Korištenje
| Verzija | Modul |
|---|
| 4.1.5 | siesta/4.1.5 |
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| Code Block |
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% module load siesta/4.1.5
% siesta
Siesta Version : 4.1.5
Architecture : unknown
Compiler version: ifort (IFORT) 19.0.0.117 20180804
Compiler flags : mpifort -O2 -fPIC -fp-model source -qopenmp -I/apps/netcdf-fortran/4.5.3/include/
PP flags : -DFC_HAVE_ABORT -DMPI -qopenmp -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__METIIS -DSIESTA__ELPA -I/apps/elpa/2020.11.001/avx2/include/elpa-2020.11.001/modules -DSIESTA__DIAG_2STAGE
Libraries : libsiestaLAPACK.a libsiestaBLAS.a libfdict.a libncdf.a -qopenmp -mkl=paralleel -i8 -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_sequential -lmkl_blas95_lp64 -L/apps/netcdf-c/4.7.4/lib/ -L/apps/netcdf-fortran/4.5.3/lib/ -L/apps/hdf5/1.12.0/lib/ -lnetcdff -lnetcdf -lhdf5_fortran -lhdf5 -lz -L/apps/metis/5.1.0/lib/ -lmetis -L/apps/elpa/2020.11.001/avx2/lib/ -lelpa
PARALLEL version
NetCDF-4 support
NetCDF-4 MPI-IO support
METIS ordering support
... |
Instalacija
Programski paket SIESTA je pripremljen s kompajlerom Intel 2019, Intel MKL Scalapack i MPI implementacijom OpenMPI 3.0.0. Instalacija je obavljena pripremom pomoćnih biblioteka na koje se paket oslanja, dopremanjem izvornog koda, učitavanjem potrebnih modula za kompajler i MPI paralelizaciju te kompajliranjem samog paketa.
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Izvorni kod se može pronaći na sjedištu: https://gitlab.com/siesta-project/siesta
Priprema
HD5
https://www.hdfgroup.org/downloads/hdf5/source-code/
| Code Block |
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|
module load mpi/openmpi3-intel-x86_64
CC=mpicc CXX=mpicxx FC=mpifort F90=mpif90 ./configure --prefix=/apps/hdf5/1.12.0 --enable-parallel --enable-fortran
make -j8
make install |
NetCDF
https://parallel-netcdf.github.io/
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| Code Block |
|---|
|
module load mpi/openmpi3-intel-x86_64
LD_LIBRARY_PATH="/apps/netcdf-c/4.7.4/lib/:$LD_LIBRARY_PATH" CC=mpicc
CXX=mpicxx FC=mpifort F90=ifort CPPFLAGS="-I/apps/netcdf-c/4.7.4/include/"
LDFLAGS="-L/apps/netcdf-c/4.7.4/lib/" ./configure
--prefix=/apps/netcdf-fortran/4.5.3/
make -j8
make install |
METIS
http://glaros.dtc.umn.edu/gkhome/metis/metis/download
| Code Block |
|---|
|
make config prefix=/apps/metis/5.1.0/ cc=icc
make install |
ELPA
https://elpa.mpcdf.mpg.de/elpa-tar-archive
| Code Block |
|---|
|
module load mpi/openmpi3-intel-x86_64
LIBS="-qopenmp -mkl=parallel -i8 -lmkl_core -lmkl_scalapack_lp64
-lmkl_blacs_openmpi_lp64 -lmkl_sequential -lmkl_blas95_lp64"
./configure --prefix=/apps/elpa/2020.11.001/avx2
make -j8
make install |
Kompajliranje i instalacija SIESTA
| Code Block |
|---|
| title | Dopremanje izvornog koda i otpakiranje |
|---|
|
wget -c https://gitlab.com/siesta-project/siesta/-/package_files/6659062/download -O siesta-4.1.5.tar.gz
tar -v -xzf siesta-4.1.5.tar.gz
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