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* Installation [#e7fefe8d]
Below how to compile OpenMX is described. We are supposed to use the latest version of OpenMX (3.9).
#Contents
** Prep [#g1721390]
** Download [#b658e611]
** Edit makefile [#ye97f41a]
** Applying the patch [#m3c74511]
Go to source directory and set the compiler and options as follows
** Editing makefile [#ye97f41a]
Go to the source directory and set the compiler and options in makefile as follows
CC = mpiicc -O3 -xHOST -qopenmp -ip -no-prec-div -I$(MKLROOT)/include/fftw -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX
FC = mpiifort -O3 -xHOST -qopenmp -ip -no-prec-div -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX
LIB= -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -mkl=parallel -lifcore
** Make [#q382e136]
In the source directory (source/) type
$ make
** Testing [#y4529da9]
In the work/ directory, type
$ mpirun -np 4 ../source/openmx --runtest
or in other directory do the same.
In the latter case, make sure that input_example is copied from the "work" directory.