp = (LAMMPS *) ptr; + LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) lmp->error->all(FLERR,"Library function lammps_gather_concat" " not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} #else -void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) ptr; - - BEGIN_CAPTURE - { int i,offset,fcid,ltype; // error if tags are not defined or not consecutive @@ -3018,50 +2862,55 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data fcid = lmp->modify->find_fix(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather_concat: unknown fix id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat: unknown fix id"); return; } if (lmp->modify->fix[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_gather_concat:" - " fix does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat:" + " fix does not return peratom data"); return; } if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_gather_concat:" - " count != values peratom for fix"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat:" + " count != values peratom for fix"); return; } if (lmp->update->ntimestep % lmp->modify->fix[fcid]->peratom_freq) { - lmp->error->all(FLERR,"lammps_gather_concat:" - " fix not computed at compatible time"); + if (lmp->comm->me == 0) + lmp->error->all(FLERR,"lammps_gather_concat:" + " fix not computed at compatible time"); return; } if(count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom; else vptr = (void *) lmp->modify->fix[fcid]->array_atom; - - } if (vptr==nullptr && strstr(name,"c_") == name) { // compute fcid = lmp->modify->find_compute(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather_concat: unknown compute id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat: unknown compute id"); return; } if (lmp->modify->compute[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_gather_concat:" - " compute does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat:" + " compute does not return peratom data"); return; } if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_gather_concat:" - " count != values peratom for compute"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat:" + " count != values peratom for compute"); return; } @@ -3078,18 +2927,21 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data fcid = lmp->atom->find_custom(&name[2], ltype); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather_concat: " - "unknown property/atom id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat: " + "unknown property/atom id"); return; } if (ltype != type) { - lmp->error->warning(FLERR,"lammps_gather_concat: " - "mismatch property/atom type"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat: " + "mismatch property/atom type"); return; } if (count != 1) { - lmp->error->warning(FLERR,"lammps_gather_concat: " - "property/atom has count=1"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat: " + "property/atom has count=1"); return; } if(ltype==0) vptr = (void *) lmp->atom->ivector[fcid]; @@ -3098,7 +2950,8 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data } if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_concat: unknown property name"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_concat: unknown property name"); return; } @@ -3190,10 +3043,10 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data lmp->memory->destroy(recvcounts); lmp->memory->destroy(displs); +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) @@ -3219,29 +3072,19 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data loop over Nlocal to fill vector with my values Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_gather_subset(void *ptr, char * /*name */, - int /*type*/, int /*count*/, - int /*ndata*/, int * /*ids*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) ptr; - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_gather_subset() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_gather_subset(void *ptr, char *name, +void lammps_gather_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data) { - LAMMPS *lmp = (LAMMPS *) ptr; + LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) + lmp->error->all(FLERR,"Library function lammps_gather_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); +#else int i,j,m,offset,fcid,ltype; tagint id; @@ -3261,50 +3104,54 @@ void lammps_gather_subset(void *ptr, char *name, fcid = lmp->modify->find_fix(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather_subset: unknown fix id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset: unknown fix id"); return; } if (lmp->modify->fix[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_gather_subset:" - " fix does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset:" + " fix does not return peratom data"); return; } + if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) { lmp->error->warning(FLERR,"lammps_gather_subset:" " count != values peratom for fix"); return; } - if (lmp->update->ntimestep % lmp->modify->fix[fcid]->peratom_freq) { - lmp->error->all(FLERR,"lammps_gather_subset:" - " fix not computed at compatible time"); + if (lmp->comm->me == 0) + lmp->error->all(FLERR,"lammps_gather_subset:" + " fix not computed at compatible time"); return; } if(count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom; else vptr = (void *) lmp->modify->fix[fcid]->array_atom; - - } if (vptr==nullptr && strstr(name,"c_") == name) { // compute fcid = lmp->modify->find_compute(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather_subset: unknown compute id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset: unknown compute id"); return; } if (lmp->modify->compute[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_gather_subset:" - " compute does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset:" + " compute does not return peratom data"); return; } if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_gather_subset:" - " count != values peratom for compute"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset:" + " count != values peratom for compute"); return; } @@ -3321,28 +3168,31 @@ void lammps_gather_subset(void *ptr, char *name, fcid = lmp->atom->find_custom(&name[2], ltype); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_gather_subset: " - "unknown property/atom id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset: " + "unknown property/atom id"); return; } if (ltype != type) { - lmp->error->warning(FLERR,"lammps_gather_subset: " - "mismatch property/atom type"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset: " + "mismatch property/atom type"); return; } if (count != 1) { - lmp->error->warning(FLERR,"lammps_gather_subset: " - "property/atom has count=1"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset: " + "property/atom has count=1"); return; } if(ltype==0) vptr = (void *) lmp->atom->ivector[fcid]; else vptr = (void *) lmp->atom->dvector[fcid]; - } if (vptr == nullptr) { - lmp->error->warning(FLERR,"lammps_gather_subset: " - "unknown property name"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_gather_subset: " + "unknown property name"); return; } @@ -3430,10 +3280,10 @@ void lammps_gather_subset(void *ptr, char *name, MPI_Allreduce(copy,data,count*ndata,MPI_DOUBLE,MPI_SUM,lmp->world); lmp->memory->destroy(copy); } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) @@ -3458,27 +3308,16 @@ void lammps_gather_subset(void *ptr, char *name, Allreduce to sum vector into data across all procs ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_scatter(void *ptr, char * /*name */, - int /*type*/, int /*count*/, void * /*data*/) +void lammps_scatter(void *handle, char *name, int type, int count, void *data) { - LAMMPS *lmp = (LAMMPS *) ptr; + LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) lmp->error->all(FLERR,"Library function lammps_scatter() " "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} #else -void lammps_scatter(void *ptr, char *name, - int type, int count, void *data) -{ - LAMMPS *lmp = (LAMMPS *) ptr; - - BEGIN_CAPTURE - { int i,j,m,offset,fcid,ltype; // error if tags are not defined or not consecutive or no atom map @@ -3503,43 +3342,47 @@ void lammps_scatter(void *ptr, char *name, fcid = lmp->modify->find_fix(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_scatter: unknown fix id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter: unknown fix id"); return; } if (lmp->modify->fix[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_scatter:" - " fix does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter:" + " fix does not return peratom data"); return; } if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_scatter:" - " count != values peratom for fix"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter:" + " count != values peratom for fix"); return; } if(count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom; else vptr = (void *) lmp->modify->fix[fcid]->array_atom; - - } if (vptr==nullptr && strstr(name,"c_") == name) { // compute fcid = lmp->modify->find_compute(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_scatter: unknown compute id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter: unknown compute id"); return; } if (lmp->modify->compute[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_scatter:" - " compute does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter:" + " compute does not return peratom data"); return; } if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_scatter:" - " count != values peratom for compute"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter:" + " count != values peratom for compute"); return; } @@ -3556,15 +3399,18 @@ void lammps_scatter(void *ptr, char *name, fcid = lmp->atom->find_custom(&name[2], ltype); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_scatter: unknown property/atom id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter: unknown property/atom id"); return; } if (ltype != type) { - lmp->error->warning(FLERR,"lammps_scatter: mismatch property/atom type"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter: mismatch property/atom type"); return; } if (count != 1) { - lmp->error->warning(FLERR,"lammps_scatter: property/atom has count=1"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter: property/atom has count=1"); return; } if(ltype==0) vptr = (void *) lmp->atom->ivector[fcid]; @@ -3573,8 +3419,9 @@ void lammps_scatter(void *ptr, char *name, } if(vptr == nullptr) { + if (lmp->comm->me == 0) lmp->error->warning(FLERR,"lammps_scatter: unknown property name"); - return; + return; } // copy = Natom length vector of per-atom values @@ -3636,10 +3483,10 @@ void lammps_scatter(void *ptr, char *name, } } } +#endif } END_CAPTURE } -#endif /* ---------------------------------------------------------------------- Contributing author: Thomas Swinburne (CNRS & CINaM, Marseille, France) @@ -3660,29 +3507,17 @@ void lammps_scatter(void *ptr, char *name, loop over Ndata, if I own atom ID, set its values from data ------------------------------------------------------------------------- */ -#if defined(LAMMPS_BIGBIG) -void lammps_scatter_subset(void *ptr, char * /*name */, - int /*type*/, int /*count*/, - int /*ndata*/, int * /*ids*/, void * /*data*/) -{ - LAMMPS *lmp = (LAMMPS *) ptr; - - BEGIN_CAPTURE - { - lmp->error->all(FLERR,"Library function lammps_scatter_subset() " - "is not compatible with -DLAMMPS_BIGBIG"); - } - END_CAPTURE -} -#else -void lammps_scatter_subset(void *ptr, char *name, - int type, int count, +void lammps_scatter_subset(void *handle, char *name,int type, int count, int ndata, int *ids, void *data) { - LAMMPS *lmp = (LAMMPS *) ptr; + LAMMPS *lmp = (LAMMPS *) handle; BEGIN_CAPTURE { +#if defined(LAMMPS_BIGBIG) + lmp->error->all(FLERR,"Library function lammps_scatter_subset() " + "is not compatible with -DLAMMPS_BIGBIG"); +#else int i,j,m,offset,fcid,ltype; tagint id; @@ -3705,43 +3540,47 @@ void lammps_scatter_subset(void *ptr, char *name, fcid = lmp->modify->find_fix(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_scatter_subset: unknown fix id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset: unknown fix id"); return; } if (lmp->modify->fix[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_scatter_subset:" - " fix does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset:" + " fix does not return peratom data"); return; } if (count>1 && lmp->modify->fix[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_scatter_subset:" - " count != values peratom for fix"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset:" + " count != values peratom for fix"); return; } if(count==1) vptr = (void *) lmp->modify->fix[fcid]->vector_atom; else vptr = (void *) lmp->modify->fix[fcid]->array_atom; - - } if (vptr==nullptr && strstr(name,"c_") == name) { // compute fcid = lmp->modify->find_compute(&name[2]); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_scatter_subset: unknown compute id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset: unknown compute id"); return; } if (lmp->modify->compute[fcid]->peratom_flag == 0) { - lmp->error->warning(FLERR,"lammps_scatter_subset:" - " compute does not return peratom data"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset:" + " compute does not return peratom data"); return; } if (count>1 && lmp->modify->compute[fcid]->size_peratom_cols != count) { - lmp->error->warning(FLERR,"lammps_scatter_subset:" - " count != values peratom for compute"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset:" + " count != values peratom for compute"); return; } @@ -3750,37 +3589,38 @@ void lammps_scatter_subset(void *ptr, char *name, if(count==1) vptr = (void *) lmp->modify->compute[fcid]->vector_atom; else vptr = (void *) lmp->modify->compute[fcid]->array_atom; - - } if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom fcid = lmp->atom->find_custom(&name[2], ltype); if (fcid < 0) { - lmp->error->warning(FLERR,"lammps_scatter_subset: " - "unknown property/atom id"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset: " + "unknown property/atom id"); return; } if (ltype != type) { - lmp->error->warning(FLERR,"lammps_scatter_subset: " - "mismatch property/atom type"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset: " + "mismatch property/atom type"); return; } if (count != 1) { - lmp->error->warning(FLERR,"lammps_scatter_subset: " - "property/atom has count=1"); + if (lmp->comm->me == 0) + lmp->error->warning(FLERR,"lammps_scatter_subset: " + "property/atom has count=1"); return; } if(ltype==0) vptr = (void *) lmp->atom->ivector[fcid]; else vptr = (void *) lmp->atom->dvector[fcid]; - } if(vptr == nullptr) { + if (lmp->comm->me == 0) lmp->error->warning(FLERR,"lammps_scatter_atoms_subset: " "unknown property name"); - return; + return; } // copy = Natom length vector of per-atom values @@ -3851,95 +3691,503 @@ void lammps_scatter_subset(void *ptr, char *name, } } } - } - END_CAPTURE -} #endif - - -/* ---------------------------------------------------------------------- - find fix external with given ID and set the callback function - and caller pointer -------------------------------------------------------------------------- */ - -void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr callback_ptr, void * caller) -{ - LAMMPS *lmp = (LAMMPS *) handle; - FixExternal::FnPtr callback = (FixExternal::FnPtr) callback_ptr; - - BEGIN_CAPTURE - { - int ifix = lmp->modify->find_fix(id); - if (ifix < 0) { - char str[128]; - snprintf(str, 128, "Can not find fix with ID '%s'!", id); - lmp->error->all(FLERR,str); - } - - Fix *fix = lmp->modify->fix[ifix]; - - if (strcmp("external",fix->style) != 0){ - char str[128]; - snprintf(str, 128, "Fix '%s' is not of style external!", id); - lmp->error->all(FLERR,str); - } - - FixExternal * fext = (FixExternal*) fix; - fext->set_callback(callback, caller); } END_CAPTURE } -/* set global energy contribution from fix external */ -void lammps_fix_external_set_energy_global(void *handle, char *id, - double energy) +/* ---------------------------------------------------------------------- */ + +/** Create N atoms from list of coordinates + * +\verbatim embed:rst + +The prototype for this function when compiling with ``-DLAMMPS_BIGBIG`` +is: + +.. code-block:: c + + int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, double *x, double *v, int64_t *image, int bexpand); + +This function creates additional atoms from a given list of coordinates +and a list of atom types. Additionally the atom-IDs, velocities, and +image flags may be provided. If atom-IDs are not provided, they will be +automatically created as a sequence following the largest existing +atom-ID. + +This function is useful to add atoms to a simulation or - in tandem with +:cpp:func:`lammps_reset_box` - to restore a previously extracted and +saved state of a simulation. Additional properties for the new atoms +can then be assigned via the :cpp:func:`lammps_scatter_atoms` +:cpp:func:`lammps_extract_atom` functions. + +For non-periodic boundaries, atoms will **not** be created that have +coordinates outside the box unless it is a shrink-wrap boundary and the +shrinkexceed flag has been set to a non-zero value. For periodic +boundaries atoms will be wrapped back into the simulation cell and its +image flags adjusted accordingly, unless explicit image flags are +provided. + +The function returns the number of atoms created or -1 on failure, e.g. +when called before as box has been created. + +Coordinates and velocities have to be given in a 1d-array in the order +X(1),Y(1),Z(1),X(2),Y(2),Z(2),...,X(N),Y(N),Z(N). + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \param n number of atoms, N, to be added to the system + * \param id pointer to N atom IDs; ``NULL`` will generate IDs + * \param type pointer to N atom types (required) + * \param x pointer to 3N doubles with x-,y-,z- positions + of the new atoms (required) + * \param v pointer to 3N doubles with x-,y-,z- velocities + of the new atoms (set to 0.0 if ``NULL``) + * \param image pointer to N imageint sets of image flags, or ``NULL`` + * \param bexpand if 1, atoms outside of shrink-wrap boundaries will + still be created and not dropped and the box extended + * \return number of atoms created on success; + -1 on failure (no box, no atom IDs, etc.) */ + +int lammps_create_atoms(void *handle, int n, tagint *id, int *type, + double *x, double *v, imageint *image, + int bexpand) { LAMMPS *lmp = (LAMMPS *) handle; + bigint natoms_prev = lmp->atom->natoms; BEGIN_CAPTURE { - int ifix = lmp->modify->find_fix(id); - if (ifix < 0) - lmp->error->all(FLERR,fmt::format("Can not find fix with ID '{}'!", id)); + // error if box does not exist or tags not defined - Fix *fix = lmp->modify->fix[ifix]; + int flag = 0; + std::string msg("Failure in lammps_create_atoms: "); + if (lmp->domain->box_exist == 0) { + flag = 1; + msg += "trying to create atoms before before simulation box is defined"; + } + if (lmp->atom->tag_enable == 0) { + flag = 1; + msg += "must have atom IDs to use this function"; + } - if (strcmp("external",fix->style) != 0) - lmp->error->all(FLERR,fmt::format("Fix '{}' is not of style external!", id)); + if (flag) { + if (lmp->comm->me == 0) lmp->error->warning(FLERR,msg); + return -1; + } - FixExternal * fext = (FixExternal*) fix; - fext->set_energy_global(energy); + // loop over all N atoms on all MPI ranks + // if this proc would own it based on its coordinates, invoke create_atom() + // optionally set atom tags and velocities + + Atom *atom = lmp->atom; + Domain *domain = lmp->domain; + int nlocal = atom->nlocal; + + int nlocal_prev = nlocal; + double xdata[3]; + + for (int i = 0; i < n; i++) { + xdata[0] = x[3*i]; + xdata[1] = x[3*i+1]; + xdata[2] = x[3*i+2]; + imageint * img = image ? image + i : nullptr; + tagint tag = id ? id[i] : 0; + + // create atom only on MPI rank that would own it + + if (!domain->ownatom(tag, xdata, img, bexpand)) continue; + + atom->avec->create_atom(type[i],xdata); + if (id) atom->tag[nlocal] = id[i]; + else atom->tag[nlocal] = 0; + if (v) { + atom->v[nlocal][0] = v[3*i]; + atom->v[nlocal][1] = v[3*i+1]; + atom->v[nlocal][2] = v[3*i+2]; + } + if (image) atom->image[nlocal] = image[i]; + nlocal++; + } + + // if no tags are given explicitly, create new and unique tags + + if (id == nullptr) atom->tag_extend(); + + // reset box info, if extended when adding atoms. + + if (bexpand) domain->reset_box(); + + // need to reset atom->natoms inside LAMMPS + + bigint ncurrent = nlocal; + MPI_Allreduce(&ncurrent,&lmp->atom->natoms,1,MPI_LMP_BIGINT, + MPI_SUM,lmp->world); + + // init per-atom fix/compute/variable values for created atoms + + atom->data_fix_compute_variable(nlocal_prev,nlocal); + + // if global map exists, reset it + // invoke map_init() b/c atom count has grown + + if (lmp->atom->map_style != Atom::MAP_NONE) { + lmp->atom->map_init(); + lmp->atom->map_set(); + } } - END_CAPTURE + END_CAPTURE; + return (int) lmp->atom->natoms - natoms_prev; } -/* set global virial contribution from fix external */ -void lammps_fix_external_set_virial_global(void *handle, char *id, - double *virial) -{ - LAMMPS *lmp = (LAMMPS *) handle; +// ---------------------------------------------------------------------- +// Library functions for accessing neighbor lists +// ---------------------------------------------------------------------- - BEGIN_CAPTURE - { - int ifix = lmp->modify->find_fix(id); - if (ifix < 0) - lmp->error->all(FLERR,fmt::format("Can not find fix with ID '{}'!", id)); +/** Find neighbor list index of pair style neighbor list + * + * Try finding pair instance that matches style. If exact is set, the pair must + * match style exactly. If exact is 0, style must only be contained. If pair is + * of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style. + * + * Once the pair instance has been identified, multiple neighbor list requests + * may be found. Every neighbor list is uniquely identified by its request + * index. Thus, providing this request index ensures that the correct neighbor + * list index is returned. + * + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + * \param style String used to search for pair style instance + * \param exact Flag to control whether style should match exactly or only + * must be contained in pair style name + * \param nsub match nsub-th hybrid sub-style + * \param request request index that specifies which neighbor list should be + * returned, in case there are multiple neighbor lists requests + * for the found pair style + * \return return neighbor list index if found, otherwise -1 */ - Fix *fix = lmp->modify->fix[ifix]; +int lammps_find_pair_neighlist(void* handle, char * style, int exact, int nsub, int request) { + LAMMPS * lmp = (LAMMPS *) handle; + Pair* pair = lmp->force->pair_match(style, exact, nsub); - if (strcmp("external",fix->style) != 0) - lmp->error->all(FLERR,fmt::format("Fix '{}' is not of style external!", id)); + if (pair != nullptr) { + // find neigh list + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList * list = lmp->neighbor->lists[i]; + if (list->requestor_type != NeighList::PAIR || pair != list->requestor) continue; - FixExternal * fext = (FixExternal*) fix; - fext->set_virial_global(virial); + if (list->index == request) { + return i; + } + } } - END_CAPTURE + return -1; +} + +/* ---------------------------------------------------------------------- */ + +/** Find neighbor list index of fix neighbor list + * + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + * \param id Identifier of fix instance + * \param request request index that specifies which request should be returned, + * in case there are multiple neighbor lists for this fix + * \return return neighbor list index if found, otherwise -1 */ + +int lammps_find_fix_neighlist(void* handle, char *id, int request) { + LAMMPS * lmp = (LAMMPS *) handle; + Fix* fix = nullptr; + const int nfix = lmp->modify->nfix; + + // find fix with name + for (int ifix = 0; ifix < nfix; ifix++) { + if (strcmp(lmp->modify->fix[ifix]->id, id) == 0) { + fix = lmp->modify->fix[ifix]; + break; + } + } + + if (fix != nullptr) { + // find neigh list + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList * list = lmp->neighbor->lists[i]; + if (list->requestor_type != NeighList::FIX || fix != list->requestor) continue; + + if (list->index == request) { + return i; + } + } + } + return -1; +} + +/* ---------------------------------------------------------------------- */ + +/** Find neighbor list index of compute neighbor list + * + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + * \param id Identifier of fix instance + * \param request request index that specifies which request should be returned, + * in case there are multiple neighbor lists for this fix + * \return return neighbor list index if found, otherwise -1 */ + +int lammps_find_compute_neighlist(void* handle, char *id, int request) { + LAMMPS * lmp = (LAMMPS *) handle; + Compute* compute = nullptr; + const int ncompute = lmp->modify->ncompute; + + // find compute with name + for (int icompute = 0; icompute < ncompute; icompute++) { + if (strcmp(lmp->modify->compute[icompute]->id, id) == 0) { + compute = lmp->modify->compute[icompute]; + break; + } + } + + if (compute != nullptr) { + // find neigh list + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList * list = lmp->neighbor->lists[i]; + if (list->requestor_type != NeighList::COMPUTE || compute != list->requestor) continue; + + if (list->index == request) { + return i; + } + } + } + return -1; +} + +/* ---------------------------------------------------------------------- */ + +/** Return the number of entries in the neighbor list with given index + * + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + * \param idx neighbor list index + * \return return number of entries in neighbor list, -1 if idx is + * not a valid index + */ +int lammps_neighlist_num_elements(void *handle, int idx) { + LAMMPS * lmp = (LAMMPS *) handle; + Neighbor * neighbor = lmp->neighbor; + + if(idx < 0 || idx >= neighbor->nlist) { + return -1; + } + + NeighList * list = neighbor->lists[idx]; + return list->inum; +} + +/* ---------------------------------------------------------------------- */ + +/** Return atom local index, number of neighbors, and array of neighbor local + * atom indices of neighbor list entry + * + * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. + * \param idx index of this neighbor list in the list of all neighbor lists + * \param element index of this neighbor list entry + * \param[out] iatom local atom index (i.e. in the range [0, nlocal + nghost), -1 if + invalid idx or element value + * \param[out] numneigh number of neighbors of atom iatom or 0 + * \param[out] neighbors pointer to array of neighbor atom local indices or NULL */ + +void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int *iatom, int *numneigh, int **neighbors) { + LAMMPS * lmp = (LAMMPS *) handle; + Neighbor * neighbor = lmp->neighbor; + *iatom = -1; + *numneigh = 0; + *neighbors = nullptr; + + if(idx < 0 || idx >= neighbor->nlist) { + return; + } + + NeighList * list = neighbor->lists[idx]; + + if(element < 0 || element >= list->inum) { + return; + } + + int i = list->ilist[element]; + *iatom = i; + *numneigh = list->numneigh[i]; + *neighbors = list->firstneigh[i]; } // ---------------------------------------------------------------------- // Library functions for accessing LAMMPS configuration // ---------------------------------------------------------------------- +/** Get numerical representation of the LAMMPS version date. + * +\verbatim embed:rst + +The :cpp:func:`lammps_version` function returns an integer representing +the version of the LAMMPS code in the format YYYYMMDD. This can be used +to implement backward compatibility in software using the LAMMPS library +interface. The specific format guarantees, that this version number is +growing with every new LAMMPS release. + +\endverbatim + * + * \param handle pointer to a previously created LAMMPS instance + * \return an integer representing the version data in the + * format YYYYMMDD */ + +int lammps_version(void *handle) +{ + LAMMPS *lmp = (LAMMPS *) handle; + return lmp->num_ver; +} + +/** Get operating system and architecture information + * +\verbatim embed:rst + +The :cpp:func:`lammps_get_os_info` function can be used to retrieve +detailed information about the hosting operating system and +compiler/runtime. +A suitable buffer for a C-style string has to be provided and its length. +If the assembled text will be truncated to not overflow this buffer. + +.. versionadded:: 9Oct2020 + +\endverbatim + * + * \param buffer string buffer to copy the information to + * \param buf_size size of the provided string buffer */ + +/* ---------------------------------------------------------------------- */ + +void lammps_get_os_info(char *buffer, int buf_size) +{ + if (buf_size <=0) return; + buffer[0] = buffer[buf_size-1] = '\0'; + std::string txt = Info::get_os_info() + "\n"; + txt += Info::get_compiler_info(); + txt += " with " + Info::get_openmp_info() + "\n"; + strncpy(buffer, txt.c_str(), buf_size-1); +} + +/* ---------------------------------------------------------------------- */ + +/** This function is used to query whether LAMMPS was compiled with + * a real MPI library or in serial. + * + * \return 0 when compiled with MPI STUBS, otherwise 1 */ + +int lammps_config_has_mpi_support() +{ +#ifdef MPI_STUBS + return 0; +#else + return 1; +#endif +} + +/* ---------------------------------------------------------------------- */ + +/** Check if the LAMMPS library supports compressed files via a pipe to gzip + +\verbatim embed:rst +Several LAMMPS commands (e.g. :doc:`read_data`, :doc:`write_data`, +:doc:`dump styles atom, custom, and xyz `) support reading and +writing compressed files via creating a pipe to the ``gzip`` program. +This function checks whether this feature was :ref:`enabled at compile +time `. It does **not** check whether the ``gzip`` itself is +installed and usable. +\endverbatim + * + * \return 1 if yes, otherwise 0 + */ +int lammps_config_has_gzip_support() { + return Info::has_gzip_support() ? 1 : 0; +} + +/* ---------------------------------------------------------------------- */ + +/** Check if the LAMMPS library supports writing PNG format images + +\verbatim embed:rst +The LAMMPS :doc:`dump style image ` supports writing multiple +image file formats. Most of them need, however, support from an external +library and using that has to be :ref:`enabled at compile time `. +This function checks whether support for the `PNG image file format +`_ is available +in the current LAMMPS library. +\endverbatim + * + * \return 1 if yes, otherwise 0 + */ +int lammps_config_has_png_support() { + return Info::has_png_support() ? 1 : 0; +} + +/* ---------------------------------------------------------------------- */ + +/** Check if the LAMMPS library supports writing JPEG format images + +\verbatim embed:rst +The LAMMPS :doc:`dump style image ` supports writing multiple +image file formats. Most of them need, however, support from an external +library and using that has to be :ref:`enabled at compile time `. +This function checks whether support for the `JPEG image file format +`_ is available in the current LAMMPS library. +\endverbatim + * + * \return 1 if yes, otherwise 0 + */ +int lammps_config_has_jpeg_support() { + return Info::has_jpeg_support() ? 1 : 0; +} + +/* ---------------------------------------------------------------------- */ + +/** Check if the LAMMPS library supports creating movie files via a pipe to ffmpeg + +\verbatim embed:rst +The LAMMPS :doc:`dump style movie ` supports generating movies +from images on-the-fly via creating a pipe to the +`ffmpeg `_ program. +This function checks whether this feature was :ref:`enabled at compile time `. +It does **not** check whether the ``ffmpeg`` itself is installed and usable. +\endverbatim + * + * \return 1 if yes, otherwise 0 + */ +int lammps_config_has_ffmpeg_support() { + return Info::has_ffmpeg_support() ? 1 : 0; +} + +/* ---------------------------------------------------------------------- */ + +/** Check whether LAMMPS errors will throw a C++ exception + * +\verbatim embed:rst +In case of errors LAMMPS will either abort or throw a C++ exception. +The latter has to be :ref:`enabled at compile time `. +This function checks if exceptions were enabled. + +When using the library interface and C++ exceptions are enabled, +the library interface functions will "catch" them and the +error status can then be checked by calling +:cpp:func:`lammps_has_error` and the most recent error message +can be retrieved via :cpp:func:`lammps_get_last_error_message`. +This can allow to restart a calculation or delete and recreate +the LAMMPS instance when C++ exceptions are enabled. One application +of using exceptions this way is the :ref:`lammps_shell`. If C++ +exceptions are disabled and an error happens during a call to +LAMMPS, the application will terminate. +\endverbatim + * \return 1 if yes, otherwise 0 + */ +int lammps_config_has_exceptions() { + return Info::has_exceptions() ? 1 : 0; +} + +/* ---------------------------------------------------------------------- */ + /** Check if a specific package has been included in LAMMPS * \verbatim embed:rst @@ -4251,297 +4499,6 @@ int lammps_id_name(void *handle, const char *category, int idx, return 0; } -/* ---------------------------------------------------------------------- */ - -/** This function is used to query whether LAMMPS was compiled with - * a real MPI library or in serial. - * - * \return 0 when compiled with MPI STUBS, otherwise 1 */ - -int lammps_config_has_mpi_support() -{ -#ifdef MPI_STUBS - return 0; -#else - return 1; -#endif -} - -/* ---------------------------------------------------------------------- */ - -/** Check if the LAMMPS library supports compressed files via a pipe to gzip - -\verbatim embed:rst -Several LAMMPS commands (e.g. :doc:`read_data`, :doc:`write_data`, -:doc:`dump styles atom, custom, and xyz `) support reading and -writing compressed files via creating a pipe to the ``gzip`` program. -This function checks whether this feature was :ref:`enabled at compile -time `. It does **not** check whether the ``gzip`` itself is -installed and usable. -\endverbatim - * - * \return 1 if yes, otherwise 0 - */ -int lammps_config_has_gzip_support() { - return Info::has_gzip_support() ? 1 : 0; -} - -/* ---------------------------------------------------------------------- */ - -/** Check if the LAMMPS library supports writing PNG format images - -\verbatim embed:rst -The LAMMPS :doc:`dump style image ` supports writing multiple -image file formats. Most of them need, however, support from an external -library and using that has to be :ref:`enabled at compile time `. -This function checks whether support for the `PNG image file format -`_ is available -in the current LAMMPS library. -\endverbatim - * - * \return 1 if yes, otherwise 0 - */ -int lammps_config_has_png_support() { - return Info::has_png_support() ? 1 : 0; -} - -/* ---------------------------------------------------------------------- */ - -/** Check if the LAMMPS library supports writing JPEG format images - -\verbatim embed:rst -The LAMMPS :doc:`dump style image ` supports writing multiple -image file formats. Most of them need, however, support from an external -library and using that has to be :ref:`enabled at compile time `. -This function checks whether support for the `JPEG image file format -`_ is available in the current LAMMPS library. -\endverbatim - * - * \return 1 if yes, otherwise 0 - */ -int lammps_config_has_jpeg_support() { - return Info::has_jpeg_support() ? 1 : 0; -} - -/* ---------------------------------------------------------------------- */ - -/** Check if the LAMMPS library supports creating movie files via a pipe to ffmpeg - -\verbatim embed:rst -The LAMMPS :doc:`dump style movie ` supports generating movies -from images on-the-fly via creating a pipe to the -`ffmpeg `_ program. -This function checks whether this feature was :ref:`enabled at compile time `. -It does **not** check whether the ``ffmpeg`` itself is installed and usable. -\endverbatim - * - * \return 1 if yes, otherwise 0 - */ -int lammps_config_has_ffmpeg_support() { - return Info::has_ffmpeg_support() ? 1 : 0; -} - -/* ---------------------------------------------------------------------- */ - -/** Check whether LAMMPS errors will throw a C++ exception - * -\verbatim embed:rst -In case of errors LAMMPS will either abort or throw a C++ exception. -The latter has to be :ref:`enabled at compile time `. -This function checks if exceptions were enabled. - -When using the library interface and C++ exceptions are enabled, -the library interface functions will "catch" them and the -error status can then be checked by calling -:cpp:func:`lammps_has_error` and the most recent error message -can be retrieved via :cpp:func:`lammps_get_last_error_message`. -This can allow to restart a calculation or delete and recreate -the LAMMPS instance when C++ exceptions are enabled. One application -of using exceptions this way is the :ref:`lammps_shell`. If C++ -exceptions are disabled and an error happens during a call to -LAMMPS, the application will terminate. -\endverbatim - * \return 1 if yes, otherwise 0 - */ -int lammps_config_has_exceptions() { - return Info::has_exceptions() ? 1 : 0; -} - -// ---------------------------------------------------------------------- -// Library functions for accessing neighbor lists -// ---------------------------------------------------------------------- - -/** Find neighbor list index of pair style neighbor list - * - * Try finding pair instance that matches style. If exact is set, the pair must - * match style exactly. If exact is 0, style must only be contained. If pair is - * of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style. - * - * Once the pair instance has been identified, multiple neighbor list requests - * may be found. Every neighbor list is uniquely identified by its request - * index. Thus, providing this request index ensures that the correct neighbor - * list index is returned. - * - * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. - * \param style String used to search for pair style instance - * \param exact Flag to control whether style should match exactly or only - * must be contained in pair style name - * \param nsub match nsub-th hybrid sub-style - * \param request request index that specifies which neighbor list should be - * returned, in case there are multiple neighbor lists requests - * for the found pair style - * \return return neighbor list index if found, otherwise -1 - */ -int lammps_find_pair_neighlist(void* handle, char * style, int exact, int nsub, int request) { - LAMMPS * lmp = (LAMMPS *) handle; - Pair* pair = lmp->force->pair_match(style, exact, nsub); - - if (pair != nullptr) { - // find neigh list - for (int i = 0; i < lmp->neighbor->nlist; i++) { - NeighList * list = lmp->neighbor->lists[i]; - if (list->requestor_type != NeighList::PAIR || pair != list->requestor) continue; - - if (list->index == request) { - return i; - } - } - } - return -1; -} - -/* ---------------------------------------------------------------------- */ - -/** Find neighbor list index of fix neighbor list - * - * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. - * \param id Identifier of fix instance - * \param request request index that specifies which request should be returned, - * in case there are multiple neighbor lists for this fix - * \return return neighbor list index if found, otherwise -1 - */ -int lammps_find_fix_neighlist(void* handle, char * id, int request) { - LAMMPS * lmp = (LAMMPS *) handle; - Fix* fix = nullptr; - const int nfix = lmp->modify->nfix; - - // find fix with name - for (int ifix = 0; ifix < nfix; ifix++) { - if (strcmp(lmp->modify->fix[ifix]->id, id) == 0) { - fix = lmp->modify->fix[ifix]; - break; - } - } - - if (fix != nullptr) { - // find neigh list - for (int i = 0; i < lmp->neighbor->nlist; i++) { - NeighList * list = lmp->neighbor->lists[i]; - if (list->requestor_type != NeighList::FIX || fix != list->requestor) continue; - - if (list->index == request) { - return i; - } - } - } - return -1; -} - -/* ---------------------------------------------------------------------- */ - -/** Find neighbor list index of compute neighbor list - * - * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. - * \param id Identifier of fix instance - * \param request request index that specifies which request should be returned, - * in case there are multiple neighbor lists for this fix - * \return return neighbor list index if found, otherwise -1 - */ -int lammps_find_compute_neighlist(void* handle, char * id, int request) { - LAMMPS * lmp = (LAMMPS *) handle; - Compute* compute = nullptr; - const int ncompute = lmp->modify->ncompute; - - // find compute with name - for (int icompute = 0; icompute < ncompute; icompute++) { - if (strcmp(lmp->modify->compute[icompute]->id, id) == 0) { - compute = lmp->modify->compute[icompute]; - break; - } - } - - if (compute != nullptr) { - // find neigh list - for (int i = 0; i < lmp->neighbor->nlist; i++) { - NeighList * list = lmp->neighbor->lists[i]; - if (list->requestor_type != NeighList::COMPUTE || compute != list->requestor) continue; - - if (list->index == request) { - return i; - } - } - } - return -1; -} - -/* ---------------------------------------------------------------------- */ - -/** Return the number of entries in the neighbor list with given index - * - * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. - * \param idx neighbor list index - * \return return number of entries in neighbor list, -1 if idx is - * not a valid index - */ -int lammps_neighlist_num_elements(void * handle, int idx) { - LAMMPS * lmp = (LAMMPS *) handle; - Neighbor * neighbor = lmp->neighbor; - - if(idx < 0 || idx >= neighbor->nlist) { - return -1; - } - - NeighList * list = neighbor->lists[idx]; - return list->inum; -} - -/* ---------------------------------------------------------------------- */ - -/** Return atom local index, number of neighbors, and array of neighbor local - * atom indices of neighbor list entry - * - * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. - * \param idx index of this neighbor list in the list of all neighbor lists - * \param element index of this neighbor list entry - * \param[out] iatom local atom index (i.e. in the range [0, nlocal + nghost), -1 if - invalid idx or element value - * \param[out] numneigh number of neighbors of atom iatom or 0 - * \param[out] neighbors pointer to array of neighbor atom local indices or - * NULL - */ -void lammps_neighlist_element_neighbors(void * handle, int idx, int element, int * iatom, int * numneigh, int ** neighbors) { - LAMMPS * lmp = (LAMMPS *) handle; - Neighbor * neighbor = lmp->neighbor; - *iatom = -1; - *numneigh = 0; - *neighbors = nullptr; - - if(idx < 0 || idx >= neighbor->nlist) { - return; - } - - NeighList * list = neighbor->lists[idx]; - - if(element < 0 || element >= list->inum) { - return; - } - - int i = list->ilist[element]; - *iatom = i; - *numneigh = list->numneigh[i]; - *neighbors = list->firstneigh[i]; -} - // ---------------------------------------------------------------------- // utility functions // ---------------------------------------------------------------------- @@ -4613,6 +4570,107 @@ void lammps_decode_image_flags(imageint image, int *flags) flags[2] = (image >> IMG2BITS) - IMGMAX; } +/* ---------------------------------------------------------------------- + find fix external with given ID and set the callback function + and caller pointer +------------------------------------------------------------------------- */ + +void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr callback_ptr, void * caller) +{ + LAMMPS *lmp = (LAMMPS *) handle; + FixExternal::FnPtr callback = (FixExternal::FnPtr) callback_ptr; + + BEGIN_CAPTURE + { + int ifix = lmp->modify->find_fix(id); + if (ifix < 0) { + char str[128]; + snprintf(str, 128, "Can not find fix with ID '%s'!", id); + lmp->error->all(FLERR,str); + } + + Fix *fix = lmp->modify->fix[ifix]; + + if (strcmp("external",fix->style) != 0){ + char str[128]; + snprintf(str, 128, "Fix '%s' is not of style external!", id); + lmp->error->all(FLERR,str); + } + + FixExternal * fext = (FixExternal*) fix; + fext->set_callback(callback, caller); + } + END_CAPTURE +} + +/* set global energy contribution from fix external */ +void lammps_fix_external_set_energy_global(void *handle, char *id, + double energy) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int ifix = lmp->modify->find_fix(id); + if (ifix < 0) + lmp->error->all(FLERR,fmt::format("Can not find fix with ID '{}'!", id)); + + Fix *fix = lmp->modify->fix[ifix]; + + if (strcmp("external",fix->style) != 0) + lmp->error->all(FLERR,fmt::format("Fix '{}' is not of style external!", id)); + + FixExternal * fext = (FixExternal*) fix; + fext->set_energy_global(energy); + } + END_CAPTURE +} + +/* set global virial contribution from fix external */ +void lammps_fix_external_set_virial_global(void *handle, char *id, + double *virial) +{ + LAMMPS *lmp = (LAMMPS *) handle; + + BEGIN_CAPTURE + { + int ifix = lmp->modify->find_fix(id); + if (ifix < 0) + lmp->error->all(FLERR,fmt::format("Can not find fix with ID '{}'!", id)); + + Fix *fix = lmp->modify->fix[ifix]; + + if (strcmp("external",fix->style) != 0) + lmp->error->all(FLERR,fmt::format("Fix '{}' is not of style external!", id)); + + FixExternal * fext = (FixExternal*) fix; + fext->set_virial_global(virial); + } + END_CAPTURE +} + +/* ---------------------------------------------------------------------- */ + +/** Free memory buffer allocated by LAMMPS. + * +\verbatim embed:rst + +Some of the LAMMPS C library interface functions return data as pointer +to a buffer that has been allocated by LAMMPS or the library interface. +This function can be used to delete those in order to avoid memory +leaks. + +\endverbatim + * + * \param ptr pointer to data allocated by LAMMPS */ + +void lammps_free(void *ptr) +{ + free(ptr); +} + +/* ---------------------------------------------------------------------- */ + /** Check if LAMMPS is currently inside a run or minimization * * This function can be used from signal handlers or multi-threaded @@ -4699,8 +4757,8 @@ the failing MPI ranks to send messages. * \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param buffer string buffer to copy the error message to * \param buf_size size of the provided string buffer - * \return 1 when all ranks had the error, 2 on a single rank error. - */ + * \return 1 when all ranks had the error, 2 on a single rank error. */ + int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) { #ifdef LAMMPS_EXCEPTIONS LAMMPS *lmp = (LAMMPS *) handle; diff --git a/src/library.h b/src/library.h index 36b07a4fe5..a38ea2dc82 100644 --- a/src/library.h +++ b/src/library.h @@ -93,9 +93,9 @@ void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr); void *lammps_open_no_mpi(int argc, char **argv, void **ptr); void *lammps_open_fortran(int argc, char **argv, int f_comm); void lammps_close(void *handle); + void lammps_mpi_init(); void lammps_mpi_finalize(); -void lammps_free(void *ptr); /* ---------------------------------------------------------------------- * Library functions to process commands @@ -111,33 +111,28 @@ void lammps_commands_string(void *handle, const char *str); * Library functions to extract info from LAMMPS or set data in LAMMPS * ----------------------------------------------------------------------- */ -int lammps_version(void *handle); -void lammps_get_os_info(char *buffer, int buf_size); -void lammps_memory_usage(void *handle, double *meminfo); -int lammps_get_mpi_comm(void *handle); double lammps_get_natoms(void *handle); double lammps_get_thermo(void *handle, const char *keyword); -void lammps_extract_box(void *handle, double *boxlo, double *boxhi, - double *xy, double *yz, double *xz, - int *pflags, int *boxflag); -void lammps_reset_box(void *handle, double *boxlo, double *boxhi, - double xy, double yz, double xz); +void lammps_extract_box(void *handle, double *boxlo, double *boxhi, + double *xy, double *yz, double *xz, + int *pflags, int *boxflag); +void lammps_reset_box(void *handle, double *boxlo, double *boxhi, + double xy, double yz, double xz); -int lammps_extract_setting(void *handle, const char *keyword); -void *lammps_extract_global(void *handle, const char *name); -void *lammps_extract_atom(void *handle, const char *name); +void lammps_memory_usage(void *handle, double *meminfo); +int lammps_get_mpi_comm(void *handle); + +int lammps_extract_setting(void *handle, const char *keyword); +int lammps_extract_global_datatype(void *handle, const char *name); +void *lammps_extract_global(void *handle, const char *name); + +/* ---------------------------------------------------------------------- + * Library functions to read or modify per-atom data in LAMMPS + * ---------------------------------------------------------------------- */ -int lammps_extract_global_datatype(void *handle, const char *name); int lammps_extract_atom_datatype(void *handle, const char *name); - -#if !defined(LAMMPS_BIGBIG) -int lammps_create_atoms(void *handle, int n, int *id, int *type, - double *x, double *v, int *image, int bexpand); -#else -int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, - double *x, double *v, int64_t* image, int bexpand); -#endif +void *lammps_extract_atom(void *handle, const char *name); /* ---------------------------------------------------------------------- * Library functions to access data from computes, fixes, variables in LAMMPS @@ -152,34 +147,54 @@ int lammps_set_variable(void *, char *, char *); * Library functions for scatter/gather operations of data * ---------------------------------------------------------------------- */ +void lammps_gather_atoms(void *handle, char *name, int type, int count, void *data); +void lammps_gather_atoms_concat(void *handle, char *name, int type, int count, void *data); +void lammps_gather_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); +void lammps_scatter_atoms(void *handle, char *name, int type, int count, void *data); +void lammps_scatter_atoms_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); -void lammps_gather(void *, char *, int, int, void *); -void lammps_gather_concat(void *, char *, int, int, void *); -void lammps_gather_subset(void *, char *, int, int, int, int *, void *); -void lammps_scatter(void *, char *, int, int, void *); -void lammps_scatter_subset(void *, char *, int, int, int, int *, void *); +void lammps_gather(void *handle, char *name, int type, int count, void *data); +void lammps_gather_concat(void *handle, char *name, int type, int count, void *data); +void lammps_gather_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); +void lammps_scatter(void *handle, char *name, int type, int count, void *data); +void lammps_scatter_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data); +#if !defined(LAMMPS_BIGBIG) +int lammps_create_atoms(void *handle, int n, int *id, int *type, + double *x, double *v, int *image, int bexpand); +#else +int lammps_create_atoms(void *handle, int n, int64_t *id, int *type, + double *x, double *v, int64_t* image, int bexpand); +#endif -void lammps_gather_atoms(void *, char *, int, int, void *); -void lammps_gather_atoms_concat(void *, char *, int, int, void *); -void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *); -void lammps_scatter_atoms(void *, char *, int, int, void *); -void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *); +/* ---------------------------------------------------------------------- + * Library functions for accessing neighbor lists + * ---------------------------------------------------------------------- */ + +int lammps_find_pair_neighlist(void *handle, char *style, int exact, int nsub, int request); +int lammps_find_fix_neighlist(void *handle, char *id, int request); +int lammps_find_compute_neighlist(void *handle, char *id, int request); +int lammps_neighlist_num_elements(void *handle, int idx); +void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int *iatom, int *numneigh, int **neighbors); /* ---------------------------------------------------------------------- * Library functions for retrieving configuration information * ---------------------------------------------------------------------- */ +int lammps_version(void *handle); +void lammps_get_os_info(char *buffer, int buf_size); + int lammps_config_has_mpi_support(); -int lammps_config_has_package(const char *); -int lammps_config_package_count(); -int lammps_config_package_name(int, char *, int); int lammps_config_has_gzip_support(); int lammps_config_has_png_support(); int lammps_config_has_jpeg_support(); int lammps_config_has_ffmpeg_support(); int lammps_config_has_exceptions(); +int lammps_config_has_package(const char *); +int lammps_config_package_count(); +int lammps_config_package_name(int, char *, int); + int lammps_has_style(void *, const char *, const char *); int lammps_style_count(void *, const char *); int lammps_style_name(void *, const char *, int, char *, int); @@ -188,16 +203,6 @@ int lammps_has_id(void *, const char *, const char *); int lammps_id_count(void *, const char *); int lammps_id_name(void *, const char *, int, char *, int); -/* ---------------------------------------------------------------------- - * Library functions for accessing neighbor lists - * ---------------------------------------------------------------------- */ - -int lammps_find_pair_neighlist(void*, char *, int, int, int); -int lammps_find_fix_neighlist(void*, char *, int); -int lammps_find_compute_neighlist(void*, char *, int); -int lammps_neighlist_num_elements(void*, int); -void lammps_neighlist_element_neighbors(void *, int, int, int *, int *, int ** ); - /* ---------------------------------------------------------------------- * Utility functions * ---------------------------------------------------------------------- */ @@ -223,7 +228,9 @@ void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*); void lammps_fix_external_set_energy_global(void *, char *, double); void lammps_fix_external_set_virial_global(void *, char *, double *); -int lammps_is_running(void *handle); +void lammps_free(void *ptr); + +int lammps_is_running(void *handle); void lammps_force_timeout(void *handle); int lammps_has_error(void *handle); diff --git a/src/lmppython.cpp b/src/lmppython.cpp index 080a22cb60..209cfc1e31 100644 --- a/src/lmppython.cpp +++ b/src/lmppython.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/main.cpp b/src/main.cpp index d705db4e5b..582de6999c 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_eigen.cpp b/src/math_eigen.cpp index 0c4895f0ed..ab00e42ae0 100644 --- a/src/math_eigen.cpp +++ b/src/math_eigen.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/math_extra.cpp b/src/math_extra.cpp index a7a8a98a90..2116324494 100644 --- a/src/math_extra.cpp +++ b/src/math_extra.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -453,7 +453,7 @@ void inertia_line(double length, double theta, double mass, double *inertia) /* ---------------------------------------------------------------------- compute space-frame inertia tensor of a triangle v0,v1,v2 = 3 vertices of triangle - from http://en.wikipedia.org/wiki/Inertia_tensor_of_triangle + from https://en.wikipedia.org/wiki/List_of_moments_of_inertia inertia tensor = a/24 (v0^2 + v1^2 + v2^2 + (v0+v1+v2)^2) I - a Vt S V a = 2*area of tri = |(v1-v0) x (v2-v0)| I = 3x3 identity matrix diff --git a/src/math_special.cpp b/src/math_special.cpp index c8aa248910..5ec0fc3f61 100644 --- a/src/math_special.cpp +++ b/src/math_special.cpp @@ -43,7 +43,7 @@ using namespace LAMMPS_NS; * Joachim Wuttke, Forschungszentrum Jülich, 2013, package maintainer * * Website: - * http://apps.jcns.fz-juelich.de/libcerf + * https://jugit.fz-juelich.de/mlz/libcerf * * Revision history: * ../CHANGELOG diff --git a/src/memory.cpp b/src/memory.cpp index f0d8976ad1..ef2d9c57a4 100644 --- a/src/memory.cpp +++ b/src/memory.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min.cpp b/src/min.cpp index 7474025c1a..ac711d8900 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -16,7 +16,7 @@ improved CG and backtrack ls, added quadratic ls Sources: Numerical Recipes frprmn routine "Conjugate Gradient Method Without the Agonizing Pain" by - JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg + JR Shewchuk, https://www.cs.cmu.edu/~quake-papers/painless-conjugate-gradient.pdf ------------------------------------------------------------------------- */ #include "min.h" @@ -70,6 +70,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp) halfstepback_flag = 1; delaystep_start_flag = 1; max_vdotf_negatif = 2000; + alpha_final = 0.0; elist_global = elist_atom = nullptr; vlist_global = vlist_atom = cvlist_atom = nullptr; diff --git a/src/min_cg.cpp b/src/min_cg.cpp index 511b16cef8..ae2eff9313 100644 --- a/src/min_cg.cpp +++ b/src/min_cg.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_fire.cpp b/src/min_fire.cpp index b7225a1a5a..e77a64edcd 100644 --- a/src/min_fire.cpp +++ b/src/min_fire.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_fire_old.cpp b/src/min_fire_old.cpp index 6efd00a4b8..8c5e17dbdb 100644 --- a/src/min_fire_old.cpp +++ b/src/min_fire_old.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_hftn.cpp b/src/min_hftn.cpp index 54b1ee6361..beca1a839a 100644 --- a/src/min_hftn.cpp +++ b/src/min_hftn.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_linesearch.cpp b/src/min_linesearch.cpp index 4ae8873129..8856359bcb 100644 --- a/src/min_linesearch.cpp +++ b/src/min_linesearch.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -18,7 +18,7 @@ added forcezero ls Sources: Numerical Recipes frprmn routine "Conjugate Gradient Method Without the Agonizing Pain" by - JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg + JR Shewchuk, https://www.cs.cmu.edu/~quake-papers/painless-conjugate-gradient.pdf ------------------------------------------------------------------------- */ #include "min_linesearch.h" diff --git a/src/min_quickmin.cpp b/src/min_quickmin.cpp index 025e80b95d..c5707fff85 100644 --- a/src/min_quickmin.cpp +++ b/src/min_quickmin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/min_sd.cpp b/src/min_sd.cpp index 5868acbe48..47e8c750a6 100644 --- a/src/min_sd.cpp +++ b/src/min_sd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/minimize.cpp b/src/minimize.cpp index 451412ecc8..a909afdaa5 100644 --- a/src/minimize.cpp +++ b/src/minimize.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/modify.cpp b/src/modify.cpp index 476f7ea9ab..a88d6d54cc 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/molecule.cpp b/src/molecule.cpp index f4e1e4c098..52d34c52ce 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -55,9 +55,6 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : if (index >= narg) error->all(FLERR,"Illegal molecule command"); - if (domain->box_exist == 0) - error->all(FLERR,"Molecule command before simulation box is defined"); - int n = strlen(arg[0]) + 1; id = new char[n]; strcpy(id,arg[0]); @@ -728,7 +725,7 @@ void Molecule::types(char *line) } for (int i = 0; i < natoms; i++) - if (type[i] <= 0 || type[i] > atom->ntypes) + if ((type[i] <= 0) || (domain->box_exist && (type[i] > atom->ntypes))) error->all(FLERR,"Invalid atom type in molecule file"); for (int i = 0; i < natoms; i++) @@ -912,7 +909,7 @@ void Molecule::bonds(int flag, char *line) if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2)) error->one(FLERR,"Invalid atom ID in Bonds section of molecule file"); - if (itype <= 0 || itype > atom->nbondtypes) + if ((itype <= 0) || (domain->box_exist && (itype > atom->nbondtypes))) error->one(FLERR,"Invalid bond type in Bonds section of molecule file"); if (flag) { @@ -983,7 +980,7 @@ void Molecule::angles(int flag, char *line) (atom3 <= 0) || (atom3 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3)) error->one(FLERR,"Invalid atom ID in Angles section of molecule file"); - if (itype <= 0 || itype > atom->nangletypes) + if ((itype <= 0) || (domain->box_exist && (itype > atom->nangletypes))) error->one(FLERR,"Invalid angle type in Angles section of molecule file"); if (flag) { @@ -1071,9 +1068,8 @@ void Molecule::dihedrals(int flag, char *line) (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) error->one(FLERR, "Invalid atom ID in dihedrals section of molecule file"); - if (itype <= 0 || itype > atom->ndihedraltypes) - error->one(FLERR, - "Invalid dihedral type in dihedrals section of molecule file"); + if ((itype <= 0) || (domain->box_exist && (itype > atom->ndihedraltypes))) + error->one(FLERR,"Invalid dihedral type in Dihedrals section of molecule file"); if (flag) { m = atom2-1; @@ -1171,9 +1167,8 @@ void Molecule::impropers(int flag, char *line) (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) error->one(FLERR, "Invalid atom ID in impropers section of molecule file"); - if (itype <= 0 || itype > atom->nimpropertypes) - error->one(FLERR, - "Invalid improper type in impropers section of molecule file"); + if ((itype <= 0) || (domain->box_exist && (itype > atom->nimpropertypes))) + error->one(FLERR,"Invalid improper type in Impropers section of molecule file"); if (flag) { m = atom2-1; @@ -1476,6 +1471,11 @@ void Molecule::shakeatom_read(char *line) nwant = 5; break; + case 0: + values.next_int(); + nwant = 1; + break; + default: error->one(FLERR,"Invalid shake atom in molecule file"); } @@ -1542,6 +1542,11 @@ void Molecule::shaketype_read(char *line) nwant = 4; break; + case 0: + values.next_int(); + nwant = 1; + break; + default: error->one(FLERR,"Invalid shake type data in molecule file"); } diff --git a/src/my_page.cpp b/src/my_page.cpp index 2416c7e76b..3e29337ce5 100644 --- a/src/my_page.cpp +++ b/src/my_page.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/my_pool_chunk.cpp b/src/my_pool_chunk.cpp index a8364f8d89..4d0713991c 100644 --- a/src/my_pool_chunk.cpp +++ b/src/my_pool_chunk.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nbin.cpp b/src/nbin.cpp index 1fe011e9f2..8f9b1c9f1c 100644 --- a/src/nbin.cpp +++ b/src/nbin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nbin_standard.cpp b/src/nbin_standard.cpp index 9a28121384..f94e6d37d9 100644 --- a/src/nbin_standard.cpp +++ b/src/nbin_standard.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index 1ed21b49e6..cc1ecdd0bd 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index f4c7e7e0bf..0d4818fbe1 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 58737b815d..949e0387ea 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair.cpp b/src/npair.cpp index 698ff28067..0fa4136020 100644 --- a/src/npair.cpp +++ b/src/npair.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_copy.cpp b/src/npair_copy.cpp index 0a522c628d..dab7b3ac96 100644 --- a/src/npair_copy.cpp +++ b/src/npair_copy.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_bin.cpp b/src/npair_full_bin.cpp index d1eecb7832..8fc179bc6d 100644 --- a/src/npair_full_bin.cpp +++ b/src/npair_full_bin.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_bin_atomonly.cpp b/src/npair_full_bin_atomonly.cpp index 758fc7e42b..4e05c2c17a 100644 --- a/src/npair_full_bin_atomonly.cpp +++ b/src/npair_full_bin_atomonly.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_bin_ghost.cpp b/src/npair_full_bin_ghost.cpp index 6ea7e018dc..76ad8eba2e 100644 --- a/src/npair_full_bin_ghost.cpp +++ b/src/npair_full_bin_ghost.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_multi.cpp b/src/npair_full_multi.cpp index 316e61afbb..79a9c7cec3 100644 --- a/src/npair_full_multi.cpp +++ b/src/npair_full_multi.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_nsq.cpp b/src/npair_full_nsq.cpp index 9ce3885eaf..f21b512151 100644 --- a/src/npair_full_nsq.cpp +++ b/src/npair_full_nsq.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_full_nsq_ghost.cpp b/src/npair_full_nsq_ghost.cpp index 3b42b73ece..a52e21439b 100644 --- a/src/npair_full_nsq_ghost.cpp +++ b/src/npair_full_nsq_ghost.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_atomonly_newton.cpp b/src/npair_half_bin_atomonly_newton.cpp index a7fa3985ef..2dd0bd0b96 100644 --- a/src/npair_half_bin_atomonly_newton.cpp +++ b/src/npair_half_bin_atomonly_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newtoff.cpp b/src/npair_half_bin_newtoff.cpp index 4670d9c1d0..680a9c5c22 100644 --- a/src/npair_half_bin_newtoff.cpp +++ b/src/npair_half_bin_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newtoff_ghost.cpp b/src/npair_half_bin_newtoff_ghost.cpp index 003b083cb4..9a8c28ce11 100644 --- a/src/npair_half_bin_newtoff_ghost.cpp +++ b/src/npair_half_bin_newtoff_ghost.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newton.cpp b/src/npair_half_bin_newton.cpp index d8ced569ae..a59068fe48 100644 --- a/src/npair_half_bin_newton.cpp +++ b/src/npair_half_bin_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_bin_newton_tri.cpp b/src/npair_half_bin_newton_tri.cpp index 7745b99e39..18cc44576a 100644 --- a/src/npair_half_bin_newton_tri.cpp +++ b/src/npair_half_bin_newton_tri.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_newtoff.cpp b/src/npair_half_multi_newtoff.cpp index d9db19d5f6..3979e494a9 100644 --- a/src/npair_half_multi_newtoff.cpp +++ b/src/npair_half_multi_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_newton.cpp b/src/npair_half_multi_newton.cpp index 8d6adce3e1..7ea58d29ad 100644 --- a/src/npair_half_multi_newton.cpp +++ b/src/npair_half_multi_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_multi_newton_tri.cpp b/src/npair_half_multi_newton_tri.cpp index ac7372466d..a1095c3fe2 100644 --- a/src/npair_half_multi_newton_tri.cpp +++ b/src/npair_half_multi_newton_tri.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_nsq_newtoff.cpp b/src/npair_half_nsq_newtoff.cpp index f278ebe78b..0dc58bbc31 100644 --- a/src/npair_half_nsq_newtoff.cpp +++ b/src/npair_half_nsq_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_nsq_newtoff_ghost.cpp b/src/npair_half_nsq_newtoff_ghost.cpp index a8f907608b..52769edf6c 100644 --- a/src/npair_half_nsq_newtoff_ghost.cpp +++ b/src/npair_half_nsq_newtoff_ghost.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_nsq_newton.cpp b/src/npair_half_nsq_newton.cpp index 98a4fd8108..5c44b3fa6d 100644 --- a/src/npair_half_nsq_newton.cpp +++ b/src/npair_half_nsq_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_bin_newtoff.cpp b/src/npair_half_respa_bin_newtoff.cpp index 699ea015c3..b6cf3fd6d7 100644 --- a/src/npair_half_respa_bin_newtoff.cpp +++ b/src/npair_half_respa_bin_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_bin_newton.cpp b/src/npair_half_respa_bin_newton.cpp index b86e9acb98..4e162d1a3a 100644 --- a/src/npair_half_respa_bin_newton.cpp +++ b/src/npair_half_respa_bin_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_bin_newton_tri.cpp b/src/npair_half_respa_bin_newton_tri.cpp index a8cb061d36..d78d8a5630 100644 --- a/src/npair_half_respa_bin_newton_tri.cpp +++ b/src/npair_half_respa_bin_newton_tri.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_nsq_newtoff.cpp b/src/npair_half_respa_nsq_newtoff.cpp index e888ca5496..4bddcbdd42 100644 --- a/src/npair_half_respa_nsq_newtoff.cpp +++ b/src/npair_half_respa_nsq_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_respa_nsq_newton.cpp b/src/npair_half_respa_nsq_newton.cpp index bbb434b59c..cbc58d56de 100644 --- a/src/npair_half_respa_nsq_newton.cpp +++ b/src/npair_half_respa_nsq_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_bin_newtoff.cpp b/src/npair_half_size_bin_newtoff.cpp index b9e44675ac..2d406d533c 100644 --- a/src/npair_half_size_bin_newtoff.cpp +++ b/src/npair_half_size_bin_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_bin_newton.cpp b/src/npair_half_size_bin_newton.cpp index 93bcc25373..820b293414 100644 --- a/src/npair_half_size_bin_newton.cpp +++ b/src/npair_half_size_bin_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_bin_newton_tri.cpp b/src/npair_half_size_bin_newton_tri.cpp index 39068c02bc..ea878ef440 100644 --- a/src/npair_half_size_bin_newton_tri.cpp +++ b/src/npair_half_size_bin_newton_tri.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_nsq_newtoff.cpp b/src/npair_half_size_nsq_newtoff.cpp index 6f169d0b6c..38594ebcb1 100644 --- a/src/npair_half_size_nsq_newtoff.cpp +++ b/src/npair_half_size_nsq_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_half_size_nsq_newton.cpp b/src/npair_half_size_nsq_newton.cpp index d427c14809..9010ca9a86 100644 --- a/src/npair_half_size_nsq_newton.cpp +++ b/src/npair_half_size_nsq_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_halffull_newtoff.cpp b/src/npair_halffull_newtoff.cpp index 6ff5433e88..e2965b4a46 100644 --- a/src/npair_halffull_newtoff.cpp +++ b/src/npair_halffull_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_halffull_newton.cpp b/src/npair_halffull_newton.cpp index 0912cfe12f..99b5493f3e 100644 --- a/src/npair_halffull_newton.cpp +++ b/src/npair_halffull_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip.cpp b/src/npair_skip.cpp index 028041a947..45540ab2fa 100644 --- a/src/npair_skip.cpp +++ b/src/npair_skip.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_respa.cpp b/src/npair_skip_respa.cpp index 68436654b2..3479a5d8ce 100644 --- a/src/npair_skip_respa.cpp +++ b/src/npair_skip_respa.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_size.cpp b/src/npair_skip_size.cpp index 436d21f76f..d3810e6acc 100644 --- a/src/npair_skip_size.cpp +++ b/src/npair_skip_size.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_size_off2on.cpp b/src/npair_skip_size_off2on.cpp index cd674ff777..0d7630aaa9 100644 --- a/src/npair_skip_size_off2on.cpp +++ b/src/npair_skip_size_off2on.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/npair_skip_size_off2on_oneside.cpp b/src/npair_skip_size_off2on_oneside.cpp index 0540592cba..eab98de035 100644 --- a/src/npair_skip_size_off2on_oneside.cpp +++ b/src/npair_skip_size_off2on_oneside.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil.cpp b/src/nstencil.cpp index 861fcd537e..bcfc0d4d9b 100644 --- a/src/nstencil.cpp +++ b/src/nstencil.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_bin_2d.cpp b/src/nstencil_full_bin_2d.cpp index b18d990bba..73e48c6b2f 100644 --- a/src/nstencil_full_bin_2d.cpp +++ b/src/nstencil_full_bin_2d.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_bin_3d.cpp b/src/nstencil_full_bin_3d.cpp index 46ec073ddd..1af207c18a 100644 --- a/src/nstencil_full_bin_3d.cpp +++ b/src/nstencil_full_bin_3d.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_ghost_bin_2d.cpp b/src/nstencil_full_ghost_bin_2d.cpp index 5ac19569c5..9fb93e4b92 100644 --- a/src/nstencil_full_ghost_bin_2d.cpp +++ b/src/nstencil_full_ghost_bin_2d.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_ghost_bin_3d.cpp b/src/nstencil_full_ghost_bin_3d.cpp index 6ee56516dc..583b7c981a 100644 --- a/src/nstencil_full_ghost_bin_3d.cpp +++ b/src/nstencil_full_ghost_bin_3d.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_multi_2d.cpp b/src/nstencil_full_multi_2d.cpp index c69c53a761..b71ca5e55d 100644 --- a/src/nstencil_full_multi_2d.cpp +++ b/src/nstencil_full_multi_2d.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_full_multi_3d.cpp b/src/nstencil_full_multi_3d.cpp index df47c1e7e9..2c63476ae6 100644 --- a/src/nstencil_full_multi_3d.cpp +++ b/src/nstencil_full_multi_3d.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_2d_newtoff.cpp b/src/nstencil_half_bin_2d_newtoff.cpp index f3a6c5d08b..09c74d8b69 100644 --- a/src/nstencil_half_bin_2d_newtoff.cpp +++ b/src/nstencil_half_bin_2d_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_2d_newton.cpp b/src/nstencil_half_bin_2d_newton.cpp index 8fdc8f1aa9..f7bf4ffff6 100644 --- a/src/nstencil_half_bin_2d_newton.cpp +++ b/src/nstencil_half_bin_2d_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_2d_newton_tri.cpp b/src/nstencil_half_bin_2d_newton_tri.cpp index 30d064fb29..b335ec1b34 100644 --- a/src/nstencil_half_bin_2d_newton_tri.cpp +++ b/src/nstencil_half_bin_2d_newton_tri.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_3d_newtoff.cpp b/src/nstencil_half_bin_3d_newtoff.cpp index e44a93d47d..36b2a11c66 100644 --- a/src/nstencil_half_bin_3d_newtoff.cpp +++ b/src/nstencil_half_bin_3d_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_3d_newton.cpp b/src/nstencil_half_bin_3d_newton.cpp index 998ed28afe..d09affd83f 100644 --- a/src/nstencil_half_bin_3d_newton.cpp +++ b/src/nstencil_half_bin_3d_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_bin_3d_newton_tri.cpp b/src/nstencil_half_bin_3d_newton_tri.cpp index 2aae44ceaf..08c540e8b2 100644 --- a/src/nstencil_half_bin_3d_newton_tri.cpp +++ b/src/nstencil_half_bin_3d_newton_tri.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_ghost_bin_2d_newtoff.cpp b/src/nstencil_half_ghost_bin_2d_newtoff.cpp index 6f9a7585fe..0aa5202da8 100644 --- a/src/nstencil_half_ghost_bin_2d_newtoff.cpp +++ b/src/nstencil_half_ghost_bin_2d_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_ghost_bin_3d_newtoff.cpp b/src/nstencil_half_ghost_bin_3d_newtoff.cpp index 6492fe4a4e..95016108e4 100644 --- a/src/nstencil_half_ghost_bin_3d_newtoff.cpp +++ b/src/nstencil_half_ghost_bin_3d_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_2d_newtoff.cpp b/src/nstencil_half_multi_2d_newtoff.cpp index 63cd3fd524..9b6ea08862 100644 --- a/src/nstencil_half_multi_2d_newtoff.cpp +++ b/src/nstencil_half_multi_2d_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_2d_newton.cpp b/src/nstencil_half_multi_2d_newton.cpp index f6f6c488a5..21a082bca0 100644 --- a/src/nstencil_half_multi_2d_newton.cpp +++ b/src/nstencil_half_multi_2d_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_2d_newton_tri.cpp b/src/nstencil_half_multi_2d_newton_tri.cpp index b44ab36ea0..ad12a6934d 100644 --- a/src/nstencil_half_multi_2d_newton_tri.cpp +++ b/src/nstencil_half_multi_2d_newton_tri.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_3d_newtoff.cpp b/src/nstencil_half_multi_3d_newtoff.cpp index 5a83c4e002..533ba21c3a 100644 --- a/src/nstencil_half_multi_3d_newtoff.cpp +++ b/src/nstencil_half_multi_3d_newtoff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_3d_newton.cpp b/src/nstencil_half_multi_3d_newton.cpp index 5b0c7f9f63..2ac1bb0b4d 100644 --- a/src/nstencil_half_multi_3d_newton.cpp +++ b/src/nstencil_half_multi_3d_newton.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/nstencil_half_multi_3d_newton_tri.cpp b/src/nstencil_half_multi_3d_newton_tri.cpp index b25a0d0bdb..8f4c3005bf 100644 --- a/src/nstencil_half_multi_3d_newton_tri.cpp +++ b/src/nstencil_half_multi_3d_newton_tri.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo.cpp b/src/ntopo.cpp index d4163b0140..a4f8db7517 100644 --- a/src/ntopo.cpp +++ b/src/ntopo.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_angle_all.cpp b/src/ntopo_angle_all.cpp index 21ac894d92..b32d530a4c 100644 --- a/src/ntopo_angle_all.cpp +++ b/src/ntopo_angle_all.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_angle_partial.cpp b/src/ntopo_angle_partial.cpp index 583339ed11..e793e0ee1d 100644 --- a/src/ntopo_angle_partial.cpp +++ b/src/ntopo_angle_partial.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_angle_template.cpp b/src/ntopo_angle_template.cpp index 17e17ca462..d958f575b6 100644 --- a/src/ntopo_angle_template.cpp +++ b/src/ntopo_angle_template.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_bond_all.cpp b/src/ntopo_bond_all.cpp index 20ec5aa290..2ae9d35e59 100644 --- a/src/ntopo_bond_all.cpp +++ b/src/ntopo_bond_all.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_bond_partial.cpp b/src/ntopo_bond_partial.cpp index 9b5914b2c8..2339db3afd 100644 --- a/src/ntopo_bond_partial.cpp +++ b/src/ntopo_bond_partial.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_bond_template.cpp b/src/ntopo_bond_template.cpp index 88a31460d9..4a8ed6e069 100644 --- a/src/ntopo_bond_template.cpp +++ b/src/ntopo_bond_template.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_dihedral_all.cpp b/src/ntopo_dihedral_all.cpp index bcfe8ce712..5cecad4f78 100644 --- a/src/ntopo_dihedral_all.cpp +++ b/src/ntopo_dihedral_all.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_dihedral_partial.cpp b/src/ntopo_dihedral_partial.cpp index 31a78c5c48..9c7e1e0205 100644 --- a/src/ntopo_dihedral_partial.cpp +++ b/src/ntopo_dihedral_partial.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_dihedral_template.cpp b/src/ntopo_dihedral_template.cpp index 0d2a9451e0..c30a3183b5 100644 --- a/src/ntopo_dihedral_template.cpp +++ b/src/ntopo_dihedral_template.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_improper_all.cpp b/src/ntopo_improper_all.cpp index 53f229a86a..c36b02a300 100644 --- a/src/ntopo_improper_all.cpp +++ b/src/ntopo_improper_all.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_improper_partial.cpp b/src/ntopo_improper_partial.cpp index 8fc619c9e4..7ff6cc864f 100644 --- a/src/ntopo_improper_partial.cpp +++ b/src/ntopo_improper_partial.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/ntopo_improper_template.cpp b/src/ntopo_improper_template.cpp index bd19d5877c..43d8d2be38 100644 --- a/src/ntopo_improper_template.cpp +++ b/src/ntopo_improper_template.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Templatel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/output.cpp b/src/output.cpp index 450bc46750..0e190f2e86 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair.cpp b/src/pair.cpp index 60a5c0d8bf..1ff2322b48 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_beck.cpp b/src/pair_beck.cpp index 777c7e4c48..bfd39a56e5 100644 --- a/src/pair_beck.cpp +++ b/src/pair_beck.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_born.cpp b/src/pair_born.cpp index fee494fd9c..20b0798a43 100644 --- a/src/pair_born.cpp +++ b/src/pair_born.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_born_coul_dsf.cpp b/src/pair_born_coul_dsf.cpp index abe3d1e071..7c8961e34c 100644 --- a/src/pair_born_coul_dsf.cpp +++ b/src/pair_born_coul_dsf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_born_coul_wolf.cpp b/src/pair_born_coul_wolf.cpp index a873ec6c62..fc8e1221e9 100644 --- a/src/pair_born_coul_wolf.cpp +++ b/src/pair_born_coul_wolf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_buck.cpp b/src/pair_buck.cpp index 6de115a0e5..1954ae2891 100644 --- a/src/pair_buck.cpp +++ b/src/pair_buck.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp index 9cc90ebc81..0940a3232a 100644 --- a/src/pair_buck_coul_cut.cpp +++ b/src/pair_buck_coul_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index 5aa281190e..c50cc75c0c 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_debye.cpp b/src/pair_coul_debye.cpp index 31838fbee5..4b76c3844c 100644 --- a/src/pair_coul_debye.cpp +++ b/src/pair_coul_debye.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp index 94106405b0..889f2757aa 100644 --- a/src/pair_coul_dsf.cpp +++ b/src/pair_coul_dsf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp index 6fb7d63a86..7c4061d22d 100644 --- a/src/pair_coul_streitz.cpp +++ b/src/pair_coul_streitz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp index 994e74fc90..df22b5a67d 100644 --- a/src/pair_coul_wolf.cpp +++ b/src/pair_coul_wolf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_deprecated.cpp b/src/pair_deprecated.cpp index 046726892e..8b3a5a80fc 100644 --- a/src/pair_deprecated.cpp +++ b/src/pair_deprecated.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_dpd.cpp b/src/pair_dpd.cpp index d92f4b7cca..e0a1510fc0 100644 --- a/src/pair_dpd.cpp +++ b/src/pair_dpd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_dpd_tstat.cpp b/src/pair_dpd_tstat.cpp index 4b9c186dab..8499fb57aa 100644 --- a/src/pair_dpd_tstat.cpp +++ b/src/pair_dpd_tstat.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_gauss.cpp b/src/pair_gauss.cpp index 39c8caa732..380f2a1965 100644 --- a/src/pair_gauss.cpp +++ b/src/pair_gauss.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 7f7f795b80..8e69deb21a 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp index 8d352e9f2e..fc78a8aef7 100644 --- a/src/pair_hybrid_overlay.cpp +++ b/src/pair_hybrid_overlay.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp index 444538b253..b68d595098 100644 --- a/src/pair_lj96_cut.cpp +++ b/src/pair_lj96_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp index f5f8038bef..73e99d5ff8 100644 --- a/src/pair_lj_cubic.cpp +++ b/src/pair_lj_cubic.cpp @@ -1,7 +1,7 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut.cpp b/src/pair_lj_cut.cpp index f9b5a25523..cdd9167b65 100644 --- a/src/pair_lj_cut.cpp +++ b/src/pair_lj_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp index 38f4316d29..2b164ede1d 100644 --- a/src/pair_lj_cut_coul_cut.cpp +++ b/src/pair_lj_cut_coul_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_debye.cpp b/src/pair_lj_cut_coul_debye.cpp index ed09e98062..84832408cf 100644 --- a/src/pair_lj_cut_coul_debye.cpp +++ b/src/pair_lj_cut_coul_debye.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp index f2c48b2229..d1989ba020 100644 --- a/src/pair_lj_cut_coul_dsf.cpp +++ b/src/pair_lj_cut_coul_dsf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_cut_coul_wolf.cpp b/src/pair_lj_cut_coul_wolf.cpp index e6b00b9a56..540cb5c959 100644 --- a/src/pair_lj_cut_coul_wolf.cpp +++ b/src/pair_lj_cut_coul_wolf.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_expand.cpp b/src/pair_lj_expand.cpp index c68c2298e5..6cb13f7390 100644 --- a/src/pair_lj_expand.cpp +++ b/src/pair_lj_expand.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_gromacs.cpp b/src/pair_lj_gromacs.cpp index 05f30bcdd5..09d6f57dcf 100644 --- a/src/pair_lj_gromacs.cpp +++ b/src/pair_lj_gromacs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_gromacs_coul_gromacs.cpp b/src/pair_lj_gromacs_coul_gromacs.cpp index 481e657236..30dc5b67fd 100644 --- a/src/pair_lj_gromacs_coul_gromacs.cpp +++ b/src/pair_lj_gromacs_coul_gromacs.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_smooth.cpp b/src/pair_lj_smooth.cpp index 7afc667358..b6d4526f77 100644 --- a/src/pair_lj_smooth.cpp +++ b/src/pair_lj_smooth.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_lj_smooth_linear.cpp b/src/pair_lj_smooth_linear.cpp index 78a538f131..2b494b14e7 100644 --- a/src/pair_lj_smooth_linear.cpp +++ b/src/pair_lj_smooth_linear.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp index 5030ffc2af..043ad3aeaa 100644 --- a/src/pair_mie_cut.cpp +++ b/src/pair_mie_cut.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_morse.cpp b/src/pair_morse.cpp index b55fc7a858..3ec3db1e2b 100644 --- a/src/pair_morse.cpp +++ b/src/pair_morse.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_soft.cpp b/src/pair_soft.cpp index b6a3151987..0118d60494 100644 --- a/src/pair_soft.cpp +++ b/src/pair_soft.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_table.cpp b/src/pair_table.cpp index f7933f5d9a..124e9139ec 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_ufm.cpp b/src/pair_ufm.cpp index e1e378155a..45dcf3fbe2 100644 --- a/src/pair_ufm.cpp +++ b/src/pair_ufm.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp index 6118e5f36b..a24b7faecb 100644 --- a/src/pair_yukawa.cpp +++ b/src/pair_yukawa.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_zbl.cpp b/src/pair_zbl.cpp index 7b028de65a..6dff702d2c 100644 --- a/src/pair_zbl.cpp +++ b/src/pair_zbl.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp index a45fef67a5..a4e8eeb76a 100644 --- a/src/pair_zero.cpp +++ b/src/pair_zero.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/potential_file_reader.cpp b/src/potential_file_reader.cpp index 6b41a35f0a..d41902c10d 100644 --- a/src/potential_file_reader.cpp +++ b/src/potential_file_reader.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/procmap.cpp b/src/procmap.cpp index b85b0abd01..b8e6e02ed5 100644 --- a/src/procmap.cpp +++ b/src/procmap.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/random_mars.cpp b/src/random_mars.cpp index 3f5bd7a62f..621d7d3008 100644 --- a/src/random_mars.cpp +++ b/src/random_mars.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/random_park.cpp b/src/random_park.cpp index e12e8a3a10..551e4cd6ca 100644 --- a/src/random_park.cpp +++ b/src/random_park.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/rcb.cpp b/src/rcb.cpp index 1d31918742..6f123656a3 100644 --- a/src/rcb.cpp +++ b/src/rcb.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/read_data.cpp b/src/read_data.cpp index 06113baf77..e8eb90dcb1 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -796,10 +796,12 @@ void ReadData::command(int narg, char **arg) for (int i = 0; i < nlocal; i++) { imol = molindex[i]; iatom = molatom[i]; - nbonds += onemols[imol]->num_bond[iatom]; - nangles += onemols[imol]->num_angle[iatom]; - ndihedrals += onemols[imol]->num_dihedral[iatom]; - nimpropers += onemols[imol]->num_improper[iatom]; + if (imol >=0) { + nbonds += onemols[imol]->num_bond[iatom]; + nangles += onemols[imol]->num_angle[iatom]; + ndihedrals += onemols[imol]->num_dihedral[iatom]; + nimpropers += onemols[imol]->num_improper[iatom]; + } } MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world); @@ -917,6 +919,17 @@ void ReadData::header(int firstpass) int n; char *ptr; + // initialize type counts by the "extra" numbers so they get counted + // in case the corresponding "types" line is missing and thus the extra + // value will not be processed. + if (addflag == NONE) { + atom->ntypes = extra_atom_types; + atom->nbondtypes = extra_bond_types; + atom->nangletypes = extra_angle_types; + atom->ndihedraltypes = extra_dihedral_types; + atom->nimpropertypes = extra_improper_types; + } + // customize for new sections const char *section_keywords[NSECTIONS] = diff --git a/src/read_dump.cpp b/src/read_dump.cpp index 8ea965b8e1..925760da6a 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -231,6 +231,10 @@ void ReadDump::setup_reader(int narg, char **arg) readers = new Reader*[nreader]; nsnapatoms = new bigint[nreader]; + for (int i=0; i < nreader; ++i) { + readers[i] = nullptr; + nsnapatoms[i] = 0; + } // create Nreader reader classes per reader // match readerstyle to options in style_reader.h diff --git a/src/read_restart.cpp b/src/read_restart.cpp index de1a089ebe..9e8fbce91c 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -472,19 +472,33 @@ void ReadRestart::command(int narg, char **arg) if (natoms != atom->natoms) error->all(FLERR,"Did not assign all restart atoms correctly"); - if (me == 0) { - if (atom->nbonds) { - utils::logmesg(lmp,fmt::format(" {} bonds\n",atom->nbonds)); - } - if (atom->nangles) { - utils::logmesg(lmp,fmt::format(" {} angles\n",atom->nangles)); - } - if (atom->ndihedrals) { - utils::logmesg(lmp,fmt::format(" {} dihedrals\n",atom->ndihedrals)); - } - if (atom->nimpropers) { - utils::logmesg(lmp,fmt::format(" {} impropers\n",atom->nimpropers)); - } + if ((atom->molecular == Atom::TEMPLATE) && (me == 0)) { + std::string mesg; + + if (atom->nbonds) + mesg += fmt::format(" {} template bonds\n",atom->nbonds); + if (atom->nangles) + mesg += fmt::format(" {} template angles\n",atom->nangles); + if (atom->ndihedrals) + mesg += fmt::format(" {} template dihedrals\n",atom->ndihedrals); + if (atom->nimpropers) + mesg += fmt::format(" {} template impropers\n",atom->nimpropers); + + utils::logmesg(lmp,mesg); + } + + if ((atom->molecular == Atom::MOLECULAR) && (me == 0)) { + std::string mesg; + if (atom->nbonds) + mesg += fmt::format(" {} bonds\n",atom->nbonds); + if (atom->nangles) + mesg += fmt::format(" {} angles\n",atom->nangles); + if (atom->ndihedrals) + mesg += fmt::format(" {} dihedrals\n",atom->ndihedrals); + if (atom->nimpropers) + mesg += fmt::format(" {} impropers\n",atom->nimpropers); + + utils::logmesg(lmp,mesg); } // check that atom IDs are valid diff --git a/src/reader.cpp b/src/reader.cpp index 218fd75dfa..a4bc8d816f 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reader_native.cpp b/src/reader_native.cpp index 93a62e6cbf..9fe57198fd 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index 82fe756c2e..6a51849a5e 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region.cpp b/src/region.cpp index c7c2627885..cd0464e10e 100644 --- a/src/region.cpp +++ b/src/region.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_block.cpp b/src/region_block.cpp index 2204f2e6a4..385fcdd90a 100644 --- a/src/region_block.cpp +++ b/src/region_block.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_cone.cpp b/src/region_cone.cpp index d669008e93..72d315c16e 100644 --- a/src/region_cone.cpp +++ b/src/region_cone.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp index 2d40052e06..306026cd7e 100644 --- a/src/region_cylinder.cpp +++ b/src/region_cylinder.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_deprecated.cpp b/src/region_deprecated.cpp index 137c167ab9..93b89f0849 100644 --- a/src/region_deprecated.cpp +++ b/src/region_deprecated.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp index 35c6c502ab..beb8bb42b1 100644 --- a/src/region_intersect.cpp +++ b/src/region_intersect.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_plane.cpp b/src/region_plane.cpp index 4895c1f081..af74a51572 100644 --- a/src/region_plane.cpp +++ b/src/region_plane.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_prism.cpp b/src/region_prism.cpp index af270cc47f..3ee45a4255 100644 --- a/src/region_prism.cpp +++ b/src/region_prism.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp index 5282095c87..34773d25fb 100644 --- a/src/region_sphere.cpp +++ b/src/region_sphere.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/region_union.cpp b/src/region_union.cpp index 3ee0765f0b..c4d38413db 100644 --- a/src/region_union.cpp +++ b/src/region_union.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/replicate.cpp b/src/replicate.cpp index b555a442bd..7a8b5d28c2 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -43,6 +43,9 @@ void Replicate::command(int narg, char **arg) error->all(FLERR,"Replicate command before simulation box is defined"); if (narg < 3 || narg > 4) error->all(FLERR,"Illegal replicate command"); + if (atom->molecular == Atom::TEMPLATE) + error->all(FLERR,"Cannot use replicate command with atom style template"); + int me = comm->me; int nprocs = comm->nprocs; diff --git a/src/rerun.cpp b/src/rerun.cpp index 00cd1d4080..648874420a 100644 --- a/src/rerun.cpp +++ b/src/rerun.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reset_atom_ids.cpp b/src/reset_atom_ids.cpp index 55513a1109..7298103b80 100644 --- a/src/reset_atom_ids.cpp +++ b/src/reset_atom_ids.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/reset_mol_ids.cpp b/src/reset_mol_ids.cpp index 970ac6beb4..aed26b4568 100644 --- a/src/reset_mol_ids.cpp +++ b/src/reset_mol_ids.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/respa.cpp b/src/respa.cpp index ecc6cc58f3..dcabcb11ef 100644 --- a/src/respa.cpp +++ b/src/respa.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/run.cpp b/src/run.cpp index 2e55fba439..29e42fa6bf 100644 --- a/src/run.cpp +++ b/src/run.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/set.cpp b/src/set.cpp index 253e9118d3..6763ffa633 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/special.cpp b/src/special.cpp index 9661fa5ad8..d263112756 100644 --- a/src/special.cpp +++ b/src/special.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/table_file_reader.cpp b/src/table_file_reader.cpp index 9006b44af9..69f382f1e5 100644 --- a/src/table_file_reader.cpp +++ b/src/table_file_reader.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp index a1892edfad..23ef4a5568 100644 --- a/src/text_file_reader.cpp +++ b/src/text_file_reader.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/thermo.cpp b/src/thermo.cpp index 485974cc81..9197f88084 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/timer.cpp b/src/timer.cpp index 9bd1778b54..9c8cf5db8c 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp index 725f6f1b61..b254933531 100644 --- a/src/tokenizer.cpp +++ b/src/tokenizer.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/universe.cpp b/src/universe.cpp index 38d2d48990..4abaa5fa1c 100644 --- a/src/universe.cpp +++ b/src/universe.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/update.cpp b/src/update.cpp index 41a0910556..eebebb91be 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -124,7 +124,7 @@ void Update::init() void Update::set_units(const char *style) { // physical constants from: - // http://physics.nist.gov/cuu/Constants/Table/allascii.txt + // https://physics.nist.gov/cuu/Constants/Table/allascii.txt // using thermochemical calorie = 4.184 J double dt_old = dt; diff --git a/src/utils.cpp b/src/utils.cpp index b0928fd18a..5ae76ed00d 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -772,6 +772,22 @@ std::string utils::path_basename(const std::string &path) { return path.substr(start); } +/* ---------------------------------------------------------------------- + Return only the leading part of a path, return just the directory +------------------------------------------------------------------------- */ + +std::string utils::path_dirname(const std::string &path) { +#if defined(_WIN32) + size_t start = path.find_last_of("/\\"); +#else + size_t start = path.find_last_of("/"); +#endif + + if (start == std::string::npos) return "."; + + return path.substr(0,start); +} + /* ---------------------------------------------------------------------- join two paths ------------------------------------------------------------------------- */ diff --git a/src/utils.h b/src/utils.h index 7515f1f21b..52f7933caf 100644 --- a/src/utils.h +++ b/src/utils.h @@ -291,6 +291,13 @@ namespace LAMMPS_NS { std::string path_basename(const std::string &path); + /** Return the directory part of a path. Return "." if empty + * + * \param path file path + * \return directory name */ + + std::string path_dirname(const std::string &path); + /** Join two pathname segments * * This uses the forward slash '/' character unless LAMMPS is compiled diff --git a/src/variable.cpp b/src/variable.cpp index 54c55fe11f..c339700787 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/velocity.cpp b/src/velocity.cpp index 7057d68bce..1599dff1b4 100644 --- a/src/velocity.cpp +++ b/src/velocity.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/verlet.cpp b/src/verlet.cpp index a7b9ba4c22..3d20a771f4 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/version.h b/src/version.h index ac8a6a9d6a..15b8cee028 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "9 Oct 2020" +#define LAMMPS_VERSION "29 Oct 2020" diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp index f6d1af9e01..f84e1a2e33 100644 --- a/src/write_coeff.cpp +++ b/src/write_coeff.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_data.cpp b/src/write_data.cpp index 6b4c5ef209..6d10359e8b 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -233,7 +233,7 @@ void WriteData::header() fmt::print(fp,"{} atoms\n{} atom types\n",atom->natoms,atom->ntypes); - // do not write molecular topology info for atom_style template + // only write out number of types for atom style template if (atom->molecular == Atom::MOLECULAR) { if (atom->nbonds || atom->nbondtypes) @@ -250,6 +250,13 @@ void WriteData::header() nimpropers,atom->nimpropertypes); } + if (atom->molecular == Atom::TEMPLATE) { + if (atom->nbondtypes) fmt::print(fp,"{} bond types\n",atom->nbondtypes); + if (atom->nangletypes) fmt::print(fp,"{} angle types\n",atom->nangletypes); + if (atom->ndihedraltypes) fmt::print(fp,"{} dihedral types\n",atom->ndihedraltypes); + if (atom->nimpropertypes) fmt::print(fp,"{} improper types\n",atom->nimpropertypes); + } + // bonus info if (atom->ellipsoid_flag) fmt::print(fp,"{} ellipsoids\n",atom->nellipsoids); diff --git a/src/write_dump.cpp b/src/write_dump.cpp index fd359ec2ba..eed7dd36fa 100644 --- a/src/write_dump.cpp +++ b/src/write_dump.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/src/write_restart.cpp b/src/write_restart.cpp index 6f2b393603..afe1d2d528 100644 --- a/src/write_restart.cpp +++ b/src/write_restart.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/tools/README b/tools/README index e98e552b61..9be8877b96 100644 --- a/tools/README +++ b/tools/README @@ -46,6 +46,7 @@ replica tool to reorder LAMMPS replica trajectories according to singularity Singularity container descriptions suitable for LAMMPS development smd convert Smooth Mach Dynamics triangles to VTK spin perform a cubic polynomial interpolation of a GNEB MEP +swig Interface file and demo scripts for SWIG wrappers for the LAMMPS C library interface valgrind suppression files for use with valgrind's memcheck tool vim add-ons to VIM editor for editing LAMMPS input scripts xmgrace a collection of scripts to generate xmgrace plots diff --git a/tools/binary2txt.cpp b/tools/binary2txt.cpp index fcfb4729fd..1423fc6c24 100644 --- a/tools/binary2txt.cpp +++ b/tools/binary2txt.cpp @@ -1,6 +1,6 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/tools/eff/restart2data-pEFF.cpp b/tools/eff/restart2data-pEFF.cpp index b5106add2e..fb0b851838 100644 --- a/tools/eff/restart2data-pEFF.cpp +++ b/tools/eff/restart2data-pEFF.cpp @@ -1,6 +1,6 @@ /* ----------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - www.cs.sandia.gov/~sjplimp/lammps.html + https://lammps.sandia.gov/ Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/tools/lammps-shell/Makefile b/tools/lammps-shell/Makefile index 434fc471aa..c241166659 100644 --- a/tools/lammps-shell/Makefile +++ b/tools/lammps-shell/Makefile @@ -1,8 +1,11 @@ SHELL=/bin/sh -CXX=g++ -CXXFLAGS=-O -g -Wall -I../../src -DLAMMPS_LIB_NO_MPI -LDFLAGS= -L../../src -llammps -lreadline +CXX=g++ -std=c++11 +#CXX=g++ +CXXFLAGS=-O -g -Wall -I../../src $(shell pkg-config --cflags readline) +#CXXFLAGS=-O -g -Wall -I../../src +LDFLAGS= -L../../src -Wl,-rpath,../../src -llammps $(shell pkg-config --libs readline) +#LDFLAGS= -L../../src -llammps -lreadline lammps-shell: lammps-shell.o $(CXX) -o $@ $^ $(LDFLAGS) @@ -11,4 +14,4 @@ lammps-shell.o: lammps-shell.cpp $(CXX) -c $(CXXFLAGS) -o $@ $< clean: - @rm -f lammps-shell lammps-shell.o core *~ .lammps-history + @rm -f lammps-shell lammps-shell.o core *~ .lammps-history log.lammps log.cite diff --git a/tools/lammps-shell/README b/tools/lammps-shell/README index bacb28ae56..d5d050c417 100644 --- a/tools/lammps-shell/README +++ b/tools/lammps-shell/README @@ -1,7 +1,7 @@ The LAMMPS Shell. An enhanced LAMMPS executable for interactive sessions. Overview -======== +^^^^^^^^ This is a program that functions very similar to the regular LAMMPS executable but has several modifications and additions that make it @@ -27,7 +27,7 @@ These enhancements makes the LAMMPS shell an attractive choice for interactive LAMMPS sessions in graphical user interfaces. TAB-expansion -============= +^^^^^^^^^^^^^ When writing commands interactively at the shell prompt, you can hit the TAB key at any time to try and complete the text. This completion @@ -48,10 +48,11 @@ available in that executable. to known compute/fix IDs and variable names. Variable name expansion is also available for the ${name} variable syntax. -- In all other cases, expansion will be performed on filenames. +- In all other cases TAB expansion will complete to names of files + and directories. Command line editing and history -================================ +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ When typing commands, command line editing similar to what BASH provides is available. Thus it is possible to move around the @@ -79,7 +80,7 @@ readline, please see the available documentation at: http://www.gnu.org/s/readline/#Documentation Additional commands -=================== +^^^^^^^^^^^^^^^^^^^ The followind commands are added to the LAMMPS shell on top of the regular LAMMPS commands: @@ -87,14 +88,24 @@ regular LAMMPS commands: - help (or ?) print a brief help message - history display the current command history list - clear_history wipe out the current command history list +- save_history + write commands from the history to file. + The range is given as -, where and + may be empty. Example: save_history 100- in.recent +- source read commands from file (same as "include") - pwd print current working directory - cd change current working directory (same as pwd if no directory) - mem print current and maximum memory usage - | execute as a shell command and return to the command prompt - exit exit the LAMMPS shell cleanly (unlike the "quit" command) +Please note that some known shell operations are implemented in the +LAMMPS "shell" command in a platform neutral fashion, while using +the '\|' character will always pass the following text to the +operating system's shell command. + Compilation -=========== +^^^^^^^^^^^ Compilation of the LAMMPS shell can be enabled by setting the CMake variable BUILD_LAMMPS_SHELL to "on" or using the makefile in the @@ -104,7 +115,61 @@ customization depending on the features and settings used for compiling LAMMPS. Limitations -=========== +^^^^^^^^^^^ The LAMMPS shell was not designed for use with MPI parallelization via "mpirun" or "mpiexec" or "srun". + +Readline customization +^^^^^^^^^^^^^^^^^^^^^^ + +The behavior of the readline functionality can be customized in the +"${HOME}/.inputrc" file. This can be used to alter the default +settings or change the key-bindings. The LAMMPS Shell sets the +application name "lammps-shell", so customizations can be either +global or specific for the LAMMPS shell by bracketing them between +"$if lammps-shell" and "$endif" like in the following example: + + $if lammps-shell + # disable "beep" or "screen flash" + set bell-style none + # bind the "Insert" key to toggle overwrite mode + "\e[2~": overwrite-mode + $endif + +More details about this are in the readline documentation https://tiswww.cwru.edu/php/chet/readline/rluserman.html#SEC9 + + +LAMMPS Shell tips and tricks +^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Enable tilde expansion +"""""""""""""""""""""" + +Adding "set expand-tilde on" to "${HOME}/.inputrc" is recommended as +this will change the filename expansion behavior to replace any text +starting with "~" by the full path to the corresponding user's home +directory. While the expansion of filenames **will** happen on all +arguments where the context is not known (e.g. "~/compile/lamm" +will expand to "~/compile/lammps/"), it will not replace the tilde by +default. But since LAMMPS does not do tilde expansion itself (unlike a +shell), this will result in errors. Instead the tilde-expression should +be expanded into a valid path, where the plain "~/" stands for the +current user's home directory and "~someuser/" stands for +"/home/someuser" or whatever the full path to that user's home directory +is. + +File extension association +"""""""""""""""""""""""""" + +The LAMMPS shell (unlike the regular LAMMPS executable) does not +exit when an input file is passed on the command line, which can be +either with the "-in" or "-i" flag (the behavior is like for +"python -i ") or as the first argument without a flag. +Thus the LAMMPS shell is suitable for associating it with input files +based on their filename extension (e.g. ".lmp"). Since "lammps-shell" +is a console application, you have to run it inside a terminal program. + +A "lammps-shell.desktop" and suitable icon files are provided, so that +it can be integrated into compatible desktop environments. + diff --git a/tools/lammps-shell/icons/hicolor/128x128/apps/lammps.png b/tools/lammps-shell/icons/hicolor/128x128/apps/lammps.png new file mode 100644 index 0000000000..bfbeb47978 Binary files /dev/null and b/tools/lammps-shell/icons/hicolor/128x128/apps/lammps.png differ diff --git a/tools/lammps-shell/icons/hicolor/16x16/apps/lammps.png b/tools/lammps-shell/icons/hicolor/16x16/apps/lammps.png new file mode 100644 index 0000000000..b48ea6d6a9 Binary files /dev/null and b/tools/lammps-shell/icons/hicolor/16x16/apps/lammps.png differ diff --git a/tools/lammps-shell/icons/hicolor/22x22/apps/lammps.png b/tools/lammps-shell/icons/hicolor/22x22/apps/lammps.png new file mode 100644 index 0000000000..5f15c747d1 Binary files /dev/null and b/tools/lammps-shell/icons/hicolor/22x22/apps/lammps.png differ diff --git a/tools/lammps-shell/icons/hicolor/32x32/apps/lammps.png b/tools/lammps-shell/icons/hicolor/32x32/apps/lammps.png new file mode 100644 index 0000000000..4609d8a411 Binary files /dev/null and b/tools/lammps-shell/icons/hicolor/32x32/apps/lammps.png differ diff --git a/tools/lammps-shell/icons/hicolor/48x48/apps/lammps.png b/tools/lammps-shell/icons/hicolor/48x48/apps/lammps.png new file mode 100644 index 0000000000..bf578d74da Binary files /dev/null and b/tools/lammps-shell/icons/hicolor/48x48/apps/lammps.png differ diff --git a/tools/lammps-shell/icons/hicolor/64x64/apps/lammps.png b/tools/lammps-shell/icons/hicolor/64x64/apps/lammps.png new file mode 100644 index 0000000000..47fb998982 Binary files /dev/null and b/tools/lammps-shell/icons/hicolor/64x64/apps/lammps.png differ diff --git a/tools/lammps-shell/icons/lammps.ico b/tools/lammps-shell/icons/lammps.ico new file mode 100644 index 0000000000..cce156bf79 Binary files /dev/null and b/tools/lammps-shell/icons/lammps.ico differ diff --git a/tools/lammps-shell/icons/lmpfile.ico b/tools/lammps-shell/icons/lmpfile.ico new file mode 100644 index 0000000000..7e1636584f Binary files /dev/null and b/tools/lammps-shell/icons/lmpfile.ico differ diff --git a/tools/lammps-shell/lammps-shell.cpp b/tools/lammps-shell/lammps-shell.cpp index 48ac8fe2a1..7ace6d6819 100644 --- a/tools/lammps-shell/lammps-shell.cpp +++ b/tools/lammps-shell/lammps-shell.cpp @@ -12,6 +12,7 @@ #include #include #include +#include #include #include #include @@ -24,22 +25,29 @@ #endif #include #include -#define isatty(x) _isatty(x) +#define chdir(x) _chdir(x) #define getcwd(buf, len) _getcwd(buf, len) +#define isatty(x) _isatty(x) #endif #if !defined(_WIN32) #include #endif +#if defined(_OPENMP) +#include +#endif + #include #include using namespace LAMMPS_NS; -const int buflen = 512; +char *omp_threads = nullptr; +const int buflen = 512; char buf[buflen]; void *lmp = nullptr; + enum { ATOM_STYLE, INTEGRATE_STYLE, @@ -145,6 +153,57 @@ static char *dupstring(const std::string &text) return copy; } +static int save_history(std::string range, std::string file) +{ + int from = history_base; + int to = from + history_length - 1; + + if (!range.empty()) { + std::size_t found = range.find_first_of("-"); + + if (found == std::string::npos) { // only a single number + int num = strtol(range.c_str(), NULL, 10); + if ((num >= from) && (num <= to)) { + from = to = num; + } else + return 1; + } else { // range of numbers + if (found > 0) { // get number before '-' + int num = strtol(range.substr(0, found).c_str(), NULL, 10); + if ((num >= from) && (num <= to)) { + from = num; + } else + return 1; + } + + if (range.size() > found + 1) { // get number after '-' + int num = strtol(range.substr(found + 1).c_str(), NULL, 10); + if ((num >= from) && (num <= to)) { + to = num; + } else + return 1; + } + } + std::ofstream out(file, std::ios::out | std::ios::trunc); + if (out.fail()) { + std::cerr << "'" << utils::getsyserror() << "' error when " + << "trying to open file '" << file << "' for writing.\n"; + return 0; + } + out << "# saved LAMMPS Shell history\n"; + for (int i = from; i <= to; ++i) { + HIST_ENTRY *item = history_get(i); + if (item == nullptr) { + out.close(); + return 1; + } + out << item->line << "\n"; + } + out.close(); + } + return 0; +} + template char *style_generator(const char *text, int state) { static int idx, num, len; @@ -229,7 +288,7 @@ static char *cmd_generator(const char *text, int state) len = strlen(text); do { - if ((len == 0) || (commands[idx].substr(0, len) == text)) + if ((idx < commands.size()) && ((len == 0) || (commands[idx].substr(0, len) == text))) return dupstring(commands[idx++]); else ++idx; @@ -464,23 +523,27 @@ static void init_commands() commands.push_back("pwd"); commands.push_back("cd"); commands.push_back("mem"); + commands.push_back("source"); commands.push_back("history"); commands.push_back("clear_history"); + commands.push_back("save_history"); // set name so there can be specific entries in ~/.inputrc rl_readline_name = "lammps-shell"; rl_basic_word_break_characters = " \t\n\"\\'`@><=;|&("; - // attempt completions only if we are connected to a tty, + // attempt completions only if we are connected to a tty or are running tests. // otherwise any tabs in redirected input will cause havoc. - if (isatty(fileno(stdin))) { + const char *test_mode = getenv("LAMMPS_SHELL_TESTING"); + if (test_mode) std::cout << "*TESTING* using LAMMPS Shell in test mode *TESTING*\n"; + if (isatty(fileno(stdin)) || test_mode) { rl_attempted_completion_function = cmd_completion; } else { rl_bind_key('\t', rl_insert); } - // read old history - read_history(".lammps_history"); + // read saved history, but not in test mode. + if (!test_mode) read_history(".lammps_history"); #if !defined(_WIN32) signal(SIGINT, ctrl_c_handler); @@ -498,7 +561,8 @@ static int help_cmd() "- Use the '!' character for bash-like history epansion. (Example: '!run)\n\n" "A history of the session will be written to the a file '.lammps_history'\n" "in the current working directory and - if present - this file will be\n" - "read at the beginning of the next session of the LAMMPS shell.\n\n"; + "read at the beginning of the next session of the LAMMPS shell.\n\n" + "Additional information is at https://packages.lammps.org/lammps-shell.html\n\n"; return 0; } @@ -553,6 +617,10 @@ static int shell_cmd(const std::string &cmd) } else if (words[0] == "exit") { free(text); return shell_end(); + } else if (words[0] == "source") { + lammps_file(lmp, words[1].c_str()); + free(text); + return 0; } else if ((words[0] == "pwd") || ((words[0] == "cd") && (words.size() == 1))) { if (getcwd(buf, buflen)) std::cout << buf << "\n"; free(text); @@ -565,7 +633,7 @@ static int shell_cmd(const std::string &cmd) return 0; } else if (words[0] == "mem") { double meminfo[3]; - lammps_memory_usage(lmp,meminfo); + lammps_memory_usage(lmp, meminfo); std::cout << "Memory usage. Current: " << meminfo[0] << " MByte, " << "Maximum : " << meminfo[2] << " MByte\n"; free(text); @@ -581,6 +649,20 @@ static int shell_cmd(const std::string &cmd) free(text); clear_history(); return 0; + } else if (words[0] == "save_history") { + free(text); + if (words.size() == 3) { + if (save_history(words[1], words[2]) != 0) { + int from = history_base; + int to = from + history_length - 1; + std::cerr << "Range error: min = " << from << " max = " << to << "\n"; + return 1; + } + } else { + std::cerr << "Usage: save_history \n"; + return 1; + } + return 0; } lammps_command(lmp, text); @@ -593,13 +675,60 @@ int main(int argc, char **argv) char *line; std::string trimmed; - lammps_get_os_info(buf,buflen); - std::cout << "LAMMPS Shell version 1.0 OS: " << buf; +#if defined(_WIN32) + // Special hack for Windows: if the current working directory is + // the "system folder" (because that is where cmd.exe lives) + // switch to the user's documents directory. Avoid buffer overflow + // and skip this step if the path is too long for our buffer. + if (getcwd(buf, buflen)) { + if ((strstr(buf, "System32") || strstr(buf, "system32"))) { + char *drive = getenv("HOMEDRIVE"); + char *path = getenv("HOMEPATH"); + buf[0] = '\0'; + int len = strlen("\\Documents"); + if (drive) len += strlen(drive); + if (path) len += strlen(path); + if (len < buflen) { + if (drive) strcat(buf, drive); + if (path) strcat(buf, path); + strcat(buf, "\\Documents"); + chdir(buf); + } + } + } +#endif + + lammps_get_os_info(buf, buflen); + std::cout << "LAMMPS Shell version 1.1 OS: " << buf; if (!lammps_config_has_exceptions()) std::cout << "WARNING: LAMMPS was compiled without exceptions\n" "WARNING: The shell will terminate on errors.\n"; +#if defined(_OPENMP) + int nthreads = omp_get_max_threads(); +#else + int nthreads = 1; +#endif + // avoid OMP_NUM_THREADS warning and change the default behavior + // to use the maximum number of threads available since this is + // not intended to be run with MPI. + omp_threads = dupstring(std::string("OMP_NUM_THREADS=" + std::to_string(nthreads))); + putenv(omp_threads); + + // handle the special case where the first argument is not a flag but a file + // this happens for example when using file type associations on Windows. + // in this case we save the pointer and remove it from argv. + // we also get the directory name and switch to that folder + std::string input_file; + if ((argc > 1) && (argv[1][0] != '-')) { + --argc; + input_file = utils::path_basename(argv[1]); + chdir(utils::path_dirname(input_file).c_str()); + for (int i = 1; i < argc; ++i) + argv[i] = argv[i + 1]; + } + lmp = lammps_open_no_mpi(argc, argv, nullptr); if (lmp == nullptr) return 1; @@ -607,9 +736,13 @@ int main(int argc, char **argv) init_commands(); // pre-load an input file that was provided on the command line - for (int i = 0; i < argc; ++i) { - if ((strcmp(argv[i], "-in") == 0) || (strcmp(argv[i], "-i") == 0)) { - lammps_file(lmp, argv[i + 1]); + if (!input_file.empty()) { + lammps_file(lmp, input_file.c_str()); + } else { + for (int i = 0; i < argc; ++i) { + if ((strcmp(argv[i], "-in") == 0) || (strcmp(argv[i], "-i") == 0)) { + lammps_file(lmp, argv[i + 1]); + } } } diff --git a/tools/lammps-shell/lammps-shell.desktop b/tools/lammps-shell/lammps-shell.desktop new file mode 100644 index 0000000000..67675c8f22 --- /dev/null +++ b/tools/lammps-shell/lammps-shell.desktop @@ -0,0 +1,10 @@ +[Desktop Entry] +Version=1.0 +Type=Application +Categories=Science;Engineering; +Exec=/bin/sh -c "echo -e -n \"\033]0;The LAMMPS Shell\007\"; LC_ALL=C lammps-shell %f" +Name=The LAMMPS Shell +Terminal=true +GenericName=MD Simulator +Keywords=MD Simulation;LAMMPS;Molecular Dynamics;N-Body +Icon=lammps diff --git a/tools/lammps-shell/lmpicons.rc b/tools/lammps-shell/lmpicons.rc new file mode 100644 index 0000000000..a9da9eea17 --- /dev/null +++ b/tools/lammps-shell/lmpicons.rc @@ -0,0 +1,2 @@ +id1 ICON icons/lammps.ico +id2 ICON icons/lmpfile.ico diff --git a/tools/mesont/dump2vtk.cpp b/tools/mesont/dump2vtk.cpp index 88ebdee161..854d4bd3bb 100644 --- a/tools/mesont/dump2vtk.cpp +++ b/tools/mesont/dump2vtk.cpp @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/tools/singularity/ubuntu16.04.def b/tools/singularity/ubuntu16.04.def index c34e03d809..35e4e26138 100644 --- a/tools/singularity/ubuntu16.04.def +++ b/tools/singularity/ubuntu16.04.def @@ -17,6 +17,21 @@ From: ubuntu:16.04 python3-setuptools python3-virtualenv \ enchant + # create missing readline pkgconfig file + cat > /usr/lib/x86_64-linux-gnu/pkgconfig/readline.pc <$CUSTOM_PROMPT_ENV < /usr/lib/x86_64-linux-gnu/pkgconfig/readline.pc <$CUSTOM_PROMPT_ENV < /usr/lib/x86_64-linux-gnu/pkgconfig/readline.pc <$CUSTOM_PROMPT_ENV < /usr/lib/x86_64-linux-gnu/pkgconfig/readline.pc <$CUSTOM_PROMPT_ENV < /usr/lib/x86_64-linux-gnu/pkgconfig/readline.pc <$CUSTOM_PROMPT_ENV < /usr/lib/x86_64-linux-gnu/pkgconfig/readline.pc <$CUSTOM_PROMPT_ENV < example.java < example.lua < example.pl < example.py < example.rb < example.tcl < example.tcllmp <input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("atom_style template twomols"); + lmp->input->one("newton on"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + EXPECT_NE(lmp->atom->avec, nullptr); + EXPECT_EQ(lmp->atom->natoms, 0); + EXPECT_EQ(lmp->atom->nlocal, 0); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_EQ(lmp->atom->nmax, 1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->nellipsoids, 0); + EXPECT_EQ(lmp->atom->nlines, 0); + EXPECT_EQ(lmp->atom->ntris, 0); + EXPECT_EQ(lmp->atom->nbodies, 0); + EXPECT_EQ(lmp->atom->nbonds, 0); + EXPECT_EQ(lmp->atom->nangles, 0); + EXPECT_EQ(lmp->atom->ndihedrals, 0); + EXPECT_EQ(lmp->atom->nimpropers, 0); + EXPECT_EQ(lmp->atom->ntypes, 0); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->ndihedraltypes, 0); + EXPECT_EQ(lmp->atom->nimpropertypes, 0); + EXPECT_EQ(lmp->atom->bond_per_atom, 0); + EXPECT_EQ(lmp->atom->angle_per_atom, 0); + EXPECT_EQ(lmp->atom->dihedral_per_atom, 0); + EXPECT_EQ(lmp->atom->improper_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_bond_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_angle_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_dihedral_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_improper_per_atom, 0); + + EXPECT_EQ(lmp->atom->sphere_flag, 0); + EXPECT_EQ(lmp->atom->ellipsoid_flag, 0); + EXPECT_EQ(lmp->atom->line_flag, 0); + EXPECT_EQ(lmp->atom->tri_flag, 0); + EXPECT_EQ(lmp->atom->body_flag, 0); + EXPECT_EQ(lmp->atom->peri_flag, 0); + EXPECT_EQ(lmp->atom->electron_flag, 0); + EXPECT_EQ(lmp->atom->wavepacket_flag, 0); + EXPECT_EQ(lmp->atom->sph_flag, 0); + EXPECT_EQ(lmp->atom->molecule_flag, 1); + EXPECT_EQ(lmp->atom->molindex_flag, 0); + EXPECT_EQ(lmp->atom->molatom_flag, 0); + EXPECT_EQ(lmp->atom->q_flag, 0); + EXPECT_EQ(lmp->atom->mu_flag, 0); + EXPECT_EQ(lmp->atom->rmass_flag, 0); + EXPECT_EQ(lmp->atom->radius_flag, 0); + EXPECT_EQ(lmp->atom->omega_flag, 0); + EXPECT_EQ(lmp->atom->torque_flag, 0); + EXPECT_EQ(lmp->atom->angmom_flag, 0); + EXPECT_EQ(lmp->atom->vfrac_flag, 0); + EXPECT_EQ(lmp->atom->spin_flag, 0); + EXPECT_EQ(lmp->atom->eradius_flag, 0); + EXPECT_EQ(lmp->atom->ervel_flag, 0); + EXPECT_EQ(lmp->atom->erforce_flag, 0); + EXPECT_EQ(lmp->atom->cs_flag, 0); + EXPECT_EQ(lmp->atom->csforce_flag, 0); + EXPECT_EQ(lmp->atom->vforce_flag, 0); + EXPECT_EQ(lmp->atom->ervelforce_flag, 0); + EXPECT_EQ(lmp->atom->etag_flag, 0); + EXPECT_EQ(lmp->atom->rho_flag, 0); + EXPECT_EQ(lmp->atom->esph_flag, 0); + EXPECT_EQ(lmp->atom->cv_flag, 0); + EXPECT_EQ(lmp->atom->vest_flag, 0); + EXPECT_EQ(lmp->atom->dpd_flag, 0); + EXPECT_EQ(lmp->atom->edpd_flag, 0); + EXPECT_EQ(lmp->atom->tdpd_flag, 0); + EXPECT_EQ(lmp->atom->mesont_flag, 0); + EXPECT_EQ(lmp->atom->sp_flag, 0); + EXPECT_EQ(lmp->atom->x0_flag, 0); + EXPECT_EQ(lmp->atom->smd_flag, 0); + EXPECT_EQ(lmp->atom->damage_flag, 0); + EXPECT_EQ(lmp->atom->contact_radius_flag, 0); + EXPECT_EQ(lmp->atom->smd_data_9_flag, 0); + EXPECT_EQ(lmp->atom->smd_stress_flag, 0); + EXPECT_EQ(lmp->atom->eff_plastic_strain_flag, 0); + EXPECT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); + EXPECT_EQ(lmp->atom->pdscale, 1.0); + + EXPECT_NE(lmp->atom->tag, nullptr); + EXPECT_NE(lmp->atom->type, nullptr); + EXPECT_NE(lmp->atom->mask, nullptr); + EXPECT_NE(lmp->atom->image, nullptr); + EXPECT_NE(lmp->atom->x, nullptr); + EXPECT_NE(lmp->atom->v, nullptr); + EXPECT_NE(lmp->atom->f, nullptr); + EXPECT_EQ(lmp->atom->q, nullptr); + EXPECT_EQ(lmp->atom->mu, nullptr); + EXPECT_EQ(lmp->atom->omega, nullptr); + EXPECT_EQ(lmp->atom->angmom, nullptr); + EXPECT_EQ(lmp->atom->torque, nullptr); + EXPECT_EQ(lmp->atom->radius, nullptr); + EXPECT_EQ(lmp->atom->rmass, nullptr); + EXPECT_EQ(lmp->atom->ellipsoid, nullptr); + EXPECT_EQ(lmp->atom->line, nullptr); + EXPECT_EQ(lmp->atom->tri, nullptr); + EXPECT_EQ(lmp->atom->body, nullptr); + EXPECT_NE(lmp->atom->molecule, nullptr); + EXPECT_NE(lmp->atom->molindex, nullptr); + EXPECT_NE(lmp->atom->molatom, nullptr); + EXPECT_EQ(lmp->atom->num_bond, nullptr); + EXPECT_EQ(lmp->atom->bond_type, nullptr); + EXPECT_EQ(lmp->atom->bond_atom, nullptr); + EXPECT_EQ(lmp->atom->num_angle, nullptr); + EXPECT_EQ(lmp->atom->angle_type, nullptr); + EXPECT_EQ(lmp->atom->angle_atom1, nullptr); + EXPECT_EQ(lmp->atom->angle_atom2, nullptr); + EXPECT_EQ(lmp->atom->angle_atom3, nullptr); + EXPECT_EQ(lmp->atom->num_dihedral, nullptr); + EXPECT_EQ(lmp->atom->dihedral_type, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom1, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom2, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom3, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom4, nullptr); + EXPECT_EQ(lmp->atom->num_improper, nullptr); + EXPECT_EQ(lmp->atom->improper_type, nullptr); + EXPECT_EQ(lmp->atom->improper_atom1, nullptr); + EXPECT_EQ(lmp->atom->improper_atom2, nullptr); + EXPECT_EQ(lmp->atom->improper_atom3, nullptr); + EXPECT_EQ(lmp->atom->improper_atom4, nullptr); + EXPECT_EQ(lmp->atom->maxspecial, 1); + EXPECT_EQ(lmp->atom->nspecial, nullptr); + EXPECT_EQ(lmp->atom->special, nullptr); + EXPECT_EQ(lmp->atom->vfrac, nullptr); + EXPECT_EQ(lmp->atom->s0, nullptr); + EXPECT_EQ(lmp->atom->x0, nullptr); + EXPECT_EQ(lmp->atom->sp, nullptr); + EXPECT_EQ(lmp->atom->fm, nullptr); + EXPECT_EQ(lmp->atom->fm_long, nullptr); + EXPECT_EQ(lmp->atom->spin, nullptr); + EXPECT_EQ(lmp->atom->eradius, nullptr); + EXPECT_EQ(lmp->atom->ervel, nullptr); + EXPECT_EQ(lmp->atom->erforce, nullptr); + EXPECT_EQ(lmp->atom->ervelforce, nullptr); + EXPECT_EQ(lmp->atom->cs, nullptr); + EXPECT_EQ(lmp->atom->csforce, nullptr); + EXPECT_EQ(lmp->atom->vforce, nullptr); + EXPECT_EQ(lmp->atom->etag, nullptr); + EXPECT_EQ(lmp->atom->uCond, nullptr); + EXPECT_EQ(lmp->atom->uMech, nullptr); + EXPECT_EQ(lmp->atom->uChem, nullptr); + EXPECT_EQ(lmp->atom->uCG, nullptr); + EXPECT_EQ(lmp->atom->uCGnew, nullptr); + EXPECT_EQ(lmp->atom->duChem, nullptr); + EXPECT_EQ(lmp->atom->dpdTheta, nullptr); + EXPECT_EQ(lmp->atom->cc, nullptr); + EXPECT_EQ(lmp->atom->cc_flux, nullptr); + EXPECT_EQ(lmp->atom->edpd_temp, nullptr); + EXPECT_EQ(lmp->atom->edpd_flux, nullptr); + EXPECT_EQ(lmp->atom->edpd_cv, nullptr); + EXPECT_EQ(lmp->atom->length, nullptr); + EXPECT_EQ(lmp->atom->buckling, nullptr); + EXPECT_EQ(lmp->atom->bond_nt, nullptr); + EXPECT_EQ(lmp->atom->contact_radius, nullptr); + EXPECT_EQ(lmp->atom->smd_data_9, nullptr); + EXPECT_EQ(lmp->atom->smd_stress, nullptr); + EXPECT_EQ(lmp->atom->eff_plastic_strain, nullptr); + EXPECT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); + EXPECT_EQ(lmp->atom->damage, nullptr); + EXPECT_EQ(lmp->atom->rho, nullptr); + EXPECT_EQ(lmp->atom->drho, nullptr); + EXPECT_EQ(lmp->atom->esph, nullptr); + EXPECT_EQ(lmp->atom->desph, nullptr); + EXPECT_EQ(lmp->atom->cv, nullptr); + EXPECT_EQ(lmp->atom->vest, nullptr); + EXPECT_EQ(lmp->atom->nmolecule, 2); + EXPECT_NE(lmp->atom->molecules, nullptr); + EXPECT_EQ(lmp->atom->nivector, 0); + EXPECT_EQ(lmp->atom->ndvector, 0); + EXPECT_EQ(lmp->atom->iname, nullptr); + EXPECT_EQ(lmp->atom->dname, nullptr); + EXPECT_EQ(lmp->atom->mass, nullptr); + EXPECT_EQ(lmp->atom->mass_setflag, nullptr); + EXPECT_EQ(lmp->atom->nextra_grow, 0); + EXPECT_EQ(lmp->atom->nextra_restart, 0); + EXPECT_EQ(lmp->atom->nextra_border, 0); + EXPECT_EQ(lmp->atom->nextra_grow_max, 0); + EXPECT_EQ(lmp->atom->nextra_restart_max, 0); + EXPECT_EQ(lmp->atom->nextra_border_max, 0); + EXPECT_EQ(lmp->atom->nextra_store, 0); + EXPECT_EQ(lmp->atom->extra_grow, nullptr); + EXPECT_EQ(lmp->atom->extra_restart, nullptr); + EXPECT_EQ(lmp->atom->extra_border, nullptr); + EXPECT_EQ(lmp->atom->extra, nullptr); + EXPECT_EQ(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->map_style, 3); + EXPECT_EQ(lmp->atom->map_user, 0); + EXPECT_EQ(lmp->atom->map_tag_max, -1); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); + lmp->input->one("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234"); + lmp->input->one("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346"); + lmp->input->one("create_atoms 0 single 2.0 2.0 -0.1 mol twomols 61354"); + lmp->input->one("create_atoms 3 single 2.0 -2.0 0.1"); + lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); + lmp->input->one("create_atoms 4 single 2.0 -2.0 2.1"); + lmp->input->one("mass 1 16.0"); + lmp->input->one("mass 2 1.0"); + lmp->input->one("mass 3 12.0"); + lmp->input->one("mass 4 16.0"); + lmp->input->one("bond_style zero"); + lmp->input->one("bond_coeff 1 1.0"); + lmp->input->one("bond_coeff 2 1.16"); + lmp->input->one("angle_style zero"); + lmp->input->one("angle_coeff * 109.0"); + lmp->input->one("pair_coeff * *"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + EXPECT_NE(lmp->atom->avec, nullptr); + EXPECT_EQ(lmp->atom->natoms, 12); + EXPECT_EQ(lmp->atom->nbonds, 6); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangles, 3); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->nellipsoids, 0); + EXPECT_EQ(lmp->atom->nlocal, 12); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_EQ(lmp->atom->nextra_grow, 0); + EXPECT_EQ(lmp->atom->nextra_restart, 0); + EXPECT_EQ(lmp->atom->nextra_border, 0); + EXPECT_EQ(lmp->atom->nextra_grow_max, 0); + EXPECT_EQ(lmp->atom->nextra_restart_max, 0); + EXPECT_EQ(lmp->atom->nextra_border_max, 0); + EXPECT_EQ(lmp->atom->nextra_store, 0); + EXPECT_EQ(lmp->atom->extra_grow, nullptr); + EXPECT_EQ(lmp->atom->extra_restart, nullptr); + EXPECT_EQ(lmp->atom->extra_border, nullptr); + EXPECT_EQ(lmp->atom->extra, nullptr); + + EXPECT_NE(lmp->atom->mass, nullptr); + EXPECT_NE(lmp->atom->mass_setflag, nullptr); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("write_data test_atom_styles.data"); + lmp->input->one("clear"); + lmp->input->one("units real"); + lmp->input->one("newton off"); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("atom_style template twomols"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("bond_style zero"); + lmp->input->one("angle_style zero"); + lmp->input->one("atom_modify map array"); + lmp->input->one("read_data test_atom_styles.data"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + EXPECT_NE(lmp->atom->avec, nullptr); + + EXPECT_EQ(lmp->atom->natoms, 12); + EXPECT_EQ(lmp->atom->nlocal, 12); + EXPECT_EQ(lmp->atom->nbonds, 6); + EXPECT_EQ(lmp->atom->nangles, 3); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_NE(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + EXPECT_EQ(lmp->atom->map_user, 1); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + auto molecule = lmp->atom->molecule; + auto molindex = lmp->atom->molindex; + auto molatom = lmp->atom->molatom; + + EXPECT_EQ(molecule[GETIDX(1)], 1); + EXPECT_EQ(molecule[GETIDX(2)], 1); + EXPECT_EQ(molecule[GETIDX(3)], 1); + EXPECT_EQ(molecule[GETIDX(4)], 2); + EXPECT_EQ(molecule[GETIDX(5)], 2); + EXPECT_EQ(molecule[GETIDX(6)], 2); + EXPECT_EQ(molecule[GETIDX(7)], 3); + EXPECT_EQ(molecule[GETIDX(8)], 3); + EXPECT_EQ(molecule[GETIDX(9)], 3); + EXPECT_EQ(molecule[GETIDX(10)], 0); + EXPECT_EQ(molecule[GETIDX(11)], 0); + EXPECT_EQ(molecule[GETIDX(12)], 0); + EXPECT_EQ(molindex[GETIDX(1)], 0); + EXPECT_EQ(molindex[GETIDX(2)], 0); + EXPECT_EQ(molindex[GETIDX(3)], 0); + EXPECT_EQ(molindex[GETIDX(4)], 0); + EXPECT_EQ(molindex[GETIDX(5)], 0); + EXPECT_EQ(molindex[GETIDX(6)], 0); + EXPECT_EQ(molindex[GETIDX(7)], 0); + EXPECT_EQ(molindex[GETIDX(8)], 0); + EXPECT_EQ(molindex[GETIDX(9)], 0); + EXPECT_EQ(molindex[GETIDX(10)], -1); + EXPECT_EQ(molindex[GETIDX(11)], -1); + EXPECT_EQ(molindex[GETIDX(12)], -1); + EXPECT_EQ(molatom[GETIDX(1)], 0); + EXPECT_EQ(molatom[GETIDX(2)], 1); + EXPECT_EQ(molatom[GETIDX(3)], 2); + EXPECT_EQ(molatom[GETIDX(4)], 0); + EXPECT_EQ(molatom[GETIDX(5)], 1); + EXPECT_EQ(molatom[GETIDX(6)], 2); + EXPECT_EQ(molatom[GETIDX(7)], 0); + EXPECT_EQ(molatom[GETIDX(8)], 1); + EXPECT_EQ(molatom[GETIDX(9)], 2); + EXPECT_EQ(molatom[GETIDX(10)], -1); + EXPECT_EQ(molatom[GETIDX(11)], -1); + EXPECT_EQ(molatom[GETIDX(12)], -1); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("units real"); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("atom_style template twomols"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("bond_style zero"); + lmp->input->one("angle_style zero"); + lmp->input->one("atom_modify map array"); + lmp->input->one("read_data test_atom_styles.data"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + EXPECT_NE(lmp->atom->avec, nullptr); + + EXPECT_EQ(lmp->atom->natoms, 12); + EXPECT_EQ(lmp->atom->nlocal, 12); + EXPECT_EQ(lmp->atom->nbonds, 6); + EXPECT_EQ(lmp->atom->nangles, 3); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_NE(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + EXPECT_EQ(lmp->atom->map_user, 1); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + molecule = lmp->atom->molecule; + molindex = lmp->atom->molindex; + molatom = lmp->atom->molatom; + + EXPECT_EQ(molindex[GETIDX(1)], 0); + EXPECT_EQ(molindex[GETIDX(2)], 0); + EXPECT_EQ(molindex[GETIDX(3)], 0); + EXPECT_EQ(molindex[GETIDX(4)], 0); + EXPECT_EQ(molindex[GETIDX(5)], 0); + EXPECT_EQ(molindex[GETIDX(6)], 0); + EXPECT_EQ(molindex[GETIDX(7)], 0); + EXPECT_EQ(molindex[GETIDX(8)], 0); + EXPECT_EQ(molindex[GETIDX(9)], 0); + EXPECT_EQ(molindex[GETIDX(10)], -1); + EXPECT_EQ(molindex[GETIDX(11)], -1); + EXPECT_EQ(molindex[GETIDX(12)], -1); + EXPECT_EQ(molatom[GETIDX(1)], 0); + EXPECT_EQ(molatom[GETIDX(2)], 1); + EXPECT_EQ(molatom[GETIDX(3)], 2); + EXPECT_EQ(molatom[GETIDX(4)], 0); + EXPECT_EQ(molatom[GETIDX(5)], 1); + EXPECT_EQ(molatom[GETIDX(6)], 2); + EXPECT_EQ(molatom[GETIDX(7)], 0); + EXPECT_EQ(molatom[GETIDX(8)], 1); + EXPECT_EQ(molatom[GETIDX(9)], 2); + EXPECT_EQ(molatom[GETIDX(10)], -1); + EXPECT_EQ(molatom[GETIDX(11)], -1); + EXPECT_EQ(molatom[GETIDX(12)], -1); + + auto x = lmp->atom->x; + auto v = lmp->atom->v; + auto type = lmp->atom->type; + + EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(10)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(10)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][2], -2.1, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][2], 2.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(7)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(7)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(7)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(8)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(8)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(8)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(9)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(9)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(9)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(10)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(10)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(10)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(11)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(11)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(11)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(12)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(12)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(12)][2], 0.0, EPSILON); + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 2); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 1); + EXPECT_EQ(type[GETIDX(5)], 2); + EXPECT_EQ(type[GETIDX(6)], 2); + EXPECT_EQ(type[GETIDX(7)], 1); + EXPECT_EQ(type[GETIDX(8)], 2); + EXPECT_EQ(type[GETIDX(9)], 2); + EXPECT_EQ(type[GETIDX(10)], 3); + EXPECT_EQ(type[GETIDX(11)], 3); + EXPECT_EQ(type[GETIDX(12)], 4); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group two id 7:10"); + lmp->input->one("delete_atoms group two compress no"); + lmp->input->one("write_restart test_atom_styles.restart"); + lmp->input->one("clear"); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("read_restart test_atom_styles.restart"); + // FIXME. + // lmp->input->one("replicate 1 1 2 bbox"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("template")); + EXPECT_NE(lmp->atom->avec, nullptr); + EXPECT_EQ(lmp->atom->natoms, 8); + EXPECT_EQ(lmp->atom->nlocal, 8); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->q_flag, 0); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_EQ(lmp->atom->tag_consecutive(), 0); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + type = lmp->atom->type; + molecule = lmp->atom->molecule; + molindex = lmp->atom->molindex; + molatom = lmp->atom->molatom; + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 2); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 1); + EXPECT_EQ(type[GETIDX(5)], 2); + EXPECT_EQ(type[GETIDX(6)], 2); + EXPECT_EQ(type[GETIDX(11)], 3); + EXPECT_EQ(type[GETIDX(12)], 4); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_atom_ids"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_tag_max, 8); + + type = lmp->atom->type; + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 2); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 1); + EXPECT_EQ(type[GETIDX(5)], 2); + EXPECT_EQ(type[GETIDX(6)], 2); + EXPECT_EQ(type[GETIDX(7)], 4); + EXPECT_EQ(type[GETIDX(8)], 3); +} + +TEST_F(AtomStyleTest, template_charge) +{ + if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); + create_molecule_files(); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("atom_style hybrid template twomols charge"); + lmp->input->one("newton on"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + auto hybrid = (AtomVecHybrid *)lmp->atom->avec; + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + ASSERT_EQ(hybrid->nstyles, 2); + ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template")); + ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("charge")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_NE(hybrid->styles[0], nullptr); + ASSERT_NE(hybrid->styles[1], nullptr); + + EXPECT_EQ(lmp->atom->natoms, 0); + EXPECT_EQ(lmp->atom->nlocal, 0); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_EQ(lmp->atom->nmax, 1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->nellipsoids, 0); + EXPECT_EQ(lmp->atom->nlines, 0); + EXPECT_EQ(lmp->atom->ntris, 0); + EXPECT_EQ(lmp->atom->nbodies, 0); + EXPECT_EQ(lmp->atom->nbonds, 0); + EXPECT_EQ(lmp->atom->nangles, 0); + EXPECT_EQ(lmp->atom->ndihedrals, 0); + EXPECT_EQ(lmp->atom->nimpropers, 0); + EXPECT_EQ(lmp->atom->ntypes, 0); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->ndihedraltypes, 0); + EXPECT_EQ(lmp->atom->nimpropertypes, 0); + EXPECT_EQ(lmp->atom->bond_per_atom, 0); + EXPECT_EQ(lmp->atom->angle_per_atom, 0); + EXPECT_EQ(lmp->atom->dihedral_per_atom, 0); + EXPECT_EQ(lmp->atom->improper_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_bond_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_angle_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_dihedral_per_atom, 0); + EXPECT_EQ(lmp->atom->extra_improper_per_atom, 0); + + EXPECT_EQ(lmp->atom->sphere_flag, 0); + EXPECT_EQ(lmp->atom->ellipsoid_flag, 0); + EXPECT_EQ(lmp->atom->line_flag, 0); + EXPECT_EQ(lmp->atom->tri_flag, 0); + EXPECT_EQ(lmp->atom->body_flag, 0); + EXPECT_EQ(lmp->atom->peri_flag, 0); + EXPECT_EQ(lmp->atom->electron_flag, 0); + EXPECT_EQ(lmp->atom->wavepacket_flag, 0); + EXPECT_EQ(lmp->atom->sph_flag, 0); + EXPECT_EQ(lmp->atom->molecule_flag, 1); + EXPECT_EQ(lmp->atom->molindex_flag, 0); + EXPECT_EQ(lmp->atom->molatom_flag, 0); + EXPECT_EQ(lmp->atom->q_flag, 1); + EXPECT_EQ(lmp->atom->mu_flag, 0); + EXPECT_EQ(lmp->atom->rmass_flag, 0); + EXPECT_EQ(lmp->atom->radius_flag, 0); + EXPECT_EQ(lmp->atom->omega_flag, 0); + EXPECT_EQ(lmp->atom->torque_flag, 0); + EXPECT_EQ(lmp->atom->angmom_flag, 0); + EXPECT_EQ(lmp->atom->vfrac_flag, 0); + EXPECT_EQ(lmp->atom->spin_flag, 0); + EXPECT_EQ(lmp->atom->eradius_flag, 0); + EXPECT_EQ(lmp->atom->ervel_flag, 0); + EXPECT_EQ(lmp->atom->erforce_flag, 0); + EXPECT_EQ(lmp->atom->cs_flag, 0); + EXPECT_EQ(lmp->atom->csforce_flag, 0); + EXPECT_EQ(lmp->atom->vforce_flag, 0); + EXPECT_EQ(lmp->atom->ervelforce_flag, 0); + EXPECT_EQ(lmp->atom->etag_flag, 0); + EXPECT_EQ(lmp->atom->rho_flag, 0); + EXPECT_EQ(lmp->atom->esph_flag, 0); + EXPECT_EQ(lmp->atom->cv_flag, 0); + EXPECT_EQ(lmp->atom->vest_flag, 0); + EXPECT_EQ(lmp->atom->dpd_flag, 0); + EXPECT_EQ(lmp->atom->edpd_flag, 0); + EXPECT_EQ(lmp->atom->tdpd_flag, 0); + EXPECT_EQ(lmp->atom->mesont_flag, 0); + EXPECT_EQ(lmp->atom->sp_flag, 0); + EXPECT_EQ(lmp->atom->x0_flag, 0); + EXPECT_EQ(lmp->atom->smd_flag, 0); + EXPECT_EQ(lmp->atom->damage_flag, 0); + EXPECT_EQ(lmp->atom->contact_radius_flag, 0); + EXPECT_EQ(lmp->atom->smd_data_9_flag, 0); + EXPECT_EQ(lmp->atom->smd_stress_flag, 0); + EXPECT_EQ(lmp->atom->eff_plastic_strain_flag, 0); + EXPECT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0); + EXPECT_EQ(lmp->atom->pdscale, 1.0); + + EXPECT_NE(lmp->atom->tag, nullptr); + EXPECT_NE(lmp->atom->type, nullptr); + EXPECT_NE(lmp->atom->mask, nullptr); + EXPECT_NE(lmp->atom->image, nullptr); + EXPECT_NE(lmp->atom->x, nullptr); + EXPECT_NE(lmp->atom->v, nullptr); + EXPECT_NE(lmp->atom->f, nullptr); + EXPECT_NE(lmp->atom->q, nullptr); + EXPECT_EQ(lmp->atom->mu, nullptr); + EXPECT_EQ(lmp->atom->omega, nullptr); + EXPECT_EQ(lmp->atom->angmom, nullptr); + EXPECT_EQ(lmp->atom->torque, nullptr); + EXPECT_EQ(lmp->atom->radius, nullptr); + EXPECT_EQ(lmp->atom->rmass, nullptr); + EXPECT_EQ(lmp->atom->ellipsoid, nullptr); + EXPECT_EQ(lmp->atom->line, nullptr); + EXPECT_EQ(lmp->atom->tri, nullptr); + EXPECT_EQ(lmp->atom->body, nullptr); + EXPECT_NE(lmp->atom->molecule, nullptr); + EXPECT_NE(lmp->atom->molindex, nullptr); + EXPECT_NE(lmp->atom->molatom, nullptr); + EXPECT_EQ(lmp->atom->num_bond, nullptr); + EXPECT_EQ(lmp->atom->bond_type, nullptr); + EXPECT_EQ(lmp->atom->bond_atom, nullptr); + EXPECT_EQ(lmp->atom->num_angle, nullptr); + EXPECT_EQ(lmp->atom->angle_type, nullptr); + EXPECT_EQ(lmp->atom->angle_atom1, nullptr); + EXPECT_EQ(lmp->atom->angle_atom2, nullptr); + EXPECT_EQ(lmp->atom->angle_atom3, nullptr); + EXPECT_EQ(lmp->atom->num_dihedral, nullptr); + EXPECT_EQ(lmp->atom->dihedral_type, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom1, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom2, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom3, nullptr); + EXPECT_EQ(lmp->atom->dihedral_atom4, nullptr); + EXPECT_EQ(lmp->atom->num_improper, nullptr); + EXPECT_EQ(lmp->atom->improper_type, nullptr); + EXPECT_EQ(lmp->atom->improper_atom1, nullptr); + EXPECT_EQ(lmp->atom->improper_atom2, nullptr); + EXPECT_EQ(lmp->atom->improper_atom3, nullptr); + EXPECT_EQ(lmp->atom->improper_atom4, nullptr); + EXPECT_EQ(lmp->atom->maxspecial, 1); + EXPECT_EQ(lmp->atom->nspecial, nullptr); + EXPECT_EQ(lmp->atom->special, nullptr); + EXPECT_EQ(lmp->atom->vfrac, nullptr); + EXPECT_EQ(lmp->atom->s0, nullptr); + EXPECT_EQ(lmp->atom->x0, nullptr); + EXPECT_EQ(lmp->atom->sp, nullptr); + EXPECT_EQ(lmp->atom->fm, nullptr); + EXPECT_EQ(lmp->atom->fm_long, nullptr); + EXPECT_EQ(lmp->atom->spin, nullptr); + EXPECT_EQ(lmp->atom->eradius, nullptr); + EXPECT_EQ(lmp->atom->ervel, nullptr); + EXPECT_EQ(lmp->atom->erforce, nullptr); + EXPECT_EQ(lmp->atom->ervelforce, nullptr); + EXPECT_EQ(lmp->atom->cs, nullptr); + EXPECT_EQ(lmp->atom->csforce, nullptr); + EXPECT_EQ(lmp->atom->vforce, nullptr); + EXPECT_EQ(lmp->atom->etag, nullptr); + EXPECT_EQ(lmp->atom->uCond, nullptr); + EXPECT_EQ(lmp->atom->uMech, nullptr); + EXPECT_EQ(lmp->atom->uChem, nullptr); + EXPECT_EQ(lmp->atom->uCG, nullptr); + EXPECT_EQ(lmp->atom->uCGnew, nullptr); + EXPECT_EQ(lmp->atom->duChem, nullptr); + EXPECT_EQ(lmp->atom->dpdTheta, nullptr); + EXPECT_EQ(lmp->atom->cc, nullptr); + EXPECT_EQ(lmp->atom->cc_flux, nullptr); + EXPECT_EQ(lmp->atom->edpd_temp, nullptr); + EXPECT_EQ(lmp->atom->edpd_flux, nullptr); + EXPECT_EQ(lmp->atom->edpd_cv, nullptr); + EXPECT_EQ(lmp->atom->length, nullptr); + EXPECT_EQ(lmp->atom->buckling, nullptr); + EXPECT_EQ(lmp->atom->bond_nt, nullptr); + EXPECT_EQ(lmp->atom->contact_radius, nullptr); + EXPECT_EQ(lmp->atom->smd_data_9, nullptr); + EXPECT_EQ(lmp->atom->smd_stress, nullptr); + EXPECT_EQ(lmp->atom->eff_plastic_strain, nullptr); + EXPECT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr); + EXPECT_EQ(lmp->atom->damage, nullptr); + EXPECT_EQ(lmp->atom->rho, nullptr); + EXPECT_EQ(lmp->atom->drho, nullptr); + EXPECT_EQ(lmp->atom->esph, nullptr); + EXPECT_EQ(lmp->atom->desph, nullptr); + EXPECT_EQ(lmp->atom->cv, nullptr); + EXPECT_EQ(lmp->atom->vest, nullptr); + EXPECT_EQ(lmp->atom->nmolecule, 2); + EXPECT_NE(lmp->atom->molecules, nullptr); + EXPECT_EQ(lmp->atom->nivector, 0); + EXPECT_EQ(lmp->atom->ndvector, 0); + EXPECT_EQ(lmp->atom->iname, nullptr); + EXPECT_EQ(lmp->atom->dname, nullptr); + EXPECT_EQ(lmp->atom->mass, nullptr); + EXPECT_EQ(lmp->atom->mass_setflag, nullptr); + EXPECT_EQ(lmp->atom->nextra_grow, 0); + EXPECT_EQ(lmp->atom->nextra_restart, 0); + EXPECT_EQ(lmp->atom->nextra_border, 0); + EXPECT_EQ(lmp->atom->nextra_grow_max, 0); + EXPECT_EQ(lmp->atom->nextra_restart_max, 0); + EXPECT_EQ(lmp->atom->nextra_border_max, 0); + EXPECT_EQ(lmp->atom->nextra_store, 0); + EXPECT_EQ(lmp->atom->extra_grow, nullptr); + EXPECT_EQ(lmp->atom->extra_restart, nullptr); + EXPECT_EQ(lmp->atom->extra_border, nullptr); + EXPECT_EQ(lmp->atom->extra, nullptr); + EXPECT_EQ(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->map_style, 3); + EXPECT_EQ(lmp->atom->map_user, 0); + EXPECT_EQ(lmp->atom->map_tag_max, -1); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); + lmp->input->one("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234"); + lmp->input->one("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346"); + lmp->input->one("create_atoms 0 single 2.0 2.0 -0.1 mol twomols 61354"); + lmp->input->one("create_atoms 3 single 2.0 -2.0 0.1"); + lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); + lmp->input->one("create_atoms 4 single 2.0 -2.0 2.1"); + lmp->input->one("mass 1 16.0"); + lmp->input->one("mass 2 1.0"); + lmp->input->one("mass 3 12.0"); + lmp->input->one("mass 4 16.0"); + lmp->input->one("set atom 10 charge 0.7"); + lmp->input->one("set atom 11 charge -0.35"); + lmp->input->one("set atom 12 charge -0.35"); + lmp->input->one("bond_style zero"); + lmp->input->one("bond_coeff 1 1.0"); + lmp->input->one("bond_coeff 2 1.16"); + lmp->input->one("angle_style zero"); + lmp->input->one("angle_coeff * 109.0"); + lmp->input->one("pair_coeff * *"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_NE(lmp->atom->avec, nullptr); + hybrid = (AtomVecHybrid *)lmp->atom->avec; + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + ASSERT_EQ(hybrid->nstyles, 2); + ASSERT_THAT(std::string(hybrid->keywords[0]), Eq("template")); + ASSERT_THAT(std::string(hybrid->keywords[1]), Eq("charge")); + ASSERT_NE(hybrid->styles[0], nullptr); + ASSERT_NE(hybrid->styles[1], nullptr); + + EXPECT_EQ(lmp->atom->natoms, 12); + EXPECT_EQ(lmp->atom->nbonds, 6); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangles, 3); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->nellipsoids, 0); + EXPECT_EQ(lmp->atom->nlocal, 12); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->q_flag, 1); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_EQ(lmp->atom->nextra_grow, 0); + EXPECT_EQ(lmp->atom->nextra_restart, 0); + EXPECT_EQ(lmp->atom->nextra_border, 0); + EXPECT_EQ(lmp->atom->nextra_grow_max, 0); + EXPECT_EQ(lmp->atom->nextra_restart_max, 0); + EXPECT_EQ(lmp->atom->nextra_border_max, 0); + EXPECT_EQ(lmp->atom->nextra_store, 0); + EXPECT_EQ(lmp->atom->extra_grow, nullptr); + EXPECT_EQ(lmp->atom->extra_restart, nullptr); + EXPECT_EQ(lmp->atom->extra_border, nullptr); + EXPECT_EQ(lmp->atom->extra, nullptr); + + EXPECT_NE(lmp->atom->mass, nullptr); + EXPECT_NE(lmp->atom->mass_setflag, nullptr); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("write_data test_atom_styles.data"); + lmp->input->one("clear"); + lmp->input->one("units real"); + lmp->input->one("newton off"); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("atom_style hybrid template twomols charge"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("bond_style zero"); + lmp->input->one("angle_style zero"); + lmp->input->one("atom_modify map array"); + lmp->input->one("read_data test_atom_styles.data"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + EXPECT_NE(lmp->atom->avec, nullptr); + + EXPECT_EQ(lmp->atom->natoms, 12); + EXPECT_EQ(lmp->atom->nlocal, 12); + EXPECT_EQ(lmp->atom->nbonds, 6); + EXPECT_EQ(lmp->atom->nangles, 3); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_NE(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + EXPECT_EQ(lmp->atom->map_user, 1); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + auto molecule = lmp->atom->molecule; + auto molindex = lmp->atom->molindex; + auto molatom = lmp->atom->molatom; + + EXPECT_EQ(molecule[GETIDX(1)], 1); + EXPECT_EQ(molecule[GETIDX(2)], 1); + EXPECT_EQ(molecule[GETIDX(3)], 1); + EXPECT_EQ(molecule[GETIDX(4)], 2); + EXPECT_EQ(molecule[GETIDX(5)], 2); + EXPECT_EQ(molecule[GETIDX(6)], 2); + EXPECT_EQ(molecule[GETIDX(7)], 3); + EXPECT_EQ(molecule[GETIDX(8)], 3); + EXPECT_EQ(molecule[GETIDX(9)], 3); + EXPECT_EQ(molecule[GETIDX(10)], 0); + EXPECT_EQ(molecule[GETIDX(11)], 0); + EXPECT_EQ(molecule[GETIDX(12)], 0); + EXPECT_EQ(molindex[GETIDX(1)], 0); + EXPECT_EQ(molindex[GETIDX(2)], 0); + EXPECT_EQ(molindex[GETIDX(3)], 0); + EXPECT_EQ(molindex[GETIDX(4)], 0); + EXPECT_EQ(molindex[GETIDX(5)], 0); + EXPECT_EQ(molindex[GETIDX(6)], 0); + EXPECT_EQ(molindex[GETIDX(7)], 0); + EXPECT_EQ(molindex[GETIDX(8)], 0); + EXPECT_EQ(molindex[GETIDX(9)], 0); + EXPECT_EQ(molindex[GETIDX(10)], -1); + EXPECT_EQ(molindex[GETIDX(11)], -1); + EXPECT_EQ(molindex[GETIDX(12)], -1); + EXPECT_EQ(molatom[GETIDX(1)], 0); + EXPECT_EQ(molatom[GETIDX(2)], 1); + EXPECT_EQ(molatom[GETIDX(3)], 2); + EXPECT_EQ(molatom[GETIDX(4)], 0); + EXPECT_EQ(molatom[GETIDX(5)], 1); + EXPECT_EQ(molatom[GETIDX(6)], 2); + EXPECT_EQ(molatom[GETIDX(7)], 0); + EXPECT_EQ(molatom[GETIDX(8)], 1); + EXPECT_EQ(molatom[GETIDX(9)], 2); + EXPECT_EQ(molatom[GETIDX(10)], -1); + EXPECT_EQ(molatom[GETIDX(11)], -1); + EXPECT_EQ(molatom[GETIDX(12)], -1); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("clear"); + lmp->input->one("units real"); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("atom_style hybrid template twomols charge"); + lmp->input->one("pair_style zero 4.0"); + lmp->input->one("bond_style zero"); + lmp->input->one("angle_style zero"); + lmp->input->one("atom_modify map array"); + lmp->input->one("read_data test_atom_styles.data"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + EXPECT_NE(lmp->atom->avec, nullptr); + + EXPECT_EQ(lmp->atom->natoms, 12); + EXPECT_EQ(lmp->atom->nlocal, 12); + EXPECT_EQ(lmp->atom->nbonds, 6); + EXPECT_EQ(lmp->atom->nangles, 3); + EXPECT_EQ(lmp->atom->nbondtypes, 2); + EXPECT_EQ(lmp->atom->nangletypes, 2); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_NE(lmp->atom->sametag, nullptr); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + EXPECT_EQ(lmp->atom->map_user, 1); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + molecule = lmp->atom->molecule; + molindex = lmp->atom->molindex; + molatom = lmp->atom->molatom; + + EXPECT_EQ(molindex[GETIDX(1)], 0); + EXPECT_EQ(molindex[GETIDX(2)], 0); + EXPECT_EQ(molindex[GETIDX(3)], 0); + EXPECT_EQ(molindex[GETIDX(4)], 0); + EXPECT_EQ(molindex[GETIDX(5)], 0); + EXPECT_EQ(molindex[GETIDX(6)], 0); + EXPECT_EQ(molindex[GETIDX(7)], 0); + EXPECT_EQ(molindex[GETIDX(8)], 0); + EXPECT_EQ(molindex[GETIDX(9)], 0); + EXPECT_EQ(molindex[GETIDX(10)], -1); + EXPECT_EQ(molindex[GETIDX(11)], -1); + EXPECT_EQ(molindex[GETIDX(12)], -1); + EXPECT_EQ(molatom[GETIDX(1)], 0); + EXPECT_EQ(molatom[GETIDX(2)], 1); + EXPECT_EQ(molatom[GETIDX(3)], 2); + EXPECT_EQ(molatom[GETIDX(4)], 0); + EXPECT_EQ(molatom[GETIDX(5)], 1); + EXPECT_EQ(molatom[GETIDX(6)], 2); + EXPECT_EQ(molatom[GETIDX(7)], 0); + EXPECT_EQ(molatom[GETIDX(8)], 1); + EXPECT_EQ(molatom[GETIDX(9)], 2); + EXPECT_EQ(molatom[GETIDX(10)], -1); + EXPECT_EQ(molatom[GETIDX(11)], -1); + EXPECT_EQ(molatom[GETIDX(12)], -1); + + auto x = lmp->atom->x; + auto v = lmp->atom->v; + auto type = lmp->atom->type; + auto q = lmp->atom->q; + + EXPECT_NEAR(x[GETIDX(10)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(10)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(10)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(11)][2], -2.1, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(12)][2], 2.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(5)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(6)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(7)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(7)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(7)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(8)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(8)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(8)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(9)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(9)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(9)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(10)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(10)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(10)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(11)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(11)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(11)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(12)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(12)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(12)][2], 0.0, EPSILON); + EXPECT_NEAR(q[GETIDX(1)], -0.8472, EPSILON); + EXPECT_NEAR(q[GETIDX(2)], 0.4236, EPSILON); + EXPECT_NEAR(q[GETIDX(3)], 0.4236, EPSILON); + EXPECT_NEAR(q[GETIDX(4)], -0.8472, EPSILON); + EXPECT_NEAR(q[GETIDX(5)], 0.4236, EPSILON); + EXPECT_NEAR(q[GETIDX(6)], 0.4236, EPSILON); + EXPECT_NEAR(q[GETIDX(7)], -0.8472, EPSILON); + EXPECT_NEAR(q[GETIDX(8)], 0.4236, EPSILON); + EXPECT_NEAR(q[GETIDX(9)], 0.4236, EPSILON); + EXPECT_NEAR(q[GETIDX(10)], 0.7, EPSILON); + EXPECT_NEAR(q[GETIDX(11)], -0.35, EPSILON); + EXPECT_NEAR(q[GETIDX(12)], -0.35, EPSILON); + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 2); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 1); + EXPECT_EQ(type[GETIDX(5)], 2); + EXPECT_EQ(type[GETIDX(6)], 2); + EXPECT_EQ(type[GETIDX(7)], 1); + EXPECT_EQ(type[GETIDX(8)], 2); + EXPECT_EQ(type[GETIDX(9)], 2); + EXPECT_EQ(type[GETIDX(10)], 3); + EXPECT_EQ(type[GETIDX(11)], 3); + EXPECT_EQ(type[GETIDX(12)], 4); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group two id 7:10"); + lmp->input->one("delete_atoms group two compress no"); + lmp->input->one("write_restart test_atom_styles.restart"); + lmp->input->one("clear"); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + lmp->input->one("read_restart test_atom_styles.restart"); + // FIXME. + // lmp->input->one("replicate 1 1 2 bbox"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); + EXPECT_NE(lmp->atom->avec, nullptr); + EXPECT_EQ(lmp->atom->natoms, 8); + EXPECT_EQ(lmp->atom->nlocal, 8); + EXPECT_EQ(lmp->atom->nghost, 0); + EXPECT_NE(lmp->atom->nmax, -1); + EXPECT_EQ(lmp->atom->tag_enable, 1); + EXPECT_EQ(lmp->atom->molecular, Atom::TEMPLATE); + EXPECT_EQ(lmp->atom->ntypes, 4); + EXPECT_EQ(lmp->atom->tag_consecutive(), 0); + EXPECT_EQ(lmp->atom->map_tag_max, 12); + + type = lmp->atom->type; + molecule = lmp->atom->molecule; + molindex = lmp->atom->molindex; + molatom = lmp->atom->molatom; + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 2); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 1); + EXPECT_EQ(type[GETIDX(5)], 2); + EXPECT_EQ(type[GETIDX(6)], 2); + EXPECT_EQ(type[GETIDX(11)], 3); + EXPECT_EQ(type[GETIDX(12)], 4); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("reset_atom_ids"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_EQ(lmp->atom->tag_consecutive(), 1); + EXPECT_EQ(lmp->atom->map_tag_max, 8); + + type = lmp->atom->type; + EXPECT_EQ(type[GETIDX(1)], 1); + EXPECT_EQ(type[GETIDX(2)], 2); + EXPECT_EQ(type[GETIDX(3)], 2); + EXPECT_EQ(type[GETIDX(4)], 1); + EXPECT_EQ(type[GETIDX(5)], 2); + EXPECT_EQ(type[GETIDX(6)], 2); + EXPECT_EQ(type[GETIDX(7)], 4); + EXPECT_EQ(type[GETIDX(8)], 3); +} + TEST_F(AtomStyleTest, bond) { if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp index 1da7f5408b..e99a72fb44 100644 --- a/unittest/formats/test_dump_atom.cpp +++ b/unittest/formats/test_dump_atom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_atom_gz.cpp b/unittest/formats/test_dump_atom_gz.cpp index ab1f57cc1b..64e3aed088 100644 --- a/unittest/formats/test_dump_atom_gz.cpp +++ b/unittest/formats/test_dump_atom_gz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_atom_zstd.cpp b/unittest/formats/test_dump_atom_zstd.cpp index d588a803a6..8bb979c9b2 100644 --- a/unittest/formats/test_dump_atom_zstd.cpp +++ b/unittest/formats/test_dump_atom_zstd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp index 8096bf1913..0e45961bc5 100644 --- a/unittest/formats/test_dump_cfg.cpp +++ b/unittest/formats/test_dump_cfg.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_cfg_gz.cpp b/unittest/formats/test_dump_cfg_gz.cpp index f04b1db6e2..bdc73c7811 100644 --- a/unittest/formats/test_dump_cfg_gz.cpp +++ b/unittest/formats/test_dump_cfg_gz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_cfg_zstd.cpp b/unittest/formats/test_dump_cfg_zstd.cpp index ce73d43aca..02ff11c27a 100644 --- a/unittest/formats/test_dump_cfg_zstd.cpp +++ b/unittest/formats/test_dump_cfg_zstd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp index eb5d9d137f..61594070e3 100644 --- a/unittest/formats/test_dump_custom.cpp +++ b/unittest/formats/test_dump_custom.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_custom_gz.cpp b/unittest/formats/test_dump_custom_gz.cpp index 12e1eca289..de9ffc2232 100644 --- a/unittest/formats/test_dump_custom_gz.cpp +++ b/unittest/formats/test_dump_custom_gz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_custom_zstd.cpp b/unittest/formats/test_dump_custom_zstd.cpp index 69576c9584..fc3ef5e9a7 100644 --- a/unittest/formats/test_dump_custom_zstd.cpp +++ b/unittest/formats/test_dump_custom_zstd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_local_gz.cpp b/unittest/formats/test_dump_local_gz.cpp index e3d176be19..4ffdcf9ce4 100644 --- a/unittest/formats/test_dump_local_gz.cpp +++ b/unittest/formats/test_dump_local_gz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_local_zstd.cpp b/unittest/formats/test_dump_local_zstd.cpp index cf29f4ee04..364a66c6be 100644 --- a/unittest/formats/test_dump_local_zstd.cpp +++ b/unittest/formats/test_dump_local_zstd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_xyz_gz.cpp b/unittest/formats/test_dump_xyz_gz.cpp index f57067f8e6..f8a3e711f3 100644 --- a/unittest/formats/test_dump_xyz_gz.cpp +++ b/unittest/formats/test_dump_xyz_gz.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_dump_xyz_zstd.cpp b/unittest/formats/test_dump_xyz_zstd.cpp index 70684b594f..8767f1efd1 100644 --- a/unittest/formats/test_dump_xyz_zstd.cpp +++ b/unittest/formats/test_dump_xyz_zstd.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_eim_potential_file_reader.cpp b/unittest/formats/test_eim_potential_file_reader.cpp index 2c192bbd06..9992fb8662 100644 --- a/unittest/formats/test_eim_potential_file_reader.cpp +++ b/unittest/formats/test_eim_potential_file_reader.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp index a0ad639f85..8c4c8bce89 100644 --- a/unittest/formats/test_file_operations.cpp +++ b/unittest/formats/test_file_operations.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_pair_unit_convert.cpp b/unittest/formats/test_pair_unit_convert.cpp index 8571c7b442..3e3dd0acaa 100644 --- a/unittest/formats/test_pair_unit_convert.cpp +++ b/unittest/formats/test_pair_unit_convert.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp index aaa52b1142..38cbbcf950 100644 --- a/unittest/formats/test_potential_file_reader.cpp +++ b/unittest/formats/test_potential_file_reader.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/python/CMakeLists.txt b/unittest/python/CMakeLists.txt index 490314ca9d..47fdbbfb2d 100644 --- a/unittest/python/CMakeLists.txt +++ b/unittest/python/CMakeLists.txt @@ -1,3 +1,15 @@ +# Test calling Python from LAMMPS (and importing the LAMMPS module +# inside those functions). This can do an "anonymous" import of symbols +# from the executable, so the shared library is not needed. The +# availability of the PYTHON package is tested for inside the tester. + +set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}) +add_executable(test_python_package test_python_package.cpp) +target_link_libraries(test_python_package PRIVATE lammps GTest::GMock GTest::GTest) +target_compile_definitions(test_python_package PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER}) +add_test(NAME PythonPackage COMMAND test_python_package WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_tests_properties(PythonPackage PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${CMAKE_CURRENT_BINARY_DIR}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}") + # we must have shared libraries enabled for testing the python module if(NOT BUILD_SHARED_LIBS) message(STATUS "Skipping Tests for the LAMMPS Python Module: must enable BUILD_SHARED_LIBS") diff --git a/unittest/python/func.py b/unittest/python/func.py new file mode 100644 index 0000000000..27704660a6 --- /dev/null +++ b/unittest/python/func.py @@ -0,0 +1,18 @@ + +from __future__ import print_function + +def square(val): + return val*val + +def printnum(): + print("2.25") + +def printtxt(): + print("sometext") + +def getidxvar(lmpptr): + from lammps import lammps, LMP_VAR_EQUAL + lmp = lammps(ptr=lmpptr) + + val = lmp.extract_variable("idx",None,LMP_VAR_EQUAL) + print(val) diff --git a/unittest/python/test_python_package.cpp b/unittest/python/test_python_package.cpp new file mode 100644 index 0000000000..a47c9910ed --- /dev/null +++ b/unittest/python/test_python_package.cpp @@ -0,0 +1,146 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "atom.h" +#include "info.h" +#include "input.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include +#include +#include + +// location of '*.py' files required by tests +#define STRINGIFY(val) XSTR(val) +#define XSTR(val) #val +std::string INPUT_FOLDER = STRINGIFY(TEST_INPUT_FOLDER); + +// whether to print verbose output (i.e. not capturing LAMMPS screen output). +bool verbose = false; + +using LAMMPS_NS::utils::split_words; + +namespace LAMMPS_NS { +using ::testing::StrEq; +using ::testing::MatchesRegex; + +class PythonPackageTest : public ::testing::Test { +protected: + LAMMPS *lmp; + Info *info; + + void SetUp() override + { + const char *args[] = {"PythonPackageTest", "-log", "none", "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_NE(lmp, nullptr); + info = new Info(lmp); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("units real"); + lmp->input->one("dimension 3"); + lmp->input->one("region box block -4 4 -4 4 -4 4"); + lmp->input->one("create_box 1 box"); + lmp->input->one("create_atoms 1 single 0.0 0.0 0.0 units box"); + lmp->input->one("create_atoms 1 single 1.9 -1.9 1.9999 units box"); + lmp->input->one("pair_style zero 2.0"); + lmp->input->one("pair_coeff * *"); + lmp->input->one("mass * 1.0"); + lmp->input->one("variable input_dir index " + INPUT_FOLDER); + if (!verbose) ::testing::internal::GetCapturedStdout(); + } + + void TearDown() override + { + if (!verbose) ::testing::internal::CaptureStdout(); + delete lmp; + if (!verbose) ::testing::internal::GetCapturedStdout(); + } +}; + +TEST_F(PythonPackageTest, python_invoke) +{ + if (!info->has_style("command","python")) GTEST_SKIP(); + // execute python function from file + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("python printnum file ${input_dir}/func.py"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ::testing::internal::CaptureStdout(); + lmp->input->one("python printnum invoke"); + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output, MatchesRegex("python.*2.25.*")); + + // execute another python function from same file + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("python printtxt exists"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ::testing::internal::CaptureStdout(); + lmp->input->one("python printtxt invoke"); + output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output, MatchesRegex("python.*sometext.*")); + + // execute python function that uses the LAMMPS python module + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("variable idx equal 2.25"); + lmp->input->one("python getidxvar input 1 SELF format p exists"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ::testing::internal::CaptureStdout(); + lmp->input->one("python getidxvar invoke"); + output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output, MatchesRegex("python.*2.25.*")); +} + + TEST_F(PythonPackageTest, python_variable) +{ + if (!info->has_style("command","python")) GTEST_SKIP(); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("variable sq python square"); + lmp->input->one("variable val index 1.5"); + lmp->input->one("python square input 1 v_val return v_sq format ff file ${input_dir}/func.py"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ::testing::internal::CaptureStdout(); + lmp->input->one("print \"${sq}\""); + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output, MatchesRegex("print.*2.25.*")); +} + +} // namespace LAMMPS_NS + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} diff --git a/unittest/tools/CMakeLists.txt b/unittest/tools/CMakeLists.txt new file mode 100644 index 0000000000..5ed9c55b57 --- /dev/null +++ b/unittest/tools/CMakeLists.txt @@ -0,0 +1,20 @@ + +# we use python 3's subprocess module to run the tools and check the output +if(CMAKE_VERSION VERSION_LESS 3.12) + find_package(PythonInterp 3.5) # Deprecated since version 3.12 + if(PYTHONINTERP_FOUND) + set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) + endif() +else() + find_package(Python3 COMPONENTS Interpreter) +endif() + +if(Python_EXECUTABLE) + if(BUILD_LAMMPS_SHELL) + add_test(NAME LammpsShell + COMMAND ${Python_EXECUTABLE} -u ${CMAKE_CURRENT_SOURCE_DIR}/test_lammps_shell.py -v + WORKING_DIRECTORY ${CMAKE_BINARY_DIR}) + endif() +else() + message(STATUS "Skipping Tests for LAMMPS tools: no suitable Python interpreter") +endif() diff --git a/unittest/tools/test_lammps_shell.py b/unittest/tools/test_lammps_shell.py new file mode 100644 index 0000000000..1768bcf753 --- /dev/null +++ b/unittest/tools/test_lammps_shell.py @@ -0,0 +1,151 @@ + +import os, re, subprocess, unittest + +# enable test mode +os.putenv('LAMMPS_SHELL_TESTING','1') + +shell_prompt_re = r"([^>]*LAMMPS Shell> ([a-z0-9_]+) *([a-z0-9_\.]+)?.*\n)+" +cmd_group_re = r"([^>]*LAMMPS Shell> ([a-z0-9_]+) +([a-z0-9]+) +([a-z0-9]+)? *([a-z/0-9]+)?.*\n)+" + +# +class LammpsShell(unittest.TestCase): + + def setUp(self): + self.proc = subprocess.Popen('./lammps-shell', + stdin=subprocess.PIPE, stdout=subprocess.PIPE) + + + def tearDown(self): + self.proc.kill() + + + def InputRunner(self,text): + """Test tab expansions""" + try: + [outs,errs] = self.proc.communicate(input=text, timeout=10) + self.timeout = 0 + except subprocess.TimeoutExpired: + self.proc.kill() + [outs,errs] = self.proc.communicate() + self.timeout = 1 + + return outs.decode('UTF-8') + + def testExpandClearHistory(self): + """Test expansion of a shell specific command""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'clear_his\t\n'), re.MULTILINE) + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"clear_history") + + def testExpandDimension(self): + """Test expansion of a LAMMPS command""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'dimens\t\n'), re.MULTILINE) + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"dimension") + + def testExpandPairStyle(self): + """Test expansion of a pair style""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'pair_st\t zer\t\n'), re.MULTILINE) + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"pair_style") + self.assertEqual(matches[0][2],"zero") + + def testExpandBondStyle(self): + """Test expansion of a bond style""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'bond_st\t zer\t\n'), re.MULTILINE) + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"bond_style") + self.assertEqual(matches[0][2],"zero") + + def testExpandAngleStyle(self): + """Test expansion of a angle style""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'angle_st\t zer\t\n'), re.MULTILINE) + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"angle_style") + self.assertEqual(matches[0][2],"zero") + + def testExpandDihedralStyle(self): + """Test expansion of a dihedral style""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'dihedral_st\t zer\t\n'), re.MULTILINE) + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"dihedral_style") + self.assertEqual(matches[0][2],"zero") + + def testExpandImproperStyle(self): + """Test expansion of a improper style""" + matches = re.findall(shell_prompt_re, self.InputRunner(b'improper_st\t zer\t\n'), re.MULTILINE) + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"improper_style") + self.assertEqual(matches[0][2],"zero") + + def testExpandComputeGroup(self): + """Test expansion of a group-ID and a compute command""" + matches = re.findall(cmd_group_re, self.InputRunner(b'compute test al\tcentro/at\t\n'), re.MULTILINE) + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"compute") + self.assertEqual(matches[0][2],"test") + self.assertEqual(matches[0][3],"all") + self.assertEqual(matches[0][4],"centro/atom") + + def testExpandFixGroup(self): + """Test expansion of a group-ID and a fix command""" + matches = re.findall(cmd_group_re, self.InputRunner(b'fix test al\tcontroll\t\n'), re.MULTILINE) + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"fix") + self.assertEqual(matches[0][2],"test") + self.assertEqual(matches[0][3],"all") + self.assertEqual(matches[0][4],"controller") + + def testExpandSource(self): + """Test expansion of a shell command and a file name""" + with open('.tmp.in.source', 'w') as out: + print('units real', file=out) + out.close() + matches = re.findall(shell_prompt_re, self.InputRunner(b'sour\t.tmp.in.sou\t\n'), re.MULTILINE) + os.remove('.tmp.in.source') + if self.timeout: + self.fail("Timeout") + else: + self.assertEqual(matches[0][1],"source") + self.assertEqual(matches[0][2],".tmp.in.source") + + def testHistory(self): + """Test history expansion""" + out = self.InputRunner(b'clear_history\nunits real\ndimension 2\n!!:p\n!-3:p\n!dim:p\n!uni:p\nprint !!:$\nprint !dim:1\n') + idx = 0 + if self.timeout: + self.fail("Timeout") + else: + lines = out.splitlines() + for line in lines: + if line.startswith('LAMMPS Shell>'): break + idx += 1 + + self.assertEqual(lines[idx+4],"dimension 2") + self.assertEqual(lines[idx+6],"units real") + self.assertEqual(lines[idx+8],"dimension 2") + self.assertEqual(lines[idx+10],"units real") + self.assertEqual(lines[idx+12],"real") + self.assertEqual(lines[idx+14],"2") + +########################### +if __name__ == "__main__": + unittest.main() diff --git a/unittest/utils/test_fmtlib.cpp b/unittest/utils/test_fmtlib.cpp index 7233d0ab1a..cf6c059df5 100644 --- a/unittest/utils/test_fmtlib.cpp +++ b/unittest/utils/test_fmtlib.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/utils/test_mempool.cpp b/unittest/utils/test_mempool.cpp index 11c5be50ee..c3032e8a96 100644 --- a/unittest/utils/test_mempool.cpp +++ b/unittest/utils/test_mempool.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/utils/test_tokenizer.cpp b/unittest/utils/test_tokenizer.cpp index 28656ef9c8..c5b0a7ea69 100644 --- a/unittest/utils/test_tokenizer.cpp +++ b/unittest/utils/test_tokenizer.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index 9a2c5eb4df..2c3da7b9df 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -1,6 +1,6 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "lmptype.h" +#include "pointers.h" #include "utils.h" #include "gmock/gmock.h" #include "gtest/gtest.h" @@ -524,11 +525,26 @@ TEST(Utils, path_basename) { #if defined(_WIN32) ASSERT_THAT(utils::path_basename("c:\\parent\\folder\\filename"), Eq("filename")); + ASSERT_THAT(utils::path_basename("folder\\"), Eq("")); + ASSERT_THAT(utils::path_basename("c:/parent/folder/filename"), Eq("filename")); #else ASSERT_THAT(utils::path_basename("/parent/folder/filename"), Eq("filename")); + ASSERT_THAT(utils::path_basename("/parent/folder/"), Eq("")); #endif } +TEST(Utils, path_dirname) +{ +#if defined(_WIN32) + ASSERT_THAT(utils::path_dirname("c:/parent/folder/filename"), Eq("c:/parent/folder")); + ASSERT_THAT(utils::path_dirname("c:\\parent\\folder\\filename"), Eq("c:\\parent\\folder")); + ASSERT_THAT(utils::path_dirname("c:filename"), Eq(".")); +#else + ASSERT_THAT(utils::path_dirname("/parent/folder/filename"), Eq("/parent/folder")); +#endif + ASSERT_THAT(utils::path_dirname("filename"), Eq(".")); +} + TEST(Utils, getsyserror) { #if defined(__linux__)