Linux-x86-64-gfortran-opencl.psmp

# Tested with: GFortran 9.4.0, Intel MPI, Intel MKL,
#              LIBINT 2.6.0, LIBXC 5.1.6, ELPA 2021.05.002,
#              PLUMED 2.7.2, LIBXSMM

CC          = mpicc
FC          = mpifort
LD          = mpifort
AR          = gcc-ar -r

GPUVER      = P100
OFFLOAD_TARGET = opencl

GNU_PATH   ?= $(HOME)
MPI_PATH   ?= $(GNU_PATH)

include       $(MPI_PATH)/plumed2/gnu/lib/plumed/src/lib/Plumed.inc.static

BLAS_INC    = $(MKLROOT)/include
BLAS_LIB    = -Wl,--start-group \
                $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
                $(MKLROOT)/lib/intel64/libmkl_gf_lp64.a \
                $(MKLROOT)/lib/intel64/libmkl_core.a \
                $(MKLROOT)/lib/intel64/libmkl_gnu_thread.a \
                $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a \
              -Wl,--end-group

# ELPA 2021.05.002
ELPA_INC    = $(MPI_PATH)/elpa/gnu/include/elpa
ELPA_LIB    = $(MPI_PATH)/elpa/gnu/lib

LIBINT_INC  = $(GNU_PATH)/libint/gnu/include
LIBINT_LIB  = $(GNU_PATH)/libint/gnu/lib

LIBXC_INC   = $(GNU_PATH)/libxc/gnu/include
LIBXC_LIB   = $(GNU_PATH)/libxc/gnu/lib

LIBXSMM_INC = $(GNU_PATH)/libxsmm/include
LIBXSMM_LIB = $(GNU_PATH)/libxsmm/lib

CFLAGS      = -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=native -mtune=native

DFLAGS     += -D__DBCSR_ACC
DFLAGS     += -D__ELPA
DFLAGS     += -D__MKL -D__FFTW3
DFLAGS     += -D__LIBINT -D__MAX_CONTR=4
DFLAGS     += -D__LIBXC
DFLAGS     += -D__LIBXSMM
DFLAGS     += -D__PLUMED2
DFLAGS     += -D__parallel
DFLAGS     += -D__SCALAPACK
#DFLAGS     += -D__CHECK_DIAG

FCFLAGS     = $(CFLAGS) $(DFLAGS)
FCFLAGS    += -fbacktrace
FCFLAGS    += -ffree-form
FCFLAGS    += -ffree-line-length-none
FCFLAGS    += -fno-omit-frame-pointer
FCFLAGS    += -std=f2008
FCFLAGS    += -I$(BLAS_INC) -I$(BLAS_INC)/fftw
FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
FCFLAGS    += -I$(LIBINT_INC)
FCFLAGS    += -I$(LIBXC_INC)
FCFLAGS    += -I$(LIBXSMM_INC)

LDFLAGS     = $(CFLAGS) -static-libgfortran

LIBS        = $(PLUMED_DEPENDENCIES) -lz
LIBS       += $(ELPA_LIB)/libelpa.a
LIBS       += $(LIBXC_LIB)/libxcf03.a
LIBS       += $(LIBXC_LIB)/libxc.a
LIBS       += $(LIBINT_LIB)/libint2.a
LIBS       += $(LIBXSMM_LIB)/libxsmmf.a
LIBS       += $(LIBXSMM_LIB)/libxsmm.a
LIBS       += $(BLAS_LIB)
LIBS       += -ldl -lstdc++

# collect header and/or library from non-default location
ifeq (,$(CUDATOOLKIT_HOME))
  CUDATOOLKIT_HOME := $(NVSDKCOMPUTE_ROOT)
endif
ifeq (,$(CUDATOOLKIT_HOME))
  NVCC := $(call which,nvcc)
  CUDATOOLKIT_HOME := $(if $(NVCC),$(abspath $(dir $(NVCC))/..))
endif
ifneq (,$(CUDATOOLKIT_HOME))
  LDFLAGS += -L$(CUDATOOLKIT_HOME)/lib64
  LDFLAGS += -Wl,-rpath=$(CUDATOOLKIT_HOME)/lib64
endif
LIBS += -lOpenCL