update Makefiles

lib/gpu/Makefile.aurora

@@ -0,0 +1,31 @@
+# /* ----------------------------------------------------------------------
+#  Generic Linux Makefile for OpenCL
+# ------------------------------------------------------------------------- */
+
+# which file will be copied to Makefile.lammps
+
+EXTRAMAKE = Makefile.lammps.opencl
+
+# OCL_TUNE = -DFERMI_OCL       # -- Uncomment for NVIDIA Fermi
+# OCL_TUNE = -DKEPLER_OCL    # -- Uncomment for NVIDIA Kepler
+# OCL_TUNE = -DCYPRESS_OCL   # -- Uncomment for AMD Cypress
+OCL_TUNE = -DGENERIC_OCL   # -- Uncomment for generic device
+
+# this setting should match LAMMPS Makefile
+# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
+
+LMP_INC = -DLAMMPS_SMALLBIG
+
+OCL_INC = -I/opt/intel/oneapi/compiler/latest/linux/include/sycl/ # Path to CL directory
+OCL_CPP = mpicxx -cxx=icpx -DCUDA_PROXY $(DEFAULT_DEVICE) -xHost -O2 -ffp-model=fast -qoverride-limits -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC) -DGERYON_NO_PROF
+OCL_LINK = -L/opt/intel/oneapi/compiler/latest/linux/lib/ -lOpenCL
+OCL_PREC = -D_SINGLE_DOUBLE
+
+BIN_DIR = ./
+OBJ_DIR = ./
+LIB_DIR = ./
+AR = ar
+BSH = /bin/sh
+
+include Opencl.makefile
+

src/MAKE/MACHINES/Makefile.aurora

@@ -0,0 +1,121 @@
+# aurora_kokkos = KOKKOS/SYCL, Intel Data Center Max (Ponte Vecchio) GPU, Intel Sapphire Rapids CPU, mpicxx compiler
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC =		mpicxx
+OPTFLAGS =      -DSHAKEATOMIC -DCOMMPARA  -xSAPPHIRERAPIDS -O2 -ffp-model=fast -qoverride-limits -qopt-zmm-usage=high
+CCFLAGS =	-qopenmp -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS)
+CCFLAGS +=      -I$(MKLROOT)/include
+SHFLAGS =	-fPIC
+DEPFLAGS =	-M
+
+LINK =		mpicxx
+LINKFLAGS =	-qopenmp $(OPTFLAGS)
+LIB =           -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
+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 -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 =  -DFFT_MKL -DFFT_SINGLE
+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

src/MAKE/MACHINES/Makefile.aurora_kokkos

@@ -8,11 +8,13 @@ SHELL = /bin/sh
 
 CC =		mpicxx
 CCFLAGS =	-g -O3 -DNDEBUG
+CCFLAGS +=      -fsycl-device-code-split=per_kernel
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
 LINK =		mpicxx
 LINKFLAGS =	-g -O3
+LINKFLAGS +=    -flink-huge-device-code -fsycl-max-parallel-link-jobs=64
 LIB = 
 SIZE =		size