Wolloch at 07:54, 23 March 2026

2026-03-23T07:54:21Z

← Older revision		Revision as of 07:54, 23 March 2026
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	# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)		# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
			# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
	FCL += -qmkl -fiopenmp -fopenmp-targets=spir64_gen -Xs "-device pvc" -fopenmp-device-code-split=per_kernel -fopenmp-max-parallel-link-jobs=8 -lze_loader		FCL += -qmkl -fiopenmp -fopenmp-targets=spir64_gen -Xs "-device pvc" -fopenmp-device-code-split=per_kernel -fopenmp-max-parallel-link-jobs=8 -lze_loader
	MKLROOT ?= /path/to/your/mkl/installation		MKLROOT ?= /path/to/your/mkl/installation
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	## system compiler is older than GNU 9.1. For newer versions this can be removed.		## system compiler is older than GNU 9.1. For newer versions this can be removed.
	#LLIBS += -lstdc++fs		#LLIBS += -lstdc++fs

	</pre>		</pre>
	----		----

Wolloch: Wolloch moved page Construction:Makefile.include.oneapi omp off to Makefile.include.oneapi omp off

2026-03-10T09:33:56Z

Wolloch moved page Construction:Makefile.include.oneapi omp off to Makefile.include.oneapi omp off

← Older revision	Revision as of 09:33, 10 March 2026
(No difference)

Wolloch: Created page with "{{DISPLAYTITLE:makefile.include.oneapi_omp_off}}

 # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \               -DMPI -DMPI_BLOCK=8000 -Duse_collective \               -DscaLAPACK \               -DCACHE_SIZE=4000 \               -Davoidalloc \               -Dvasp6 \               -Dtbdyn \               -Dfock_dblbuf \               -D_OPENMP \               -DINTELMKL  CPP         = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)..."

2026-03-06T10:03:35Z

Created page with "{{DISPLAYTITLE:makefile.include.oneapi_omp_off}} <pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Dtbdyn \ -Dfock_dblbuf \ -D_OPENMP \ -DINTELMKL CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)..."

New page

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

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

FC = mpiifort -fc=ifx -fiopenmp
FCL = mpiifort -fc=ifx
FREE = -free -names lowercase

FFLAGS = -assume byterecl -w

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

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

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS = icpx
LLIBS = -lstdc++

LIB += oneapi
LLIB += -Loneapi -lZeInterface

# OMP offloading
CPP_OPTIONS+= -DOMP_OFFLOAD
# this enables offloading plus AoT compiling of target device code
FFLAGS += -fopenmp-targets=spir64_gen -Xs "-device pvc"

# Workarounds for problems with fpp and ifx
FFLAGS += -switch no-use-host-usm-for-implicit-reduction-map
IFX_BUILD_DATE = $(shell ifx --version | grep ifx | awk '{print $$4}')
CPP_OPTIONS+= -D__INTEL_COMPILER_BUILD_DATE=$(IFX_BUILD_DATE)

##
## 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 ?= -xHOST
FFLAGS += $(VASP_TARGET_CPU)

# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
FCL += -qmkl -fiopenmp -fopenmp-targets=spir64_gen -Xs "-device pvc" -fopenmp-device-code-split=per_kernel -fopenmp-max-parallel-link-jobs=8 -lze_loader
MKLROOT ?= /path/to/your/mkl/installation
LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_sycl
INCS =-I$(MKLROOT)/include -I$(MKLROOT)/include/fftw

# 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 in combination with MKL's FFTs)
#FCL = mpiifort fftlib.o -qmkl
#CXX_FFTLIB = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS += fftlib

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

</pre>
----
[[makefile.include]]

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

Makefile.include.oneapi omp off - Revision history

Wolloch at 07:54, 23 March 2026

Wolloch: Wolloch moved page Construction:Makefile.include.oneapi omp off to Makefile.include.oneapi omp off