Makefile.include.nec aurora - Revision history

Wolloch at 08:29, 23 March 2026

2026-03-23T08:29:09Z

← Older revision		Revision as of 08:29, 23 March 2026
Line 1:		Line 1:
	{{DISPLAYTITLE:makefile.include.nec_aurora}}		{{DISPLAYTITLE:makefile.include.nec_aurora}}
	<pre>		<pre>
	Default precompiler options		# Default precompiler options
	CPP_OPTIONS = -DHOST=\"SXAurora\" \		CPP_OPTIONS = -DHOST=\"SXAurora\" \
	-D__NEC__ \		-D__NEC__ \

Wolloch at 08:25, 23 March 2026

2026-03-23T08:25:31Z

← Older revision		Revision as of 08:25, 23 March 2026
Line 1:		Line 1:
	{{DISPLAYTITLE:makefile.include.nec_aurora}}		{{DISPLAYTITLE:makefile.include.nec_aurora}}
	<pre>		<pre>
	# Default precompiler options		Default precompiler options
	CPP_OPTIONS = -DHOST=\"SXAurora\" \		CPP_OPTIONS = -DHOST=\"SXAurora\" \
	-D__NEC__ \		-D__NEC__ \
Line 64:		Line 64:

	LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW)		LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW)

			# Uncomment the following to use ELPA
			#CPP_OPTIONS+= -DELPA
			#ELPA_ROOT ?= <path-to-your-elpa-2021.05.001-installation>
			#LLIBS := -L$(ELPA_ROOT)/lib -lelpa $(LLIBS)
			#INCS += -I$(ELPA_ROOT)/include/elpa-2021.05.001/modules
			#
			# HDF5-support (optional but strongly recommended, and mandatory for some features)
			#CPP_OPTIONS+= -DVASP_HDF5
			#HDF5_ROOT ?= /path/to/your/hdf5/installation
			#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran -lhdf5 -lsz -lz
			#INCS += -I$(HDF5_ROOT)/include

	# For the VASP-2-Wannier90 interface (optional)		# For the VASP-2-Wannier90 interface (optional)
Line 70:		Line 82:
	#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier		#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier

	~~# Uncomment the following to use ELPA~~		# For machine learning library VASPml (experimental)
	~~#CPP_OPTIONS+= -DELPA~~
	~~#ELPADIR = <path-to-your-elpa-2021.05.001-installation>~~
	~~#ELPA = -L$(ELPADIR)/lib -lelpa~~
	~~#INCS += -I$(ELPADIR)/include/elpa-2021.05.001/modules~~
	~~#LLIBS = $(ELPA) $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW)~~

	# For machine learning library ~~vaspml~~ (experimental)
	#CPP_OPTIONS += -Dlibvaspml		#CPP_OPTIONS += -Dlibvaspml
	~~#CPP_OPTIONS += -DVASPML_USE_CBLAS~~		#CXX_ML = mpinc++
	~~#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3~~		#CXXFLAGS_ML = -O3 -std=gnu++17 -Wall
	#CXX_ML = mpinc++		#INCLUDE_ML = -I$(NLC_ROOT)/include
	#CXXFLAGS_ML = -O3 -std=gnu++17 ~~-pedantic-errors~~ -Wall		#CPP_DEP = $(CPP)
	#INCLUDE_ML = -I$(NLC_ROOT)/include
	#CPP_DEP = $(CPP)
	</pre>		</pre>
	----		----

Csheldon at 13:50, 18 December 2024

2024-12-18T13:50:17Z

← Older revision		Revision as of 13:50, 18 December 2024
Line 13:		Line 13:
	-Davoidalloc \		-Davoidalloc \
	-Dvasp6 \		-Dvasp6 \
	~~-Duse_bse_te \~~
	-Dtbdyn \		-Dtbdyn \
	-Dfock_dblbuf \		-Dfock_dblbuf \
Line 32:		Line 31:

	FFLAGS = $(FTRACE) $(INLINE) $(REPORT)		FFLAGS = $(FTRACE) $(INLINE) $(REPORT)
	OFLAG = -O3		OFLAG = -O3
	OFLAG_IN = $(OFLAG)		OFLAG_IN = $(OFLAG)
	DEBUG = -O0		DEBUG = -O0

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

	# For what used to be vasp.5.lib		# For what used to be vasp.5.lib
	CPP_LIB = $(CPP)		CPP_LIB = $(CPP)
	FC_LIB = $(FC)		FC_LIB = $(FC)
	CC_LIB = ncc		CC_LIB = ncc
	CFLAGS_LIB = -O		CFLAGS_LIB = -O
	FFLAGS_LIB = -O1		FFLAGS_LIB = -O1
	FREE_LIB = $(FREE)		FREE_LIB = $(FREE)

Line 61:		Line 56:
	# BLAS, LAPACK, scaLAPACK, and FFTW from NEC Numeric Library Collection (NEC NLC)		# BLAS, LAPACK, scaLAPACK, and FFTW from NEC Numeric Library Collection (NEC NLC)
	NLC_ROOT ?= /path/to/your/nlc/installation		NLC_ROOT ?= /path/to/your/nlc/installation
	BLAS = -L$(NLC_ROOT)/lib -lblas_sequential		BLAS = -L$(NLC_ROOT)/lib -lblas_sequential -lcblas
	LAPACK = -L$(NLC_ROOT)/lib -llapack		LAPACK = -L$(NLC_ROOT)/lib -llapack
	SCALAPACK = -L$(NLC_ROOT)/lib -lscalapack		SCALAPACK = -L$(NLC_ROOT)/lib -lscalapack
Line 81:		Line 76:
	#INCS += -I$(ELPADIR)/include/elpa-2021.05.001/modules		#INCS += -I$(ELPADIR)/include/elpa-2021.05.001/modules
	#LLIBS = $(ELPA) $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW)		#LLIBS = $(ELPA) $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW)

			# For machine learning library vaspml (experimental)
			#CPP_OPTIONS += -Dlibvaspml
			#CPP_OPTIONS += -DVASPML_USE_CBLAS
			#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3
			#CXX_ML = mpinc++
			#CXXFLAGS_ML = -O3 -std=gnu++17 -pedantic-errors -Wall
			#INCLUDE_ML = -I$(NLC_ROOT)/include
			#CPP_DEP = $(CPP)
	</pre>		</pre>
	----		----

Huebsch at 15:15, 6 February 2024

2024-02-06T15:15:26Z

← Older revision		Revision as of 15:15, 6 February 2024
Line 20:		Line 20:
	-DUSE_ERF		-DUSE_ERF

	CPP = gcc -E -P -C -w $$(FUFFIX) >$$(SUFFIX) $(CPP_OPTIONS)		CPP = gcc -E -C -w $$(FUFFIX) >$$(SUFFIX) $(CPP_OPTIONS)

	FC = mpinfort		FC = mpinfort
Line 28:		Line 28:

	FTRACE = -no-ftrace		FTRACE = -no-ftrace
	INLINE = -finline-functions -finline-file=~~xclib.f90:xclib_grad.f90:~~random.f90		INLINE = -finline-functions -finline-file=random.f90
	REPORT = -~~report~~-~~all~~ -fdiag-vector=3 -fdiag-inline=~~2 -g~~ -~~traceback=verbose~~		REPORT = -fdiag-parallel=0 -fdiag-vector=0 -fdiag-inline=0 -w

	FFLAGS = $(FTRACE) $(INLINE) $(REPORT)		FFLAGS = $(FTRACE) $(INLINE) $(REPORT)
Line 65:		Line 65:
	SCALAPACK = -L$(NLC_ROOT)/lib -lscalapack		SCALAPACK = -L$(NLC_ROOT)/lib -lscalapack

	FFTW = -L$(NLC_ROOT)/lib -laslfftw3_mpi -lasl_mpi_sequential -~~lnc++~~ -static -static-nec		FFTW = -L$(NLC_ROOT)/lib -laslfftw3_mpi -lasl_mpi_sequential -cxxlib -static -static-nec
	INCS = -I$(NLC_ROOT)/include		INCS = -I$(NLC_ROOT)/include

	LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW)		LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW)

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

	# Uncomment the following to use ELPA		# Uncomment the following to use ELPA
Line 78:		Line 83:
	</pre>		</pre>
	----		----
			[[makefile.include]]

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

Ftran at 09:00, 20 October 2023

2023-10-20T09:00:49Z

← Older revision		Revision as of 09:00, 20 October 2023
Line 78:		Line 78:
	</pre>		</pre>
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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

Huebsch at 09:59, 20 January 2022

2022-01-20T09:59:06Z

← Older revision		Revision as of 09:59, 20 January 2022
Line 77:		Line 77:
	#LLIBS = $(ELPA) $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW)		#LLIBS = $(ELPA) $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW)
	</pre>		</pre>
			----
			[[The_VASP_Manual\|Contents]]

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

Huebsch at 16:58, 19 January 2022

2022-01-19T16:58:41Z

← Older revision		Revision as of 16:58, 19 January 2022
Line 59:		Line 59:
	##		##

	# BLAS, LAPACK, scaLAPACK, and FFTW from ~~NEC NLC~~		# BLAS, LAPACK, scaLAPACK, and FFTW from NEC Numeric Library Collection (NEC NLC)
	~~# (~~NEC Numeric Library Collection)		NLC_ROOT ?= /path/to/your/nlc/installation
	NLC_ROOT ?= /~~opt~~/~~nec~~/ve/nlc/~~2.2.0~~		BLAS = -L$(NLC_ROOT)/lib -lblas_sequential
	~~LLIBS~~ = -L$(NLC_ROOT)/lib -~~lscalapack~~ -llapack -~~lblas_sequential~~		LAPACK = -L$(NLC_ROOT)/lib -llapack
	~~LLIBS +~~= -L$(NLC_ROOT)/lib -laslfftw3_mpi -lasl_mpi_sequential -lnc++ -static -static-nec		SCALAPACK = -L$(NLC_ROOT)/lib -lscalapack

			FFTW = -L$(NLC_ROOT)/lib -laslfftw3_mpi -lasl_mpi_sequential -lnc++ -static -static-nec
	INCS = -I$(NLC_ROOT)/include		INCS = -I$(NLC_ROOT)/include

			LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW)

	# Uncomment the following to use ELPA		# Uncomment the following to use ELPA
	#CPP_OPTIONS+= -DELPA		#CPP_OPTIONS+= -DELPA
	#ELPADIR = <path-to-your-elpa-2021.05.001-installation>		#ELPADIR = <path-to-your-elpa-2021.05.001-installation>
	#~~LLIBS +~~= -L$(ELPADIR)/lib -lelpa		#ELPA = -L$(ELPADIR)/lib -lelpa
	#INCS += -I$(ELPADIR)/include/elpa-2021.05.001/modules		#INCS += -I$(ELPADIR)/include/elpa-2021.05.001/modules
			#LLIBS = $(ELPA) $(SCALAPACK) $(LAPACK) $(BLAS) $(FFTW)
	</pre>		</pre>

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

 # Default precompiler options CPP_OPTIONS = -DHOST=\"SXAurora\" \               -D__NEC__ \               -D__NEC_TUNE__ \..."

2022-01-19T07:48:38Z

Created page with "{{DISPLAYTITLE:makefile.include.nec_aurora}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"SXAurora\" \ -D__NEC__ \ -D__NEC_TUNE__ \..."

New page

{{DISPLAYTITLE:makefile.include.nec_aurora}}
<pre>
# Default precompiler options
CPP_OPTIONS = -DHOST=\"SXAurora\" \
-D__NEC__ \
-D__NEC_TUNE__ \
-DMPI \
-DMPI_INPLACE \
-DMPI_BLOCK=8000 \
-Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=32768 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-DCRREXP_inline \
-DRPROMU_DGEMV \
-DUSE_ERF

CPP = gcc -E -P -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)

FC = mpinfort
FCL = mpinfort

FREE = -ffree-form -Wall

FTRACE = -no-ftrace
INLINE = -finline-functions -finline-file=xclib.f90:xclib_grad.f90:random.f90
REPORT = -report-all -fdiag-vector=3 -fdiag-inline=2 -g -traceback=verbose

FFLAGS = $(FTRACE) $(INLINE) $(REPORT)
OFLAG = -O3
OFLAG_IN = $(OFLAG)
DEBUG = -O0

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

# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = ncc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS = nc++

##
## 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, scaLAPACK, and FFTW from NEC NLC
# (NEC Numeric Library Collection)
NLC_ROOT ?= /opt/nec/ve/nlc/2.2.0
LLIBS = -L$(NLC_ROOT)/lib -lscalapack -llapack -lblas_sequential
LLIBS += -L$(NLC_ROOT)/lib -laslfftw3_mpi -lasl_mpi_sequential -lnc++ -static -static-nec
INCS = -I$(NLC_ROOT)/include

# Uncomment the following to use ELPA
#CPP_OPTIONS+= -DELPA
#ELPADIR = <path-to-your-elpa-2021.05.001-installation>
#LLIBS += -L$(ELPADIR)/lib -lelpa
#INCS += -I$(ELPADIR)/include/elpa-2021.05.001/modules
</pre>