Makefile.inc

###########################################################################
#
# potfit - open-source force-matching
#
# Copyright 2002-2018 - the potfit development team
#
# https://www.potfit.net/
#
###########################################################################
#
#   This file is part of potfit.
#
#   potfit is free software; you can redistribute it and/or modify
#   it under the terms of the GNU General Public License as published by
#   the Free Software Foundation; either version 2 of the License, or
#   (at your option) any later version.
#
#   potfit is distributed in the hope that it will be useful,
#   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.
#
#   You should have received a copy of the GNU General Public License
#   along with potfit; if not, see <http://www.gnu.org/licenses/>.
#
###########################################################################
#
# Customizing this Makefile
#
# As potfit supports a large number of compile options, you will have to
# compile potfit freqently. Before doing so, however, you must check whether
# the settings in this Makefile fit your needs. You possibly have to
# customize these setttings. Before you can do that, we have to explain
# a bit how the compilation process works.
#
# The compilation process requires the SYSTEM variable in the Makefile to be
# set to any of the predefined values. It specifies what system you have, and
# what compiler you are using. The flags for the compiler and the linker
# are then selected as a function of this variable.
#
# Another important ingredient is the parallelization method, which is
# determined from the make target. The parallelization method is stored
# in the variable PARALLEL, which takes as value SERIAL or MPI.
#
# Depending on the value of ${SYSTEM}, a number of variables must be
# set, from which everything else is constructed.
#
# CC_SERIAL defines the compiler for serial compilation, CC_MPI the one
# to be used for parallelization
#
# BIN_DIR defines the directory where the potfit binary is put. Note that
# this directory must exist.
#
# The compilation options are stored in the variable CFLAGS.
# The initial value of CFLAGS is set to the variable FLAGS,
# which can be given on the command line.
#
# If the option debug was specified, ${DEBUG_FLAGS} is then appended
# to ${CFLAGS}, otherwise ${OPT_FLAGS}. If the option prof was specified
# (for profiling), ${PROF_FLAGS} is also appended to ${CFLAGS}. However,
# before appending ${OPT_FLAGS} or ${DEBUG_FLAGS} to ${CFLAGS}, some
# parallelization specific flags are appended to them:
#
#   OPT_FLAGS   += ${${PARALLEL}_FLAGS} ${OPT_${PARALLEL}_FLAGS}
#   DEBUG_FLAGS += ${${PARALLEL}_FLAGS} ${DEBUG_${PARALLEL}_FLAGS}
#
# If any of these variables is not defined, it is assumed to be empty.
# This setup should provide sufficient flexibility to set one's favorite
# flags, depending on parallelization, profiling, and optimization/debugging.
#
# Similarly, the link libraries are stored in the variable LIBS,
# to which ${${PARALLEL}_LIBS} and possibly ${PROF_LIBS} (for profiling)
# is appended.
#
# You may have to change the setting for an existing value of SYSTEM.
# or you have to add support for a new value of SYSTEM. The latter is
# best done by using the folloing template for SYSTEM=custom:
#
# ifeq (custom,${SYSTEM})
#   CC_SERIAL		= serial-compiler
#   CC_MPI		= MPI-compiler
#   OMPI_CC      	= compiler for mpicc
#   OMPI_CLINKER 	= linker for mpicc
#   OPT_FLAGS		+= generic flags for optimization
#   DEBUG_FLAGS		+= generic flags for debugging
#   PROF_FLAGS		+= flags for profiling
#   PROF_LIBS		+= libraries for profiling
#   LFLAGS_SERIAL 	+= flags for serial linking
#   LFLAGS_MPI 		+= flags for MPI linking
#   export        MPICH_CC MPICH_CLINKER
# endif
#
# Variables remaining empty need not be mentioned.
#
############################################################################

SHELL = /bin/bash

###########################################################################
#
#  Adjust these variables to your system
#
###########################################################################

# Currently the following SYSTEMs are available:
# x86_64-icc        64bit Intel Compiler
# x86_64-gcc        64bit GNU Compiler
# x86_64-clang      64bit LLVM Compiler
# i686-icc          32bit Intel Compiler
# i686-gcc          32bit GNU Compiler

SYSTEM = x86_64-gcc

# Base directory of your installation of the MKL

MKLDIR      = /opt/intel/composer_xe_2015.1.133/mkl

###########################################################################
#
#  Do not change anything below unless you know what you are doing
#
###########################################################################

uname_S := $(shell sh -c 'uname -s 2>/dev/null || echo not')
#uname_M := $(shell sh -c 'uname -m 2>/dev/null || echo not')
#uname_O := $(shell sh -c 'uname -o 2>/dev/null || echo not')
#uname_R := $(shell sh -c 'uname -r 2>/dev/null || echo not')
#uname_P := $(shell sh -c 'uname -p 2>/dev/null || echo not')
#uname_V := $(shell sh -c 'uname -v 2>/dev/null || echo not')

ifeq (${uname_S},Darwin)
  TARGET = MACOS
else
  TARGET = LINUX
endif

ifneq (,$(strip $(findstring mkl,${MAKETARGET})))
  MATH_LIB = MKL
else
  ifeq (${TARGET},MACOS)
    # accelerate is the default for Mac OS
    MATH_LIB = __ACCELERATE__
  else
    MATH_LIB = MKL
  endif
endif

############################################################################
#
#  flags for 64bit
#
############################################################################

ifeq (x86_64-icc,${SYSTEM})
  # compiler
  CC_SERIAL     = icc
  CC_MPI        = mpicc
  OMPI_CC       = icc
  OMPI_CLINKER  = icc

  # general optimization flags
  OPT_FLAGS     += -fast -xHost -std=c99

  # profiling and debug flags
  PROF_FLAGS    += --profile-functions
  PROF_LIBS     += --profile-functions
  DEBUG_FLAGS   += -g -Wall -std=c99

ifeq (${MATH_LIB},__ACCELERATE__)
  LIBS += -framework Accelerate
else ifeq (${MATH_LIB},MKL)
  CINCLUDE      += -I${MKLDIR}/include
  LIBS          += -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \
                   -lmkl_core -Wl,--end-group -lpthread
endif

endif # x86_64-icc

ifeq (x86_64-gcc,${SYSTEM})
  # compiler
  CC_SERIAL     = gcc
  CC_MPI        = mpicc
  OMPI_CC       = gcc
  OMPI_CLINKER  = gcc

  # general optimization flags
  OPT_FLAGS     += -m64 -O3 -march=native -std=c99

  # profiling and debug flags
  PROF_FLAGS    += -m64 -g3 -pg
  PROF_LIBS     += -m64 -g3 -pg
  DEBUG_FLAGS   += -m64 -g3 -Wall -Werror -pedantic -std=c99
  ASAN_FLAGS    += -g -fsanitize=address -fno-omit-frame-pointer
  ASAN_LFLAGS   = -g -fsanitize=address

ifeq (${MATH_LIB},__ACCELERATE__)
  OPT_FLAGS    += -Wa,-q
  LIBS += -framework Accelerate
else ifeq (${MATH_LIB},MKL)
  CINCLUDE      += -I${MKLDIR}/include
  LIBS          += -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core \
                   -Wl,--end-group -lpthread -Wl,--as-needed
endif

endif # x86_64-gcc

ifeq (x86_64-clang,${SYSTEM})
  # compiler
  CC_SERIAL     = clang
  CC_MPI        = mpicc
  OMPI_CC       = clang
  OMPI_CLINKER  = clang

  # general optimization flags
  OPT_FLAGS     += -O3 -march=native -std=c99

  # profiling and debug flags
  PROF_FLAGS    += -g
  PROF_LIBS     += -g
  DEBUG_FLAGS   += -g -Wall -Werror -pedantic -std=c99
  ASAN_FLAGS    += -g -fsanitize=address -fno-omit-frame-pointer
  ASAN_LFLAGS   = -g -fsanitize=address

ifeq (${MATH_LIB},__ACCELERATE__)
  LIBS += -framework Accelerate
else ifeq (${MATH_LIB},MKL)
  CINCLUDE      += -I${MKLDIR}/include
  LIBS          += -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core \
                   -Wl,--end-group -lpthread -Wl,--as-needed
endif

endif # x86_64-clang

###########################################################################
#
#  flags for 32bit
#
###########################################################################

ifeq (i686-icc,${SYSTEM})
  # compiler
  CC_SERIAL     = icc
  CC_MPI        = mpicc
  OMPI_CC       = icc
  OMPI_CLINKER  = icc

  # general optimization flags
  OPT_FLAGS     += -fast -xHost -std=c99

  # profiling and debug flags
  PROF_FLAGS    += -prof-gen
  PROF_LIBS     += -prof-gen
  DEBUG_FLAGS   += -g -Wall -std=c99

ifeq (${MATH_LIB},__ACCELERATE__)
  LIBS += -framework Accelerate
else ifeq (${MATH_LIB},MKL)
  CINCLUDE      += -I${MKLDIR}/include
  LIBS          += -Wl,--start-group -lmkl_intel -lmkl_sequential -lmkl_core \
                   -Wl,--end-group -lpthread
endif

endif # i686-icc

ifeq (i686-gcc,${SYSTEM})
  # compiler
  CC_SERIAL     = gcc
  CC_MPI        = mpicc
  OMPI_CC       = gcc
  OMPI_CLINKER  = gcc

  # general optimization flags
  OPT_FLAGS     += -m32 -O3 -march=native -Wno-unused -std=c99
  LIBS          += -m32

  # profiling and debug flags
  PROF_FLAGS    += -m32 -g3 -pg
  PROF_LIBS     += -m32 -g3 -pg
  DEBUG_FLAGS   += -m32 -g3 -Wall -std=c99

ifeq (${MATH_LIB},__ACCELERATE__)
  LIBS += -framework Accelerate
else ifeq (${MATH_LIB},MKL)
  CINCLUDE      += -I${MKLDIR}/include
  LIBS          += -Wl,--start-group -lmkl_intel -lmkl_sequential -lmkl_core \
                   -Wl,--end-group -lpthread -Wl,--as-needed
endif

endif # i686-gcc