Makefile.OpenCL

# AutoDock-GPU OpenCL Makefile

# ------------------------------------------------------
# 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 OpenCL device
# Valid values: CPU, GPU

CPP = g++
LIB_OPENCL = -lOpenCL
UNAME := $(shell uname)

ifeq ($(UNAME), Darwin)
CPP = clang++
# In case ScoreP (for profiling/tracing) is used,
# need to link to a *.dylib for instrumentation
ifneq (,$(findstring scorep,$(CPP)))
# We're assuming that if the user sets the library
# path there is a libOpenCL.so/dylib in it,
# otherwise, we'll create a symbolic link from the
# framework to link against
ifeq ($(GPU_LIBRARY_PATH),)
$(shell ln -sf /System/Library/Frameworks/OpenCL.framework/OpenCL ./libOpenCL.dylib)
LIB_OPENCL = -L./ -lOpenCL
endif
else
ifeq ($(GPU_LIBRARY_PATH),)
GPU_LIBRARY_PATH=/Applications/Xcode.app/Contents/Developer/Platforms/MacOSX.platform/Developer/SDKs/MacOSX.sdk/System/Library/Frameworks
endif
# in the normal case we can just include the framework
LIB_OPENCL = -F$(GPU_LIBRARY_PATH) -framework OpenCL -Wno-nullability-completeness-on-arrays
endif
endif

ifeq ($(DEVICE), CPU)
	DEV =-DCPU_DEVICE
	OCLA_INC_PATH=$(CPU_INCLUDE_PATH)
	OCLA_LIB_PATH=$(CPU_LIBRARY_PATH)
else ifeq ($(DEVICE), GPU)
	DEV =-DGPU_DEVICE
	OCLA_INC_PATH=$(GPU_INCLUDE_PATH)
	OCLA_LIB_PATH=$(GPU_LIBRARY_PATH)
endif
DEV += -DUSE_OPENCL

# ------------------------------------------------------
# Project directories
# opencl_lvs: wrapper for OpenCL APIs
COMMON_DIR=./common
OCL_INC_DIR=./wrapcl/inc
OCL_SRC_DIR=./wrapcl/src
HOST_INC_DIR=./host/inc
HOST_SRC_DIR=./host/src
KRNL_DIR=./device
KCMN_DIR=$(COMMON_DIR)
BIN_DIR=./bin

TARGET := autodock
TOOL_TARGET := adgpu_analysis

IFLAGS=-I$(COMMON_DIR) -I$(OCL_INC_DIR) -I$(HOST_INC_DIR) -I$(KRNL_DIR) -I$(OCLA_INC_PATH)
LFLAGS=-L$(OCLA_LIB_PATH)
CFLAGS=-std=c++17 $(IFLAGS) $(LFLAGS)
TOOL_CFLAGS=-std=c++17 -I$(COMMON_DIR) -I$(HOST_INC_DIR)

# Host sources
OCL_SRC=$(wildcard $(OCL_SRC_DIR)/*.cpp)

# Device sources
KRNL_MAIN=calcenergy.cl
KRNL_SRC=$(KRNL_DIR)/$(KRNL_MAIN)
# Kernel names
K1_NAME="gpu_calc_initpop"
K2_NAME="gpu_sum_evals"
K3_NAME="perform_LS"
K4_NAME="gpu_gen_and_eval_newpops"
K5_NAME="gradient_minSD"
K6_NAME="gradient_minFire"
K7_NAME="gradient_minAD"
K_NAMES=-DK1=$(K1_NAME) -DK2=$(K2_NAME) -DK3=$(K3_NAME) -DK4=$(K4_NAME) -DK5=$(K5_NAME) -DK6=$(K6_NAME) -DK7=$(K7_NAME)
# Kernel flags
KFLAGS=-DKRNL_SOURCE=$(KRNL_DIR)/$(KRNL_MAIN) -DKRNL_DIRECTORY=$(KRNL_DIR) -DKCMN_DIRECTORY=$(KCMN_DIR) $(K_NAMES)

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

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

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

# ------------------------------------------------------
# Number of work-items (wi)
# Valid values: 16, 32, 64, 128
NUMWI=

ifeq ($(NUMWI), 1)
	NWI=-DN1WI
	TARGET:=$(TARGET)_1wi
else ifeq ($(NUMWI), 2)
	NWI=-DN2WI
	TARGET:=$(TARGET)_2wi
else ifeq ($(NUMWI), 4)
	NWI=-DN4WI
	TARGET:=$(TARGET)_4wi
else 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 ($(DEVICE), CPU)
		NWI=-DN16WI
		TARGET:=$(TARGET)_16wi
	else ifeq ($(DEVICE), GPU)
		NWI=-DN128WI
		TARGET:=$(TARGET)_128wi
	endif
endif

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

OCL_DEBUG_BASIC=-DPLATFORM_ATTRIBUTES_DISPLAY\
	      -DCMD_QUEUE_PROFILING_ENABLE \
	        -DDEVICE_ATTRIBUTES_DISPLAY

OCL_DEBUG_ALL=$(OCL_DEBUG_BASIC) \
	      -DCONTEXT_INFO_DISPLAY \
	      -DCMD_QUEUE_INFO_DISPLAY \
	      -DCMD_QUEUE_PROFILING_ENABLE \
	      -DPROGRAM_INFO_DISPLAY \
	      -DPROGRAM_BUILD_INFO_DISPLAY \
	      -DKERNEL_INFO_DISPLAY \
	      -DKERNEL_WORK_GROUP_INFO_DISPLAY \
	      -DBUFFER_OBJECT_INFO_DISPLAY
ifneq ($(UNAME), Darwin) # out of order queues don't work on Mac OS X
OCL_DEBUG_ALL += -DCMD_QUEUE_OUTORDER_ENABLE
endif

ifeq ($(CONFIG),FDEBUG)
	OPT =-O0 -g3 -Wall $(OCL_DEBUG_ALL) -DDOCK_DEBUG
else ifeq ($(CONFIG),LDEBUG)
	OPT =-O0 -g3 -Wall $(OCL_DEBUG_BASIC)
else ifeq ($(CONFIG),RELEASE)
	OPT =-O3
else
	OPT =
endif

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

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

all: otool odock

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

# ------------------------------------------------------
# Priting out its git version hash

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

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

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

# Tool host sources

# Host sources

stringify:
	./stringify_ocl_krnls.sh

otool:
	@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 stringify
	@echo "Building" $(TARGET) "..."
	$(CPP) \
	$(OCL_SRC) $(shell ls $(HOST_SRC_DIR)/*.cpp) \
	$(CFLAGS) \
	$(LIB_OPENCL) \
	-o$(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   := ad

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)

.PHONY: clean