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108 lines
3.5 KiB
Plaintext
108 lines
3.5 KiB
Plaintext
# Default precompiler options
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CPP_OPTIONS = -DHOST=\"LinuxNV\" \
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-DMPI -DMPI_INPLACE -DMPI_BLOCK=8000 -Duse_collective \
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-DscaLAPACK \
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-DCACHE_SIZE=4000 \
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-Davoidalloc \
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-Dvasp6 \
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-Duse_bse_te \
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-Dtbdyn \
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-Dqd_emulate \
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-Dfock_dblbuf \
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-D_OPENMP \
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-D_OPENACC \
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-DUSENCCL -DUSENCCLP2P -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj
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CPP = nvfortran -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $*$(FUFFIX) > $*$(SUFFIX)
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# N.B.: you might need to change the cuda-version here
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# to one that comes with your NVIDIA-HPC SDK
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FC = mpif90 -acc -gpu=@cudaCapabilities@ -mp
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FCL = mpif90 -acc -gpu=@cudaCapabilities@ -mp -c++libs
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FREE = -Mfree
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FFLAGS = -Mbackslash -Mlarge_arrays
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OFLAG = -fast
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DEBUG = -Mfree -O0 -traceback
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OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
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LLIBS = -cudalib=cublas,cusolver,cufft,nccl -cuda
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# Redefine the standard list of O1 and O2 objects
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SOURCE_O1 := pade_fit.o minimax_dependence.o
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SOURCE_O2 := pead.o
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# For what used to be vasp.5.lib
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CPP_LIB = $(CPP)
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FC_LIB = nvfortran
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CC_LIB = nvc -w
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CFLAGS_LIB = -O
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FFLAGS_LIB = -O1 -Mfixed
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FREE_LIB = $(FREE)
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OBJECTS_LIB = linpack_double.o getshmem.o
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# For the parser library
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CXX_PARS = nvc++ --no_warnings
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##
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## Customize as of this point! Of course you may change the preceding
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## part of this file as well if you like, but it should rarely be
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## necessary ...
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##
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# When compiling on the target machine itself , change this to the
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# relevant target when cross-compiling for another architecture
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VASP_TARGET_CPU ?= -tp=@nvhpcArch@
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FFLAGS += $(VASP_TARGET_CPU)
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# Specify your NV HPC-SDK installation (mandatory)
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#... first try to set it automatically
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NVROOT =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
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# If the above fails, then NVROOT needs to be set manually
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#NVHPC ?= /opt/nvidia/hpc_sdk
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#NVVERSION = 21.11
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#NVROOT = $(NVHPC)/Linux_x86_64/$(NVVERSION)
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## Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2
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OFLAG_IN = -fast -Mwarperf
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SOURCE_IN := nonlr.o
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# Software emulation of quadruple precsion (mandatory)
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QD ?= $(NVROOT)/compilers/extras/qd
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LLIBS += -L$(QD)/lib -lqdmod -lqd
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INCS += -I$(QD)/include/qd
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# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
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MKLROOT ?= /path/to/your/mkl/installation
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LLIBS_MKL = -Mmkl -L$(MKLROOT)/lib -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
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INCS += -I$(MKLROOT)/include/fftw
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# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
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# Comment out the two lines below if you want to use scaLAPACK from MKL instead
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# SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
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# LLIBS_MKL = -L$(SCALAPACK_ROOT)/lib -lscalapack -Mmkl
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LLIBS += $(LLIBS_MKL)
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# HDF5-support (optional but strongly recommended)
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CPP_OPTIONS+= -DVASP_HDF5
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LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
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INCS += -I$(HDF5_ROOT)/include
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# For the VASP-2-Wannier90 interface (optional)
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CPP_OPTIONS += -DVASP2WANNIER90
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LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
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# For the fftlib library (hardly any benefit for the OpenACC GPU port, especially in combination with MKL's FFTs)
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#CPP_OPTIONS+= -Dsysv
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#FCL += fftlib.o
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#CXX_FFTLIB = nvc++ -mp --no_warnings -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
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#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
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#LIBS += fftlib
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#LLIBS += -ldl
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