Makefile.include.intel - Revision history

Wolloch at 07:50, 23 March 2026

2026-03-23T07:50:56Z

← Older revision		Revision as of 07:50, 23 March 2026
Line 67:		Line 67:
	#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier		#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier

	# For machine learning library ~~vaspml~~ (experimental)		# For machine learning library VASPml (experimental)
	#CPP_OPTIONS += -Dlibvaspml		#CPP_OPTIONS += -Dlibvaspml
	~~#CPP_OPTIONS += -DVASPML_USE_CBLAS~~		#CXX_ML = mpiicpc
	~~#CPP_OPTIONS += -DVASPML_USE_MKL~~		#CXXFLAGS_ML = -O3 -std=c++17 -Wall
	~~#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3~~		#INCLUDE_ML =
	#CXX_ML = mpiicpc ~~-cxx=icpx~~		## This may be required for the C++17 filesystem library if the underlying
	#CXXFLAGS_ML = -O3 -std=c++17 -Wall		## system compiler is older than GNU 9.1. For newer versions this can be removed.
	#INCLUDE_ML =		#LLIBS += -lstdc++fs
	</pre>		</pre>
	----		----

Csheldon at 13:23, 18 December 2024

2024-12-18T13:23:06Z

← Older revision		Revision as of 13:23, 18 December 2024
Line 8:		Line 8:
	-Davoidalloc \		-Davoidalloc \
	-Dvasp6 \		-Dvasp6 \
	~~-Duse_bse_te \~~
	-Dtbdyn \		-Dtbdyn \
	-Dfock_dblbuf		-Dfock_dblbuf
Line 24:		Line 23:
	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
Line 51:		Line 46:
	# When compiling on the target machine itself, change this to the		# When compiling on the target machine itself, change this to the
	# relevant target when cross-compiling for another architecture		# relevant target when cross-compiling for another architecture
	FFLAGS += ~~-xHOST~~		VASP_TARGET_CPU ?= -xHOST
			FFLAGS += $(VASP_TARGET_CPU)

	# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)		# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
Line 60:		Line 56:
	INCS =-I$(MKLROOT)/include/fftw		INCS =-I$(MKLROOT)/include/fftw

	# 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
Line 70:		Line 66:
	#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 machine learning library vaspml (experimental)
			#CPP_OPTIONS += -Dlibvaspml
			#CPP_OPTIONS += -DVASPML_USE_CBLAS
			#CPP_OPTIONS += -DVASPML_USE_MKL
			#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3
			#CXX_ML = mpiicpc -cxx=icpx
			#CXXFLAGS_ML = -O3 -std=c++17 -Wall
			#INCLUDE_ML =
	</pre>		</pre>
	----		----

Huebsch at 14:55, 6 February 2024

2024-02-06T14:55:31Z

← Older revision		Revision as of 14:55, 6 February 2024
Line 72:		Line 72:
	</pre>		</pre>
	----		----
			[[makefile.include]]

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

Ftran at 08:34, 20 October 2023

2023-10-20T08:34:52Z

← Older revision		Revision as of 08:34, 20 October 2023
Line 72:		Line 72:
	</pre>		</pre>
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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

Vaspmaster at 17:10, 20 January 2022

2022-01-20T17:10:43Z

← Older revision		Revision as of 17:10, 20 January 2022
Line 15:		Line 15:

	FC = mpiifort		FC = mpiifort
	FCL = mpiifort ~~-lstdc++~~		FCL = mpiifort

	FREE = -free -names lowercase		FREE = -free -names lowercase
Line 21:		Line 21:
	FFLAGS = -assume byterecl -w		FFLAGS = -assume byterecl -w

	OFLAG = -O2		OFLAG = -O2
	OFLAG_IN = $(OFLAG)		OFLAG_IN = $(OFLAG)
	DEBUG = -O0		DEBUG = -O0

	OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o		OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
Line 32:		Line 32:
	CPP_LIB = $(CPP)		CPP_LIB = $(CPP)
	FC_LIB = $(FC)		FC_LIB = $(FC)
	CC_LIB = icc		CC_LIB = icc
	CFLAGS_LIB = -O		CFLAGS_LIB = -O
	FFLAGS_LIB = -O1		FFLAGS_LIB = -O1
	FREE_LIB = $(FREE)		FREE_LIB = $(FREE)

Line 41:		Line 41:
	# For the parser library		# For the parser library
	CXX_PARS = icpc		CXX_PARS = icpc
			LLIBS = -lstdc++

	##		##
Line 56:		Line 57:
	FCL += -qmkl=sequential		FCL += -qmkl=sequential
	MKLROOT ?= /path/to/your/mkl/installation		MKLROOT ?= /path/to/your/mkl/installation
	LLIBS = -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64		LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
	INCS =-I$(MKLROOT)/include/fftw		INCS =-I$(MKLROOT)/include/fftw

Huebsch at 09:49, 20 January 2022

2022-01-20T09:49:58Z

← Older revision		Revision as of 09:49, 20 January 2022
Line 70:		Line 70:
	#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.intel}}

 # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \               -DMPI -DMPI_BLOCK=8000 -Duse_collective \..."

2022-01-19T07:42:20Z

Created page with "{{DISPLAYTITLE:makefile.include.intel}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \..."

New page

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

CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC = mpiifort
FCL = mpiifort -lstdc++

FREE = -free -names lowercase

FFLAGS = -assume byterecl -w

OFLAG = -O2
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 = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS = icpc

##
## 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
FFLAGS += -xHOST

# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -qmkl=sequential
MKLROOT ?= /path/to/your/mkl/installation
LLIBS = -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
INCS =-I$(MKLROOT)/include/fftw

# 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>