# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxNV\" \
-DMPI -DMPI_INPLACE -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Dtbdyn \
-Dqd_emulate \
-Dfock_dblbuf \
-D_OPENMP \
-DACC_OFFLOAD \
-DNVCUDA \
-DUSENCCL
CPP = nvfortran -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $*$(FUFFIX) > $*$(SUFFIX)
# N.B.: you might need to change the cuda-version here
# to one that comes with your NVIDIA-HPC SDK
CC = mpicc -acc -gpu=cc60,cc70,cc80,cuda11.8 -mp
FC = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.8 -mp
FCL = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.8 -mp -c++libs
FREE = -Mfree
FFLAGS = -Mbackslash -Mlarge_arrays
OFLAG = -fast
DEBUG = -Mfree -O0 -traceback
LLIBS = -cudalib=cublas,cusolver,cufft,nccl -cuda
# Redefine the standard list of O1 and O2 objects
SOURCE_O1 := pade_fit.o minimax_dependence.o wave_window.o
SOURCE_O2 := pead.o
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = $(CC)
CFLAGS_LIB = -O -w
FFLAGS_LIB = -O1 -Mfixed
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = nvc++ --no_warnings
##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# When compiling on the target machine itself , change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -tp host
FFLAGS += $(VASP_TARGET_CPU)
# Specify your NV HPC-SDK installation (mandatory)
#... first try to set it automatically
NVROOT =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
# If the above fails, then NVROOT needs to be set manually
#NVHPC ?= /opt/nvidia/hpc_sdk
#NVVERSION = 21.11
#NVROOT = $(NVHPC)/Linux_x86_64/$(NVVERSION)
## Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
#OFLAG_IN = -fast -Mwarperf
#SOURCE_IN := nonlr.o
# Software emulation of quadruple precsion (mandatory)
QD ?= $(NVROOT)/compilers/extras/qd
LLIBS += -L$(QD)/lib -lqdmod -lqd
INCS += -I$(QD)/include/qd
# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
MKLROOT ?= /path/to/your/mkl/installation
#MKLLIBS = -Mmkl
MKLLIBS = -lmkl_intel_lp64 -lmkl_pgi_thread -lmkl_core -pgf90libs -mp -lpthread -lm -ldl
# If you want to use scaLAPACK from MKL
LLIBS_MKL = -L$(MKLROOT)/lib -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 $(MKLLIBS)
# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
# Comment out the two lines below if you want to use scaLAPACK from MKL instead
#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
#LLIBS_MKL = -L$(SCALAPACK_ROOT)/lib -lscalapack $(MKLLIBS)
LLIBS += $(LLIBS_MKL)
INCS += -I$(MKLROOT)/include/fftw
# Use cusolvermp (optional)
# supported as of NVHPC-SDK 24.1 (and needs CUDA-11.8)
#CPP_OPTIONS+= -DCUSOLVERMP -DCUBLASMP
#LLIBS += -cudalib=cusolvermp,cublasmp -lnvhpcwrapcal
# HDF5-support (optional but strongly recommended, and mandatory for some features)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /path/to/your/hdf5/installation
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (hardly any benefit for the OpenACC GPU port, especially in combination with MKL's FFTs)
#CPP_OPTIONS+= -Dsysv
#FCL += fftlib.o
#CXX_FFTLIB = nvc++ -mp --no_warnings -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS += fftlib
#LLIBS += -ldl
# For machine learning library vaspml (experimental)
#CPP_OPTIONS += -Dlibvaspml
#CPP_OPTIONS += -DVASPML_USE_CBLAS
#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3
#CXX_ML = mpic++ -mp
#CXXFLAGS_ML = -O3 -std=c++17 -Wall -Wextra
#INCLUDE_ML =
makefile.include
