Makefile.dpcpp

## AutoDock-GPU DPCPP Makefile
# Copyright (C) 2022 Intel Corporation

# ------------------------------------------------------
# Note that environment variables must be defined
# before compiling
# DEVICE?
# if DEVICE=CPU: CPU_INCLUDE_PATH?, CPU_LIBRARY_PATH?
# if DEVICE=GPU: GPU_INCLUDE_PATH?, GPU_LIBRARY_PATH?

# Choose Xe/DPC++ Device
# DEVICE=XeGPU
# ------------------------------------------------------
# Choose OpenCL device
# Valid values: CPU, GPU

DPCPP = icpx -fsycl
CPP = icpx -fsycl
UNAME := $(shell uname)

# Assume $ONEAPIPATH/setvars.sh has been run


ifeq ($(DEVICE), CPU)
	DEV =-DCPU_DEVICE
else ifeq ($(DEVICE), GPU)
	DEV =-DGPU_DEVICE
	ifeq ($(PLATFORM), NvGPU)
		DPCPP=clang++
		CPP=clang++
		IFLAGS=-fsycl -fsycl-targets=nvptx64-nvidia-cuda -fgpu-inline-threshold=100000 -Xsycl-target-backend --cuda-gpu-arch=sm_80 \
		-Xcuda-ptxas --verbose -Xcuda-ptxas --maxrregcount=64 \
		--cuda-path=${CUDA_TOOLKIT_ROOT_DIR}
	endif
endif

# ------------------------------------------------------
# Project directories
# opencl_lvs: wrapper for OpenCL APIs
COMMON_DIR=./common
HOST_INC_DIR=./host/inc
HOST_SRC_DIR=./host/src
KRNL_DIR=./dpcpp
KCMN_DIR=$(COMMON_DIR)
BIN_DIR=./bin
LIB_XeGPU = kernels.dp.o

TARGET := autodock
TOOL_TARGET := adgpu_analysis

IFLAGS+=-cl-fast-relaxed-math -cl-single-precision-constant
IFLAGS+=-I$(COMMON_DIR) -I$(HOST_INC_DIR) -I$(KRNL_DIR)
# set DPCT_INCUDE_PATH in the environment if DPCT helper functions are used for SYCL on non Intel platforms
ifdef DPCT_INCLUDE_PATH
	IFLAGS+=-I$(DPCT_INCLUDE_PATH)
endif
LFLAGS=-Wl,-rpath=$(GPU_LIBRARY_PATH):$(CPU_LIBRARY_PATH)
CFLAGS= $(IFLAGS) $(LFLAGS)
TOOL_CFLAGS=-std=c++17 -I$(COMMON_DIR) -I$(HOST_INC_DIR)

ifeq ($(DEVICE), CPU)
	TARGET:=$(TARGET)_cpu
else ifeq ($(DEVICE), GPU)
	NWI=-DN64WI
	TARGET:=$(TARGET)_xegpu
endif

ifeq ($(OVERLAP), ON)
	PIPELINE=-DUSE_PIPELINE -fopenmp
endif


BIN := $(wildcard $(TARGET)*)

# ------------------------------------------------------
# Number of work-items (wi)
# Valid values: 32, 64, 128, 256
NUMWI=

ifeq ($(NUMWI), 8)
	NWI=-DN8WI
	TARGET:=$(TARGET)_8wi
else ifeq ($(NUMWI), 16)
	NWI=-DN16WI
	TARGET:=$(TARGET)_16wi
else ifeq ($(NUMWI), 32)
	NWI=-DN32WI
	TARGET:=$(TARGET)_32wi
else ifeq ($(NUMWI), 64)
	NWI=-DN64WI
	TARGET:=$(TARGET)_64wi
else ifeq ($(NUMWI), 128)
	NWI=-DN128WI
	TARGET:=$(TARGET)_128wi
else ifeq ($(NUMWI), 256)
		NWI=-DN256WI
		TARGET:=$(TARGET)_256wi
else ifeq ($(NUMWI), 512)
		NWI=-DN512WI
		TARGET:=$(TARGET)_512wi
else ifeq ($(NUMWI), 1024)
		NWI=-DN1024WI
		TARGET:=$(TARGET)_1024wi
else
	ifeq ($(DEVICE), CPU)
		NWI=-DN16WI
		TARGET:=$(TARGET)_16wi
	else ifeq ($(DEVICE), GPU)
		NWI=-DN64WI
		TARGET:=$(TARGET)_64wi
	endif
endif

# ------------------------------------------------------
# Configuration
# FDEBUG (full) : enables debugging on both host + device
# LDEBUG (light): enables debugging on host
# RELEASE
CONFIG=RELEASE
#CONFIG=FDEBUG

ifeq ($(CONFIG),FDEBUG)
	OPT =-g -Wall -DDOCK_DEBUG
	ifeq ($(DEVICE), GPU)
	# for AOT compile and debug
	#	OPT+=-fsycl-targets=spir64_gen-unknown-unknown-sycldevice -Xs "-device ats -internal_options -cl-kernel-debug-enable -options -cl-opt-disable"
	# for AOT compile
	#	OPT+=-fsycl-targets=spir64_gen-unknown-unknown-sycldevice -Xs "-device ats"
	endif    
else ifeq ($(CONFIG),FDEBUG_VTUNE)
	OPT =-g -Wall -DDOCK_DEBUG -gline-tables-only -fdebug-info-for-profiling
else ifeq ($(CONFIG),LDEBUG_VTUNE)
	OPT =-g -Wall -gline-tables-only -fdebug-info-for-profiling	
else ifeq ($(CONFIG),LDEBUG)
	OPT =-g -Wall 
else ifeq ($(CONFIG),RELEASE)
	OPT =-O3
	ifeq ($(PLATFORM),PVC)
		OPT+=-fsycl-targets=spir64_gen -Xs "-device 0x0BD6 -revision_id 7"
	else ifeq ($(PLATFORM),ICX)
		OPT+=-fsycl-targets=spir64_gen -Xs "-device icllp"
	endif
else
	OPT =
endif

# ------------------------------------------------------
# Reproduce results (remove randomness)
REPRO=NO

ifeq ($(REPRO),YES)
	REP =-DREPRO
else
	REP =
endif
# ------------------------------------------------------

#all: otool odock
all: odock

check-env-dev:
	@if test -z "$$DEVICE"; then \
		echo "Please set DEVICE to either CPU, GPU, CUDA, XeGPU, or OCLGPU to build docking software."; \
		exit 1; \
	else \
		if [ "$$DEVICE" = "CPU" ]; then \
			echo "DEVICE is set to $$DEVICE"; \
		else \
			if [ "$$DEVICE" = "GPU" ]; then \
				echo "DEVICE is set to $$DEVICE"; \
			else \
				echo "DEVICE value is invalid. Please set DEVICE to either CPU, GPU, XeGPU or OCLGPU"; \
				exit 1; \
			fi; \
		fi; \
	fi; \
	echo " "

check-env-cpu:
	@if test -z "$$CPU_INCLUDE_PATH"; then \
		echo "CPU_INCLUDE_PATH is undefined"; \
	else \
		echo "CPU_INCLUDE_PATH is set to $$CPU_INCLUDE_PATH"; \
	fi; \
	if test -z "$$CPU_LIBRARY_PATH"; then \
		echo "CPU_LIBRARY_PATH is undefined"; \
	else \
		echo "CPU_LIBRARY_PATH is set to $$CPU_LIBRARY_PATH"; \
	fi; \
	echo " "

check-env-gpu:
	@if test -z "$$GPU_INCLUDE_PATH"; then \
		echo "GPU_INCLUDE_PATH is undefined"; \
	else \
		echo "GPU_INCLUDE_PATH is set to $$GPU_INCLUDE_PATH"; \
	fi; \
	if test -z "$$GPU_LIBRARY_PATH"; then \
		echo "GPU_LIBRARY_PATH is undefined"; \
	else \
		echo "GPU_LIBRARY_PATH is set to $$GPU_LIBRARY_PATH"; \
	fi; \
	echo " "

check-env-all: check-env-dev check-env-cpu check-env-gpu

# ------------------------------------------------------
# Printing out its git version hash

GIT_VERSION := $(shell ./version_string.sh)

CFLAGS+=-DAD_VERSION=\"$(GIT_VERSION)\"
TOOL_CFLAGS+=-DAD_VERSION=\"$(GIT_VERSION)\"

# ------------------------------------------------------

link-code:
	ln -sf performdocking.h.dpcpp $(HOST_INC_DIR)/performdocking.h
	ln -sf performdocking.cpp.dpcpp $(HOST_SRC_DIR)/performdocking.cpp

unlink-code:
	rm -f $(HOST_INC_DIR)/performdocking.h $(HOST_SRC_DIR)/performdocking.cpp

kernels: $(KERNEL_SRC)
	$(DPCPP) $(NWI) $(REP) $(DPCPP_FLAGS) $(IFLAGS) $(OPT) $(DPCPP_INCLUDES) -c $(KRNL_DIR)/kernels.dp.cpp

otool: unlink-code
	@echo "Building" $(TOOL_TARGET) "..."
	$(CPP) \
	$(shell ls $(HOST_SRC_DIR)/*.cpp) \
	$(TOOL_CFLAGS) \
	-o$(BIN_DIR)/$(TOOL_TARGET) \
	$(PIPELINE) $(OPT) -DTOOLMODE $(REP)

odock: check-env-all kernels link-code
	@echo "Building" $(TARGET) "..."
	$(CPP) \
	$(shell ls $(HOST_SRC_DIR)/*.cpp) \
	$(CFLAGS) \
	$(LIB_XeGPU) \
	-o$(BIN_DIR)/$(TARGET) \
	$(DEV) $(NWI) $(PIPELINE) $(OPT) $(DD) $(REP) $(KFLAGS)

# Example
# 1ac8: for testing gradients of translation and rotation genes
# 7cpa: for testing gradients of torsion genes (15 torsions) 
# 3tmn: for testing gradients of torsion genes (1 torsion)

PDB      := 3ce3
NRUN     := 100
NGEN     := 27000
POPSIZE  := 150
TESTNAME := test
TESTLS   := sw

test: odock
	$(BIN_DIR)/$(TARGET) \
	-ffile ./input/$(PDB)/derived/$(PDB)_protein.maps.fld \
	-lfile ./input/$(PDB)/derived/$(PDB)_ligand.pdbqt \
	-nrun $(NRUN) \
	-ngen $(NGEN) \
	-psize $(POPSIZE) \
	-resnam $(TESTNAME) \
	-gfpop 0 \
	-lsmet $(TESTLS)

ASTEX_PDB := 2bsm
ASTEX_NRUN:= 10
ASTEX_POPSIZE := 10
ASTEX_TESTNAME := test_astex
ASTEX_LS := sw

astex: odock
	$(BIN_DIR)/$(TARGET) \
	-ffile ./input_tsri/search-set-astex/$(ASTEX_PDB)/protein.maps.fld \
	-lfile ./input_tsri/search-set-astex/$(ASTEX_PDB)/flex-xray.pdbqt \
	-nrun $(ASTEX_NRUN) \
	-psize $(ASTEX_POPSIZE) \
	-resnam $(ASTEX_TESTNAME) \
	-gfpop 1 \
	-lsmet $(ASTEX_LS)

#	$(BIN_DIR)/$(TARGET) -ffile ./input_tsri/search-set-astex/$(ASTEX_PDB)/protein.maps.fld -lfile ./input_tsri/search-set-astex/$(ASTEX_PDB)/flex-xray.pdbqt -nrun $(ASTEX_NRUN) -psize $(ASTEX_POPSIZE) -resnam $(ASTEX_TESTNAME) -gfpop 1 | tee ./input_tsri/search-set-astex/intrapairs/$(ASTEX_PDB)_intrapair.txt

clean:
	rm -f $(HOST_INC_DIR)/performdocking.h $(HOST_SRC_DIR)/performdocking.cpp