Machine specific configure scripts: Difference between revisions

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== Preinstalled ==
== Yambo @ HPC machines ==
 
The GPL version of Yambo is already installed on different HPC systems around the world, here we report some of them:
The GPL version of Yambo is already installed on different HPC systems around the world, here we report some of them:
Niflheim at Technical University of Denmark
* Leonardo at CINECA
SP6 at CINECA
* Eurora at CINECA
Arina at SGI at Universidad del Pais Vasco.
* Niflheim at Technical University of Denmark
Core.Sam at University of Pittsburgh.
* SP6 at CINECA
* Arina at SGI at Universidad del Pais Vasco.
* Core.Sam at University of Pittsburgh.


==  HPCs ==
Below are some configure options that have been used in the past. Of course, since compilers and architectures vary a lot, there are no guarantees that they will work on your system. Be particularly careful when specifying FCFLAGS, as you may override settings which are necessary for compilation, e.g. -nofor_main with ifort.
Below are some configure options that have been used in the past. Of course, since compilers and architectures vary a lot, there are no guarantees that they will work on your system. Be particularly careful when specifying FCFLAGS, as you may override settings which are necessary for compilation, e.g. -nofor_main with ifort.


=== EURORA @ CINECA ===
<!-- CH: Suggest to list/group these in order of architecture, linux, IBM, Cray, OS/X, etc -->
 
EURORA is a hybrid supercomputer, with Intel Xeon andyBridge processors and GPU NVIDIA Tesla K20 accelerators


<nowiki>
== CINECA HPC centre ==
module load autoload/0.1 intel/cs-xe-2013--binary intelmpi/4.1.0--binary mkl/11.0.1--binary gnu/4.6.3 cuda/5.0.35 qe/5.0.3 netcdf/4.1.3--intel--cs-xe-2013--binary hdf5/1.8.9_ser--intel-
=== Leonardo ===
-cs-xe-2013--binary szip/2.1--gnu--4.6.3 zlib/1.2.7--gnu--4.6.3
./configure --with-p2y=5.0 \
--with-iotk=/cineca/prod/build/applications/qe/5.0.3/cuda--5.0.35/BA_WORK/espresso-5.0.3/iotk/ \
--with-netcdf-lib=/cineca/prod/libraries/netcdf/4.1.3/intel--cs-xe-2013--binary/lib/ \
--with-netcdf-include=/cineca/prod/libraries/netcdf/4.1.3/intel--cs-xe-2013--binary/include \
--with-netcdf-link="-L/cineca/prod/libraries/hdf5/1.8.9_ser/intel--cs-xe-2013--binary/lib -L/cineca/prod/libraries/szip/2.1/gnu--4.6.3/lib -lhdf5_fortran -lhdf5_hl -lhdf5 -lnetcdff -lnetcdf -lcurl -lsz -lz"
</nowiki>


=== IBM AIX and xlf (SP6, CINECA) ===
To do ..


Linking with netCDF, PWscf, FFTW.
=== EURORA SP6 ===
Production runs


<nowiki>
EURORA is a hybrid supercomputer, with Intel Xeon andyBridge processors and GPU NVIDIA Tesla K20 accelerators
export CPP=cpp
export CC=xlc_r
export F77=xlf_r
export FC=xlf90_r
export FCFLAGS='-O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f'
./configure --build=powerpc-ibm --with-fftw=/cineca/prod/libraries/fftw/3.2.2/xl--10.1/lib
--with-netcdf-lib=/cineca/prod/libraries/netcdf/4.0.1/xl--10.1/lib
--with-netcdf-include=/cineca/prod/libraries/netcdf/4.0.1/xl--10.1/include
--with-iotk=/cineca/prod/build/applications/QuantumESPRESSO/4.1/xl--10.1/BA_WORK/QuantumESPRESSO-4.1/iotk
--with-p2y=4.0
</nowiki>
 
To compile, use GNU make:
./gmake yambo interfaces
GNU/Linux: ifort
 
ifort 11.0 with netCDF and iotk/p2y 4.0 support, serial
./configure FC=ifort --with-netcdf-lib=/usr/local/libraries/netcdf/4.0.1/ifort--11.1/lib --with-netcdf-include=
/usr/local/libraries/netcdf/4.0.1/ifort--11.1/include --with-iotk=/opt/espresso/4.1.2/iotk/ --with-p2y=4.0 --with-blacs=no
BLAS, LAPACK and FFTW linked using the mkl libraries
 
The correct linking path can be found here (thanks to Giovanni Pizzi for this!!!). A typical configure command line that can be used to link the mkl BLAS, LAPACK and FFTW is
 
<nowiki>
./configure FC=ifort \
--with-blas="-L/opt/intel/Compiler/11.1/073/mkl/lib/em64t/ -lmkl_core -lmkl_intel_lp64 -lmkl_sequential" \
--with-lapack="-L/opt/intel/Compiler/11.1/073/mkl/lib/em64t/ -lmkl_core -lmkl_intel_lp64 -lmkl_sequential" \
--with-blacs="-L/opt/intel/Compiler/11.1/073/mkl/lib/em64t/ -lmkl_core -lmkl_intel_lp64 -lmkl_sequential" \
--with-scalapack="-L/opt/intel/Compiler/11.1/073/mkl/lib/em64t/ -lmkl_core -lmkl_intel_lp64 -lmkl_sequential" \
--with-fftw="/opt/intel/Compiler/11.1/073/mkl/lib/em64t/" \
--with-fftw-lib="-lmkl_core -lmkl_intel_lp64 -lmkl_sequential" \
</nowiki>
Production runs
 
FCFLAGS='-O3 -xW -tpp7 -assume bscc -nofor_main'
LDFLAGS='-xW' --with-blacs=no
./configure FC=mpif90
Debugging runs
 
./configure --enable-debug FC=mpif90 CFLAGS='-O0 -g'
FCFLAGS='-O0 -tpp7 -C -check noarg_temp_created -w90 -w95
-assume bscc -nofor_main -g' --with-blacs=no
GNU/Linux: g95
 
Debugging runs
 
./configure FC=g95 FCFLAGS='-O0 -fbackslash -g' CFLAGS='-O0 -g -Dextcus -Dextfus' CC=gcc --with-blacs=no
Production runs
 
./configure FC=g95 FCFLAGS="-O3 -fbackslash -fno-second-underscore"
GNU/Linux: gfortran
 
Debugging runs
 
./configure --enable-debug --without-mpi FC=gfortran
FCFLAGS='-O0 -g -fbounds-check' CFLAGS='-O0 -g -Dextcus -Dextfus'
CC=gcc --with-blacs=no
GNU/Linux: PGI Fortran
 
./configure FC=pgf95
GNU/Linux: SUN Fortran
 
./configure FC=f95
GNU/Linux: Pathscale Fortran
 
./configure FC=pathf90 PFC=mpif90 FCFLAGS="-fno-second-underscore" UFFLAGS="-fno-second-underscore"
GNU/Linux: Open64 Fortran
 
./configure FC=openf95 FCFLAGS="-fno-second-underscore" UFFLAGS="-fno-second-underscore"
GNU/Linux using xlf
 
Tested on Mare nostrum (ppc64)
Production runs
 
./configure CC=xlc F77=xlf PFC=mpif90 --with-blacs=no
with NETCDF support
 
./configure CC=xlc F77=xlf PFC=mpif90 \
--with-netcdf-include=/gpfs/apps/NETCDF/netcdf-3.6.0_64/include \
--with-netcdf-lib=/gpfs/apps/NETCDF/netcdf-3.6.0_64/lib --with-blacs=no
Magerit (CeSViMa)
 
Production runs with NetCDF support
 
./configure PF90=xlf90_r FC=xlf90_r F77=xlf_r CC=xlc_r CPP="cpp -P" \ --with-blas=/gpfs/apps/BLAS/1.0.0/64/lib/libblas.a --with-lapack=/gpfs/apps/LAPACK/3.0/64/liblapack.a \ --with-netcdf-include=/gpfs/apps/NETCDF/3.6.0/64/include --with-netcdf-lib=/gpfs/apps/NETCDF/3.6.0/64/lib \ --with-fftw=/gpfs/apps/FFTW/3.2/64/lib
Default
 
./configure
ACML libraries
 
Production runs
 
./configure --with-blas=$ACMLPATH/libacml.a --with-lapack=$ACMLPATH/libacml.a
FFT in ACML not supported yet
MKL libraries


Production runs
module load autoload/0.1 intel/cs-xe-2013--binary intelmpi/4.1.0--binary mkl/11.0.1--binary gnu/4.6.3 cuda/5.0.35 qe/5.0.3 netcdf/4.1.3--intel--cs-xe-2013--binary hdf5/1.8.9_ser--intel--cs-xe-2013--binary szip/2.1--gnu--4.6.3 zlib/1.2.7--gnu--4.6.3
./configure --with-p2y=5.0 \
--with-iotk=/cineca/prod/build/applications/qe/5.0.3/cuda--5.0.35/BA_WORK/espresso-5.0.3/iotk/ \
--with-netcdf-lib=/cineca/prod/libraries/netcdf/4.1.3/intel--cs-xe-2013--binary/lib/ \
--with-netcdf-include=/cineca/prod/libraries/netcdf/4.1.3/intel--cs-xe-2013--binary/include \
--with-netcdf-link="-L/cineca/prod/libraries/hdf5/1.8.9_ser/intel--cs-xe-2013--binary/lib -L/cineca/prod/libraries/szip/2.1/gnu--4.6.3/lib -lhdf5_fortran -lhdf5_hl -lhdf5 -lnetcdff -lnetcdf -lcurl -lsz -lz"


export MKLROOT=/applis/intel/mkl
=== IBM AIX and xlf ===
export MKLPATH=${MKLROOT}/lib/intel64
Linking with netCDF, PWscf, FFTW. Production runs
export MKLINCLUDE=${MKLROOT}/include
export CPP=cpp
export MKLLIBS="-L${MKLPATH} -I${MKLINCLUDE} -I${MKLINCLUDE}/intel64/lp64 -llapack -lmkl_blas95_lp64 -lmkl_lapack95_lp64 -Wl,--start-group
export CC=xlc_r
                ${MKLPATH}/libmkl_intel_lp64.a ${MKLPATH}/libmkl_sequential.a ${MKLPATH}/libmkl_core.a -Wl,--end-group -lpthread"
export F77=xlf_r
export FC=xlf90_r
export FCFLAGS='-O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f'
./configure --build=powerpc-ibm --with-fftw=/cineca/prod/libraries/fftw/3.2.2/xl--10.1/lib
--with-netcdf-lib=/cineca/prod/libraries/netcdf/4.0.1/xl--10.1/lib
--with-netcdf-include=/cineca/prod/libraries/netcdf/4.0.1/xl--10.1/include
--with-iotk=/cineca/prod/build/applications/QuantumESPRESSO/4.1/xl--10.1/BA_WORK/QuantumESPRESSO-4.1/iotk
--with-p2y=4.0


./configure FC=ifort F77=ifort --with-blas="$MKLLIBS" --with-lapack="$MKLLIBS"
== Other HPC centers ==
use this page to determine the exact library version for your system: Intel MKL Link Line Advisor
FFT in MKL are supported through the FFTW interface presents in the latest MKL packages.
--with-fftw="${MKLROOT}/interfaces/fftw3xf/"
--with-fftw-lib="${MKLROOT}/interfaces/fftw3xf/libfftw3xf_intel.a $MKLLIBS"
Copyright ©2008-2017 Andrea Marini

Latest revision as of 14:52, 9 September 2024

Yambo @ HPC machines

The GPL version of Yambo is already installed on different HPC systems around the world, here we report some of them:

  • Leonardo at CINECA
  • Eurora at CINECA
  • Niflheim at Technical University of Denmark
  • SP6 at CINECA
  • Arina at SGI at Universidad del Pais Vasco.
  • Core.Sam at University of Pittsburgh.

Below are some configure options that have been used in the past. Of course, since compilers and architectures vary a lot, there are no guarantees that they will work on your system. Be particularly careful when specifying FCFLAGS, as you may override settings which are necessary for compilation, e.g. -nofor_main with ifort.


CINECA HPC centre

Leonardo

To do ..

EURORA SP6

EURORA is a hybrid supercomputer, with Intel Xeon andyBridge processors and GPU NVIDIA Tesla K20 accelerators 

module load autoload/0.1 intel/cs-xe-2013--binary intelmpi/4.1.0--binary mkl/11.0.1--binary gnu/4.6.3 cuda/5.0.35 qe/5.0.3 netcdf/4.1.3--intel--cs-xe-2013--binary hdf5/1.8.9_ser--intel--cs-xe-2013--binary szip/2.1--gnu--4.6.3 zlib/1.2.7--gnu--4.6.3
./configure --with-p2y=5.0 \
--with-iotk=/cineca/prod/build/applications/qe/5.0.3/cuda--5.0.35/BA_WORK/espresso-5.0.3/iotk/ \
--with-netcdf-lib=/cineca/prod/libraries/netcdf/4.1.3/intel--cs-xe-2013--binary/lib/ \
--with-netcdf-include=/cineca/prod/libraries/netcdf/4.1.3/intel--cs-xe-2013--binary/include \
--with-netcdf-link="-L/cineca/prod/libraries/hdf5/1.8.9_ser/intel--cs-xe-2013--binary/lib -L/cineca/prod/libraries/szip/2.1/gnu--4.6.3/lib -lhdf5_fortran -lhdf5_hl -lhdf5 -lnetcdff -lnetcdf -lcurl -lsz -lz"

IBM AIX and xlf

Linking with netCDF, PWscf, FFTW. Production runs 

export CPP=cpp 
export CC=xlc_r
export F77=xlf_r
export FC=xlf90_r
export FCFLAGS='-O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f'
./configure --build=powerpc-ibm --with-fftw=/cineca/prod/libraries/fftw/3.2.2/xl--10.1/lib 
--with-netcdf-lib=/cineca/prod/libraries/netcdf/4.0.1/xl--10.1/lib 
--with-netcdf-include=/cineca/prod/libraries/netcdf/4.0.1/xl--10.1/include 
--with-iotk=/cineca/prod/build/applications/QuantumESPRESSO/4.1/xl--10.1/BA_WORK/QuantumESPRESSO-4.1/iotk 
--with-p2y=4.0

Other HPC centers

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