Install Yambo on Ubuntu/LinuxMint with Intel compiler - Revision history

Attacc at 22:24, 7 February 2025

2025-02-07T22:24:39Z

← Older revision		Revision as of 22:24, 7 February 2025
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	'''and then use them in Yambo:'''		'''and then use them in Yambo:'''

	./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=~~ifort~~ F77=~~ifort~~ --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl \		./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=ifx F77=ifx --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl \
	--enable-slepc-linalg --with-petsc-path="${INSTALL_DIR}" --with-slepc-path="${INSTALL_DIR}"		--enable-slepc-linalg --with-petsc-path="${INSTALL_DIR}" --with-slepc-path="${INSTALL_DIR}"

Attacc at 22:23, 7 February 2025

2025-02-07T22:23:55Z

← Older revision		Revision as of 22:23, 7 February 2025
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	to use MKL also for BLACS and SCALAPACK.		to use MKL also for BLACS and SCALAPACK.

	./configure CC=icx MPICC=mpiicx MPIFC=~~mpiifort~~ MPIF77=~~mpiifort FC=ifort F77=ifort~~ --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl --enable-slepc-linalg		./configure CC=icx MPICC=mpiicx MPIFC=mpiifx MPIF77=mpiifx --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl --enable-slepc-linalg
	--with-blacs-libs=mkl --with-scalpack-libs=mkl		--with-blacs-libs=mkl --with-scalpack-libs=mkl

Attacc at 22:21, 7 February 2025

2025-02-07T22:21:53Z

← Older revision		Revision as of 22:21, 7 February 2025
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	./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=ifort F77=ifort --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl --enable-slepc-linalg		./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=ifort F77=ifort --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl --enable-slepc-linalg
			--with-blacs-libs=mkl --with-scalpack-libs=mkl

	finally compile the code with:		finally compile the code with:

Attacc at 12:13, 11 June 2024

2024-06-11T12:13:49Z

← Older revision		Revision as of 12:13, 11 June 2024
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	export PETSC_DIR=$PWD		export PETSC_DIR=$PWD
	export PETSC_ARCH=linux-opt		export PETSC_ARCH=linux-opt
	export INSTALL_DIR=/home/attacc/local_single # where you want to install the libraries		<span style="color:blue">export INSTALL_DIR=/home/attacc/local_single</span> # where you want to install the libraries
	./configure --prefix=${INSTALL_DIR} CC=mpiicx CXX=mpiicx FC=mpiifx --with-blas-lapack-dir=${MKLROOT} --with-scalapack-dir=${MKLROOT} --with-precision=single		./configure --prefix=${INSTALL_DIR} CC=mpiicx CXX=mpiicx FC=mpiifx --with-blas-lapack-dir=${MKLROOT} --with-scalapack-dir=${MKLROOT} --with-precision=single
	make		make

Attacc at 12:13, 11 June 2024

2024-06-11T12:13:05Z

← Older revision		Revision as of 12:13, 11 June 2024
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	<span style="color:red">Nota bene</span>: every time you compile or use yambo, you have to load the Intel variables with the command: '''source /opt/intel/oneapi/setvars.sh'''		<span style="color:red">Nota bene</span>: every time you compile or use yambo, you have to load the Intel variables with the command: '''source /opt/intel/oneapi/setvars.sh'''

	If you have problems compiling PetSC and Slepc inside Yambo you can download them separately ~~the~~ configure and compile them with ~~the commands:~~<br><br>		If you have problems compiling PetSC and Slepc inside Yambo you can download them separately, configure and compile them and the link the libraries with Yambo.<br><br>
	'''for PetSC:'''		'''for PetSC:'''
	Download last version, for example:		Download last version, for example:

Attacc at 12:08, 11 June 2024

2024-06-11T12:08:27Z

← Older revision		Revision as of 12:08, 11 June 2024
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	make install		make install

	and then use them in Yambo:		'''and then use them in Yambo:'''

	./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=ifort F77=ifort --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl \		./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=ifort F77=ifort --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl \
	--enable-slepc-linalg --with-petsc-path="${INSTALL_DIR}" --with-slepc-path="${INSTALL_DIR}"		--enable-slepc-linalg --with-petsc-path="${INSTALL_DIR}" --with-slepc-path="${INSTALL_DIR}"

Attacc at 12:06, 11 June 2024

2024-06-11T12:06:05Z

← Older revision		Revision as of 12:06, 11 June 2024
Line 49:		Line 49:
	and then use them in Yambo:		and then use them in Yambo:

	./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=ifort F77=ifort --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl \~~<br>~~		./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=ifort F77=ifort --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl \
	--enable-slepc-linalg --with-petsc-path="${INSTALL_DIR}" --with-slepc-path="${INSTALL_DIR}"		--enable-slepc-linalg --with-petsc-path="${INSTALL_DIR}" --with-slepc-path="${INSTALL_DIR}"

Attacc at 12:05, 11 June 2024

2024-06-11T12:05:50Z

← Older revision		Revision as of 12:05, 11 June 2024
Line 49:		Line 49:
	and then use them in Yambo:		and then use them in Yambo:

	./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=ifort F77=ifort --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl \ <br>		./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=ifort F77=ifort --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl \<br>
	--enable-slepc-linalg --with-petsc-path="${INSTALL_DIR}" --with-slepc-path="${INSTALL_DIR}"		--enable-slepc-linalg --with-petsc-path="${INSTALL_DIR}" --with-slepc-path="${INSTALL_DIR}"

Attacc at 12:05, 11 June 2024

2024-06-11T12:05:37Z

← Older revision		Revision as of 12:05, 11 June 2024
Line 49:		Line 49:
	and then use them in Yambo:		and then use them in Yambo:

	./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=ifort F77=ifort --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl --enable-slepc-linalg \		./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=ifort F77=ifort --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl \ <br>
	--with-petsc-path="${INSTALL_DIR}" --with-slepc-path="${INSTALL_DIR}"		--enable-slepc-linalg --with-petsc-path="${INSTALL_DIR}" --with-slepc-path="${INSTALL_DIR}"

Attacc at 12:05, 11 June 2024

2024-06-11T12:05:12Z

← Older revision		Revision as of 12:05, 11 June 2024
Line 23:		Line 23:
	<span style="color:red">Nota bene</span>: every time you compile or use yambo, you have to load the Intel variables with the command: '''source /opt/intel/oneapi/setvars.sh'''		<span style="color:red">Nota bene</span>: every time you compile or use yambo, you have to load the Intel variables with the command: '''source /opt/intel/oneapi/setvars.sh'''

	If you have problems compiling PetSC and Slepc inside Yambo you can download them ~~seperately~~ the configure and compile them with the commands:<br><br>		If you have problems compiling PetSC and Slepc inside Yambo you can download them separately the configure and compile them with the commands:<br><br>
	'''for PetSC:'''		'''for PetSC:'''
	Download last version, for example:		Download last version, for example:

	wget https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-3.21.2.tar.gz		wget https://web.cels.anl.gov/projects/petsc/download/release-snapshots/petsc-3.21.2.tar.gz
	tar zxvf petsc-3.21.2.tar.gz		tar zxvf petsc-3.21.2.tar.gz
	cd petsc-3.21.2		cd petsc-3.21.2
	export PETSC_DIR=$PWD		export PETSC_DIR=$PWD
	~~./configure -~~-~~prefix~~=/home/attacc/~~local_usr~~/ CC=~~icx~~ CXX=~~icx~~ FC=~~mpiifort~~ --with-blas-lapack-dir=${MKLROOT} --with-scalapack-dir=${MKLROOT}		export PETSC_ARCH=linux-opt
			export INSTALL_DIR=/home/attacc/local_single # where you want to install the libraries
			./configure --prefix=${INSTALL_DIR} CC=mpiicx CXX=mpiicx FC=mpiifx --with-blas-lapack-dir=${MKLROOT} --with-scalapack-dir=${MKLROOT} --with-precision=single
	make		make
	make install		make install

			Notice that if you use Yambo_nl you have to compile the libraries in double-precision

	'''for the SlePC:'''		'''for the SlePC:'''
			wget https://slepc.upv.es/download/distrib/slepc-3.21.1.tar.gz
			cd slepc-3.21.1/
			export SLEPC_DIR=$PWD
			./configure --prefix=${INSTALL_DIR}
			make
			make install

	and then use them in Yambo:		and then use them in Yambo:

			./configure CC=icx MPICC=mpiicx MPIFC=mpiifort MPIF77=mpiifort FC=ifort F77=ifort --enable-open-mp --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl --enable-slepc-linalg \
			--with-petsc-path="${INSTALL_DIR}" --with-slepc-path="${INSTALL_DIR}"