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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 |
MUMPS
http://mumps.enseeiht.fr/index.php?page=dwnld#form
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module load mpi/openmpi3-intel-x86_64
cd MUMPS_5.3.5
cp Make.inc/Makefile.INTEL.PAR Makefile.inc
make all
cp -R lib/ include/ /apps/mumps/5.3.5/ |
Kompajliranje i instalacija SIESTA
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# parallel compile @ Isabella
CC = mpicc
FPP = $(FC) -E -P
FC = mpifort
FC_SERIAL = ifort
FFLAGS = -O2 -fPIC -fp-model source -qopenmp
MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE=.
FPPFLAGS += -DMPI -qopenmp
LIBS += -qopenmp -mkl=parallel -i8 -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_sequential -lmkl_blas95_lp64
LIBS += -L/apps/netcdf-c/4.7.4/lib/ -L/apps/netcdf-fortran/4.5.3/lib/ -L/apps/hdf5/1.12.0/lib/ -lnetcdff -lnetcdf -lhdf5_fortran -lhdf5 -lz
# fdict
COMP_LIBS += libfdict.a
# ncdf
COMP_LIBS += libncdf.a
FPPFLAGS += -DNCDF -DNCDF_4 -DNCDF_PARALLEL
FFLAGS += -I/apps/netcdf-fortran/4.5.3/include/
# metis
LIBS += -L/apps/metis/5.1.0/lib/ -lmetis
FPPFLAGS += -DSIESTA__METIS
# elpa
LIBS += -L/apps/elpa/2020.11.001/avx2/lib/ -lelpa
FPPFLAGS += -DSIESTA__ELPA -I/apps/elpa/2020.11.001/avx2/include/elpa-2020.11.001/modules
# mumps
LIBS += -L/apps/mumps/5.3.5/lib/ -lzmumps -lmumps_common -lpord
FPPFLAGS += -DSIESTA__MUMPS
FFLAGS += -I/apps/mumps/5.3.5/include/ |
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make -j8
cp siesta /apps/siesta/4.1.5/avx2 |
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cd siesta-4.1.5/Util
find . -name Makefile -exec sed -i 's/$(LDFLAGS)/$(LDFLAGS) -qopenmp/g' {} \;
./build_all
find . -type f -executable -exec cp {} /apps/siesta/4.1.5/avx2 \;
ls /apps/siesta/4.1.5/avx2/
h2o/ eig2bxsf* fractional* ionplot.sh* pblas_prb* simple* surf.py*
2dplot.py* eigfat2plot* get_chem_labels* macroave* pi3* simple_mpi_parallel* tbtrans*
Eig2DOS* f2fmaster* hsx2hs gnubands* macroave md2axsf* plstm* simple_mpi_serial* ts2ts*
blacs_prb* f2fslave* grid1d* mixps* plsts* simple_pipes_parallel* tselecs.sh*
ccViz* fat* grid2d* mprop* protoNEB* simple_pipes_serial* vib2xsf*
clean_all.sh* fcbuild* hs2hsx* optical* rho2xsf* tbtrans* xv2xsf*
fmpdos* simple_sockets_parallel* vibra*
denchar* fdf2grimme* hsx2hs* optical_input* sies2arc* simple_sockets_serial* xv2xsf*
driver* hs2hsx* fmpdos* int_explorer* md2axsf para* plsts* readwf* siesta* vib2xsf* spin_texture*
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