Makefile.include.fujitsu a64fx omp - Revision history

Wolloch at 08:30, 23 March 2026

2026-03-23T08:30:21Z

← Older revision		Revision as of 08:30, 23 March 2026
Line 43:		Line 43:

	# For the parser library		# For the parser library
	CXX_PARS = FCC -Nclang		CXX_PARS = FCC -Nclang -stdlib=libc++
	LLIBS = -~~lstdc~~++		LLIBS = --linkstl=libc++

	##		##
Line 66:		Line 66:
	#LLIBS += -L$(HDF5_ROOT)/lib64 -lhdf5_fortran -lhdf5		#LLIBS += -L$(HDF5_ROOT)/lib64 -lhdf5_fortran -lhdf5
	#INCS += -I$(HDF5_ROOT)/include		#INCS += -I$(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 (recommended)		# For the fftlib library (recommended)
	#CPP_OPTIONS+= -Dsysv		#CPP_OPTIONS+= -Dsysv
	#FCL += fftlib.o		#FCL += fftlib.o
	#CXX_FFTLIB = FCC -Nclang -fopenmp -DFFTLIB_THREADSAFE		#CXX_FFTLIB = FCC -Nclang -stdlib=libc++ -fopenmp -DFFTLIB_THREADSAFE
	#INCS_FFTLIB = -I./include -I$(FFTW)/include		#INCS_FFTLIB = -I./include -I$(FFTW)/include
	#LIBS += fftlib		#LIBS += fftlib
	#LLIBS += -ldl		#LLIBS += -ldl

			# For the VASP-2-Wannier90 interface (optional)
			#CPP_OPTIONS += -DVASP2WANNIER90
			#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
			#LLIBS += -L$(WANNIER90_ROOT)/lib64 -lwannier

			# For machine learning library VASPml (experimental)
			#CPP_OPTIONS += -Dlibvaspml
			#CXX_ML = mpiFCC -Nclang -fopenmp
			#CXXFLAGS_ML = -O3 -std=c++17 -stdlib=libc++
			#INCLUDE_ML =
			#FJSV_ROOT ?= /path/to/your/fujitsu/compilers/suite
			#LLIBS += $(FJSV_ROOT)/lib64/libc++fs.a

			# Python plugin (experimental, requires python 3.10 or newer with pybind11 and numpy packages)
			#CPP_OPTIONS+= -DPLUGINS
			#LLIBS += $(shell python3-config --ldflags --embed)
			#CXX_FLAGS = $(shell python3 -m pybind11 --includes) -std=c++11 -stdlib=libc++
	</pre>		</pre>
	----		----

Hampel at 13:18, 10 June 2025

2025-06-10T13:18:20Z

← Older revision		Revision as of 13:18, 10 June 2025
Line 29:		Line 29:
	OFLAG_3 = -Kfast		OFLAG_3 = -Kfast

	OBJECTS_O1 += minimax_dependence.o		OBJECTS_O1 += minimax_dependence.o elphon_common.o screened_2e.o
	OBJECTS_O2 += nonl.o vdw_nl.o		OBJECTS_O2 += nonl.o vdw_nl.o

Csheldon at 13:51, 18 December 2024

2024-12-18T13:51:25Z

← Older revision		Revision as of 13:51, 18 December 2024
Line 8:		Line 8:
	-Davoidalloc \		-Davoidalloc \
	-Dvasp6 \		-Dvasp6 \
	~~-Duse_bse_te \~~
	-Dtbdyn \		-Dtbdyn \
	-Dfock_dblbuf \		-Dfock_dblbuf \
Line 18:		Line 17:
	# by mpifrtpx, frtpx, fccpx, and FCCpx, respectively.		# by mpifrtpx, frtpx, fccpx, and FCCpx, respectively.
	FC = mpifrt -Kopenmp,simd_nouse_multiple_structures -X03		FC = mpifrt -Kopenmp,simd_nouse_multiple_structures -X03
	FCL = mpifrt -~~Kopenmp~~,simd_nouse_multiple_structures		FCL = mpifrt -Kfz,openmp,simd_nouse_multiple_structures

	FREE =		FREE =
Line 30:		Line 29:
	OFLAG_3 = -Kfast		OFLAG_3 = -Kfast

	~~OBJECTS = zdotc.o fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o~~		OBJECTS_O1 += minimax_dependence.o
	OBJECTS_O1 += minimax_dependence~~.o fftw3d.o fftmpi.o fftmpiw~~.o		OBJECTS_O2 += nonl.o vdw_nl.o
	OBJECTS_O2 += ~~fft3dlib.o~~ nonl.o vdw_nl.o

	# For what used to be vasp.5.lib		# For what used to be vasp.5.lib
Line 60:		Line 58:
	# (https://github.com/fujitsu/fftw3)		# (https://github.com/fujitsu/fftw3)
	FFTW ?= /path/to/your/fujitsu/fftw3		FFTW ?= /path/to/your/fujitsu/fftw3
	LLIBS += -L$(FFTW)/~~lib~~ -lfftw3 -lfftw3_omp		LLIBS += -L$(FFTW)/lib64 -lfftw3 -lfftw3_omp
	INCS = -I$(FFTW)/include		INCS = -I$(FFTW)/include

	# HDF5-support (optional but strongly recommended)		# HDF5-support (optional but strongly recommended, and mandatory for some features)
	#CPP_OPTIONS+= -DVASP_HDF5		#CPP_OPTIONS+= -DVASP_HDF5
	#HDF5_ROOT ?= /path/to/your/hdf5/installation		#HDF5_ROOT ?= /path/to/your/hdf5/installation
	#LLIBS += -L$(HDF5_ROOT)/~~lib~~ -lhdf5_fortran		#LLIBS += -L$(HDF5_ROOT)/lib64 -lhdf5_fortran -lhdf5
	#INCS += -I$(HDF5_ROOT)/include		#INCS += -I$(HDF5_ROOT)/include

Line 73:		Line 71:
	#WANNIER90_ROOT ?= /path/to/your/wannier90/installation		#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
	#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier		#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier

			# For the fftlib library (recommended)
			#CPP_OPTIONS+= -Dsysv
			#FCL += fftlib.o
			#CXX_FFTLIB = FCC -Nclang -fopenmp -DFFTLIB_THREADSAFE
			#INCS_FFTLIB = -I./include -I$(FFTW)/include
			#LIBS += fftlib
			#LLIBS += -ldl
	</pre>		</pre>
	----		----

Miranda.henrique at 13:52, 31 May 2024

2024-05-31T13:52:50Z

← Older revision		Revision as of 13:52, 31 May 2024
Line 32:		Line 32:
	OBJECTS = zdotc.o fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o		OBJECTS = zdotc.o fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o
	OBJECTS_O1 += minimax_dependence.o fftw3d.o fftmpi.o fftmpiw.o		OBJECTS_O1 += minimax_dependence.o fftw3d.o fftmpi.o fftmpiw.o
	OBJECTS_O2 += fft3dlib.o		OBJECTS_O2 += fft3dlib.o nonl.o vdw_nl.o

	# For what used to be vasp.5.lib		# For what used to be vasp.5.lib

Huebsch at 12:28, 8 February 2024

2024-02-08T12:28:52Z

← Older revision		Revision as of 12:28, 8 February 2024
Line 13:		Line 13:
	-D_OPENMP		-D_OPENMP

	CPP = ~~cpp~~ -P -~~traditional-cpp~~ $(CPP_OPTIONS) $$(FUFFIX) > $$(SUFFIX)		CPP = frt -Ccpp -E $(CPP_OPTIONS) $$(FUFFIX) > $$(SUFFIX)

	# N.B.: to cross-compile for A64FX on X86_64 replace mpifrt, frt, fcc, and FCC		# N.B.: to cross-compile for A64FX on X86_64 replace mpifrt, frt, fcc, and FCC

Ftran at 09:00, 20 October 2023

2023-10-20T09:00:39Z

← Older revision		Revision as of 09:00, 20 October 2023
Line 75:		Line 75:
	</pre>		</pre>
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:VASP]]		[[Category:VASP]]
	[[Category:Installation]]		[[Category:Installation]]

Vaspmaster at 17:23, 20 January 2022

2022-01-20T17:23:33Z

← Older revision		Revision as of 17:23, 20 January 2022
Line 18:		Line 18:
	# by mpifrtpx, frtpx, fccpx, and FCCpx, respectively.		# by mpifrtpx, frtpx, fccpx, and FCCpx, respectively.
	FC = mpifrt -Kopenmp,simd_nouse_multiple_structures -X03		FC = mpifrt -Kopenmp,simd_nouse_multiple_structures -X03
	FCL = mpifrt -Kopenmp,simd_nouse_multiple_structures ~~-lstdc++~~		FCL = mpifrt -Kopenmp,simd_nouse_multiple_structures

	FREE =		FREE =
Line 26:		Line 26:
	OFLAG_IN = $(OFLAG)		OFLAG_IN = $(OFLAG)
	DEBUG = -O0 -g		DEBUG = -O0 -g
	OFLAG_1 = -O1		OFLAG_1 = -O1
	OFLAG_2 = -O2		OFLAG_2 = -O2
	OFLAG_3 = -Kfast		OFLAG_3 = -Kfast

Line 38:		Line 38:
	FC_LIB = frt -Ksimd_nouse_multiple_structures		FC_LIB = frt -Ksimd_nouse_multiple_structures
	CC_LIB = fcc -Nclang		CC_LIB = fcc -Nclang
	CFLAGS_LIB = -O3		CFLAGS_LIB = -O3
	FFLAGS_LIB = $(OFLAG)		FFLAGS_LIB = $(OFLAG)
	FREE_LIB = $(FREE)		FREE_LIB = $(FREE)
Line 46:		Line 46:
	# For the parser library		# For the parser library
	CXX_PARS = FCC -Nclang		CXX_PARS = FCC -Nclang
			LLIBS = -lstdc++

	##		##
Line 54:		Line 55:

	# BLAS, LAPACK, and SCALAPACK (mandatory)		# BLAS, LAPACK, and SCALAPACK (mandatory)
	LLIBS = -SSL2BLAMP -SCALAPACK		LLIBS += -SSL2BLAMP -SCALAPACK

	# HINT: Fujitsu maintains its own fftw fork on GitHub		# HINT: Fujitsu maintains its own fftw fork on GitHub

Huebsch at 09:59, 20 January 2022

2022-01-20T09:59:31Z

← Older revision		Revision as of 09:59, 20 January 2022
Line 73:		Line 73:
	#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier		#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
	</pre>		</pre>
			----
			[[The_VASP_Manual\|Contents]]

			[[Category:VASP]]
			[[Category:Installation]]

Huebsch: Created page with "{{DISPLAYTITLE:makefile.include.fujitsu_a64fx_omp}}

 # Default precompiler options CPP_OPTIONS = -DHOST=\"FJ-A64FX\" \               -DMPI -DMPI_BLOCK=8000 -Duse_collecti..."

2022-01-19T07:28:57Z

Created page with "{{DISPLAYTITLE:makefile.include.fujitsu_a64fx_omp}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"FJ-A64FX\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collecti..."

New page

{{DISPLAYTITLE:makefile.include.fujitsu_a64fx_omp}}
<pre>
# Default precompiler options
CPP_OPTIONS = -DHOST=\"FJ-A64FX\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP

CPP = cpp -P -traditional-cpp $(CPP_OPTIONS) $*$(FUFFIX) > $*$(SUFFIX)

# N.B.: to cross-compile for A64FX on X86_64 replace mpifrt, frt, fcc, and FCC
# by mpifrtpx, frtpx, fccpx, and FCCpx, respectively.
FC = mpifrt -Kopenmp,simd_nouse_multiple_structures -X03
FCL = mpifrt -Kopenmp,simd_nouse_multiple_structures -lstdc++

FREE =

FFLAGS = -Koptmsg=2
OFLAG = -Kfast
OFLAG_IN = $(OFLAG)
DEBUG = -O0 -g
OFLAG_1 = -O1
OFLAG_2 = -O2
OFLAG_3 = -Kfast

OBJECTS = zdotc.o fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o
OBJECTS_O1 += minimax_dependence.o fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = frt -Ksimd_nouse_multiple_structures
CC_LIB = fcc -Nclang
CFLAGS_LIB = -O3
FFLAGS_LIB = $(OFLAG)
FREE_LIB = $(FREE)

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS = FCC -Nclang

##
## 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 ...
##

# BLAS, LAPACK, and SCALAPACK (mandatory)
LLIBS = -SSL2BLAMP -SCALAPACK

# HINT: Fujitsu maintains its own fftw fork on GitHub
# (https://github.com/fujitsu/fftw3)
FFTW ?= /path/to/your/fujitsu/fftw3
LLIBS += -L$(FFTW)/lib -lfftw3 -lfftw3_omp
INCS = -I$(FFTW)/include

# HDF5-support (optional but strongly recommended)
#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
</pre>