Makefile.include.gnu omp - Revision history

Wolloch at 07:59, 23 March 2026

2026-03-23T07:59:16Z

← Older revision		Revision as of 07:59, 23 March 2026
Line 87:		Line 87:
	#LLIBS += -ldl		#LLIBS += -ldl

	# 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++ -fopenmp
	~~#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3~~		#CXXFLAGS_ML = -O3 -std=c++17 -Wall -Wextra
	#CXX_ML = mpic++ -fopenmp		#INCLUDE_ML = -I$(OPENBLAS_ROOT)/include
	#CXXFLAGS_ML = -O3 -std=c++17 ~~-pedantic-errors~~ -Wall -Wextra
	#INCLUDE_ML = -I$(OPENBLAS_ROOT)/include
	</pre>		</pre>
	----		----

Csheldon at 13:44, 18 December 2024

2024-12-18T13:44:48Z

← Older revision		Revision as of 13:44, 18 December 2024
Line 8:		Line 8:
	-Davoidalloc \		-Davoidalloc \
	-Dvasp6 \		-Dvasp6 \
	~~-Duse_bse_te \~~
	-Dtbdyn \		-Dtbdyn \
	-Dfock_dblbuf \		-Dfock_dblbuf \
Line 20:		Line 19:
	FREE = -ffree-form -ffree-line-length-none		FREE = -ffree-form -ffree-line-length-none

	FFLAGS = -w -ffpe-summary=~~invalid,zero,overflow~~		FFLAGS = -w -ffpe-summary=none

	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 52:		Line 47:
	# 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 +~~= -march=native		VASP_TARGET_CPU ?= -march=native
			FFLAGS += $(VASP_TARGET_CPU)

	# For gcc-10 and higher (comment out for older versions)		# For gcc-10 and higher (comment out for older versions)
Line 72:		Line 68:
	INCS += -I$(FFTW_ROOT)/include		INCS += -I$(FFTW_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 90:		Line 86:
	#LIBS += fftlib		#LIBS += fftlib
	#LLIBS += -ldl		#LLIBS += -ldl

			# For machine learning library vaspml (experimental)
			#CPP_OPTIONS += -Dlibvaspml
			#CPP_OPTIONS += -DVASPML_USE_CBLAS
			#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3
			#CXX_ML = mpic++ -fopenmp
			#CXXFLAGS_ML = -O3 -std=c++17 -pedantic-errors -Wall -Wextra
			#INCLUDE_ML = -I$(OPENBLAS_ROOT)/include
	</pre>		</pre>
	----		----

Huebsch at 15:02, 6 February 2024

2024-02-06T15:02:37Z

← Older revision		Revision as of 15:02, 6 February 2024
Line 92:		Line 92:
	</pre>		</pre>
	----		----
			[[makefile.include]]

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

Ftran at 09:01, 20 October 2023

2023-10-20T09:01:21Z

← Older revision		Revision as of 09:01, 20 October 2023
Line 92:		Line 92:
	</pre>		</pre>
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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

Vaspmaster at 12:32, 9 April 2022

2022-04-09T12:32:54Z

← Older revision		Revision as of 12:32, 9 April 2022
Line 83:		Line 83:
	#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier		#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier

	# For the fftlib library (~~experimental~~)		# For the fftlib library (recommended)
	#CPP_OPTIONS+= -Dsysv		#CPP_OPTIONS+= -Dsysv
	#FCL += fftlib.o		#FCL += fftlib.o

Vaspmaster at 17:17, 20 January 2022

2022-01-20T17:17:25Z

← Older revision		Revision as of 17:17, 20 January 2022
Line 16:		Line 16:

	FC = mpif90 -fopenmp		FC = mpif90 -fopenmp
	FCL = mpif90 -fopenmp ~~-lstdc++~~		FCL = mpif90 -fopenmp

	FREE = -ffree-form -ffree-line-length-none		FREE = -ffree-form -ffree-line-length-none
Line 22:		Line 22:
	FFLAGS = -w -ffpe-summary=invalid,zero,overflow		FFLAGS = -w -ffpe-summary=invalid,zero,overflow

	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 33:		Line 33:
	CPP_LIB = $(CPP)		CPP_LIB = $(CPP)
	FC_LIB = $(FC)		FC_LIB = $(FC)
	CC_LIB = gcc		CC_LIB = gcc
	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 = g++		CXX_PARS = g++
			LLIBS = -lstdc++

	##		##

Huebsch at 09:51, 20 January 2022

2022-01-20T09:51:51Z

← Older revision		Revision as of 09:51, 20 January 2022
Line 90:		Line 90:
	#LLIBS += -ldl		#LLIBS += -ldl
	</pre>		</pre>
			----
			[[The_VASP_Manual\|Contents]]

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

Huebsch at 16:55, 19 January 2022

2022-01-19T16:55:19Z

← Older revision		Revision as of 16:55, 19 January 2022
Line 55:		Line 55:
	# For gcc-10 and higher (comment out for older versions)		# For gcc-10 and higher (comment out for older versions)
	FFLAGS += -fallow-argument-mismatch		FFLAGS += -fallow-argument-mismatch

			# BLAS and LAPACK (mandatory)
			OPENBLAS_ROOT ?= /path/to/your/openblas/installation
			BLASPACK = -L$(OPENBLAS_ROOT)/lib -lopenblas

	# scaLAPACK (mandatory)		# scaLAPACK (mandatory)
	SCALAPACK_ROOT ?= /path/to/your/scalapack/installation		SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
	~~LLIBS +~~= -L$(SCALAPACK_ROOT)/lib -lscalapack		SCALAPACK = -L$(SCALAPACK_ROOT)/lib -lscalapack

	~~# BLAS and LAPACK (mandatory)~~		LLIBS += $(SCALAPACK) $(BLASPACK)
	~~OPENBLAS_ROOT ?= /path/to/your/openblas/installation~~
	LLIBS += -L$(~~OPENBLAS_ROOT~~)~~/lib -lopenblas~~

	# FFTW (mandatory)		# FFTW (mandatory)

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

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

2022-01-19T07:32:58Z

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

New page

{{DISPLAYTITLE:makefile.include.gnu_omp}}
<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 \
-D_OPENMP

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

FC = mpif90 -fopenmp
FCL = mpif90 -fopenmp -lstdc++

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

FFLAGS = -w -ffpe-summary=invalid,zero,overflow

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

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS = g++

##
## 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 += -march=native

# For gcc-10 and higher (comment out for older versions)
FFLAGS += -fallow-argument-mismatch

# scaLAPACK (mandatory)
SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
LLIBS += -L$(SCALAPACK_ROOT)/lib -lscalapack

# BLAS and LAPACK (mandatory)
OPENBLAS_ROOT ?= /path/to/your/openblas/installation
LLIBS += -L$(OPENBLAS_ROOT)/lib -lopenblas

# FFTW (mandatory)
FFTW_ROOT ?= /path/to/your/fftw/installation
LLIBS += -L$(FFTW_ROOT)/lib -lfftw3 -lfftw3_omp
INCS += -I$(FFTW_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

# For the fftlib library (experimental)
#CPP_OPTIONS+= -Dsysv
#FCL += fftlib.o
#CXX_FFTLIB = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
#LIBS += fftlib
#LLIBS += -ldl
</pre>