Makefile.include.nvhpc ompi mkl omp - Revision history

Wolloch at 08:17, 23 March 2026

2026-03-23T08:17:08Z

← Older revision		Revision as of 08:17, 23 March 2026
Line 103:		Line 103:
	#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~~		#CPP_OPTIONS += -DVASPML_USE_MKL
	~~#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3~~		#CXX_ML = mpic++ -mp
	#CXX_ML = mpic++ -mp		#CXXFLAGS_ML = -O3 -std=c++17 -Wall -Wextra
	#CXXFLAGS_ML = -O3 -std=c++17 -Wall -Wextra		#INCLUDE_ML =
	#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>		</pre>
	----		----

Hampel at 13:11, 10 June 2025

2025-06-10T13:11:55Z

← Older revision		Revision as of 13:11, 10 June 2025
Line 27:		Line 27:

	# Redefine the standard list of O1 and O2 objects		# Redefine the standard list of O1 and O2 objects
	SOURCE_O1 := pade_fit.o minimax_dependence.o		SOURCE_O1 := pade_fit.o minimax_dependence.o wave_window.o
	SOURCE_O2 := pead.o		SOURCE_O2 := pead.o

Line 69:		Line 69:
	# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK		# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
	MKLROOT ?= /path/to/your/mkl/installation		MKLROOT ?= /path/to/your/mkl/installation
	#MKLLIBS = -Mmkl		MKLLIBS = -Mmkl
	MKLLIBS = -lmkl_intel_lp64 -lmkl_pgi_thread -lmkl_core -pgf90libs -mp -lpthread -lm -ldl		#MKLLIBS = -lmkl_intel_lp64 -lmkl_pgi_thread -lmkl_core -pgf90libs -mp -lpthread -lm -ldl

	# If you want to use scaLAPACK from MKL		# If you want to use scaLAPACK from MKL

Csheldon at 13:47, 18 December 2024

2024-12-18T13:47:47Z

← Older revision		Revision as of 13:47, 18 December 2024
Line 8:		Line 8:
	-Davoidalloc \		-Davoidalloc \
	-Dvasp6 \		-Dvasp6 \
	~~-Duse_bse_te \~~
	-Dtbdyn \		-Dtbdyn \
	-Dqd_emulate \		-Dqd_emulate \
Line 16:		Line 15:
	CPP = nvfortran -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $$(FUFFIX) > $$(SUFFIX)		CPP = nvfortran -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $$(FUFFIX) > $$(SUFFIX)

	FC = mpif90 -mp		FC = mpif90 -mp
	FCL = mpif90 -mp -c++libs		FCL = mpif90 -mp -c++libs

Line 26:		Line 25:

	DEBUG = -Mfree -O0 -traceback		DEBUG = -Mfree -O0 -traceback

	~~OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o~~

	# Redefine the standard list of O1 and O2 objects		# Redefine the standard list of O1 and O2 objects
	SOURCE_O1 := pade_fit.o		SOURCE_O1 := pade_fit.o minimax_dependence.o
	SOURCE_O2 := pead.o		SOURCE_O2 := pead.o

Line 51:		Line 48:
	## necessary ...		## necessary ...
	##		##
			# When compiling on the target machine itself , change this to the
			# relevant target when cross-compiling for another architecture
			VASP_TARGET_CPU ?= -tp host
			FFLAGS += $(VASP_TARGET_CPU)

	# Specify your NV HPC-SDK installation (mandatory)		# Specify your NV HPC-SDK installation (mandatory)
Line 66:		Line 67:
	INCS += -I$(QD)/include/qd		INCS += -I$(QD)/include/qd

	# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)		# Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK
	MKLROOT ?= /path/to/your/mkl/installation		MKLROOT ?= /path/to/your/mkl/installation
	~~LLIBS +~~= -Mmkl -L${MKLROOT}/lib~~/intel64~~ -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64		#MKLLIBS = -Mmkl
			MKLLIBS = -lmkl_intel_lp64 -lmkl_pgi_thread -lmkl_core -pgf90libs -mp -lpthread -lm -ldl

			# If you want to use scaLAPACK from MKL
			LLIBS_MKL = -L$(MKLROOT)/lib -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 $(MKLLIBS)

			# Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI)
			# Comment out the two lines below if you want to use scaLAPACK from MKL instead
			#SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
			#LLIBS_MKL = -L$(SCALAPACK_ROOT)/lib -lscalapack $(MKLLIBS)

			LLIBS += $(LLIBS_MKL)

	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 82:		Line 95:
	#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier		#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier

	# For the fftlib library (~~experimental~~)		# For the fftlib library (hardly any benefit in combination with MKL's FFTs)
	#CPP_OPTIONS+= -Dsysv		#CPP_OPTIONS+= -Dsysv
	#FCL += fftlib.o		#FCL += fftlib.o
Line 89:		Line 102:
	#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++ -mp
			#CXXFLAGS_ML = -O3 -std=c++17 -Wall -Wextra
			#INCLUDE_ML =
	</pre>		</pre>
	----		----

Huebsch at 15:06, 6 February 2024

2024-02-06T15:06:48Z

← Older revision		Revision as of 15:06, 6 February 2024
Line 91:		Line 91:
	</pre>		</pre>
	----		----
			[[makefile.include]]

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

Ftran at 08:28, 20 October 2023

2023-10-20T08:28:30Z

← Older revision		Revision as of 08:28, 20 October 2023
Line 91:		Line 91:
	</pre>		</pre>
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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

Huebsch at 09:58, 20 January 2022

2022-01-20T09:58:15Z

← Older revision		Revision as of 09:58, 20 January 2022
Line 90:		Line 90:
	#LLIBS += -ldl		#LLIBS += -ldl
	</pre>		</pre>
			----
			[[The_VASP_Manual\|Contents]]

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

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

 # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxNV\" \               -DMPI -DMPI_BLOCK=8000 -Duse_collecti..."

2022-01-19T07:56:44Z

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

New page

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

CPP = nvfortran -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $*$(FUFFIX) > $*$(SUFFIX)

FC = mpif90 -mp
FCL = mpif90 -mp -c++libs

FREE = -Mfree

FFLAGS = -Mbackslash -Mlarge_arrays

OFLAG = -fast

DEBUG = -Mfree -O0 -traceback

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o

# Redefine the standard list of O1 and O2 objects
SOURCE_O1 := pade_fit.o
SOURCE_O2 := pead.o

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

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS = nvc++ --no_warnings

##
## 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 ...
##

# Specify your NV HPC-SDK installation (mandatory)
#... first try to set it automatically
NVROOT =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')

# If the above fails, then NVROOT needs to be set manually
#NVHPC ?= /opt/nvidia/hpc_sdk
#NVVERSION = 21.11
#NVROOT = $(NVHPC)/Linux_x86_64/$(NVVERSION)

# Software emulation of quadruple precsion (mandatory)
QD ?= $(NVROOT)/compilers/extras/qd
LLIBS += -L$(QD)/lib -lqdmod -lqd
INCS += -I$(QD)/include/qd

# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
MKLROOT ?= /path/to/your/mkl/installation
LLIBS += -Mmkl -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
INCS += -I$(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

# For the fftlib library (experimental)
#CPP_OPTIONS+= -Dsysv
#FCL += fftlib.o
#CXX_FFTLIB = nvc++ -mp --no_warnings -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS += fftlib
#LLIBS += -ldl
</pre>