Makefile.include.aocc ompi aocl - Revision history

Wolloch at 08:31, 23 March 2026

2026-03-23T08:31:26Z

← Older revision		Revision as of 08:31, 23 March 2026
Line 82:		Line 82:
	#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 = mpic++
	~~#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3~~		#CXXFLAGS_ML = -O3 -std=c++17 -Wall -Wextra -Wno-c99-extensions
	#CXX_ML = mpic++		#INCLUDE_ML = -I${AMDBLIS_ROOT}/include/blis -I${AMDLIBFLAME_ROOT}/include
	#CXXFLAGS_ML = -O3 -std=c++17 -Wall -Wextra		## This may be required for the C++17 filesystem library if the underlying
	#INCLUDE_ML = -I${AMDBLIS_ROOT}/include/blis -I${AMDLIBFLAME_ROOT}/include		## system compiler is older than GNU 9.1. For newer versions this can be removed.
			#LLIBS += -lstdc++fs
	</pre>		</pre>
	-----		-----

Csheldon at 13:51, 18 December 2024

2024-12-18T13:51:48Z

← 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 21:		Line 20:
	FFLAGS = -w -fno-fortran-main -Mbackslash		FFLAGS = -w -fno-fortran-main -Mbackslash

	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_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 34:		Line 29:
	CC_LIB = clang		CC_LIB = clang
	CFLAGS_LIB = -O		CFLAGS_LIB = -O
	FFLAGS_LIB = -O1		FFLAGS_LIB = -O1
	FREE_LIB = $(FREE)		FREE_LIB = $(FREE)

Line 42:		Line 37:
	CXX_PARS = clang++		CXX_PARS = clang++
	LLIBS = -lstdc++		LLIBS = -lstdc++

			# WAR for AOCC versions >= 4.0
			OBJECTS_O1 += symlib.o

	##		##
Line 48:		Line 46:
	## necessary ...		## necessary ...
	##		##


	# When compiling on the target machine itself, change this to the		# When compiling on the target machine itself, change this to the
Line 74:		Line 71:
	INCS += -I$(AMDFFTW_ROOT)/include		INCS += -I$(AMDFFTW_ROOT)/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
Line 84:		Line 81:
	#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_DEBUG_LEVEL=3
			#CXX_ML = mpic++
			#CXXFLAGS_ML = -O3 -std=c++17 -Wall -Wextra
			#INCLUDE_ML = -I${AMDBLIS_ROOT}/include/blis -I${AMDLIBFLAME_ROOT}/include
	</pre>		</pre>
	-----		-----

Huebsch at 15:20, 6 February 2024

2024-02-06T15:20:04Z

← Older revision		Revision as of 15:20, 6 February 2024
Line 1:		Line 1:
			{{DISPLAYTITLE:makefile.include.aocc_ompi_aocl}}
	<pre>		<pre>
	# Default precompiler options		# Default precompiler options
Line 84:		Line 85:
	#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier		#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
	</pre>		</pre>
	---		-----
	[[makefile.include]]		[[makefile.include]]

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

Huebsch: Created page with "

 # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxGNU\" \               -DMPI -DMPI_BLOCK=8000 -Duse_collective \               -DscaLAPACK \               -DCACHE_SIZE=4000 \               -Davoidalloc \               -Dvasp6 \               -Duse_bse_te \               -Dtbdyn \               -Dfock_dblbuf  CPP         = flang -E -ffree-form -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)  FC          = mpif90 FCL         = mpif90  FREE        = -ffree-form..."

2024-02-06T15:19:10Z

Created page with "<pre> # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxGNU\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf CPP = flang -E -ffree-form -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS) FC = mpif90 FCL = mpif90 FREE = -ffree-form..."

New page

<pre>
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf

CPP = flang -E -ffree-form -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)

FC = mpif90
FCL = mpif90

FREE = -ffree-form -ffree-line-length-none

FFLAGS = -w -fno-fortran-main -Mbackslash

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 = clang
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)

OBJECTS_LIB = linpack_double.o

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

##
## 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 ?= -march=native
FFLAGS += $(VASP_TARGET_CPU)

# BLAS (mandatory)
AMDBLIS_ROOT ?= /path/to/your/amdblis/installation
BLAS = -L${AMDBLIS_ROOT}/lib -lblis

# LAPACK (mandatory)
AMDLIBFLAME_ROOT ?= /path/to/your/amdlibflame/installation
LAPACK = -L${AMDLIBFLAME_ROOT}/lib -lflame

# scaLAPACK (mandatory)
AMDSCALAPACK_ROOT ?= /path/to/your/amdscalapack/installation
SCALAPACK = -L${AMDSCALAPACK_ROOT}/lib -lscalapack

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

# FFTW (mandatory)
AMDFFTW_ROOT ?= /path/to/your/amdfftw/installation
LLIBS += -L$(AMDFFTW_ROOT)/lib -lfftw3
INCS += -I$(AMDFFTW_ROOT)/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>
---
[[makefile.include]]

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