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  • 1 (2020-09-30 (水) 19:42:06)
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Installation †

Below how to compile OpenMX is described. We are supposed to use the latest version of OpenMX (3.9).

Prep †

Download †

Applying the patch †

Editing makefile †

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 †

In the source directory (source/) type

 $ make

Testing †

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.